REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1dtu_1_A DATA FIRST_RESID 1 DATA SEQUENCE APDTSVSNKQ NFSTDVIYQI FTDRFSDGNP ANNPTGAAFD GTcTNLRLYc DATA SEQUENCE GGDWQGIINK INDGYLTGMG VTAIWISQPV ENIYSIINDS GVNNTAYHGY DATA SEQUENCE WARDFKKTNP AYGTIADFQN LIAAAHAKNI KVIIDFAPNH TSPASPDQPS DATA SEQUENCE FAENGRLYDN GTLLGGYTND TQNLFHHNGG TDFSTTENGI YKNLYDLADL DATA SEQUENCE NHNNSTVDVY LKDAIKMWLD LGIDGIRMDA VKHMPFGWQK SFMAAVNNYK DATA SEQUENCE PVFTFGEWFL GVNEVSPENH KFANESGMSL LDFRFAQKVR QVFRDNTDNM DATA SEQUENCE YGLKAMLEGS AADYAQVDDQ VTFIDNHDME RFHASNANRR KLEQALAFTL DATA SEQUENCE TSRGVPAIYY GTEQYMSGGT DPDNRARIPS FSTSTTAYQV IQKLAPLRKC DATA SEQUENCE NPAIAYGSTQ ERWINNDVLI YERKFGSNVA VVAVNRNLNA PASISGLVTS DATA SEQUENCE LPQGSYNDVL GGLLNGNTLS VGSGGAASNF TLAAGGTAVW QYTAATATPT DATA SEQUENCE IGHVGPMMAK PGVTITIDGR GFGSSKGTVY FGTTAVSGAD ITSWEDTQIK DATA SEQUENCE VKIPAVAGGN YNIKVANAAG TASNVYDNFE VLSGDQVSVR FVVNNATTAL DATA SEQUENCE GQNVYLTGSV SELGNWDPAK AIGPMYNQVV YQYPNWYYDV SVPAGKTIEF DATA SEQUENCE KFLKKQGSTV TWEGGSNHTF TAPSSGTATI NVNWQP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.565 177.584 -0.031 0.000 1.274 1 A CA 0.000 52.019 52.037 -0.031 0.000 0.836 1 A CB 0.000 18.970 19.000 -0.050 0.000 0.831 2 P HA 0.225 nan 4.420 nan 0.000 0.274 2 P C -0.029 177.243 177.300 -0.047 0.000 1.256 2 P CA 0.202 63.282 63.100 -0.035 0.000 0.795 2 P CB 0.421 32.096 31.700 -0.041 0.000 1.038 3 D N -0.765 119.615 120.400 -0.034 0.000 2.218 3 D HA -0.142 4.498 4.640 -0.000 0.000 0.204 3 D C 1.098 177.348 176.300 -0.083 0.000 0.976 3 D CA 1.812 55.791 54.000 -0.034 0.000 0.853 3 D CB -1.463 39.353 40.800 0.027 0.000 0.939 3 D HN 0.449 nan 8.370 nan 0.000 0.481 4 T N -2.747 111.749 114.554 -0.096 0.000 3.129 4 T HA 0.078 4.428 4.350 -0.000 0.000 0.251 4 T C 0.948 175.558 174.700 -0.150 0.000 1.117 4 T CA -0.226 61.791 62.100 -0.139 0.000 1.034 4 T CB -0.238 68.552 68.868 -0.129 0.000 0.968 4 T HN 0.096 nan 8.240 nan 0.000 0.526 5 S N 0.316 115.936 115.700 -0.133 0.000 2.572 5 S HA 0.190 4.660 4.470 -0.000 0.000 0.279 5 S C 1.417 175.907 174.600 -0.183 0.000 1.341 5 S CA -0.451 57.667 58.200 -0.136 0.000 1.043 5 S CB 1.144 64.278 63.200 -0.110 0.000 0.887 5 S HN 0.224 nan 8.310 nan 0.000 0.516 6 V N 4.483 124.288 119.914 -0.182 0.000 2.720 6 V HA -0.080 4.040 4.120 -0.000 0.000 0.256 6 V C 2.174 178.104 176.094 -0.273 0.000 1.082 6 V CA 2.439 64.604 62.300 -0.225 0.000 1.101 6 V CB -0.780 30.931 31.823 -0.187 0.000 0.693 6 V HN 1.023 nan 8.190 nan 0.000 0.479 7 S N -0.138 115.426 115.700 -0.226 0.000 2.561 7 S HA -0.003 4.467 4.470 -0.000 0.000 0.225 7 S C 1.071 175.575 174.600 -0.159 0.000 0.977 7 S CA 0.335 58.410 58.200 -0.208 0.000 0.926 7 S CB -0.656 62.454 63.200 -0.151 0.000 0.769 7 S HN 0.599 nan 8.310 nan 0.000 0.533 8 N N 2.415 121.008 118.700 -0.179 0.000 2.466 8 N HA 0.197 4.937 4.740 -0.000 0.000 0.263 8 N C 0.404 175.822 175.510 -0.153 0.000 1.178 8 N CA 0.016 52.975 53.050 -0.151 0.000 0.983 8 N CB 0.421 38.807 38.487 -0.170 0.000 1.331 8 N HN 0.426 nan 8.380 nan 0.000 0.500 9 K N 1.649 122.038 120.400 -0.019 0.000 2.418 9 K HA 0.002 4.321 4.320 -0.000 0.000 0.195 9 K C 0.720 177.498 176.600 0.297 0.000 1.035 9 K CA 0.573 56.946 56.287 0.144 0.000 1.003 9 K CB 0.478 33.069 32.500 0.153 0.000 0.793 9 K HN 0.356 nan 8.250 nan 0.000 0.494 10 Q N 0.236 120.151 119.800 0.192 0.000 2.408 10 Q HA 0.090 4.430 4.340 -0.000 0.000 0.205 10 Q C -0.203 175.981 176.000 0.307 0.000 0.919 10 Q CA 0.447 56.419 55.803 0.282 0.000 0.932 10 Q CB 0.383 29.241 28.738 0.199 0.000 1.058 10 Q HN 0.071 nan 8.270 nan 0.000 0.517 11 N N -0.770 117.966 118.700 0.060 0.000 2.430 11 N HA 0.175 4.915 4.740 -0.000 0.000 0.290 11 N C -1.270 174.004 175.510 -0.393 0.000 1.063 11 N CA -0.228 52.679 53.050 -0.238 0.000 0.883 11 N CB 0.605 38.901 38.487 -0.317 0.000 1.465 11 N HN -0.122 nan 8.380 nan 0.000 0.493 12 F N 0.908 120.393 119.950 -0.773 0.000 2.706 12 F HA 0.280 4.807 4.527 -0.000 0.000 0.313 12 F C 2.001 177.484 175.800 -0.529 0.000 1.096 12 F CA -0.107 57.489 58.000 -0.673 0.000 1.219 12 F CB 0.403 38.859 39.000 -0.908 0.000 1.051 12 F HN 0.413 nan 8.300 nan 0.000 0.568 13 S N -0.356 115.115 115.700 -0.381 0.000 2.419 13 S HA -0.198 4.271 4.470 -0.000 0.000 0.235 13 S C 2.164 176.540 174.600 -0.372 0.000 1.019 13 S CA 1.997 59.999 58.200 -0.330 0.000 0.982 13 S CB -0.556 62.480 63.200 -0.272 0.000 0.789 13 S HN 0.548 nan 8.310 nan 0.000 0.490 14 T N -0.910 113.414 114.554 -0.383 0.000 3.086 14 T HA 0.155 4.505 4.350 -0.000 0.000 0.250 14 T C 0.147 174.684 174.700 -0.271 0.000 1.074 14 T CA -0.311 61.573 62.100 -0.359 0.000 0.988 14 T CB 0.059 68.715 68.868 -0.353 0.000 0.988 14 T HN 0.073 nan 8.240 nan 0.000 0.530 15 D N 0.730 120.982 120.400 -0.246 0.000 2.487 15 D HA 0.535 5.175 4.640 -0.000 0.000 0.262 15 D C -0.836 175.401 176.300 -0.106 0.000 1.130 15 D CA -0.484 53.411 54.000 -0.175 0.000 1.038 15 D CB 2.340 43.034 40.800 -0.177 0.000 1.142 15 D HN 0.027 nan 8.370 nan 0.000 0.575 16 V N 1.625 121.508 119.914 -0.051 0.000 2.447 16 V HA 0.287 4.407 4.120 -0.000 0.000 0.292 16 V C 0.066 176.205 176.094 0.075 0.000 1.021 16 V CA -0.632 61.660 62.300 -0.014 0.000 0.850 16 V CB 1.439 33.233 31.823 -0.048 0.000 1.005 16 V HN 0.344 nan 8.190 nan 0.000 0.426 17 I N 4.591 125.235 120.570 0.124 0.000 2.474 17 I HA 0.303 4.472 4.170 -0.000 0.000 0.287 17 I C -0.759 175.513 176.117 0.260 0.000 1.048 17 I CA -0.394 61.041 61.300 0.225 0.000 1.383 17 I CB 0.764 38.919 38.000 0.257 0.000 1.412 17 I HN 0.596 nan 8.210 nan 0.000 0.531 18 Y N 6.244 126.621 120.300 0.129 0.000 2.388 18 Y HA 0.225 4.775 4.550 -0.000 0.000 0.328 18 Y C 0.040 175.981 175.900 0.067 0.000 0.963 18 Y CA -0.614 57.534 58.100 0.079 0.000 1.240 18 Y CB 0.959 39.435 38.460 0.026 0.000 1.118 18 Y HN 0.509 nan 8.280 nan 0.000 0.484 19 Q N 7.021 126.668 119.800 -0.256 0.000 2.307 19 Q HA 0.392 4.732 4.340 -0.000 0.000 0.259 19 Q C -1.333 174.421 176.000 -0.409 0.000 0.998 19 Q CA -0.118 55.461 55.803 -0.373 0.000 0.923 19 Q CB 0.434 28.845 28.738 -0.544 0.000 1.196 19 Q HN 0.788 nan 8.270 nan 0.000 0.416 20 I N 4.311 124.635 120.570 -0.410 0.000 2.362 20 I HA 0.216 4.386 4.170 -0.000 0.000 0.289 20 I C -0.714 175.169 176.117 -0.391 0.000 0.994 20 I CA -0.785 60.228 61.300 -0.479 0.000 1.158 20 I CB 0.983 38.667 38.000 -0.527 0.000 1.315 20 I HN 0.592 nan 8.210 nan 0.000 0.451 21 F N 5.584 125.101 119.950 -0.722 0.000 2.464 21 F HA 0.131 4.658 4.527 -0.000 0.000 0.353 21 F C 1.754 177.331 175.800 -0.370 0.000 1.191 21 F CA 0.097 57.818 58.000 -0.465 0.000 1.147 21 F CB 0.539 39.336 39.000 -0.339 0.000 1.294 21 F HN 0.552 nan 8.300 nan 0.000 0.583 22 T N 1.570 115.922 114.554 -0.337 0.000 2.624 22 T HA -0.348 4.002 4.350 -0.000 0.000 0.266 22 T C 1.715 176.372 174.700 -0.072 0.000 1.050 22 T CA 2.230 64.160 62.100 -0.284 0.000 1.163 22 T CB -0.256 68.177 68.868 -0.726 0.000 0.861 22 T HN 0.581 nan 8.240 nan 0.000 0.443 23 D N 0.319 120.723 120.400 0.008 0.000 2.178 23 D HA -0.081 4.559 4.640 -0.000 0.000 0.201 23 D C 1.950 178.357 176.300 0.178 0.000 0.980 23 D CA 0.744 54.863 54.000 0.198 0.000 0.842 23 D CB 0.106 41.092 40.800 0.311 0.000 0.948 23 D HN 0.128 nan 8.370 nan 0.000 0.472 24 R N -0.661 119.935 120.500 0.160 0.000 2.359 24 R HA 0.107 4.447 4.340 -0.000 0.000 0.231 24 R C 0.852 177.236 176.300 0.140 0.000 0.913 24 R CA -0.141 56.037 56.100 0.131 0.000 1.075 24 R CB -0.310 30.092 30.300 0.170 0.000 1.087 24 R HN 0.277 nan 8.270 nan 0.000 0.515 25 F N 0.516 120.444 119.950 -0.036 0.000 2.293 25 F HA 0.243 4.770 4.527 -0.000 0.000 0.272 25 F C 0.417 176.340 175.800 0.205 0.000 1.053 25 F CA 0.291 58.329 58.000 0.064 0.000 1.152 25 F CB 0.278 39.296 39.000 0.030 0.000 1.119 25 F HN -0.155 nan 8.300 nan 0.000 0.564 26 S N -0.084 115.720 115.700 0.173 0.000 2.626 26 S HA 0.229 4.699 4.470 -0.000 0.000 0.275 26 S C -1.833 172.838 174.600 0.118 0.000 1.175 26 S CA -0.812 57.434 58.200 0.076 0.000 0.982 26 S CB 0.838 63.992 63.200 -0.077 0.000 1.093 26 S HN 0.224 nan 8.310 nan 0.000 0.472 27 D N 3.675 124.140 120.400 0.108 0.000 2.453 27 D HA 0.422 5.061 4.640 -0.000 0.000 0.223 27 D C 1.265 177.614 176.300 0.082 0.000 1.183 27 D CA 0.178 54.247 54.000 0.114 0.000 0.933 27 D CB 0.374 41.259 40.800 0.141 0.000 1.038 27 D HN 0.689 nan 8.370 nan 0.000 0.513 28 G N 3.151 111.999 108.800 0.080 0.000 2.712 28 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.212 28 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.212 28 G C 0.631 175.563 174.900 0.054 0.000 1.142 28 G CA -0.229 44.908 45.100 0.061 0.000 0.789 28 G HN 0.486 nan 8.290 nan 0.000 0.535 29 N N -0.402 118.330 118.700 0.054 0.000 2.607 29 N HA 0.321 5.061 4.740 -0.000 0.000 0.271 29 N C -2.250 173.266 175.510 0.010 0.000 1.142 29 N CA -1.952 51.117 53.050 0.033 0.000 0.810 29 N CB 2.223 40.734 38.487 0.039 0.000 1.306 29 N HN -0.232 nan 8.380 nan 0.000 0.536 30 P HA 0.024 nan 4.420 nan 0.000 0.226 30 P C 0.889 178.135 177.300 -0.089 0.000 1.153 30 P CA 0.582 63.660 63.100 -0.036 0.000 0.777 30 P CB 0.254 31.943 31.700 -0.018 0.000 0.794 31 A N 1.312 124.095 122.820 -0.062 0.000 2.015 31 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 31 A C 1.715 179.239 177.584 -0.100 0.000 1.163 31 A CA 1.620 53.612 52.037 -0.075 0.000 0.646 31 A CB -1.321 17.653 19.000 -0.043 0.000 0.806 31 A HN 0.324 nan 8.150 nan 0.000 0.448 32 N N -0.224 118.419 118.700 -0.094 0.000 2.268 32 N HA 0.029 4.769 4.740 -0.000 0.000 0.204 32 N C -0.688 174.717 175.510 -0.174 0.000 1.124 32 N CA -0.337 52.645 53.050 -0.113 0.000 0.838 32 N CB -0.578 37.864 38.487 -0.076 0.000 0.994 32 N HN 0.136 nan 8.380 nan 0.000 0.489 33 N N 2.547 121.104 118.700 -0.239 0.000 2.497 33 N HA 0.218 4.958 4.740 -0.000 0.000 0.268 33 N C -2.340 172.891 175.510 -0.465 0.000 1.171 33 N CA -1.170 51.638 53.050 -0.403 0.000 0.948 33 N CB 0.422 38.476 38.487 -0.722 0.000 1.069 33 N HN 0.231 nan 8.380 nan 0.000 0.460 34 P HA 0.045 nan 4.420 nan 0.000 0.268 34 P C -0.033 177.126 177.300 -0.234 0.000 1.208 34 P CA -0.091 62.839 63.100 -0.283 0.000 0.777 34 P CB 0.359 31.874 31.700 -0.308 0.000 0.875 35 T N -1.827 112.655 114.554 -0.119 0.000 2.938 35 T HA 0.701 5.051 4.350 -0.000 0.000 0.285 35 T C 0.553 175.283 174.700 0.051 0.000 1.028 35 T CA 0.002 62.068 62.100 -0.057 0.000 1.005 35 T CB 1.287 70.103 68.868 -0.087 0.000 1.157 35 T HN 0.751 nan 8.240 nan 0.000 0.550 36 G N 0.648 109.489 108.800 0.068 0.000 2.539 36 G HA2 0.060 4.020 3.960 -0.000 0.000 0.256 36 G HA3 0.060 4.020 3.960 -0.000 0.000 0.256 36 G C 0.948 175.920 174.900 0.121 0.000 1.233 36 G CA 0.223 45.370 45.100 0.079 0.000 0.936 36 G HN 1.788 nan 8.290 nan 0.000 0.571 37 A N -0.191 122.688 122.820 0.099 0.000 2.239 37 A HA 0.547 4.867 4.320 -0.000 0.000 0.209 37 A C 2.390 180.053 177.584 0.132 0.000 1.171 37 A CA 2.073 54.171 52.037 0.101 0.000 0.768 37 A CB -0.591 18.456 19.000 0.078 0.000 0.790 37 A HN 2.243 nan 8.150 nan 0.000 0.478 38 A N -1.716 121.208 122.820 0.174 0.000 2.308 38 A HA 0.530 4.850 4.320 -0.000 0.000 0.217 38 A C 0.188 177.976 177.584 0.339 0.000 1.216 38 A CA -0.028 52.154 52.037 0.242 0.000 0.864 38 A CB -0.106 19.034 19.000 0.233 0.000 0.902 38 A HN 0.453 nan 8.150 nan 0.000 0.499 39 F N -0.367 119.646 119.950 0.104 0.000 2.563 39 F HA 0.609 5.136 4.527 -0.000 0.000 0.316 39 F C -1.468 174.371 175.800 0.065 0.000 1.076 39 F CA -1.371 56.688 58.000 0.098 0.000 0.921 39 F CB 1.982 41.014 39.000 0.054 0.000 1.209 39 F HN -0.023 nan 8.300 nan 0.000 0.462 40 D N 2.937 122.785 120.400 -0.921 0.000 2.381 40 D HA 0.240 4.880 4.640 -0.000 0.000 0.245 40 D C 0.865 176.634 176.300 -0.885 0.000 1.297 40 D CA 0.070 53.685 54.000 -0.643 0.000 0.931 40 D CB 0.885 41.508 40.800 -0.295 0.000 1.334 40 D HN 0.701 nan 8.370 nan 0.000 0.535 41 G N 1.429 109.734 108.800 -0.826 0.000 2.485 41 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.221 41 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.221 41 G C 1.360 176.168 174.900 -0.154 0.000 1.115 41 G CA 1.572 46.484 45.100 -0.313 0.000 0.751 41 G HN 0.535 nan 8.290 nan 0.000 0.567 42 T N -3.545 110.924 114.554 -0.143 0.000 3.118 42 T HA 0.005 4.355 4.350 -0.000 0.000 0.260 42 T C 1.374 176.012 174.700 -0.104 0.000 1.139 42 T CA 0.704 62.752 62.100 -0.086 0.000 1.085 42 T CB -0.723 68.111 68.868 -0.058 0.000 0.934 42 T HN 0.558 nan 8.240 nan 0.000 0.518 43 c N 1.712 120.213 118.600 -0.164 0.000 4.165 43 c HA -0.208 4.361 4.570 -0.000 0.000 0.299 43 c C 1.698 175.723 174.090 -0.109 0.000 1.445 43 c CA 1.004 57.245 56.329 -0.148 0.000 2.029 43 c CB -2.704 39.743 42.510 -0.105 0.000 1.288 43 c HN 0.803 nan 8.230 nan 0.000 0.752 44 T N -0.565 113.928 114.554 -0.102 0.000 2.976 44 T HA -0.036 4.314 4.350 -0.000 0.000 0.257 44 T C 0.776 175.432 174.700 -0.074 0.000 1.051 44 T CA 1.254 63.311 62.100 -0.072 0.000 1.141 44 T CB -0.181 68.654 68.868 -0.054 0.000 0.881 44 T HN 0.673 nan 8.240 nan 0.000 0.461 45 N N 1.988 120.632 118.700 -0.093 0.000 2.469 45 N HA 0.181 4.921 4.740 -0.000 0.000 0.239 45 N C 0.472 175.899 175.510 -0.138 0.000 1.053 45 N CA -0.231 52.767 53.050 -0.087 0.000 0.937 45 N CB 0.183 38.630 38.487 -0.067 0.000 1.163 45 N HN 0.236 nan 8.380 nan 0.000 0.509 46 L N 2.626 123.771 121.223 -0.130 0.000 2.622 46 L HA 0.060 4.400 4.340 -0.000 0.000 0.233 46 L C 1.430 178.107 176.870 -0.322 0.000 1.156 46 L CA 0.499 55.218 54.840 -0.202 0.000 0.866 46 L CB -0.048 41.947 42.059 -0.108 0.000 0.980 46 L HN 0.378 nan 8.230 nan 0.000 0.448 47 R N -0.634 119.745 120.500 -0.202 0.000 2.397 47 R HA 0.319 4.659 4.340 -0.000 0.000 0.241 47 R C -0.023 176.206 176.300 -0.118 0.000 0.914 47 R CA -0.035 56.005 56.100 -0.101 0.000 1.071 47 R CB 0.424 30.772 30.300 0.080 0.000 1.116 47 R HN 0.229 nan 8.270 nan 0.000 0.524 48 L N -0.743 120.344 121.223 -0.225 0.000 2.304 48 L HA 0.432 4.772 4.340 -0.000 0.000 0.268 48 L C -0.310 176.441 176.870 -0.197 0.000 1.010 48 L CA -1.414 53.365 54.840 -0.102 0.000 0.813 48 L CB 0.569 42.612 42.059 -0.025 0.000 1.315 48 L HN -0.130 nan 8.230 nan 0.000 0.445 49 Y N -0.842 119.451 120.300 -0.012 0.000 2.425 49 Y HA -0.003 4.547 4.550 -0.000 0.000 0.331 49 Y C 0.866 176.670 175.900 -0.161 0.000 1.157 49 Y CA -0.018 58.119 58.100 0.061 0.000 1.372 49 Y CB 0.753 39.375 38.460 0.271 0.000 1.253 49 Y HN 0.540 nan 8.280 nan 0.000 0.536 50 c N 0.650 119.281 118.600 0.053 0.000 3.065 50 c HA 0.363 4.933 4.570 -0.000 0.000 0.285 50 c C 1.695 175.896 174.090 0.185 0.000 1.257 50 c CA 0.323 56.569 56.329 -0.139 0.000 1.691 50 c CB -0.330 42.122 42.510 -0.097 0.000 2.089 50 c HN 1.218 nan 8.230 nan 0.000 0.630 51 G N 0.414 109.506 108.800 0.486 0.000 2.211 51 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.201 51 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.201 51 G C 0.411 175.483 174.900 0.286 0.000 0.997 51 G CA -0.116 45.281 45.100 0.494 0.000 0.652 51 G HN 0.793 nan 8.290 nan 0.000 0.500 52 G N 0.915 109.865 108.800 0.251 0.000 2.287 52 G HA2 0.487 4.447 3.960 -0.000 0.000 0.235 52 G HA3 0.487 4.447 3.960 -0.000 0.000 0.235 52 G C 0.053 175.044 174.900 0.152 0.000 1.258 52 G CA 1.260 46.474 45.100 0.189 0.000 0.884 52 G HN 1.184 nan 8.290 nan 0.000 0.518 53 D N -0.120 120.345 120.400 0.108 0.000 2.664 53 D HA 0.229 4.869 4.640 -0.000 0.000 0.292 53 D C 0.530 176.901 176.300 0.118 0.000 1.214 53 D CA -0.968 53.045 54.000 0.022 0.000 0.932 53 D CB 0.175 40.999 40.800 0.040 0.000 1.420 53 D HN 0.300 nan 8.370 nan 0.000 0.471 54 W N -0.355 121.021 121.300 0.126 0.000 2.363 54 W HA -0.057 4.603 4.660 -0.000 0.000 0.296 54 W C 2.089 178.661 176.519 0.088 0.000 1.212 54 W CA 1.075 58.481 57.345 0.102 0.000 1.260 54 W CB -1.028 28.517 29.460 0.142 0.000 1.131 54 W HN 0.569 nan 8.180 nan 0.000 0.530 55 Q N 0.411 120.384 119.800 0.289 0.000 2.096 55 Q HA -0.099 4.241 4.340 -0.000 0.000 0.204 55 Q C 2.406 178.492 176.000 0.143 0.000 0.982 55 Q CA 2.572 58.485 55.803 0.182 0.000 0.850 55 Q CB -1.087 27.730 28.738 0.132 0.000 0.901 55 Q HN 0.165 nan 8.270 nan 0.000 0.422 56 G N 0.475 109.365 108.800 0.149 0.000 2.418 56 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.217 56 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.217 56 G C 1.455 176.450 174.900 0.158 0.000 1.158 56 G CA 0.960 46.131 45.100 0.118 0.000 0.771 56 G HN 0.432 nan 8.290 nan 0.000 0.545 57 I N 0.516 121.243 120.570 0.262 0.000 2.226 57 I HA -0.150 4.019 4.170 -0.000 0.000 0.245 57 I C 2.666 178.889 176.117 0.177 0.000 1.100 57 I CA 0.864 62.345 61.300 0.303 0.000 1.374 57 I CB -0.241 37.918 38.000 0.266 0.000 1.057 57 I HN 0.164 nan 8.210 nan 0.000 0.413 58 I N 0.908 121.555 120.570 0.128 0.000 2.226 58 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 58 I C 2.183 178.327 176.117 0.044 0.000 1.100 58 I CA 1.290 62.632 61.300 0.069 0.000 1.374 58 I CB -0.552 37.485 38.000 0.063 0.000 1.057 58 I HN 0.309 nan 8.210 nan 0.000 0.413 59 N N 1.029 119.750 118.700 0.035 0.000 2.120 59 N HA -0.153 4.587 4.740 -0.000 0.000 0.188 59 N C 1.689 177.168 175.510 -0.052 0.000 1.024 59 N CA 1.126 54.167 53.050 -0.014 0.000 0.852 59 N CB -0.233 38.232 38.487 -0.036 0.000 1.003 59 N HN 0.236 nan 8.380 nan 0.000 0.424 60 K N 0.612 120.979 120.400 -0.055 0.000 2.288 60 K HA 0.107 4.427 4.320 -0.000 0.000 0.201 60 K C 1.972 178.596 176.600 0.041 0.000 1.048 60 K CA 0.253 56.491 56.287 -0.082 0.000 0.956 60 K CB -0.083 32.359 32.500 -0.096 0.000 0.746 60 K HN 0.319 nan 8.250 nan 0.000 0.461 61 I N 0.801 121.402 120.570 0.052 0.000 2.400 61 I HA -0.187 3.983 4.170 -0.000 0.000 0.248 61 I C 1.396 177.523 176.117 0.017 0.000 1.109 61 I CA 0.929 62.253 61.300 0.039 0.000 1.425 61 I CB -0.127 37.892 38.000 0.031 0.000 1.094 61 I HN 0.216 nan 8.210 nan 0.000 0.425 62 N N 0.618 119.323 118.700 0.008 0.000 2.409 62 N HA -0.156 4.584 4.740 -0.000 0.000 0.179 62 N C 1.000 176.509 175.510 -0.002 0.000 1.032 62 N CA 0.934 53.985 53.050 0.002 0.000 0.898 62 N CB 0.074 38.561 38.487 0.001 0.000 0.971 62 N HN 0.424 nan 8.380 nan 0.000 0.441 63 D N -0.682 119.713 120.400 -0.009 0.000 2.354 63 D HA 0.077 4.717 4.640 -0.000 0.000 0.209 63 D C 1.268 177.580 176.300 0.019 0.000 1.015 63 D CA 0.569 54.563 54.000 -0.009 0.000 0.867 63 D CB 0.049 40.824 40.800 -0.042 0.000 0.933 63 D HN 0.171 nan 8.370 nan 0.000 0.520 64 G N -0.468 108.353 108.800 0.034 0.000 2.179 64 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.220 64 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.220 64 G C 0.629 175.586 174.900 0.095 0.000 0.990 64 G CA 0.243 45.372 45.100 0.048 0.000 0.646 64 G HN 0.297 nan 8.290 nan 0.000 0.517 65 Y N 1.047 121.342 120.300 -0.007 0.000 2.097 65 Y HA 0.036 4.586 4.550 -0.000 0.000 0.282 65 Y C 2.666 178.611 175.900 0.076 0.000 1.152 65 Y CA 2.535 60.670 58.100 0.058 0.000 1.136 65 Y CB -0.345 38.096 38.460 -0.033 0.000 0.975 65 Y HN 0.296 nan 8.280 nan 0.000 0.498 66 L N -0.961 120.226 121.223 -0.059 0.000 2.095 66 L HA -0.148 4.192 4.340 -0.000 0.000 0.204 66 L C 2.533 179.282 176.870 -0.202 0.000 1.080 66 L CA 1.620 56.322 54.840 -0.230 0.000 0.759 66 L CB -1.116 40.865 42.059 -0.130 0.000 0.914 66 L HN 0.322 nan 8.230 nan 0.000 0.439 67 T N -2.702 111.793 114.554 -0.098 0.000 2.746 67 T HA -0.110 4.240 4.350 -0.000 0.000 0.267 67 T C 1.953 176.598 174.700 -0.091 0.000 1.039 67 T CA 1.060 63.110 62.100 -0.082 0.000 1.142 67 T CB -1.008 67.836 68.868 -0.040 0.000 0.866 67 T HN 0.376 nan 8.240 nan 0.000 0.444 68 G N 0.537 109.305 108.800 -0.053 0.000 2.470 68 G HA2 -0.065 3.894 3.960 -0.000 0.000 0.220 68 G HA3 -0.065 3.894 3.960 -0.000 0.000 0.220 68 G C 1.505 176.348 174.900 -0.094 0.000 1.121 68 G CA 0.660 45.761 45.100 0.003 0.000 0.766 68 G HN 0.519 nan 8.290 nan 0.000 0.553 69 M N -0.312 119.089 119.600 -0.332 0.000 2.388 69 M HA 0.234 4.714 4.480 -0.000 0.000 0.265 69 M C 1.805 177.864 176.300 -0.402 0.000 1.088 69 M CA 1.356 56.243 55.300 -0.689 0.000 1.134 69 M CB 0.384 32.423 32.600 -0.936 0.000 1.384 69 M HN 0.353 nan 8.290 nan 0.000 0.447 70 G N 0.039 108.683 108.800 -0.260 0.000 2.184 70 G HA2 -0.173 3.786 3.960 -0.000 0.000 0.206 70 G HA3 -0.173 3.786 3.960 -0.000 0.000 0.206 70 G C -0.070 174.735 174.900 -0.159 0.000 0.995 70 G CA -0.013 44.977 45.100 -0.184 0.000 0.651 70 G HN 0.301 nan 8.290 nan 0.000 0.511 71 V N 2.140 121.947 119.914 -0.178 0.000 2.529 71 V HA 0.438 4.557 4.120 -0.000 0.000 0.292 71 V C 1.630 177.680 176.094 -0.074 0.000 1.028 71 V CA 1.514 63.746 62.300 -0.114 0.000 1.074 71 V CB 1.255 32.988 31.823 -0.150 0.000 0.958 71 V HN 0.797 nan 8.190 nan 0.000 0.481 72 T N 1.113 115.641 114.554 -0.043 0.000 3.132 72 T HA 0.687 5.037 4.350 -0.000 0.000 0.274 72 T C 0.012 174.711 174.700 -0.001 0.000 1.011 72 T CA 0.347 62.417 62.100 -0.049 0.000 0.899 72 T CB 0.365 69.172 68.868 -0.101 0.000 1.089 72 T HN 1.060 nan 8.240 nan 0.000 0.543 73 A N 1.535 124.403 122.820 0.080 0.000 2.594 73 A HA 0.725 5.045 4.320 -0.000 0.000 0.296 73 A C -1.371 176.351 177.584 0.230 0.000 1.061 73 A CA -1.199 50.951 52.037 0.187 0.000 0.689 73 A CB 0.984 20.177 19.000 0.321 0.000 1.280 73 A HN 0.850 nan 8.150 nan 0.000 0.406 74 I N -2.079 118.641 120.570 0.251 0.000 2.582 74 I HA 0.834 5.004 4.170 -0.000 0.000 0.292 74 I C -1.160 175.153 176.117 0.327 0.000 1.066 74 I CA -0.682 60.771 61.300 0.254 0.000 1.053 74 I CB 1.978 40.073 38.000 0.158 0.000 1.241 74 I HN 0.805 nan 8.210 nan 0.000 0.421 75 W N 9.225 130.595 121.300 0.117 0.000 2.318 75 W HA 0.746 5.406 4.660 -0.000 0.000 0.315 75 W C -1.219 175.315 176.519 0.025 0.000 1.033 75 W CA -1.883 55.525 57.345 0.105 0.000 1.275 75 W CB 0.716 30.281 29.460 0.176 0.000 1.250 75 W HN 0.648 nan 8.180 nan 0.000 0.421 76 I N 2.712 123.463 120.570 0.302 0.000 2.793 76 I HA 0.670 4.840 4.170 -0.000 0.000 0.313 76 I C 0.560 176.700 176.117 0.038 0.000 0.998 76 I CA -0.928 60.404 61.300 0.054 0.000 1.140 76 I CB 1.354 39.403 38.000 0.081 0.000 1.327 76 I HN 0.268 nan 8.210 nan 0.000 0.491 77 S N 1.379 116.950 115.700 -0.216 0.000 2.587 77 S HA 0.007 4.477 4.470 -0.000 0.000 0.260 77 S C -0.026 174.499 174.600 -0.124 0.000 1.353 77 S CA -0.524 57.474 58.200 -0.337 0.000 0.995 77 S CB 0.234 63.068 63.200 -0.609 0.000 0.912 77 S HN 0.734 nan 8.310 nan 0.000 0.568 78 Q N 1.823 121.496 119.800 -0.212 0.000 2.263 78 Q HA 0.031 4.371 4.340 -0.000 0.000 0.289 78 Q C -1.639 174.401 176.000 0.067 0.000 1.061 78 Q CA -1.228 54.511 55.803 -0.107 0.000 0.927 78 Q CB 0.556 29.173 28.738 -0.201 0.000 1.154 78 Q HN 0.324 nan 8.270 nan 0.000 0.378 79 P HA -0.034 nan 4.420 nan 0.000 0.235 79 P C 0.283 177.662 177.300 0.133 0.000 1.177 79 P CA 0.250 63.507 63.100 0.261 0.000 0.785 79 P CB -0.139 31.496 31.700 -0.107 0.000 0.885 80 V N -1.106 118.758 119.914 -0.084 0.000 3.096 80 V HA 0.133 4.253 4.120 -0.000 0.000 0.306 80 V C 0.491 176.526 176.094 -0.098 0.000 1.088 80 V CA -0.862 61.434 62.300 -0.007 0.000 1.129 80 V CB -0.010 31.753 31.823 -0.101 0.000 1.014 80 V HN 0.016 nan 8.190 nan 0.000 0.486 81 E N 3.448 123.612 120.200 -0.060 0.000 2.480 81 E HA 0.050 4.400 4.350 -0.000 0.000 0.258 81 E C -0.068 176.373 176.600 -0.265 0.000 0.984 81 E CA 0.133 56.440 56.400 -0.154 0.000 0.930 81 E CB 0.168 29.834 29.700 -0.057 0.000 0.936 81 E HN 0.891 nan 8.360 nan 0.000 0.466 82 N N 3.311 121.784 118.700 -0.378 0.000 2.485 82 N HA 0.282 5.022 4.740 -0.000 0.000 0.280 82 N C 0.163 175.391 175.510 -0.469 0.000 1.205 82 N CA -0.722 52.130 53.050 -0.330 0.000 0.959 82 N CB 0.965 39.282 38.487 -0.283 0.000 1.206 82 N HN 0.478 nan 8.380 nan 0.000 0.545 83 I N -0.814 119.627 120.570 -0.216 0.000 2.813 83 I HA -0.055 4.115 4.170 -0.000 0.000 0.287 83 I C 0.007 175.963 176.117 -0.269 0.000 1.196 83 I CA 0.104 61.292 61.300 -0.186 0.000 1.421 83 I CB 0.228 38.212 38.000 -0.027 0.000 1.365 83 I HN 0.600 nan 8.210 nan 0.000 0.591 84 Y N 2.719 123.026 120.300 0.011 0.000 2.497 84 Y HA 0.069 4.619 4.550 -0.000 0.000 0.265 84 Y C 1.838 177.758 175.900 0.033 0.000 1.111 84 Y CA 0.313 58.417 58.100 0.007 0.000 1.288 84 Y CB -0.243 38.193 38.460 -0.040 0.000 1.082 84 Y HN 0.745 nan 8.280 nan 0.000 0.536 85 S N 1.286 117.065 115.700 0.132 0.000 2.549 85 S HA 0.212 4.682 4.470 -0.000 0.000 0.283 85 S C -0.125 174.529 174.600 0.089 0.000 1.320 85 S CA -0.591 57.652 58.200 0.071 0.000 1.058 85 S CB 0.190 63.377 63.200 -0.022 0.000 0.882 85 S HN 0.223 nan 8.310 nan 0.000 0.498 86 I N 3.688 124.313 120.570 0.092 0.000 2.294 86 I HA 0.206 4.376 4.170 -0.000 0.000 0.295 86 I C -0.041 176.125 176.117 0.083 0.000 1.098 86 I CA -0.366 61.007 61.300 0.121 0.000 1.277 86 I CB 0.076 38.148 38.000 0.120 0.000 1.434 86 I HN 0.588 nan 8.210 nan 0.000 0.498 87 I N 5.935 126.561 120.570 0.093 0.000 2.436 87 I HA 0.017 4.186 4.170 -0.000 0.000 0.289 87 I C 0.519 176.715 176.117 0.132 0.000 1.083 87 I CA 0.128 61.465 61.300 0.062 0.000 1.372 87 I CB 0.226 38.219 38.000 -0.012 0.000 1.408 87 I HN 0.587 nan 8.210 nan 0.000 0.516 88 N N 4.982 123.760 118.700 0.131 0.000 2.439 88 N HA 0.122 4.862 4.740 -0.000 0.000 0.249 88 N C -0.890 174.690 175.510 0.116 0.000 1.003 88 N CA -0.583 52.536 53.050 0.116 0.000 0.942 88 N CB 0.661 39.202 38.487 0.091 0.000 1.115 88 N HN 0.501 nan 8.380 nan 0.000 0.505 89 D N 2.494 122.954 120.400 0.101 0.000 2.454 89 D HA 0.133 4.773 4.640 -0.000 0.000 0.225 89 D C -0.108 176.219 176.300 0.046 0.000 1.081 89 D CA -0.330 53.713 54.000 0.072 0.000 0.864 89 D CB 0.319 41.164 40.800 0.074 0.000 1.040 89 D HN 0.561 nan 8.370 nan 0.000 0.517 90 S N 2.419 118.136 115.700 0.029 0.000 3.477 90 S HA -0.206 4.264 4.470 -0.000 0.000 0.357 90 S C 1.348 175.963 174.600 0.025 0.000 1.083 90 S CA 1.471 59.682 58.200 0.018 0.000 1.042 90 S CB -2.120 61.084 63.200 0.008 0.000 0.911 90 S HN 1.814 nan 8.310 nan 0.000 0.490 91 G N -1.636 107.185 108.800 0.035 0.000 2.218 91 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.216 91 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.216 91 G C 0.381 175.307 174.900 0.043 0.000 0.994 91 G CA 0.003 45.124 45.100 0.035 0.000 0.637 91 G HN 2.256 nan 8.290 nan 0.000 0.505 92 V N -0.369 119.576 119.914 0.051 0.000 2.364 92 V HA 0.748 4.868 4.120 -0.000 0.000 0.272 92 V C -0.044 176.102 176.094 0.086 0.000 1.036 92 V CA -1.537 60.800 62.300 0.062 0.000 0.880 92 V CB 1.217 33.076 31.823 0.060 0.000 0.991 92 V HN 0.167 nan 8.190 nan 0.000 0.460 93 N N 5.082 123.833 118.700 0.085 0.000 2.497 93 N HA 0.339 5.078 4.740 -0.000 0.000 0.271 93 N C -0.495 175.102 175.510 0.144 0.000 1.142 93 N CA 0.187 53.301 53.050 0.108 0.000 0.965 93 N CB 0.451 38.993 38.487 0.093 0.000 1.077 93 N HN 0.861 nan 8.380 nan 0.000 0.462 94 N N 0.073 118.892 118.700 0.197 0.000 2.238 94 N HA 0.403 5.143 4.740 -0.000 0.000 0.302 94 N C -0.602 175.110 175.510 0.336 0.000 1.072 94 N CA -0.440 52.784 53.050 0.290 0.000 0.792 94 N CB 2.193 40.919 38.487 0.399 0.000 1.425 94 N HN 0.521 nan 8.380 nan 0.000 0.478 95 T N -2.666 112.076 114.554 0.314 0.000 2.907 95 T HA 0.582 4.932 4.350 -0.000 0.000 0.290 95 T C 0.256 174.904 174.700 -0.088 0.000 1.066 95 T CA -0.777 61.467 62.100 0.241 0.000 1.012 95 T CB 1.724 70.728 68.868 0.227 0.000 1.184 95 T HN 0.366 nan 8.240 nan 0.000 0.522 96 A N 0.824 123.515 122.820 -0.215 0.000 2.503 96 A HA 0.287 4.607 4.320 -0.000 0.000 0.263 96 A C 1.227 178.181 177.584 -1.050 0.000 1.360 96 A CA -0.261 51.277 52.037 -0.832 0.000 0.969 96 A CB -1.644 17.204 19.000 -0.254 0.000 1.000 96 A HN 0.981 nan 8.150 nan 0.000 0.530 97 Y N -0.230 119.396 120.300 -1.124 0.000 2.315 97 Y HA -0.320 4.230 4.550 -0.000 0.000 0.288 97 Y C 1.796 177.372 175.900 -0.540 0.000 1.154 97 Y CA 1.793 59.223 58.100 -1.118 0.000 1.229 97 Y CB -1.144 36.768 38.460 -0.913 0.000 0.980 97 Y HN 0.660 nan 8.280 nan 0.000 0.540 98 H N -1.403 116.900 119.070 -1.278 0.000 2.502 98 H HA 0.322 4.878 4.556 -0.000 0.000 0.283 98 H C 2.003 176.858 175.328 -0.789 0.000 1.015 98 H CA 0.296 55.739 56.048 -1.008 0.000 1.298 98 H CB -0.569 28.720 29.762 -0.789 0.000 1.411 98 H HN 0.392 nan 8.280 nan 0.000 0.556 99 G N -0.229 108.174 108.800 -0.663 0.000 2.143 99 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.249 99 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.249 99 G C 0.311 174.994 174.900 -0.361 0.000 0.981 99 G CA 0.497 45.342 45.100 -0.425 0.000 0.665 99 G HN 0.522 nan 8.290 nan 0.000 0.528 100 Y N -1.294 118.975 120.300 -0.052 0.000 2.466 100 Y HA 0.339 4.889 4.550 -0.000 0.000 0.272 100 Y C 0.991 177.076 175.900 0.310 0.000 1.169 100 Y CA -0.315 57.854 58.100 0.115 0.000 1.285 100 Y CB 0.327 38.875 38.460 0.146 0.000 1.078 100 Y HN 0.401 nan 8.280 nan 0.000 0.523 101 W N 1.491 122.896 121.300 0.174 0.000 2.024 101 W HA 0.665 5.325 4.660 -0.000 0.000 0.318 101 W C 0.141 176.624 176.519 -0.060 0.000 0.817 101 W CA -2.122 55.278 57.345 0.092 0.000 1.745 101 W CB -0.728 28.752 29.460 0.032 0.000 1.940 101 W HN -0.170 nan 8.180 nan 0.000 0.346 102 A N 2.217 125.086 122.820 0.083 0.000 2.498 102 A HA 0.293 4.613 4.320 -0.000 0.000 0.239 102 A C 1.493 179.017 177.584 -0.101 0.000 1.068 102 A CA 0.291 52.176 52.037 -0.252 0.000 0.766 102 A CB 0.480 18.931 19.000 -0.915 0.000 1.003 102 A HN 0.650 nan 8.150 nan 0.000 0.497 103 R N 0.268 120.694 120.500 -0.124 0.000 2.492 103 R HA 0.182 4.522 4.340 -0.000 0.000 0.219 103 R C -1.023 175.396 176.300 0.198 0.000 0.886 103 R CA 0.442 56.593 56.100 0.085 0.000 1.003 103 R CB 0.746 31.080 30.300 0.056 0.000 1.345 103 R HN 0.572 nan 8.270 nan 0.000 0.631 104 D N -0.117 120.319 120.400 0.060 0.000 2.452 104 D HA 0.157 4.797 4.640 -0.000 0.000 0.226 104 D C -0.649 175.771 176.300 0.200 0.000 1.366 104 D CA -0.557 53.593 54.000 0.252 0.000 0.986 104 D CB 0.918 41.850 40.800 0.221 0.000 1.420 104 D HN 0.013 nan 8.370 nan 0.000 0.583 105 F N 1.765 121.957 119.950 0.403 0.000 2.802 105 F HA 0.160 4.687 4.527 -0.000 0.000 0.300 105 F C 2.000 178.086 175.800 0.476 0.000 1.168 105 F CA 0.548 58.780 58.000 0.387 0.000 1.433 105 F CB 0.266 39.448 39.000 0.304 0.000 1.115 105 F HN 0.115 nan 8.300 nan 0.000 0.582 106 K N -0.285 120.398 120.400 0.471 0.000 2.373 106 K HA 0.171 4.491 4.320 -0.000 0.000 0.202 106 K C 0.114 176.821 176.600 0.178 0.000 1.025 106 K CA 0.132 56.576 56.287 0.262 0.000 1.115 106 K CB 0.503 33.115 32.500 0.187 0.000 0.858 106 K HN 0.102 nan 8.250 nan 0.000 0.525 107 K N 0.353 120.917 120.400 0.274 0.000 2.444 107 K HA 0.236 4.556 4.320 -0.000 0.000 0.252 107 K C -0.448 176.337 176.600 0.309 0.000 0.993 107 K CA -0.733 55.678 56.287 0.207 0.000 0.847 107 K CB 2.047 34.634 32.500 0.145 0.000 1.340 107 K HN -0.044 nan 8.250 nan 0.000 0.446 108 T N -1.540 113.178 114.554 0.273 0.000 2.934 108 T HA 0.240 4.590 4.350 -0.000 0.000 0.283 108 T C 0.055 174.818 174.700 0.106 0.000 1.005 108 T CA -0.842 61.456 62.100 0.330 0.000 1.041 108 T CB 0.952 70.111 68.868 0.484 0.000 1.042 108 T HN 0.433 nan 8.240 nan 0.000 0.505 109 N N 2.685 121.367 118.700 -0.031 0.000 2.405 109 N HA 0.200 4.940 4.740 -0.000 0.000 0.260 109 N C -1.559 173.761 175.510 -0.316 0.000 1.152 109 N CA -2.281 50.584 53.050 -0.307 0.000 0.948 109 N CB 1.081 39.137 38.487 -0.719 0.000 1.111 109 N HN 0.355 nan 8.380 nan 0.000 0.485 110 P HA -0.149 nan 4.420 nan 0.000 0.218 110 P C 0.831 178.007 177.300 -0.206 0.000 1.146 110 P CA 1.150 64.179 63.100 -0.118 0.000 0.813 110 P CB 0.140 31.824 31.700 -0.027 0.000 0.778 111 A N -1.058 121.568 122.820 -0.324 0.000 1.902 111 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 111 A C 2.090 179.576 177.584 -0.164 0.000 1.181 111 A CA 1.365 53.222 52.037 -0.300 0.000 0.623 111 A CB -1.692 17.035 19.000 -0.455 0.000 0.818 111 A HN 0.084 nan 8.150 nan 0.000 0.443 112 Y N -0.648 119.392 120.300 -0.433 0.000 2.220 112 Y HA 0.333 4.883 4.550 -0.000 0.000 0.291 112 Y C 1.657 177.013 175.900 -0.907 0.000 1.129 112 Y CA 0.279 57.855 58.100 -0.872 0.000 1.161 112 Y CB -0.970 36.592 38.460 -1.498 0.000 0.997 112 Y HN 0.484 nan 8.280 nan 0.000 0.522 113 G N -1.300 107.203 108.800 -0.495 0.000 2.356 113 G HA2 0.298 4.258 3.960 -0.000 0.000 0.288 113 G HA3 0.298 4.258 3.960 -0.000 0.000 0.288 113 G C -0.653 174.344 174.900 0.163 0.000 1.302 113 G CA -0.511 44.552 45.100 -0.063 0.000 0.887 113 G HN 0.232 nan 8.290 nan 0.000 0.521 114 T N -1.539 113.200 114.554 0.308 0.000 2.849 114 T HA 0.588 4.938 4.350 -0.000 0.000 0.276 114 T C 1.643 176.606 174.700 0.438 0.000 0.971 114 T CA -0.370 61.907 62.100 0.297 0.000 0.949 114 T CB 0.978 69.958 68.868 0.187 0.000 1.093 114 T HN 0.482 nan 8.240 nan 0.000 0.545 115 I N 0.507 121.252 120.570 0.292 0.000 2.361 115 I HA -0.097 4.073 4.170 -0.000 0.000 0.251 115 I C 2.897 179.171 176.117 0.260 0.000 1.133 115 I CA 1.508 62.965 61.300 0.261 0.000 1.413 115 I CB -1.563 36.507 38.000 0.117 0.000 1.073 115 I HN 0.856 nan 8.210 nan 0.000 0.424 116 A N 0.539 123.484 122.820 0.210 0.000 1.929 116 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 116 A C 1.944 179.642 177.584 0.190 0.000 1.176 116 A CA 1.458 53.592 52.037 0.162 0.000 0.628 116 A CB -0.391 18.680 19.000 0.118 0.000 0.816 116 A HN 0.324 nan 8.150 nan 0.000 0.444 117 D N -1.106 119.465 120.400 0.286 0.000 2.144 117 D HA -0.108 4.532 4.640 -0.000 0.000 0.200 117 D C 1.568 178.050 176.300 0.302 0.000 0.978 117 D CA 0.987 55.189 54.000 0.337 0.000 0.833 117 D CB -0.336 40.757 40.800 0.488 0.000 0.961 117 D HN 0.465 nan 8.370 nan 0.000 0.470 118 F N 1.777 121.806 119.950 0.131 0.000 2.146 118 F HA -0.138 4.389 4.527 -0.000 0.000 0.298 118 F C 2.417 178.127 175.800 -0.151 0.000 1.096 118 F CA 1.357 59.202 58.000 -0.257 0.000 1.275 118 F CB -0.087 38.733 39.000 -0.300 0.000 1.008 118 F HN -0.121 nan 8.300 nan 0.000 0.480 119 Q N -0.106 119.724 119.800 0.049 0.000 2.124 119 Q HA -0.219 4.121 4.340 -0.000 0.000 0.202 119 Q C 1.893 177.828 176.000 -0.108 0.000 0.977 119 Q CA 1.868 57.651 55.803 -0.034 0.000 0.850 119 Q CB -0.495 28.275 28.738 0.054 0.000 0.901 119 Q HN 0.600 nan 8.270 nan 0.000 0.429 120 N N 0.218 118.886 118.700 -0.053 0.000 2.188 120 N HA -0.138 4.602 4.740 -0.000 0.000 0.184 120 N C 1.682 177.121 175.510 -0.118 0.000 1.018 120 N CA 0.364 53.386 53.050 -0.047 0.000 0.858 120 N CB 0.013 38.514 38.487 0.023 0.000 0.989 120 N HN 0.083 nan 8.380 nan 0.000 0.426 121 L N 1.326 122.426 121.223 -0.205 0.000 2.017 121 L HA -0.096 4.243 4.340 -0.000 0.000 0.208 121 L C 1.718 178.361 176.870 -0.378 0.000 1.073 121 L CA 1.484 56.151 54.840 -0.289 0.000 0.745 121 L CB -0.553 41.228 42.059 -0.464 0.000 0.894 121 L HN 0.142 nan 8.230 nan 0.000 0.432 122 I N 0.168 120.426 120.570 -0.519 0.000 2.226 122 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 122 I C 2.680 178.489 176.117 -0.513 0.000 1.100 122 I CA 1.423 62.363 61.300 -0.599 0.000 1.374 122 I CB -2.010 35.659 38.000 -0.552 0.000 1.057 122 I HN 0.364 nan 8.210 nan 0.000 0.413 123 A N 0.975 123.633 122.820 -0.269 0.000 1.855 123 A HA -0.094 4.226 4.320 -0.000 0.000 0.215 123 A C 2.611 180.145 177.584 -0.083 0.000 1.191 123 A CA 2.097 54.059 52.037 -0.125 0.000 0.613 123 A CB -0.980 17.981 19.000 -0.064 0.000 0.829 123 A HN 0.390 nan 8.150 nan 0.000 0.442 124 A N -0.055 122.712 122.820 -0.088 0.000 1.892 124 A HA 0.068 4.388 4.320 -0.000 0.000 0.218 124 A C 2.543 180.101 177.584 -0.043 0.000 1.188 124 A CA 2.613 54.621 52.037 -0.049 0.000 0.631 124 A CB -1.233 17.744 19.000 -0.038 0.000 0.822 124 A HN 1.131 nan 8.150 nan 0.000 0.447 125 A N -0.654 122.111 122.820 -0.091 0.000 1.841 125 A HA -0.246 4.074 4.320 -0.000 0.000 0.216 125 A C 1.921 179.529 177.584 0.040 0.000 1.199 125 A CA 1.833 53.838 52.037 -0.054 0.000 0.621 125 A CB -1.362 17.566 19.000 -0.119 0.000 0.835 125 A HN 0.758 nan 8.150 nan 0.000 0.445 126 H N -0.776 118.263 119.070 -0.051 0.000 2.394 126 H HA -0.136 4.420 4.556 -0.000 0.000 0.297 126 H C 2.388 177.690 175.328 -0.043 0.000 1.113 126 H CA 0.733 56.752 56.048 -0.048 0.000 1.277 126 H CB -0.043 29.692 29.762 -0.046 0.000 1.370 126 H HN 0.578 nan 8.280 nan 0.000 0.506 127 A N 0.955 123.828 122.820 0.088 0.000 2.019 127 A HA -0.120 4.200 4.320 -0.000 0.000 0.219 127 A C 1.745 179.338 177.584 0.015 0.000 1.164 127 A CA 1.184 53.242 52.037 0.035 0.000 0.644 127 A CB 0.079 19.089 19.000 0.017 0.000 0.805 127 A HN 0.182 nan 8.150 nan 0.000 0.449 128 K N 0.086 120.495 120.400 0.015 0.000 2.437 128 K HA 0.105 4.425 4.320 -0.000 0.000 0.205 128 K C -0.407 176.187 176.600 -0.010 0.000 1.026 128 K CA -0.218 56.068 56.287 -0.002 0.000 1.153 128 K CB 0.013 32.511 32.500 -0.004 0.000 0.863 128 K HN 0.501 nan 8.250 nan 0.000 0.502 129 N N 0.933 119.630 118.700 -0.005 0.000 2.754 129 N HA -0.202 4.538 4.740 -0.000 0.000 0.248 129 N C -0.603 174.891 175.510 -0.027 0.000 1.093 129 N CA 0.746 53.777 53.050 -0.033 0.000 0.699 129 N CB -1.563 36.888 38.487 -0.060 0.000 1.016 129 N HN 0.339 nan 8.380 nan 0.000 0.552 130 I N 0.832 121.418 120.570 0.028 0.000 2.362 130 I HA 0.182 4.352 4.170 -0.000 0.000 0.289 130 I C 0.595 176.788 176.117 0.125 0.000 0.994 130 I CA -0.556 60.770 61.300 0.043 0.000 1.158 130 I CB 1.380 39.399 38.000 0.032 0.000 1.315 130 I HN -0.203 nan 8.210 nan 0.000 0.451 131 K N 4.878 125.338 120.400 0.100 0.000 2.185 131 K HA 0.500 4.820 4.320 -0.000 0.000 0.271 131 K C -0.850 175.898 176.600 0.246 0.000 1.013 131 K CA -0.559 55.839 56.287 0.186 0.000 0.943 131 K CB 1.697 34.232 32.500 0.057 0.000 0.998 131 K HN 0.286 nan 8.250 nan 0.000 0.468 132 V N 4.658 124.725 119.914 0.255 0.000 2.384 132 V HA 0.375 4.495 4.120 -0.000 0.000 0.287 132 V C -0.148 176.091 176.094 0.242 0.000 1.020 132 V CA -0.728 61.672 62.300 0.167 0.000 0.850 132 V CB 0.979 32.780 31.823 -0.036 0.000 0.987 132 V HN 0.593 nan 8.190 nan 0.000 0.436 133 I N 5.968 126.688 120.570 0.250 0.000 2.474 133 I HA 0.574 4.744 4.170 -0.000 0.000 0.294 133 I C -0.282 175.946 176.117 0.184 0.000 1.005 133 I CA -0.608 60.814 61.300 0.203 0.000 1.113 133 I CB 1.934 40.057 38.000 0.205 0.000 1.289 133 I HN 0.627 nan 8.210 nan 0.000 0.436 134 I N 1.250 121.875 120.570 0.092 0.000 2.562 134 I HA 0.557 4.727 4.170 -0.000 0.000 0.301 134 I C -0.528 175.601 176.117 0.020 0.000 1.003 134 I CA -0.686 60.671 61.300 0.096 0.000 1.127 134 I CB 1.679 39.704 38.000 0.043 0.000 1.304 134 I HN 0.365 nan 8.210 nan 0.000 0.446 135 D N 3.948 124.418 120.400 0.116 0.000 2.345 135 D HA 0.301 4.941 4.640 -0.000 0.000 0.247 135 D C -1.628 174.768 176.300 0.160 0.000 1.108 135 D CA 0.331 54.405 54.000 0.123 0.000 0.894 135 D CB 1.236 42.175 40.800 0.232 0.000 1.203 135 D HN 0.470 nan 8.370 nan 0.000 0.430 136 F N 1.837 121.776 119.950 -0.017 0.000 2.579 136 F HA 0.471 4.998 4.527 -0.000 0.000 0.325 136 F C -0.699 175.160 175.800 0.097 0.000 1.162 136 F CA -0.896 57.120 58.000 0.026 0.000 0.946 136 F CB 1.664 40.664 39.000 0.001 0.000 1.211 136 F HN 0.299 nan 8.300 nan 0.000 0.447 137 A N 7.459 130.185 122.820 -0.157 0.000 2.923 137 A HA 0.534 4.854 4.320 -0.000 0.000 0.343 137 A C -2.435 175.003 177.584 -0.243 0.000 1.199 137 A CA -1.163 50.817 52.037 -0.095 0.000 0.878 137 A CB -0.264 18.800 19.000 0.106 0.000 1.104 137 A HN 0.426 nan 8.150 nan 0.000 0.483 138 P HA 0.048 nan 4.420 nan 0.000 0.256 138 P C 0.617 177.835 177.300 -0.137 0.000 1.384 138 P CA 0.317 63.201 63.100 -0.359 0.000 0.879 138 P CB 0.061 31.582 31.700 -0.299 0.000 1.403 139 N N 0.831 119.423 118.700 -0.181 0.000 2.376 139 N HA -0.101 4.639 4.740 -0.000 0.000 0.177 139 N C 0.448 175.967 175.510 0.013 0.000 1.024 139 N CA 0.688 53.727 53.050 -0.017 0.000 0.893 139 N CB -0.081 38.449 38.487 0.072 0.000 0.980 139 N HN 0.270 nan 8.380 nan 0.000 0.439 140 H N -5.037 114.099 119.070 0.109 0.000 2.905 140 H HA 0.463 5.019 4.556 -0.000 0.000 0.280 140 H C 0.385 175.854 175.328 0.235 0.000 1.445 140 H CA -0.312 55.810 56.048 0.124 0.000 1.165 140 H CB 0.555 30.357 29.762 0.067 0.000 1.857 140 H HN -0.070 nan 8.280 nan 0.000 0.567 141 T N -1.701 113.113 114.554 0.433 0.000 3.556 141 T HA 0.452 4.802 4.350 -0.000 0.000 0.204 141 T C 0.465 175.353 174.700 0.314 0.000 0.896 141 T CA 0.611 62.931 62.100 0.366 0.000 1.380 141 T CB -0.696 68.365 68.868 0.322 0.000 1.584 141 T HN 0.889 nan 8.240 nan 0.000 0.411 142 S N 1.079 116.817 115.700 0.063 0.000 2.720 142 S HA 0.712 5.182 4.470 -0.000 0.000 0.287 142 S C -3.302 171.075 174.600 -0.371 0.000 1.168 142 S CA -1.671 56.425 58.200 -0.174 0.000 0.832 142 S CB 1.169 64.259 63.200 -0.184 0.000 1.166 142 S HN 0.274 nan 8.310 nan 0.000 0.493 143 P HA 0.563 nan 4.420 nan 0.000 0.276 143 P C -1.113 176.051 177.300 -0.226 0.000 1.243 143 P CA 0.106 62.966 63.100 -0.400 0.000 0.768 143 P CB 0.687 32.116 31.700 -0.450 0.000 0.856 144 A N 2.485 125.257 122.820 -0.079 0.000 2.566 144 A HA 0.730 5.050 4.320 -0.000 0.000 0.292 144 A C -0.889 176.779 177.584 0.140 0.000 1.112 144 A CA -0.596 51.466 52.037 0.042 0.000 0.707 144 A CB 1.568 20.441 19.000 -0.211 0.000 1.302 144 A HN 0.315 nan 8.150 nan 0.000 0.409 145 S N 1.003 116.868 115.700 0.276 0.000 2.659 145 S HA 0.595 5.065 4.470 -0.000 0.000 0.312 145 S C -1.991 172.723 174.600 0.189 0.000 1.114 145 S CA -1.579 56.702 58.200 0.134 0.000 1.063 145 S CB 1.322 64.496 63.200 -0.042 0.000 0.996 145 S HN 0.444 nan 8.310 nan 0.000 0.478 146 P HA -0.076 nan 4.420 nan 0.000 0.219 146 P C 0.651 177.977 177.300 0.044 0.000 1.146 146 P CA 1.047 64.224 63.100 0.130 0.000 0.808 146 P CB 0.241 31.984 31.700 0.072 0.000 0.779 147 D N -0.143 120.278 120.400 0.035 0.000 2.087 147 D HA -0.074 4.566 4.640 -0.000 0.000 0.201 147 D C 0.852 177.159 176.300 0.013 0.000 0.980 147 D CA 1.094 55.096 54.000 0.003 0.000 0.849 147 D CB -0.430 40.358 40.800 -0.021 0.000 1.001 147 D HN 0.214 nan 8.370 nan 0.000 0.452 148 Q N 0.598 120.413 119.800 0.025 0.000 2.503 148 Q HA 0.234 4.574 4.340 -0.000 0.000 0.227 148 Q C -1.952 174.112 176.000 0.106 0.000 1.109 148 Q CA -1.517 54.318 55.803 0.052 0.000 0.922 148 Q CB 1.714 30.478 28.738 0.044 0.000 1.249 148 Q HN 0.174 nan 8.270 nan 0.000 0.530 149 P HA -0.132 nan 4.420 nan 0.000 0.230 149 P C 0.638 177.979 177.300 0.069 0.000 1.158 149 P CA 0.924 64.066 63.100 0.070 0.000 0.769 149 P CB 0.303 32.025 31.700 0.038 0.000 0.807 150 S N -1.645 114.104 115.700 0.081 0.000 2.527 150 S HA 0.010 4.480 4.470 -0.000 0.000 0.222 150 S C 0.502 175.158 174.600 0.093 0.000 0.985 150 S CA -0.399 57.843 58.200 0.069 0.000 0.921 150 S CB -1.012 62.224 63.200 0.060 0.000 0.772 150 S HN 0.061 nan 8.310 nan 0.000 0.529 151 F N 3.911 123.848 119.950 -0.022 0.000 2.471 151 F HA 0.546 5.073 4.527 -0.000 0.000 0.365 151 F C 0.924 176.690 175.800 -0.056 0.000 1.095 151 F CA -0.398 57.578 58.000 -0.040 0.000 1.174 151 F CB -0.366 38.601 39.000 -0.055 0.000 1.105 151 F HN 0.414 nan 8.300 nan 0.000 0.535 152 A N 4.904 127.272 122.820 -0.753 0.000 5.479 152 A HA -0.331 3.989 4.320 -0.000 0.000 0.301 152 A C 0.986 178.384 177.584 -0.310 0.000 1.961 152 A CA 1.366 52.992 52.037 -0.684 0.000 0.716 152 A CB -1.475 16.846 19.000 -1.131 0.000 1.266 152 A HN 0.793 nan 8.150 nan 0.000 0.372 153 E N 1.107 121.150 120.200 -0.260 0.000 2.585 153 E HA 0.233 4.583 4.350 -0.000 0.000 0.206 153 E C 0.432 176.993 176.600 -0.066 0.000 1.007 153 E CA 0.364 56.712 56.400 -0.087 0.000 1.028 153 E CB -0.129 29.571 29.700 0.001 0.000 1.087 153 E HN 0.655 nan 8.360 nan 0.000 0.455 154 N N 0.687 119.322 118.700 -0.107 0.000 2.693 154 N HA -0.256 4.484 4.740 -0.000 0.000 0.249 154 N C 0.723 176.172 175.510 -0.102 0.000 1.119 154 N CA 0.378 53.400 53.050 -0.046 0.000 0.717 154 N CB -0.680 37.812 38.487 0.008 0.000 1.071 154 N HN 0.553 nan 8.380 nan 0.000 0.555 155 G N 0.160 108.863 108.800 -0.162 0.000 2.203 155 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.263 155 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.263 155 G C 0.172 175.038 174.900 -0.056 0.000 1.012 155 G CA 0.713 45.694 45.100 -0.198 0.000 0.749 155 G HN 0.631 nan 8.290 nan 0.000 0.512 156 R N -0.951 119.562 120.500 0.022 0.000 2.583 156 R HA 0.272 4.612 4.340 -0.000 0.000 0.274 156 R C 0.215 176.601 176.300 0.143 0.000 0.998 156 R CA -0.022 56.117 56.100 0.064 0.000 1.081 156 R CB 0.320 30.640 30.300 0.035 0.000 0.940 156 R HN 0.312 nan 8.270 nan 0.000 0.413 157 L N 4.662 125.924 121.223 0.065 0.000 2.313 157 L HA 0.376 4.716 4.340 -0.000 0.000 0.283 157 L C -1.548 175.229 176.870 -0.156 0.000 1.013 157 L CA -0.396 54.494 54.840 0.083 0.000 0.816 157 L CB 1.024 43.130 42.059 0.078 0.000 1.236 157 L HN 0.400 nan 8.230 nan 0.000 0.419 158 Y N 2.229 122.568 120.300 0.066 0.000 2.487 158 Y HA 0.481 5.031 4.550 -0.000 0.000 0.337 158 Y C -0.256 175.694 175.900 0.084 0.000 1.076 158 Y CA -0.723 57.413 58.100 0.059 0.000 1.115 158 Y CB 1.605 40.127 38.460 0.103 0.000 1.235 158 Y HN 0.538 nan 8.280 nan 0.000 0.468 159 D N 1.983 122.530 120.400 0.244 0.000 2.458 159 D HA 0.136 4.776 4.640 -0.000 0.000 0.258 159 D C -0.592 175.897 176.300 0.314 0.000 1.134 159 D CA -0.307 53.896 54.000 0.340 0.000 0.915 159 D CB -0.454 40.465 40.800 0.197 0.000 1.028 159 D HN 0.741 nan 8.370 nan 0.000 0.508 160 N N 2.722 121.617 118.700 0.325 0.000 2.756 160 N HA -0.230 4.510 4.740 -0.000 0.000 0.248 160 N C 0.941 176.555 175.510 0.173 0.000 1.062 160 N CA 0.922 54.099 53.050 0.213 0.000 0.696 160 N CB -0.886 37.701 38.487 0.166 0.000 0.946 160 N HN 0.702 nan 8.380 nan 0.000 0.548 161 G N -1.906 107.009 108.800 0.191 0.000 2.268 161 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.240 161 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.240 161 G C 0.186 175.253 174.900 0.279 0.000 1.010 161 G CA 0.423 45.611 45.100 0.147 0.000 0.618 161 G HN 0.502 nan 8.290 nan 0.000 0.516 162 T N 2.330 117.044 114.554 0.267 0.000 2.723 162 T HA 0.510 4.860 4.350 -0.000 0.000 0.297 162 T C 0.288 175.101 174.700 0.187 0.000 0.925 162 T CA -0.225 62.001 62.100 0.211 0.000 1.030 162 T CB 1.790 70.733 68.868 0.125 0.000 0.905 162 T HN 0.650 nan 8.240 nan 0.000 0.502 163 L N 5.228 126.517 121.223 0.111 0.000 2.534 163 L HA 0.145 4.485 4.340 -0.000 0.000 0.271 163 L C 0.828 177.568 176.870 -0.216 0.000 1.178 163 L CA 0.466 55.116 54.840 -0.317 0.000 0.907 163 L CB -0.049 41.797 42.059 -0.356 0.000 1.164 163 L HN 0.707 nan 8.230 nan 0.000 0.482 164 L N 4.586 125.644 121.223 -0.275 0.000 2.145 164 L HA 0.399 4.739 4.340 -0.000 0.000 0.201 164 L C 1.101 177.877 176.870 -0.156 0.000 1.075 164 L CA 0.669 55.391 54.840 -0.197 0.000 0.773 164 L CB -0.346 41.558 42.059 -0.258 0.000 0.936 164 L HN 0.854 nan 8.230 nan 0.000 0.451 165 G N -1.643 107.069 108.800 -0.147 0.000 2.356 165 G HA2 0.461 4.420 3.960 -0.000 0.000 0.294 165 G HA3 0.461 4.420 3.960 -0.000 0.000 0.294 165 G C -1.581 173.382 174.900 0.105 0.000 1.423 165 G CA -0.036 45.053 45.100 -0.018 0.000 0.806 165 G HN 0.160 nan 8.290 nan 0.000 0.527 166 G N -1.931 106.970 108.800 0.169 0.000 2.658 166 G HA2 0.497 4.457 3.960 -0.000 0.000 0.292 166 G HA3 0.497 4.457 3.960 -0.000 0.000 0.292 166 G C 0.091 175.060 174.900 0.115 0.000 1.320 166 G CA -0.368 44.807 45.100 0.125 0.000 0.933 166 G HN 0.636 nan 8.290 nan 0.000 0.476 167 Y N 0.449 120.564 120.300 -0.309 0.000 2.293 167 Y HA 0.066 4.616 4.550 -0.000 0.000 0.291 167 Y C 1.764 177.657 175.900 -0.011 0.000 1.137 167 Y CA 1.376 59.261 58.100 -0.359 0.000 1.202 167 Y CB 0.129 38.304 38.460 -0.475 0.000 0.990 167 Y HN 0.309 nan 8.280 nan 0.000 0.537 168 T N 2.136 116.683 114.554 -0.012 0.000 2.771 168 T HA 0.115 4.465 4.350 -0.000 0.000 0.291 168 T C 0.104 174.772 174.700 -0.054 0.000 0.954 168 T CA -0.336 61.733 62.100 -0.052 0.000 1.045 168 T CB 0.364 69.229 68.868 -0.004 0.000 0.917 168 T HN 0.334 nan 8.240 nan 0.000 0.484 169 N N 1.933 120.572 118.700 -0.102 0.000 2.862 169 N HA -0.142 4.598 4.740 -0.000 0.000 0.248 169 N C -0.667 174.800 175.510 -0.072 0.000 1.116 169 N CA 0.202 53.199 53.050 -0.088 0.000 0.727 169 N CB -0.548 37.909 38.487 -0.051 0.000 1.083 169 N HN 0.712 nan 8.380 nan 0.000 0.555 170 D N 0.650 120.996 120.400 -0.090 0.000 2.540 170 D HA 0.083 4.723 4.640 -0.000 0.000 0.237 170 D C 1.676 177.935 176.300 -0.067 0.000 1.181 170 D CA 0.732 54.732 54.000 0.000 0.000 1.119 170 D CB 0.151 41.069 40.800 0.197 0.000 1.119 170 D HN 0.377 nan 8.370 nan 0.000 0.498 171 T N -0.388 114.133 114.554 -0.056 0.000 2.942 171 T HA -0.145 4.205 4.350 -0.000 0.000 0.265 171 T C 1.672 176.342 174.700 -0.050 0.000 1.062 171 T CA 0.702 62.764 62.100 -0.064 0.000 1.139 171 T CB -0.098 68.737 68.868 -0.054 0.000 0.883 171 T HN 0.304 nan 8.240 nan 0.000 0.468 172 Q N 0.820 120.595 119.800 -0.041 0.000 2.297 172 Q HA 0.101 4.441 4.340 -0.000 0.000 0.204 172 Q C 0.195 176.161 176.000 -0.056 0.000 0.962 172 Q CA 0.310 56.082 55.803 -0.051 0.000 0.879 172 Q CB -0.095 28.603 28.738 -0.068 0.000 0.947 172 Q HN 0.615 nan 8.270 nan 0.000 0.462 173 N N -0.964 117.717 118.700 -0.032 0.000 2.814 173 N HA -0.155 4.585 4.740 -0.000 0.000 0.247 173 N C 0.081 175.527 175.510 -0.107 0.000 1.089 173 N CA -0.024 53.020 53.050 -0.010 0.000 0.682 173 N CB -0.999 37.478 38.487 -0.017 0.000 0.970 173 N HN 0.178 nan 8.380 nan 0.000 0.554 174 L N -1.395 119.709 121.223 -0.200 0.000 2.217 174 L HA 0.091 4.431 4.340 -0.000 0.000 0.211 174 L C 0.632 177.056 176.870 -0.744 0.000 1.107 174 L CA 0.974 55.489 54.840 -0.543 0.000 0.783 174 L CB -0.153 41.416 42.059 -0.817 0.000 0.919 174 L HN 0.157 nan 8.230 nan 0.000 0.442 175 F N -2.339 117.546 119.950 -0.107 0.000 2.572 175 F HA 0.376 4.903 4.527 -0.000 0.000 0.342 175 F C 0.350 175.993 175.800 -0.262 0.000 1.064 175 F CA -0.941 56.948 58.000 -0.186 0.000 1.008 175 F CB 0.632 39.637 39.000 0.008 0.000 1.303 175 F HN -0.232 nan 8.300 nan 0.000 0.492 176 H N -0.194 118.904 119.070 0.048 0.000 2.473 176 H HA 0.305 4.861 4.556 -0.000 0.000 0.327 176 H C -0.671 174.519 175.328 -0.230 0.000 1.105 176 H CA -0.478 55.555 56.048 -0.025 0.000 1.280 176 H CB 0.659 30.443 29.762 0.037 0.000 1.450 176 H HN 0.454 nan 8.280 nan 0.000 0.492 177 H N 3.226 122.420 119.070 0.207 0.000 2.429 177 H HA 0.142 4.697 4.556 -0.000 0.000 0.237 177 H C -0.085 175.267 175.328 0.040 0.000 1.378 177 H CA -0.238 55.862 56.048 0.085 0.000 1.170 177 H CB 0.253 29.976 29.762 -0.066 0.000 1.671 177 H HN 0.704 nan 8.280 nan 0.000 0.541 178 N N 0.838 119.593 118.700 0.091 0.000 2.187 178 N HA 0.141 4.881 4.740 -0.000 0.000 0.212 178 N C 1.177 176.679 175.510 -0.013 0.000 1.152 178 N CA 0.563 53.618 53.050 0.008 0.000 0.872 178 N CB 2.354 40.810 38.487 -0.051 0.000 1.025 178 N HN 0.651 nan 8.380 nan 0.000 0.514 179 G N 0.145 108.953 108.800 0.014 0.000 2.512 179 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.210 179 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.210 179 G C -0.344 174.517 174.900 -0.065 0.000 1.295 179 G CA -0.522 44.565 45.100 -0.021 0.000 0.934 179 G HN 0.401 nan 8.290 nan 0.000 0.554 180 G N -1.048 107.689 108.800 -0.105 0.000 2.448 180 G HA2 0.719 4.679 3.960 -0.000 0.000 0.324 180 G HA3 0.719 4.679 3.960 -0.000 0.000 0.324 180 G C -0.037 174.725 174.900 -0.230 0.000 1.203 180 G CA 0.973 45.972 45.100 -0.169 0.000 0.954 180 G HN 1.327 nan 8.290 nan 0.000 0.480 181 T N -0.704 113.636 114.554 -0.357 0.000 2.913 181 T HA 0.298 4.648 4.350 -0.000 0.000 0.297 181 T C 0.628 174.982 174.700 -0.577 0.000 1.029 181 T CA -0.004 61.815 62.100 -0.468 0.000 1.104 181 T CB 0.908 69.413 68.868 -0.604 0.000 0.964 181 T HN 0.585 nan 8.240 nan 0.000 0.532 182 D N 2.415 122.560 120.400 -0.424 0.000 2.440 182 D HA 0.077 4.717 4.640 -0.000 0.000 0.216 182 D C 0.539 176.769 176.300 -0.117 0.000 1.150 182 D CA -0.418 53.426 54.000 -0.261 0.000 0.832 182 D CB -0.626 40.112 40.800 -0.103 0.000 0.992 182 D HN 0.591 nan 8.370 nan 0.000 0.502 183 F N 0.406 120.303 119.950 -0.089 0.000 2.973 183 F HA -0.348 4.179 4.527 -0.000 0.000 0.299 183 F C 2.125 177.892 175.800 -0.056 0.000 0.737 183 F CA 0.696 58.651 58.000 -0.075 0.000 1.151 183 F CB -2.540 36.413 39.000 -0.078 0.000 1.440 183 F HN 0.176 nan 8.300 nan 0.000 0.367 184 S N -0.509 115.213 115.700 0.037 0.000 2.359 184 S HA -0.130 4.340 4.470 -0.000 0.000 0.222 184 S C 1.108 175.719 174.600 0.019 0.000 1.038 184 S CA 1.626 59.839 58.200 0.021 0.000 1.051 184 S CB -0.546 62.643 63.200 -0.019 0.000 0.944 184 S HN 0.737 nan 8.310 nan 0.000 0.433 185 T N -3.662 110.883 114.554 -0.016 0.000 2.888 185 T HA 0.572 4.922 4.350 -0.000 0.000 0.288 185 T C 0.798 175.472 174.700 -0.044 0.000 1.063 185 T CA -0.158 61.931 62.100 -0.019 0.000 1.010 185 T CB 1.221 70.062 68.868 -0.046 0.000 1.214 185 T HN 0.046 nan 8.240 nan 0.000 0.533 186 T N 0.313 114.848 114.554 -0.031 0.000 2.737 186 T HA -0.083 4.267 4.350 -0.000 0.000 0.265 186 T C 1.718 176.273 174.700 -0.240 0.000 1.038 186 T CA 1.770 63.831 62.100 -0.065 0.000 1.144 186 T CB -0.458 68.477 68.868 0.111 0.000 0.866 186 T HN 0.846 nan 8.240 nan 0.000 0.434 187 E N 1.250 121.214 120.200 -0.393 0.000 2.118 187 E HA -0.229 4.121 4.350 -0.000 0.000 0.195 187 E C 2.261 178.711 176.600 -0.250 0.000 0.992 187 E CA 1.052 57.085 56.400 -0.611 0.000 0.804 187 E CB -0.182 28.978 29.700 -0.899 0.000 0.741 187 E HN 0.356 nan 8.360 nan 0.000 0.458 188 N N 0.397 118.982 118.700 -0.191 0.000 2.120 188 N HA -0.115 4.625 4.740 -0.000 0.000 0.188 188 N C 1.906 177.312 175.510 -0.172 0.000 1.024 188 N CA 1.631 54.594 53.050 -0.146 0.000 0.852 188 N CB -0.394 38.015 38.487 -0.130 0.000 1.003 188 N HN 0.257 nan 8.380 nan 0.000 0.424 189 G N 0.229 108.926 108.800 -0.172 0.000 2.744 189 G HA2 0.027 3.987 3.960 -0.000 0.000 0.211 189 G HA3 0.027 3.987 3.960 -0.000 0.000 0.211 189 G C 1.682 176.533 174.900 -0.081 0.000 1.143 189 G CA -0.008 45.019 45.100 -0.122 0.000 0.788 189 G HN 0.319 nan 8.290 nan 0.000 0.534 190 I N -1.236 119.183 120.570 -0.253 0.000 2.512 190 I HA 0.061 4.231 4.170 -0.000 0.000 0.247 190 I C 1.544 177.333 176.117 -0.547 0.000 1.094 190 I CA 0.615 61.649 61.300 -0.443 0.000 1.427 190 I CB 0.127 37.710 38.000 -0.694 0.000 1.149 190 I HN 0.107 nan 8.210 nan 0.000 0.438 191 Y N 1.239 121.412 120.300 -0.212 0.000 2.457 191 Y HA 0.236 4.786 4.550 -0.000 0.000 0.263 191 Y C 0.580 176.267 175.900 -0.355 0.000 1.164 191 Y CA -0.100 57.762 58.100 -0.396 0.000 1.274 191 Y CB -0.075 38.136 38.460 -0.416 0.000 1.097 191 Y HN -0.050 nan 8.280 nan 0.000 0.523 192 K N 0.295 120.615 120.400 -0.132 0.000 2.238 192 K HA 0.288 4.608 4.320 -0.000 0.000 0.239 192 K C -0.706 175.810 176.600 -0.140 0.000 0.987 192 K CA -1.275 54.938 56.287 -0.123 0.000 0.857 192 K CB 0.862 33.271 32.500 -0.151 0.000 1.154 192 K HN -0.138 nan 8.250 nan 0.000 0.439 193 N N 1.533 120.152 118.700 -0.136 0.000 2.458 193 N HA -0.030 4.710 4.740 -0.000 0.000 0.258 193 N C -0.738 174.594 175.510 -0.297 0.000 1.219 193 N CA -0.152 52.790 53.050 -0.180 0.000 0.902 193 N CB 0.181 38.557 38.487 -0.185 0.000 1.076 193 N HN 0.337 nan 8.380 nan 0.000 0.455 194 L N 5.783 126.808 121.223 -0.329 0.000 2.385 194 L HA 0.201 4.541 4.340 -0.000 0.000 0.285 194 L C -0.412 176.234 176.870 -0.373 0.000 1.125 194 L CA 0.357 54.882 54.840 -0.525 0.000 0.890 194 L CB -1.470 40.256 42.059 -0.555 0.000 1.251 194 L HN 0.652 nan 8.230 nan 0.000 0.445 195 Y N 1.375 121.520 120.300 -0.258 0.000 2.896 195 Y HA -0.417 4.133 4.550 -0.000 0.000 0.466 195 Y C 0.880 176.657 175.900 -0.205 0.000 1.199 195 Y CA 1.131 59.119 58.100 -0.188 0.000 2.510 195 Y CB -1.035 37.340 38.460 -0.142 0.000 1.232 195 Y HN 0.712 nan 8.280 nan 0.000 0.631 196 D N 0.935 121.336 120.400 0.003 0.000 2.462 196 D HA 0.282 4.922 4.640 -0.000 0.000 0.221 196 D C -0.686 175.480 176.300 -0.223 0.000 1.173 196 D CA 0.065 53.990 54.000 -0.125 0.000 0.831 196 D CB -0.383 40.357 40.800 -0.101 0.000 1.001 196 D HN 0.330 nan 8.370 nan 0.000 0.499 197 L N 1.216 122.296 121.223 -0.239 0.000 2.360 197 L HA 0.460 4.799 4.340 -0.000 0.000 0.276 197 L C 0.751 177.422 176.870 -0.333 0.000 1.121 197 L CA -1.025 53.630 54.840 -0.310 0.000 0.845 197 L CB 0.891 42.690 42.059 -0.434 0.000 1.143 197 L HN 0.022 nan 8.230 nan 0.000 0.452 198 A N 2.646 125.206 122.820 -0.435 0.000 2.540 198 A HA -0.029 4.291 4.320 -0.000 0.000 0.264 198 A C 0.041 177.567 177.584 -0.096 0.000 1.080 198 A CA -0.138 51.524 52.037 -0.625 0.000 0.776 198 A CB -0.459 18.018 19.000 -0.872 0.000 1.011 198 A HN 0.744 nan 8.150 nan 0.000 0.514 199 D N 2.484 122.858 120.400 -0.045 0.000 2.371 199 D HA 0.350 4.990 4.640 -0.000 0.000 0.256 199 D C 0.073 176.463 176.300 0.150 0.000 1.193 199 D CA 0.222 54.290 54.000 0.114 0.000 0.881 199 D CB 0.321 41.198 40.800 0.129 0.000 1.143 199 D HN 0.482 nan 8.370 nan 0.000 0.473 200 L N 3.553 124.764 121.223 -0.020 0.000 2.426 200 L HA 0.154 4.494 4.340 -0.000 0.000 0.271 200 L C 0.645 177.075 176.870 -0.732 0.000 1.169 200 L CA -0.318 54.283 54.840 -0.398 0.000 0.836 200 L CB 0.467 42.185 42.059 -0.567 0.000 1.112 200 L HN 0.414 nan 8.230 nan 0.000 0.465 201 N N 0.917 119.125 118.700 -0.820 0.000 2.558 201 N HA 0.116 4.856 4.740 -0.000 0.000 0.233 201 N C 0.481 175.617 175.510 -0.623 0.000 1.038 201 N CA -0.205 52.360 53.050 -0.809 0.000 0.934 201 N CB 0.350 38.465 38.487 -0.621 0.000 1.175 201 N HN 0.436 nan 8.380 nan 0.000 0.512 202 H N 1.068 119.878 119.070 -0.433 0.000 2.546 202 H HA 0.009 4.565 4.556 -0.000 0.000 0.277 202 H C 1.045 176.228 175.328 -0.242 0.000 1.004 202 H CA 0.657 56.355 56.048 -0.583 0.000 1.231 202 H CB 0.238 29.226 29.762 -1.291 0.000 1.382 202 H HN 0.518 nan 8.280 nan 0.000 0.580 203 N N 0.650 119.345 118.700 -0.009 0.000 2.461 203 N HA -0.102 4.638 4.740 -0.000 0.000 0.188 203 N C -0.142 175.386 175.510 0.031 0.000 1.134 203 N CA -0.036 53.064 53.050 0.083 0.000 0.878 203 N CB 0.123 38.694 38.487 0.141 0.000 0.972 203 N HN 0.154 nan 8.380 nan 0.000 0.456 204 N N 0.130 118.800 118.700 -0.049 0.000 2.439 204 N HA 0.086 4.826 4.740 -0.000 0.000 0.249 204 N C 0.167 175.671 175.510 -0.010 0.000 1.003 204 N CA 0.039 53.055 53.050 -0.057 0.000 0.942 204 N CB 1.086 39.487 38.487 -0.145 0.000 1.115 204 N HN 0.009 nan 8.380 nan 0.000 0.505 205 S N 2.324 118.043 115.700 0.032 0.000 2.400 205 S HA -0.187 4.283 4.470 -0.000 0.000 0.234 205 S C 1.609 176.249 174.600 0.067 0.000 1.049 205 S CA 1.999 60.240 58.200 0.068 0.000 1.039 205 S CB -0.203 63.034 63.200 0.060 0.000 0.856 205 S HN 0.706 nan 8.310 nan 0.000 0.465 206 T N 1.876 116.440 114.554 0.017 0.000 2.708 206 T HA -0.052 4.298 4.350 -0.000 0.000 0.266 206 T C 1.958 176.681 174.700 0.038 0.000 1.037 206 T CA 1.376 63.483 62.100 0.012 0.000 1.146 206 T CB -0.432 68.404 68.868 -0.054 0.000 0.865 206 T HN 0.251 nan 8.240 nan 0.000 0.435 207 V N 1.704 121.595 119.914 -0.037 0.000 2.358 207 V HA -0.147 3.973 4.120 -0.000 0.000 0.246 207 V C 2.390 178.566 176.094 0.136 0.000 1.047 207 V CA 1.913 64.186 62.300 -0.046 0.000 1.035 207 V CB -0.658 30.994 31.823 -0.285 0.000 0.658 207 V HN 0.477 nan 8.190 nan 0.000 0.452 208 D N 0.336 120.839 120.400 0.172 0.000 2.092 208 D HA -0.175 4.465 4.640 -0.000 0.000 0.193 208 D C 2.001 178.530 176.300 0.383 0.000 0.994 208 D CA 1.903 56.150 54.000 0.411 0.000 0.828 208 D CB -0.159 40.876 40.800 0.392 0.000 0.963 208 D HN 0.186 nan 8.370 nan 0.000 0.450 209 V N -0.177 119.887 119.914 0.251 0.000 2.358 209 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 209 V C 2.168 178.388 176.094 0.210 0.000 1.047 209 V CA 1.884 64.302 62.300 0.195 0.000 1.035 209 V CB -0.935 30.971 31.823 0.139 0.000 0.658 209 V HN 0.344 nan 8.190 nan 0.000 0.452 210 Y N 0.693 121.060 120.300 0.112 0.000 2.128 210 Y HA -0.243 4.307 4.550 -0.000 0.000 0.284 210 Y C 2.195 178.192 175.900 0.161 0.000 1.154 210 Y CA 1.803 59.968 58.100 0.108 0.000 1.149 210 Y CB -0.285 38.214 38.460 0.064 0.000 0.976 210 Y HN 0.148 nan 8.280 nan 0.000 0.505 211 L N 0.038 121.371 121.223 0.183 0.000 2.056 211 L HA -0.214 4.126 4.340 -0.000 0.000 0.207 211 L C 2.393 179.472 176.870 0.349 0.000 1.078 211 L CA 1.717 56.683 54.840 0.209 0.000 0.749 211 L CB -0.521 41.787 42.059 0.415 0.000 0.901 211 L HN 0.121 nan 8.230 nan 0.000 0.433 212 K N -0.368 120.225 120.400 0.320 0.000 2.211 212 K HA -0.143 4.177 4.320 -0.000 0.000 0.203 212 K C 1.524 178.112 176.600 -0.021 0.000 1.050 212 K CA 1.034 57.399 56.287 0.129 0.000 0.945 212 K CB 0.007 32.541 32.500 0.057 0.000 0.732 212 K HN 0.230 nan 8.250 nan 0.000 0.451 213 D N 0.045 120.436 120.400 -0.014 0.000 2.213 213 D HA 0.012 4.652 4.640 -0.000 0.000 0.205 213 D C 1.753 178.011 176.300 -0.070 0.000 0.961 213 D CA 0.743 54.698 54.000 -0.074 0.000 0.853 213 D CB 0.068 40.840 40.800 -0.046 0.000 0.967 213 D HN 0.135 nan 8.370 nan 0.000 0.496 214 A N 0.960 123.747 122.820 -0.055 0.000 1.877 214 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 214 A C 2.188 179.924 177.584 0.253 0.000 1.186 214 A CA 0.902 52.986 52.037 0.078 0.000 0.620 214 A CB -0.648 18.424 19.000 0.120 0.000 0.822 214 A HN 0.195 nan 8.150 nan 0.000 0.443 215 I N -0.044 120.646 120.570 0.200 0.000 2.286 215 I HA -0.206 3.964 4.170 -0.000 0.000 0.248 215 I C 2.125 178.272 176.117 0.050 0.000 1.115 215 I CA 1.610 62.941 61.300 0.053 0.000 1.392 215 I CB -0.275 37.623 38.000 -0.169 0.000 1.065 215 I HN 0.263 nan 8.210 nan 0.000 0.418 216 K N -0.235 120.137 120.400 -0.046 0.000 2.147 216 K HA -0.222 4.097 4.320 -0.000 0.000 0.205 216 K C 2.121 178.723 176.600 0.004 0.000 1.049 216 K CA 2.019 58.263 56.287 -0.073 0.000 0.936 216 K CB -0.373 31.918 32.500 -0.348 0.000 0.722 216 K HN 0.508 nan 8.250 nan 0.000 0.446 217 M N -0.629 118.918 119.600 -0.088 0.000 2.099 217 M HA -0.146 4.334 4.480 -0.000 0.000 0.262 217 M C 1.468 177.621 176.300 -0.245 0.000 1.067 217 M CA 1.683 56.851 55.300 -0.220 0.000 1.124 217 M CB -0.347 32.011 32.600 -0.404 0.000 1.353 217 M HN 0.110 nan 8.290 nan 0.000 0.410 218 W N 0.978 122.286 121.300 0.013 0.000 2.363 218 W HA -0.028 4.632 4.660 -0.000 0.000 0.296 218 W C 2.113 178.675 176.519 0.073 0.000 1.212 218 W CA 0.832 58.188 57.345 0.019 0.000 1.260 218 W CB -0.557 28.882 29.460 -0.034 0.000 1.131 218 W HN 0.209 nan 8.180 nan 0.000 0.530 219 L N -0.009 121.359 121.223 0.241 0.000 2.042 219 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 219 L C 1.889 178.858 176.870 0.165 0.000 1.076 219 L CA 1.279 56.237 54.840 0.198 0.000 0.749 219 L CB -0.770 41.425 42.059 0.226 0.000 0.893 219 L HN -0.070 nan 8.230 nan 0.000 0.432 220 D N -0.071 120.418 120.400 0.148 0.000 2.264 220 D HA -0.093 4.547 4.640 -0.000 0.000 0.208 220 D C 2.216 178.570 176.300 0.089 0.000 0.966 220 D CA 0.914 54.975 54.000 0.102 0.000 0.864 220 D CB 0.008 40.856 40.800 0.080 0.000 0.933 220 D HN 0.297 nan 8.370 nan 0.000 0.499 221 L N -0.638 120.659 121.223 0.123 0.000 2.552 221 L HA 0.104 4.444 4.340 -0.000 0.000 0.227 221 L C 1.411 178.400 176.870 0.198 0.000 1.146 221 L CA 0.560 55.509 54.840 0.182 0.000 0.858 221 L CB -0.032 42.195 42.059 0.280 0.000 0.969 221 L HN 0.149 nan 8.230 nan 0.000 0.451 222 G N 0.857 109.765 108.800 0.180 0.000 2.134 222 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.209 222 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.209 222 G C 0.376 175.394 174.900 0.197 0.000 0.993 222 G CA 0.059 45.257 45.100 0.163 0.000 0.669 222 G HN 0.399 nan 8.290 nan 0.000 0.519 223 I N -2.252 118.460 120.570 0.236 0.000 2.892 223 I HA 0.414 4.584 4.170 -0.000 0.000 0.287 223 I C 0.643 176.904 176.117 0.241 0.000 1.205 223 I CA 0.131 61.573 61.300 0.236 0.000 1.409 223 I CB 0.566 38.731 38.000 0.275 0.000 1.367 223 I HN -0.045 nan 8.210 nan 0.000 0.597 224 D N 3.225 123.799 120.400 0.289 0.000 2.407 224 D HA 0.271 4.911 4.640 -0.000 0.000 0.208 224 D C 0.617 177.180 176.300 0.437 0.000 1.083 224 D CA 0.353 54.569 54.000 0.360 0.000 0.844 224 D CB 1.213 42.258 40.800 0.409 0.000 0.967 224 D HN 0.863 nan 8.370 nan 0.000 0.506 225 G N 0.503 109.472 108.800 0.282 0.000 2.523 225 G HA2 0.538 4.498 3.960 -0.000 0.000 0.291 225 G HA3 0.538 4.498 3.960 -0.000 0.000 0.291 225 G C -1.831 173.065 174.900 -0.006 0.000 1.450 225 G CA -0.732 44.450 45.100 0.135 0.000 0.790 225 G HN -0.003 nan 8.290 nan 0.000 0.496 226 I N 0.147 120.620 120.570 -0.163 0.000 2.582 226 I HA 0.524 4.694 4.170 -0.000 0.000 0.292 226 I C -0.103 175.589 176.117 -0.708 0.000 1.066 226 I CA -0.855 60.273 61.300 -0.287 0.000 1.053 226 I CB 2.592 40.490 38.000 -0.171 0.000 1.241 226 I HN 0.321 nan 8.210 nan 0.000 0.421 227 R N 6.650 126.671 120.500 -0.799 0.000 2.246 227 R HA 0.472 4.812 4.340 -0.000 0.000 0.332 227 R C -1.029 174.992 176.300 -0.464 0.000 0.974 227 R CA -0.722 54.660 56.100 -1.196 0.000 0.837 227 R CB 0.929 30.310 30.300 -1.531 0.000 1.145 227 R HN 0.569 nan 8.270 nan 0.000 0.467 228 M N 3.275 122.673 119.600 -0.337 0.000 2.143 228 M HA 0.066 4.546 4.480 -0.000 0.000 0.348 228 M C -0.207 176.115 176.300 0.036 0.000 1.375 228 M CA -0.205 55.068 55.300 -0.044 0.000 1.124 228 M CB 0.653 33.267 32.600 0.023 0.000 1.669 228 M HN 0.474 nan 8.290 nan 0.000 0.469 229 D N 2.849 123.315 120.400 0.110 0.000 2.345 229 D HA 0.423 5.063 4.640 -0.000 0.000 0.247 229 D C 0.331 176.710 176.300 0.132 0.000 1.108 229 D CA 0.377 54.477 54.000 0.166 0.000 0.894 229 D CB 0.820 41.769 40.800 0.248 0.000 1.203 229 D HN 0.824 nan 8.370 nan 0.000 0.430 230 A N 2.599 125.514 122.820 0.158 0.000 2.511 230 A HA -0.173 4.147 4.320 -0.000 0.000 0.297 230 A C 1.522 179.149 177.584 0.070 0.000 1.476 230 A CA 0.967 53.116 52.037 0.187 0.000 0.757 230 A CB -2.221 16.934 19.000 0.259 0.000 1.072 230 A HN 1.046 nan 8.150 nan 0.000 0.413 231 V N -1.164 118.741 119.914 -0.015 0.000 2.720 231 V HA -0.232 3.888 4.120 -0.000 0.000 0.256 231 V C 2.041 177.887 176.094 -0.414 0.000 1.082 231 V CA 2.284 64.515 62.300 -0.115 0.000 1.101 231 V CB -0.777 31.034 31.823 -0.020 0.000 0.693 231 V HN 0.939 nan 8.190 nan 0.000 0.479 232 K N -0.799 119.150 120.400 -0.751 0.000 2.525 232 K HA -0.010 4.310 4.320 -0.000 0.000 0.192 232 K C 1.370 177.432 176.600 -0.897 0.000 1.029 232 K CA 1.043 56.559 56.287 -1.284 0.000 1.029 232 K CB -0.383 30.862 32.500 -2.092 0.000 0.814 232 K HN 0.603 nan 8.250 nan 0.000 0.503 233 H N 0.277 119.171 119.070 -0.294 0.000 2.594 233 H HA 0.331 4.887 4.556 -0.000 0.000 0.279 233 H C 0.036 175.246 175.328 -0.197 0.000 1.042 233 H CA 0.038 55.952 56.048 -0.223 0.000 1.177 233 H CB 0.227 29.904 29.762 -0.142 0.000 1.524 233 H HN 0.174 nan 8.280 nan 0.000 0.537 234 M N 1.025 120.565 119.600 -0.099 0.000 2.591 234 M HA 0.362 4.842 4.480 -0.000 0.000 0.306 234 M C -2.613 173.628 176.300 -0.099 0.000 1.190 234 M CA -2.086 53.162 55.300 -0.087 0.000 0.889 234 M CB 2.591 35.168 32.600 -0.037 0.000 1.728 234 M HN -0.235 nan 8.290 nan 0.000 0.458 235 P HA 0.003 nan 4.420 nan 0.000 0.264 235 P C -0.110 177.321 177.300 0.219 0.000 1.193 235 P CA 0.099 63.145 63.100 -0.090 0.000 0.763 235 P CB 0.115 31.864 31.700 0.081 0.000 0.810 236 F N 2.257 122.331 119.950 0.207 0.000 2.134 236 F HA -0.046 4.481 4.527 -0.000 0.000 0.299 236 F C 2.547 178.503 175.800 0.261 0.000 1.097 236 F CA 1.533 59.765 58.000 0.387 0.000 1.264 236 F CB -2.212 37.084 39.000 0.494 0.000 1.001 236 F HN 0.364 nan 8.300 nan 0.000 0.479 237 G N -1.153 107.820 108.800 0.288 0.000 2.418 237 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.217 237 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.217 237 G C 1.587 176.622 174.900 0.226 0.000 1.158 237 G CA 0.644 45.866 45.100 0.204 0.000 0.771 237 G HN 0.498 nan 8.290 nan 0.000 0.545 238 W N 1.230 122.598 121.300 0.113 0.000 2.388 238 W HA -0.009 4.651 4.660 -0.000 0.000 0.294 238 W C 2.771 179.367 176.519 0.128 0.000 1.212 238 W CA 1.469 58.876 57.345 0.102 0.000 1.271 238 W CB -0.002 29.484 29.460 0.043 0.000 1.126 238 W HN 0.272 nan 8.180 nan 0.000 0.535 239 Q N 0.366 120.288 119.800 0.204 0.000 2.084 239 Q HA -0.263 4.077 4.340 -0.000 0.000 0.202 239 Q C 2.204 178.193 176.000 -0.018 0.000 0.978 239 Q CA 1.919 57.764 55.803 0.069 0.000 0.844 239 Q CB -0.459 28.522 28.738 0.404 0.000 0.898 239 Q HN 0.335 nan 8.270 nan 0.000 0.426 240 K N 0.787 121.200 120.400 0.021 0.000 2.032 240 K HA -0.189 4.131 4.320 -0.000 0.000 0.209 240 K C 2.336 178.881 176.600 -0.091 0.000 1.048 240 K CA 1.704 57.968 56.287 -0.039 0.000 0.927 240 K CB -0.184 32.315 32.500 -0.001 0.000 0.712 240 K HN 0.191 nan 8.250 nan 0.000 0.441 241 S N -0.104 115.523 115.700 -0.122 0.000 2.419 241 S HA -0.196 4.274 4.470 -0.000 0.000 0.235 241 S C 1.884 176.324 174.600 -0.266 0.000 1.019 241 S CA 1.052 59.153 58.200 -0.164 0.000 0.982 241 S CB -0.592 62.526 63.200 -0.137 0.000 0.789 241 S HN 0.464 nan 8.310 nan 0.000 0.490 242 F N 1.565 121.164 119.950 -0.585 0.000 2.163 242 F HA 0.142 4.669 4.527 -0.000 0.000 0.297 242 F C 2.299 177.913 175.800 -0.310 0.000 1.094 242 F CA 1.236 58.874 58.000 -0.603 0.000 1.290 242 F CB -0.215 38.185 39.000 -0.999 0.000 1.017 242 F HN 0.120 nan 8.300 nan 0.000 0.483 243 M N 0.472 120.005 119.600 -0.112 0.000 2.159 243 M HA -0.103 4.377 4.480 -0.000 0.000 0.263 243 M C 2.506 178.701 176.300 -0.176 0.000 1.063 243 M CA 1.527 56.754 55.300 -0.122 0.000 1.110 243 M CB -1.896 30.667 32.600 -0.062 0.000 1.374 243 M HN 0.316 nan 8.290 nan 0.000 0.411 244 A N -0.093 122.631 122.820 -0.161 0.000 1.969 244 A HA 0.038 4.358 4.320 -0.000 0.000 0.218 244 A C 2.405 179.901 177.584 -0.146 0.000 1.169 244 A CA 1.840 53.801 52.037 -0.125 0.000 0.635 244 A CB -0.771 18.172 19.000 -0.095 0.000 0.810 244 A HN 0.468 nan 8.150 nan 0.000 0.445 245 A N -0.549 122.127 122.820 -0.241 0.000 1.898 245 A HA 0.028 4.348 4.320 -0.000 0.000 0.216 245 A C 2.228 179.679 177.584 -0.220 0.000 1.181 245 A CA 1.760 53.642 52.037 -0.257 0.000 0.620 245 A CB -0.807 17.966 19.000 -0.378 0.000 0.819 245 A HN 0.345 nan 8.150 nan 0.000 0.442 246 V N 0.841 120.569 119.914 -0.309 0.000 2.270 246 V HA -0.231 3.889 4.120 -0.000 0.000 0.245 246 V C 2.301 178.370 176.094 -0.041 0.000 1.043 246 V CA 2.134 64.326 62.300 -0.181 0.000 1.014 246 V CB -1.018 30.655 31.823 -0.250 0.000 0.645 246 V HN 0.533 nan 8.190 nan 0.000 0.447 247 N N 1.123 119.785 118.700 -0.062 0.000 2.104 247 N HA -0.136 4.604 4.740 -0.000 0.000 0.190 247 N C 1.429 176.944 175.510 0.009 0.000 1.024 247 N CA 1.369 54.410 53.050 -0.016 0.000 0.853 247 N CB -0.611 37.863 38.487 -0.022 0.000 1.008 247 N HN 0.443 nan 8.380 nan 0.000 0.424 248 N N -0.482 118.222 118.700 0.007 0.000 2.515 248 N HA -0.066 4.674 4.740 -0.000 0.000 0.191 248 N C 0.668 176.234 175.510 0.093 0.000 1.182 248 N CA 0.212 53.280 53.050 0.030 0.000 0.879 248 N CB 0.149 38.642 38.487 0.010 0.000 0.984 248 N HN 0.405 nan 8.380 nan 0.000 0.453 249 Y N 0.501 120.764 120.300 -0.061 0.000 3.059 249 Y HA 0.350 4.900 4.550 -0.000 0.000 0.212 249 Y C -0.408 175.472 175.900 -0.035 0.000 0.947 249 Y CA 0.432 58.500 58.100 -0.054 0.000 1.571 249 Y CB 0.726 39.138 38.460 -0.080 0.000 1.432 249 Y HN -0.315 nan 8.280 nan 0.000 0.450 250 K N 2.095 122.392 120.400 -0.173 0.000 2.803 250 K HA 0.308 4.628 4.320 -0.000 0.000 0.229 250 K C -2.928 173.650 176.600 -0.037 0.000 1.084 250 K CA -2.097 54.063 56.287 -0.211 0.000 1.063 250 K CB 1.703 34.017 32.500 -0.309 0.000 1.254 250 K HN 0.019 nan 8.250 nan 0.000 0.551 251 P HA -0.017 nan 4.420 nan 0.000 0.265 251 P C -0.554 176.793 177.300 0.079 0.000 1.193 251 P CA -0.269 62.854 63.100 0.039 0.000 0.765 251 P CB 0.786 32.522 31.700 0.059 0.000 0.823 252 V N 0.056 120.035 119.914 0.108 0.000 3.048 252 V HA 0.470 4.590 4.120 -0.000 0.000 0.303 252 V C -0.683 175.539 176.094 0.214 0.000 1.214 252 V CA -1.314 61.096 62.300 0.183 0.000 0.984 252 V CB 1.628 33.547 31.823 0.159 0.000 1.054 252 V HN 0.294 nan 8.190 nan 0.000 0.430 253 F N 2.791 122.845 119.950 0.174 0.000 2.590 253 F HA 0.530 5.057 4.527 -0.000 0.000 0.389 253 F C 0.548 176.359 175.800 0.018 0.000 1.049 253 F CA 1.099 59.166 58.000 0.111 0.000 1.199 253 F CB 0.216 39.249 39.000 0.055 0.000 1.058 253 F HN 0.787 nan 8.300 nan 0.000 0.556 254 T N 8.275 122.514 114.554 -0.525 0.000 2.848 254 T HA 0.576 4.926 4.350 -0.000 0.000 0.285 254 T C -1.159 173.248 174.700 -0.488 0.000 0.995 254 T CA -0.324 61.514 62.100 -0.436 0.000 0.970 254 T CB 0.835 69.584 68.868 -0.198 0.000 0.976 254 T HN 0.387 nan 8.240 nan 0.000 0.441 255 F N -0.143 119.514 119.950 -0.489 0.000 2.578 255 F HA 0.903 5.430 4.527 -0.000 0.000 0.311 255 F C -0.043 175.680 175.800 -0.127 0.000 1.094 255 F CA -1.341 56.465 58.000 -0.322 0.000 0.923 255 F CB 1.077 39.871 39.000 -0.343 0.000 1.230 255 F HN 0.705 nan 8.300 nan 0.000 0.450 256 G N 0.704 109.566 108.800 0.103 0.000 2.568 256 G HA2 0.480 4.440 3.960 -0.000 0.000 0.313 256 G HA3 0.480 4.440 3.960 -0.000 0.000 0.313 256 G C -1.841 173.214 174.900 0.259 0.000 1.227 256 G CA -0.845 44.326 45.100 0.119 0.000 0.979 256 G HN 0.866 nan 8.290 nan 0.000 0.486 257 E N 0.492 120.835 120.200 0.238 0.000 2.081 257 E HA 0.132 4.482 4.350 -0.000 0.000 0.281 257 E C -1.322 175.449 176.600 0.286 0.000 0.986 257 E CA -0.763 55.844 56.400 0.345 0.000 0.796 257 E CB 0.954 30.861 29.700 0.345 0.000 1.085 257 E HN 0.453 nan 8.360 nan 0.000 0.398 258 W N 7.971 129.341 121.300 0.117 0.000 2.443 258 W HA 0.253 4.913 4.660 -0.000 0.000 0.303 258 W C -1.499 174.869 176.519 -0.252 0.000 0.991 258 W CA -1.533 55.785 57.345 -0.046 0.000 1.522 258 W CB 0.017 29.446 29.460 -0.051 0.000 1.315 258 W HN 0.463 nan 8.180 nan 0.000 0.419 259 F N 5.559 125.316 119.950 -0.322 0.000 2.590 259 F HA 0.109 4.636 4.527 -0.000 0.000 0.389 259 F C -0.149 175.431 175.800 -0.366 0.000 1.049 259 F CA 1.015 58.541 58.000 -0.790 0.000 1.199 259 F CB 0.445 39.137 39.000 -0.513 0.000 1.058 259 F HN 0.114 nan 8.300 nan 0.000 0.556 260 L N 5.419 126.349 121.223 -0.488 0.000 2.365 260 L HA 0.577 4.917 4.340 -0.000 0.000 0.273 260 L C 0.589 177.554 176.870 0.158 0.000 1.000 260 L CA -0.810 54.066 54.840 0.061 0.000 0.819 260 L CB 1.731 43.892 42.059 0.170 0.000 1.284 260 L HN 0.686 nan 8.230 nan 0.000 0.418 261 G N 1.349 110.286 108.800 0.229 0.000 2.537 261 G HA2 0.468 4.428 3.960 -0.000 0.000 0.297 261 G HA3 0.468 4.428 3.960 -0.000 0.000 0.297 261 G C -0.352 174.651 174.900 0.171 0.000 1.310 261 G CA -0.576 44.666 45.100 0.237 0.000 1.027 261 G HN 0.286 nan 8.290 nan 0.000 0.505 262 V N 1.863 121.863 119.914 0.144 0.000 2.540 262 V HA 0.027 4.147 4.120 -0.000 0.000 0.297 262 V C 0.894 177.038 176.094 0.083 0.000 1.024 262 V CA 0.226 62.588 62.300 0.103 0.000 1.105 262 V CB 0.631 32.502 31.823 0.081 0.000 0.938 262 V HN 0.907 nan 8.190 nan 0.000 0.482 263 N N 1.915 120.660 118.700 0.074 0.000 2.753 263 N HA -0.184 4.556 4.740 -0.000 0.000 0.251 263 N C 0.365 175.917 175.510 0.070 0.000 1.097 263 N CA 1.348 54.435 53.050 0.062 0.000 0.786 263 N CB -0.410 38.104 38.487 0.045 0.000 1.137 263 N HN 0.941 nan 8.380 nan 0.000 0.566 264 E N 0.937 121.190 120.200 0.088 0.000 2.167 264 E HA 0.371 4.721 4.350 -0.000 0.000 0.284 264 E C -0.802 175.846 176.600 0.081 0.000 1.016 264 E CA -0.352 56.099 56.400 0.086 0.000 0.817 264 E CB 0.959 30.722 29.700 0.105 0.000 1.080 264 E HN -0.019 nan 8.360 nan 0.000 0.397 265 V N 3.911 123.857 119.914 0.053 0.000 2.380 265 V HA 0.197 4.317 4.120 -0.000 0.000 0.286 265 V C -0.169 175.883 176.094 -0.069 0.000 1.015 265 V CA -0.717 61.600 62.300 0.029 0.000 0.834 265 V CB 1.433 33.305 31.823 0.082 0.000 1.009 265 V HN 0.560 nan 8.190 nan 0.000 0.428 266 S N 6.368 121.929 115.700 -0.231 0.000 2.442 266 S HA 0.547 5.017 4.470 -0.000 0.000 0.297 266 S C -1.604 172.601 174.600 -0.659 0.000 1.131 266 S CA -1.531 56.482 58.200 -0.312 0.000 1.092 266 S CB 1.857 64.918 63.200 -0.231 0.000 0.998 266 S HN 0.539 nan 8.310 nan 0.000 0.478 267 P HA 0.078 nan 4.420 nan 0.000 0.227 267 P C 0.797 177.966 177.300 -0.218 0.000 1.161 267 P CA 0.604 63.553 63.100 -0.253 0.000 0.788 267 P CB 0.235 31.917 31.700 -0.030 0.000 0.822 268 E N -0.252 119.829 120.200 -0.197 0.000 2.107 268 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 268 E C 1.975 178.262 176.600 -0.521 0.000 0.982 268 E CA 0.855 57.183 56.400 -0.119 0.000 0.809 268 E CB -0.381 29.423 29.700 0.173 0.000 0.756 268 E HN 0.219 nan 8.360 nan 0.000 0.459 269 N N -0.239 117.904 118.700 -0.928 0.000 2.084 269 N HA -0.192 4.548 4.740 -0.000 0.000 0.190 269 N C 1.630 176.867 175.510 -0.455 0.000 1.030 269 N CA 1.488 53.790 53.050 -1.247 0.000 0.849 269 N CB 0.008 37.811 38.487 -1.140 0.000 1.012 269 N HN 0.256 nan 8.380 nan 0.000 0.423 270 H N -0.459 118.439 119.070 -0.288 0.000 2.321 270 H HA -0.062 4.494 4.556 -0.000 0.000 0.300 270 H C 2.027 177.294 175.328 -0.101 0.000 1.087 270 H CA 1.154 57.059 56.048 -0.238 0.000 1.319 270 H CB 0.011 29.559 29.762 -0.356 0.000 1.379 270 H HN 0.184 nan 8.280 nan 0.000 0.501 271 K N 0.592 121.004 120.400 0.020 0.000 2.097 271 K HA -0.176 4.144 4.320 -0.000 0.000 0.206 271 K C 1.954 178.579 176.600 0.042 0.000 1.049 271 K CA 1.193 57.503 56.287 0.039 0.000 0.933 271 K CB -0.144 32.394 32.500 0.063 0.000 0.717 271 K HN 0.172 nan 8.250 nan 0.000 0.442 272 F N 0.980 120.832 119.950 -0.163 0.000 2.102 272 F HA -0.210 4.317 4.527 -0.000 0.000 0.298 272 F C 2.054 177.833 175.800 -0.034 0.000 1.105 272 F CA 1.694 59.595 58.000 -0.164 0.000 1.239 272 F CB -0.265 38.551 39.000 -0.307 0.000 0.991 272 F HN 0.077 nan 8.300 nan 0.000 0.474 273 A N 0.109 123.005 122.820 0.127 0.000 1.969 273 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 273 A C 1.831 179.445 177.584 0.051 0.000 1.169 273 A CA 1.862 53.973 52.037 0.123 0.000 0.635 273 A CB -0.753 18.442 19.000 0.324 0.000 0.810 273 A HN 0.501 nan 8.150 nan 0.000 0.445 274 N N -0.095 118.640 118.700 0.058 0.000 2.416 274 N HA -0.030 4.710 4.740 -0.000 0.000 0.177 274 N C 1.028 176.521 175.510 -0.029 0.000 1.036 274 N CA 1.342 54.410 53.050 0.031 0.000 0.901 274 N CB 0.010 38.519 38.487 0.037 0.000 0.976 274 N HN 0.750 nan 8.380 nan 0.000 0.444 275 E N -1.156 118.996 120.200 -0.080 0.000 2.571 275 E HA 0.111 4.461 4.350 -0.000 0.000 0.222 275 E C 1.024 177.524 176.600 -0.166 0.000 0.904 275 E CA 0.101 56.446 56.400 -0.092 0.000 1.157 275 E CB 0.248 29.928 29.700 -0.033 0.000 1.158 275 E HN 0.194 nan 8.360 nan 0.000 0.540 276 S N 0.632 116.133 115.700 -0.332 0.000 2.461 276 S HA 0.098 4.568 4.470 -0.000 0.000 0.228 276 S C 1.776 176.202 174.600 -0.290 0.000 1.005 276 S CA 0.859 58.782 58.200 -0.462 0.000 0.942 276 S CB 0.036 62.505 63.200 -1.218 0.000 0.776 276 S HN 0.388 nan 8.310 nan 0.000 0.514 277 G N 1.161 109.827 108.800 -0.223 0.000 2.144 277 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.218 277 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.218 277 G C -0.173 174.650 174.900 -0.128 0.000 0.988 277 G CA 0.207 45.218 45.100 -0.149 0.000 0.659 277 G HN 1.061 nan 8.290 nan 0.000 0.522 278 M N -0.655 118.845 119.600 -0.165 0.000 2.575 278 M HA 0.814 5.294 4.480 -0.000 0.000 0.284 278 M C 0.120 176.377 176.300 -0.072 0.000 1.253 278 M CA -0.281 54.947 55.300 -0.121 0.000 0.861 278 M CB 1.869 34.421 32.600 -0.080 0.000 1.733 278 M HN 0.682 nan 8.290 nan 0.000 0.462 279 S N 1.647 117.317 115.700 -0.050 0.000 2.719 279 S HA 0.894 5.364 4.470 -0.000 0.000 0.285 279 S C -0.458 174.224 174.600 0.136 0.000 1.137 279 S CA -0.817 57.402 58.200 0.032 0.000 1.012 279 S CB 1.090 64.306 63.200 0.027 0.000 1.134 279 S HN 0.763 nan 8.310 nan 0.000 0.544 280 L N -0.374 120.936 121.223 0.144 0.000 2.283 280 L HA 0.533 4.873 4.340 -0.000 0.000 0.259 280 L C -0.871 176.132 176.870 0.222 0.000 1.027 280 L CA -1.082 53.908 54.840 0.249 0.000 0.828 280 L CB 1.458 43.690 42.059 0.288 0.000 1.380 280 L HN 0.565 nan 8.230 nan 0.000 0.425 281 L N 1.234 122.667 121.223 0.350 0.000 2.360 281 L HA 0.119 4.459 4.340 -0.000 0.000 0.276 281 L C -0.006 177.080 176.870 0.360 0.000 1.121 281 L CA -0.041 54.997 54.840 0.331 0.000 0.845 281 L CB 0.374 42.654 42.059 0.368 0.000 1.143 281 L HN 0.469 nan 8.230 nan 0.000 0.452 282 D N 3.210 123.738 120.400 0.214 0.000 2.455 282 D HA -0.000 4.640 4.640 -0.000 0.000 0.234 282 D C 0.741 177.075 176.300 0.055 0.000 1.224 282 D CA 0.301 54.367 54.000 0.110 0.000 0.999 282 D CB 0.292 41.059 40.800 -0.055 0.000 1.072 282 D HN 0.287 nan 8.370 nan 0.000 0.514 283 F N 1.409 121.471 119.950 0.186 0.000 2.367 283 F HA 0.050 4.576 4.527 -0.000 0.000 0.298 283 F C 2.524 178.356 175.800 0.053 0.000 1.094 283 F CA 0.302 58.359 58.000 0.096 0.000 1.409 283 F CB 0.163 39.212 39.000 0.083 0.000 1.064 283 F HN 0.259 nan 8.300 nan 0.000 0.528 284 R N -0.565 120.104 120.500 0.282 0.000 2.092 284 R HA -0.179 4.161 4.340 -0.000 0.000 0.231 284 R C 2.247 178.645 176.300 0.163 0.000 1.119 284 R CA 1.406 57.642 56.100 0.227 0.000 0.970 284 R CB -0.666 29.807 30.300 0.288 0.000 0.864 284 R HN 0.304 nan 8.270 nan 0.000 0.440 285 F N 0.896 120.845 119.950 -0.002 0.000 2.060 285 F HA -0.111 4.416 4.527 -0.000 0.000 0.295 285 F C 2.224 177.949 175.800 -0.125 0.000 1.120 285 F CA 1.527 59.502 58.000 -0.041 0.000 1.205 285 F CB -0.565 38.387 39.000 -0.079 0.000 0.986 285 F HN 0.017 nan 8.300 nan 0.000 0.470 286 A N 0.203 123.002 122.820 -0.036 0.000 1.883 286 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 286 A C 2.136 179.652 177.584 -0.113 0.000 1.186 286 A CA 1.829 53.683 52.037 -0.304 0.000 0.624 286 A CB -0.866 17.395 19.000 -1.232 0.000 0.822 286 A HN 0.545 nan 8.150 nan 0.000 0.444 287 Q N -0.534 119.238 119.800 -0.046 0.000 2.084 287 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 287 Q C 2.062 178.070 176.000 0.012 0.000 0.978 287 Q CA 1.876 57.700 55.803 0.036 0.000 0.844 287 Q CB -0.391 28.404 28.738 0.096 0.000 0.898 287 Q HN 0.647 nan 8.270 nan 0.000 0.426 288 K N 0.741 121.123 120.400 -0.031 0.000 2.057 288 K HA -0.056 4.264 4.320 -0.000 0.000 0.206 288 K C 1.978 178.519 176.600 -0.097 0.000 1.050 288 K CA 0.758 57.002 56.287 -0.072 0.000 0.935 288 K CB -0.347 32.090 32.500 -0.104 0.000 0.715 288 K HN -0.014 nan 8.250 nan 0.000 0.439 289 V N 1.124 120.974 119.914 -0.107 0.000 2.407 289 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 289 V C 2.244 178.495 176.094 0.261 0.000 1.055 289 V CA 2.055 64.381 62.300 0.043 0.000 1.049 289 V CB -0.440 31.391 31.823 0.012 0.000 0.662 289 V HN 0.316 nan 8.190 nan 0.000 0.455 290 R N -0.599 120.020 120.500 0.199 0.000 2.115 290 R HA -0.120 4.220 4.340 -0.000 0.000 0.226 290 R C 2.377 178.703 176.300 0.044 0.000 1.100 290 R CA 1.153 57.358 56.100 0.176 0.000 0.980 290 R CB -0.260 30.104 30.300 0.106 0.000 0.875 290 R HN 0.585 nan 8.270 nan 0.000 0.445 291 Q N 0.034 119.839 119.800 0.009 0.000 2.079 291 Q HA -0.100 4.240 4.340 -0.000 0.000 0.200 291 Q C 2.134 178.088 176.000 -0.077 0.000 0.974 291 Q CA 1.413 57.196 55.803 -0.033 0.000 0.840 291 Q CB 0.170 28.885 28.738 -0.038 0.000 0.898 291 Q HN 0.175 nan 8.270 nan 0.000 0.430 292 V N -0.553 119.277 119.914 -0.139 0.000 2.407 292 V HA -0.147 3.973 4.120 -0.000 0.000 0.245 292 V C 1.438 177.303 176.094 -0.382 0.000 1.041 292 V CA 1.548 63.646 62.300 -0.335 0.000 1.040 292 V CB -0.263 31.213 31.823 -0.578 0.000 0.671 292 V HN 0.244 nan 8.190 nan 0.000 0.455 293 F N -0.827 119.129 119.950 0.009 0.000 2.622 293 F HA 0.269 4.796 4.527 -0.000 0.000 0.288 293 F C 2.316 178.195 175.800 0.132 0.000 1.120 293 F CA 0.525 58.592 58.000 0.111 0.000 1.423 293 F CB -0.023 39.109 39.000 0.220 0.000 1.127 293 F HN -0.120 nan 8.300 nan 0.000 0.588 294 R N 0.370 120.961 120.500 0.152 0.000 2.038 294 R HA 0.018 4.358 4.340 -0.000 0.000 0.214 294 R C 1.215 177.448 176.300 -0.112 0.000 1.249 294 R CA 1.170 57.163 56.100 -0.177 0.000 1.025 294 R CB -0.089 29.820 30.300 -0.652 0.000 0.911 294 R HN 0.036 nan 8.270 nan 0.000 0.456 295 D N 0.427 120.770 120.400 -0.094 0.000 2.348 295 D HA 0.004 4.644 4.640 -0.000 0.000 0.211 295 D C -0.491 175.783 176.300 -0.044 0.000 0.998 295 D CA 0.267 54.227 54.000 -0.067 0.000 0.873 295 D CB -0.096 40.669 40.800 -0.059 0.000 0.925 295 D HN 0.293 nan 8.370 nan 0.000 0.524 296 N N 0.343 119.016 118.700 -0.045 0.000 2.696 296 N HA -0.169 4.571 4.740 -0.000 0.000 0.256 296 N C 0.390 175.875 175.510 -0.042 0.000 1.031 296 N CA 0.912 53.933 53.050 -0.050 0.000 0.730 296 N CB -1.704 36.762 38.487 -0.034 0.000 0.894 296 N HN 0.279 nan 8.380 nan 0.000 0.544 297 T N -5.310 109.218 114.554 -0.043 0.000 3.054 297 T HA 0.210 4.560 4.350 -0.000 0.000 0.255 297 T C 0.101 174.782 174.700 -0.032 0.000 1.035 297 T CA 0.004 62.086 62.100 -0.031 0.000 0.941 297 T CB 0.797 69.652 68.868 -0.021 0.000 1.026 297 T HN 0.286 nan 8.240 nan 0.000 0.533 298 D N 0.981 121.350 120.400 -0.051 0.000 2.599 298 D HA 0.406 5.046 4.640 -0.000 0.000 0.252 298 D C -1.214 175.040 176.300 -0.077 0.000 1.232 298 D CA -0.523 53.447 54.000 -0.050 0.000 0.819 298 D CB 2.076 42.847 40.800 -0.050 0.000 1.401 298 D HN 0.270 nan 8.370 nan 0.000 0.429 299 N N -0.036 118.637 118.700 -0.044 0.000 2.879 299 N HA 0.244 4.984 4.740 -0.000 0.000 0.329 299 N C 0.919 176.368 175.510 -0.102 0.000 1.337 299 N CA -0.440 52.580 53.050 -0.050 0.000 0.844 299 N CB 0.197 38.721 38.487 0.062 0.000 1.236 299 N HN 0.207 nan 8.380 nan 0.000 0.601 300 M N -0.966 118.554 119.600 -0.132 0.000 2.460 300 M HA 0.005 4.485 4.480 -0.000 0.000 0.263 300 M C 0.855 177.007 176.300 -0.247 0.000 1.071 300 M CA 1.171 56.325 55.300 -0.243 0.000 1.096 300 M CB -1.178 31.258 32.600 -0.274 0.000 1.408 300 M HN 0.508 nan 8.290 nan 0.000 0.463 301 Y N -0.237 120.025 120.300 -0.064 0.000 2.457 301 Y HA 0.019 4.569 4.550 -0.000 0.000 0.292 301 Y C 2.532 178.405 175.900 -0.045 0.000 1.125 301 Y CA 1.124 59.198 58.100 -0.043 0.000 1.254 301 Y CB -0.794 37.643 38.460 -0.040 0.000 1.012 301 Y HN 0.283 nan 8.280 nan 0.000 0.555 302 G N -0.586 108.252 108.800 0.063 0.000 2.426 302 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.214 302 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.214 302 G C 1.523 176.400 174.900 -0.038 0.000 1.156 302 G CA 0.430 45.536 45.100 0.010 0.000 0.802 302 G HN 0.267 nan 8.290 nan 0.000 0.534 303 L N 0.938 122.100 121.223 -0.102 0.000 2.046 303 L HA 0.085 4.425 4.340 -0.000 0.000 0.208 303 L C 2.689 179.525 176.870 -0.057 0.000 1.077 303 L CA 2.223 56.979 54.840 -0.140 0.000 0.747 303 L CB -0.409 41.489 42.059 -0.268 0.000 0.896 303 L HN 0.274 nan 8.230 nan 0.000 0.432 304 K N -0.788 119.585 120.400 -0.044 0.000 2.057 304 K HA -0.149 4.171 4.320 -0.000 0.000 0.207 304 K C 1.964 178.579 176.600 0.025 0.000 1.049 304 K CA 1.321 57.606 56.287 -0.003 0.000 0.931 304 K CB -0.226 32.262 32.500 -0.021 0.000 0.714 304 K HN 0.354 nan 8.250 nan 0.000 0.440 305 A N 1.657 124.495 122.820 0.031 0.000 1.972 305 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 305 A C 2.139 179.746 177.584 0.037 0.000 1.169 305 A CA 1.497 53.557 52.037 0.039 0.000 0.635 305 A CB -0.549 18.478 19.000 0.044 0.000 0.810 305 A HN 0.493 nan 8.150 nan 0.000 0.446 306 M N -0.287 119.332 119.600 0.031 0.000 2.132 306 M HA -0.039 4.441 4.480 -0.000 0.000 0.263 306 M C 1.896 178.243 176.300 0.079 0.000 1.065 306 M CA 1.588 56.917 55.300 0.049 0.000 1.122 306 M CB -0.753 31.857 32.600 0.017 0.000 1.365 306 M HN 0.430 nan 8.290 nan 0.000 0.411 307 L N 0.107 121.371 121.223 0.068 0.000 2.027 307 L HA -0.208 4.132 4.340 -0.000 0.000 0.206 307 L C 2.225 179.141 176.870 0.076 0.000 1.074 307 L CA 1.478 56.370 54.840 0.086 0.000 0.745 307 L CB -0.642 41.452 42.059 0.059 0.000 0.898 307 L HN 0.341 nan 8.230 nan 0.000 0.433 308 E N -0.310 119.924 120.200 0.057 0.000 2.285 308 E HA -0.081 4.269 4.350 -0.000 0.000 0.194 308 E C 2.160 178.778 176.600 0.031 0.000 0.997 308 E CA 0.757 57.185 56.400 0.046 0.000 0.845 308 E CB -0.131 29.594 29.700 0.042 0.000 0.782 308 E HN 0.544 nan 8.360 nan 0.000 0.491 309 G N 1.629 110.447 108.800 0.030 0.000 2.408 309 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.213 309 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.213 309 G C 1.791 176.672 174.900 -0.032 0.000 1.177 309 G CA 0.825 45.923 45.100 -0.003 0.000 0.802 309 G HN 0.355 nan 8.290 nan 0.000 0.533 310 S N 1.493 117.222 115.700 0.049 0.000 2.382 310 S HA 0.056 4.526 4.470 -0.000 0.000 0.228 310 S C 2.564 177.251 174.600 0.146 0.000 1.027 310 S CA 1.521 59.803 58.200 0.136 0.000 0.991 310 S CB -0.538 62.856 63.200 0.323 0.000 0.823 310 S HN 0.572 nan 8.310 nan 0.000 0.469 311 A N 1.406 124.287 122.820 0.102 0.000 2.070 311 A HA 0.398 4.718 4.320 -0.000 0.000 0.220 311 A C 2.306 179.907 177.584 0.029 0.000 1.159 311 A CA 1.492 53.580 52.037 0.084 0.000 0.656 311 A CB -0.979 18.063 19.000 0.069 0.000 0.800 311 A HN 0.886 nan 8.150 nan 0.000 0.453 312 A N -1.155 121.650 122.820 -0.025 0.000 2.115 312 A HA 0.126 4.446 4.320 -0.000 0.000 0.211 312 A C 1.490 178.986 177.584 -0.147 0.000 1.169 312 A CA 1.008 53.007 52.037 -0.064 0.000 0.787 312 A CB 0.045 19.012 19.000 -0.055 0.000 0.858 312 A HN 0.350 nan 8.150 nan 0.000 0.474 313 D N -1.488 118.741 120.400 -0.283 0.000 2.301 313 D HA 0.095 4.735 4.640 -0.000 0.000 0.206 313 D C -0.580 175.371 176.300 -0.581 0.000 0.979 313 D CA 0.711 54.362 54.000 -0.582 0.000 0.874 313 D CB 0.046 40.152 40.800 -1.157 0.000 0.968 313 D HN 0.440 nan 8.370 nan 0.000 0.510 314 Y N 0.338 120.551 120.300 -0.145 0.000 2.335 314 Y HA 0.451 5.001 4.550 -0.000 0.000 0.339 314 Y C 1.208 177.084 175.900 -0.040 0.000 0.987 314 Y CA -0.857 57.207 58.100 -0.060 0.000 1.140 314 Y CB 1.712 40.164 38.460 -0.013 0.000 1.173 314 Y HN -0.188 nan 8.280 nan 0.000 0.486 315 A N 2.677 125.565 122.820 0.113 0.000 1.972 315 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 315 A C 0.713 178.317 177.584 0.033 0.000 1.169 315 A CA 1.254 53.313 52.037 0.037 0.000 0.635 315 A CB -0.207 18.804 19.000 0.018 0.000 0.810 315 A HN 0.783 nan 8.150 nan 0.000 0.446 316 Q N -1.110 118.753 119.800 0.106 0.000 2.965 316 Q HA 0.400 4.740 4.340 -0.000 0.000 0.288 316 Q C 0.414 176.491 176.000 0.127 0.000 0.974 316 Q CA -0.128 55.741 55.803 0.109 0.000 0.849 316 Q CB 1.152 29.979 28.738 0.149 0.000 1.280 316 Q HN 0.126 nan 8.270 nan 0.000 0.441 317 V N 1.227 121.214 119.914 0.123 0.000 2.469 317 V HA -0.247 3.873 4.120 -0.000 0.000 0.251 317 V C 0.915 177.032 176.094 0.039 0.000 1.064 317 V CA 2.131 64.477 62.300 0.077 0.000 1.066 317 V CB 0.149 32.045 31.823 0.122 0.000 0.667 317 V HN 0.718 nan 8.190 nan 0.000 0.461 318 D N -0.397 120.071 120.400 0.113 0.000 2.392 318 D HA -0.098 4.542 4.640 -0.000 0.000 0.228 318 D C 1.087 177.481 176.300 0.157 0.000 1.003 318 D CA 0.821 54.899 54.000 0.130 0.000 0.917 318 D CB 0.048 40.988 40.800 0.234 0.000 0.890 318 D HN 0.525 nan 8.370 nan 0.000 0.532 319 D N 0.242 120.753 120.400 0.186 0.000 2.389 319 D HA -0.013 4.627 4.640 -0.000 0.000 0.206 319 D C 0.583 176.993 176.300 0.183 0.000 1.055 319 D CA 0.235 54.415 54.000 0.299 0.000 0.856 319 D CB 0.446 41.476 40.800 0.384 0.000 0.957 319 D HN 0.072 nan 8.370 nan 0.000 0.509 320 Q N 0.878 120.669 119.800 -0.016 0.000 2.313 320 Q HA 0.152 4.492 4.340 -0.000 0.000 0.266 320 Q C -0.020 175.903 176.000 -0.129 0.000 0.989 320 Q CA -0.087 55.642 55.803 -0.124 0.000 0.890 320 Q CB 1.406 29.954 28.738 -0.318 0.000 1.200 320 Q HN -0.093 nan 8.270 nan 0.000 0.396 321 V N 3.649 123.481 119.914 -0.137 0.000 2.389 321 V HA 0.166 4.286 4.120 -0.000 0.000 0.264 321 V C 0.734 176.777 176.094 -0.085 0.000 1.049 321 V CA -0.439 61.735 62.300 -0.211 0.000 0.932 321 V CB 0.367 31.878 31.823 -0.520 0.000 1.011 321 V HN 0.863 nan 8.190 nan 0.000 0.475 322 T N 3.054 117.484 114.554 -0.206 0.000 2.899 322 T HA 0.820 5.170 4.350 -0.000 0.000 0.284 322 T C -0.621 174.095 174.700 0.027 0.000 1.004 322 T CA -0.441 61.459 62.100 -0.333 0.000 1.043 322 T CB 1.470 69.746 68.868 -0.986 0.000 1.013 322 T HN 0.676 nan 8.240 nan 0.000 0.518 323 F N -0.446 119.419 119.950 -0.141 0.000 2.773 323 F HA 0.571 5.098 4.527 -0.000 0.000 0.314 323 F C 0.060 175.923 175.800 0.106 0.000 1.160 323 F CA -1.435 56.556 58.000 -0.015 0.000 0.920 323 F CB 0.676 39.665 39.000 -0.018 0.000 1.323 323 F HN 0.580 nan 8.300 nan 0.000 0.457 324 I N -1.655 119.024 120.570 0.182 0.000 4.139 324 I HA 0.446 4.616 4.170 -0.000 0.000 0.320 324 I C -0.752 175.564 176.117 0.332 0.000 1.290 324 I CA 0.222 61.608 61.300 0.144 0.000 1.253 324 I CB 0.668 38.638 38.000 -0.051 0.000 1.122 324 I HN 0.652 nan 8.210 nan 0.000 0.421 325 D N 0.841 121.509 120.400 0.448 0.000 2.692 325 D HA 0.402 5.041 4.640 -0.000 0.000 0.290 325 D C -1.134 175.287 176.300 0.203 0.000 1.281 325 D CA -0.619 53.610 54.000 0.382 0.000 0.804 325 D CB 0.910 41.908 40.800 0.331 0.000 1.331 325 D HN 0.340 nan 8.370 nan 0.000 0.432 326 N N -2.730 115.914 118.700 -0.093 0.000 3.308 326 N HA 0.154 4.894 4.740 -0.000 0.000 0.276 326 N C 0.491 175.600 175.510 -0.669 0.000 1.533 326 N CA -0.537 52.189 53.050 -0.540 0.000 0.878 326 N CB -0.076 38.216 38.487 -0.326 0.000 1.566 326 N HN 0.538 nan 8.380 nan 0.000 0.546 327 H N -1.854 116.751 119.070 -0.774 0.000 2.567 327 H HA 0.160 4.716 4.556 -0.000 0.000 0.276 327 H C -0.719 174.563 175.328 -0.077 0.000 1.016 327 H CA 0.833 56.647 56.048 -0.390 0.000 1.186 327 H CB -0.295 29.401 29.762 -0.110 0.000 1.351 327 H HN 0.535 nan 8.280 nan 0.000 0.605 328 D N 0.212 120.403 120.400 -0.348 0.000 2.431 328 D HA 0.221 4.861 4.640 -0.000 0.000 0.213 328 D C 0.445 176.790 176.300 0.075 0.000 1.130 328 D CA 0.066 54.001 54.000 -0.108 0.000 0.834 328 D CB 0.755 41.541 40.800 -0.023 0.000 0.985 328 D HN 0.388 nan 8.370 nan 0.000 0.504 329 M N -0.131 119.504 119.600 0.058 0.000 2.719 329 M HA 0.344 4.824 4.480 -0.000 0.000 0.291 329 M C -0.287 176.064 176.300 0.085 0.000 1.264 329 M CA -0.929 54.445 55.300 0.123 0.000 0.811 329 M CB 2.202 34.916 32.600 0.191 0.000 1.756 329 M HN -0.329 nan 8.290 nan 0.000 0.464 330 E N 1.773 122.026 120.200 0.087 0.000 2.360 330 E HA 0.164 4.514 4.350 -0.000 0.000 0.269 330 E C -0.749 175.913 176.600 0.103 0.000 1.022 330 E CA -0.242 56.200 56.400 0.070 0.000 0.887 330 E CB 0.479 30.201 29.700 0.037 0.000 0.990 330 E HN 0.384 nan 8.360 nan 0.000 0.426 331 R N 2.182 122.754 120.500 0.120 0.000 2.585 331 R HA -0.069 4.271 4.340 -0.000 0.000 0.275 331 R C 0.863 177.284 176.300 0.201 0.000 1.018 331 R CA -0.108 56.104 56.100 0.188 0.000 1.072 331 R CB 0.142 30.546 30.300 0.172 0.000 0.953 331 R HN 0.620 nan 8.270 nan 0.000 0.419 332 F N 2.009 122.043 119.950 0.140 0.000 2.087 332 F HA -0.255 4.272 4.527 -0.000 0.000 0.299 332 F C 1.374 177.274 175.800 0.168 0.000 1.100 332 F CA 1.855 59.940 58.000 0.142 0.000 1.226 332 F CB -0.287 38.798 39.000 0.143 0.000 0.983 332 F HN 0.556 nan 8.300 nan 0.000 0.479 333 H N 0.531 119.798 119.070 0.329 0.000 2.878 333 H HA 0.466 5.022 4.556 -0.000 0.000 0.290 333 H C -0.393 175.007 175.328 0.119 0.000 1.065 333 H CA -0.484 55.712 56.048 0.247 0.000 1.477 333 H CB 0.252 30.188 29.762 0.290 0.000 1.484 333 H HN 0.242 nan 8.280 nan 0.000 0.504 334 A N 3.693 126.274 122.820 -0.398 0.000 2.301 334 A HA 0.284 4.603 4.320 -0.000 0.000 0.298 334 A C 1.506 178.745 177.584 -0.576 0.000 1.185 334 A CA -0.013 51.810 52.037 -0.356 0.000 0.830 334 A CB 0.121 19.001 19.000 -0.200 0.000 1.112 334 A HN 0.979 nan 8.150 nan 0.000 0.508 335 S N 2.112 117.624 115.700 -0.314 0.000 2.423 335 S HA -0.233 4.237 4.470 -0.000 0.000 0.238 335 S C 1.033 175.556 174.600 -0.127 0.000 1.028 335 S CA 1.740 59.826 58.200 -0.189 0.000 1.000 335 S CB -0.516 62.643 63.200 -0.069 0.000 0.797 335 S HN 0.876 nan 8.310 nan 0.000 0.487 336 N N 1.494 120.118 118.700 -0.127 0.000 2.205 336 N HA 0.332 5.072 4.740 -0.000 0.000 0.201 336 N C 0.423 175.910 175.510 -0.038 0.000 1.128 336 N CA 0.398 53.413 53.050 -0.058 0.000 0.867 336 N CB 0.080 38.542 38.487 -0.043 0.000 0.996 336 N HN 0.533 nan 8.380 nan 0.000 0.503 337 A N 1.195 123.968 122.820 -0.077 0.000 2.287 337 A HA 0.245 4.565 4.320 -0.000 0.000 0.273 337 A C 0.223 177.894 177.584 0.146 0.000 1.091 337 A CA -0.509 51.538 52.037 0.016 0.000 0.817 337 A CB 0.297 19.296 19.000 -0.001 0.000 1.069 337 A HN 0.222 nan 8.150 nan 0.000 0.492 338 N N 0.020 118.806 118.700 0.143 0.000 2.475 338 N HA 0.040 4.780 4.740 -0.000 0.000 0.267 338 N C 1.046 176.685 175.510 0.214 0.000 1.169 338 N CA 0.037 53.174 53.050 0.145 0.000 0.947 338 N CB 0.523 39.072 38.487 0.103 0.000 1.061 338 N HN 0.587 nan 8.380 nan 0.000 0.466 339 R N 2.287 122.870 120.500 0.138 0.000 2.200 339 R HA -0.151 4.189 4.340 -0.000 0.000 0.234 339 R C 1.425 177.812 176.300 0.146 0.000 1.127 339 R CA 0.878 57.013 56.100 0.058 0.000 0.989 339 R CB -0.029 30.093 30.300 -0.296 0.000 0.869 339 R HN 0.457 nan 8.270 nan 0.000 0.459 340 R N 1.899 122.470 120.500 0.119 0.000 2.241 340 R HA -0.081 4.259 4.340 -0.000 0.000 0.224 340 R C 1.461 177.857 176.300 0.158 0.000 1.101 340 R CA 1.418 57.590 56.100 0.119 0.000 0.995 340 R CB -0.061 30.295 30.300 0.094 0.000 0.870 340 R HN 0.123 nan 8.270 nan 0.000 0.463 341 K N -0.029 120.510 120.400 0.232 0.000 2.057 341 K HA -0.130 4.190 4.320 -0.000 0.000 0.206 341 K C 2.027 178.826 176.600 0.331 0.000 1.050 341 K CA 1.460 57.944 56.287 0.329 0.000 0.935 341 K CB -0.351 32.383 32.500 0.389 0.000 0.715 341 K HN 0.268 nan 8.250 nan 0.000 0.439 342 L N 1.810 123.227 121.223 0.323 0.000 2.044 342 L HA -0.155 4.185 4.340 -0.000 0.000 0.205 342 L C 2.087 178.894 176.870 -0.106 0.000 1.075 342 L CA 1.465 56.351 54.840 0.076 0.000 0.747 342 L CB -0.112 42.082 42.059 0.225 0.000 0.903 342 L HN 0.116 nan 8.230 nan 0.000 0.435 343 E N -0.398 119.813 120.200 0.019 0.000 2.070 343 E HA -0.317 4.033 4.350 -0.000 0.000 0.197 343 E C 2.216 178.759 176.600 -0.095 0.000 1.004 343 E CA 1.932 58.322 56.400 -0.017 0.000 0.805 343 E CB -0.214 29.522 29.700 0.059 0.000 0.744 343 E HN 0.614 nan 8.360 nan 0.000 0.451 344 Q N -0.015 119.725 119.800 -0.101 0.000 2.084 344 Q HA -0.161 4.179 4.340 -0.000 0.000 0.202 344 Q C 2.312 178.035 176.000 -0.461 0.000 0.978 344 Q CA 1.298 56.987 55.803 -0.190 0.000 0.844 344 Q CB -0.202 28.480 28.738 -0.093 0.000 0.898 344 Q HN 0.287 nan 8.270 nan 0.000 0.426 345 A N 0.829 123.266 122.820 -0.638 0.000 1.933 345 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 345 A C 2.032 179.399 177.584 -0.362 0.000 1.175 345 A CA 0.924 52.501 52.037 -0.767 0.000 0.628 345 A CB -0.590 17.869 19.000 -0.902 0.000 0.814 345 A HN 0.293 nan 8.150 nan 0.000 0.444 346 L N -0.918 120.128 121.223 -0.296 0.000 1.994 346 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 346 L C 3.145 179.956 176.870 -0.098 0.000 1.071 346 L CA 1.379 56.116 54.840 -0.172 0.000 0.745 346 L CB -0.659 41.306 42.059 -0.157 0.000 0.892 346 L HN 0.469 nan 8.230 nan 0.000 0.431 347 A N -0.416 122.351 122.820 -0.090 0.000 1.940 347 A HA -0.306 4.014 4.320 -0.000 0.000 0.219 347 A C 2.119 179.723 177.584 0.033 0.000 1.176 347 A CA 1.811 53.822 52.037 -0.043 0.000 0.631 347 A CB -0.869 18.105 19.000 -0.044 0.000 0.814 347 A HN 0.466 nan 8.150 nan 0.000 0.446 348 F N 1.121 121.011 119.950 -0.100 0.000 2.146 348 F HA -0.113 4.414 4.527 -0.000 0.000 0.298 348 F C 2.449 178.302 175.800 0.089 0.000 1.096 348 F CA 2.209 60.223 58.000 0.024 0.000 1.275 348 F CB -0.575 38.364 39.000 -0.101 0.000 1.008 348 F HN 0.192 nan 8.300 nan 0.000 0.480 349 T N 1.548 116.159 114.554 0.095 0.000 2.708 349 T HA -0.166 4.184 4.350 -0.000 0.000 0.266 349 T C 2.053 176.680 174.700 -0.121 0.000 1.037 349 T CA 1.842 63.961 62.100 0.032 0.000 1.146 349 T CB -0.564 68.350 68.868 0.076 0.000 0.865 349 T HN 0.237 nan 8.240 nan 0.000 0.435 350 L N 1.348 122.516 121.223 -0.093 0.000 2.275 350 L HA -0.038 4.302 4.340 -0.000 0.000 0.215 350 L C 2.545 179.344 176.870 -0.118 0.000 1.119 350 L CA 1.252 56.027 54.840 -0.109 0.000 0.790 350 L CB -0.747 41.255 42.059 -0.095 0.000 0.919 350 L HN 0.421 nan 8.230 nan 0.000 0.443 351 T N -5.926 108.567 114.554 -0.101 0.000 3.054 351 T HA 0.209 4.559 4.350 -0.000 0.000 0.255 351 T C 0.763 175.432 174.700 -0.052 0.000 1.035 351 T CA -0.293 61.771 62.100 -0.059 0.000 0.941 351 T CB 0.287 69.155 68.868 -0.000 0.000 1.026 351 T HN 0.001 nan 8.240 nan 0.000 0.533 352 S N 2.324 117.906 115.700 -0.197 0.000 2.713 352 S HA 0.594 5.064 4.470 -0.000 0.000 0.283 352 S C 0.355 174.838 174.600 -0.195 0.000 1.161 352 S CA -1.042 57.002 58.200 -0.260 0.000 0.999 352 S CB 0.903 63.841 63.200 -0.437 0.000 1.039 352 S HN 0.601 nan 8.310 nan 0.000 0.548 353 R N 0.774 121.187 120.500 -0.144 0.000 2.694 353 R HA 0.557 4.897 4.340 -0.000 0.000 0.268 353 R C 0.542 176.734 176.300 -0.180 0.000 1.061 353 R CA 0.580 56.614 56.100 -0.110 0.000 1.133 353 R CB -1.236 29.047 30.300 -0.028 0.000 1.020 353 R HN 0.933 nan 8.270 nan 0.000 0.475 354 G N 0.180 108.893 108.800 -0.144 0.000 2.378 354 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.198 354 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.198 354 G C -1.568 173.221 174.900 -0.185 0.000 1.223 354 G CA -0.353 44.648 45.100 -0.165 0.000 1.088 354 G HN 0.678 nan 8.290 nan 0.000 0.530 355 V N 2.522 122.316 119.914 -0.200 0.000 2.349 355 V HA 0.535 4.655 4.120 -0.000 0.000 0.284 355 V C -2.122 173.859 176.094 -0.188 0.000 1.014 355 V CA -1.163 61.020 62.300 -0.196 0.000 0.826 355 V CB 1.783 33.481 31.823 -0.208 0.000 1.009 355 V HN 0.620 nan 8.190 nan 0.000 0.431 356 P HA 0.379 nan 4.420 nan 0.000 0.271 356 P C -0.655 176.633 177.300 -0.020 0.000 1.220 356 P CA 0.092 63.122 63.100 -0.116 0.000 0.768 356 P CB 1.119 32.752 31.700 -0.113 0.000 0.848 357 A N 4.351 127.200 122.820 0.048 0.000 2.330 357 A HA 0.687 5.006 4.320 -0.000 0.000 0.313 357 A C -0.617 177.058 177.584 0.152 0.000 1.124 357 A CA -0.718 51.407 52.037 0.147 0.000 0.774 357 A CB 0.550 19.693 19.000 0.239 0.000 1.198 357 A HN 0.448 nan 8.150 nan 0.000 0.465 358 I N 2.613 123.260 120.570 0.128 0.000 2.382 358 I HA 0.192 4.362 4.170 -0.000 0.000 0.286 358 I C -0.844 175.271 176.117 -0.002 0.000 1.002 358 I CA -0.666 60.689 61.300 0.092 0.000 1.135 358 I CB 1.353 39.421 38.000 0.113 0.000 1.288 358 I HN 0.708 nan 8.210 nan 0.000 0.448 359 Y N 8.775 129.006 120.300 -0.115 0.000 2.496 359 Y HA 0.070 4.620 4.550 -0.000 0.000 0.334 359 Y C 0.071 175.796 175.900 -0.292 0.000 1.080 359 Y CA -1.039 56.949 58.100 -0.187 0.000 1.355 359 Y CB 0.002 38.406 38.460 -0.093 0.000 1.193 359 Y HN 0.473 nan 8.280 nan 0.000 0.523 360 Y N 4.478 124.308 120.300 -0.783 0.000 2.904 360 Y HA 0.293 4.843 4.550 -0.000 0.000 0.336 360 Y C 1.068 176.732 175.900 -0.394 0.000 1.263 360 Y CA -0.060 57.624 58.100 -0.693 0.000 1.547 360 Y CB -0.021 38.125 38.460 -0.523 0.000 1.272 360 Y HN 0.917 nan 8.280 nan 0.000 0.596 361 G N 2.007 110.710 108.800 -0.160 0.000 2.254 361 G HA2 -0.362 3.597 3.960 -0.000 0.000 0.225 361 G HA3 -0.362 3.597 3.960 -0.000 0.000 0.225 361 G C 0.932 175.743 174.900 -0.148 0.000 1.003 361 G CA 0.300 45.268 45.100 -0.219 0.000 0.622 361 G HN 0.847 nan 8.290 nan 0.000 0.507 362 T N 2.099 116.559 114.554 -0.156 0.000 2.624 362 T HA -0.177 4.173 4.350 -0.000 0.000 0.268 362 T C 2.176 176.751 174.700 -0.208 0.000 1.041 362 T CA 2.217 64.247 62.100 -0.116 0.000 1.159 362 T CB -0.369 68.463 68.868 -0.061 0.000 0.863 362 T HN 0.814 nan 8.240 nan 0.000 0.434 363 E N 1.240 121.381 120.200 -0.099 0.000 2.331 363 E HA -0.199 4.151 4.350 -0.000 0.000 0.199 363 E C 1.344 177.824 176.600 -0.200 0.000 1.008 363 E CA 1.019 57.339 56.400 -0.133 0.000 0.843 363 E CB -0.247 29.513 29.700 0.099 0.000 0.761 363 E HN 0.469 nan 8.360 nan 0.000 0.507 364 Q N -0.322 119.410 119.800 -0.113 0.000 2.220 364 Q HA 0.061 4.401 4.340 -0.000 0.000 0.205 364 Q C -0.441 175.595 176.000 0.061 0.000 0.865 364 Q CA -0.367 55.439 55.803 0.004 0.000 0.960 364 Q CB -0.203 28.568 28.738 0.055 0.000 1.097 364 Q HN 0.351 nan 8.270 nan 0.000 0.493 365 Y N -1.070 119.228 120.300 -0.003 0.000 3.589 365 Y HA -0.273 4.277 4.550 -0.000 0.000 0.218 365 Y C 0.327 176.293 175.900 0.110 0.000 1.234 365 Y CA 0.220 58.294 58.100 -0.044 0.000 1.576 365 Y CB -2.537 35.812 38.460 -0.185 0.000 1.487 365 Y HN 0.218 nan 8.280 nan 0.000 0.616 366 M N 0.866 120.543 119.600 0.127 0.000 2.239 366 M HA 0.266 4.746 4.480 -0.000 0.000 0.348 366 M C 0.543 176.939 176.300 0.160 0.000 1.239 366 M CA 0.659 56.015 55.300 0.093 0.000 1.114 366 M CB 0.650 33.213 32.600 -0.063 0.000 1.641 366 M HN 0.346 nan 8.290 nan 0.000 0.453 367 S N 1.324 117.101 115.700 0.128 0.000 2.600 367 S HA 1.002 5.472 4.470 -0.000 0.000 0.300 367 S C -0.333 174.294 174.600 0.045 0.000 1.087 367 S CA -0.798 57.456 58.200 0.091 0.000 0.965 367 S CB 2.251 65.472 63.200 0.035 0.000 1.089 367 S HN 1.027 nan 8.310 nan 0.000 0.496 368 G N -0.413 108.410 108.800 0.037 0.000 2.429 368 G HA2 0.534 4.494 3.960 -0.000 0.000 0.300 368 G HA3 0.534 4.494 3.960 -0.000 0.000 0.300 368 G C -0.230 174.689 174.900 0.031 0.000 1.598 368 G CA -0.300 44.817 45.100 0.029 0.000 0.863 368 G HN 0.947 nan 8.290 nan 0.000 0.614 369 G N -0.388 108.425 108.800 0.021 0.000 2.489 369 G HA2 0.645 4.605 3.960 -0.000 0.000 0.271 369 G HA3 0.645 4.605 3.960 -0.000 0.000 0.271 369 G C 0.992 175.910 174.900 0.030 0.000 1.427 369 G CA 0.667 45.779 45.100 0.020 0.000 1.057 369 G HN 1.602 nan 8.290 nan 0.000 0.532 370 T N -1.640 112.929 114.554 0.026 0.000 2.680 370 T HA 0.156 4.506 4.350 -0.000 0.000 0.314 370 T C 0.347 175.063 174.700 0.026 0.000 1.045 370 T CA 0.091 62.207 62.100 0.027 0.000 1.025 370 T CB 0.455 69.334 68.868 0.017 0.000 1.000 370 T HN 0.517 nan 8.240 nan 0.000 0.535 371 D N 1.792 122.207 120.400 0.025 0.000 2.658 371 D HA 0.025 4.665 4.640 -0.000 0.000 0.230 371 D C -1.375 174.950 176.300 0.042 0.000 1.118 371 D CA -1.361 52.663 54.000 0.040 0.000 0.848 371 D CB 0.574 41.390 40.800 0.027 0.000 1.160 371 D HN 0.390 nan 8.370 nan 0.000 0.497 372 P HA 0.181 nan 4.420 nan 0.000 0.272 372 P C 0.141 177.470 177.300 0.048 0.000 1.408 372 P CA -0.223 62.928 63.100 0.085 0.000 0.996 372 P CB 0.569 32.333 31.700 0.108 0.000 1.481 373 D N 1.469 121.889 120.400 0.034 0.000 2.263 373 D HA -0.117 4.523 4.640 -0.000 0.000 0.208 373 D C 1.081 177.399 176.300 0.031 0.000 0.971 373 D CA 1.057 55.071 54.000 0.023 0.000 0.867 373 D CB -0.220 40.591 40.800 0.017 0.000 0.929 373 D HN 0.354 nan 8.370 nan 0.000 0.492 374 N N 0.159 118.888 118.700 0.049 0.000 2.383 374 N HA -0.053 4.687 4.740 -0.000 0.000 0.192 374 N C 0.352 175.918 175.510 0.094 0.000 1.141 374 N CA 0.075 53.175 53.050 0.082 0.000 0.851 374 N CB -0.098 38.451 38.487 0.103 0.000 0.976 374 N HN 0.057 nan 8.380 nan 0.000 0.465 375 R N -0.041 120.485 120.500 0.044 0.000 2.748 375 R HA 0.467 4.807 4.340 -0.000 0.000 0.395 375 R C -0.217 176.135 176.300 0.087 0.000 1.128 375 R CA -0.356 55.761 56.100 0.029 0.000 1.042 375 R CB 0.790 31.029 30.300 -0.102 0.000 1.392 375 R HN 0.135 nan 8.270 nan 0.000 0.582 376 A N 1.313 124.168 122.820 0.059 0.000 2.327 376 A HA 0.235 4.555 4.320 -0.000 0.000 0.255 376 A C 0.066 177.726 177.584 0.126 0.000 1.099 376 A CA -0.377 51.688 52.037 0.047 0.000 0.801 376 A CB 0.328 19.331 19.000 0.005 0.000 1.062 376 A HN 0.430 nan 8.150 nan 0.000 0.496 377 R N 0.858 121.402 120.500 0.072 0.000 2.438 377 R HA 0.253 4.593 4.340 -0.000 0.000 0.287 377 R C -0.069 176.267 176.300 0.061 0.000 1.077 377 R CA -0.326 55.828 56.100 0.091 0.000 1.034 377 R CB 0.180 30.490 30.300 0.017 0.000 0.993 377 R HN 0.714 nan 8.270 nan 0.000 0.459 378 I N 7.672 128.308 120.570 0.110 0.000 2.828 378 I HA -0.020 4.150 4.170 -0.000 0.000 0.292 378 I C -1.429 174.544 176.117 -0.241 0.000 1.206 378 I CA -1.330 59.945 61.300 -0.043 0.000 1.420 378 I CB 1.101 39.083 38.000 -0.030 0.000 1.368 378 I HN 0.700 nan 8.210 nan 0.000 0.556 379 P HA -0.004 nan 4.420 nan 0.000 0.229 379 P C -0.432 176.702 177.300 -0.275 0.000 1.160 379 P CA 0.587 63.577 63.100 -0.183 0.000 0.777 379 P CB 0.086 31.730 31.700 -0.093 0.000 0.814 380 S N -1.985 113.453 115.700 -0.436 0.000 2.611 380 S HA 0.460 4.930 4.470 -0.000 0.000 0.270 380 S C -1.090 173.085 174.600 -0.709 0.000 1.131 380 S CA -0.753 57.159 58.200 -0.480 0.000 0.826 380 S CB -0.066 63.019 63.200 -0.192 0.000 1.095 380 S HN -0.195 nan 8.310 nan 0.000 0.461 381 F N 1.705 121.509 119.950 -0.242 0.000 2.928 381 F HA 0.523 5.050 4.527 -0.000 0.000 0.337 381 F C 1.046 176.800 175.800 -0.077 0.000 1.259 381 F CA -0.543 57.189 58.000 -0.446 0.000 1.267 381 F CB 0.773 39.392 39.000 -0.634 0.000 0.986 381 F HN 0.674 nan 8.300 nan 0.000 0.507 382 S N 0.120 115.882 115.700 0.103 0.000 2.537 382 S HA 0.264 4.734 4.470 -0.000 0.000 0.275 382 S C 1.240 175.782 174.600 -0.097 0.000 1.272 382 S CA 0.065 58.285 58.200 0.033 0.000 1.050 382 S CB 0.884 64.084 63.200 0.001 0.000 0.961 382 S HN 0.455 nan 8.310 nan 0.000 0.496 383 T N 1.094 115.455 114.554 -0.322 0.000 3.086 383 T HA 0.170 4.520 4.350 -0.000 0.000 0.250 383 T C 0.929 175.349 174.700 -0.465 0.000 1.074 383 T CA 0.075 61.621 62.100 -0.923 0.000 0.988 383 T CB -0.182 68.237 68.868 -0.748 0.000 0.988 383 T HN 0.426 nan 8.240 nan 0.000 0.530 384 S N 2.258 117.847 115.700 -0.186 0.000 2.631 384 S HA 0.136 4.606 4.470 -0.000 0.000 0.217 384 S C 1.078 175.691 174.600 0.022 0.000 0.958 384 S CA -0.003 58.162 58.200 -0.058 0.000 0.920 384 S CB -0.306 62.876 63.200 -0.029 0.000 0.776 384 S HN 0.878 nan 8.310 nan 0.000 0.517 385 T N -0.703 113.888 114.554 0.062 0.000 2.882 385 T HA 0.227 4.577 4.350 -0.000 0.000 0.287 385 T C 1.309 176.134 174.700 0.209 0.000 1.014 385 T CA -0.336 61.881 62.100 0.195 0.000 1.049 385 T CB 1.020 70.062 68.868 0.289 0.000 1.001 385 T HN -0.005 nan 8.240 nan 0.000 0.525 386 T N 1.815 116.521 114.554 0.253 0.000 2.777 386 T HA 0.024 4.374 4.350 -0.000 0.000 0.266 386 T C 2.420 177.222 174.700 0.170 0.000 1.040 386 T CA 1.224 63.440 62.100 0.193 0.000 1.141 386 T CB -0.781 68.188 68.868 0.170 0.000 0.868 386 T HN 0.826 nan 8.240 nan 0.000 0.444 387 A N 0.412 123.337 122.820 0.174 0.000 1.978 387 A HA -0.113 4.207 4.320 -0.000 0.000 0.220 387 A C 2.068 179.651 177.584 -0.001 0.000 1.170 387 A CA 1.426 53.446 52.037 -0.028 0.000 0.636 387 A CB -0.926 17.849 19.000 -0.376 0.000 0.810 387 A HN 0.591 nan 8.150 nan 0.000 0.448 388 Y N 0.445 120.711 120.300 -0.056 0.000 2.163 388 Y HA -0.196 4.354 4.550 -0.000 0.000 0.288 388 Y C 2.497 178.365 175.900 -0.052 0.000 1.136 388 Y CA 2.215 60.282 58.100 -0.056 0.000 1.147 388 Y CB -0.341 38.105 38.460 -0.022 0.000 0.987 388 Y HN 0.433 nan 8.280 nan 0.000 0.509 389 Q N -0.999 118.941 119.800 0.233 0.000 2.224 389 Q HA -0.143 4.197 4.340 -0.000 0.000 0.203 389 Q C 2.286 178.297 176.000 0.018 0.000 0.970 389 Q CA 1.515 57.397 55.803 0.131 0.000 0.865 389 Q CB -0.147 28.659 28.738 0.113 0.000 0.922 389 Q HN 0.378 nan 8.270 nan 0.000 0.445 390 V N 0.880 120.792 119.914 -0.003 0.000 2.270 390 V HA -0.255 3.865 4.120 -0.000 0.000 0.245 390 V C 2.086 178.128 176.094 -0.087 0.000 1.043 390 V CA 1.611 63.886 62.300 -0.042 0.000 1.014 390 V CB -0.356 31.445 31.823 -0.038 0.000 0.645 390 V HN 0.318 nan 8.190 nan 0.000 0.447 391 I N 0.145 120.639 120.570 -0.127 0.000 2.226 391 I HA -0.322 3.848 4.170 -0.000 0.000 0.245 391 I C 2.654 178.659 176.117 -0.186 0.000 1.100 391 I CA 1.996 63.196 61.300 -0.168 0.000 1.374 391 I CB -0.461 37.405 38.000 -0.223 0.000 1.057 391 I HN 0.419 nan 8.210 nan 0.000 0.413 392 Q N 1.481 121.152 119.800 -0.215 0.000 2.291 392 Q HA -0.216 4.124 4.340 -0.000 0.000 0.206 392 Q C 1.889 177.826 176.000 -0.105 0.000 0.976 392 Q CA 1.511 57.205 55.803 -0.181 0.000 0.875 392 Q CB 0.091 28.745 28.738 -0.139 0.000 0.927 392 Q HN 0.483 nan 8.270 nan 0.000 0.450 393 K N -0.401 119.948 120.400 -0.085 0.000 2.276 393 K HA 0.124 4.444 4.320 -0.000 0.000 0.198 393 K C 1.854 178.405 176.600 -0.082 0.000 1.052 393 K CA 0.369 56.614 56.287 -0.069 0.000 0.984 393 K CB 0.423 32.892 32.500 -0.051 0.000 0.836 393 K HN 0.233 nan 8.250 nan 0.000 0.490 394 L N -0.027 121.139 121.223 -0.094 0.000 2.408 394 L HA 0.154 4.494 4.340 -0.000 0.000 0.215 394 L C 2.409 179.213 176.870 -0.109 0.000 1.081 394 L CA 0.233 55.014 54.840 -0.099 0.000 0.840 394 L CB -0.338 41.662 42.059 -0.097 0.000 1.002 394 L HN 0.049 nan 8.230 nan 0.000 0.468 395 A N 1.659 124.408 122.820 -0.118 0.000 1.859 395 A HA -0.145 4.174 4.320 -0.000 0.000 0.217 395 A C -0.095 177.415 177.584 -0.124 0.000 1.198 395 A CA 1.905 53.868 52.037 -0.124 0.000 0.629 395 A CB -1.945 16.974 19.000 -0.136 0.000 0.830 395 A HN 0.254 nan 8.150 nan 0.000 0.446 396 P HA -0.140 nan 4.420 nan 0.000 0.218 396 P C 1.367 178.599 177.300 -0.112 0.000 1.146 396 P CA 0.831 63.865 63.100 -0.110 0.000 0.813 396 P CB -0.261 31.384 31.700 -0.093 0.000 0.778 397 L N -0.958 120.199 121.223 -0.109 0.000 2.187 397 L HA -0.144 4.196 4.340 -0.000 0.000 0.213 397 L C 2.576 179.363 176.870 -0.138 0.000 1.100 397 L CA 1.320 56.095 54.840 -0.108 0.000 0.765 397 L CB -0.589 41.411 42.059 -0.097 0.000 0.904 397 L HN 0.001 nan 8.230 nan 0.000 0.437 398 R N -0.003 120.401 120.500 -0.161 0.000 2.189 398 R HA -0.107 4.233 4.340 -0.000 0.000 0.223 398 R C 2.013 178.168 176.300 -0.241 0.000 1.092 398 R CA 0.807 56.779 56.100 -0.213 0.000 0.989 398 R CB -0.014 30.157 30.300 -0.215 0.000 0.876 398 R HN 0.427 nan 8.270 nan 0.000 0.457 399 K N -0.116 120.170 120.400 -0.190 0.000 2.242 399 K HA 0.011 4.331 4.320 -0.000 0.000 0.200 399 K C 2.170 178.682 176.600 -0.147 0.000 1.050 399 K CA 1.027 57.207 56.287 -0.178 0.000 0.981 399 K CB 0.339 32.748 32.500 -0.151 0.000 0.795 399 K HN 0.309 nan 8.250 nan 0.000 0.477 400 C N 0.111 119.336 119.300 -0.125 0.000 2.634 400 C HA 0.232 4.692 4.460 -0.000 0.000 0.268 400 C C 0.772 175.706 174.990 -0.092 0.000 1.322 400 C CA -0.597 58.362 59.018 -0.098 0.000 1.737 400 C CB -0.807 26.884 27.740 -0.081 0.000 1.976 400 C HN 0.169 nan 8.230 nan 0.000 0.547 401 N N 1.769 120.403 118.700 -0.110 0.000 2.696 401 N HA 0.325 5.065 4.740 -0.000 0.000 0.246 401 N C -2.084 173.347 175.510 -0.131 0.000 1.057 401 N CA -1.835 51.163 53.050 -0.087 0.000 0.867 401 N CB 1.443 39.892 38.487 -0.064 0.000 1.141 401 N HN 0.066 nan 8.380 nan 0.000 0.517 402 P HA -0.086 nan 4.420 nan 0.000 0.223 402 P C 0.938 178.120 177.300 -0.196 0.000 1.144 402 P CA 0.746 63.708 63.100 -0.230 0.000 0.783 402 P CB 0.274 31.943 31.700 -0.051 0.000 0.771 403 A N -0.504 122.324 122.820 0.013 0.000 1.969 403 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 403 A C 2.207 179.788 177.584 -0.005 0.000 1.169 403 A CA 1.152 53.250 52.037 0.101 0.000 0.635 403 A CB -1.391 17.685 19.000 0.126 0.000 0.810 403 A HN 0.165 nan 8.150 nan 0.000 0.445 404 I N -0.859 119.654 120.570 -0.094 0.000 2.500 404 I HA -0.142 4.028 4.170 -0.000 0.000 0.252 404 I C 2.776 178.762 176.117 -0.219 0.000 1.142 404 I CA 0.862 62.089 61.300 -0.122 0.000 1.451 404 I CB -0.076 37.851 38.000 -0.123 0.000 1.093 404 I HN 0.344 nan 8.210 nan 0.000 0.430 405 A N -0.187 122.393 122.820 -0.399 0.000 1.935 405 A HA -0.080 4.240 4.320 -0.000 0.000 0.214 405 A C 1.499 178.725 177.584 -0.596 0.000 1.178 405 A CA 1.285 52.943 52.037 -0.632 0.000 0.640 405 A CB -0.286 18.104 19.000 -1.017 0.000 0.825 405 A HN 0.456 nan 8.150 nan 0.000 0.447 406 Y N -0.838 119.295 120.300 -0.279 0.000 2.563 406 Y HA 0.363 4.913 4.550 -0.000 0.000 0.250 406 Y C 1.457 177.349 175.900 -0.013 0.000 1.126 406 Y CA -0.955 56.999 58.100 -0.243 0.000 1.231 406 Y CB -0.550 37.501 38.460 -0.682 0.000 1.288 406 Y HN 0.210 nan 8.280 nan 0.000 0.537 407 G N 1.073 109.959 108.800 0.143 0.000 2.544 407 G HA2 0.337 4.297 3.960 -0.000 0.000 0.242 407 G HA3 0.337 4.297 3.960 -0.000 0.000 0.242 407 G C 0.374 175.391 174.900 0.195 0.000 1.247 407 G CA -0.048 45.208 45.100 0.261 0.000 0.840 407 G HN 0.248 nan 8.290 nan 0.000 0.578 408 S N -0.248 115.571 115.700 0.198 0.000 2.617 408 S HA 0.524 4.994 4.470 -0.000 0.000 0.259 408 S C 0.134 174.814 174.600 0.133 0.000 1.301 408 S CA -0.286 58.002 58.200 0.146 0.000 0.984 408 S CB 1.255 64.531 63.200 0.127 0.000 0.954 408 S HN 0.563 nan 8.310 nan 0.000 0.572 409 T N 1.580 116.204 114.554 0.117 0.000 2.812 409 T HA 0.515 4.865 4.350 -0.000 0.000 0.282 409 T C -0.957 173.822 174.700 0.132 0.000 0.990 409 T CA -0.510 61.668 62.100 0.130 0.000 0.960 409 T CB 1.306 70.224 68.868 0.083 0.000 0.948 409 T HN 0.664 nan 8.240 nan 0.000 0.438 410 Q N 2.089 121.992 119.800 0.172 0.000 2.285 410 Q HA 0.237 4.577 4.340 -0.000 0.000 0.269 410 Q C -1.088 175.028 176.000 0.194 0.000 1.030 410 Q CA -0.672 55.222 55.803 0.151 0.000 0.788 410 Q CB 1.859 30.670 28.738 0.121 0.000 1.266 410 Q HN 0.614 nan 8.270 nan 0.000 0.438 411 E N 3.742 124.039 120.200 0.163 0.000 2.324 411 E HA 0.054 4.404 4.350 -0.000 0.000 0.271 411 E C -0.266 176.433 176.600 0.165 0.000 1.028 411 E CA 0.324 56.830 56.400 0.178 0.000 0.890 411 E CB 0.603 30.373 29.700 0.116 0.000 1.004 411 E HN 0.651 nan 8.360 nan 0.000 0.431 412 R N 3.515 124.144 120.500 0.215 0.000 2.446 412 R HA 0.143 4.483 4.340 -0.000 0.000 0.254 412 R C -0.344 176.149 176.300 0.323 0.000 0.918 412 R CA -0.126 56.105 56.100 0.220 0.000 1.069 412 R CB 0.858 31.283 30.300 0.208 0.000 1.194 412 R HN 0.545 nan 8.270 nan 0.000 0.534 413 W N 0.643 121.987 121.300 0.074 0.000 4.179 413 W HA 0.457 5.116 4.660 -0.000 0.000 0.279 413 W C -1.909 174.618 176.519 0.015 0.000 1.268 413 W CA -0.573 56.800 57.345 0.047 0.000 1.284 413 W CB 1.060 30.555 29.460 0.058 0.000 1.216 413 W HN -0.153 nan 8.180 nan 0.000 0.509 414 I N 6.179 126.705 120.570 -0.074 0.000 2.918 414 I HA 0.547 4.717 4.170 -0.000 0.000 0.301 414 I C -1.439 174.507 176.117 -0.284 0.000 1.312 414 I CA -0.512 60.720 61.300 -0.113 0.000 1.007 414 I CB 1.775 39.617 38.000 -0.263 0.000 1.281 414 I HN 0.595 nan 8.210 nan 0.000 0.440 415 N N 3.269 121.843 118.700 -0.209 0.000 3.364 415 N HA 0.294 5.034 4.740 -0.000 0.000 0.294 415 N C -0.617 174.876 175.510 -0.028 0.000 1.562 415 N CA -0.602 52.424 53.050 -0.040 0.000 0.862 415 N CB 0.340 38.885 38.487 0.096 0.000 1.691 415 N HN 0.634 nan 8.380 nan 0.000 0.572 416 N N -0.833 117.999 118.700 0.220 0.000 2.061 416 N HA -0.124 4.616 4.740 -0.000 0.000 0.193 416 N C -0.219 175.310 175.510 0.032 0.000 1.030 416 N CA 1.656 54.815 53.050 0.183 0.000 0.856 416 N CB -0.094 38.477 38.487 0.140 0.000 1.023 416 N HN 0.529 nan 8.380 nan 0.000 0.424 417 D N -0.255 120.166 120.400 0.035 0.000 2.417 417 D HA 0.112 4.752 4.640 -0.000 0.000 0.207 417 D C -0.211 176.100 176.300 0.019 0.000 1.075 417 D CA 0.203 54.205 54.000 0.002 0.000 0.851 417 D CB 1.150 41.967 40.800 0.029 0.000 0.976 417 D HN -0.032 nan 8.370 nan 0.000 0.505 418 V N 1.822 121.781 119.914 0.074 0.000 2.581 418 V HA 0.450 4.570 4.120 -0.000 0.000 0.303 418 V C -0.614 175.568 176.094 0.147 0.000 1.041 418 V CA -0.802 61.580 62.300 0.137 0.000 0.907 418 V CB 2.503 34.461 31.823 0.226 0.000 0.994 418 V HN -0.041 nan 8.190 nan 0.000 0.442 419 L N 6.030 127.361 121.223 0.180 0.000 2.470 419 L HA 0.663 5.003 4.340 -0.000 0.000 0.268 419 L C -1.157 175.905 176.870 0.321 0.000 0.964 419 L CA 0.101 55.082 54.840 0.235 0.000 0.839 419 L CB 1.694 43.867 42.059 0.190 0.000 1.276 419 L HN 0.578 nan 8.230 nan 0.000 0.403 420 I N 6.185 126.960 120.570 0.342 0.000 2.411 420 I HA 0.382 4.552 4.170 -0.000 0.000 0.284 420 I C -1.123 175.180 176.117 0.310 0.000 1.012 420 I CA -0.700 60.766 61.300 0.278 0.000 1.119 420 I CB 1.120 39.289 38.000 0.283 0.000 1.261 420 I HN 0.598 nan 8.210 nan 0.000 0.448 421 Y N 3.233 123.646 120.300 0.189 0.000 2.549 421 Y HA 0.760 5.309 4.550 -0.000 0.000 0.339 421 Y C -0.593 175.385 175.900 0.129 0.000 1.053 421 Y CA -1.457 56.735 58.100 0.154 0.000 1.105 421 Y CB 1.041 39.591 38.460 0.150 0.000 1.258 421 Y HN 0.469 nan 8.280 nan 0.000 0.478 422 E N 2.160 122.500 120.200 0.233 0.000 2.210 422 E HA 0.445 4.795 4.350 -0.000 0.000 0.266 422 E C -1.171 175.535 176.600 0.177 0.000 0.883 422 E CA -1.112 55.369 56.400 0.136 0.000 0.761 422 E CB 1.004 30.771 29.700 0.112 0.000 1.156 422 E HN 0.617 nan 8.360 nan 0.000 0.412 423 R N 3.479 124.062 120.500 0.138 0.000 2.407 423 R HA 0.456 4.796 4.340 -0.000 0.000 0.303 423 R C -0.630 175.746 176.300 0.127 0.000 0.981 423 R CA -0.571 55.613 56.100 0.140 0.000 0.905 423 R CB 1.450 31.818 30.300 0.115 0.000 1.099 423 R HN 0.481 nan 8.270 nan 0.000 0.459 424 K N 2.361 122.854 120.400 0.154 0.000 2.513 424 K HA 0.432 4.752 4.320 -0.000 0.000 0.251 424 K C -1.860 174.889 176.600 0.249 0.000 0.939 424 K CA -0.589 55.795 56.287 0.162 0.000 0.793 424 K CB 1.497 34.065 32.500 0.114 0.000 1.241 424 K HN 0.456 nan 8.250 nan 0.000 0.431 425 F N 4.062 124.054 119.950 0.070 0.000 2.915 425 F HA 0.387 4.914 4.527 -0.000 0.000 0.350 425 F C 0.203 176.039 175.800 0.059 0.000 1.248 425 F CA 0.718 58.766 58.000 0.079 0.000 1.084 425 F CB 1.140 40.210 39.000 0.117 0.000 1.391 425 F HN 0.842 nan 8.300 nan 0.000 0.548 426 G N 3.344 111.900 108.800 -0.408 0.000 2.556 426 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.283 426 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.283 426 G C 0.521 175.389 174.900 -0.054 0.000 1.177 426 G CA 0.136 45.061 45.100 -0.290 0.000 0.978 426 G HN 0.905 nan 8.290 nan 0.000 0.554 427 S N 2.438 118.142 115.700 0.006 0.000 2.685 427 S HA 0.258 4.728 4.470 -0.000 0.000 0.240 427 S C 0.363 175.042 174.600 0.130 0.000 0.967 427 S CA -0.031 58.216 58.200 0.078 0.000 1.009 427 S CB -0.379 62.865 63.200 0.073 0.000 0.776 427 S HN 0.521 nan 8.310 nan 0.000 0.467 428 N N 1.284 120.065 118.700 0.135 0.000 2.321 428 N HA 0.520 5.260 4.740 -0.000 0.000 0.299 428 N C -1.127 174.479 175.510 0.159 0.000 1.048 428 N CA -0.300 52.839 53.050 0.147 0.000 0.836 428 N CB 2.345 40.922 38.487 0.149 0.000 1.269 428 N HN -0.071 nan 8.380 nan 0.000 0.486 429 V N 0.204 120.213 119.914 0.158 0.000 2.925 429 V HA 0.849 4.969 4.120 -0.000 0.000 0.311 429 V C -0.699 175.448 176.094 0.088 0.000 1.104 429 V CA -0.893 61.481 62.300 0.123 0.000 0.954 429 V CB 1.842 33.733 31.823 0.112 0.000 1.022 429 V HN 0.840 nan 8.190 nan 0.000 0.427 430 A N 2.966 125.819 122.820 0.056 0.000 2.437 430 A HA 0.863 5.183 4.320 -0.000 0.000 0.293 430 A C -1.378 176.201 177.584 -0.008 0.000 1.038 430 A CA -0.504 51.544 52.037 0.019 0.000 0.708 430 A CB 1.881 20.879 19.000 -0.003 0.000 1.251 430 A HN 0.778 nan 8.150 nan 0.000 0.409 431 V N 2.697 122.607 119.914 -0.007 0.000 2.444 431 V HA 0.568 4.688 4.120 -0.000 0.000 0.294 431 V C -0.400 175.602 176.094 -0.154 0.000 1.022 431 V CA -0.587 61.711 62.300 -0.003 0.000 0.850 431 V CB 1.520 33.445 31.823 0.170 0.000 0.992 431 V HN 0.691 nan 8.190 nan 0.000 0.426 432 V N 3.513 123.169 119.914 -0.431 0.000 2.495 432 V HA 0.848 4.968 4.120 -0.000 0.000 0.298 432 V C 0.258 176.105 176.094 -0.411 0.000 1.031 432 V CA -0.573 61.373 62.300 -0.590 0.000 0.871 432 V CB 1.739 33.071 31.823 -0.818 0.000 0.988 432 V HN 0.985 nan 8.190 nan 0.000 0.432 433 A N 4.623 127.251 122.820 -0.320 0.000 2.304 433 A HA 0.874 5.194 4.320 -0.000 0.000 0.314 433 A C -0.859 176.729 177.584 0.006 0.000 1.187 433 A CA -0.517 51.491 52.037 -0.048 0.000 0.810 433 A CB 1.392 20.470 19.000 0.131 0.000 1.183 433 A HN 0.685 nan 8.150 nan 0.000 0.487 434 V N 2.673 122.667 119.914 0.132 0.000 2.656 434 V HA 0.482 4.602 4.120 -0.000 0.000 0.307 434 V C -0.598 175.590 176.094 0.156 0.000 1.051 434 V CA -0.752 61.654 62.300 0.177 0.000 0.893 434 V CB 2.070 34.083 31.823 0.317 0.000 0.999 434 V HN 0.899 nan 8.190 nan 0.000 0.426 435 N N 2.805 121.587 118.700 0.136 0.000 2.682 435 N HA 0.271 5.011 4.740 -0.000 0.000 0.252 435 N C 0.950 176.530 175.510 0.118 0.000 1.081 435 N CA -0.800 52.313 53.050 0.105 0.000 0.844 435 N CB 1.153 39.683 38.487 0.073 0.000 1.167 435 N HN 0.631 nan 8.380 nan 0.000 0.523 436 R N 1.608 122.172 120.500 0.108 0.000 2.193 436 R HA 0.011 4.351 4.340 -0.000 0.000 0.229 436 R C 0.396 176.744 176.300 0.080 0.000 1.110 436 R CA 0.743 56.909 56.100 0.110 0.000 0.988 436 R CB -0.406 29.870 30.300 -0.040 0.000 0.871 436 R HN 0.254 nan 8.270 nan 0.000 0.458 437 N N 1.476 120.211 118.700 0.058 0.000 2.416 437 N HA -0.001 4.739 4.740 -0.000 0.000 0.265 437 N C 0.132 175.677 175.510 0.058 0.000 1.195 437 N CA 0.115 53.195 53.050 0.050 0.000 0.943 437 N CB 0.685 39.197 38.487 0.042 0.000 1.115 437 N HN 0.304 nan 8.380 nan 0.000 0.481 438 L N 2.990 124.249 121.223 0.059 0.000 2.599 438 L HA 0.073 4.413 4.340 -0.000 0.000 0.230 438 L C 0.913 177.810 176.870 0.046 0.000 1.141 438 L CA 0.475 55.351 54.840 0.059 0.000 0.877 438 L CB -0.053 42.045 42.059 0.066 0.000 1.009 438 L HN 0.525 nan 8.230 nan 0.000 0.447 439 N N -0.654 118.070 118.700 0.040 0.000 2.445 439 N HA 0.223 4.963 4.740 -0.000 0.000 0.204 439 N C 0.336 175.865 175.510 0.031 0.000 1.098 439 N CA 0.064 53.134 53.050 0.033 0.000 0.859 439 N CB 0.778 39.282 38.487 0.028 0.000 1.249 439 N HN 0.133 nan 8.380 nan 0.000 0.462 440 A N 1.643 124.483 122.820 0.033 0.000 2.330 440 A HA 0.597 4.917 4.320 -0.000 0.000 0.313 440 A C -2.571 175.032 177.584 0.032 0.000 1.124 440 A CA -1.488 50.568 52.037 0.031 0.000 0.774 440 A CB 0.930 19.949 19.000 0.031 0.000 1.198 440 A HN -0.117 nan 8.150 nan 0.000 0.465 441 P HA 0.482 nan 4.420 nan 0.000 0.275 441 P C -0.469 176.835 177.300 0.008 0.000 1.266 441 P CA -0.173 62.939 63.100 0.019 0.000 0.793 441 P CB 0.931 32.641 31.700 0.017 0.000 1.074 442 A N 0.121 122.926 122.820 -0.025 0.000 2.374 442 A HA 0.497 4.817 4.320 -0.000 0.000 0.305 442 A C -0.311 177.180 177.584 -0.154 0.000 1.053 442 A CA -0.519 51.485 52.037 -0.055 0.000 0.726 442 A CB 1.002 19.971 19.000 -0.051 0.000 1.229 442 A HN 0.344 nan 8.150 nan 0.000 0.431 443 S N 2.884 118.517 115.700 -0.111 0.000 2.411 443 S HA 0.412 4.882 4.470 -0.000 0.000 0.304 443 S C -0.079 174.347 174.600 -0.289 0.000 1.098 443 S CA -0.517 57.585 58.200 -0.163 0.000 1.068 443 S CB -0.740 62.431 63.200 -0.048 0.000 1.032 443 S HN 0.436 nan 8.310 nan 0.000 0.511 444 I N 5.531 125.705 120.570 -0.660 0.000 2.337 444 I HA 0.313 4.483 4.170 -0.000 0.000 0.291 444 I C 0.508 176.300 176.117 -0.542 0.000 1.046 444 I CA -0.140 60.547 61.300 -1.023 0.000 1.324 444 I CB 0.114 37.037 38.000 -1.795 0.000 1.409 444 I HN 0.657 nan 8.210 nan 0.000 0.494 445 S N 2.664 118.308 115.700 -0.093 0.000 2.540 445 S HA 0.766 5.236 4.470 -0.000 0.000 0.275 445 S C 0.338 175.128 174.600 0.316 0.000 1.123 445 S CA -0.132 58.121 58.200 0.089 0.000 0.907 445 S CB 2.110 65.357 63.200 0.079 0.000 1.081 445 S HN 1.218 nan 8.310 nan 0.000 0.476 446 G N 0.280 109.205 108.800 0.209 0.000 2.141 446 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.242 446 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.242 446 G C -0.242 174.820 174.900 0.271 0.000 0.982 446 G CA 0.062 45.290 45.100 0.213 0.000 0.662 446 G HN 1.347 nan 8.290 nan 0.000 0.527 447 L N 1.370 122.756 121.223 0.272 0.000 2.361 447 L HA 0.660 5.000 4.340 -0.000 0.000 0.278 447 L C 0.218 177.180 176.870 0.154 0.000 1.113 447 L CA -0.379 54.623 54.840 0.271 0.000 0.849 447 L CB 1.307 43.468 42.059 0.171 0.000 1.155 447 L HN 0.092 nan 8.230 nan 0.000 0.452 448 V N 4.719 124.719 119.914 0.143 0.000 2.628 448 V HA 0.786 4.906 4.120 -0.000 0.000 0.306 448 V C 0.294 176.425 176.094 0.063 0.000 1.045 448 V CA 0.075 62.422 62.300 0.079 0.000 0.905 448 V CB 1.855 33.718 31.823 0.067 0.000 0.997 448 V HN 1.003 nan 8.190 nan 0.000 0.436 449 T N 0.048 114.613 114.554 0.019 0.000 2.716 449 T HA 0.381 4.731 4.350 -0.000 0.000 0.286 449 T C 0.330 175.020 174.700 -0.016 0.000 1.052 449 T CA -0.280 61.820 62.100 0.001 0.000 1.024 449 T CB 1.879 70.720 68.868 -0.044 0.000 1.349 449 T HN 0.294 nan 8.240 nan 0.000 0.525 450 S N -0.219 115.467 115.700 -0.023 0.000 2.540 450 S HA 0.367 4.837 4.470 -0.000 0.000 0.218 450 S C 0.560 175.120 174.600 -0.066 0.000 0.977 450 S CA -0.498 57.688 58.200 -0.023 0.000 0.918 450 S CB -0.573 62.633 63.200 0.010 0.000 0.806 450 S HN 0.459 nan 8.310 nan 0.000 0.496 451 L N 3.140 124.287 121.223 -0.127 0.000 2.426 451 L HA 0.248 4.588 4.340 -0.000 0.000 0.271 451 L C -2.201 174.569 176.870 -0.166 0.000 1.169 451 L CA -1.774 52.933 54.840 -0.222 0.000 0.836 451 L CB 0.069 41.836 42.059 -0.486 0.000 1.112 451 L HN -0.020 nan 8.230 nan 0.000 0.465 452 P HA 0.026 nan 4.420 nan 0.000 0.274 452 P C -0.976 176.303 177.300 -0.035 0.000 1.237 452 P CA -0.575 62.404 63.100 -0.201 0.000 0.793 452 P CB 0.447 31.873 31.700 -0.456 0.000 0.977 453 Q N 0.509 120.279 119.800 -0.051 0.000 2.269 453 Q HA 0.364 4.704 4.340 -0.000 0.000 0.300 453 Q C 0.233 176.209 176.000 -0.040 0.000 1.070 453 Q CA 0.989 56.778 55.803 -0.024 0.000 0.957 453 Q CB -0.417 28.298 28.738 -0.038 0.000 1.131 453 Q HN 0.765 nan 8.270 nan 0.000 0.377 454 G N 1.683 110.464 108.800 -0.032 0.000 2.356 454 G HA2 0.083 4.043 3.960 -0.000 0.000 0.288 454 G HA3 0.083 4.043 3.960 -0.000 0.000 0.288 454 G C -1.615 173.171 174.900 -0.190 0.000 1.302 454 G CA -0.519 44.486 45.100 -0.158 0.000 0.887 454 G HN 0.508 nan 8.290 nan 0.000 0.521 455 S N -0.715 114.780 115.700 -0.341 0.000 2.472 455 S HA 0.775 5.245 4.470 -0.000 0.000 0.303 455 S C -1.429 172.896 174.600 -0.458 0.000 1.099 455 S CA -0.416 57.626 58.200 -0.264 0.000 1.077 455 S CB 0.635 63.738 63.200 -0.162 0.000 1.031 455 S HN 0.468 nan 8.310 nan 0.000 0.487 456 Y N 2.856 123.081 120.300 -0.125 0.000 2.341 456 Y HA 0.443 4.993 4.550 -0.000 0.000 0.338 456 Y C 0.563 176.492 175.900 0.049 0.000 0.965 456 Y CA -1.084 56.995 58.100 -0.035 0.000 1.108 456 Y CB 1.090 39.518 38.460 -0.053 0.000 1.180 456 Y HN 0.530 nan 8.280 nan 0.000 0.458 457 N N 1.508 120.344 118.700 0.226 0.000 2.515 457 N HA 0.051 4.791 4.740 -0.000 0.000 0.279 457 N C -0.942 174.754 175.510 0.309 0.000 1.164 457 N CA -0.490 52.683 53.050 0.205 0.000 0.982 457 N CB 0.901 39.447 38.487 0.100 0.000 1.170 457 N HN 0.674 nan 8.380 nan 0.000 0.474 458 D N 0.494 121.030 120.400 0.227 0.000 2.371 458 D HA 0.040 4.680 4.640 -0.000 0.000 0.256 458 D C 1.045 177.341 176.300 -0.006 0.000 1.193 458 D CA -0.252 53.786 54.000 0.063 0.000 0.881 458 D CB 0.745 41.553 40.800 0.012 0.000 1.143 458 D HN 0.130 nan 8.370 nan 0.000 0.473 459 V N 4.274 124.150 119.914 -0.062 0.000 2.453 459 V HA -0.230 3.890 4.120 -0.000 0.000 0.252 459 V C 2.201 178.260 176.094 -0.058 0.000 1.068 459 V CA 1.390 63.661 62.300 -0.049 0.000 1.070 459 V CB -0.515 31.265 31.823 -0.072 0.000 0.664 459 V HN 0.659 nan 8.190 nan 0.000 0.461 460 L N 0.227 121.398 121.223 -0.087 0.000 2.610 460 L HA 0.205 4.545 4.340 -0.000 0.000 0.232 460 L C 1.827 178.678 176.870 -0.032 0.000 1.149 460 L CA 0.859 55.660 54.840 -0.065 0.000 0.872 460 L CB -0.570 41.438 42.059 -0.084 0.000 0.992 460 L HN 0.530 nan 8.230 nan 0.000 0.447 461 G N -0.176 108.613 108.800 -0.019 0.000 2.187 461 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.261 461 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.261 461 G C 0.981 175.886 174.900 0.008 0.000 1.000 461 G CA 0.298 45.400 45.100 0.003 0.000 0.718 461 G HN 0.716 nan 8.290 nan 0.000 0.519 462 G N -1.774 107.028 108.800 0.002 0.000 2.175 462 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.244 462 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.244 462 G C 1.163 176.069 174.900 0.010 0.000 0.982 462 G CA 0.956 46.063 45.100 0.013 0.000 0.641 462 G HN 1.477 nan 8.290 nan 0.000 0.527 463 L N 0.268 121.493 121.223 0.002 0.000 2.051 463 L HA 0.088 4.428 4.340 -0.000 0.000 0.214 463 L C 2.005 178.883 176.870 0.012 0.000 1.076 463 L CA 2.443 57.288 54.840 0.009 0.000 0.758 463 L CB -0.128 41.934 42.059 0.006 0.000 0.890 463 L HN 0.435 nan 8.230 nan 0.000 0.433 464 L N -0.222 121.002 121.223 0.001 0.000 3.073 464 L HA 0.259 4.599 4.340 -0.000 0.000 0.242 464 L C 0.140 177.019 176.870 0.015 0.000 1.317 464 L CA -0.210 54.635 54.840 0.009 0.000 1.081 464 L CB -0.752 41.306 42.059 -0.002 0.000 1.456 464 L HN 0.330 nan 8.230 nan 0.000 0.525 465 N N -0.168 118.545 118.700 0.022 0.000 2.735 465 N HA -0.170 4.570 4.740 -0.000 0.000 0.248 465 N C 0.631 176.168 175.510 0.044 0.000 1.083 465 N CA 0.658 53.729 53.050 0.036 0.000 0.703 465 N CB -0.945 37.567 38.487 0.043 0.000 1.005 465 N HN 0.640 nan 8.380 nan 0.000 0.550 466 G N -0.004 108.810 108.800 0.023 0.000 2.580 466 G HA2 0.497 4.456 3.960 -0.000 0.000 0.278 466 G HA3 0.497 4.456 3.960 -0.000 0.000 0.278 466 G C 0.141 175.097 174.900 0.093 0.000 1.212 466 G CA -0.236 44.879 45.100 0.024 0.000 0.939 466 G HN 0.424 nan 8.290 nan 0.000 0.513 467 N N -1.607 117.205 118.700 0.186 0.000 2.831 467 N HA 0.349 5.089 4.740 -0.000 0.000 0.276 467 N C -0.848 174.840 175.510 0.296 0.000 1.416 467 N CA -0.593 52.573 53.050 0.193 0.000 0.799 467 N CB 1.183 39.767 38.487 0.162 0.000 1.554 467 N HN 0.337 nan 8.380 nan 0.000 0.541 468 T N 0.579 115.200 114.554 0.113 0.000 2.882 468 T HA 0.427 4.777 4.350 -0.000 0.000 0.287 468 T C -0.260 174.257 174.700 -0.304 0.000 1.014 468 T CA -0.264 61.853 62.100 0.028 0.000 1.049 468 T CB 0.516 69.378 68.868 -0.011 0.000 1.001 468 T HN 0.396 nan 8.240 nan 0.000 0.525 469 L N 1.553 122.478 121.223 -0.497 0.000 2.385 469 L HA 0.559 4.899 4.340 -0.000 0.000 0.273 469 L C -0.689 175.965 176.870 -0.360 0.000 0.990 469 L CA -0.150 54.210 54.840 -0.800 0.000 0.821 469 L CB 2.152 43.245 42.059 -1.610 0.000 1.279 469 L HN 0.551 nan 8.230 nan 0.000 0.412 470 S N 3.615 119.134 115.700 -0.301 0.000 2.438 470 S HA 0.656 5.126 4.470 -0.000 0.000 0.316 470 S C -0.758 173.775 174.600 -0.111 0.000 1.084 470 S CA -0.532 57.582 58.200 -0.143 0.000 1.107 470 S CB 1.334 64.470 63.200 -0.106 0.000 0.981 470 S HN 0.367 nan 8.310 nan 0.000 0.466 471 V N 3.539 123.431 119.914 -0.035 0.000 2.384 471 V HA 0.634 4.754 4.120 -0.000 0.000 0.287 471 V C 0.972 177.057 176.094 -0.014 0.000 1.020 471 V CA -0.467 61.818 62.300 -0.025 0.000 0.850 471 V CB 1.303 33.132 31.823 0.010 0.000 0.987 471 V HN 0.919 nan 8.190 nan 0.000 0.436 472 G N 3.367 112.154 108.800 -0.021 0.000 2.630 472 G HA2 0.434 4.394 3.960 -0.000 0.000 0.223 472 G HA3 0.434 4.394 3.960 -0.000 0.000 0.223 472 G C 0.261 175.151 174.900 -0.017 0.000 1.434 472 G CA -0.009 45.080 45.100 -0.018 0.000 1.057 472 G HN 0.823 nan 8.290 nan 0.000 0.570 473 S N -1.522 114.169 115.700 -0.014 0.000 2.580 473 S HA 0.447 4.917 4.470 -0.000 0.000 0.274 473 S C 1.175 175.769 174.600 -0.010 0.000 1.329 473 S CA 0.502 58.694 58.200 -0.013 0.000 1.036 473 S CB 1.053 64.246 63.200 -0.010 0.000 0.919 473 S HN 2.312 nan 8.310 nan 0.000 0.515 474 G N 1.177 109.970 108.800 -0.012 0.000 2.148 474 G HA2 0.071 4.031 3.960 -0.000 0.000 0.254 474 G HA3 0.071 4.031 3.960 -0.000 0.000 0.254 474 G C 1.149 176.043 174.900 -0.009 0.000 0.981 474 G CA 0.455 45.551 45.100 -0.007 0.000 0.670 474 G HN 2.393 nan 8.290 nan 0.000 0.528 475 G N -1.120 107.668 108.800 -0.021 0.000 2.168 475 G HA2 0.129 4.089 3.960 -0.000 0.000 0.263 475 G HA3 0.129 4.089 3.960 -0.000 0.000 0.263 475 G C 0.854 175.740 174.900 -0.024 0.000 0.977 475 G CA 1.264 46.344 45.100 -0.033 0.000 0.659 475 G HN 2.362 nan 8.290 nan 0.000 0.533 476 A N 0.099 122.915 122.820 -0.007 0.000 2.484 476 A HA 0.714 5.034 4.320 -0.000 0.000 0.268 476 A C 0.941 178.522 177.584 -0.005 0.000 1.114 476 A CA 1.062 53.104 52.037 0.009 0.000 0.780 476 A CB 0.238 19.248 19.000 0.018 0.000 1.061 476 A HN 2.056 nan 8.150 nan 0.000 0.505 477 A N 3.179 125.999 122.820 0.000 0.000 2.327 477 A HA 0.563 4.883 4.320 -0.000 0.000 0.283 477 A C 0.842 178.444 177.584 0.030 0.000 1.127 477 A CA -0.130 51.892 52.037 -0.025 0.000 0.810 477 A CB 0.273 19.235 19.000 -0.063 0.000 1.066 477 A HN 0.979 nan 8.150 nan 0.000 0.492 478 S N 1.138 116.841 115.700 0.005 0.000 2.568 478 S HA 0.054 4.524 4.470 -0.000 0.000 0.282 478 S C 0.592 175.277 174.600 0.142 0.000 1.338 478 S CA -0.331 57.894 58.200 0.042 0.000 1.045 478 S CB -0.286 62.915 63.200 0.002 0.000 0.873 478 S HN 0.773 nan 8.310 nan 0.000 0.516 479 N N 2.151 120.913 118.700 0.103 0.000 2.412 479 N HA 0.321 5.061 4.740 -0.000 0.000 0.254 479 N C -0.525 175.091 175.510 0.177 0.000 1.232 479 N CA 0.552 53.654 53.050 0.087 0.000 0.880 479 N CB 0.194 38.699 38.487 0.030 0.000 1.076 479 N HN 0.518 nan 8.380 nan 0.000 0.458 480 F N -1.838 118.060 119.950 -0.086 0.000 2.686 480 F HA 0.474 5.001 4.527 -0.000 0.000 0.311 480 F C -1.031 174.723 175.800 -0.076 0.000 1.128 480 F CA -1.104 56.849 58.000 -0.077 0.000 0.946 480 F CB 1.141 40.086 39.000 -0.091 0.000 1.336 480 F HN 0.040 nan 8.300 nan 0.000 0.457 481 T N 3.092 117.684 114.554 0.063 0.000 2.771 481 T HA 0.501 4.851 4.350 -0.000 0.000 0.281 481 T C -1.188 173.562 174.700 0.083 0.000 0.982 481 T CA -0.332 61.750 62.100 -0.030 0.000 0.978 481 T CB 1.239 70.120 68.868 0.021 0.000 0.930 481 T HN 0.647 nan 8.240 nan 0.000 0.447 482 L N 4.626 125.823 121.223 -0.045 0.000 2.259 482 L HA 0.674 5.013 4.340 -0.000 0.000 0.288 482 L C 0.520 177.419 176.870 0.048 0.000 1.051 482 L CA -0.509 54.368 54.840 0.062 0.000 0.824 482 L CB -0.296 41.747 42.059 -0.027 0.000 1.206 482 L HN 0.779 nan 8.230 nan 0.000 0.429 483 A N 4.336 127.205 122.820 0.082 0.000 2.536 483 A HA 0.505 4.825 4.320 -0.000 0.000 0.234 483 A C 0.611 178.228 177.584 0.054 0.000 1.076 483 A CA 0.265 52.338 52.037 0.061 0.000 0.769 483 A CB -0.143 18.896 19.000 0.065 0.000 1.020 483 A HN 1.125 nan 8.150 nan 0.000 0.508 484 A N 0.311 123.160 122.820 0.047 0.000 2.511 484 A HA 0.486 4.806 4.320 -0.000 0.000 0.242 484 A C 1.656 179.275 177.584 0.059 0.000 1.069 484 A CA 0.670 52.737 52.037 0.050 0.000 0.763 484 A CB -0.892 18.134 19.000 0.044 0.000 1.001 484 A HN 2.773 nan 8.150 nan 0.000 0.498 485 G N 1.759 110.601 108.800 0.071 0.000 2.187 485 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.261 485 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.261 485 G C 0.820 175.764 174.900 0.074 0.000 1.000 485 G CA 0.838 45.988 45.100 0.083 0.000 0.718 485 G HN 1.911 nan 8.290 nan 0.000 0.519 486 G N -0.852 107.990 108.800 0.069 0.000 2.442 486 G HA2 0.564 4.524 3.960 -0.000 0.000 0.249 486 G HA3 0.564 4.524 3.960 -0.000 0.000 0.249 486 G C -0.162 174.768 174.900 0.050 0.000 1.263 486 G CA 0.764 45.901 45.100 0.061 0.000 0.846 486 G HN 0.691 nan 8.290 nan 0.000 0.555 487 T N 0.379 114.938 114.554 0.009 0.000 3.011 487 T HA 0.636 4.986 4.350 -0.000 0.000 0.303 487 T C -0.347 174.263 174.700 -0.150 0.000 0.997 487 T CA -0.080 61.993 62.100 -0.044 0.000 1.007 487 T CB 1.623 70.477 68.868 -0.023 0.000 1.017 487 T HN 1.045 nan 8.240 nan 0.000 0.443 488 A N 2.570 125.195 122.820 -0.324 0.000 2.414 488 A HA 0.883 5.203 4.320 -0.000 0.000 0.306 488 A C -1.106 175.885 177.584 -0.989 0.000 1.054 488 A CA -0.715 50.938 52.037 -0.640 0.000 0.724 488 A CB 1.537 20.107 19.000 -0.717 0.000 1.267 488 A HN 0.656 nan 8.150 nan 0.000 0.418 489 V N 2.701 122.072 119.914 -0.906 0.000 2.444 489 V HA 0.509 4.629 4.120 -0.000 0.000 0.294 489 V C -0.980 174.724 176.094 -0.650 0.000 1.022 489 V CA -0.532 61.346 62.300 -0.704 0.000 0.850 489 V CB 1.079 32.695 31.823 -0.345 0.000 0.992 489 V HN 0.831 nan 8.190 nan 0.000 0.426 490 W N 3.898 125.143 121.300 -0.093 0.000 2.689 490 W HA 0.791 5.451 4.660 -0.000 0.000 0.340 490 W C -0.193 176.273 176.519 -0.089 0.000 1.060 490 W CA -0.666 56.631 57.345 -0.081 0.000 1.218 490 W CB 2.063 31.425 29.460 -0.162 0.000 1.410 490 W HN 0.722 nan 8.180 nan 0.000 0.528 491 Q N 0.805 120.731 119.800 0.209 0.000 2.630 491 Q HA 0.656 4.996 4.340 -0.000 0.000 0.295 491 Q C -2.300 173.877 176.000 0.296 0.000 0.944 491 Q CA -1.100 54.792 55.803 0.149 0.000 0.766 491 Q CB 3.216 32.005 28.738 0.086 0.000 1.471 491 Q HN 0.369 nan 8.270 nan 0.000 0.416 492 Y N 0.665 121.022 120.300 0.094 0.000 2.401 492 Y HA 0.572 5.122 4.550 -0.000 0.000 0.330 492 Y C -1.658 174.293 175.900 0.085 0.000 1.071 492 Y CA -0.077 58.109 58.100 0.144 0.000 1.049 492 Y CB 2.364 40.925 38.460 0.168 0.000 1.239 492 Y HN 0.920 nan 8.280 nan 0.000 0.437 493 T N 2.326 116.570 114.554 -0.516 0.000 2.887 493 T HA 1.000 5.350 4.350 -0.000 0.000 0.288 493 T C -0.789 173.602 174.700 -0.516 0.000 1.021 493 T CA -0.461 61.426 62.100 -0.355 0.000 1.000 493 T CB 1.841 70.604 68.868 -0.176 0.000 1.034 493 T HN 1.249 nan 8.240 nan 0.000 0.467 494 A N 1.217 123.900 122.820 -0.228 0.000 2.594 494 A HA 0.837 5.157 4.320 -0.000 0.000 0.296 494 A C -0.147 177.416 177.584 -0.036 0.000 1.056 494 A CA -0.687 51.269 52.037 -0.135 0.000 0.693 494 A CB 0.680 19.647 19.000 -0.056 0.000 1.278 494 A HN 1.728 nan 8.150 nan 0.000 0.408 495 A N 1.152 123.957 122.820 -0.026 0.000 2.565 495 A HA 0.513 4.833 4.320 -0.000 0.000 0.237 495 A C 0.592 178.175 177.584 -0.002 0.000 1.053 495 A CA 0.976 53.006 52.037 -0.011 0.000 0.755 495 A CB -0.487 18.508 19.000 -0.008 0.000 0.980 495 A HN 1.088 nan 8.150 nan 0.000 0.506 496 T N 2.480 117.027 114.554 -0.012 0.000 2.806 496 T HA 0.468 4.818 4.350 -0.000 0.000 0.290 496 T C 1.354 176.037 174.700 -0.029 0.000 0.966 496 T CA 0.188 62.269 62.100 -0.031 0.000 1.060 496 T CB 1.638 70.466 68.868 -0.067 0.000 0.927 496 T HN 0.863 nan 8.240 nan 0.000 0.485 497 A N 3.343 126.152 122.820 -0.020 0.000 1.887 497 A HA 0.189 4.509 4.320 -0.000 0.000 0.212 497 A C 1.361 178.947 177.584 0.003 0.000 1.198 497 A CA 0.469 52.505 52.037 -0.002 0.000 0.628 497 A CB -0.268 18.736 19.000 0.006 0.000 0.847 497 A HN 0.689 nan 8.150 nan 0.000 0.449 498 T N 2.280 116.826 114.554 -0.013 0.000 2.909 498 T HA 0.459 4.809 4.350 -0.000 0.000 0.289 498 T C -2.773 171.922 174.700 -0.009 0.000 1.005 498 T CA -1.180 60.921 62.100 0.003 0.000 1.084 498 T CB 1.035 69.898 68.868 -0.008 0.000 0.975 498 T HN 0.074 nan 8.240 nan 0.000 0.509 499 P HA 0.230 nan 4.420 nan 0.000 0.267 499 P C -0.756 176.576 177.300 0.054 0.000 1.209 499 P CA -0.152 63.024 63.100 0.127 0.000 0.763 499 P CB 0.115 32.016 31.700 0.335 0.000 0.816 500 T N 4.688 119.191 114.554 -0.085 0.000 2.906 500 T HA 0.421 4.771 4.350 -0.000 0.000 0.302 500 T C 0.324 175.070 174.700 0.076 0.000 1.002 500 T CA -0.406 61.644 62.100 -0.084 0.000 0.988 500 T CB 0.350 69.003 68.868 -0.359 0.000 0.972 500 T HN 0.202 nan 8.240 nan 0.000 0.447 501 I N 2.753 123.458 120.570 0.226 0.000 2.396 501 I HA 0.304 4.474 4.170 -0.000 0.000 0.289 501 I C 1.361 177.643 176.117 0.275 0.000 1.056 501 I CA 0.106 61.567 61.300 0.268 0.000 1.365 501 I CB 1.048 39.161 38.000 0.188 0.000 1.407 501 I HN 0.869 nan 8.210 nan 0.000 0.509 502 G N 5.276 114.100 108.800 0.039 0.000 2.784 502 G HA2 0.046 4.006 3.960 -0.000 0.000 0.208 502 G HA3 0.046 4.006 3.960 -0.000 0.000 0.208 502 G C 0.330 175.034 174.900 -0.326 0.000 1.120 502 G CA 0.261 45.196 45.100 -0.275 0.000 0.774 502 G HN 0.638 nan 8.290 nan 0.000 0.528 503 H N -1.172 117.596 119.070 -0.503 0.000 3.068 503 H HA 0.502 5.058 4.556 -0.000 0.000 0.342 503 H C -2.132 172.858 175.328 -0.563 0.000 1.284 503 H CA -0.252 55.552 56.048 -0.407 0.000 1.181 503 H CB 2.196 31.826 29.762 -0.219 0.000 1.898 503 H HN -0.087 nan 8.280 nan 0.000 0.540 504 V N 1.571 120.845 119.914 -1.066 0.000 2.888 504 V HA 0.719 4.839 4.120 -0.000 0.000 0.309 504 V C -0.086 175.814 176.094 -0.324 0.000 1.114 504 V CA -0.127 61.803 62.300 -0.617 0.000 0.940 504 V CB 1.966 33.365 31.823 -0.707 0.000 1.021 504 V HN 0.971 nan 8.190 nan 0.000 0.426 505 G N 3.753 112.555 108.800 0.004 0.000 2.691 505 G HA2 0.665 4.625 3.960 -0.000 0.000 0.298 505 G HA3 0.665 4.625 3.960 -0.000 0.000 0.298 505 G C -3.503 171.505 174.900 0.180 0.000 1.471 505 G CA -0.896 44.307 45.100 0.172 0.000 0.912 505 G HN 0.487 nan 8.290 nan 0.000 0.553 506 P HA 0.262 nan 4.420 nan 0.000 0.274 506 P C 0.559 178.025 177.300 0.277 0.000 1.260 506 P CA -0.409 62.812 63.100 0.202 0.000 0.793 506 P CB 0.875 32.656 31.700 0.135 0.000 1.048 507 M N -0.744 118.922 119.600 0.110 0.000 2.371 507 M HA 0.266 4.745 4.480 -0.000 0.000 0.246 507 M C 0.497 176.495 176.300 -0.504 0.000 1.103 507 M CA 0.549 55.831 55.300 -0.029 0.000 1.010 507 M CB -0.473 32.145 32.600 0.029 0.000 1.457 507 M HN 0.433 nan 8.290 nan 0.000 0.486 508 M N 0.626 120.017 119.600 -0.348 0.000 2.284 508 M HA 0.602 5.082 4.480 -0.000 0.000 0.281 508 M C -2.190 174.014 176.300 -0.161 0.000 1.083 508 M CA -0.216 54.863 55.300 -0.369 0.000 0.965 508 M CB 2.315 34.779 32.600 -0.227 0.000 1.717 508 M HN 0.010 nan 8.290 nan 0.000 0.479 509 A N 3.366 126.118 122.820 -0.114 0.000 2.522 509 A HA 0.580 4.900 4.320 -0.000 0.000 0.291 509 A C -1.950 175.655 177.584 0.035 0.000 1.039 509 A CA -0.979 51.061 52.037 0.004 0.000 0.643 509 A CB 1.406 20.454 19.000 0.080 0.000 1.310 509 A HN 0.921 nan 8.150 nan 0.000 0.436 510 K N 0.216 120.631 120.400 0.024 0.000 2.098 510 K HA 0.721 5.041 4.320 -0.000 0.000 0.244 510 K C -2.706 173.897 176.600 0.005 0.000 1.014 510 K CA -1.664 54.633 56.287 0.017 0.000 0.917 510 K CB 0.188 32.690 32.500 0.003 0.000 1.072 510 K HN 0.299 nan 8.250 nan 0.000 0.477 511 P HA 0.003 nan 4.420 nan 0.000 0.266 511 P C 0.527 177.790 177.300 -0.061 0.000 1.195 511 P CA 0.907 63.963 63.100 -0.074 0.000 0.768 511 P CB 0.596 32.245 31.700 -0.085 0.000 0.838 512 G N 0.556 109.305 108.800 -0.086 0.000 2.234 512 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.235 512 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.235 512 G C -0.000 174.874 174.900 -0.044 0.000 0.997 512 G CA -0.110 44.952 45.100 -0.063 0.000 0.623 512 G HN 0.541 nan 8.290 nan 0.000 0.514 513 V N 2.159 122.057 119.914 -0.028 0.000 2.649 513 V HA 0.499 4.619 4.120 -0.000 0.000 0.292 513 V C 0.915 177.009 176.094 0.000 0.000 1.055 513 V CA 0.444 62.743 62.300 -0.002 0.000 1.023 513 V CB 1.498 33.340 31.823 0.030 0.000 0.992 513 V HN 0.289 nan 8.190 nan 0.000 0.480 514 T N 6.682 121.237 114.554 0.001 0.000 2.749 514 T HA 0.485 4.835 4.350 -0.000 0.000 0.295 514 T C 0.041 174.757 174.700 0.027 0.000 0.936 514 T CA 0.021 62.122 62.100 0.002 0.000 1.060 514 T CB 0.101 68.961 68.868 -0.013 0.000 0.904 514 T HN 0.600 nan 8.240 nan 0.000 0.500 515 I N 0.484 121.073 120.570 0.031 0.000 2.793 515 I HA 0.738 4.908 4.170 -0.000 0.000 0.313 515 I C -0.389 175.717 176.117 -0.018 0.000 0.998 515 I CA -0.788 60.536 61.300 0.040 0.000 1.140 515 I CB 1.875 39.902 38.000 0.045 0.000 1.327 515 I HN 0.308 nan 8.210 nan 0.000 0.491 516 T N 4.935 119.480 114.554 -0.016 0.000 2.792 516 T HA 0.593 4.943 4.350 -0.000 0.000 0.280 516 T C -0.246 174.390 174.700 -0.106 0.000 0.990 516 T CA -0.223 61.847 62.100 -0.050 0.000 0.960 516 T CB 1.150 70.021 68.868 0.005 0.000 0.939 516 T HN 0.391 nan 8.240 nan 0.000 0.439 517 I N 3.466 123.923 120.570 -0.188 0.000 2.354 517 I HA 0.356 4.526 4.170 -0.000 0.000 0.286 517 I C -0.499 175.545 176.117 -0.123 0.000 1.007 517 I CA -0.776 60.370 61.300 -0.256 0.000 1.167 517 I CB 1.237 38.974 38.000 -0.438 0.000 1.320 517 I HN 0.471 nan 8.210 nan 0.000 0.458 518 D N 4.820 125.190 120.400 -0.050 0.000 2.252 518 D HA 0.781 5.421 4.640 -0.000 0.000 0.245 518 D C 0.270 176.533 176.300 -0.062 0.000 1.009 518 D CA -0.024 53.979 54.000 0.005 0.000 0.870 518 D CB 2.582 43.352 40.800 -0.050 0.000 1.251 518 D HN 0.770 nan 8.370 nan 0.000 0.460 519 G N 0.619 109.363 108.800 -0.093 0.000 2.441 519 G HA2 0.275 4.235 3.960 -0.000 0.000 0.225 519 G HA3 0.275 4.235 3.960 -0.000 0.000 0.225 519 G C -1.366 173.312 174.900 -0.369 0.000 1.200 519 G CA -0.630 44.325 45.100 -0.243 0.000 0.947 519 G HN 0.285 nan 8.290 nan 0.000 0.484 520 R N -0.769 119.431 120.500 -0.499 0.000 2.740 520 R HA 0.642 4.982 4.340 -0.000 0.000 0.273 520 R C 0.464 176.423 176.300 -0.568 0.000 0.998 520 R CA -0.123 55.739 56.100 -0.397 0.000 0.900 520 R CB 1.165 31.464 30.300 -0.001 0.000 1.223 520 R HN 2.249 nan 8.270 nan 0.000 0.466 521 G N 1.471 110.069 108.800 -0.336 0.000 2.246 521 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.273 521 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.273 521 G C 0.114 174.993 174.900 -0.035 0.000 1.055 521 G CA 0.205 45.214 45.100 -0.152 0.000 0.851 521 G HN 0.446 nan 8.290 nan 0.000 0.500 522 F N 0.750 120.732 119.950 0.053 0.000 2.615 522 F HA 0.407 4.934 4.527 -0.000 0.000 0.297 522 F C 1.984 178.029 175.800 0.407 0.000 1.124 522 F CA 0.829 58.893 58.000 0.106 0.000 1.451 522 F CB -0.353 38.485 39.000 -0.269 0.000 1.103 522 F HN 1.109 nan 8.300 nan 0.000 0.569 523 G N -0.057 109.000 108.800 0.428 0.000 2.781 523 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.683 523 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.683 523 G C 0.682 175.853 174.900 0.452 0.000 1.390 523 G CA -0.135 45.184 45.100 0.366 0.000 0.850 523 G HN 0.324 nan 8.290 nan 0.000 0.557 524 S N -1.290 114.563 115.700 0.254 0.000 2.486 524 S HA 0.372 4.842 4.470 -0.000 0.000 0.220 524 S C 1.215 175.887 174.600 0.120 0.000 1.011 524 S CA 1.103 59.435 58.200 0.221 0.000 0.921 524 S CB 0.112 63.383 63.200 0.118 0.000 0.785 524 S HN 1.940 nan 8.310 nan 0.000 0.517 525 S N 1.718 117.392 115.700 -0.043 0.000 2.508 525 S HA 0.447 4.917 4.470 -0.000 0.000 0.284 525 S C -0.445 173.690 174.600 -0.775 0.000 1.192 525 S CA -0.967 57.078 58.200 -0.257 0.000 1.070 525 S CB 0.938 64.030 63.200 -0.179 0.000 1.004 525 S HN 0.207 nan 8.310 nan 0.000 0.493 526 K N 1.510 121.426 120.400 -0.806 0.000 2.530 526 K HA 0.147 4.467 4.320 -0.000 0.000 0.280 526 K C 0.899 176.744 176.600 -1.258 0.000 1.004 526 K CA 0.424 55.990 56.287 -1.203 0.000 1.071 526 K CB 0.147 32.352 32.500 -0.491 0.000 0.876 526 K HN 0.842 nan 8.250 nan 0.000 0.487 527 G N 1.696 109.300 108.800 -1.994 0.000 3.194 527 G HA2 0.343 4.303 3.960 -0.000 0.000 0.160 527 G HA3 0.343 4.303 3.960 -0.000 0.000 0.160 527 G C -0.818 173.857 174.900 -0.375 0.000 1.267 527 G CA -0.233 44.315 45.100 -0.919 0.000 0.962 527 G HN 0.498 nan 8.290 nan 0.000 0.612 528 T N -0.310 114.220 114.554 -0.039 0.000 2.893 528 T HA 0.567 4.917 4.350 -0.000 0.000 0.293 528 T C -1.003 173.694 174.700 -0.005 0.000 1.027 528 T CA -0.247 61.809 62.100 -0.072 0.000 0.988 528 T CB 2.110 70.864 68.868 -0.190 0.000 1.043 528 T HN 0.308 nan 8.240 nan 0.000 0.461 529 V N 3.026 122.852 119.914 -0.147 0.000 2.459 529 V HA 0.497 4.617 4.120 -0.000 0.000 0.295 529 V C -1.357 174.558 176.094 -0.298 0.000 1.029 529 V CA -0.872 61.339 62.300 -0.149 0.000 0.874 529 V CB 1.096 32.852 31.823 -0.111 0.000 0.985 529 V HN 0.818 nan 8.190 nan 0.000 0.438 530 Y N 3.672 123.882 120.300 -0.149 0.000 2.335 530 Y HA 0.587 5.137 4.550 -0.000 0.000 0.338 530 Y C -0.382 175.368 175.900 -0.250 0.000 0.977 530 Y CA -0.840 57.208 58.100 -0.086 0.000 1.114 530 Y CB 1.546 39.987 38.460 -0.030 0.000 1.182 530 Y HN 0.530 nan 8.280 nan 0.000 0.463 531 F N 2.853 122.826 119.950 0.038 0.000 2.300 531 F HA 0.517 5.044 4.527 -0.000 0.000 0.364 531 F C 0.999 176.848 175.800 0.082 0.000 1.090 531 F CA -0.157 57.812 58.000 -0.052 0.000 1.200 531 F CB 0.559 39.387 39.000 -0.287 0.000 1.493 531 F HN 0.825 nan 8.300 nan 0.000 0.518 532 G N 2.000 111.002 108.800 0.337 0.000 2.536 532 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.277 532 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.277 532 G C 1.141 176.200 174.900 0.265 0.000 1.155 532 G CA 0.406 45.730 45.100 0.372 0.000 0.960 532 G HN 0.671 nan 8.290 nan 0.000 0.544 533 T N -1.648 113.058 114.554 0.254 0.000 3.044 533 T HA 0.383 4.733 4.350 -0.000 0.000 0.250 533 T C 1.102 175.964 174.700 0.271 0.000 1.081 533 T CA 1.543 63.775 62.100 0.220 0.000 1.040 533 T CB -0.005 68.955 68.868 0.153 0.000 0.962 533 T HN 0.843 nan 8.240 nan 0.000 0.506 534 T N 3.375 118.069 114.554 0.234 0.000 2.779 534 T HA 0.599 4.949 4.350 -0.000 0.000 0.296 534 T C 0.251 175.025 174.700 0.123 0.000 0.938 534 T CA -0.418 61.773 62.100 0.153 0.000 1.119 534 T CB 0.707 69.616 68.868 0.068 0.000 0.891 534 T HN 0.535 nan 8.240 nan 0.000 0.526 535 A N 3.709 126.529 122.820 -0.000 0.000 2.309 535 A HA 0.666 4.986 4.320 -0.000 0.000 0.298 535 A C -0.225 177.242 177.584 -0.196 0.000 1.165 535 A CA -0.584 51.269 52.037 -0.306 0.000 0.821 535 A CB 0.598 19.409 19.000 -0.316 0.000 1.102 535 A HN 0.679 nan 8.150 nan 0.000 0.500 536 V N 2.249 122.021 119.914 -0.237 0.000 2.588 536 V HA 0.765 4.885 4.120 -0.000 0.000 0.304 536 V C 0.030 176.051 176.094 -0.122 0.000 1.042 536 V CA 0.244 62.479 62.300 -0.109 0.000 0.877 536 V CB 1.593 33.424 31.823 0.014 0.000 0.996 536 V HN 1.396 nan 8.190 nan 0.000 0.425 537 S N 2.485 118.132 115.700 -0.089 0.000 2.636 537 S HA 0.931 5.401 4.470 -0.000 0.000 0.268 537 S C 0.003 174.562 174.600 -0.067 0.000 1.159 537 S CA 0.300 58.449 58.200 -0.086 0.000 0.815 537 S CB 1.440 64.569 63.200 -0.119 0.000 1.130 537 S HN 2.295 nan 8.310 nan 0.000 0.471 538 G N 1.390 110.146 108.800 -0.073 0.000 2.509 538 G HA2 0.116 4.076 3.960 -0.000 0.000 0.256 538 G HA3 0.116 4.076 3.960 -0.000 0.000 0.256 538 G C 1.063 175.939 174.900 -0.039 0.000 1.152 538 G CA 1.062 46.126 45.100 -0.060 0.000 0.951 538 G HN 1.997 nan 8.290 nan 0.000 0.559 539 A N -0.898 121.901 122.820 -0.034 0.000 1.933 539 A HA 0.092 4.412 4.320 -0.000 0.000 0.218 539 A C 1.945 179.518 177.584 -0.019 0.000 1.175 539 A CA 2.553 54.575 52.037 -0.025 0.000 0.628 539 A CB -0.591 18.393 19.000 -0.026 0.000 0.814 539 A HN 0.662 nan 8.150 nan 0.000 0.444 540 D N -0.110 120.274 120.400 -0.026 0.000 2.265 540 D HA -0.055 4.585 4.640 -0.000 0.000 0.208 540 D C 0.530 176.826 176.300 -0.006 0.000 0.977 540 D CA 0.659 54.644 54.000 -0.027 0.000 0.871 540 D CB -0.234 40.539 40.800 -0.046 0.000 0.925 540 D HN 0.465 nan 8.370 nan 0.000 0.485 541 I N 1.744 122.322 120.570 0.012 0.000 2.260 541 I HA -0.013 4.157 4.170 -0.000 0.000 0.297 541 I C 1.691 177.836 176.117 0.046 0.000 1.143 541 I CA -0.045 61.286 61.300 0.052 0.000 1.271 541 I CB 0.714 38.779 38.000 0.109 0.000 1.461 541 I HN -0.086 nan 8.210 nan 0.000 0.530 542 T N 0.641 115.211 114.554 0.026 0.000 2.962 542 T HA -0.070 4.280 4.350 -0.000 0.000 0.270 542 T C 0.780 175.500 174.700 0.034 0.000 1.088 542 T CA 0.511 62.621 62.100 0.017 0.000 1.127 542 T CB 0.158 69.026 68.868 -0.001 0.000 0.883 542 T HN 0.464 nan 8.240 nan 0.000 0.493 543 S N -0.605 115.129 115.700 0.056 0.000 2.535 543 S HA 0.498 4.967 4.470 -0.000 0.000 0.272 543 S C -2.570 172.116 174.600 0.144 0.000 1.149 543 S CA -0.947 57.300 58.200 0.077 0.000 0.888 543 S CB 1.474 64.690 63.200 0.027 0.000 1.110 543 S HN 0.478 nan 8.310 nan 0.000 0.463 544 W N 5.146 126.429 121.300 -0.029 0.000 3.211 544 W HA 0.557 5.217 4.660 -0.000 0.000 0.335 544 W C -1.360 175.170 176.519 0.018 0.000 1.113 544 W CA -0.564 56.767 57.345 -0.024 0.000 1.235 544 W CB 1.467 30.904 29.460 -0.038 0.000 1.365 544 W HN 1.011 nan 8.180 nan 0.000 0.476 545 E N 1.497 121.735 120.200 0.064 0.000 2.447 545 E HA 0.212 4.562 4.350 -0.000 0.000 0.279 545 E C -0.282 176.398 176.600 0.133 0.000 1.053 545 E CA -0.612 55.899 56.400 0.185 0.000 0.840 545 E CB 1.596 31.366 29.700 0.117 0.000 1.409 545 E HN 0.125 nan 8.360 nan 0.000 0.461 546 D N -0.052 120.443 120.400 0.160 0.000 2.133 546 D HA -0.193 4.447 4.640 -0.000 0.000 0.195 546 D C 1.659 177.939 176.300 -0.034 0.000 0.997 546 D CA 2.895 56.955 54.000 0.100 0.000 0.840 546 D CB 0.104 40.935 40.800 0.051 0.000 0.947 546 D HN 0.584 nan 8.370 nan 0.000 0.452 547 T N -3.570 110.985 114.554 0.002 0.000 3.040 547 T HA 0.117 4.467 4.350 -0.000 0.000 0.250 547 T C 0.578 175.339 174.700 0.101 0.000 1.058 547 T CA -0.396 61.679 62.100 -0.041 0.000 0.988 547 T CB 0.384 69.233 68.868 -0.031 0.000 0.993 547 T HN 0.198 nan 8.240 nan 0.000 0.519 548 Q N 0.109 119.989 119.800 0.134 0.000 2.353 548 Q HA 0.640 4.980 4.340 -0.000 0.000 0.275 548 Q C -2.167 173.726 176.000 -0.178 0.000 1.029 548 Q CA -0.964 54.856 55.803 0.028 0.000 0.848 548 Q CB 1.994 30.722 28.738 -0.016 0.000 1.390 548 Q HN 0.443 nan 8.270 nan 0.000 0.401 549 I N 2.304 122.676 120.570 -0.331 0.000 2.582 549 I HA 0.485 4.655 4.170 -0.000 0.000 0.292 549 I C -1.012 174.958 176.117 -0.246 0.000 1.066 549 I CA -0.919 60.108 61.300 -0.455 0.000 1.053 549 I CB 2.431 39.901 38.000 -0.883 0.000 1.241 549 I HN 0.461 nan 8.210 nan 0.000 0.421 550 K N 4.424 124.743 120.400 -0.135 0.000 2.483 550 K HA 0.665 4.985 4.320 -0.000 0.000 0.256 550 K C -1.449 175.128 176.600 -0.038 0.000 0.961 550 K CA -0.404 55.839 56.287 -0.074 0.000 0.873 550 K CB 2.175 34.651 32.500 -0.040 0.000 1.107 550 K HN 0.368 nan 8.250 nan 0.000 0.432 551 V N 3.310 123.203 119.914 -0.036 0.000 2.876 551 V HA 0.516 4.636 4.120 -0.000 0.000 0.312 551 V C -1.461 174.637 176.094 0.006 0.000 1.085 551 V CA -0.849 61.453 62.300 0.004 0.000 0.945 551 V CB 1.834 33.679 31.823 0.036 0.000 1.017 551 V HN 0.632 nan 8.190 nan 0.000 0.428 552 K N 5.907 126.295 120.400 -0.020 0.000 2.205 552 K HA 0.508 4.828 4.320 -0.000 0.000 0.279 552 K C -0.525 175.975 176.600 -0.166 0.000 1.027 552 K CA -0.443 55.805 56.287 -0.064 0.000 0.932 552 K CB 1.728 34.188 32.500 -0.066 0.000 1.032 552 K HN 0.622 nan 8.250 nan 0.000 0.466 553 I N 5.088 125.524 120.570 -0.223 0.000 2.587 553 I HA -0.001 4.169 4.170 -0.000 0.000 0.284 553 I C -1.768 174.067 176.117 -0.470 0.000 1.134 553 I CA -1.738 59.260 61.300 -0.503 0.000 1.410 553 I CB 0.144 37.975 38.000 -0.283 0.000 1.392 553 I HN 0.309 nan 8.210 nan 0.000 0.545 554 P HA 0.025 nan 4.420 nan 0.000 0.270 554 P C -0.483 176.636 177.300 -0.302 0.000 1.223 554 P CA -0.478 62.375 63.100 -0.412 0.000 0.785 554 P CB 0.636 32.083 31.700 -0.422 0.000 0.923 555 A N 2.188 124.898 122.820 -0.183 0.000 3.051 555 A HA 0.346 4.666 4.320 -0.000 0.000 0.257 555 A C 0.660 178.186 177.584 -0.097 0.000 1.785 555 A CA -0.354 51.613 52.037 -0.118 0.000 1.420 555 A CB -1.551 17.404 19.000 -0.075 0.000 1.063 555 A HN 0.412 nan 8.150 nan 0.000 0.630 556 V N -1.889 117.944 119.914 -0.134 0.000 2.973 556 V HA 0.835 4.955 4.120 -0.000 0.000 0.314 556 V C 0.741 176.852 176.094 0.029 0.000 1.066 556 V CA -0.838 61.416 62.300 -0.077 0.000 1.021 556 V CB 0.729 32.424 31.823 -0.213 0.000 1.076 556 V HN 0.859 nan 8.190 nan 0.000 0.462 557 A N 1.673 124.566 122.820 0.121 0.000 2.466 557 A HA 0.552 4.872 4.320 -0.000 0.000 0.238 557 A C 0.979 178.698 177.584 0.225 0.000 1.074 557 A CA 0.357 52.483 52.037 0.149 0.000 0.774 557 A CB -0.589 18.500 19.000 0.149 0.000 1.015 557 A HN 1.990 nan 8.150 nan 0.000 0.498 558 G N -0.502 108.389 108.800 0.151 0.000 2.491 558 G HA2 0.581 4.540 3.960 -0.000 0.000 0.238 558 G HA3 0.581 4.540 3.960 -0.000 0.000 0.238 558 G C 0.424 175.421 174.900 0.162 0.000 1.277 558 G CA 0.554 45.748 45.100 0.157 0.000 0.851 558 G HN 1.979 nan 8.290 nan 0.000 0.573 559 G N 0.324 109.220 108.800 0.159 0.000 2.343 559 G HA2 0.254 4.214 3.960 -0.000 0.000 0.289 559 G HA3 0.254 4.214 3.960 -0.000 0.000 0.289 559 G C -1.382 173.477 174.900 -0.068 0.000 1.295 559 G CA -0.914 44.167 45.100 -0.033 0.000 0.869 559 G HN 0.797 nan 8.290 nan 0.000 0.522 560 N N -0.470 118.080 118.700 -0.250 0.000 2.419 560 N HA 0.719 5.459 4.740 -0.000 0.000 0.277 560 N C -1.367 173.977 175.510 -0.276 0.000 1.006 560 N CA -0.224 52.750 53.050 -0.126 0.000 0.923 560 N CB 0.792 39.236 38.487 -0.072 0.000 1.140 560 N HN 0.446 nan 8.380 nan 0.000 0.488 561 Y N 0.743 121.176 120.300 0.221 0.000 2.570 561 Y HA 0.461 5.011 4.550 -0.000 0.000 0.345 561 Y C -0.119 175.910 175.900 0.215 0.000 1.014 561 Y CA -1.115 57.127 58.100 0.237 0.000 1.063 561 Y CB 1.455 40.119 38.460 0.339 0.000 1.272 561 Y HN 0.405 nan 8.280 nan 0.000 0.477 562 N N 2.081 120.967 118.700 0.310 0.000 2.438 562 N HA 0.429 5.169 4.740 -0.000 0.000 0.282 562 N C -0.921 174.656 175.510 0.112 0.000 1.037 562 N CA -0.301 52.861 53.050 0.187 0.000 0.942 562 N CB 1.141 39.698 38.487 0.116 0.000 1.136 562 N HN 0.484 nan 8.380 nan 0.000 0.481 563 I N 1.079 121.676 120.570 0.045 0.000 2.428 563 I HA 0.384 4.554 4.170 -0.000 0.000 0.296 563 I C 0.384 176.460 176.117 -0.067 0.000 0.985 563 I CA -0.511 60.692 61.300 -0.161 0.000 1.260 563 I CB 1.356 39.147 38.000 -0.349 0.000 1.389 563 I HN 0.265 nan 8.210 nan 0.000 0.484 564 K N 4.860 125.202 120.400 -0.097 0.000 2.557 564 K HA 0.618 4.938 4.320 -0.000 0.000 0.261 564 K C -1.605 175.027 176.600 0.053 0.000 0.932 564 K CA -0.583 55.705 56.287 0.001 0.000 0.829 564 K CB 2.750 35.257 32.500 0.012 0.000 1.358 564 K HN 0.470 nan 8.250 nan 0.000 0.430 565 V N -0.711 119.238 119.914 0.058 0.000 3.046 565 V HA 1.016 5.136 4.120 -0.000 0.000 0.316 565 V C -1.198 175.031 176.094 0.224 0.000 1.104 565 V CA -0.627 61.733 62.300 0.101 0.000 1.006 565 V CB 1.633 33.363 31.823 -0.155 0.000 1.058 565 V HN 0.896 nan 8.190 nan 0.000 0.440 566 A N 2.339 125.350 122.820 0.319 0.000 2.422 566 A HA 0.811 5.131 4.320 -0.000 0.000 0.302 566 A C -0.372 177.406 177.584 0.323 0.000 1.041 566 A CA -0.677 51.533 52.037 0.289 0.000 0.708 566 A CB 1.256 20.428 19.000 0.287 0.000 1.257 566 A HN 1.344 nan 8.150 nan 0.000 0.414 567 N N 1.461 120.327 118.700 0.276 0.000 2.322 567 N HA 0.401 5.141 4.740 -0.000 0.000 0.270 567 N C 1.197 176.722 175.510 0.026 0.000 1.286 567 N CA 0.114 53.307 53.050 0.238 0.000 0.948 567 N CB 0.204 38.838 38.487 0.245 0.000 1.164 567 N HN 0.700 nan 8.380 nan 0.000 0.551 568 A N -0.834 121.942 122.820 -0.074 0.000 1.978 568 A HA -0.020 4.300 4.320 -0.000 0.000 0.220 568 A C 2.054 179.612 177.584 -0.043 0.000 1.170 568 A CA 2.059 54.025 52.037 -0.119 0.000 0.636 568 A CB -1.419 17.495 19.000 -0.143 0.000 0.810 568 A HN 0.862 nan 8.150 nan 0.000 0.448 569 A N -2.207 120.614 122.820 0.001 0.000 2.167 569 A HA 0.388 4.708 4.320 -0.000 0.000 0.214 569 A C 1.885 179.485 177.584 0.025 0.000 1.151 569 A CA 1.363 53.408 52.037 0.013 0.000 0.735 569 A CB -0.698 18.317 19.000 0.024 0.000 0.802 569 A HN 1.862 nan 8.150 nan 0.000 0.467 570 G N -1.996 106.830 108.800 0.043 0.000 2.179 570 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.220 570 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.220 570 G C 0.319 175.261 174.900 0.070 0.000 0.990 570 G CA 0.209 45.344 45.100 0.059 0.000 0.646 570 G HN 0.587 nan 8.290 nan 0.000 0.517 571 T N 2.014 116.613 114.554 0.076 0.000 2.799 571 T HA 0.574 4.924 4.350 -0.000 0.000 0.296 571 T C 0.780 175.539 174.700 0.100 0.000 0.947 571 T CA 0.668 62.812 62.100 0.074 0.000 1.141 571 T CB 1.423 70.334 68.868 0.071 0.000 0.891 571 T HN 1.253 nan 8.240 nan 0.000 0.533 572 A N 3.735 126.596 122.820 0.068 0.000 2.304 572 A HA 0.679 4.999 4.320 -0.000 0.000 0.271 572 A C 0.860 178.487 177.584 0.071 0.000 1.091 572 A CA -0.700 51.377 52.037 0.067 0.000 0.812 572 A CB 0.423 19.421 19.000 -0.002 0.000 1.056 572 A HN 0.865 nan 8.150 nan 0.000 0.489 573 S N 1.243 116.996 115.700 0.088 0.000 2.677 573 S HA 0.431 4.901 4.470 -0.000 0.000 0.290 573 S C 0.162 174.795 174.600 0.055 0.000 1.124 573 S CA -0.525 57.729 58.200 0.090 0.000 1.017 573 S CB 0.259 63.554 63.200 0.159 0.000 1.215 573 S HN 0.929 nan 8.310 nan 0.000 0.524 574 N N -0.091 118.645 118.700 0.060 0.000 2.424 574 N HA 0.233 4.973 4.740 -0.000 0.000 0.257 574 N C -0.474 175.080 175.510 0.073 0.000 1.250 574 N CA -0.505 52.575 53.050 0.051 0.000 0.946 574 N CB 0.277 38.793 38.487 0.048 0.000 1.175 574 N HN 0.430 nan 8.380 nan 0.000 0.477 575 V N 0.688 120.637 119.914 0.058 0.000 2.686 575 V HA 0.104 4.223 4.120 -0.000 0.000 0.295 575 V C -0.824 175.341 176.094 0.118 0.000 1.057 575 V CA -0.405 61.937 62.300 0.070 0.000 1.012 575 V CB 0.141 31.986 31.823 0.037 0.000 1.006 575 V HN 0.671 nan 8.190 nan 0.000 0.477 576 Y N 4.641 124.943 120.300 0.003 0.000 2.426 576 Y HA 0.362 4.912 4.550 -0.000 0.000 0.325 576 Y C 0.205 176.129 175.900 0.041 0.000 0.989 576 Y CA -1.338 56.770 58.100 0.014 0.000 1.284 576 Y CB 0.612 39.063 38.460 -0.015 0.000 1.104 576 Y HN 0.865 nan 8.280 nan 0.000 0.481 577 D N 1.855 122.248 120.400 -0.012 0.000 2.447 577 D HA 0.128 4.768 4.640 -0.000 0.000 0.265 577 D C 0.249 176.609 176.300 0.101 0.000 1.250 577 D CA -0.285 53.749 54.000 0.058 0.000 1.046 577 D CB 0.628 41.427 40.800 -0.002 0.000 1.095 577 D HN 0.532 nan 8.370 nan 0.000 0.555 578 N N -2.672 116.092 118.700 0.108 0.000 2.800 578 N HA -0.234 4.506 4.740 -0.000 0.000 0.250 578 N C -1.064 174.537 175.510 0.152 0.000 1.078 578 N CA 0.268 53.375 53.050 0.094 0.000 0.804 578 N CB -1.940 36.570 38.487 0.038 0.000 1.135 578 N HN 0.451 nan 8.380 nan 0.000 0.565 579 F N 1.846 121.887 119.950 0.153 0.000 2.472 579 F HA 0.306 4.832 4.527 -0.000 0.000 0.364 579 F C 0.730 176.656 175.800 0.210 0.000 1.090 579 F CA -0.267 57.845 58.000 0.187 0.000 1.188 579 F CB 0.562 39.689 39.000 0.212 0.000 1.105 579 F HN 0.078 nan 8.300 nan 0.000 0.536 580 E N 5.591 125.426 120.200 -0.609 0.000 2.156 580 E HA 0.407 4.757 4.350 -0.000 0.000 0.279 580 E C -1.527 174.910 176.600 -0.271 0.000 0.965 580 E CA -0.763 55.473 56.400 -0.274 0.000 0.789 580 E CB 1.462 31.042 29.700 -0.199 0.000 1.098 580 E HN 0.492 nan 8.360 nan 0.000 0.397 581 V N 6.293 126.296 119.914 0.148 0.000 2.370 581 V HA 0.251 4.371 4.120 -0.000 0.000 0.279 581 V C 0.343 176.500 176.094 0.104 0.000 1.029 581 V CA -0.602 61.819 62.300 0.203 0.000 0.870 581 V CB 1.021 33.045 31.823 0.336 0.000 0.984 581 V HN 0.672 nan 8.190 nan 0.000 0.451 582 L N 3.285 124.534 121.223 0.044 0.000 2.418 582 L HA 0.281 4.621 4.340 -0.000 0.000 0.265 582 L C 1.519 178.410 176.870 0.034 0.000 1.143 582 L CA -0.027 54.826 54.840 0.022 0.000 0.809 582 L CB 1.096 43.152 42.059 -0.004 0.000 1.124 582 L HN 0.630 nan 8.230 nan 0.000 0.456 583 S N 0.535 116.252 115.700 0.028 0.000 2.515 583 S HA 0.165 4.635 4.470 -0.000 0.000 0.231 583 S C 0.543 175.152 174.600 0.015 0.000 0.987 583 S CA 0.702 58.918 58.200 0.027 0.000 0.936 583 S CB -0.000 63.214 63.200 0.023 0.000 0.766 583 S HN 0.954 nan 8.310 nan 0.000 0.528 584 G N 0.260 109.066 108.800 0.009 0.000 2.351 584 G HA2 0.118 4.078 3.960 -0.000 0.000 0.279 584 G HA3 0.118 4.078 3.960 -0.000 0.000 0.279 584 G C -2.168 172.731 174.900 -0.001 0.000 1.297 584 G CA -0.936 44.166 45.100 0.003 0.000 0.886 584 G HN 0.070 nan 8.290 nan 0.000 0.493 585 D N 0.882 121.280 120.400 -0.003 0.000 2.378 585 D HA 0.329 4.968 4.640 -0.000 0.000 0.238 585 D C 0.105 176.402 176.300 -0.005 0.000 1.180 585 D CA 0.543 54.538 54.000 -0.009 0.000 0.895 585 D CB 0.734 41.528 40.800 -0.009 0.000 1.192 585 D HN 0.301 nan 8.370 nan 0.000 0.438 586 Q N 0.152 119.944 119.800 -0.014 0.000 2.348 586 Q HA 0.580 4.920 4.340 -0.000 0.000 0.271 586 Q C -0.339 175.669 176.000 0.014 0.000 1.067 586 Q CA -1.008 54.795 55.803 0.001 0.000 0.839 586 Q CB 2.409 31.138 28.738 -0.014 0.000 1.354 586 Q HN 0.343 nan 8.270 nan 0.000 0.447 587 V N -2.351 117.593 119.914 0.051 0.000 2.962 587 V HA 0.670 4.790 4.120 -0.000 0.000 0.313 587 V C -0.411 175.759 176.094 0.126 0.000 1.099 587 V CA -0.909 61.442 62.300 0.085 0.000 0.971 587 V CB 2.012 33.893 31.823 0.096 0.000 1.028 587 V HN 0.681 nan 8.190 nan 0.000 0.430 588 S N 1.828 117.631 115.700 0.172 0.000 2.422 588 S HA 0.717 5.187 4.470 -0.000 0.000 0.298 588 S C -0.564 174.161 174.600 0.208 0.000 1.118 588 S CA -0.332 58.006 58.200 0.230 0.000 1.083 588 S CB 0.519 63.949 63.200 0.384 0.000 0.971 588 S HN 0.825 nan 8.310 nan 0.000 0.478 589 V N 6.070 126.098 119.914 0.190 0.000 2.555 589 V HA 0.539 4.658 4.120 -0.000 0.000 0.302 589 V C 0.166 176.301 176.094 0.068 0.000 1.038 589 V CA -0.999 61.347 62.300 0.077 0.000 0.887 589 V CB 1.834 33.650 31.823 -0.012 0.000 0.991 589 V HN 0.822 nan 8.190 nan 0.000 0.434 590 R N 3.189 123.674 120.500 -0.025 0.000 2.229 590 R HA 0.512 4.852 4.340 -0.000 0.000 0.328 590 R C -1.565 174.660 176.300 -0.125 0.000 1.009 590 R CA -0.315 55.820 56.100 0.059 0.000 0.864 590 R CB 0.574 30.948 30.300 0.124 0.000 1.085 590 R HN 0.513 nan 8.270 nan 0.000 0.453 591 F N 3.820 123.786 119.950 0.026 0.000 2.421 591 F HA 0.420 4.947 4.527 -0.000 0.000 0.337 591 F C -0.248 175.594 175.800 0.069 0.000 1.105 591 F CA -0.542 57.462 58.000 0.007 0.000 1.049 591 F CB 2.038 41.053 39.000 0.025 0.000 1.139 591 F HN 0.109 nan 8.300 nan 0.000 0.479 592 V N 4.113 124.109 119.914 0.137 0.000 2.623 592 V HA 0.497 4.617 4.120 -0.000 0.000 0.304 592 V C -1.080 174.942 176.094 -0.119 0.000 1.054 592 V CA -0.877 61.376 62.300 -0.079 0.000 0.882 592 V CB 1.875 33.464 31.823 -0.389 0.000 1.002 592 V HN 0.525 nan 8.190 nan 0.000 0.424 593 V N 5.535 125.296 119.914 -0.255 0.000 2.487 593 V HA 0.608 4.728 4.120 -0.000 0.000 0.298 593 V C -0.504 175.525 176.094 -0.108 0.000 1.028 593 V CA -0.391 61.693 62.300 -0.360 0.000 0.860 593 V CB 1.892 33.112 31.823 -1.005 0.000 0.991 593 V HN 0.954 nan 8.190 nan 0.000 0.427 594 N N 5.014 123.694 118.700 -0.034 0.000 2.466 594 N HA 0.391 5.131 4.740 -0.000 0.000 0.294 594 N C -0.462 175.082 175.510 0.057 0.000 1.129 594 N CA -0.430 52.630 53.050 0.018 0.000 0.931 594 N CB 0.960 39.458 38.487 0.018 0.000 1.193 594 N HN 0.764 nan 8.380 nan 0.000 0.500 595 N N -0.574 118.131 118.700 0.008 0.000 2.727 595 N HA -0.179 4.561 4.740 -0.000 0.000 0.251 595 N C -1.013 174.452 175.510 -0.075 0.000 1.040 595 N CA 0.462 53.493 53.050 -0.032 0.000 0.712 595 N CB -1.333 37.165 38.487 0.019 0.000 0.912 595 N HN 0.679 nan 8.380 nan 0.000 0.545 596 A N 0.217 122.967 122.820 -0.116 0.000 2.801 596 A HA 0.468 4.787 4.320 -0.000 0.000 0.344 596 A C 0.805 178.257 177.584 -0.220 0.000 1.322 596 A CA -0.247 51.586 52.037 -0.339 0.000 0.913 596 A CB 0.053 18.851 19.000 -0.337 0.000 1.140 596 A HN 0.318 nan 8.150 nan 0.000 0.487 597 T N 0.410 114.792 114.554 -0.287 0.000 2.901 597 T HA 0.541 4.891 4.350 -0.000 0.000 0.301 597 T C 0.372 175.106 174.700 0.057 0.000 1.012 597 T CA 0.336 62.403 62.100 -0.055 0.000 1.135 597 T CB 0.783 69.624 68.868 -0.045 0.000 0.936 597 T HN 0.874 nan 8.240 nan 0.000 0.539 598 T N -0.842 113.938 114.554 0.377 0.000 2.865 598 T HA 0.775 5.125 4.350 -0.000 0.000 0.294 598 T C -0.383 174.406 174.700 0.147 0.000 1.119 598 T CA -0.975 61.243 62.100 0.196 0.000 1.007 598 T CB 1.482 70.502 68.868 0.254 0.000 1.225 598 T HN 1.047 nan 8.240 nan 0.000 0.515 599 A N 1.693 124.556 122.820 0.072 0.000 2.303 599 A HA 0.655 4.975 4.320 -0.000 0.000 0.317 599 A C 0.228 177.829 177.584 0.028 0.000 1.149 599 A CA -0.873 51.188 52.037 0.041 0.000 0.822 599 A CB 0.293 19.311 19.000 0.030 0.000 1.131 599 A HN 0.893 nan 8.150 nan 0.000 0.493 600 L N 1.895 123.118 121.223 0.000 0.000 2.667 600 L HA 0.223 4.563 4.340 -0.000 0.000 0.278 600 L C 1.426 178.307 176.870 0.018 0.000 1.217 600 L CA 2.669 57.504 54.840 -0.009 0.000 0.935 600 L CB -0.356 41.691 42.059 -0.020 0.000 1.193 600 L HN 1.492 nan 8.230 nan 0.000 0.493 601 G N 3.421 112.241 108.800 0.034 0.000 2.234 601 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.235 601 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.235 601 G C 0.373 175.317 174.900 0.073 0.000 0.997 601 G CA 0.328 45.458 45.100 0.050 0.000 0.623 601 G HN 0.637 nan 8.290 nan 0.000 0.514 602 Q N 1.071 120.916 119.800 0.075 0.000 2.274 602 Q HA 0.566 4.905 4.340 -0.000 0.000 0.256 602 Q C -0.437 175.627 176.000 0.107 0.000 0.927 602 Q CA -0.619 55.230 55.803 0.077 0.000 0.939 602 Q CB 0.423 29.187 28.738 0.043 0.000 1.201 602 Q HN 0.403 nan 8.270 nan 0.000 0.426 603 N N 2.059 120.812 118.700 0.088 0.000 2.402 603 N HA 0.430 5.170 4.740 -0.000 0.000 0.294 603 N C -1.343 173.985 175.510 -0.303 0.000 1.203 603 N CA -0.493 52.524 53.050 -0.055 0.000 0.838 603 N CB 2.096 40.577 38.487 -0.011 0.000 1.306 603 N HN 0.325 nan 8.380 nan 0.000 0.510 604 V N 2.076 121.445 119.914 -0.909 0.000 2.427 604 V HA 0.397 4.517 4.120 -0.000 0.000 0.286 604 V C -0.905 174.901 176.094 -0.481 0.000 1.034 604 V CA -0.309 61.557 62.300 -0.724 0.000 0.893 604 V CB 0.215 31.257 31.823 -1.302 0.000 0.982 604 V HN 0.500 nan 8.190 nan 0.000 0.452 605 Y N 3.974 124.170 120.300 -0.172 0.000 2.630 605 Y HA 0.767 5.317 4.550 -0.000 0.000 0.337 605 Y C -0.216 175.668 175.900 -0.027 0.000 1.051 605 Y CA -1.320 56.700 58.100 -0.133 0.000 1.121 605 Y CB 1.726 40.084 38.460 -0.169 0.000 1.299 605 Y HN 0.531 nan 8.280 nan 0.000 0.498 606 L N 0.553 121.787 121.223 0.018 0.000 2.365 606 L HA 0.829 5.169 4.340 -0.000 0.000 0.273 606 L C -0.640 176.073 176.870 -0.261 0.000 1.000 606 L CA 0.042 54.737 54.840 -0.241 0.000 0.819 606 L CB 2.087 43.883 42.059 -0.439 0.000 1.284 606 L HN 0.664 nan 8.230 nan 0.000 0.418 607 T N 2.765 117.144 114.554 -0.291 0.000 2.903 607 T HA 0.924 5.274 4.350 -0.000 0.000 0.299 607 T C -0.580 173.859 174.700 -0.435 0.000 1.093 607 T CA -0.000 61.942 62.100 -0.263 0.000 1.002 607 T CB 1.491 70.298 68.868 -0.102 0.000 1.127 607 T HN 1.057 nan 8.240 nan 0.000 0.488 608 G N 0.270 108.644 108.800 -0.711 0.000 2.663 608 G HA2 0.448 4.408 3.960 -0.000 0.000 0.299 608 G HA3 0.448 4.408 3.960 -0.000 0.000 0.299 608 G C 0.485 174.600 174.900 -1.309 0.000 1.372 608 G CA 0.062 44.563 45.100 -0.998 0.000 0.781 608 G HN 0.875 nan 8.290 nan 0.000 0.491 609 S N -1.501 113.726 115.700 -0.788 0.000 2.660 609 S HA 0.268 4.738 4.470 -0.000 0.000 0.223 609 S C 0.773 175.289 174.600 -0.139 0.000 0.963 609 S CA 0.621 58.628 58.200 -0.321 0.000 0.932 609 S CB -0.856 62.474 63.200 0.217 0.000 0.775 609 S HN 1.525 nan 8.310 nan 0.000 0.531 610 V N -1.103 118.703 119.914 -0.178 0.000 2.960 610 V HA 0.661 4.781 4.120 -0.000 0.000 0.315 610 V C 1.308 177.348 176.094 -0.089 0.000 1.087 610 V CA -0.436 61.818 62.300 -0.076 0.000 0.982 610 V CB 1.142 32.948 31.823 -0.029 0.000 1.039 610 V HN 0.230 nan 8.190 nan 0.000 0.437 611 S N 0.274 115.951 115.700 -0.037 0.000 2.419 611 S HA -0.203 4.267 4.470 -0.000 0.000 0.235 611 S C 1.279 175.854 174.600 -0.042 0.000 1.019 611 S CA 1.709 59.889 58.200 -0.032 0.000 0.982 611 S CB -0.607 62.594 63.200 0.001 0.000 0.789 611 S HN 0.888 nan 8.310 nan 0.000 0.490 612 E N 1.035 121.215 120.200 -0.033 0.000 2.409 612 E HA 0.138 4.488 4.350 -0.000 0.000 0.198 612 E C 1.342 177.907 176.600 -0.059 0.000 1.024 612 E CA 0.707 57.091 56.400 -0.026 0.000 0.861 612 E CB -0.244 29.457 29.700 0.003 0.000 0.788 612 E HN 0.617 nan 8.360 nan 0.000 0.521 613 L N -1.911 119.245 121.223 -0.112 0.000 2.858 613 L HA 0.354 4.694 4.340 -0.000 0.000 0.251 613 L C 1.108 177.868 176.870 -0.184 0.000 1.149 613 L CA 0.191 54.920 54.840 -0.184 0.000 0.955 613 L CB 0.628 42.521 42.059 -0.277 0.000 1.289 613 L HN 0.255 nan 8.230 nan 0.000 0.542 614 G N 0.085 108.809 108.800 -0.127 0.000 2.157 614 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.239 614 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.239 614 G C 0.355 175.209 174.900 -0.078 0.000 0.982 614 G CA -0.022 45.025 45.100 -0.087 0.000 0.650 614 G HN 0.344 nan 8.290 nan 0.000 0.527 615 N N -0.993 117.615 118.700 -0.153 0.000 2.714 615 N HA -0.241 4.499 4.740 -0.000 0.000 0.252 615 N C 0.926 176.464 175.510 0.047 0.000 1.014 615 N CA 1.938 54.916 53.050 -0.120 0.000 0.735 615 N CB -1.591 36.902 38.487 0.011 0.000 0.924 615 N HN 1.305 nan 8.380 nan 0.000 0.540 616 W N -3.087 118.276 121.300 0.104 0.000 2.062 616 W HA -0.249 4.411 4.660 -0.000 0.000 0.257 616 W C 0.312 176.958 176.519 0.212 0.000 1.024 616 W CA 0.395 57.853 57.345 0.189 0.000 0.471 616 W CB -1.419 28.121 29.460 0.134 0.000 2.039 616 W HN 0.247 nan 8.180 nan 0.000 1.321 617 D N 0.605 121.152 120.400 0.244 0.000 2.339 617 D HA 0.185 4.825 4.640 -0.000 0.000 0.241 617 D C -0.806 175.543 176.300 0.081 0.000 1.183 617 D CA -2.076 52.025 54.000 0.168 0.000 0.859 617 D CB 1.193 42.046 40.800 0.088 0.000 1.067 617 D HN -0.201 nan 8.370 nan 0.000 0.484 618 P HA -0.135 nan 4.420 nan 0.000 0.216 618 P C 0.963 178.186 177.300 -0.129 0.000 1.150 618 P CA 1.058 64.102 63.100 -0.093 0.000 0.837 618 P CB 0.118 31.747 31.700 -0.118 0.000 0.786 619 A N -0.559 122.225 122.820 -0.061 0.000 2.125 619 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 619 A C 1.802 179.348 177.584 -0.063 0.000 1.156 619 A CA 1.432 53.427 52.037 -0.069 0.000 0.671 619 A CB -0.858 18.124 19.000 -0.030 0.000 0.794 619 A HN 0.214 nan 8.150 nan 0.000 0.459 620 K N -0.668 119.701 120.400 -0.051 0.000 2.478 620 K HA 0.418 4.738 4.320 -0.000 0.000 0.205 620 K C 0.317 176.889 176.600 -0.046 0.000 1.033 620 K CA 0.172 56.436 56.287 -0.038 0.000 1.091 620 K CB 0.772 33.257 32.500 -0.025 0.000 0.844 620 K HN 0.376 nan 8.250 nan 0.000 0.507 621 A N 1.342 124.115 122.820 -0.079 0.000 2.466 621 A HA 0.202 4.522 4.320 -0.000 0.000 0.238 621 A C 0.197 177.806 177.584 0.041 0.000 1.074 621 A CA -0.117 51.882 52.037 -0.064 0.000 0.774 621 A CB 0.149 19.070 19.000 -0.132 0.000 1.015 621 A HN 0.157 nan 8.150 nan 0.000 0.498 622 I N 1.484 122.065 120.570 0.018 0.000 2.371 622 I HA 0.562 4.732 4.170 -0.000 0.000 0.290 622 I C 0.939 177.011 176.117 -0.075 0.000 1.028 622 I CA 1.102 62.406 61.300 0.007 0.000 1.345 622 I CB -0.378 37.594 38.000 -0.047 0.000 1.407 622 I HN 0.996 nan 8.210 nan 0.000 0.501 623 G N 8.117 116.775 108.800 -0.236 0.000 2.340 623 G HA2 0.129 4.089 3.960 -0.000 0.000 0.282 623 G HA3 0.129 4.089 3.960 -0.000 0.000 0.282 623 G C -3.231 171.396 174.900 -0.454 0.000 1.312 623 G CA -0.834 43.820 45.100 -0.742 0.000 0.942 623 G HN 0.392 nan 8.290 nan 0.000 0.495 624 P HA 0.397 nan 4.420 nan 0.000 0.271 624 P C 0.276 177.088 177.300 -0.814 0.000 1.218 624 P CA -0.046 62.436 63.100 -1.029 0.000 0.780 624 P CB 0.396 31.802 31.700 -0.490 0.000 0.901 625 M N 1.493 120.698 119.600 -0.658 0.000 2.198 625 M HA 0.178 4.658 4.480 -0.000 0.000 0.315 625 M C 0.215 176.525 176.300 0.015 0.000 1.134 625 M CA 0.175 55.200 55.300 -0.459 0.000 1.171 625 M CB -0.031 32.519 32.600 -0.085 0.000 1.413 625 M HN 0.259 nan 8.290 nan 0.000 0.467 626 Y N 1.204 121.471 120.300 -0.055 0.000 2.374 626 Y HA 0.262 4.812 4.550 -0.000 0.000 0.322 626 Y C 0.707 176.467 175.900 -0.233 0.000 1.275 626 Y CA -1.251 56.700 58.100 -0.250 0.000 1.307 626 Y CB 0.432 38.517 38.460 -0.624 0.000 1.282 626 Y HN 0.742 nan 8.280 nan 0.000 0.509 627 N N -2.011 116.689 118.700 0.000 0.000 2.297 627 N HA 0.053 4.793 4.740 -0.000 0.000 0.244 627 N C -0.480 175.016 175.510 -0.022 0.000 1.412 627 N CA -0.101 52.888 53.050 -0.102 0.000 0.837 627 N CB -0.353 37.643 38.487 -0.819 0.000 1.336 627 N HN 0.663 nan 8.380 nan 0.000 0.508 628 Q N -0.310 119.539 119.800 0.082 0.000 2.627 628 Q HA 0.314 4.654 4.340 -0.000 0.000 0.201 628 Q C 1.215 177.217 176.000 0.003 0.000 0.912 628 Q CA 0.534 56.338 55.803 0.002 0.000 0.877 628 Q CB 0.416 29.123 28.738 -0.051 0.000 1.125 628 Q HN 0.053 nan 8.270 nan 0.000 0.637 629 V N 0.979 120.906 119.914 0.023 0.000 2.251 629 V HA -0.183 3.937 4.120 -0.000 0.000 0.233 629 V C 2.232 178.178 176.094 -0.247 0.000 1.041 629 V CA 1.466 63.716 62.300 -0.084 0.000 1.000 629 V CB -0.755 31.034 31.823 -0.057 0.000 0.643 629 V HN 0.145 nan 8.190 nan 0.000 0.460 630 V N -1.553 118.068 119.914 -0.489 0.000 2.287 630 V HA -0.185 3.935 4.120 -0.000 0.000 0.248 630 V C 0.769 176.286 176.094 -0.962 0.000 1.053 630 V CA 1.752 63.526 62.300 -0.875 0.000 1.027 630 V CB -0.627 30.430 31.823 -1.278 0.000 0.646 630 V HN 0.524 nan 8.190 nan 0.000 0.447 631 Y N -1.545 118.362 120.300 -0.656 0.000 2.536 631 Y HA 0.661 5.211 4.550 -0.000 0.000 0.347 631 Y C -0.158 175.703 175.900 -0.065 0.000 1.000 631 Y CA -1.179 56.760 58.100 -0.268 0.000 1.051 631 Y CB 1.664 40.022 38.460 -0.170 0.000 1.259 631 Y HN 0.060 nan 8.280 nan 0.000 0.468 632 Q N 0.805 120.656 119.800 0.086 0.000 2.342 632 Q HA 0.324 4.664 4.340 -0.000 0.000 0.267 632 Q C -1.360 174.639 176.000 -0.002 0.000 1.038 632 Q CA -1.002 54.816 55.803 0.025 0.000 0.832 632 Q CB 1.915 30.648 28.738 -0.008 0.000 1.323 632 Q HN 0.601 nan 8.270 nan 0.000 0.448 633 Y N 3.846 124.012 120.300 -0.222 0.000 2.788 633 Y HA 0.006 4.556 4.550 -0.000 0.000 0.341 633 Y C -1.342 174.498 175.900 -0.099 0.000 1.258 633 Y CA -0.835 57.098 58.100 -0.278 0.000 1.503 633 Y CB 0.652 38.894 38.460 -0.363 0.000 1.325 633 Y HN 0.567 nan 8.280 nan 0.000 0.614 634 P HA 0.042 nan 4.420 nan 0.000 0.259 634 P C -1.189 175.952 177.300 -0.266 0.000 1.480 634 P CA 0.397 62.839 63.100 -1.098 0.000 0.842 634 P CB -0.185 31.022 31.700 -0.822 0.000 1.513 635 N N 0.555 119.162 118.700 -0.155 0.000 2.419 635 N HA 0.241 4.980 4.740 -0.000 0.000 0.277 635 N C -0.776 174.761 175.510 0.045 0.000 1.006 635 N CA -0.139 52.934 53.050 0.039 0.000 0.923 635 N CB 0.652 39.183 38.487 0.073 0.000 1.140 635 N HN 0.021 nan 8.380 nan 0.000 0.488 636 W N 2.143 123.455 121.300 0.020 0.000 2.706 636 W HA 0.509 5.169 4.660 -0.000 0.000 0.346 636 W C -0.190 176.398 176.519 0.116 0.000 1.071 636 W CA -0.685 56.710 57.345 0.083 0.000 1.206 636 W CB 0.564 30.009 29.460 -0.025 0.000 1.413 636 W HN 0.419 nan 8.180 nan 0.000 0.542 637 Y N -0.466 119.988 120.300 0.257 0.000 2.638 637 Y HA 0.790 5.340 4.550 -0.000 0.000 0.335 637 Y C -2.072 174.038 175.900 0.350 0.000 1.155 637 Y CA -2.617 55.593 58.100 0.184 0.000 1.046 637 Y CB 1.555 40.059 38.460 0.074 0.000 1.303 637 Y HN 0.478 nan 8.280 nan 0.000 0.460 638 Y N 0.736 121.108 120.300 0.120 0.000 2.457 638 Y HA 0.292 4.842 4.550 -0.000 0.000 0.322 638 Y C -1.980 174.044 175.900 0.206 0.000 1.218 638 Y CA -1.508 56.592 58.100 -0.001 0.000 1.116 638 Y CB 1.577 39.963 38.460 -0.123 0.000 1.335 638 Y HN 0.812 nan 8.280 nan 0.000 0.452 639 D N 4.576 124.904 120.400 -0.120 0.000 2.313 639 D HA 0.512 5.152 4.640 -0.000 0.000 0.239 639 D C -0.655 175.684 176.300 0.065 0.000 1.142 639 D CA 0.058 54.106 54.000 0.079 0.000 0.847 639 D CB 1.882 42.781 40.800 0.165 0.000 1.082 639 D HN 0.191 nan 8.370 nan 0.000 0.480 640 V N 1.038 121.095 119.914 0.238 0.000 2.715 640 V HA 0.365 4.485 4.120 -0.000 0.000 0.310 640 V C 0.362 176.586 176.094 0.217 0.000 1.054 640 V CA -0.890 61.547 62.300 0.228 0.000 0.928 640 V CB 2.119 34.081 31.823 0.230 0.000 1.007 640 V HN 0.463 nan 8.190 nan 0.000 0.437 641 S N 2.646 118.440 115.700 0.156 0.000 2.422 641 S HA 0.661 5.131 4.470 -0.000 0.000 0.298 641 S C -0.590 174.078 174.600 0.113 0.000 1.118 641 S CA -0.461 57.809 58.200 0.118 0.000 1.083 641 S CB 0.385 63.624 63.200 0.063 0.000 0.971 641 S HN 0.967 nan 8.310 nan 0.000 0.478 642 V N 3.063 123.058 119.914 0.135 0.000 2.962 642 V HA 0.796 4.916 4.120 -0.000 0.000 0.313 642 V C -2.925 173.220 176.094 0.084 0.000 1.099 642 V CA -3.013 59.365 62.300 0.130 0.000 0.971 642 V CB 1.456 33.424 31.823 0.241 0.000 1.028 642 V HN 0.595 nan 8.190 nan 0.000 0.430 643 P HA 0.272 nan 4.420 nan 0.000 0.267 643 P C -0.072 177.237 177.300 0.014 0.000 1.205 643 P CA 0.514 63.628 63.100 0.024 0.000 0.765 643 P CB 0.439 32.145 31.700 0.011 0.000 0.828 644 A N 3.447 126.275 122.820 0.012 0.000 2.462 644 A HA 0.467 4.787 4.320 -0.000 0.000 0.243 644 A C 1.602 179.178 177.584 -0.014 0.000 1.076 644 A CA 0.494 52.536 52.037 0.008 0.000 0.773 644 A CB -1.100 17.908 19.000 0.015 0.000 1.010 644 A HN 0.839 nan 8.150 nan 0.000 0.493 645 G N 1.162 109.946 108.800 -0.026 0.000 2.196 645 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.268 645 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.268 645 G C 0.358 175.218 174.900 -0.066 0.000 0.975 645 G CA 0.982 46.059 45.100 -0.039 0.000 0.648 645 G HN 0.813 nan 8.290 nan 0.000 0.538 646 K N 0.883 121.231 120.400 -0.087 0.000 2.218 646 K HA 0.409 4.729 4.320 -0.000 0.000 0.276 646 K C -0.055 176.434 176.600 -0.185 0.000 1.022 646 K CA -0.114 56.115 56.287 -0.096 0.000 0.946 646 K CB 0.882 33.347 32.500 -0.059 0.000 1.000 646 K HN 0.092 nan 8.250 nan 0.000 0.468 647 T N 4.014 118.493 114.554 -0.125 0.000 2.723 647 T HA 0.319 4.669 4.350 -0.000 0.000 0.297 647 T C 0.294 174.951 174.700 -0.072 0.000 0.925 647 T CA -0.306 61.713 62.100 -0.136 0.000 1.030 647 T CB -0.110 68.731 68.868 -0.045 0.000 0.905 647 T HN 0.304 nan 8.240 nan 0.000 0.502 648 I N 2.665 123.167 120.570 -0.113 0.000 2.493 648 I HA 0.383 4.553 4.170 -0.000 0.000 0.298 648 I C 0.512 176.867 176.117 0.395 0.000 0.998 648 I CA -0.849 60.531 61.300 0.132 0.000 1.137 648 I CB 1.898 40.009 38.000 0.186 0.000 1.310 648 I HN 0.438 nan 8.210 nan 0.000 0.445 649 E N 5.190 125.608 120.200 0.363 0.000 2.191 649 E HA 0.608 4.958 4.350 -0.000 0.000 0.278 649 E C -1.395 175.479 176.600 0.457 0.000 0.972 649 E CA -0.499 56.151 56.400 0.417 0.000 0.804 649 E CB 1.913 31.886 29.700 0.456 0.000 1.110 649 E HN 0.429 nan 8.360 nan 0.000 0.394 650 F N 0.029 120.168 119.950 0.316 0.000 2.711 650 F HA 0.674 5.200 4.527 -0.000 0.000 0.313 650 F C -1.201 174.759 175.800 0.266 0.000 1.141 650 F CA -1.066 56.998 58.000 0.108 0.000 0.941 650 F CB 1.461 40.411 39.000 -0.084 0.000 1.349 650 F HN 0.113 nan 8.300 nan 0.000 0.464 651 K N 0.810 121.383 120.400 0.288 0.000 2.556 651 K HA 0.576 4.896 4.320 -0.000 0.000 0.274 651 K C -2.094 174.483 176.600 -0.038 0.000 0.966 651 K CA -0.723 55.709 56.287 0.241 0.000 0.865 651 K CB 2.832 35.618 32.500 0.477 0.000 1.444 651 K HN 0.600 nan 8.250 nan 0.000 0.433 652 F N 1.588 121.645 119.950 0.178 0.000 2.497 652 F HA 0.611 5.138 4.527 -0.000 0.000 0.331 652 F C -0.068 175.761 175.800 0.049 0.000 1.060 652 F CA -0.812 57.261 58.000 0.122 0.000 0.989 652 F CB 1.101 40.237 39.000 0.227 0.000 1.245 652 F HN 0.186 nan 8.300 nan 0.000 0.486 653 L N -0.209 121.190 121.223 0.292 0.000 2.466 653 L HA 0.623 4.963 4.340 -0.000 0.000 0.258 653 L C -1.451 175.526 176.870 0.177 0.000 0.973 653 L CA -1.245 53.675 54.840 0.133 0.000 0.826 653 L CB 2.047 43.880 42.059 -0.376 0.000 1.372 653 L HN 0.400 nan 8.230 nan 0.000 0.409 654 K N 1.652 122.133 120.400 0.136 0.000 2.213 654 K HA 0.592 4.912 4.320 -0.000 0.000 0.270 654 K C -1.024 175.566 176.600 -0.016 0.000 1.002 654 K CA -0.621 55.667 56.287 0.001 0.000 0.868 654 K CB 1.801 34.252 32.500 -0.081 0.000 1.093 654 K HN 0.461 nan 8.250 nan 0.000 0.454 655 K N 2.244 122.659 120.400 0.024 0.000 2.324 655 K HA 0.230 4.550 4.320 -0.000 0.000 0.253 655 K C -1.116 175.496 176.600 0.020 0.000 0.932 655 K CA -0.721 55.531 56.287 -0.057 0.000 0.799 655 K CB 2.099 34.402 32.500 -0.328 0.000 1.154 655 K HN 0.422 nan 8.250 nan 0.000 0.425 656 Q N 1.748 121.540 119.800 -0.012 0.000 2.397 656 Q HA 0.329 4.669 4.340 -0.000 0.000 0.260 656 Q C 0.089 176.085 176.000 -0.006 0.000 1.002 656 Q CA 0.058 55.868 55.803 0.012 0.000 0.716 656 Q CB 1.356 30.105 28.738 0.017 0.000 1.258 656 Q HN 0.874 nan 8.270 nan 0.000 0.477 657 G N 2.059 110.859 108.800 -0.001 0.000 2.565 657 G HA2 -0.403 3.556 3.960 -0.000 0.000 0.295 657 G HA3 -0.403 3.556 3.960 -0.000 0.000 0.295 657 G C 0.584 175.455 174.900 -0.049 0.000 1.165 657 G CA 0.608 45.700 45.100 -0.013 0.000 0.977 657 G HN 1.071 nan 8.290 nan 0.000 0.546 658 S N -0.900 114.776 115.700 -0.041 0.000 2.540 658 S HA 0.422 4.892 4.470 -0.000 0.000 0.218 658 S C 0.832 175.402 174.600 -0.050 0.000 0.977 658 S CA 1.220 59.387 58.200 -0.056 0.000 0.918 658 S CB 0.382 63.562 63.200 -0.034 0.000 0.806 658 S HN 0.957 nan 8.310 nan 0.000 0.496 659 T N 3.198 117.731 114.554 -0.035 0.000 2.814 659 T HA 0.494 4.844 4.350 -0.000 0.000 0.297 659 T C -0.349 174.326 174.700 -0.042 0.000 0.956 659 T CA -0.150 61.939 62.100 -0.018 0.000 1.123 659 T CB 1.022 69.890 68.868 0.001 0.000 0.902 659 T HN 0.186 nan 8.240 nan 0.000 0.528 660 V N 3.484 123.381 119.914 -0.029 0.000 2.680 660 V HA 0.579 4.699 4.120 -0.000 0.000 0.309 660 V C 0.131 176.220 176.094 -0.008 0.000 1.052 660 V CA -0.938 61.314 62.300 -0.081 0.000 0.908 660 V CB 2.216 33.935 31.823 -0.173 0.000 1.001 660 V HN 0.889 nan 8.190 nan 0.000 0.431 661 T N 3.006 117.543 114.554 -0.028 0.000 2.815 661 T HA 0.411 4.761 4.350 -0.000 0.000 0.289 661 T C -0.803 173.970 174.700 0.122 0.000 1.000 661 T CA -0.239 61.927 62.100 0.110 0.000 0.958 661 T CB 0.577 69.533 68.868 0.147 0.000 0.944 661 T HN 0.569 nan 8.240 nan 0.000 0.442 662 W N 1.992 123.378 121.300 0.143 0.000 2.251 662 W HA 0.361 5.021 4.660 -0.000 0.000 0.329 662 W C 0.973 177.509 176.519 0.027 0.000 1.234 662 W CA -0.660 56.740 57.345 0.091 0.000 1.228 662 W CB 0.468 29.939 29.460 0.019 0.000 1.135 662 W HN 0.584 nan 8.180 nan 0.000 0.576 663 E N 1.214 121.444 120.200 0.050 0.000 2.373 663 E HA 0.264 4.614 4.350 -0.000 0.000 0.267 663 E C 0.712 177.207 176.600 -0.176 0.000 1.032 663 E CA -0.098 56.004 56.400 -0.496 0.000 0.889 663 E CB 0.610 29.906 29.700 -0.674 0.000 0.984 663 E HN 0.618 nan 8.360 nan 0.000 0.425 664 G N 2.009 110.683 108.800 -0.211 0.000 2.553 664 G HA2 0.472 4.432 3.960 -0.000 0.000 0.278 664 G HA3 0.472 4.432 3.960 -0.000 0.000 0.278 664 G C 0.402 175.210 174.900 -0.153 0.000 1.349 664 G CA -0.012 45.026 45.100 -0.102 0.000 1.037 664 G HN 0.906 nan 8.290 nan 0.000 0.508 665 G N -1.136 107.594 108.800 -0.118 0.000 2.601 665 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.261 665 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.261 665 G C 0.403 175.199 174.900 -0.174 0.000 1.289 665 G CA 0.286 45.305 45.100 -0.135 0.000 0.920 665 G HN 1.393 nan 8.290 nan 0.000 0.571 666 S N 0.577 116.160 115.700 -0.196 0.000 2.693 666 S HA 0.560 5.030 4.470 -0.000 0.000 0.276 666 S C 0.481 174.903 174.600 -0.297 0.000 1.192 666 S CA -0.659 57.415 58.200 -0.210 0.000 0.994 666 S CB 0.962 64.066 63.200 -0.160 0.000 1.012 666 S HN 0.715 nan 8.310 nan 0.000 0.550 667 N N 1.959 120.521 118.700 -0.230 0.000 2.479 667 N HA 0.115 4.855 4.740 -0.000 0.000 0.257 667 N C -0.270 175.055 175.510 -0.309 0.000 1.232 667 N CA 0.244 53.173 53.050 -0.202 0.000 0.920 667 N CB 0.096 38.578 38.487 -0.009 0.000 1.105 667 N HN 0.519 nan 8.380 nan 0.000 0.444 668 H N -0.319 118.548 119.070 -0.337 0.000 2.551 668 H HA 0.309 4.865 4.556 -0.000 0.000 0.358 668 H C 0.502 175.611 175.328 -0.365 0.000 1.151 668 H CA 0.084 55.829 56.048 -0.505 0.000 1.374 668 H CB 0.961 30.052 29.762 -1.117 0.000 1.473 668 H HN 0.559 nan 8.280 nan 0.000 0.574 669 T N -0.509 114.096 114.554 0.085 0.000 2.906 669 T HA 0.624 4.974 4.350 -0.000 0.000 0.295 669 T C -0.891 174.138 174.700 0.549 0.000 1.075 669 T CA -0.863 61.419 62.100 0.303 0.000 1.005 669 T CB 2.017 70.997 68.868 0.186 0.000 1.136 669 T HN 0.567 nan 8.240 nan 0.000 0.498 670 F N -1.523 118.599 119.950 0.287 0.000 2.765 670 F HA 0.608 5.135 4.527 -0.000 0.000 0.313 670 F C -1.809 174.096 175.800 0.175 0.000 1.136 670 F CA -0.922 57.220 58.000 0.236 0.000 0.952 670 F CB 0.719 39.899 39.000 0.299 0.000 1.268 670 F HN 0.665 nan 8.300 nan 0.000 0.441 671 T N 3.163 117.555 114.554 -0.271 0.000 2.756 671 T HA 0.754 5.104 4.350 -0.000 0.000 0.290 671 T C 0.169 174.625 174.700 -0.407 0.000 0.985 671 T CA -0.013 61.857 62.100 -0.383 0.000 0.955 671 T CB 1.016 69.814 68.868 -0.116 0.000 0.930 671 T HN 0.977 nan 8.240 nan 0.000 0.451 672 A N 6.042 128.520 122.820 -0.570 0.000 2.531 672 A HA 0.461 4.781 4.320 -0.000 0.000 0.236 672 A C -1.980 175.586 177.584 -0.030 0.000 1.062 672 A CA -1.004 50.920 52.037 -0.188 0.000 0.760 672 A CB -0.386 18.546 19.000 -0.113 0.000 0.995 672 A HN 0.490 nan 8.150 nan 0.000 0.501 673 P HA 0.077 nan 4.420 nan 0.000 0.271 673 P C 0.676 177.996 177.300 0.033 0.000 1.233 673 P CA 0.216 63.347 63.100 0.052 0.000 0.789 673 P CB 0.538 32.284 31.700 0.076 0.000 0.951 674 S N -1.502 114.215 115.700 0.028 0.000 2.524 674 S HA 0.201 4.671 4.470 -0.000 0.000 0.216 674 S C 0.705 175.322 174.600 0.028 0.000 0.987 674 S CA 0.112 58.324 58.200 0.020 0.000 0.909 674 S CB -0.176 63.032 63.200 0.014 0.000 0.781 674 S HN 0.540 nan 8.310 nan 0.000 0.521 675 S N -1.205 114.520 115.700 0.041 0.000 2.578 675 S HA 0.581 5.051 4.470 -0.000 0.000 0.272 675 S C -0.017 174.624 174.600 0.069 0.000 1.145 675 S CA 0.102 58.332 58.200 0.049 0.000 0.835 675 S CB 0.842 64.066 63.200 0.039 0.000 1.104 675 S HN 1.515 nan 8.310 nan 0.000 0.458 676 G N 1.774 110.627 108.800 0.088 0.000 2.645 676 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.239 676 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.239 676 G C 0.116 175.090 174.900 0.125 0.000 1.331 676 G CA 0.589 45.754 45.100 0.109 0.000 0.890 676 G HN 1.890 nan 8.290 nan 0.000 0.572 677 T N -2.697 111.929 114.554 0.120 0.000 2.844 677 T HA 1.040 5.390 4.350 -0.000 0.000 0.274 677 T C 0.186 174.940 174.700 0.089 0.000 0.991 677 T CA 0.537 62.712 62.100 0.125 0.000 0.983 677 T CB 1.761 70.715 68.868 0.143 0.000 1.310 677 T HN 2.707 nan 8.240 nan 0.000 0.596 678 A N -0.257 122.606 122.820 0.071 0.000 2.566 678 A HA 0.695 5.015 4.320 -0.000 0.000 0.290 678 A C -0.961 176.605 177.584 -0.031 0.000 1.071 678 A CA -0.948 51.108 52.037 0.033 0.000 0.658 678 A CB 1.072 20.108 19.000 0.059 0.000 1.285 678 A HN 0.957 nan 8.150 nan 0.000 0.427 679 T N 2.097 116.612 114.554 -0.064 0.000 2.965 679 T HA 0.478 4.828 4.350 -0.000 0.000 0.306 679 T C -0.716 173.873 174.700 -0.184 0.000 0.991 679 T CA -0.265 61.766 62.100 -0.115 0.000 1.001 679 T CB 0.537 69.395 68.868 -0.017 0.000 0.984 679 T HN 0.498 nan 8.240 nan 0.000 0.446 680 I N 3.538 123.878 120.570 -0.384 0.000 2.301 680 I HA 0.355 4.524 4.170 -0.000 0.000 0.292 680 I C 0.257 176.274 176.117 -0.167 0.000 1.046 680 I CA -0.729 60.352 61.300 -0.365 0.000 1.282 680 I CB 0.122 37.641 38.000 -0.802 0.000 1.409 680 I HN 0.486 nan 8.210 nan 0.000 0.484 681 N N 6.709 125.367 118.700 -0.070 0.000 2.444 681 N HA 0.564 5.304 4.740 -0.000 0.000 0.262 681 N C -0.728 174.783 175.510 0.002 0.000 0.974 681 N CA -0.178 52.845 53.050 -0.044 0.000 0.933 681 N CB 1.903 40.367 38.487 -0.038 0.000 1.137 681 N HN 0.481 nan 8.380 nan 0.000 0.498 682 V N 0.888 120.802 119.914 -0.000 0.000 3.160 682 V HA 0.687 4.807 4.120 -0.000 0.000 0.310 682 V C -0.502 175.596 176.094 0.006 0.000 1.181 682 V CA -1.119 61.175 62.300 -0.009 0.000 1.047 682 V CB 2.226 33.942 31.823 -0.177 0.000 1.068 682 V HN 0.457 nan 8.190 nan 0.000 0.441 683 N N 1.591 120.338 118.700 0.078 0.000 2.372 683 N HA 0.224 4.964 4.740 -0.000 0.000 0.291 683 N C -0.717 174.920 175.510 0.211 0.000 1.024 683 N CA -0.293 52.832 53.050 0.124 0.000 0.873 683 N CB 2.097 40.657 38.487 0.120 0.000 1.206 683 N HN 1.026 nan 8.380 nan 0.000 0.486 684 W N 2.887 124.208 121.300 0.035 0.000 2.343 684 W HA -0.042 4.618 4.660 -0.000 0.000 0.337 684 W C -0.628 175.963 176.519 0.120 0.000 1.320 684 W CA 0.426 57.820 57.345 0.081 0.000 1.290 684 W CB 0.282 29.744 29.460 0.005 0.000 1.206 684 W HN 0.448 nan 8.180 nan 0.000 0.565 685 Q N 7.782 127.351 119.800 -0.384 0.000 2.278 685 Q HA 0.290 4.630 4.340 -0.000 0.000 0.257 685 Q C -1.835 173.995 176.000 -0.283 0.000 0.928 685 Q CA -1.674 53.991 55.803 -0.230 0.000 0.932 685 Q CB 1.666 30.279 28.738 -0.209 0.000 1.221 685 Q HN 0.208 nan 8.270 nan 0.000 0.434 686 P HA 0.000 nan 4.420 nan 0.000 0.216 686 P CA 0.000 63.218 63.100 0.196 0.000 0.800 686 P CB 0.000 31.833 31.700 0.222 0.000 0.726