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 3blk_1_A DATA FIRST_RESID 2 DATA SEQUENCE YSSNTQQGRT SIVHLFEWRW VDIALEcERY LAPKGFGGVQ VSPPNENVAI DATA SEQUENCE HNPFRPWWER YQPVSYKLcT RSGNEDEFRN MVTRcNNVGV RIYVDAVINH DATA SEQUENCE MCGNAVSAGT SSTcGSYFNP GSRDFPAVPY SGWDFNDGKc KTGSGDIENY DATA SEQUENCE NDATQVRDcR LSGLLDLALG KDYVRSKIAE YMNHLIDIGV AGFRIDASKH DATA SEQUENCE MWPGDIKAIL DKLHNLNSNW FPEGSKPFIY QEVIDLGGEP IKSSDYFGNG DATA SEQUENCE RVTEFKYGAK LGTVIRKWNG EKMSYLKNWG EGWGFMPSDR ALVFVDNHDN DATA SEQUENCE QRGHGAGGAS ILTFADARLY KMAVGFMLAH PYGFTRVMSS YRWPRYFENG DATA SEQUENCE KDVNDWVGPP NDNGVTKEVT INPDTTcGND WVcEHRWRQI RNMVNFRNVV DATA SEQUENCE DGQPFTNWYD NGSNQVAFGR GNRGFIVFNN DDWTFSLTLQ TGLPAGTYcD DATA SEQUENCE VISGDKINGN cTGIKIYVSD DGKAHFSISN SAEDPFIAIH AESKL 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 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.993 175.900 0.155 0.000 1.272 2 Y CA 0.000 58.197 58.100 0.161 0.000 1.940 2 Y CB 0.000 38.489 38.460 0.048 0.000 1.050 3 S N 1.441 117.242 115.700 0.167 0.000 2.513 3 S HA 0.242 4.714 4.470 0.003 0.000 0.276 3 S C 1.228 175.615 174.600 -0.355 0.000 1.254 3 S CA 0.205 58.364 58.200 -0.068 0.000 1.053 3 S CB 1.381 64.575 63.200 -0.010 0.000 0.958 3 S HN 0.416 nan 8.310 nan 0.000 0.491 4 S N 2.761 117.959 115.700 -0.838 0.000 2.447 4 S HA -0.140 4.332 4.470 0.003 0.000 0.233 4 S C 0.747 175.124 174.600 -0.372 0.000 1.006 4 S CA 0.668 58.070 58.200 -1.330 0.000 0.957 4 S CB -0.470 61.955 63.200 -1.291 0.000 0.773 4 S HN 0.785 nan 8.310 nan 0.000 0.507 5 N N 1.559 120.172 118.700 -0.145 0.000 2.741 5 N HA -0.140 4.602 4.740 0.003 0.000 0.251 5 N C 0.078 175.680 175.510 0.154 0.000 1.112 5 N CA 1.432 54.520 53.050 0.064 0.000 0.750 5 N CB -2.540 35.988 38.487 0.068 0.000 1.119 5 N HN 0.902 nan 8.380 nan 0.000 0.561 6 T N -2.189 112.412 114.554 0.079 0.000 2.813 6 T HA 0.197 4.548 4.350 0.003 0.000 0.297 6 T C 0.627 175.365 174.700 0.065 0.000 1.036 6 T CA -0.477 61.685 62.100 0.104 0.000 1.044 6 T CB 1.599 70.534 68.868 0.113 0.000 0.993 6 T HN 0.070 nan 8.240 nan 0.000 0.535 7 Q N 1.451 121.273 119.800 0.037 0.000 2.386 7 Q HA 0.013 4.354 4.340 0.003 0.000 0.282 7 Q C -0.034 175.973 176.000 0.011 0.000 1.050 7 Q CA 0.054 55.863 55.803 0.010 0.000 0.918 7 Q CB 0.334 29.067 28.738 -0.008 0.000 1.266 7 Q HN 0.603 nan 8.270 nan 0.000 0.423 8 Q N 0.254 120.057 119.800 0.005 0.000 2.283 8 Q HA 0.175 4.516 4.340 0.003 0.000 0.301 8 Q C 0.909 176.902 176.000 -0.011 0.000 1.063 8 Q CA 1.119 56.922 55.803 -0.000 0.000 0.952 8 Q CB 0.079 28.816 28.738 -0.001 0.000 1.166 8 Q HN 0.916 nan 8.270 nan 0.000 0.381 9 G N 2.150 110.940 108.800 -0.017 0.000 2.160 9 G HA2 -0.332 3.630 3.960 0.003 0.000 0.251 9 G HA3 -0.332 3.630 3.960 0.003 0.000 0.251 9 G C -0.342 174.532 174.900 -0.044 0.000 1.008 9 G CA -0.021 45.058 45.100 -0.035 0.000 0.724 9 G HN 0.471 nan 8.290 nan 0.000 0.514 10 R N -0.518 119.967 120.500 -0.026 0.000 2.480 10 R HA 0.610 4.952 4.340 0.003 0.000 0.306 10 R C 0.854 177.139 176.300 -0.025 0.000 0.958 10 R CA 0.020 56.100 56.100 -0.033 0.000 0.861 10 R CB 1.397 31.698 30.300 0.003 0.000 1.171 10 R HN 0.296 nan 8.270 nan 0.000 0.445 11 T N -2.907 111.586 114.554 -0.102 0.000 3.058 11 T HA 0.256 4.608 4.350 0.003 0.000 0.278 11 T C 0.282 174.682 174.700 -0.499 0.000 0.974 11 T CA -0.252 61.738 62.100 -0.183 0.000 0.893 11 T CB 0.515 69.271 68.868 -0.187 0.000 1.138 11 T HN 0.278 nan 8.240 nan 0.000 0.529 12 S N 1.643 117.135 115.700 -0.347 0.000 2.569 12 S HA 0.775 5.246 4.470 0.003 0.000 0.280 12 S C -0.838 173.715 174.600 -0.077 0.000 1.111 12 S CA -1.046 56.910 58.200 -0.407 0.000 0.887 12 S CB 1.869 64.900 63.200 -0.282 0.000 1.095 12 S HN 0.565 nan 8.310 nan 0.000 0.476 13 I N -0.554 120.002 120.570 -0.022 0.000 2.693 13 I HA 0.862 5.034 4.170 0.003 0.000 0.303 13 I C -1.034 175.169 176.117 0.144 0.000 1.025 13 I CA -0.962 60.420 61.300 0.136 0.000 1.086 13 I CB 1.709 39.782 38.000 0.122 0.000 1.268 13 I HN 0.456 nan 8.210 nan 0.000 0.440 14 V N 5.095 125.102 119.914 0.155 0.000 2.495 14 V HA 0.349 4.470 4.120 0.003 0.000 0.298 14 V C -0.628 175.500 176.094 0.057 0.000 1.031 14 V CA -0.403 61.944 62.300 0.079 0.000 0.871 14 V CB 1.479 33.253 31.823 -0.082 0.000 0.988 14 V HN 0.908 nan 8.190 nan 0.000 0.432 15 H N 7.101 126.151 119.070 -0.033 0.000 2.911 15 H HA 0.357 4.915 4.556 0.003 0.000 0.273 15 H C -0.396 174.876 175.328 -0.093 0.000 1.157 15 H CA -0.722 55.325 56.048 -0.002 0.000 1.402 15 H CB 0.727 30.515 29.762 0.044 0.000 1.463 15 H HN 0.605 nan 8.280 nan 0.000 0.475 16 L N 7.563 128.710 121.223 -0.125 0.000 2.399 16 L HA 0.054 4.396 4.340 0.003 0.000 0.257 16 L C -0.131 176.658 176.870 -0.136 0.000 1.236 16 L CA -0.494 53.994 54.840 -0.587 0.000 1.144 16 L CB -0.598 40.749 42.059 -1.188 0.000 1.379 16 L HN 0.543 nan 8.230 nan 0.000 0.414 17 F N 4.443 124.236 119.950 -0.262 0.000 2.533 17 F HA 0.058 4.587 4.527 0.003 0.000 0.378 17 F C 1.297 177.308 175.800 0.351 0.000 1.070 17 F CA 0.052 57.937 58.000 -0.191 0.000 1.172 17 F CB -0.083 38.661 39.000 -0.427 0.000 1.085 17 F HN 0.512 nan 8.300 nan 0.000 0.552 18 E N 2.538 122.760 120.200 0.036 0.000 3.916 18 E HA -0.293 4.059 4.350 0.003 0.000 0.331 18 E C -0.503 176.204 176.600 0.178 0.000 0.729 18 E CA 0.852 57.244 56.400 -0.013 0.000 1.222 18 E CB -1.618 27.958 29.700 -0.207 0.000 1.633 18 E HN 0.643 nan 8.360 nan 0.000 0.437 19 W N 2.106 123.337 121.300 -0.116 0.000 2.170 19 W HA 0.134 4.796 4.660 0.003 0.000 0.342 19 W C 1.558 177.891 176.519 -0.310 0.000 1.294 19 W CA 0.164 57.313 57.345 -0.327 0.000 1.246 19 W CB 0.243 29.507 29.460 -0.327 0.000 1.156 19 W HN -0.096 nan 8.180 nan 0.000 0.572 20 R N 2.210 122.615 120.500 -0.158 0.000 2.594 20 R HA -0.001 4.341 4.340 0.003 0.000 0.272 20 R C 1.007 177.298 176.300 -0.014 0.000 1.074 20 R CA -0.263 55.675 56.100 -0.270 0.000 1.105 20 R CB 0.411 30.581 30.300 -0.215 0.000 1.008 20 R HN 0.713 nan 8.270 nan 0.000 0.472 21 W N 1.279 122.628 121.300 0.082 0.000 2.338 21 W HA -0.229 4.432 4.660 0.003 0.000 0.304 21 W C 2.083 178.616 176.519 0.023 0.000 1.212 21 W CA 0.518 57.898 57.345 0.059 0.000 1.264 21 W CB -0.435 29.074 29.460 0.082 0.000 1.142 21 W HN 0.490 nan 8.180 nan 0.000 0.512 22 V N -1.786 118.253 119.914 0.209 0.000 2.515 22 V HA -0.240 3.882 4.120 0.003 0.000 0.250 22 V C 1.668 177.811 176.094 0.081 0.000 1.058 22 V CA 2.213 64.582 62.300 0.115 0.000 1.064 22 V CB -0.854 31.009 31.823 0.066 0.000 0.675 22 V HN 0.032 nan 8.190 nan 0.000 0.461 23 D N 0.732 121.168 120.400 0.061 0.000 2.117 23 D HA -0.011 4.631 4.640 0.003 0.000 0.198 23 D C 2.180 178.618 176.300 0.229 0.000 0.982 23 D CA 1.794 55.826 54.000 0.053 0.000 0.828 23 D CB -0.123 40.579 40.800 -0.163 0.000 0.967 23 D HN 0.514 nan 8.370 nan 0.000 0.464 24 I N 1.342 122.081 120.570 0.282 0.000 2.226 24 I HA -0.264 3.908 4.170 0.003 0.000 0.245 24 I C 2.531 178.692 176.117 0.075 0.000 1.100 24 I CA 0.986 62.395 61.300 0.183 0.000 1.374 24 I CB -0.242 37.855 38.000 0.162 0.000 1.057 24 I HN -0.085 nan 8.210 nan 0.000 0.413 25 A N 1.115 123.975 122.820 0.067 0.000 1.883 25 A HA -0.198 4.123 4.320 0.003 0.000 0.217 25 A C 2.316 179.916 177.584 0.027 0.000 1.186 25 A CA 1.577 53.622 52.037 0.014 0.000 0.624 25 A CB -0.956 18.052 19.000 0.015 0.000 0.822 25 A HN 0.379 nan 8.150 nan 0.000 0.444 26 L N -1.100 120.155 121.223 0.054 0.000 2.042 26 L HA -0.223 4.118 4.340 0.003 0.000 0.210 26 L C 2.694 179.613 176.870 0.082 0.000 1.076 26 L CA 1.842 56.717 54.840 0.059 0.000 0.749 26 L CB -0.475 41.617 42.059 0.055 0.000 0.893 26 L HN 0.471 nan 8.230 nan 0.000 0.432 27 E N -0.361 119.908 120.200 0.115 0.000 2.110 27 E HA -0.214 4.138 4.350 0.003 0.000 0.193 27 E C 2.252 178.901 176.600 0.081 0.000 0.988 27 E CA 1.523 58.005 56.400 0.136 0.000 0.804 27 E CB -0.270 29.525 29.700 0.160 0.000 0.745 27 E HN 0.438 nan 8.360 nan 0.000 0.458 28 c N 0.487 119.098 118.600 0.017 0.000 2.413 28 c HA -0.135 4.437 4.570 0.003 0.000 0.276 28 c C 2.434 176.533 174.090 0.014 0.000 1.236 28 c CA 1.272 57.593 56.329 -0.013 0.000 1.735 28 c CB -0.910 41.565 42.510 -0.058 0.000 2.031 28 c HN 0.545 nan 8.230 nan 0.000 0.474 29 E N 0.134 120.348 120.200 0.024 0.000 2.046 29 E HA -0.166 4.186 4.350 0.003 0.000 0.190 29 E C 2.388 179.020 176.600 0.053 0.000 0.982 29 E CA 0.995 57.411 56.400 0.027 0.000 0.800 29 E CB -0.204 29.510 29.700 0.024 0.000 0.756 29 E HN 0.697 nan 8.360 nan 0.000 0.449 30 R N -1.090 119.464 120.500 0.090 0.000 2.246 30 R HA -0.013 4.328 4.340 0.003 0.000 0.199 30 R C 1.195 177.608 176.300 0.188 0.000 0.984 30 R CA 0.946 57.118 56.100 0.120 0.000 1.015 30 R CB 0.123 30.497 30.300 0.123 0.000 0.930 30 R HN 0.224 nan 8.270 nan 0.000 0.475 31 Y N -0.033 120.294 120.300 0.045 0.000 3.147 31 Y HA 0.263 4.815 4.550 0.003 0.000 0.219 31 Y C 1.662 177.608 175.900 0.076 0.000 1.021 31 Y CA -0.215 57.923 58.100 0.063 0.000 1.440 31 Y CB 0.225 38.725 38.460 0.067 0.000 1.472 31 Y HN -0.144 nan 8.280 nan 0.000 0.408 32 L N 0.440 121.719 121.223 0.094 0.000 2.056 32 L HA -0.086 4.255 4.340 0.003 0.000 0.207 32 L C 2.596 179.518 176.870 0.087 0.000 1.078 32 L CA 1.402 56.267 54.840 0.042 0.000 0.749 32 L CB -0.866 41.160 42.059 -0.054 0.000 0.901 32 L HN 0.351 nan 8.230 nan 0.000 0.433 33 A N 0.967 123.806 122.820 0.031 0.000 1.841 33 A HA -0.089 4.233 4.320 0.003 0.000 0.214 33 A C 0.117 177.701 177.584 0.000 0.000 1.195 33 A CA 1.649 53.696 52.037 0.017 0.000 0.611 33 A CB -1.933 17.065 19.000 -0.003 0.000 0.835 33 A HN 0.312 nan 8.150 nan 0.000 0.443 34 P HA -0.081 nan 4.420 nan 0.000 0.223 34 P C 0.502 177.764 177.300 -0.064 0.000 1.151 34 P CA 1.161 64.238 63.100 -0.038 0.000 0.787 34 P CB -0.022 31.657 31.700 -0.035 0.000 0.788 35 K N -0.778 119.564 120.400 -0.096 0.000 2.444 35 K HA 0.286 4.608 4.320 0.003 0.000 0.193 35 K C 1.306 177.901 176.600 -0.008 0.000 1.024 35 K CA 0.662 56.906 56.287 -0.072 0.000 1.077 35 K CB -0.767 31.629 32.500 -0.174 0.000 0.833 35 K HN 0.166 nan 8.250 nan 0.000 0.517 36 G N 0.400 109.212 108.800 0.019 0.000 2.143 36 G HA2 -0.276 3.685 3.960 0.003 0.000 0.248 36 G HA3 -0.276 3.685 3.960 0.003 0.000 0.248 36 G C -0.179 174.697 174.900 -0.041 0.000 0.991 36 G CA -0.363 44.718 45.100 -0.031 0.000 0.689 36 G HN 0.194 nan 8.290 nan 0.000 0.522 37 F N 0.548 120.478 119.950 -0.034 0.000 2.484 37 F HA 0.464 4.993 4.527 0.003 0.000 0.360 37 F C 1.848 177.647 175.800 -0.002 0.000 1.101 37 F CA 1.072 59.066 58.000 -0.010 0.000 1.251 37 F CB 1.223 40.232 39.000 0.014 0.000 1.132 37 F HN 0.001 nan 8.300 nan 0.000 0.570 38 G N 1.472 110.377 108.800 0.175 0.000 2.430 38 G HA2 0.402 4.363 3.960 0.003 0.000 0.216 38 G HA3 0.402 4.363 3.960 0.003 0.000 0.216 38 G C 0.457 175.481 174.900 0.207 0.000 1.146 38 G CA 0.639 45.831 45.100 0.154 0.000 0.793 38 G HN 1.031 nan 8.290 nan 0.000 0.537 39 G N -2.055 106.897 108.800 0.253 0.000 2.451 39 G HA2 0.445 4.407 3.960 0.003 0.000 0.292 39 G HA3 0.445 4.407 3.960 0.003 0.000 0.292 39 G C -2.206 172.841 174.900 0.244 0.000 1.427 39 G CA -0.366 44.913 45.100 0.299 0.000 0.792 39 G HN 0.458 nan 8.290 nan 0.000 0.498 40 V N 0.653 120.696 119.914 0.216 0.000 2.531 40 V HA 0.501 4.623 4.120 0.003 0.000 0.301 40 V C 0.048 176.293 176.094 0.253 0.000 1.034 40 V CA -0.653 61.720 62.300 0.121 0.000 0.865 40 V CB 1.584 33.381 31.823 -0.044 0.000 0.995 40 V HN 0.852 nan 8.190 nan 0.000 0.424 41 Q N 3.655 123.608 119.800 0.254 0.000 2.295 41 Q HA 0.530 4.872 4.340 0.003 0.000 0.259 41 Q C -0.521 175.645 176.000 0.276 0.000 0.976 41 Q CA -0.360 55.598 55.803 0.259 0.000 0.923 41 Q CB 1.613 30.439 28.738 0.147 0.000 1.185 41 Q HN 0.799 nan 8.270 nan 0.000 0.410 42 V N 1.311 121.387 119.914 0.271 0.000 2.713 42 V HA 0.569 4.691 4.120 0.003 0.000 0.307 42 V C 0.095 176.442 176.094 0.423 0.000 1.052 42 V CA -0.832 61.702 62.300 0.390 0.000 0.967 42 V CB 1.693 33.763 31.823 0.413 0.000 1.019 42 V HN 0.774 nan 8.190 nan 0.000 0.459 43 S N 3.253 119.251 115.700 0.496 0.000 2.589 43 S HA 0.306 4.778 4.470 0.003 0.000 0.265 43 S C -2.344 172.454 174.600 0.329 0.000 1.342 43 S CA -0.274 58.157 58.200 0.385 0.000 1.005 43 S CB 0.039 63.400 63.200 0.269 0.000 0.909 43 S HN 0.848 nan 8.310 nan 0.000 0.555 44 P HA 0.059 nan 4.420 nan 0.000 0.260 44 P C -1.949 175.473 177.300 0.203 0.000 1.185 44 P CA -0.670 62.496 63.100 0.112 0.000 0.763 44 P CB 0.056 31.697 31.700 -0.099 0.000 0.776 45 P HA -0.024 nan 4.420 nan 0.000 0.255 45 P C -0.161 177.202 177.300 0.106 0.000 1.248 45 P CA 0.612 63.831 63.100 0.197 0.000 0.807 45 P CB 0.088 31.562 31.700 -0.377 0.000 1.150 46 N N 0.441 119.188 118.700 0.077 0.000 2.508 46 N HA 0.065 4.807 4.740 0.003 0.000 0.285 46 N C -0.243 175.232 175.510 -0.058 0.000 1.144 46 N CA -0.491 52.548 53.050 -0.018 0.000 0.978 46 N CB 1.532 39.929 38.487 -0.151 0.000 1.180 46 N HN -0.037 nan 8.380 nan 0.000 0.484 47 E N 0.528 120.675 120.200 -0.087 0.000 2.452 47 E HA -0.052 4.300 4.350 0.003 0.000 0.261 47 E C -0.431 176.081 176.600 -0.146 0.000 0.987 47 E CA -0.129 56.216 56.400 -0.092 0.000 0.926 47 E CB 0.360 30.008 29.700 -0.086 0.000 0.934 47 E HN 0.757 nan 8.360 nan 0.000 0.452 48 N N 1.761 120.380 118.700 -0.135 0.000 2.761 48 N HA 0.237 4.978 4.740 0.003 0.000 0.283 48 N C -1.006 174.395 175.510 -0.182 0.000 1.377 48 N CA -0.769 52.184 53.050 -0.162 0.000 0.791 48 N CB 0.987 39.402 38.487 -0.121 0.000 1.540 48 N HN 0.205 nan 8.380 nan 0.000 0.539 49 V N 0.415 120.217 119.914 -0.187 0.000 2.572 49 V HA 0.305 4.427 4.120 0.003 0.000 0.291 49 V C 0.629 176.678 176.094 -0.076 0.000 1.039 49 V CA -0.503 61.711 62.300 -0.143 0.000 1.055 49 V CB 0.476 32.263 31.823 -0.060 0.000 0.969 49 V HN 0.823 nan 8.190 nan 0.000 0.482 50 A N 7.336 130.141 122.820 -0.026 0.000 2.343 50 A HA 0.584 4.906 4.320 0.003 0.000 0.305 50 A C -0.213 177.326 177.584 -0.075 0.000 1.308 50 A CA -0.271 51.714 52.037 -0.087 0.000 0.949 50 A CB -0.334 18.658 19.000 -0.015 0.000 1.148 50 A HN 0.777 nan 8.150 nan 0.000 0.545 51 I N 2.372 122.810 120.570 -0.220 0.000 2.315 51 I HA 0.222 4.394 4.170 0.003 0.000 0.291 51 I C 0.558 176.479 176.117 -0.327 0.000 1.006 51 I CA -0.237 60.962 61.300 -0.167 0.000 1.265 51 I CB 1.209 39.094 38.000 -0.192 0.000 1.387 51 I HN 0.827 nan 8.210 nan 0.000 0.475 52 H N 2.898 121.913 119.070 -0.093 0.000 2.648 52 H HA 0.188 4.745 4.556 0.003 0.000 0.265 52 H C -0.016 175.298 175.328 -0.023 0.000 0.961 52 H CA 0.086 56.105 56.048 -0.049 0.000 1.185 52 H CB 0.323 30.099 29.762 0.025 0.000 1.449 52 H HN 0.380 nan 8.280 nan 0.000 0.523 53 N N 1.683 120.386 118.700 0.004 0.000 2.504 53 N HA 0.151 4.893 4.740 0.003 0.000 0.280 53 N C -2.600 172.820 175.510 -0.150 0.000 1.052 53 N CA -1.919 51.087 53.050 -0.073 0.000 0.887 53 N CB 1.506 39.978 38.487 -0.024 0.000 1.323 53 N HN -0.026 nan 8.380 nan 0.000 0.509 54 P HA 0.173 nan 4.420 nan 0.000 0.282 54 P C -0.663 176.389 177.300 -0.414 0.000 1.286 54 P CA -0.367 62.339 63.100 -0.657 0.000 0.777 54 P CB 0.598 31.340 31.700 -1.597 0.000 1.184 55 F N 1.659 121.357 119.950 -0.419 0.000 2.405 55 F HA 0.236 4.765 4.527 0.003 0.000 0.358 55 F C 0.594 176.361 175.800 -0.054 0.000 1.151 55 F CA -0.456 57.474 58.000 -0.117 0.000 1.161 55 F CB -0.140 38.886 39.000 0.044 0.000 1.245 55 F HN 0.199 nan 8.300 nan 0.000 0.545 56 R N 3.337 123.419 120.500 -0.698 0.000 3.205 56 R HA -0.143 4.199 4.340 0.003 0.000 0.249 56 R C -2.671 173.400 176.300 -0.382 0.000 0.937 56 R CA 0.221 55.923 56.100 -0.664 0.000 0.641 56 R CB -2.551 27.220 30.300 -0.881 0.000 1.114 56 R HN 0.425 nan 8.270 nan 0.000 0.451 57 P HA -0.071 nan 4.420 nan 0.000 0.269 57 P C 1.633 178.623 177.300 -0.518 0.000 1.215 57 P CA -0.351 62.419 63.100 -0.551 0.000 0.780 57 P CB 0.185 30.931 31.700 -1.591 0.000 0.898 58 W N 3.995 125.160 121.300 -0.225 0.000 2.325 58 W HA -0.152 4.510 4.660 0.003 0.000 0.299 58 W C 1.611 178.201 176.519 0.118 0.000 1.215 58 W CA 1.036 58.357 57.345 -0.040 0.000 1.244 58 W CB -1.875 27.701 29.460 0.192 0.000 1.140 58 W HN 0.485 nan 8.180 nan 0.000 0.523 59 W N 3.343 124.126 121.300 -0.863 0.000 2.961 59 W HA 0.008 4.670 4.660 0.003 0.000 0.240 59 W C 1.666 178.100 176.519 -0.141 0.000 1.305 59 W CA 0.883 57.832 57.345 -0.660 0.000 1.465 59 W CB -1.402 27.345 29.460 -1.188 0.000 1.135 59 W HN 0.224 nan 8.180 nan 0.000 0.688 60 E N 1.915 122.072 120.200 -0.071 0.000 2.204 60 E HA -0.200 4.151 4.350 0.003 0.000 0.195 60 E C 1.851 178.464 176.600 0.021 0.000 0.990 60 E CA 1.012 57.410 56.400 -0.003 0.000 0.821 60 E CB -0.598 28.978 29.700 -0.206 0.000 0.750 60 E HN 0.253 nan 8.360 nan 0.000 0.477 61 R N -0.356 120.135 120.500 -0.015 0.000 2.328 61 R HA -0.062 4.280 4.340 0.003 0.000 0.207 61 R C 0.450 176.552 176.300 -0.330 0.000 1.056 61 R CA 0.841 56.836 56.100 -0.175 0.000 1.016 61 R CB -0.094 30.066 30.300 -0.234 0.000 0.872 61 R HN 0.358 nan 8.270 nan 0.000 0.471 62 Y N 0.303 120.718 120.300 0.192 0.000 2.625 62 Y HA 0.202 4.753 4.550 0.003 0.000 0.285 62 Y C 0.140 176.187 175.900 0.244 0.000 1.168 62 Y CA -0.129 58.115 58.100 0.240 0.000 1.250 62 Y CB 0.492 39.135 38.460 0.305 0.000 1.130 62 Y HN -0.105 nan 8.280 nan 0.000 0.526 63 Q N 1.282 121.194 119.800 0.187 0.000 2.700 63 Q HA 0.285 4.626 4.340 0.003 0.000 0.249 63 Q C -2.757 173.231 176.000 -0.021 0.000 1.033 63 Q CA -2.066 53.813 55.803 0.125 0.000 0.804 63 Q CB 1.229 30.034 28.738 0.110 0.000 1.164 63 Q HN 0.080 nan 8.270 nan 0.000 0.500 64 P HA -0.033 nan 4.420 nan 0.000 0.268 64 P C 0.231 177.367 177.300 -0.273 0.000 1.205 64 P CA 0.070 63.051 63.100 -0.198 0.000 0.771 64 P CB 1.265 32.820 31.700 -0.241 0.000 0.858 65 V N 0.925 120.654 119.914 -0.308 0.000 3.307 65 V HA 0.093 4.215 4.120 0.003 0.000 0.244 65 V C 0.876 176.853 176.094 -0.194 0.000 1.196 65 V CA 1.476 63.616 62.300 -0.266 0.000 1.132 65 V CB 0.378 31.914 31.823 -0.479 0.000 0.875 65 V HN 0.799 nan 8.190 nan 0.000 0.468 66 S N -2.289 113.200 115.700 -0.350 0.000 2.672 66 S HA 0.454 4.925 4.470 0.003 0.000 0.271 66 S C -0.691 173.517 174.600 -0.652 0.000 1.171 66 S CA -0.417 57.510 58.200 -0.455 0.000 0.817 66 S CB 0.889 63.977 63.200 -0.187 0.000 1.150 66 S HN -0.005 nan 8.310 nan 0.000 0.478 67 Y N 0.851 121.003 120.300 -0.246 0.000 2.524 67 Y HA 0.443 4.994 4.550 0.003 0.000 0.266 67 Y C 0.817 176.633 175.900 -0.140 0.000 1.180 67 Y CA -0.710 57.161 58.100 -0.382 0.000 1.244 67 Y CB -0.288 37.901 38.460 -0.453 0.000 1.125 67 Y HN 0.383 nan 8.280 nan 0.000 0.524 68 K N 1.203 121.610 120.400 0.012 0.000 2.436 68 K HA 0.130 4.452 4.320 0.003 0.000 0.275 68 K C -0.191 176.450 176.600 0.068 0.000 0.999 68 K CA 0.075 56.401 56.287 0.066 0.000 0.980 68 K CB 0.542 33.065 32.500 0.038 0.000 0.919 68 K HN 0.183 nan 8.250 nan 0.000 0.484 69 L N 3.842 125.126 121.223 0.102 0.000 2.466 69 L HA 0.194 4.536 4.340 0.003 0.000 0.248 69 L C -0.362 176.581 176.870 0.122 0.000 1.240 69 L CA -0.586 54.289 54.840 0.057 0.000 1.180 69 L CB 0.075 42.103 42.059 -0.052 0.000 1.413 69 L HN 0.575 nan 8.230 nan 0.000 0.406 70 c N 2.123 120.789 118.600 0.111 0.000 2.679 70 c HA 0.727 5.298 4.570 0.003 0.000 0.354 70 c C 0.277 174.406 174.090 0.066 0.000 1.067 70 c CA -0.062 56.332 56.329 0.108 0.000 1.317 70 c CB 0.612 43.168 42.510 0.076 0.000 1.843 70 c HN 0.823 nan 8.230 nan 0.000 0.459 71 T N 2.248 116.840 114.554 0.064 0.000 2.681 71 T HA 0.495 4.846 4.350 0.003 0.000 0.296 71 T C 0.868 175.514 174.700 -0.090 0.000 1.157 71 T CA -0.722 61.368 62.100 -0.016 0.000 1.025 71 T CB 1.076 69.944 68.868 0.000 0.000 1.441 71 T HN 0.562 nan 8.240 nan 0.000 0.504 72 R N 0.157 120.572 120.500 -0.142 0.000 2.237 72 R HA 0.027 4.368 4.340 0.003 0.000 0.219 72 R C 2.030 178.165 176.300 -0.275 0.000 1.080 72 R CA 1.031 57.026 56.100 -0.175 0.000 0.995 72 R CB -0.403 29.793 30.300 -0.174 0.000 0.875 72 R HN 0.557 nan 8.270 nan 0.000 0.462 73 S N -0.400 115.024 115.700 -0.459 0.000 2.489 73 S HA 0.116 4.587 4.470 0.003 0.000 0.228 73 S C 0.809 174.842 174.600 -0.945 0.000 0.995 73 S CA 0.667 58.329 58.200 -0.896 0.000 0.934 73 S CB 0.616 62.719 63.200 -1.829 0.000 0.771 73 S HN 0.656 nan 8.310 nan 0.000 0.522 74 G N 1.515 110.035 108.800 -0.466 0.000 2.359 74 G HA2 0.084 4.046 3.960 0.003 0.000 0.303 74 G HA3 0.084 4.046 3.960 0.003 0.000 0.303 74 G C -1.296 173.753 174.900 0.250 0.000 1.293 74 G CA -0.585 44.473 45.100 -0.070 0.000 0.964 74 G HN 0.328 nan 8.290 nan 0.000 0.531 75 N N -0.599 118.281 118.700 0.300 0.000 2.566 75 N HA 0.415 5.156 4.740 0.003 0.000 0.299 75 N C 1.117 176.825 175.510 0.328 0.000 1.277 75 N CA 0.143 53.355 53.050 0.270 0.000 0.965 75 N CB 0.794 39.382 38.487 0.168 0.000 1.142 75 N HN 0.814 nan 8.380 nan 0.000 0.596 76 E N -0.711 119.626 120.200 0.227 0.000 2.058 76 E HA -0.243 4.108 4.350 0.003 0.000 0.194 76 E C 0.465 177.195 176.600 0.216 0.000 0.997 76 E CA 1.550 58.075 56.400 0.209 0.000 0.801 76 E CB -0.135 29.674 29.700 0.182 0.000 0.746 76 E HN 0.520 nan 8.360 nan 0.000 0.450 77 D N 0.453 120.962 120.400 0.181 0.000 2.104 77 D HA -0.177 4.465 4.640 0.003 0.000 0.194 77 D C 1.827 178.220 176.300 0.155 0.000 0.994 77 D CA 1.304 55.393 54.000 0.148 0.000 0.830 77 D CB -0.198 40.675 40.800 0.121 0.000 0.959 77 D HN 0.377 nan 8.370 nan 0.000 0.452 78 E N -0.318 120.012 120.200 0.217 0.000 2.110 78 E HA -0.149 4.203 4.350 0.003 0.000 0.193 78 E C 1.931 178.656 176.600 0.209 0.000 0.988 78 E CA 0.388 56.940 56.400 0.252 0.000 0.804 78 E CB -0.198 29.716 29.700 0.356 0.000 0.745 78 E HN 0.220 nan 8.360 nan 0.000 0.458 79 F N 1.759 121.713 119.950 0.006 0.000 2.102 79 F HA -0.169 4.360 4.527 0.003 0.000 0.298 79 F C 2.237 177.879 175.800 -0.264 0.000 1.105 79 F CA 1.563 59.293 58.000 -0.450 0.000 1.239 79 F CB 0.069 38.724 39.000 -0.573 0.000 0.991 79 F HN -0.207 nan 8.300 nan 0.000 0.474 80 R N 0.124 120.615 120.500 -0.015 0.000 2.081 80 R HA -0.208 4.134 4.340 0.003 0.000 0.235 80 R C 2.321 178.560 176.300 -0.102 0.000 1.131 80 R CA 1.461 57.530 56.100 -0.052 0.000 0.960 80 R CB -0.842 29.503 30.300 0.077 0.000 0.856 80 R HN 0.429 nan 8.270 nan 0.000 0.436 81 N N 0.984 119.656 118.700 -0.046 0.000 2.120 81 N HA -0.215 4.527 4.740 0.003 0.000 0.188 81 N C 1.847 177.298 175.510 -0.097 0.000 1.024 81 N CA 1.355 54.387 53.050 -0.030 0.000 0.852 81 N CB 0.009 38.511 38.487 0.026 0.000 1.003 81 N HN 0.220 nan 8.380 nan 0.000 0.424 82 M N 0.887 120.390 119.600 -0.163 0.000 2.065 82 M HA -0.158 4.323 4.480 0.003 0.000 0.259 82 M C 2.025 178.122 176.300 -0.338 0.000 1.071 82 M CA 1.540 56.708 55.300 -0.220 0.000 1.109 82 M CB -0.200 32.252 32.600 -0.247 0.000 1.313 82 M HN -0.022 nan 8.290 nan 0.000 0.408 83 V N 0.635 120.241 119.914 -0.515 0.000 2.287 83 V HA -0.297 3.825 4.120 0.003 0.000 0.248 83 V C 2.358 178.177 176.094 -0.457 0.000 1.053 83 V CA 2.441 64.423 62.300 -0.530 0.000 1.027 83 V CB -1.383 30.093 31.823 -0.579 0.000 0.646 83 V HN 0.610 nan 8.190 nan 0.000 0.447 84 T N -0.352 114.040 114.554 -0.270 0.000 2.652 84 T HA -0.239 4.113 4.350 0.003 0.000 0.267 84 T C 2.081 176.689 174.700 -0.153 0.000 1.039 84 T CA 1.873 63.900 62.100 -0.122 0.000 1.153 84 T CB -0.273 68.653 68.868 0.097 0.000 0.863 84 T HN 0.419 nan 8.240 nan 0.000 0.428 85 R N -0.081 120.346 120.500 -0.122 0.000 2.096 85 R HA -0.036 4.305 4.340 0.003 0.000 0.235 85 R C 2.814 179.025 176.300 -0.149 0.000 1.127 85 R CA 1.315 57.360 56.100 -0.092 0.000 0.968 85 R CB -0.702 29.563 30.300 -0.058 0.000 0.861 85 R HN 0.396 nan 8.270 nan 0.000 0.440 86 c N 0.657 119.124 118.600 -0.222 0.000 2.462 86 c HA -0.032 4.540 4.570 0.003 0.000 0.278 86 c C 2.304 176.190 174.090 -0.339 0.000 1.253 86 c CA 0.470 56.651 56.329 -0.246 0.000 1.713 86 c CB -0.968 41.384 42.510 -0.262 0.000 2.049 86 c HN 0.517 nan 8.230 nan 0.000 0.477 87 N N 1.618 119.973 118.700 -0.574 0.000 2.149 87 N HA -0.112 4.629 4.740 0.003 0.000 0.188 87 N C 1.294 176.460 175.510 -0.573 0.000 1.019 87 N CA 1.192 53.717 53.050 -0.874 0.000 0.857 87 N CB -0.710 36.596 38.487 -1.969 0.000 0.997 87 N HN 0.510 nan 8.380 nan 0.000 0.426 88 N N 0.362 118.876 118.700 -0.310 0.000 2.364 88 N HA -0.088 4.654 4.740 0.003 0.000 0.183 88 N C 1.350 176.831 175.510 -0.047 0.000 1.022 88 N CA 0.577 53.613 53.050 -0.022 0.000 0.883 88 N CB 0.051 38.574 38.487 0.060 0.000 0.965 88 N HN 0.280 nan 8.380 nan 0.000 0.438 89 V N -4.487 115.368 119.914 -0.098 0.000 3.376 89 V HA 0.541 4.663 4.120 0.003 0.000 0.313 89 V C 1.054 177.101 176.094 -0.078 0.000 1.393 89 V CA 0.151 62.412 62.300 -0.065 0.000 1.125 89 V CB -0.068 31.727 31.823 -0.045 0.000 1.037 89 V HN 0.158 nan 8.190 nan 0.000 0.440 90 G N 0.248 108.971 108.800 -0.128 0.000 2.149 90 G HA2 -0.177 3.784 3.960 0.003 0.000 0.235 90 G HA3 -0.177 3.784 3.960 0.003 0.000 0.235 90 G C -0.112 174.731 174.900 -0.096 0.000 1.018 90 G CA 0.109 45.140 45.100 -0.116 0.000 0.728 90 G HN 0.958 nan 8.290 nan 0.000 0.508 91 V N 1.669 121.506 119.914 -0.128 0.000 2.409 91 V HA 0.640 4.762 4.120 0.003 0.000 0.291 91 V C 0.458 176.460 176.094 -0.152 0.000 1.020 91 V CA -1.342 60.908 62.300 -0.084 0.000 0.848 91 V CB 1.575 33.362 31.823 -0.059 0.000 0.990 91 V HN 0.341 nan 8.190 nan 0.000 0.430 92 R N 3.981 124.423 120.500 -0.096 0.000 2.543 92 R HA 0.594 4.936 4.340 0.003 0.000 0.268 92 R C -0.686 175.420 176.300 -0.324 0.000 1.067 92 R CA -0.756 55.206 56.100 -0.230 0.000 1.142 92 R CB 1.059 31.221 30.300 -0.231 0.000 1.110 92 R HN 0.435 nan 8.270 nan 0.000 0.549 93 I N 2.220 122.476 120.570 -0.522 0.000 2.465 93 I HA 0.303 4.475 4.170 0.003 0.000 0.291 93 I C -0.762 174.965 176.117 -0.650 0.000 1.014 93 I CA -0.897 60.141 61.300 -0.436 0.000 1.093 93 I CB 1.281 39.041 38.000 -0.401 0.000 1.267 93 I HN 0.429 nan 8.210 nan 0.000 0.431 94 Y N 4.644 124.912 120.300 -0.053 0.000 2.341 94 Y HA 0.501 5.053 4.550 0.003 0.000 0.338 94 Y C 0.227 176.091 175.900 -0.060 0.000 0.965 94 Y CA -0.969 57.093 58.100 -0.063 0.000 1.108 94 Y CB 1.935 40.488 38.460 0.156 0.000 1.180 94 Y HN 0.179 nan 8.280 nan 0.000 0.458 95 V N 3.052 122.937 119.914 -0.049 0.000 2.439 95 V HA 0.109 4.231 4.120 0.003 0.000 0.282 95 V C -0.240 175.939 176.094 0.141 0.000 1.039 95 V CA -0.770 61.572 62.300 0.070 0.000 0.913 95 V CB 1.494 33.361 31.823 0.073 0.000 0.983 95 V HN 0.682 nan 8.190 nan 0.000 0.460 96 D N 4.418 124.911 120.400 0.154 0.000 2.359 96 D HA 0.309 4.951 4.640 0.003 0.000 0.250 96 D C 0.096 176.510 176.300 0.190 0.000 1.264 96 D CA 0.043 54.133 54.000 0.151 0.000 0.911 96 D CB 1.027 41.948 40.800 0.201 0.000 1.056 96 D HN 0.670 nan 8.370 nan 0.000 0.499 97 A N 3.918 126.836 122.820 0.164 0.000 2.252 97 A HA 0.428 4.750 4.320 0.003 0.000 0.309 97 A C -0.216 177.438 177.584 0.118 0.000 1.285 97 A CA -0.670 51.458 52.037 0.151 0.000 0.900 97 A CB 0.867 19.867 19.000 0.000 0.000 1.157 97 A HN 0.359 nan 8.150 nan 0.000 0.536 98 V N 5.330 125.323 119.914 0.132 0.000 2.270 98 V HA 0.207 4.329 4.120 0.003 0.000 0.263 98 V C 0.699 176.766 176.094 -0.046 0.000 1.066 98 V CA 0.235 62.557 62.300 0.038 0.000 0.857 98 V CB -0.216 31.633 31.823 0.044 0.000 1.099 98 V HN 0.879 nan 8.190 nan 0.000 0.476 99 I N 0.567 121.092 120.570 -0.074 0.000 4.240 99 I HA 0.362 4.533 4.170 0.003 0.000 0.331 99 I C 1.478 177.546 176.117 -0.082 0.000 1.381 99 I CA 0.220 61.491 61.300 -0.048 0.000 1.136 99 I CB 0.223 38.197 38.000 -0.043 0.000 1.137 99 I HN 0.446 nan 8.210 nan 0.000 0.411 100 N N 1.732 120.350 118.700 -0.137 0.000 2.354 100 N HA -0.076 4.666 4.740 0.003 0.000 0.179 100 N C 0.400 175.929 175.510 0.032 0.000 1.021 100 N CA 1.055 54.099 53.050 -0.009 0.000 0.887 100 N CB 0.146 38.723 38.487 0.149 0.000 0.974 100 N HN 0.709 nan 8.380 nan 0.000 0.437 101 H N -3.567 115.514 119.070 0.018 0.000 3.003 101 H HA 0.246 4.804 4.556 0.003 0.000 0.327 101 H C -0.642 174.674 175.328 -0.020 0.000 1.353 101 H CA -0.965 55.092 56.048 0.014 0.000 1.142 101 H CB 0.496 30.268 29.762 0.016 0.000 1.864 101 H HN -0.195 nan 8.280 nan 0.000 0.529 102 M N 0.968 120.647 119.600 0.130 0.000 2.330 102 M HA 0.301 4.783 4.480 0.003 0.000 0.218 102 M C 1.231 177.583 176.300 0.086 0.000 0.801 102 M CA -0.385 54.864 55.300 -0.084 0.000 1.764 102 M CB 0.016 32.276 32.600 -0.566 0.000 1.138 102 M HN 0.861 nan 8.290 nan 0.000 0.873 103 C N -0.107 119.221 119.300 0.048 0.000 2.574 103 C HA 0.767 5.228 4.460 0.003 0.000 0.335 103 C C 1.003 176.058 174.990 0.109 0.000 1.493 103 C CA -0.878 58.213 59.018 0.121 0.000 2.217 103 C CB -0.596 27.224 27.740 0.133 0.000 2.056 103 C HN 0.837 nan 8.230 nan 0.000 0.607 104 G N 1.258 110.106 108.800 0.081 0.000 2.380 104 G HA2 0.238 4.200 3.960 0.003 0.000 0.242 104 G HA3 0.238 4.200 3.960 0.003 0.000 0.242 104 G C 0.631 175.554 174.900 0.038 0.000 1.298 104 G CA 0.393 45.508 45.100 0.025 0.000 0.878 104 G HN 1.076 nan 8.290 nan 0.000 0.542 105 N N 1.108 119.801 118.700 -0.011 0.000 2.364 105 N HA -0.049 4.693 4.740 0.003 0.000 0.183 105 N C 1.603 177.097 175.510 -0.027 0.000 1.022 105 N CA 1.529 54.561 53.050 -0.029 0.000 0.883 105 N CB 0.100 38.551 38.487 -0.060 0.000 0.965 105 N HN 0.447 nan 8.380 nan 0.000 0.438 106 A N -0.104 122.707 122.820 -0.017 0.000 2.348 106 A HA 0.349 4.671 4.320 0.003 0.000 0.224 106 A C 0.292 177.875 177.584 -0.002 0.000 1.227 106 A CA -0.451 51.575 52.037 -0.019 0.000 0.885 106 A CB 0.074 19.059 19.000 -0.025 0.000 0.933 106 A HN 0.100 nan 8.150 nan 0.000 0.506 107 V N 2.548 122.483 119.914 0.036 0.000 2.673 107 V HA 0.092 4.214 4.120 0.003 0.000 0.303 107 V C 0.801 176.888 176.094 -0.012 0.000 1.046 107 V CA 0.153 62.494 62.300 0.068 0.000 1.126 107 V CB 0.655 32.596 31.823 0.197 0.000 0.934 107 V HN 0.570 nan 8.190 nan 0.000 0.487 108 S N 4.006 119.675 115.700 -0.051 0.000 2.585 108 S HA 0.575 5.046 4.470 0.003 0.000 0.273 108 S C 0.352 174.746 174.600 -0.344 0.000 1.339 108 S CA -0.322 57.789 58.200 -0.148 0.000 1.028 108 S CB 0.967 64.100 63.200 -0.112 0.000 0.906 108 S HN 1.180 nan 8.310 nan 0.000 0.528 109 A N 1.600 124.184 122.820 -0.393 0.000 2.425 109 A HA 0.674 4.996 4.320 0.003 0.000 0.242 109 A C 1.039 178.262 177.584 -0.601 0.000 1.077 109 A CA 0.393 52.050 52.037 -0.633 0.000 0.781 109 A CB -0.640 18.125 19.000 -0.393 0.000 1.020 109 A HN 1.878 nan 8.150 nan 0.000 0.494 110 G N -0.751 107.532 108.800 -0.860 0.000 2.291 110 G HA2 0.375 4.336 3.960 0.003 0.000 0.249 110 G HA3 0.375 4.336 3.960 0.003 0.000 0.249 110 G C 0.048 174.726 174.900 -0.370 0.000 1.340 110 G CA 0.574 45.437 45.100 -0.394 0.000 1.017 110 G HN 1.760 nan 8.290 nan 0.000 0.470 111 T N -2.249 112.272 114.554 -0.054 0.000 3.331 111 T HA 0.538 4.890 4.350 0.003 0.000 0.282 111 T C 0.688 175.489 174.700 0.170 0.000 1.010 111 T CA 0.948 63.116 62.100 0.114 0.000 0.928 111 T CB 0.688 69.634 68.868 0.130 0.000 1.154 111 T HN 1.207 nan 8.240 nan 0.000 0.516 112 S N 2.788 118.609 115.700 0.202 0.000 3.869 112 S HA 0.514 4.986 4.470 0.003 0.000 0.241 112 S C 0.061 174.834 174.600 0.288 0.000 1.363 112 S CA -0.503 57.828 58.200 0.218 0.000 0.894 112 S CB -0.959 62.347 63.200 0.176 0.000 1.519 112 S HN 0.754 nan 8.310 nan 0.000 0.470 113 S N 1.337 117.150 115.700 0.189 0.000 2.579 113 S HA 0.375 4.847 4.470 0.003 0.000 0.272 113 S C 0.878 175.496 174.600 0.030 0.000 1.141 113 S CA -0.393 57.846 58.200 0.064 0.000 0.843 113 S CB 0.980 64.201 63.200 0.036 0.000 1.122 113 S HN 0.447 nan 8.310 nan 0.000 0.468 114 T N -3.094 111.447 114.554 -0.022 0.000 3.051 114 T HA -0.036 4.316 4.350 0.003 0.000 0.269 114 T C 1.046 175.749 174.700 0.007 0.000 1.127 114 T CA 0.920 63.008 62.100 -0.020 0.000 1.107 114 T CB -0.578 68.261 68.868 -0.047 0.000 0.898 114 T HN 0.636 nan 8.240 nan 0.000 0.517 115 c N 0.811 119.422 118.600 0.018 0.000 3.255 115 c HA 0.675 5.246 4.570 0.003 0.000 0.282 115 c C 2.046 176.170 174.090 0.057 0.000 1.441 115 c CA -0.179 56.172 56.329 0.037 0.000 1.785 115 c CB -1.036 41.494 42.510 0.034 0.000 2.583 115 c HN 0.874 nan 8.230 nan 0.000 0.615 116 G N 1.493 110.337 108.800 0.073 0.000 2.184 116 G HA2 -0.234 3.728 3.960 0.003 0.000 0.264 116 G HA3 -0.234 3.728 3.960 0.003 0.000 0.264 116 G C 0.246 175.223 174.900 0.128 0.000 0.975 116 G CA 0.617 45.774 45.100 0.096 0.000 0.642 116 G HN 0.581 nan 8.290 nan 0.000 0.536 117 S N -0.131 115.647 115.700 0.130 0.000 2.549 117 S HA 0.348 4.820 4.470 0.003 0.000 0.286 117 S C 0.129 174.897 174.600 0.280 0.000 1.314 117 S CA -0.303 57.999 58.200 0.170 0.000 1.062 117 S CB 0.650 63.925 63.200 0.126 0.000 0.865 117 S HN 0.546 nan 8.310 nan 0.000 0.498 118 Y N 4.463 124.847 120.300 0.141 0.000 2.411 118 Y HA 0.451 5.003 4.550 0.002 0.000 0.333 118 Y C -0.347 175.667 175.900 0.190 0.000 1.186 118 Y CA -0.488 57.672 58.100 0.100 0.000 1.381 118 Y CB 0.212 38.675 38.460 0.005 0.000 1.273 118 Y HN 0.558 nan 8.280 nan 0.000 0.546 119 F N 3.633 123.064 119.950 -0.864 0.000 2.654 119 F HA 0.446 4.974 4.527 0.003 0.000 0.308 119 F C -1.798 173.374 175.800 -1.047 0.000 1.108 119 F CA -1.461 56.039 58.000 -0.833 0.000 0.957 119 F CB 1.314 40.003 39.000 -0.518 0.000 1.309 119 F HN 0.406 nan 8.300 nan 0.000 0.446 120 N N 3.139 121.309 118.700 -0.885 0.000 2.664 120 N HA 0.409 5.151 4.740 0.003 0.000 0.257 120 N C -2.524 172.690 175.510 -0.493 0.000 1.108 120 N CA -2.203 50.457 53.050 -0.651 0.000 0.822 120 N CB 1.888 40.164 38.487 -0.352 0.000 1.199 120 N HN 0.300 nan 8.380 nan 0.000 0.529 121 P HA -0.004 nan 4.420 nan 0.000 0.217 121 P C 1.314 178.517 177.300 -0.162 0.000 1.150 121 P CA 0.966 63.970 63.100 -0.161 0.000 0.832 121 P CB 0.258 31.976 31.700 0.031 0.000 0.787 122 G N 0.082 108.786 108.800 -0.161 0.000 2.440 122 G HA2 -0.256 3.705 3.960 0.003 0.000 0.218 122 G HA3 -0.256 3.705 3.960 0.003 0.000 0.218 122 G C 1.546 176.370 174.900 -0.126 0.000 1.154 122 G CA 1.366 46.389 45.100 -0.128 0.000 0.767 122 G HN 0.444 nan 8.290 nan 0.000 0.552 123 S N -1.248 114.373 115.700 -0.133 0.000 2.556 123 S HA 0.281 4.752 4.470 0.003 0.000 0.216 123 S C 1.102 175.643 174.600 -0.098 0.000 0.970 123 S CA 0.320 58.458 58.200 -0.104 0.000 0.912 123 S CB 0.208 63.366 63.200 -0.069 0.000 0.790 123 S HN 0.346 nan 8.310 nan 0.000 0.504 124 R N 0.342 120.756 120.500 -0.143 0.000 3.531 124 R HA -0.119 4.223 4.340 0.003 0.000 0.280 124 R C -1.681 174.709 176.300 0.149 0.000 1.130 124 R CA 0.874 56.921 56.100 -0.089 0.000 0.757 124 R CB -2.277 27.924 30.300 -0.165 0.000 1.218 124 R HN 0.422 nan 8.270 nan 0.000 0.454 125 D N -0.177 120.179 120.400 -0.074 0.000 2.373 125 D HA 0.298 4.940 4.640 0.003 0.000 0.227 125 D C -0.725 175.455 176.300 -0.199 0.000 1.091 125 D CA 0.014 54.022 54.000 0.015 0.000 0.840 125 D CB 0.447 41.243 40.800 -0.007 0.000 1.060 125 D HN 0.062 nan 8.370 nan 0.000 0.502 126 F N 4.285 124.398 119.950 0.273 0.000 2.550 126 F HA 0.270 4.798 4.527 0.002 0.000 0.348 126 F C -1.469 174.435 175.800 0.172 0.000 1.219 126 F CA -1.537 56.606 58.000 0.238 0.000 1.203 126 F CB 1.817 40.995 39.000 0.296 0.000 1.436 126 F HN 0.247 nan 8.300 nan 0.000 0.541 127 P HA -0.084 nan 4.420 nan 0.000 0.229 127 P C 1.299 178.684 177.300 0.142 0.000 1.160 127 P CA 0.824 64.042 63.100 0.198 0.000 0.777 127 P CB 0.324 32.138 31.700 0.189 0.000 0.814 128 A N -0.352 122.550 122.820 0.136 0.000 2.206 128 A HA 0.040 4.361 4.320 0.003 0.000 0.211 128 A C 2.157 179.741 177.584 -0.001 0.000 1.158 128 A CA 0.736 52.815 52.037 0.069 0.000 0.761 128 A CB -1.136 17.901 19.000 0.062 0.000 0.801 128 A HN 0.053 nan 8.150 nan 0.000 0.473 129 V N 0.808 120.698 119.914 -0.040 0.000 2.300 129 V HA 0.007 4.129 4.120 0.003 0.000 0.241 129 V C -1.397 174.641 176.094 -0.093 0.000 1.034 129 V CA 1.240 63.424 62.300 -0.193 0.000 1.021 129 V CB -1.029 30.441 31.823 -0.590 0.000 0.662 129 V HN 0.463 nan 8.190 nan 0.000 0.458 130 P HA 0.310 nan 4.420 nan 0.000 0.288 130 P C -1.754 175.616 177.300 0.118 0.000 1.267 130 P CA -0.004 63.144 63.100 0.080 0.000 0.815 130 P CB 1.021 32.814 31.700 0.155 0.000 0.989 131 Y N -0.034 120.472 120.300 0.343 0.000 2.524 131 Y HA 0.515 5.067 4.550 0.003 0.000 0.344 131 Y C 1.063 177.209 175.900 0.409 0.000 1.012 131 Y CA -0.518 57.800 58.100 0.363 0.000 1.068 131 Y CB 2.151 40.788 38.460 0.295 0.000 1.249 131 Y HN 0.468 nan 8.280 nan 0.000 0.468 132 S N -1.128 114.908 115.700 0.560 0.000 2.740 132 S HA 0.561 5.033 4.470 0.003 0.000 0.300 132 S C 1.078 175.939 174.600 0.435 0.000 1.147 132 S CA -0.367 58.096 58.200 0.439 0.000 0.871 132 S CB 1.201 64.608 63.200 0.344 0.000 1.173 132 S HN 0.860 nan 8.310 nan 0.000 0.510 133 G N -0.081 108.826 108.800 0.178 0.000 2.507 133 G HA2 -0.211 3.751 3.960 0.003 0.000 0.221 133 G HA3 -0.211 3.751 3.960 0.003 0.000 0.221 133 G C 0.756 175.660 174.900 0.006 0.000 1.119 133 G CA 0.824 45.941 45.100 0.028 0.000 0.751 133 G HN 0.799 nan 8.290 nan 0.000 0.574 134 W N 0.641 122.052 121.300 0.185 0.000 2.611 134 W HA 0.129 4.789 4.660 -0.000 0.000 0.251 134 W C 1.283 177.850 176.519 0.080 0.000 1.265 134 W CA 0.385 57.794 57.345 0.108 0.000 1.295 134 W CB 0.336 29.827 29.460 0.050 0.000 1.129 134 W HN 0.120 nan 8.180 nan 0.000 0.630 135 D N -1.323 119.206 120.400 0.215 0.000 2.363 135 D HA 0.112 4.754 4.640 0.003 0.000 0.214 135 D C -0.371 175.622 176.300 -0.512 0.000 1.093 135 D CA 0.331 54.269 54.000 -0.103 0.000 0.837 135 D CB -0.060 40.660 40.800 -0.134 0.000 0.948 135 D HN 0.024 nan 8.370 nan 0.000 0.507 136 F N 0.247 120.208 119.950 0.019 0.000 2.556 136 F HA 0.318 4.846 4.527 0.002 0.000 0.327 136 F C 1.369 177.180 175.800 0.019 0.000 1.059 136 F CA -1.045 56.948 58.000 -0.012 0.000 0.953 136 F CB 0.937 39.930 39.000 -0.011 0.000 1.227 136 F HN -0.380 nan 8.300 nan 0.000 0.478 137 N N 0.985 119.811 118.700 0.209 0.000 2.362 137 N HA -0.033 4.709 4.740 0.003 0.000 0.204 137 N C 0.708 176.286 175.510 0.114 0.000 1.166 137 N CA 0.326 53.458 53.050 0.138 0.000 0.831 137 N CB -0.279 38.282 38.487 0.123 0.000 1.008 137 N HN 0.550 nan 8.380 nan 0.000 0.472 138 D N -0.238 120.230 120.400 0.113 0.000 2.182 138 D HA -0.119 4.523 4.640 0.003 0.000 0.201 138 D C 1.692 178.018 176.300 0.043 0.000 0.986 138 D CA 0.974 55.007 54.000 0.056 0.000 0.847 138 D CB 0.010 40.821 40.800 0.018 0.000 0.942 138 D HN 0.343 nan 8.370 nan 0.000 0.467 139 G N 0.312 109.145 108.800 0.056 0.000 2.623 139 G HA2 -0.145 3.816 3.960 0.003 0.000 0.214 139 G HA3 -0.145 3.816 3.960 0.003 0.000 0.214 139 G C 1.588 176.523 174.900 0.058 0.000 1.138 139 G CA 0.007 45.137 45.100 0.051 0.000 0.794 139 G HN 0.181 nan 8.290 nan 0.000 0.535 140 K N -0.615 119.827 120.400 0.070 0.000 2.242 140 K HA 0.094 4.416 4.320 0.003 0.000 0.200 140 K C 0.847 177.490 176.600 0.071 0.000 1.050 140 K CA -0.208 56.124 56.287 0.075 0.000 0.981 140 K CB -0.000 32.557 32.500 0.096 0.000 0.795 140 K HN 0.243 nan 8.250 nan 0.000 0.477 141 c N 2.007 120.645 118.600 0.063 0.000 2.662 141 c HA 0.131 4.703 4.570 0.003 0.000 0.420 141 c C 0.821 174.931 174.090 0.034 0.000 1.314 141 c CA 0.168 56.526 56.329 0.048 0.000 1.963 141 c CB -0.161 42.369 42.510 0.033 0.000 2.686 141 c HN 0.402 nan 8.230 nan 0.000 0.609 142 K N 2.251 122.668 120.400 0.028 0.000 2.413 142 K HA 0.127 4.448 4.320 0.003 0.000 0.204 142 K C 0.682 177.288 176.600 0.010 0.000 1.041 142 K CA 0.011 56.311 56.287 0.021 0.000 1.082 142 K CB 0.500 33.016 32.500 0.027 0.000 0.871 142 K HN 0.897 nan 8.250 nan 0.000 0.535 143 T N -3.258 111.298 114.554 0.002 0.000 2.899 143 T HA 0.253 4.605 4.350 0.003 0.000 0.284 143 T C 1.470 176.166 174.700 -0.006 0.000 1.004 143 T CA -0.445 61.651 62.100 -0.006 0.000 1.043 143 T CB 1.729 70.587 68.868 -0.017 0.000 1.013 143 T HN 0.114 nan 8.240 nan 0.000 0.518 144 G N 0.967 109.762 108.800 -0.008 0.000 2.440 144 G HA2 -0.226 3.736 3.960 0.003 0.000 0.218 144 G HA3 -0.226 3.736 3.960 0.003 0.000 0.218 144 G C 1.746 176.639 174.900 -0.012 0.000 1.154 144 G CA 0.998 46.093 45.100 -0.008 0.000 0.767 144 G HN 1.000 nan 8.290 nan 0.000 0.552 145 S N -0.487 115.203 115.700 -0.016 0.000 2.489 145 S HA 0.305 4.777 4.470 0.003 0.000 0.228 145 S C 2.101 176.687 174.600 -0.024 0.000 0.995 145 S CA 1.081 59.268 58.200 -0.022 0.000 0.934 145 S CB -0.167 63.018 63.200 -0.025 0.000 0.771 145 S HN 1.600 nan 8.310 nan 0.000 0.522 146 G N 1.052 109.839 108.800 -0.020 0.000 2.212 146 G HA2 -0.227 3.735 3.960 0.003 0.000 0.266 146 G HA3 -0.227 3.735 3.960 0.003 0.000 0.266 146 G C -0.356 174.528 174.900 -0.027 0.000 0.978 146 G CA 0.459 45.548 45.100 -0.019 0.000 0.632 146 G HN 0.586 nan 8.290 nan 0.000 0.537 147 D N -0.084 120.293 120.400 -0.037 0.000 2.326 147 D HA 0.555 5.197 4.640 0.003 0.000 0.251 147 D C 1.069 177.332 176.300 -0.061 0.000 1.023 147 D CA -0.677 53.292 54.000 -0.052 0.000 0.966 147 D CB 0.878 41.645 40.800 -0.055 0.000 1.156 147 D HN 0.248 nan 8.370 nan 0.000 0.494 148 I N 1.179 121.697 120.570 -0.086 0.000 2.598 148 I HA -0.032 4.139 4.170 0.003 0.000 0.284 148 I C 1.265 177.323 176.117 -0.098 0.000 1.140 148 I CA 0.590 61.810 61.300 -0.133 0.000 1.420 148 I CB 0.409 38.272 38.000 -0.228 0.000 1.387 148 I HN 0.316 nan 8.210 nan 0.000 0.553 149 E N 3.508 123.656 120.200 -0.087 0.000 2.465 149 E HA 0.082 4.434 4.350 0.003 0.000 0.209 149 E C -0.082 176.514 176.600 -0.005 0.000 0.951 149 E CA 0.055 56.435 56.400 -0.032 0.000 0.997 149 E CB 0.511 30.198 29.700 -0.023 0.000 1.025 149 E HN 0.525 nan 8.360 nan 0.000 0.500 150 N N -0.354 118.316 118.700 -0.050 0.000 2.599 150 N HA 0.059 4.801 4.740 0.003 0.000 0.283 150 N C -0.937 174.549 175.510 -0.040 0.000 1.160 150 N CA -0.278 52.774 53.050 0.003 0.000 0.869 150 N CB 0.330 38.814 38.487 -0.005 0.000 1.448 150 N HN -0.122 nan 8.380 nan 0.000 0.535 151 Y N 1.411 121.703 120.300 -0.014 0.000 2.571 151 Y HA 0.084 4.637 4.550 0.003 0.000 0.294 151 Y C 1.473 177.356 175.900 -0.028 0.000 1.141 151 Y CA 0.539 58.623 58.100 -0.026 0.000 1.308 151 Y CB 0.142 38.585 38.460 -0.029 0.000 1.002 151 Y HN 0.532 nan 8.280 nan 0.000 0.551 152 N N 0.000 118.756 118.700 0.093 0.000 2.550 152 N HA -0.099 4.643 4.740 0.003 0.000 0.186 152 N C -0.217 175.304 175.510 0.018 0.000 1.110 152 N CA 0.812 53.892 53.050 0.050 0.000 0.912 152 N CB -0.116 38.395 38.487 0.040 0.000 0.968 152 N HN 0.269 nan 8.380 nan 0.000 0.448 153 D N -0.176 120.219 120.400 -0.009 0.000 2.472 153 D HA 0.388 5.029 4.640 0.003 0.000 0.234 153 D C 0.726 176.994 176.300 -0.053 0.000 1.088 153 D CA -0.536 53.452 54.000 -0.020 0.000 0.882 153 D CB 0.898 41.686 40.800 -0.021 0.000 1.037 153 D HN 0.016 nan 8.370 nan 0.000 0.520 154 A N 2.872 125.670 122.820 -0.037 0.000 1.978 154 A HA -0.150 4.172 4.320 0.003 0.000 0.220 154 A C 1.992 179.488 177.584 -0.147 0.000 1.170 154 A CA 1.705 53.685 52.037 -0.095 0.000 0.636 154 A CB -0.466 18.506 19.000 -0.047 0.000 0.810 154 A HN 0.583 nan 8.150 nan 0.000 0.448 155 T N 0.435 114.989 114.554 0.001 0.000 2.701 155 T HA -0.189 4.162 4.350 0.003 0.000 0.263 155 T C 2.142 176.845 174.700 0.005 0.000 1.040 155 T CA 1.707 63.869 62.100 0.103 0.000 1.147 155 T CB -0.353 68.637 68.868 0.203 0.000 0.865 155 T HN 0.875 nan 8.240 nan 0.000 0.426 156 Q N 1.059 120.842 119.800 -0.030 0.000 2.170 156 Q HA -0.051 4.291 4.340 0.003 0.000 0.203 156 Q C 2.141 178.063 176.000 -0.129 0.000 0.976 156 Q CA 1.178 56.947 55.803 -0.057 0.000 0.858 156 Q CB -0.737 27.965 28.738 -0.061 0.000 0.907 156 Q HN 0.314 nan 8.270 nan 0.000 0.433 157 V N 0.988 120.773 119.914 -0.215 0.000 2.469 157 V HA -0.251 3.870 4.120 0.003 0.000 0.251 157 V C 2.157 178.143 176.094 -0.181 0.000 1.064 157 V CA 2.168 64.303 62.300 -0.275 0.000 1.066 157 V CB -0.489 31.111 31.823 -0.372 0.000 0.667 157 V HN 0.305 nan 8.190 nan 0.000 0.461 158 R N -0.287 120.040 120.500 -0.289 0.000 2.128 158 R HA 0.046 4.388 4.340 0.003 0.000 0.211 158 R C 1.730 177.980 176.300 -0.083 0.000 1.067 158 R CA 0.901 56.785 56.100 -0.360 0.000 1.010 158 R CB -0.341 29.314 30.300 -1.075 0.000 0.922 158 R HN 0.452 nan 8.270 nan 0.000 0.457 159 D N -1.235 119.172 120.400 0.011 0.000 2.366 159 D HA 0.097 4.739 4.640 0.003 0.000 0.205 159 D C 0.111 176.448 176.300 0.062 0.000 1.022 159 D CA 0.342 54.405 54.000 0.105 0.000 0.868 159 D CB 0.282 41.184 40.800 0.169 0.000 0.953 159 D HN 0.076 nan 8.370 nan 0.000 0.514 160 c N 0.537 119.148 118.600 0.018 0.000 2.354 160 c HA 0.502 5.073 4.570 0.003 0.000 0.381 160 c C 0.666 174.747 174.090 -0.016 0.000 1.240 160 c CA -0.964 55.365 56.329 -0.000 0.000 2.089 160 c CB 1.304 43.796 42.510 -0.029 0.000 2.234 160 c HN 0.040 nan 8.230 nan 0.000 0.544 161 R N 1.083 121.563 120.500 -0.034 0.000 2.267 161 R HA 0.327 4.669 4.340 0.003 0.000 0.319 161 R C -0.644 175.586 176.300 -0.116 0.000 1.067 161 R CA -0.471 55.593 56.100 -0.059 0.000 0.936 161 R CB 0.383 30.650 30.300 -0.055 0.000 1.006 161 R HN 0.472 nan 8.270 nan 0.000 0.452 162 L N 3.571 124.683 121.223 -0.185 0.000 2.485 162 L HA -0.029 4.313 4.340 0.003 0.000 0.279 162 L C 0.601 177.329 176.870 -0.236 0.000 1.124 162 L CA 0.992 55.667 54.840 -0.274 0.000 0.888 162 L CB 0.452 42.217 42.059 -0.490 0.000 1.217 162 L HN 0.843 nan 8.230 nan 0.000 0.464 163 S N 3.817 119.419 115.700 -0.164 0.000 3.587 163 S HA -0.181 4.291 4.470 0.003 0.000 0.337 163 S C 1.202 175.709 174.600 -0.156 0.000 1.119 163 S CA 1.527 59.633 58.200 -0.156 0.000 0.976 163 S CB -1.670 61.413 63.200 -0.194 0.000 0.922 163 S HN 2.316 nan 8.310 nan 0.000 0.503 164 G N -0.898 107.824 108.800 -0.130 0.000 2.179 164 G HA2 -0.284 3.678 3.960 0.003 0.000 0.260 164 G HA3 -0.284 3.678 3.960 0.003 0.000 0.260 164 G C 0.033 174.869 174.900 -0.106 0.000 0.977 164 G CA 0.215 45.253 45.100 -0.104 0.000 0.641 164 G HN 0.991 nan 8.290 nan 0.000 0.533 165 L N 1.292 122.419 121.223 -0.161 0.000 2.462 165 L HA 0.314 4.656 4.340 0.003 0.000 0.272 165 L C 1.318 178.153 176.870 -0.057 0.000 1.166 165 L CA -0.540 54.202 54.840 -0.162 0.000 0.880 165 L CB 0.603 42.394 42.059 -0.446 0.000 1.142 165 L HN 0.105 nan 8.230 nan 0.000 0.473 166 L N 3.586 124.814 121.223 0.008 0.000 2.615 166 L HA -0.051 4.291 4.340 0.003 0.000 0.271 166 L C 0.241 177.261 176.870 0.250 0.000 1.183 166 L CA 0.251 55.117 54.840 0.042 0.000 0.933 166 L CB -0.129 41.834 42.059 -0.161 0.000 1.199 166 L HN 0.556 nan 8.230 nan 0.000 0.487 167 D N 3.929 124.480 120.400 0.251 0.000 2.316 167 D HA 0.313 4.954 4.640 0.003 0.000 0.245 167 D C -0.189 176.242 176.300 0.218 0.000 1.171 167 D CA -0.281 53.846 54.000 0.212 0.000 0.856 167 D CB 0.777 41.653 40.800 0.126 0.000 1.090 167 D HN 0.263 nan 8.370 nan 0.000 0.476 168 L N 2.450 123.693 121.223 0.034 0.000 2.456 168 L HA 0.252 4.593 4.340 0.003 0.000 0.272 168 L C 0.696 177.482 176.870 -0.140 0.000 1.189 168 L CA -0.606 54.071 54.840 -0.273 0.000 0.846 168 L CB 0.797 42.646 42.059 -0.349 0.000 1.111 168 L HN 0.500 nan 8.230 nan 0.000 0.475 169 A N 5.209 127.908 122.820 -0.202 0.000 2.990 169 A HA 0.265 4.587 4.320 0.003 0.000 0.282 169 A C 1.022 178.592 177.584 -0.023 0.000 1.688 169 A CA -0.294 51.714 52.037 -0.048 0.000 1.391 169 A CB -0.535 18.456 19.000 -0.015 0.000 1.112 169 A HN 0.809 nan 8.150 nan 0.000 0.588 170 L N 1.362 122.595 121.223 0.016 0.000 2.622 170 L HA -0.040 4.302 4.340 0.003 0.000 0.233 170 L C 2.314 179.217 176.870 0.055 0.000 1.156 170 L CA 0.864 55.723 54.840 0.031 0.000 0.866 170 L CB -0.200 41.896 42.059 0.063 0.000 0.980 170 L HN 0.735 nan 8.230 nan 0.000 0.448 171 G N 0.974 109.812 108.800 0.062 0.000 2.534 171 G HA2 -0.137 3.825 3.960 0.003 0.000 0.217 171 G HA3 -0.137 3.825 3.960 0.003 0.000 0.217 171 G C 0.712 175.629 174.900 0.028 0.000 1.128 171 G CA -0.037 45.084 45.100 0.036 0.000 0.784 171 G HN 0.438 nan 8.290 nan 0.000 0.542 172 K N -0.009 120.417 120.400 0.043 0.000 2.123 172 K HA 0.498 4.820 4.320 0.003 0.000 0.259 172 K C 0.190 176.830 176.600 0.066 0.000 0.960 172 K CA -0.525 55.798 56.287 0.060 0.000 0.872 172 K CB 2.253 34.807 32.500 0.089 0.000 1.079 172 K HN -0.120 nan 8.250 nan 0.000 0.440 173 D N 1.078 121.518 120.400 0.067 0.000 2.144 173 D HA -0.232 4.409 4.640 0.003 0.000 0.199 173 D C 1.349 177.698 176.300 0.082 0.000 0.984 173 D CA 1.251 55.285 54.000 0.057 0.000 0.834 173 D CB -0.062 40.767 40.800 0.049 0.000 0.955 173 D HN 0.694 nan 8.370 nan 0.000 0.465 174 Y N 0.414 120.734 120.300 0.034 0.000 2.097 174 Y HA -0.227 4.325 4.550 0.004 0.000 0.282 174 Y C 2.118 178.074 175.900 0.093 0.000 1.152 174 Y CA 1.622 59.758 58.100 0.059 0.000 1.136 174 Y CB -0.539 37.966 38.460 0.075 0.000 0.975 174 Y HN -0.083 nan 8.280 nan 0.000 0.498 175 V N 0.832 120.801 119.914 0.091 0.000 2.295 175 V HA -0.320 3.801 4.120 0.003 0.000 0.246 175 V C 2.406 178.477 176.094 -0.039 0.000 1.049 175 V CA 2.324 64.651 62.300 0.045 0.000 1.024 175 V CB -0.686 31.143 31.823 0.011 0.000 0.648 175 V HN 0.342 nan 8.190 nan 0.000 0.447 176 R N 0.145 120.623 120.500 -0.037 0.000 2.091 176 R HA -0.147 4.195 4.340 0.003 0.000 0.238 176 R C 2.562 178.801 176.300 -0.101 0.000 1.136 176 R CA 1.798 57.864 56.100 -0.057 0.000 0.959 176 R CB -0.509 29.772 30.300 -0.031 0.000 0.856 176 R HN 0.481 nan 8.270 nan 0.000 0.437 177 S N 0.572 116.199 115.700 -0.122 0.000 2.383 177 S HA -0.063 4.409 4.470 0.003 0.000 0.227 177 S C 1.665 176.140 174.600 -0.208 0.000 1.026 177 S CA 0.962 59.071 58.200 -0.151 0.000 0.981 177 S CB 0.018 63.139 63.200 -0.132 0.000 0.818 177 S HN 0.179 nan 8.310 nan 0.000 0.472 178 K N 1.406 121.635 120.400 -0.286 0.000 2.097 178 K HA 0.119 4.441 4.320 0.003 0.000 0.205 178 K C 1.901 178.338 176.600 -0.270 0.000 1.050 178 K CA 0.886 57.012 56.287 -0.268 0.000 0.938 178 K CB -0.639 31.681 32.500 -0.300 0.000 0.718 178 K HN 0.402 nan 8.250 nan 0.000 0.442 179 I N 0.866 121.294 120.570 -0.237 0.000 2.252 179 I HA -0.223 3.949 4.170 0.003 0.000 0.245 179 I C 2.348 178.296 176.117 -0.282 0.000 1.102 179 I CA 1.049 62.154 61.300 -0.325 0.000 1.385 179 I CB -0.304 37.586 38.000 -0.184 0.000 1.064 179 I HN 0.021 nan 8.210 nan 0.000 0.414 180 A N 0.162 122.848 122.820 -0.224 0.000 1.930 180 A HA -0.247 4.074 4.320 0.003 0.000 0.217 180 A C 2.281 179.734 177.584 -0.218 0.000 1.175 180 A CA 1.724 53.628 52.037 -0.221 0.000 0.627 180 A CB -0.594 18.307 19.000 -0.164 0.000 0.815 180 A HN 0.467 nan 8.150 nan 0.000 0.443 181 E N -1.350 118.743 120.200 -0.177 0.000 2.058 181 E HA -0.270 4.082 4.350 0.003 0.000 0.194 181 E C 1.845 178.398 176.600 -0.079 0.000 0.997 181 E CA 1.728 58.052 56.400 -0.127 0.000 0.801 181 E CB -0.354 29.284 29.700 -0.104 0.000 0.746 181 E HN 0.707 nan 8.360 nan 0.000 0.450 182 Y N 0.832 120.964 120.300 -0.281 0.000 2.114 182 Y HA -0.203 4.348 4.550 0.003 0.000 0.284 182 Y C 2.058 177.854 175.900 -0.174 0.000 1.143 182 Y CA 1.983 59.932 58.100 -0.251 0.000 1.135 182 Y CB -0.445 37.634 38.460 -0.636 0.000 0.980 182 Y HN 0.043 nan 8.280 nan 0.000 0.499 183 M N 0.109 119.396 119.600 -0.521 0.000 2.159 183 M HA -0.233 4.249 4.480 0.003 0.000 0.263 183 M C 1.788 177.939 176.300 -0.249 0.000 1.063 183 M CA 1.653 56.605 55.300 -0.579 0.000 1.110 183 M CB -0.449 31.702 32.600 -0.750 0.000 1.374 183 M HN 0.261 nan 8.290 nan 0.000 0.411 184 N N -0.371 118.171 118.700 -0.263 0.000 2.244 184 N HA -0.175 4.567 4.740 0.003 0.000 0.183 184 N C 1.567 177.025 175.510 -0.087 0.000 1.016 184 N CA 1.116 53.982 53.050 -0.307 0.000 0.866 184 N CB -0.660 37.441 38.487 -0.644 0.000 0.980 184 N HN 0.569 nan 8.380 nan 0.000 0.430 185 H N 0.908 119.896 119.070 -0.137 0.000 2.319 185 H HA -0.055 4.503 4.556 0.003 0.000 0.299 185 H C 2.032 177.351 175.328 -0.015 0.000 1.092 185 H CA 1.168 57.191 56.048 -0.042 0.000 1.302 185 H CB 0.070 29.824 29.762 -0.013 0.000 1.373 185 H HN 0.092 nan 8.280 nan 0.000 0.497 186 L N 0.345 121.474 121.223 -0.156 0.000 2.017 186 L HA -0.212 4.130 4.340 0.003 0.000 0.208 186 L C 2.779 179.634 176.870 -0.026 0.000 1.073 186 L CA 1.126 55.887 54.840 -0.132 0.000 0.745 186 L CB -0.371 41.606 42.059 -0.138 0.000 0.894 186 L HN 0.337 nan 8.230 nan 0.000 0.432 187 I N 0.007 120.589 120.570 0.020 0.000 2.163 187 I HA -0.326 3.846 4.170 0.003 0.000 0.243 187 I C 2.097 178.264 176.117 0.082 0.000 1.085 187 I CA 1.352 62.663 61.300 0.017 0.000 1.347 187 I CB -0.427 37.600 38.000 0.044 0.000 1.044 187 I HN 0.298 nan 8.210 nan 0.000 0.408 188 D N 0.768 121.244 120.400 0.127 0.000 2.178 188 D HA -0.119 4.523 4.640 0.003 0.000 0.201 188 D C 2.222 178.631 176.300 0.182 0.000 0.980 188 D CA 1.195 55.303 54.000 0.180 0.000 0.842 188 D CB -0.191 40.735 40.800 0.211 0.000 0.948 188 D HN 0.371 nan 8.370 nan 0.000 0.472 189 I N -0.106 120.550 120.570 0.143 0.000 2.286 189 I HA -0.141 4.030 4.170 0.003 0.000 0.248 189 I C 1.635 177.866 176.117 0.190 0.000 1.115 189 I CA 1.464 62.847 61.300 0.139 0.000 1.392 189 I CB 0.002 38.049 38.000 0.078 0.000 1.065 189 I HN 0.177 nan 8.210 nan 0.000 0.418 190 G N -0.075 108.820 108.800 0.157 0.000 2.240 190 G HA2 -0.127 3.835 3.960 0.003 0.000 0.181 190 G HA3 -0.127 3.835 3.960 0.003 0.000 0.181 190 G C 0.040 174.936 174.900 -0.007 0.000 1.028 190 G CA -0.492 44.741 45.100 0.222 0.000 0.760 190 G HN 0.030 nan 8.290 nan 0.000 0.508 191 V N 1.086 120.919 119.914 -0.135 0.000 2.740 191 V HA 0.436 4.558 4.120 0.003 0.000 0.303 191 V C 1.605 177.430 176.094 -0.448 0.000 1.054 191 V CA 1.231 63.335 62.300 -0.327 0.000 1.106 191 V CB 1.535 33.151 31.823 -0.344 0.000 0.957 191 V HN 0.857 nan 8.190 nan 0.000 0.486 192 A N 3.327 125.795 122.820 -0.587 0.000 2.267 192 A HA 0.679 5.001 4.320 0.003 0.000 0.213 192 A C 0.894 178.250 177.584 -0.380 0.000 1.192 192 A CA 0.770 52.443 52.037 -0.608 0.000 0.851 192 A CB 0.019 18.689 19.000 -0.551 0.000 0.881 192 A HN 1.349 nan 8.150 nan 0.000 0.494 193 G N -1.811 106.708 108.800 -0.468 0.000 2.323 193 G HA2 0.445 4.407 3.960 0.003 0.000 0.291 193 G HA3 0.445 4.407 3.960 0.003 0.000 0.291 193 G C -1.744 172.784 174.900 -0.620 0.000 1.278 193 G CA -0.712 44.211 45.100 -0.296 0.000 0.860 193 G HN 0.235 nan 8.290 nan 0.000 0.504 194 F N 0.118 120.065 119.950 -0.006 0.000 2.574 194 F HA 0.627 5.156 4.527 0.003 0.000 0.313 194 F C 0.251 175.709 175.800 -0.570 0.000 1.130 194 F CA -0.786 57.093 58.000 -0.201 0.000 0.936 194 F CB 2.437 41.318 39.000 -0.198 0.000 1.219 194 F HN 0.482 nan 8.300 nan 0.000 0.445 195 R N 4.257 124.446 120.500 -0.519 0.000 2.234 195 R HA 0.443 4.785 4.340 0.003 0.000 0.324 195 R C -1.050 175.092 176.300 -0.263 0.000 1.054 195 R CA -0.365 55.240 56.100 -0.825 0.000 0.912 195 R CB 0.416 30.339 30.300 -0.629 0.000 1.030 195 R HN 0.576 nan 8.270 nan 0.000 0.455 196 I N 4.537 124.979 120.570 -0.213 0.000 2.287 196 I HA 0.072 4.244 4.170 0.003 0.000 0.290 196 I C 0.247 176.358 176.117 -0.009 0.000 1.069 196 I CA -0.638 60.617 61.300 -0.074 0.000 1.237 196 I CB 0.347 38.306 38.000 -0.067 0.000 1.418 196 I HN 0.656 nan 8.210 nan 0.000 0.481 197 D N 5.581 126.018 120.400 0.061 0.000 2.443 197 D HA 0.291 4.933 4.640 0.003 0.000 0.239 197 D C 1.012 177.386 176.300 0.124 0.000 1.136 197 D CA 0.475 54.557 54.000 0.135 0.000 0.879 197 D CB 0.865 41.814 40.800 0.249 0.000 1.195 197 D HN 0.787 nan 8.370 nan 0.000 0.443 198 A N 2.632 125.541 122.820 0.149 0.000 2.783 198 A HA -0.241 4.081 4.320 0.003 0.000 0.292 198 A C 1.816 179.489 177.584 0.149 0.000 1.495 198 A CA 1.190 53.358 52.037 0.219 0.000 0.787 198 A CB -2.149 17.009 19.000 0.264 0.000 1.017 198 A HN 0.447 nan 8.150 nan 0.000 0.516 199 S N -0.630 115.069 115.700 -0.002 0.000 2.399 199 S HA -0.152 4.319 4.470 0.003 0.000 0.231 199 S C 1.820 176.273 174.600 -0.245 0.000 1.022 199 S CA 1.459 59.585 58.200 -0.123 0.000 0.983 199 S CB -0.156 62.881 63.200 -0.272 0.000 0.803 199 S HN 0.837 nan 8.310 nan 0.000 0.480 200 K N 0.668 120.876 120.400 -0.321 0.000 2.211 200 K HA -0.163 4.158 4.320 0.003 0.000 0.204 200 K C 1.096 177.457 176.600 -0.397 0.000 1.047 200 K CA 1.231 57.292 56.287 -0.378 0.000 0.935 200 K CB -0.133 32.122 32.500 -0.407 0.000 0.728 200 K HN 0.490 nan 8.250 nan 0.000 0.452 201 H N -0.705 118.331 119.070 -0.057 0.000 2.526 201 H HA 0.174 4.732 4.556 0.003 0.000 0.274 201 H C 0.089 175.357 175.328 -0.101 0.000 0.999 201 H CA 0.291 56.290 56.048 -0.082 0.000 1.157 201 H CB 0.155 29.906 29.762 -0.019 0.000 1.407 201 H HN 0.174 nan 8.280 nan 0.000 0.568 202 M N -0.231 119.368 119.600 -0.002 0.000 2.535 202 M HA 0.187 4.669 4.480 0.003 0.000 0.314 202 M C -0.917 175.380 176.300 -0.005 0.000 1.153 202 M CA -0.868 54.444 55.300 0.019 0.000 0.924 202 M CB 2.266 34.936 32.600 0.117 0.000 1.710 202 M HN -0.004 nan 8.290 nan 0.000 0.451 203 W N 2.654 124.004 121.300 0.083 0.000 2.251 203 W HA 0.177 4.838 4.660 0.002 0.000 0.327 203 W C -1.640 174.870 176.519 -0.016 0.000 1.361 203 W CA -0.916 56.440 57.345 0.018 0.000 1.234 203 W CB -0.215 29.241 29.460 -0.007 0.000 1.212 203 W HN 0.485 nan 8.180 nan 0.000 0.557 204 P HA -0.189 nan 4.420 nan 0.000 0.218 204 P C 1.655 178.969 177.300 0.023 0.000 1.146 204 P CA 2.163 65.188 63.100 -0.125 0.000 0.813 204 P CB 0.091 31.526 31.700 -0.442 0.000 0.778 205 G N -0.584 108.262 108.800 0.078 0.000 2.448 205 G HA2 -0.183 3.779 3.960 0.003 0.000 0.218 205 G HA3 -0.183 3.779 3.960 0.003 0.000 0.218 205 G C 1.172 176.108 174.900 0.061 0.000 1.135 205 G CA 0.520 45.648 45.100 0.046 0.000 0.784 205 G HN 0.176 nan 8.290 nan 0.000 0.543 206 D N 0.727 121.203 120.400 0.126 0.000 2.137 206 D HA -0.020 4.622 4.640 0.003 0.000 0.202 206 D C 2.595 178.937 176.300 0.069 0.000 0.970 206 D CA 0.254 54.316 54.000 0.103 0.000 0.837 206 D CB -0.108 40.794 40.800 0.170 0.000 0.981 206 D HN 0.345 nan 8.370 nan 0.000 0.475 207 I N 1.137 121.761 120.570 0.090 0.000 2.151 207 I HA -0.275 3.897 4.170 0.003 0.000 0.243 207 I C 2.517 178.648 176.117 0.023 0.000 1.080 207 I CA 1.114 62.449 61.300 0.057 0.000 1.339 207 I CB -0.293 37.772 38.000 0.108 0.000 1.039 207 I HN -0.042 nan 8.210 nan 0.000 0.409 208 K N 1.578 121.996 120.400 0.031 0.000 2.044 208 K HA -0.239 4.083 4.320 0.003 0.000 0.210 208 K C 2.182 178.780 176.600 -0.002 0.000 1.049 208 K CA 1.953 58.247 56.287 0.013 0.000 0.927 208 K CB -0.216 32.293 32.500 0.016 0.000 0.713 208 K HN 0.333 nan 8.250 nan 0.000 0.443 209 A N 1.210 124.030 122.820 0.000 0.000 1.978 209 A HA -0.135 4.186 4.320 0.003 0.000 0.220 209 A C 2.181 179.750 177.584 -0.025 0.000 1.170 209 A CA 1.465 53.496 52.037 -0.009 0.000 0.636 209 A CB -0.444 18.554 19.000 -0.003 0.000 0.810 209 A HN 0.372 nan 8.150 nan 0.000 0.448 210 I N -0.561 119.987 120.570 -0.036 0.000 2.286 210 I HA -0.181 3.990 4.170 0.003 0.000 0.245 210 I C 2.192 178.255 176.117 -0.090 0.000 1.104 210 I CA 0.802 62.058 61.300 -0.073 0.000 1.397 210 I CB -0.234 37.710 38.000 -0.094 0.000 1.072 210 I HN 0.263 nan 8.210 nan 0.000 0.417 211 L N 0.230 121.409 121.223 -0.073 0.000 2.141 211 L HA -0.183 4.159 4.340 0.003 0.000 0.209 211 L C 1.850 178.693 176.870 -0.045 0.000 1.094 211 L CA 0.938 55.735 54.840 -0.073 0.000 0.763 211 L CB -0.708 41.317 42.059 -0.056 0.000 0.908 211 L HN 0.256 nan 8.230 nan 0.000 0.437 212 D N 0.642 121.024 120.400 -0.030 0.000 2.265 212 D HA -0.152 4.489 4.640 0.003 0.000 0.208 212 D C 1.763 178.056 176.300 -0.011 0.000 0.977 212 D CA 1.150 55.142 54.000 -0.014 0.000 0.871 212 D CB 0.018 40.812 40.800 -0.009 0.000 0.925 212 D HN 0.361 nan 8.370 nan 0.000 0.485 213 K N -0.183 120.199 120.400 -0.030 0.000 2.404 213 K HA 0.167 4.488 4.320 0.003 0.000 0.194 213 K C 0.590 177.175 176.600 -0.026 0.000 1.023 213 K CA -0.094 56.178 56.287 -0.025 0.000 1.094 213 K CB 0.743 33.213 32.500 -0.051 0.000 0.841 213 K HN 0.087 nan 8.250 nan 0.000 0.523 214 L N 1.586 122.788 121.223 -0.036 0.000 2.371 214 L HA 0.167 4.508 4.340 0.003 0.000 0.272 214 L C 0.565 177.483 176.870 0.080 0.000 1.124 214 L CA -0.402 54.410 54.840 -0.046 0.000 0.816 214 L CB 0.449 42.478 42.059 -0.050 0.000 1.129 214 L HN 0.209 nan 8.230 nan 0.000 0.448 215 H N 1.146 120.213 119.070 -0.006 0.000 2.671 215 H HA 0.087 4.645 4.556 0.003 0.000 0.372 215 H C -0.138 175.189 175.328 -0.002 0.000 1.227 215 H CA -0.728 55.320 56.048 0.001 0.000 1.426 215 H CB 0.611 30.380 29.762 0.012 0.000 1.480 215 H HN 0.580 nan 8.280 nan 0.000 0.611 216 N N 0.419 119.196 118.700 0.128 0.000 2.415 216 N HA 0.052 4.794 4.740 0.003 0.000 0.248 216 N C -0.262 175.281 175.510 0.055 0.000 1.271 216 N CA -0.475 52.611 53.050 0.059 0.000 0.913 216 N CB 0.689 39.199 38.487 0.038 0.000 1.129 216 N HN 0.211 nan 8.380 nan 0.000 0.444 217 L N 1.052 122.260 121.223 -0.024 0.000 2.473 217 L HA 0.025 4.366 4.340 0.003 0.000 0.268 217 L C 1.068 178.018 176.870 0.134 0.000 1.215 217 L CA -0.246 54.535 54.840 -0.099 0.000 0.823 217 L CB 0.108 41.832 42.059 -0.559 0.000 1.099 217 L HN 0.640 nan 8.230 nan 0.000 0.483 218 N N 0.939 119.814 118.700 0.292 0.000 2.411 218 N HA -0.085 4.657 4.740 0.003 0.000 0.265 218 N C 0.902 176.611 175.510 0.332 0.000 1.266 218 N CA 0.256 53.508 53.050 0.337 0.000 0.889 218 N CB 0.988 39.740 38.487 0.441 0.000 1.069 218 N HN 0.657 nan 8.380 nan 0.000 0.476 219 S N 2.928 118.709 115.700 0.135 0.000 2.555 219 S HA -0.017 4.454 4.470 0.003 0.000 0.230 219 S C 1.180 175.757 174.600 -0.038 0.000 0.978 219 S CA 0.161 58.405 58.200 0.074 0.000 0.934 219 S CB -0.000 63.216 63.200 0.027 0.000 0.766 219 S HN 0.581 nan 8.310 nan 0.000 0.533 220 N N 0.533 119.129 118.700 -0.174 0.000 2.270 220 N HA -0.008 4.734 4.740 0.003 0.000 0.181 220 N C 0.764 176.006 175.510 -0.446 0.000 1.016 220 N CA 1.154 53.947 53.050 -0.430 0.000 0.870 220 N CB -0.099 37.877 38.487 -0.851 0.000 0.979 220 N HN 0.625 nan 8.380 nan 0.000 0.431 221 W N -0.391 120.806 121.300 -0.170 0.000 2.901 221 W HA 0.293 4.954 4.660 0.003 0.000 0.281 221 W C -0.125 176.059 176.519 -0.557 0.000 1.167 221 W CA -0.235 56.840 57.345 -0.450 0.000 1.506 221 W CB 0.023 29.032 29.460 -0.752 0.000 0.985 221 W HN -0.172 nan 8.180 nan 0.000 0.590 222 F N 1.083 121.139 119.950 0.176 0.000 2.508 222 F HA 0.449 4.977 4.527 0.003 0.000 0.325 222 F C -1.956 173.876 175.800 0.054 0.000 1.090 222 F CA -2.842 55.218 58.000 0.101 0.000 0.945 222 F CB 0.319 39.373 39.000 0.090 0.000 1.156 222 F HN -0.455 nan 8.300 nan 0.000 0.463 223 P HA 0.039 nan 4.420 nan 0.000 0.267 223 P C -0.634 176.733 177.300 0.111 0.000 1.200 223 P CA -0.175 62.996 63.100 0.118 0.000 0.772 223 P CB 0.518 32.274 31.700 0.094 0.000 0.855 224 E N 1.025 121.267 120.200 0.069 0.000 2.452 224 E HA 0.293 4.645 4.350 0.003 0.000 0.261 224 E C 1.456 178.085 176.600 0.049 0.000 0.987 224 E CA 1.802 58.234 56.400 0.053 0.000 0.926 224 E CB -0.509 29.210 29.700 0.030 0.000 0.934 224 E HN 0.710 nan 8.360 nan 0.000 0.452 225 G N 2.485 111.311 108.800 0.042 0.000 2.143 225 G HA2 -0.297 3.665 3.960 0.003 0.000 0.249 225 G HA3 -0.297 3.665 3.960 0.003 0.000 0.249 225 G C 0.174 175.095 174.900 0.035 0.000 0.981 225 G CA 0.278 45.398 45.100 0.034 0.000 0.665 225 G HN 0.470 nan 8.290 nan 0.000 0.528 226 S N 0.549 116.274 115.700 0.043 0.000 2.531 226 S HA 0.440 4.911 4.470 0.003 0.000 0.279 226 S C 0.532 175.117 174.600 -0.026 0.000 1.305 226 S CA 0.124 58.335 58.200 0.017 0.000 1.058 226 S CB 1.134 64.353 63.200 0.031 0.000 0.899 226 S HN 0.484 nan 8.310 nan 0.000 0.493 227 K N 3.422 123.805 120.400 -0.028 0.000 2.123 227 K HA 0.414 4.735 4.320 0.003 0.000 0.259 227 K C -2.548 174.021 176.600 -0.051 0.000 0.960 227 K CA -2.242 54.027 56.287 -0.030 0.000 0.872 227 K CB 0.723 33.213 32.500 -0.016 0.000 1.079 227 K HN 0.320 nan 8.250 nan 0.000 0.440 228 P HA -0.111 nan 4.420 nan 0.000 0.266 228 P C -0.609 176.744 177.300 0.089 0.000 1.195 228 P CA -0.050 63.040 63.100 -0.017 0.000 0.768 228 P CB 0.288 32.039 31.700 0.086 0.000 0.838 229 F N 4.663 124.589 119.950 -0.040 0.000 2.543 229 F HA 0.180 4.709 4.527 0.003 0.000 0.375 229 F C -0.101 175.741 175.800 0.070 0.000 1.075 229 F CA -0.435 57.565 58.000 0.000 0.000 1.225 229 F CB -0.076 38.959 39.000 0.059 0.000 1.099 229 F HN 0.113 nan 8.300 nan 0.000 0.561 230 I N 8.723 129.076 120.570 -0.362 0.000 2.389 230 I HA 0.200 4.371 4.170 0.003 0.000 0.288 230 I C -1.076 174.768 176.117 -0.456 0.000 0.999 230 I CA -0.777 60.330 61.300 -0.321 0.000 1.129 230 I CB 1.046 38.954 38.000 -0.153 0.000 1.288 230 I HN 0.547 nan 8.210 nan 0.000 0.444 231 Y N 3.376 123.358 120.300 -0.531 0.000 2.391 231 Y HA 0.713 5.265 4.550 0.003 0.000 0.341 231 Y C -0.667 175.151 175.900 -0.135 0.000 0.965 231 Y CA -1.259 56.626 58.100 -0.359 0.000 1.067 231 Y CB 0.983 39.188 38.460 -0.425 0.000 1.199 231 Y HN 0.487 nan 8.280 nan 0.000 0.450 232 Q N 2.487 122.314 119.800 0.044 0.000 2.271 232 Q HA 0.231 4.573 4.340 0.003 0.000 0.258 232 Q C -0.744 175.294 176.000 0.063 0.000 0.936 232 Q CA -0.854 54.953 55.803 0.006 0.000 0.909 232 Q CB 2.238 30.979 28.738 0.005 0.000 1.253 232 Q HN 0.722 nan 8.270 nan 0.000 0.440 233 E N 3.062 123.296 120.200 0.057 0.000 2.070 233 E HA 0.205 4.557 4.350 0.003 0.000 0.282 233 E C -1.367 175.270 176.600 0.061 0.000 1.104 233 E CA -0.197 56.302 56.400 0.165 0.000 0.876 233 E CB 0.514 30.322 29.700 0.181 0.000 1.055 233 E HN 0.320 nan 8.360 nan 0.000 0.401 234 V N 6.903 126.881 119.914 0.107 0.000 2.525 234 V HA 0.317 4.439 4.120 0.003 0.000 0.299 234 V C 0.035 176.172 176.094 0.071 0.000 1.034 234 V CA -0.713 61.556 62.300 -0.051 0.000 0.863 234 V CB 1.736 33.438 31.823 -0.201 0.000 0.999 234 V HN 0.600 nan 8.190 nan 0.000 0.423 235 I N 4.103 124.589 120.570 -0.140 0.000 2.281 235 I HA 0.334 4.506 4.170 0.003 0.000 0.293 235 I C -0.492 175.563 176.117 -0.103 0.000 1.085 235 I CA 0.170 61.298 61.300 -0.287 0.000 1.257 235 I CB 0.675 38.321 38.000 -0.590 0.000 1.430 235 I HN 0.578 nan 8.210 nan 0.000 0.489 236 D N 7.342 127.758 120.400 0.027 0.000 2.446 236 D HA 0.242 4.884 4.640 0.003 0.000 0.251 236 D C -0.032 176.304 176.300 0.060 0.000 1.137 236 D CA -0.421 53.599 54.000 0.033 0.000 0.890 236 D CB 1.312 42.148 40.800 0.059 0.000 1.071 236 D HN 0.182 nan 8.370 nan 0.000 0.528 237 L N 2.608 123.849 121.223 0.029 0.000 2.667 237 L HA 0.529 4.871 4.340 0.003 0.000 0.232 237 L C 1.170 178.067 176.870 0.045 0.000 1.138 237 L CA 0.309 55.178 54.840 0.048 0.000 0.921 237 L CB -0.513 41.561 42.059 0.026 0.000 1.180 237 L HN 0.723 nan 8.230 nan 0.000 0.487 238 G N -1.412 107.409 108.800 0.036 0.000 2.663 238 G HA2 0.321 4.283 3.960 0.003 0.000 0.686 238 G HA3 0.321 4.283 3.960 0.003 0.000 0.686 238 G C 0.532 175.442 174.900 0.017 0.000 1.246 238 G CA -0.424 44.695 45.100 0.032 0.000 0.795 238 G HN 0.724 nan 8.290 nan 0.000 0.627 239 G N -0.724 108.086 108.800 0.016 0.000 2.160 239 G HA2 0.239 4.201 3.960 0.003 0.000 0.251 239 G HA3 0.239 4.201 3.960 0.003 0.000 0.251 239 G C 0.267 175.175 174.900 0.014 0.000 1.008 239 G CA 1.811 46.918 45.100 0.012 0.000 0.724 239 G HN 2.317 nan 8.290 nan 0.000 0.514 240 E N -1.028 119.183 120.200 0.017 0.000 2.393 240 E HA 0.721 5.073 4.350 0.003 0.000 0.273 240 E C -1.765 174.851 176.600 0.026 0.000 0.918 240 E CA -1.449 54.968 56.400 0.028 0.000 0.773 240 E CB 1.853 31.574 29.700 0.035 0.000 1.275 240 E HN -0.051 nan 8.360 nan 0.000 0.451 241 P HA 0.033 nan 4.420 nan 0.000 0.223 241 P C 0.244 177.554 177.300 0.017 0.000 1.151 241 P CA 0.708 63.820 63.100 0.020 0.000 0.787 241 P CB 0.180 31.891 31.700 0.019 0.000 0.788 242 I N 0.053 120.634 120.570 0.019 0.000 2.428 242 I HA 0.166 4.337 4.170 0.003 0.000 0.289 242 I C 0.537 176.680 176.117 0.043 0.000 1.019 242 I CA -0.416 60.902 61.300 0.030 0.000 1.351 242 I CB 0.757 38.770 38.000 0.021 0.000 1.412 242 I HN -0.298 nan 8.210 nan 0.000 0.513 243 K N 2.836 123.267 120.400 0.052 0.000 2.316 243 K HA 0.287 4.609 4.320 0.003 0.000 0.251 243 K C 0.831 177.466 176.600 0.059 0.000 0.934 243 K CA -0.479 55.826 56.287 0.030 0.000 0.802 243 K CB 1.875 34.364 32.500 -0.019 0.000 1.171 243 K HN 0.593 nan 8.250 nan 0.000 0.426 244 S N -0.026 115.701 115.700 0.045 0.000 2.402 244 S HA -0.238 4.233 4.470 0.003 0.000 0.233 244 S C 1.744 176.219 174.600 -0.208 0.000 1.030 244 S CA 1.755 59.995 58.200 0.067 0.000 1.003 244 S CB -0.554 62.739 63.200 0.156 0.000 0.813 244 S HN 0.638 nan 8.310 nan 0.000 0.477 245 S N 2.163 117.539 115.700 -0.540 0.000 2.442 245 S HA -0.134 4.337 4.470 0.003 0.000 0.236 245 S C 1.216 175.392 174.600 -0.707 0.000 1.007 245 S CA 1.054 58.465 58.200 -1.315 0.000 0.965 245 S CB -0.699 62.053 63.200 -0.748 0.000 0.773 245 S HN 0.472 nan 8.310 nan 0.000 0.504 246 D N 0.596 120.811 120.400 -0.309 0.000 2.354 246 D HA -0.070 4.572 4.640 0.003 0.000 0.216 246 D C 0.506 176.553 176.300 -0.421 0.000 0.970 246 D CA 0.996 54.816 54.000 -0.299 0.000 0.905 246 D CB -0.282 40.340 40.800 -0.296 0.000 0.903 246 D HN 0.651 nan 8.370 nan 0.000 0.508 247 Y N -1.332 118.894 120.300 -0.123 0.000 2.467 247 Y HA 0.137 4.688 4.550 0.003 0.000 0.250 247 Y C 1.337 177.374 175.900 0.229 0.000 1.155 247 Y CA -0.433 57.695 58.100 0.047 0.000 1.249 247 Y CB 0.107 38.608 38.460 0.067 0.000 1.146 247 Y HN -0.168 nan 8.280 nan 0.000 0.524 248 F N -0.379 119.683 119.950 0.186 0.000 2.407 248 F HA 0.034 4.563 4.527 0.003 0.000 0.299 248 F C 2.278 178.231 175.800 0.255 0.000 1.097 248 F CA 0.708 58.832 58.000 0.206 0.000 1.422 248 F CB -1.215 37.858 39.000 0.122 0.000 1.067 248 F HN 0.097 nan 8.300 nan 0.000 0.539 249 G N -0.197 108.807 108.800 0.339 0.000 2.470 249 G HA2 -0.227 3.735 3.960 0.003 0.000 0.220 249 G HA3 -0.227 3.735 3.960 0.003 0.000 0.220 249 G C 1.559 176.585 174.900 0.209 0.000 1.121 249 G CA 0.671 45.922 45.100 0.252 0.000 0.766 249 G HN 0.269 nan 8.290 nan 0.000 0.553 250 N N 0.273 119.089 118.700 0.194 0.000 2.388 250 N HA 0.246 4.988 4.740 0.003 0.000 0.176 250 N C 1.079 176.571 175.510 -0.030 0.000 1.062 250 N CA 0.980 54.080 53.050 0.083 0.000 0.895 250 N CB 1.192 39.751 38.487 0.118 0.000 1.018 250 N HN 0.453 nan 8.380 nan 0.000 0.456 251 G N -0.157 108.675 108.800 0.053 0.000 2.352 251 G HA2 0.071 4.033 3.960 0.003 0.000 0.283 251 G HA3 0.071 4.033 3.960 0.003 0.000 0.283 251 G C -1.264 173.790 174.900 0.257 0.000 1.308 251 G CA -0.941 44.112 45.100 -0.078 0.000 0.892 251 G HN -0.039 nan 8.290 nan 0.000 0.504 252 R N -1.220 119.368 120.500 0.147 0.000 2.801 252 R HA 0.560 4.902 4.340 0.003 0.000 0.273 252 R C -0.455 175.954 176.300 0.182 0.000 1.080 252 R CA -0.161 56.030 56.100 0.152 0.000 1.197 252 R CB 0.837 31.176 30.300 0.066 0.000 1.109 252 R HN 0.379 nan 8.270 nan 0.000 0.535 253 V N 0.216 120.254 119.914 0.206 0.000 2.841 253 V HA 0.166 4.287 4.120 0.003 0.000 0.310 253 V C -0.023 176.189 176.094 0.197 0.000 1.090 253 V CA -1.091 61.352 62.300 0.239 0.000 0.930 253 V CB 2.077 34.117 31.823 0.362 0.000 1.014 253 V HN 0.963 nan 8.190 nan 0.000 0.425 254 T N 0.181 114.870 114.554 0.225 0.000 2.888 254 T HA 0.290 4.642 4.350 0.003 0.000 0.301 254 T C -0.114 174.667 174.700 0.135 0.000 1.001 254 T CA -0.191 62.040 62.100 0.218 0.000 1.147 254 T CB 0.887 69.936 68.868 0.301 0.000 0.931 254 T HN 0.715 nan 8.240 nan 0.000 0.541 255 E N 2.357 122.508 120.200 -0.082 0.000 2.079 255 E HA 0.319 4.671 4.350 0.003 0.000 0.252 255 E C -0.364 176.025 176.600 -0.351 0.000 0.992 255 E CA -1.073 55.245 56.400 -0.138 0.000 0.829 255 E CB -0.577 29.032 29.700 -0.152 0.000 1.158 255 E HN 0.653 nan 8.360 nan 0.000 0.435 256 F N 2.338 122.216 119.950 -0.119 0.000 2.451 256 F HA 0.005 4.534 4.527 0.003 0.000 0.299 256 F C 1.700 177.400 175.800 -0.168 0.000 1.101 256 F CA 0.770 58.696 58.000 -0.122 0.000 1.436 256 F CB 0.103 39.123 39.000 0.034 0.000 1.074 256 F HN 0.376 nan 8.300 nan 0.000 0.553 257 K N -0.947 119.409 120.400 -0.074 0.000 2.209 257 K HA -0.221 4.100 4.320 0.003 0.000 0.204 257 K C 1.779 178.167 176.600 -0.354 0.000 1.048 257 K CA 1.192 57.400 56.287 -0.132 0.000 0.940 257 K CB -0.411 32.031 32.500 -0.097 0.000 0.729 257 K HN 0.266 nan 8.250 nan 0.000 0.451 258 Y N 1.238 121.062 120.300 -0.793 0.000 2.049 258 Y HA -0.232 4.320 4.550 0.003 0.000 0.277 258 Y C 2.427 178.180 175.900 -0.245 0.000 1.143 258 Y CA 2.079 59.709 58.100 -0.784 0.000 1.115 258 Y CB -0.731 37.279 38.460 -0.750 0.000 0.975 258 Y HN 0.040 nan 8.280 nan 0.000 0.487 259 G N -0.751 108.011 108.800 -0.064 0.000 2.422 259 G HA2 -0.181 3.780 3.960 0.003 0.000 0.218 259 G HA3 -0.181 3.780 3.960 0.003 0.000 0.218 259 G C 1.757 176.669 174.900 0.019 0.000 1.140 259 G CA 0.804 45.907 45.100 0.006 0.000 0.775 259 G HN 0.625 nan 8.290 nan 0.000 0.545 260 A N 0.788 123.631 122.820 0.039 0.000 1.902 260 A HA 0.015 4.337 4.320 0.003 0.000 0.217 260 A C 2.387 180.025 177.584 0.091 0.000 1.181 260 A CA 1.784 53.871 52.037 0.085 0.000 0.623 260 A CB -0.224 18.846 19.000 0.118 0.000 0.818 260 A HN 0.210 nan 8.150 nan 0.000 0.443 261 K N -0.842 119.632 120.400 0.124 0.000 2.062 261 K HA 0.007 4.328 4.320 0.003 0.000 0.205 261 K C 1.889 178.509 176.600 0.032 0.000 1.051 261 K CA 0.877 57.289 56.287 0.208 0.000 0.941 261 K CB -0.743 32.018 32.500 0.435 0.000 0.719 261 K HN 0.409 nan 8.250 nan 0.000 0.440 262 L N 1.099 122.280 121.223 -0.070 0.000 2.046 262 L HA -0.039 4.302 4.340 0.003 0.000 0.208 262 L C 2.121 178.814 176.870 -0.294 0.000 1.077 262 L CA 1.966 56.574 54.840 -0.387 0.000 0.747 262 L CB -1.094 40.704 42.059 -0.435 0.000 0.896 262 L HN 0.229 nan 8.230 nan 0.000 0.432 263 G N -2.005 106.696 108.800 -0.164 0.000 2.440 263 G HA2 -0.271 3.690 3.960 0.003 0.000 0.218 263 G HA3 -0.271 3.690 3.960 0.003 0.000 0.218 263 G C 1.461 176.207 174.900 -0.256 0.000 1.154 263 G CA 1.254 46.241 45.100 -0.189 0.000 0.767 263 G HN 0.418 nan 8.290 nan 0.000 0.552 264 T N 0.860 115.338 114.554 -0.127 0.000 2.674 264 T HA -0.129 4.223 4.350 0.003 0.000 0.265 264 T C 2.583 177.230 174.700 -0.088 0.000 1.039 264 T CA 1.363 63.440 62.100 -0.039 0.000 1.150 264 T CB -0.361 68.594 68.868 0.146 0.000 0.864 264 T HN 0.067 nan 8.240 nan 0.000 0.427 265 V N 1.299 121.141 119.914 -0.120 0.000 2.231 265 V HA -0.188 3.933 4.120 0.003 0.000 0.248 265 V C 2.379 178.302 176.094 -0.286 0.000 1.054 265 V CA 1.763 63.946 62.300 -0.196 0.000 1.015 265 V CB -0.642 30.965 31.823 -0.359 0.000 0.638 265 V HN 0.429 nan 8.190 nan 0.000 0.444 266 I N -0.619 119.733 120.570 -0.362 0.000 2.394 266 I HA -0.185 3.987 4.170 0.003 0.000 0.251 266 I C 2.565 178.495 176.117 -0.311 0.000 1.136 266 I CA 1.445 62.533 61.300 -0.353 0.000 1.425 266 I CB -0.340 37.443 38.000 -0.361 0.000 1.079 266 I HN 0.163 nan 8.210 nan 0.000 0.425 267 R N 0.958 121.220 120.500 -0.398 0.000 2.276 267 R HA 0.007 4.349 4.340 0.003 0.000 0.203 267 R C 0.208 176.337 176.300 -0.285 0.000 1.017 267 R CA 0.226 56.013 56.100 -0.521 0.000 1.010 267 R CB -0.076 29.495 30.300 -1.214 0.000 0.900 267 R HN 0.211 nan 8.270 nan 0.000 0.469 268 K N -0.436 119.868 120.400 -0.160 0.000 3.096 268 K HA -0.171 4.151 4.320 0.003 0.000 0.266 268 K C -0.989 175.737 176.600 0.210 0.000 1.043 268 K CA 0.434 56.717 56.287 -0.007 0.000 0.758 268 K CB -1.088 31.401 32.500 -0.018 0.000 1.260 268 K HN 0.143 nan 8.250 nan 0.000 0.481 269 W N 0.665 121.954 121.300 -0.018 0.000 2.359 269 W HA 0.326 4.988 4.660 0.003 0.000 0.344 269 W C 1.385 177.918 176.519 0.022 0.000 1.170 269 W CA -1.050 56.296 57.345 0.002 0.000 1.296 269 W CB 0.264 29.727 29.460 0.005 0.000 1.197 269 W HN 0.264 nan 8.180 nan 0.000 0.618 270 N N 0.235 119.066 118.700 0.219 0.000 2.741 270 N HA -0.201 4.541 4.740 0.003 0.000 0.250 270 N C 0.811 176.398 175.510 0.129 0.000 1.115 270 N CA 2.079 55.212 53.050 0.137 0.000 0.724 270 N CB -1.254 37.333 38.487 0.167 0.000 1.090 270 N HN 0.936 nan 8.380 nan 0.000 0.558 271 G N -1.104 107.770 108.800 0.124 0.000 2.155 271 G HA2 -0.343 3.619 3.960 0.003 0.000 0.257 271 G HA3 -0.343 3.619 3.960 0.003 0.000 0.257 271 G C -0.035 174.961 174.900 0.159 0.000 0.983 271 G CA 0.806 45.978 45.100 0.121 0.000 0.676 271 G HN 0.648 nan 8.290 nan 0.000 0.528 272 E N 0.472 120.767 120.200 0.158 0.000 2.319 272 E HA 0.639 4.990 4.350 0.003 0.000 0.268 272 E C 0.576 177.144 176.600 -0.053 0.000 1.050 272 E CA -0.389 56.116 56.400 0.175 0.000 0.878 272 E CB 0.636 30.482 29.700 0.245 0.000 1.066 272 E HN 0.497 nan 8.360 nan 0.000 0.406 273 K N 2.030 122.259 120.400 -0.286 0.000 2.555 273 K HA 0.262 4.584 4.320 0.003 0.000 0.279 273 K C 0.181 176.557 176.600 -0.373 0.000 0.986 273 K CA -0.750 55.308 56.287 -0.382 0.000 0.880 273 K CB 0.751 32.970 32.500 -0.467 0.000 1.474 273 K HN 0.443 nan 8.250 nan 0.000 0.433 274 M N 1.230 120.640 119.600 -0.317 0.000 2.374 274 M HA -0.133 4.348 4.480 0.003 0.000 0.264 274 M C 1.784 178.027 176.300 -0.094 0.000 1.067 274 M CA 1.924 57.042 55.300 -0.304 0.000 1.103 274 M CB -0.249 32.132 32.600 -0.365 0.000 1.402 274 M HN 0.819 nan 8.290 nan 0.000 0.444 275 S N -0.312 115.339 115.700 -0.082 0.000 2.419 275 S HA -0.151 4.321 4.470 0.003 0.000 0.233 275 S C 1.510 176.300 174.600 0.316 0.000 1.016 275 S CA 0.816 59.123 58.200 0.178 0.000 0.974 275 S CB -0.731 62.518 63.200 0.082 0.000 0.786 275 S HN 0.432 nan 8.310 nan 0.000 0.492 276 Y N 1.939 122.321 120.300 0.136 0.000 2.574 276 Y HA 0.244 4.795 4.550 0.003 0.000 0.294 276 Y C 1.830 177.905 175.900 0.292 0.000 1.142 276 Y CA -0.678 57.525 58.100 0.171 0.000 1.314 276 Y CB -0.981 37.605 38.460 0.209 0.000 0.991 276 Y HN 0.297 nan 8.280 nan 0.000 0.555 277 L N 0.406 121.770 121.223 0.235 0.000 2.622 277 L HA -0.148 4.194 4.340 0.003 0.000 0.233 277 L C 2.150 178.925 176.870 -0.159 0.000 1.156 277 L CA 0.647 55.449 54.840 -0.063 0.000 0.866 277 L CB -0.502 41.242 42.059 -0.524 0.000 0.980 277 L HN 0.243 nan 8.230 nan 0.000 0.448 278 K N 1.291 121.433 120.400 -0.431 0.000 2.113 278 K HA -0.230 4.092 4.320 0.003 0.000 0.208 278 K C 1.108 177.469 176.600 -0.399 0.000 1.047 278 K CA 2.139 57.807 56.287 -1.032 0.000 0.928 278 K CB -0.615 31.241 32.500 -1.074 0.000 0.716 278 K HN 0.614 nan 8.250 nan 0.000 0.446 279 N N -0.565 118.073 118.700 -0.102 0.000 2.273 279 N HA -0.010 4.732 4.740 0.003 0.000 0.231 279 N C -0.494 175.071 175.510 0.091 0.000 1.134 279 N CA -0.898 52.138 53.050 -0.023 0.000 0.856 279 N CB 0.079 38.552 38.487 -0.023 0.000 1.068 279 N HN 0.258 nan 8.380 nan 0.000 0.510 280 W N 1.893 123.018 121.300 -0.292 0.000 2.480 280 W HA 0.064 4.726 4.660 0.003 0.000 0.337 280 W C 0.651 176.834 176.519 -0.559 0.000 1.201 280 W CA 2.080 59.014 57.345 -0.686 0.000 1.309 280 W CB 0.380 29.338 29.460 -0.837 0.000 1.168 280 W HN 0.535 nan 8.180 nan 0.000 0.566 281 G N 3.923 112.029 108.800 -1.157 0.000 2.395 281 G HA2 -0.280 3.682 3.960 0.003 0.000 0.201 281 G HA3 -0.280 3.682 3.960 0.003 0.000 0.201 281 G C 0.300 174.776 174.900 -0.707 0.000 1.206 281 G CA 0.065 44.564 45.100 -1.002 0.000 1.210 281 G HN 0.457 nan 8.290 nan 0.000 0.557 282 E N 0.705 120.760 120.200 -0.240 0.000 2.209 282 E HA 0.053 4.405 4.350 0.003 0.000 0.196 282 E C 2.514 179.012 176.600 -0.169 0.000 0.993 282 E CA 1.722 58.061 56.400 -0.101 0.000 0.819 282 E CB -0.525 29.194 29.700 0.031 0.000 0.745 282 E HN 0.812 nan 8.360 nan 0.000 0.477 283 G N -0.266 108.432 108.800 -0.170 0.000 2.479 283 G HA2 -0.229 3.732 3.960 0.003 0.000 0.220 283 G HA3 -0.229 3.732 3.960 0.003 0.000 0.220 283 G C 0.498 175.269 174.900 -0.216 0.000 1.115 283 G CA 0.445 45.458 45.100 -0.144 0.000 0.757 283 G HN 0.269 nan 8.290 nan 0.000 0.560 284 W N -0.008 120.882 121.300 -0.683 0.000 3.330 284 W HA 0.447 5.109 4.660 0.003 0.000 0.348 284 W C 1.625 177.741 176.519 -0.671 0.000 1.205 284 W CA -0.319 56.545 57.345 -0.801 0.000 1.841 284 W CB -0.012 28.649 29.460 -1.333 0.000 1.084 284 W HN 0.306 nan 8.180 nan 0.000 0.665 285 G N -0.467 108.162 108.800 -0.285 0.000 2.136 285 G HA2 -0.294 3.667 3.960 0.003 0.000 0.242 285 G HA3 -0.294 3.667 3.960 0.003 0.000 0.242 285 G C 0.021 174.984 174.900 0.106 0.000 0.989 285 G CA -0.477 44.577 45.100 -0.077 0.000 0.682 285 G HN -0.003 nan 8.290 nan 0.000 0.522 286 F N 0.888 120.796 119.950 -0.071 0.000 2.375 286 F HA 0.685 5.214 4.527 0.003 0.000 0.313 286 F C 1.531 177.385 175.800 0.090 0.000 1.176 286 F CA -1.417 56.554 58.000 -0.049 0.000 1.142 286 F CB 0.345 39.175 39.000 -0.283 0.000 1.275 286 F HN 0.327 nan 8.300 nan 0.000 0.544 287 M N 1.210 121.046 119.600 0.393 0.000 2.103 287 M HA 0.413 4.895 4.480 0.003 0.000 0.291 287 M C -2.563 173.910 176.300 0.287 0.000 1.216 287 M CA -1.417 54.091 55.300 0.347 0.000 1.132 287 M CB -0.380 32.466 32.600 0.410 0.000 1.396 287 M HN 0.145 nan 8.290 nan 0.000 0.479 288 P HA 0.022 nan 4.420 nan 0.000 0.267 288 P C 0.183 177.399 177.300 -0.140 0.000 1.200 288 P CA 0.056 63.157 63.100 0.001 0.000 0.772 288 P CB 0.787 32.407 31.700 -0.133 0.000 0.855 289 S N 2.182 117.764 115.700 -0.195 0.000 2.383 289 S HA -0.186 4.286 4.470 0.003 0.000 0.229 289 S C 1.319 175.673 174.600 -0.411 0.000 1.030 289 S CA 1.891 59.743 58.200 -0.581 0.000 1.002 289 S CB -0.856 62.138 63.200 -0.343 0.000 0.829 289 S HN 0.621 nan 8.310 nan 0.000 0.467 290 D N -0.402 119.835 120.400 -0.271 0.000 2.363 290 D HA -0.001 4.641 4.640 0.003 0.000 0.226 290 D C 1.572 177.725 176.300 -0.246 0.000 1.020 290 D CA 0.289 54.156 54.000 -0.222 0.000 0.892 290 D CB -0.220 40.462 40.800 -0.197 0.000 0.900 290 D HN 0.266 nan 8.370 nan 0.000 0.531 291 R N 0.006 120.310 120.500 -0.326 0.000 2.373 291 R HA 0.402 4.744 4.340 0.003 0.000 0.221 291 R C 0.317 176.519 176.300 -0.165 0.000 0.893 291 R CA -0.002 55.899 56.100 -0.332 0.000 1.049 291 R CB 0.272 30.052 30.300 -0.867 0.000 1.119 291 R HN 0.177 nan 8.270 nan 0.000 0.535 292 A N 2.137 124.837 122.820 -0.200 0.000 2.328 292 A HA 0.370 4.691 4.320 0.003 0.000 0.284 292 A C -0.250 177.280 177.584 -0.090 0.000 1.160 292 A CA -0.339 51.615 52.037 -0.138 0.000 0.818 292 A CB 0.466 19.324 19.000 -0.237 0.000 1.087 292 A HN 0.114 nan 8.150 nan 0.000 0.504 293 L N 5.565 126.775 121.223 -0.022 0.000 2.262 293 L HA 0.562 4.904 4.340 0.003 0.000 0.288 293 L C -0.205 176.634 176.870 -0.053 0.000 1.035 293 L CA -0.128 54.712 54.840 0.001 0.000 0.820 293 L CB 0.689 42.744 42.059 -0.007 0.000 1.204 293 L HN 0.647 nan 8.230 nan 0.000 0.424 294 V N 3.507 123.311 119.914 -0.183 0.000 2.881 294 V HA 0.831 4.952 4.120 0.003 0.000 0.316 294 V C -0.749 175.165 176.094 -0.299 0.000 1.070 294 V CA -0.646 61.332 62.300 -0.536 0.000 0.976 294 V CB 1.862 33.045 31.823 -1.067 0.000 1.038 294 V HN 0.701 nan 8.190 nan 0.000 0.446 295 F N -0.431 119.313 119.950 -0.344 0.000 2.725 295 F HA 0.732 5.260 4.527 0.003 0.000 0.309 295 F C 0.024 175.834 175.800 0.017 0.000 1.132 295 F CA -0.888 57.026 58.000 -0.143 0.000 0.957 295 F CB 0.678 39.605 39.000 -0.121 0.000 1.286 295 F HN 0.261 nan 8.300 nan 0.000 0.440 296 V N 0.127 120.178 119.914 0.228 0.000 2.302 296 V HA -0.012 4.110 4.120 0.003 0.000 0.243 296 V C 0.282 176.567 176.094 0.318 0.000 1.036 296 V CA 2.099 64.532 62.300 0.223 0.000 1.020 296 V CB -0.575 31.343 31.823 0.159 0.000 0.657 296 V HN 0.919 nan 8.190 nan 0.000 0.453 297 D N -0.435 120.224 120.400 0.432 0.000 2.581 297 D HA 0.315 4.957 4.640 0.003 0.000 0.232 297 D C -0.908 175.554 176.300 0.269 0.000 1.143 297 D CA -0.677 53.543 54.000 0.366 0.000 0.881 297 D CB 1.741 42.688 40.800 0.245 0.000 1.500 297 D HN 0.295 nan 8.370 nan 0.000 0.458 298 N N -1.558 117.186 118.700 0.074 0.000 2.890 298 N HA 0.105 4.846 4.740 0.003 0.000 0.317 298 N C 1.223 176.591 175.510 -0.236 0.000 1.355 298 N CA -0.500 52.446 53.050 -0.174 0.000 0.803 298 N CB 0.210 38.425 38.487 -0.455 0.000 1.465 298 N HN 0.609 nan 8.380 nan 0.000 0.591 299 H N -1.247 117.605 119.070 -0.364 0.000 2.421 299 H HA -0.021 4.537 4.556 0.003 0.000 0.298 299 H C -0.162 174.745 175.328 -0.701 0.000 1.087 299 H CA 1.299 56.867 56.048 -0.801 0.000 1.330 299 H CB -0.085 28.905 29.762 -1.286 0.000 1.388 299 H HN 0.483 nan 8.280 nan 0.000 0.526 300 D N 1.552 121.370 120.400 -0.970 0.000 2.085 300 D HA -0.135 4.507 4.640 0.003 0.000 0.199 300 D C 2.019 178.218 176.300 -0.168 0.000 0.981 300 D CA 1.567 55.272 54.000 -0.491 0.000 0.834 300 D CB -0.283 40.336 40.800 -0.301 0.000 0.992 300 D HN 0.584 nan 8.370 nan 0.000 0.457 301 N N 1.073 119.736 118.700 -0.062 0.000 2.494 301 N HA -0.153 4.588 4.740 0.003 0.000 0.182 301 N C 1.495 177.045 175.510 0.067 0.000 1.076 301 N CA 0.656 53.750 53.050 0.073 0.000 0.908 301 N CB -0.730 37.866 38.487 0.181 0.000 0.967 301 N HN 0.363 nan 8.380 nan 0.000 0.449 302 Q N 0.615 120.412 119.800 -0.005 0.000 2.436 302 Q HA -0.055 4.287 4.340 0.003 0.000 0.209 302 Q C 0.732 176.806 176.000 0.124 0.000 0.965 302 Q CA 0.720 56.546 55.803 0.038 0.000 0.910 302 Q CB -0.159 28.589 28.738 0.017 0.000 0.980 302 Q HN 0.598 nan 8.270 nan 0.000 0.491 303 R N -1.029 119.508 120.500 0.062 0.000 2.659 303 R HA 0.430 4.772 4.340 0.003 0.000 0.418 303 R C 0.547 177.012 176.300 0.275 0.000 1.076 303 R CA 0.021 56.222 56.100 0.169 0.000 1.093 303 R CB 0.347 30.551 30.300 -0.161 0.000 1.400 303 R HN 0.184 nan 8.270 nan 0.000 0.583 304 G N 1.011 109.948 108.800 0.230 0.000 2.155 304 G HA2 -0.319 3.643 3.960 0.003 0.000 0.257 304 G HA3 -0.319 3.643 3.960 0.003 0.000 0.257 304 G C -0.314 174.715 174.900 0.214 0.000 0.983 304 G CA 0.680 45.912 45.100 0.219 0.000 0.676 304 G HN 0.555 nan 8.290 nan 0.000 0.528 305 H N -0.521 118.602 119.070 0.088 0.000 2.505 305 H HA 0.600 5.157 4.556 0.003 0.000 0.358 305 H C 1.348 176.682 175.328 0.009 0.000 1.304 305 H CA 1.203 57.303 56.048 0.086 0.000 1.393 305 H CB 0.821 30.699 29.762 0.194 0.000 1.591 305 H HN 1.197 nan 8.280 nan 0.000 0.595 306 G N -0.184 108.673 108.800 0.094 0.000 2.527 306 G HA2 -0.273 3.689 3.960 0.003 0.000 0.268 306 G HA3 -0.273 3.689 3.960 0.003 0.000 0.268 306 G C 1.096 175.945 174.900 -0.085 0.000 1.175 306 G CA 0.797 45.872 45.100 -0.040 0.000 0.962 306 G HN 0.939 nan 8.290 nan 0.000 0.560 307 A N 0.572 123.312 122.820 -0.134 0.000 2.168 307 A HA 0.513 4.835 4.320 0.003 0.000 0.215 307 A C 2.903 180.483 177.584 -0.008 0.000 1.152 307 A CA 1.953 53.928 52.037 -0.104 0.000 0.716 307 A CB -1.077 17.840 19.000 -0.139 0.000 0.794 307 A HN 2.909 nan 8.150 nan 0.000 0.465 308 G N -0.653 108.172 108.800 0.041 0.000 2.634 308 G HA2 0.229 4.191 3.960 0.003 0.000 0.309 308 G HA3 0.229 4.191 3.960 0.003 0.000 0.309 308 G C 1.085 176.048 174.900 0.104 0.000 1.265 308 G CA 0.568 45.720 45.100 0.086 0.000 0.998 308 G HN 2.524 nan 8.290 nan 0.000 0.551 309 G N -3.056 105.809 108.800 0.108 0.000 3.226 309 G HA2 0.491 4.452 3.960 0.003 0.000 0.685 309 G HA3 0.491 4.452 3.960 0.003 0.000 0.685 309 G C 0.529 175.524 174.900 0.158 0.000 1.207 309 G CA 0.824 46.001 45.100 0.128 0.000 0.877 309 G HN 2.306 nan 8.290 nan 0.000 0.585 310 A N 1.469 124.408 122.820 0.199 0.000 2.119 310 A HA 0.301 4.622 4.320 0.003 0.000 0.217 310 A C 2.560 180.320 177.584 0.294 0.000 1.153 310 A CA 2.433 54.630 52.037 0.266 0.000 0.692 310 A CB -0.317 18.867 19.000 0.306 0.000 0.799 310 A HN 2.242 nan 8.150 nan 0.000 0.458 311 S N -0.460 115.386 115.700 0.242 0.000 2.527 311 S HA 0.130 4.602 4.470 0.003 0.000 0.222 311 S C 0.705 175.267 174.600 -0.063 0.000 0.985 311 S CA -0.294 57.920 58.200 0.024 0.000 0.921 311 S CB -0.416 62.843 63.200 0.098 0.000 0.772 311 S HN 0.249 nan 8.310 nan 0.000 0.529 312 I N 3.027 123.621 120.570 0.040 0.000 2.826 312 I HA 0.076 4.248 4.170 0.003 0.000 0.295 312 I C 0.382 176.507 176.117 0.014 0.000 1.213 312 I CA -0.023 61.308 61.300 0.053 0.000 1.436 312 I CB -0.540 37.525 38.000 0.108 0.000 1.348 312 I HN 0.335 nan 8.210 nan 0.000 0.570 313 L N 6.882 128.134 121.223 0.048 0.000 2.334 313 L HA 0.477 4.819 4.340 0.003 0.000 0.277 313 L C 0.602 177.551 176.870 0.131 0.000 1.075 313 L CA -0.233 54.662 54.840 0.092 0.000 0.804 313 L CB 1.558 43.714 42.059 0.162 0.000 1.174 313 L HN 0.796 nan 8.230 nan 0.000 0.438 314 T N -1.910 112.559 114.554 -0.143 0.000 2.778 314 T HA 0.312 4.664 4.350 0.003 0.000 0.293 314 T C 0.750 174.939 174.700 -0.852 0.000 1.144 314 T CA -0.647 61.103 62.100 -0.582 0.000 1.010 314 T CB 0.746 69.372 68.868 -0.403 0.000 1.325 314 T HN 0.424 nan 8.240 nan 0.000 0.515 315 F N 0.574 120.068 119.950 -0.760 0.000 2.287 315 F HA 0.180 4.708 4.527 0.003 0.000 0.301 315 F C 2.288 178.102 175.800 0.024 0.000 1.069 315 F CA 0.863 58.717 58.000 -0.244 0.000 1.372 315 F CB -1.223 37.751 39.000 -0.043 0.000 1.056 315 F HN 0.648 nan 8.300 nan 0.000 0.523 316 A N -0.312 122.052 122.820 -0.760 0.000 2.066 316 A HA -0.070 4.252 4.320 0.003 0.000 0.218 316 A C 1.023 178.504 177.584 -0.171 0.000 1.157 316 A CA 1.144 52.902 52.037 -0.465 0.000 0.670 316 A CB -0.625 18.008 19.000 -0.612 0.000 0.804 316 A HN 0.478 nan 8.150 nan 0.000 0.453 317 D N 0.077 120.405 120.400 -0.120 0.000 2.930 317 D HA 0.458 5.100 4.640 0.003 0.000 0.304 317 D C 1.192 177.558 176.300 0.111 0.000 1.298 317 D CA 0.523 54.514 54.000 -0.015 0.000 0.949 317 D CB 0.858 41.637 40.800 -0.035 0.000 1.013 317 D HN 0.304 nan 8.370 nan 0.000 0.510 318 A N 1.249 124.165 122.820 0.160 0.000 1.917 318 A HA -0.245 4.077 4.320 0.003 0.000 0.219 318 A C 2.169 179.926 177.584 0.288 0.000 1.182 318 A CA 1.240 53.468 52.037 0.320 0.000 0.633 318 A CB -0.218 18.868 19.000 0.144 0.000 0.819 318 A HN 0.305 nan 8.150 nan 0.000 0.448 319 R N -0.387 120.202 120.500 0.148 0.000 2.066 319 R HA -0.019 4.323 4.340 0.003 0.000 0.232 319 R C 1.947 178.324 176.300 0.127 0.000 1.131 319 R CA 1.500 57.676 56.100 0.126 0.000 0.955 319 R CB -0.340 29.998 30.300 0.064 0.000 0.851 319 R HN 0.531 nan 8.270 nan 0.000 0.432 320 L N -0.449 120.825 121.223 0.085 0.000 2.156 320 L HA -0.141 4.200 4.340 0.003 0.000 0.208 320 L C 2.333 179.243 176.870 0.066 0.000 1.095 320 L CA 0.841 55.694 54.840 0.020 0.000 0.770 320 L CB -0.604 41.426 42.059 -0.049 0.000 0.914 320 L HN 0.252 nan 8.230 nan 0.000 0.439 321 Y N 1.494 121.821 120.300 0.045 0.000 2.145 321 Y HA -0.260 4.292 4.550 0.003 0.000 0.286 321 Y C 2.555 178.534 175.900 0.131 0.000 1.145 321 Y CA 1.579 59.733 58.100 0.091 0.000 1.148 321 Y CB -0.120 38.449 38.460 0.182 0.000 0.981 321 Y HN -0.016 nan 8.280 nan 0.000 0.507 322 K N -0.590 119.959 120.400 0.249 0.000 2.097 322 K HA -0.197 4.125 4.320 0.003 0.000 0.206 322 K C 2.150 178.727 176.600 -0.038 0.000 1.049 322 K CA 1.802 58.219 56.287 0.215 0.000 0.933 322 K CB -0.200 32.566 32.500 0.444 0.000 0.717 322 K HN 0.401 nan 8.250 nan 0.000 0.442 323 M N -0.021 119.475 119.600 -0.172 0.000 2.099 323 M HA -0.129 4.352 4.480 0.003 0.000 0.262 323 M C 2.460 178.533 176.300 -0.378 0.000 1.067 323 M CA 1.485 56.466 55.300 -0.531 0.000 1.124 323 M CB -0.348 32.062 32.600 -0.317 0.000 1.353 323 M HN 0.202 nan 8.290 nan 0.000 0.410 324 A N -0.096 122.560 122.820 -0.273 0.000 1.877 324 A HA -0.116 4.205 4.320 0.003 0.000 0.216 324 A C 2.221 179.716 177.584 -0.149 0.000 1.186 324 A CA 1.697 53.593 52.037 -0.235 0.000 0.620 324 A CB -1.015 17.870 19.000 -0.191 0.000 0.822 324 A HN 0.303 nan 8.150 nan 0.000 0.443 325 V N -0.178 119.598 119.914 -0.230 0.000 2.427 325 V HA -0.149 3.973 4.120 0.003 0.000 0.248 325 V C 2.782 178.843 176.094 -0.055 0.000 1.051 325 V CA 1.868 64.061 62.300 -0.178 0.000 1.048 325 V CB -1.291 30.338 31.823 -0.323 0.000 0.666 325 V HN 0.629 nan 8.190 nan 0.000 0.456 326 G N -0.933 107.823 108.800 -0.073 0.000 2.421 326 G HA2 -0.314 3.648 3.960 0.003 0.000 0.216 326 G HA3 -0.314 3.648 3.960 0.003 0.000 0.216 326 G C 1.580 176.540 174.900 0.101 0.000 1.171 326 G CA 1.000 46.102 45.100 0.004 0.000 0.775 326 G HN 0.487 nan 8.290 nan 0.000 0.543 327 F N 0.931 120.849 119.950 -0.055 0.000 2.102 327 F HA -0.057 4.471 4.527 0.003 0.000 0.298 327 F C 2.684 178.541 175.800 0.095 0.000 1.105 327 F CA 2.189 60.162 58.000 -0.046 0.000 1.239 327 F CB -0.117 38.559 39.000 -0.540 0.000 0.991 327 F HN 0.159 nan 8.300 nan 0.000 0.474 328 M N 0.132 119.808 119.600 0.127 0.000 2.082 328 M HA -0.264 4.218 4.480 0.003 0.000 0.258 328 M C 1.962 178.313 176.300 0.086 0.000 1.069 328 M CA 2.035 57.451 55.300 0.193 0.000 1.102 328 M CB -0.475 32.279 32.600 0.258 0.000 1.336 328 M HN 0.334 nan 8.290 nan 0.000 0.404 329 L N -0.145 121.104 121.223 0.044 0.000 2.217 329 L HA -0.076 4.266 4.340 0.003 0.000 0.211 329 L C 2.635 179.576 176.870 0.118 0.000 1.107 329 L CA 0.801 55.664 54.840 0.038 0.000 0.783 329 L CB -0.743 41.324 42.059 0.013 0.000 0.919 329 L HN 0.420 nan 8.230 nan 0.000 0.442 330 A N -1.932 120.947 122.820 0.098 0.000 2.016 330 A HA -0.101 4.221 4.320 0.003 0.000 0.217 330 A C 1.185 179.029 177.584 0.433 0.000 1.162 330 A CA 0.423 52.612 52.037 0.253 0.000 0.662 330 A CB -0.415 18.582 19.000 -0.005 0.000 0.812 330 A HN 0.312 nan 8.150 nan 0.000 0.450 331 H N 0.563 119.707 119.070 0.123 0.000 2.548 331 H HA 0.230 4.788 4.556 0.003 0.000 0.331 331 H C -1.864 173.514 175.328 0.082 0.000 1.093 331 H CA -1.572 54.480 56.048 0.006 0.000 1.367 331 H CB 1.638 31.147 29.762 -0.422 0.000 1.455 331 H HN 0.080 nan 8.280 nan 0.000 0.519 332 P HA -0.116 nan 4.420 nan 0.000 0.237 332 P C 0.141 177.512 177.300 0.118 0.000 1.178 332 P CA 0.438 63.522 63.100 -0.027 0.000 0.766 332 P CB -0.237 31.412 31.700 -0.084 0.000 0.876 333 Y N 2.249 122.692 120.300 0.239 0.000 2.544 333 Y HA 0.350 4.902 4.550 0.003 0.000 0.330 333 Y C 1.113 177.039 175.900 0.042 0.000 1.136 333 Y CA 1.426 59.619 58.100 0.154 0.000 1.417 333 Y CB -0.153 38.425 38.460 0.196 0.000 1.229 333 Y HN 0.312 nan 8.280 nan 0.000 0.532 334 G N 4.587 113.062 108.800 -0.542 0.000 2.795 334 G HA2 -0.269 3.692 3.960 0.003 0.000 0.664 334 G HA3 -0.269 3.692 3.960 0.003 0.000 0.664 334 G C -1.518 173.273 174.900 -0.182 0.000 1.381 334 G CA -0.452 44.341 45.100 -0.512 0.000 0.853 334 G HN 0.887 nan 8.290 nan 0.000 0.545 335 F N 1.907 121.706 119.950 -0.250 0.000 2.415 335 F HA 0.655 5.184 4.527 0.003 0.000 0.348 335 F C 1.191 176.878 175.800 -0.188 0.000 1.119 335 F CA 0.214 58.101 58.000 -0.187 0.000 1.069 335 F CB 1.540 40.450 39.000 -0.150 0.000 1.124 335 F HN 0.824 nan 8.300 nan 0.000 0.472 336 T N 4.290 118.447 114.554 -0.662 0.000 2.837 336 T HA 0.439 4.791 4.350 0.003 0.000 0.285 336 T C -0.457 174.059 174.700 -0.307 0.000 0.984 336 T CA -0.913 60.954 62.100 -0.389 0.000 1.049 336 T CB 1.500 70.183 68.868 -0.308 0.000 0.947 336 T HN 0.793 nan 8.240 nan 0.000 0.472 337 R N 2.262 122.705 120.500 -0.096 0.000 2.480 337 R HA 0.615 4.957 4.340 0.003 0.000 0.306 337 R C -1.638 174.698 176.300 0.061 0.000 0.958 337 R CA -0.704 55.390 56.100 -0.010 0.000 0.861 337 R CB 1.641 31.939 30.300 -0.004 0.000 1.171 337 R HN 0.598 nan 8.270 nan 0.000 0.445 338 V N 5.431 125.396 119.914 0.084 0.000 2.472 338 V HA 0.349 4.471 4.120 0.003 0.000 0.290 338 V C 0.111 176.290 176.094 0.143 0.000 1.037 338 V CA -0.730 61.645 62.300 0.125 0.000 0.908 338 V CB 1.648 33.570 31.823 0.165 0.000 0.985 338 V HN 0.792 nan 8.190 nan 0.000 0.454 339 M N 4.286 123.984 119.600 0.163 0.000 2.314 339 M HA 0.534 5.015 4.480 0.003 0.000 0.342 339 M C -0.221 176.133 176.300 0.090 0.000 1.171 339 M CA 0.559 55.940 55.300 0.135 0.000 1.098 339 M CB 1.517 34.214 32.600 0.161 0.000 1.559 339 M HN 0.616 nan 8.290 nan 0.000 0.459 340 S N 2.522 118.239 115.700 0.029 0.000 2.647 340 S HA 0.818 5.290 4.470 0.003 0.000 0.300 340 S C -1.248 173.447 174.600 0.158 0.000 1.129 340 S CA -0.567 57.672 58.200 0.065 0.000 1.029 340 S CB 0.799 63.990 63.200 -0.016 0.000 1.007 340 S HN 0.821 nan 8.310 nan 0.000 0.484 341 S N 2.625 118.419 115.700 0.156 0.000 2.715 341 S HA 0.789 5.261 4.470 0.003 0.000 0.307 341 S C -1.408 173.329 174.600 0.228 0.000 1.119 341 S CA -0.682 57.588 58.200 0.117 0.000 0.937 341 S CB 0.930 64.065 63.200 -0.108 0.000 1.150 341 S HN 0.760 nan 8.310 nan 0.000 0.521 342 Y N -0.699 119.713 120.300 0.187 0.000 2.562 342 Y HA 0.777 5.329 4.550 0.003 0.000 0.343 342 Y C -0.232 175.724 175.900 0.095 0.000 1.025 342 Y CA -1.448 56.651 58.100 -0.002 0.000 1.082 342 Y CB 0.568 38.857 38.460 -0.285 0.000 1.264 342 Y HN 0.403 nan 8.280 nan 0.000 0.478 343 R N 1.026 121.667 120.500 0.234 0.000 2.531 343 R HA 0.475 4.817 4.340 0.003 0.000 0.273 343 R C -1.467 175.131 176.300 0.497 0.000 1.070 343 R CA -0.347 55.925 56.100 0.287 0.000 1.112 343 R CB 0.848 31.209 30.300 0.101 0.000 1.049 343 R HN 0.960 nan 8.270 nan 0.000 0.508 344 W N 0.259 121.663 121.300 0.172 0.000 3.118 344 W HA 0.471 5.132 4.660 0.003 0.000 0.328 344 W C -2.725 173.825 176.519 0.052 0.000 1.239 344 W CA -2.589 54.813 57.345 0.095 0.000 1.176 344 W CB 0.016 29.549 29.460 0.121 0.000 1.433 344 W HN 0.293 nan 8.180 nan 0.000 0.562 345 P HA 0.099 nan 4.420 nan 0.000 0.244 345 P C -0.143 177.147 177.300 -0.016 0.000 1.723 345 P CA 0.020 63.123 63.100 0.005 0.000 1.110 345 P CB 0.029 31.766 31.700 0.063 0.000 1.972 346 R N 2.253 122.589 120.500 -0.273 0.000 2.480 346 R HA 0.063 4.405 4.340 0.003 0.000 0.303 346 R C -0.653 175.646 176.300 -0.003 0.000 0.985 346 R CA 0.469 56.433 56.100 -0.228 0.000 1.051 346 R CB -0.055 30.052 30.300 -0.320 0.000 0.935 346 R HN 0.345 nan 8.270 nan 0.000 0.410 347 Y N 4.487 124.671 120.300 -0.193 0.000 2.322 347 Y HA 0.275 4.826 4.550 0.003 0.000 0.324 347 Y C -1.315 174.499 175.900 -0.143 0.000 1.027 347 Y CA -0.972 57.099 58.100 -0.049 0.000 1.179 347 Y CB 0.790 39.268 38.460 0.029 0.000 1.136 347 Y HN 0.386 nan 8.280 nan 0.000 0.449 348 F N 3.962 123.833 119.950 -0.131 0.000 2.394 348 F HA 0.508 5.036 4.527 0.003 0.000 0.340 348 F C 0.132 175.931 175.800 -0.002 0.000 1.105 348 F CA -0.364 57.630 58.000 -0.010 0.000 1.124 348 F CB 1.483 40.461 39.000 -0.036 0.000 1.145 348 F HN 0.418 nan 8.300 nan 0.000 0.505 349 E N 1.849 122.206 120.200 0.261 0.000 2.313 349 E HA 0.189 4.540 4.350 0.003 0.000 0.280 349 E C -1.112 175.597 176.600 0.181 0.000 0.898 349 E CA -0.831 55.701 56.400 0.220 0.000 0.803 349 E CB 0.869 30.735 29.700 0.276 0.000 1.286 349 E HN 0.644 nan 8.360 nan 0.000 0.401 350 N N 3.100 121.885 118.700 0.141 0.000 2.726 350 N HA -0.242 4.499 4.740 0.003 0.000 0.287 350 N C 0.497 176.089 175.510 0.137 0.000 1.052 350 N CA 1.614 54.733 53.050 0.114 0.000 0.805 350 N CB -0.529 38.011 38.487 0.087 0.000 0.944 350 N HN 0.882 nan 8.380 nan 0.000 0.574 351 G N 0.037 108.939 108.800 0.169 0.000 2.321 351 G HA2 -0.349 3.613 3.960 0.003 0.000 0.287 351 G HA3 -0.349 3.613 3.960 0.003 0.000 0.287 351 G C -0.015 175.049 174.900 0.273 0.000 1.018 351 G CA 0.989 46.212 45.100 0.204 0.000 0.855 351 G HN 0.671 nan 8.290 nan 0.000 0.507 352 K N -0.051 120.528 120.400 0.299 0.000 2.502 352 K HA 0.407 4.728 4.320 0.003 0.000 0.257 352 K C -1.664 174.998 176.600 0.103 0.000 0.938 352 K CA -0.860 55.569 56.287 0.237 0.000 0.819 352 K CB 1.721 34.315 32.500 0.158 0.000 1.333 352 K HN -0.008 nan 8.250 nan 0.000 0.434 353 D N 3.089 123.446 120.400 -0.073 0.000 2.352 353 D HA 0.067 4.709 4.640 0.003 0.000 0.245 353 D C 1.147 177.484 176.300 0.062 0.000 1.224 353 D CA -0.333 53.479 54.000 -0.313 0.000 0.879 353 D CB 1.026 41.606 40.800 -0.367 0.000 1.057 353 D HN 0.331 nan 8.370 nan 0.000 0.491 354 V N 1.751 121.747 119.914 0.138 0.000 3.380 354 V HA 0.087 4.209 4.120 0.003 0.000 0.268 354 V C 0.753 177.073 176.094 0.376 0.000 1.168 354 V CA 0.616 63.079 62.300 0.272 0.000 1.156 354 V CB -0.471 31.511 31.823 0.265 0.000 0.785 354 V HN 0.333 nan 8.190 nan 0.000 0.487 355 N N 1.742 120.580 118.700 0.229 0.000 2.273 355 N HA 0.077 4.818 4.740 0.003 0.000 0.231 355 N C 0.909 176.357 175.510 -0.102 0.000 1.134 355 N CA 0.731 53.774 53.050 -0.010 0.000 0.856 355 N CB 0.208 38.723 38.487 0.047 0.000 1.068 355 N HN 0.791 nan 8.380 nan 0.000 0.510 356 D N -0.484 120.027 120.400 0.184 0.000 2.378 356 D HA -0.150 4.492 4.640 0.003 0.000 0.222 356 D C 1.528 178.058 176.300 0.383 0.000 0.980 356 D CA 0.330 54.474 54.000 0.241 0.000 0.907 356 D CB -0.498 40.587 40.800 0.474 0.000 0.899 356 D HN 0.504 nan 8.370 nan 0.000 0.527 357 W N 0.643 122.174 121.300 0.384 0.000 2.942 357 W HA 0.301 4.963 4.660 0.003 0.000 0.263 357 W C -0.268 176.328 176.519 0.129 0.000 1.296 357 W CA -0.617 56.908 57.345 0.300 0.000 1.504 357 W CB -0.649 28.965 29.460 0.255 0.000 1.096 357 W HN -0.301 nan 8.180 nan 0.000 0.639 358 V N 3.258 122.810 119.914 -0.602 0.000 2.617 358 V HA 0.191 4.313 4.120 0.003 0.000 0.304 358 V C 1.447 177.535 176.094 -0.011 0.000 1.040 358 V CA 0.787 62.709 62.300 -0.629 0.000 1.149 358 V CB -0.091 31.361 31.823 -0.618 0.000 0.914 358 V HN 0.163 nan 8.190 nan 0.000 0.487 359 G N 6.364 115.144 108.800 -0.033 0.000 2.588 359 G HA2 0.436 4.397 3.960 0.003 0.000 0.278 359 G HA3 0.436 4.397 3.960 0.003 0.000 0.278 359 G C -2.325 172.261 174.900 -0.522 0.000 1.307 359 G CA -0.942 44.108 45.100 -0.084 0.000 1.016 359 G HN 0.635 nan 8.290 nan 0.000 0.503 360 P HA 0.182 nan 4.420 nan 0.000 0.271 360 P C -2.655 174.103 177.300 -0.902 0.000 1.244 360 P CA -1.093 61.125 63.100 -1.470 0.000 0.793 360 P CB -0.240 30.984 31.700 -0.794 0.000 0.984 361 P HA 0.022 nan 4.420 nan 0.000 0.260 361 P C -0.348 176.737 177.300 -0.359 0.000 1.172 361 P CA 0.877 63.608 63.100 -0.614 0.000 0.760 361 P CB -0.331 30.868 31.700 -0.835 0.000 0.773 362 N N 0.434 119.014 118.700 -0.201 0.000 2.494 362 N HA 0.414 5.156 4.740 0.003 0.000 0.270 362 N C -1.761 173.733 175.510 -0.027 0.000 1.285 362 N CA -0.881 52.113 53.050 -0.094 0.000 0.812 362 N CB 1.375 39.823 38.487 -0.064 0.000 1.557 362 N HN -0.041 nan 8.380 nan 0.000 0.487 363 D N 0.712 121.113 120.400 0.002 0.000 2.461 363 D HA 0.311 4.952 4.640 0.003 0.000 0.240 363 D C -0.453 175.887 176.300 0.067 0.000 1.094 363 D CA -0.016 53.996 54.000 0.020 0.000 0.868 363 D CB 0.361 41.165 40.800 0.006 0.000 1.062 363 D HN 0.612 nan 8.370 nan 0.000 0.530 364 N N 1.979 120.744 118.700 0.108 0.000 2.716 364 N HA -0.226 4.516 4.740 0.003 0.000 0.250 364 N C 1.127 176.846 175.510 0.347 0.000 1.033 364 N CA 1.389 54.564 53.050 0.210 0.000 0.727 364 N CB -0.951 37.605 38.487 0.115 0.000 0.950 364 N HN 0.855 nan 8.380 nan 0.000 0.541 365 G N -3.317 105.674 108.800 0.318 0.000 2.217 365 G HA2 -0.310 3.652 3.960 0.003 0.000 0.246 365 G HA3 -0.310 3.652 3.960 0.003 0.000 0.246 365 G C -0.009 174.865 174.900 -0.043 0.000 0.990 365 G CA 0.135 45.254 45.100 0.031 0.000 0.627 365 G HN 0.509 nan 8.290 nan 0.000 0.522 366 V N 2.940 122.855 119.914 0.002 0.000 2.408 366 V HA 0.430 4.552 4.120 0.003 0.000 0.267 366 V C 1.052 177.119 176.094 -0.045 0.000 1.047 366 V CA 0.216 62.500 62.300 -0.027 0.000 0.937 366 V CB 1.025 32.846 31.823 -0.005 0.000 0.999 366 V HN 0.335 nan 8.190 nan 0.000 0.472 367 T N 6.275 120.788 114.554 -0.069 0.000 2.871 367 T HA 0.045 4.397 4.350 0.003 0.000 0.296 367 T C 0.386 175.085 174.700 -0.002 0.000 0.998 367 T CA 0.166 62.236 62.100 -0.051 0.000 1.162 367 T CB -0.050 68.787 68.868 -0.052 0.000 0.947 367 T HN 0.553 nan 8.240 nan 0.000 0.536 368 K N 3.091 123.510 120.400 0.032 0.000 2.326 368 K HA 0.094 4.416 4.320 0.003 0.000 0.275 368 K C 0.970 177.666 176.600 0.160 0.000 1.018 368 K CA -0.340 55.991 56.287 0.074 0.000 0.962 368 K CB 0.650 33.170 32.500 0.034 0.000 0.953 368 K HN 0.734 nan 8.250 nan 0.000 0.475 369 E N 0.648 120.875 120.200 0.046 0.000 2.390 369 E HA 0.083 4.434 4.350 0.003 0.000 0.261 369 E C -0.726 175.805 176.600 -0.115 0.000 1.076 369 E CA -0.749 55.606 56.400 -0.075 0.000 0.905 369 E CB 0.684 30.337 29.700 -0.078 0.000 0.984 369 E HN 0.065 nan 8.360 nan 0.000 0.427 370 V N 3.342 122.953 119.914 -0.505 0.000 2.387 370 V HA 0.103 4.225 4.120 0.003 0.000 0.260 370 V C 0.388 176.315 176.094 -0.279 0.000 1.054 370 V CA -0.068 61.830 62.300 -0.671 0.000 0.967 370 V CB -0.128 30.861 31.823 -1.390 0.000 1.036 370 V HN 0.813 nan 8.190 nan 0.000 0.481 371 T N 3.924 118.415 114.554 -0.104 0.000 2.909 371 T HA 0.667 5.019 4.350 0.003 0.000 0.286 371 T C -0.420 174.259 174.700 -0.034 0.000 1.002 371 T CA -0.770 61.301 62.100 -0.048 0.000 1.074 371 T CB 1.642 70.509 68.868 -0.003 0.000 0.984 371 T HN 0.227 nan 8.240 nan 0.000 0.495 372 I N 3.143 123.700 120.570 -0.021 0.000 2.355 372 I HA 0.326 4.498 4.170 0.003 0.000 0.288 372 I C 0.303 176.424 176.117 0.007 0.000 0.999 372 I CA -0.982 60.313 61.300 -0.009 0.000 1.163 372 I CB 0.882 38.877 38.000 -0.008 0.000 1.316 372 I HN 0.684 nan 8.210 nan 0.000 0.454 373 N N 8.180 126.889 118.700 0.015 0.000 2.326 373 N HA 0.155 4.896 4.740 0.003 0.000 0.239 373 N C -1.489 174.033 175.510 0.021 0.000 1.301 373 N CA -1.040 52.022 53.050 0.019 0.000 0.909 373 N CB 0.384 38.886 38.487 0.024 0.000 1.156 373 N HN 0.312 nan 8.380 nan 0.000 0.462 374 P HA -0.064 nan 4.420 nan 0.000 0.219 374 P C 0.231 177.548 177.300 0.028 0.000 1.150 374 P CA 1.055 64.169 63.100 0.023 0.000 0.814 374 P CB 0.060 31.771 31.700 0.019 0.000 0.787 375 D N -1.243 119.173 120.400 0.026 0.000 2.338 375 D HA -0.054 4.588 4.640 0.003 0.000 0.239 375 D C 0.667 176.992 176.300 0.041 0.000 1.095 375 D CA 1.112 55.130 54.000 0.031 0.000 0.888 375 D CB -1.349 39.465 40.800 0.024 0.000 0.899 375 D HN 0.250 nan 8.370 nan 0.000 0.525 376 T N -4.600 109.976 114.554 0.037 0.000 6.412 376 T HA -0.278 4.073 4.350 0.003 0.000 0.279 376 T C 0.532 175.234 174.700 0.004 0.000 2.177 376 T CA 1.465 63.583 62.100 0.030 0.000 3.599 376 T CB -3.022 65.887 68.868 0.069 0.000 1.259 376 T HN 0.617 nan 8.240 nan 0.000 1.146 377 T N -0.997 113.574 114.554 0.029 0.000 2.770 377 T HA 0.641 4.993 4.350 0.003 0.000 0.281 377 T C 0.785 175.508 174.700 0.039 0.000 0.981 377 T CA -0.227 61.903 62.100 0.050 0.000 0.955 377 T CB 1.229 70.143 68.868 0.078 0.000 1.060 377 T HN 0.640 nan 8.240 nan 0.000 0.531 378 c N 0.581 119.225 118.600 0.075 0.000 2.391 378 c HA 0.869 5.441 4.570 0.003 0.000 0.339 378 c C 1.330 175.481 174.090 0.101 0.000 1.205 378 c CA -0.389 55.986 56.329 0.077 0.000 1.937 378 c CB 0.679 43.260 42.510 0.118 0.000 2.341 378 c HN 1.181 nan 8.230 nan 0.000 0.516 379 G N 0.634 109.487 108.800 0.089 0.000 2.702 379 G HA2 0.434 4.396 3.960 0.003 0.000 0.254 379 G HA3 0.434 4.396 3.960 0.003 0.000 0.254 379 G C 0.117 175.093 174.900 0.127 0.000 1.380 379 G CA -0.166 44.984 45.100 0.082 0.000 1.042 379 G HN 0.751 nan 8.290 nan 0.000 0.557 380 N N 0.114 118.850 118.700 0.060 0.000 2.708 380 N HA -0.158 4.584 4.740 0.003 0.000 0.251 380 N C 0.084 175.502 175.510 -0.153 0.000 1.123 380 N CA 1.398 54.452 53.050 0.005 0.000 0.739 380 N CB -0.519 38.030 38.487 0.103 0.000 1.113 380 N HN 0.663 nan 8.380 nan 0.000 0.561 381 D N -4.168 116.179 120.400 -0.089 0.000 3.006 381 D HA -0.215 4.427 4.640 0.003 0.000 0.205 381 D C -0.399 175.792 176.300 -0.182 0.000 1.075 381 D CA 0.991 54.905 54.000 -0.142 0.000 1.000 381 D CB -1.473 39.204 40.800 -0.205 0.000 1.097 381 D HN 0.513 nan 8.370 nan 0.000 0.426 382 W N 0.436 121.731 121.300 -0.009 0.000 2.266 382 W HA 0.334 4.995 4.660 0.003 0.000 0.317 382 W C 1.784 178.324 176.519 0.035 0.000 1.310 382 W CA -0.851 56.505 57.345 0.018 0.000 1.207 382 W CB 0.688 30.094 29.460 -0.091 0.000 1.199 382 W HN -0.272 nan 8.180 nan 0.000 0.544 383 V N 2.242 122.290 119.914 0.224 0.000 2.488 383 V HA -0.209 3.913 4.120 0.003 0.000 0.246 383 V C 1.197 177.406 176.094 0.192 0.000 1.046 383 V CA 0.465 62.811 62.300 0.076 0.000 1.053 383 V CB -0.843 30.772 31.823 -0.347 0.000 0.679 383 V HN 0.889 nan 8.190 nan 0.000 0.458 384 c N 1.189 119.927 118.600 0.231 0.000 4.056 384 c HA -0.160 4.412 4.570 0.003 0.000 0.302 384 c C 1.725 175.710 174.090 -0.174 0.000 1.356 384 c CA 0.460 56.878 56.329 0.149 0.000 2.074 384 c CB -2.591 39.962 42.510 0.072 0.000 1.328 384 c HN 0.676 nan 8.230 nan 0.000 0.684 385 E N 0.624 120.616 120.200 -0.348 0.000 2.147 385 E HA -0.218 4.133 4.350 0.003 0.000 0.199 385 E C 1.957 178.311 176.600 -0.409 0.000 1.005 385 E CA 1.903 57.755 56.400 -0.912 0.000 0.810 385 E CB -0.205 29.163 29.700 -0.553 0.000 0.736 385 E HN 0.974 nan 8.360 nan 0.000 0.460 386 H N -0.167 118.820 119.070 -0.138 0.000 2.518 386 H HA 0.046 4.604 4.556 0.003 0.000 0.289 386 H C 1.380 176.823 175.328 0.192 0.000 1.051 386 H CA 1.107 57.196 56.048 0.069 0.000 1.280 386 H CB -0.055 29.649 29.762 -0.096 0.000 1.380 386 H HN 0.095 nan 8.280 nan 0.000 0.566 387 R N -0.627 119.611 120.500 -0.437 0.000 2.312 387 R HA 0.055 4.396 4.340 0.003 0.000 0.205 387 R C -0.141 176.288 176.300 0.215 0.000 0.904 387 R CA -0.454 55.519 56.100 -0.213 0.000 1.052 387 R CB 0.262 30.266 30.300 -0.495 0.000 1.014 387 R HN 0.109 nan 8.270 nan 0.000 0.503 388 W N 1.983 123.321 121.300 0.063 0.000 2.264 388 W HA 0.053 4.715 4.660 0.003 0.000 0.331 388 W C 1.569 178.172 176.519 0.140 0.000 1.364 388 W CA -0.738 56.673 57.345 0.110 0.000 1.253 388 W CB -0.049 29.500 29.460 0.148 0.000 1.215 388 W HN 0.109 nan 8.180 nan 0.000 0.561 389 R N 1.728 122.420 120.500 0.320 0.000 2.091 389 R HA -0.268 4.074 4.340 0.003 0.000 0.238 389 R C 1.671 178.097 176.300 0.210 0.000 1.136 389 R CA 2.199 58.434 56.100 0.225 0.000 0.959 389 R CB 0.039 30.420 30.300 0.134 0.000 0.856 389 R HN 0.464 nan 8.270 nan 0.000 0.437 390 Q N 0.217 120.149 119.800 0.220 0.000 2.170 390 Q HA -0.085 4.257 4.340 0.003 0.000 0.203 390 Q C 1.971 178.117 176.000 0.243 0.000 0.976 390 Q CA 1.660 57.574 55.803 0.184 0.000 0.858 390 Q CB -0.055 28.816 28.738 0.221 0.000 0.907 390 Q HN 0.462 nan 8.270 nan 0.000 0.433 391 I N -0.325 120.426 120.570 0.303 0.000 2.296 391 I HA -0.158 4.014 4.170 0.003 0.000 0.242 391 I C 2.512 178.751 176.117 0.203 0.000 1.087 391 I CA 0.541 61.986 61.300 0.241 0.000 1.393 391 I CB -0.262 37.876 38.000 0.230 0.000 1.093 391 I HN 0.149 nan 8.210 nan 0.000 0.421 392 R N 1.504 122.173 120.500 0.282 0.000 2.103 392 R HA -0.220 4.121 4.340 0.003 0.000 0.242 392 R C 1.739 178.103 176.300 0.107 0.000 1.142 392 R CA 2.038 58.297 56.100 0.265 0.000 0.960 392 R CB -0.434 30.115 30.300 0.415 0.000 0.858 392 R HN 0.343 nan 8.270 nan 0.000 0.439 393 N N -0.142 118.640 118.700 0.137 0.000 2.396 393 N HA -0.066 4.676 4.740 0.003 0.000 0.180 393 N C 1.547 177.139 175.510 0.137 0.000 1.028 393 N CA 0.861 53.987 53.050 0.128 0.000 0.893 393 N CB -0.058 38.506 38.487 0.129 0.000 0.967 393 N HN 0.217 nan 8.380 nan 0.000 0.440 394 M N -0.144 119.519 119.600 0.106 0.000 2.288 394 M HA 0.053 4.535 4.480 0.003 0.000 0.266 394 M C 1.864 178.191 176.300 0.045 0.000 1.072 394 M CA 0.429 55.784 55.300 0.092 0.000 1.132 394 M CB -0.625 32.012 32.600 0.062 0.000 1.386 394 M HN -0.118 nan 8.290 nan 0.000 0.432 395 V N 1.108 120.981 119.914 -0.069 0.000 2.287 395 V HA -0.284 3.838 4.120 0.003 0.000 0.248 395 V C 2.190 178.161 176.094 -0.205 0.000 1.053 395 V CA 2.058 64.211 62.300 -0.245 0.000 1.027 395 V CB -0.940 30.494 31.823 -0.650 0.000 0.646 395 V HN 0.455 nan 8.190 nan 0.000 0.447 396 N N -0.252 118.361 118.700 -0.145 0.000 2.188 396 N HA -0.185 4.557 4.740 0.003 0.000 0.184 396 N C 1.636 177.041 175.510 -0.176 0.000 1.018 396 N CA 1.401 54.369 53.050 -0.138 0.000 0.858 396 N CB -0.362 38.081 38.487 -0.074 0.000 0.989 396 N HN 0.438 nan 8.380 nan 0.000 0.426 397 F N 1.607 121.424 119.950 -0.223 0.000 2.063 397 F HA -0.200 4.329 4.527 0.003 0.000 0.298 397 F C 2.533 178.220 175.800 -0.187 0.000 1.109 397 F CA 1.782 59.641 58.000 -0.236 0.000 1.212 397 F CB -0.393 38.604 39.000 -0.005 0.000 0.973 397 F HN 0.011 nan 8.300 nan 0.000 0.480 398 R N 0.404 120.991 120.500 0.145 0.000 2.091 398 R HA -0.214 4.128 4.340 0.003 0.000 0.238 398 R C 2.035 178.269 176.300 -0.109 0.000 1.136 398 R CA 2.163 58.283 56.100 0.034 0.000 0.959 398 R CB -0.574 29.726 30.300 -0.001 0.000 0.856 398 R HN 0.498 nan 8.270 nan 0.000 0.437 399 N N -0.681 117.928 118.700 -0.152 0.000 2.084 399 N HA -0.160 4.582 4.740 0.003 0.000 0.190 399 N C 1.704 177.101 175.510 -0.188 0.000 1.030 399 N CA 1.440 54.396 53.050 -0.157 0.000 0.849 399 N CB -0.017 38.375 38.487 -0.158 0.000 1.012 399 N HN 0.003 nan 8.380 nan 0.000 0.423 400 V N 1.080 120.821 119.914 -0.289 0.000 2.490 400 V HA -0.128 3.994 4.120 0.003 0.000 0.250 400 V C 2.006 177.939 176.094 -0.268 0.000 1.061 400 V CA 1.403 63.515 62.300 -0.312 0.000 1.064 400 V CB -0.273 31.236 31.823 -0.523 0.000 0.670 400 V HN 0.373 nan 8.190 nan 0.000 0.461 401 V N -2.533 117.194 119.914 -0.312 0.000 3.647 401 V HA 0.247 4.369 4.120 0.003 0.000 0.279 401 V C 0.696 176.726 176.094 -0.107 0.000 1.314 401 V CA -0.202 61.958 62.300 -0.233 0.000 1.125 401 V CB -0.307 31.324 31.823 -0.319 0.000 0.907 401 V HN 0.435 nan 8.190 nan 0.000 0.434 402 D N 1.939 122.280 120.400 -0.098 0.000 2.658 402 D HA 0.305 4.947 4.640 0.003 0.000 0.230 402 D C 1.529 177.809 176.300 -0.034 0.000 1.118 402 D CA 2.090 56.056 54.000 -0.057 0.000 0.848 402 D CB 0.313 41.077 40.800 -0.061 0.000 1.160 402 D HN 0.703 nan 8.370 nan 0.000 0.497 403 G N 3.053 111.844 108.800 -0.015 0.000 2.205 403 G HA2 -0.259 3.703 3.960 0.003 0.000 0.261 403 G HA3 -0.259 3.703 3.960 0.003 0.000 0.261 403 G C 0.214 175.121 174.900 0.011 0.000 0.980 403 G CA 0.174 45.272 45.100 -0.003 0.000 0.632 403 G HN 0.584 nan 8.290 nan 0.000 0.533 404 Q N 1.284 121.092 119.800 0.015 0.000 2.259 404 Q HA 0.414 4.755 4.340 0.003 0.000 0.249 404 Q C -2.161 173.884 176.000 0.074 0.000 0.914 404 Q CA -1.578 54.247 55.803 0.036 0.000 0.904 404 Q CB 1.630 30.383 28.738 0.026 0.000 1.213 404 Q HN 0.369 nan 8.270 nan 0.000 0.428 405 P HA 0.062 nan 4.420 nan 0.000 0.275 405 P C -0.548 176.875 177.300 0.204 0.000 1.228 405 P CA -0.371 62.806 63.100 0.129 0.000 0.786 405 P CB 0.394 32.160 31.700 0.109 0.000 0.927 406 F N 3.418 123.395 119.950 0.045 0.000 2.533 406 F HA 0.250 4.779 4.527 0.003 0.000 0.378 406 F C 0.357 176.248 175.800 0.152 0.000 1.070 406 F CA 0.878 58.922 58.000 0.073 0.000 1.172 406 F CB -0.079 38.868 39.000 -0.088 0.000 1.085 406 F HN 0.384 nan 8.300 nan 0.000 0.552 407 T N 1.902 116.402 114.554 -0.090 0.000 2.812 407 T HA 0.328 4.680 4.350 0.003 0.000 0.294 407 T C -0.231 174.501 174.700 0.053 0.000 1.159 407 T CA -1.092 61.005 62.100 -0.005 0.000 1.008 407 T CB 1.487 70.408 68.868 0.089 0.000 1.289 407 T HN 0.512 nan 8.240 nan 0.000 0.514 408 N N 0.446 119.227 118.700 0.134 0.000 2.727 408 N HA -0.126 4.616 4.740 0.003 0.000 0.249 408 N C -0.529 175.158 175.510 0.295 0.000 1.048 408 N CA 0.605 53.787 53.050 0.220 0.000 0.714 408 N CB -0.867 37.766 38.487 0.243 0.000 0.959 408 N HN 0.756 nan 8.380 nan 0.000 0.544 409 W N 1.192 122.524 121.300 0.053 0.000 2.216 409 W HA 0.282 4.943 4.660 0.003 0.000 0.326 409 W C -0.435 176.214 176.519 0.216 0.000 1.319 409 W CA -0.154 57.245 57.345 0.089 0.000 1.213 409 W CB 0.197 29.661 29.460 0.006 0.000 1.171 409 W HN 0.219 nan 8.180 nan 0.000 0.557 410 Y N 5.747 125.679 120.300 -0.614 0.000 2.462 410 Y HA 0.390 4.942 4.550 0.003 0.000 0.346 410 Y C -1.270 174.205 175.900 -0.707 0.000 0.976 410 Y CA -0.772 57.094 58.100 -0.391 0.000 1.044 410 Y CB 1.335 39.730 38.460 -0.107 0.000 1.230 410 Y HN 0.529 nan 8.280 nan 0.000 0.455 411 D N 2.051 121.723 120.400 -1.215 0.000 2.661 411 D HA 0.202 4.844 4.640 0.003 0.000 0.228 411 D C -0.837 174.947 176.300 -0.860 0.000 1.183 411 D CA -0.858 52.615 54.000 -0.878 0.000 0.844 411 D CB 1.130 41.854 40.800 -0.127 0.000 1.555 411 D HN 0.462 nan 8.370 nan 0.000 0.453 412 N N 1.056 119.552 118.700 -0.340 0.000 2.314 412 N HA 0.153 4.895 4.740 0.003 0.000 0.200 412 N C 1.333 176.880 175.510 0.061 0.000 1.135 412 N CA 0.291 53.340 53.050 -0.002 0.000 0.835 412 N CB 0.305 38.964 38.487 0.286 0.000 0.989 412 N HN 1.000 nan 8.380 nan 0.000 0.478 413 G N -1.388 107.422 108.800 0.016 0.000 2.179 413 G HA2 -0.316 3.646 3.960 0.003 0.000 0.260 413 G HA3 -0.316 3.646 3.960 0.003 0.000 0.260 413 G C 0.312 175.237 174.900 0.041 0.000 0.977 413 G CA 0.727 45.863 45.100 0.060 0.000 0.641 413 G HN 0.707 nan 8.290 nan 0.000 0.533 414 S N -1.204 114.508 115.700 0.019 0.000 3.881 414 S HA 0.436 4.908 4.470 0.003 0.000 0.189 414 S C 0.694 175.221 174.600 -0.122 0.000 1.135 414 S CA 0.578 58.768 58.200 -0.017 0.000 1.435 414 S CB 0.171 63.457 63.200 0.144 0.000 1.506 414 S HN 0.195 nan 8.310 nan 0.000 0.814 415 N N 1.356 119.964 118.700 -0.155 0.000 2.238 415 N HA 0.273 5.015 4.740 0.003 0.000 0.235 415 N C -1.158 174.219 175.510 -0.222 0.000 1.209 415 N CA 0.058 52.977 53.050 -0.219 0.000 0.879 415 N CB 1.009 39.346 38.487 -0.250 0.000 1.136 415 N HN 0.473 nan 8.380 nan 0.000 0.517 416 Q N 1.507 121.216 119.800 -0.153 0.000 2.372 416 Q HA 0.445 4.787 4.340 0.003 0.000 0.259 416 Q C -0.307 175.619 176.000 -0.124 0.000 0.993 416 Q CA -0.537 55.189 55.803 -0.129 0.000 0.854 416 Q CB 2.278 31.088 28.738 0.119 0.000 1.231 416 Q HN 0.044 nan 8.270 nan 0.000 0.462 417 V N -1.228 118.541 119.914 -0.242 0.000 3.078 417 V HA 1.044 5.165 4.120 0.003 0.000 0.311 417 V C -1.219 174.665 176.094 -0.350 0.000 1.138 417 V CA -0.901 61.182 62.300 -0.361 0.000 1.007 417 V CB 1.935 33.507 31.823 -0.418 0.000 1.045 417 V HN 0.749 nan 8.190 nan 0.000 0.432 418 A N 2.534 125.067 122.820 -0.478 0.000 2.594 418 A HA 1.041 5.363 4.320 0.003 0.000 0.295 418 A C -1.174 176.182 177.584 -0.380 0.000 1.071 418 A CA -0.369 51.356 52.037 -0.519 0.000 0.685 418 A CB 1.812 20.481 19.000 -0.552 0.000 1.285 418 A HN 2.319 nan 8.150 nan 0.000 0.405 419 F N -0.944 118.668 119.950 -0.564 0.000 2.713 419 F HA 0.856 5.385 4.527 0.003 0.000 0.311 419 F C 0.038 175.697 175.800 -0.236 0.000 1.141 419 F CA -0.473 57.376 58.000 -0.252 0.000 0.939 419 F CB 1.003 39.975 39.000 -0.046 0.000 1.325 419 F HN 0.972 nan 8.300 nan 0.000 0.453 420 G N 0.521 109.506 108.800 0.308 0.000 2.511 420 G HA2 0.666 4.627 3.960 0.003 0.000 0.318 420 G HA3 0.666 4.627 3.960 0.003 0.000 0.318 420 G C -1.468 173.637 174.900 0.342 0.000 1.210 420 G CA -1.265 44.075 45.100 0.399 0.000 0.969 420 G HN 0.590 nan 8.290 nan 0.000 0.484 421 R N 0.747 121.411 120.500 0.273 0.000 2.312 421 R HA 0.471 4.813 4.340 0.003 0.000 0.310 421 R C 0.899 177.267 176.300 0.113 0.000 1.064 421 R CA 0.135 56.359 56.100 0.206 0.000 0.983 421 R CB 0.508 30.915 30.300 0.179 0.000 1.139 421 R HN 1.192 nan 8.270 nan 0.000 0.536 422 G N 3.786 112.653 108.800 0.111 0.000 2.614 422 G HA2 -0.440 3.522 3.960 0.003 0.000 0.303 422 G HA3 -0.440 3.522 3.960 0.003 0.000 0.303 422 G C 0.299 175.235 174.900 0.060 0.000 1.270 422 G CA 0.622 45.766 45.100 0.072 0.000 0.988 422 G HN 0.813 nan 8.290 nan 0.000 0.551 423 N N -0.064 118.658 118.700 0.037 0.000 2.321 423 N HA 0.333 5.075 4.740 0.003 0.000 0.242 423 N C 1.392 176.917 175.510 0.025 0.000 1.141 423 N CA -0.191 52.876 53.050 0.029 0.000 0.864 423 N CB 0.331 38.833 38.487 0.026 0.000 1.100 423 N HN 0.511 nan 8.380 nan 0.000 0.510 424 R N -0.312 120.194 120.500 0.010 0.000 2.344 424 R HA 0.257 4.598 4.340 0.003 0.000 0.209 424 R C 0.289 176.551 176.300 -0.063 0.000 0.886 424 R CA 0.249 56.336 56.100 -0.022 0.000 1.040 424 R CB 1.346 31.605 30.300 -0.068 0.000 1.114 424 R HN 0.236 nan 8.270 nan 0.000 0.547 425 G N 0.556 109.325 108.800 -0.051 0.000 2.698 425 G HA2 0.519 4.480 3.960 0.003 0.000 0.293 425 G HA3 0.519 4.480 3.960 0.003 0.000 0.293 425 G C -2.097 172.960 174.900 0.262 0.000 1.437 425 G CA -0.382 44.695 45.100 -0.038 0.000 0.852 425 G HN -0.004 nan 8.290 nan 0.000 0.499 426 F N 0.529 120.577 119.950 0.164 0.000 2.596 426 F HA 0.797 5.326 4.527 0.003 0.000 0.311 426 F C -1.179 174.544 175.800 -0.129 0.000 1.116 426 F CA -1.082 56.910 58.000 -0.014 0.000 0.957 426 F CB 2.030 40.976 39.000 -0.090 0.000 1.250 426 F HN 0.505 nan 8.300 nan 0.000 0.444 427 I N 5.374 125.337 120.570 -1.012 0.000 2.686 427 I HA 0.729 4.901 4.170 0.003 0.000 0.295 427 I C -1.796 173.569 176.117 -1.252 0.000 1.114 427 I CA -0.780 59.906 61.300 -1.023 0.000 1.038 427 I CB 2.030 39.426 38.000 -1.006 0.000 1.238 427 I HN 0.368 nan 8.210 nan 0.000 0.420 428 V N 7.004 126.261 119.914 -1.095 0.000 2.623 428 V HA 0.503 4.625 4.120 0.003 0.000 0.304 428 V C -1.143 174.431 176.094 -0.867 0.000 1.054 428 V CA -0.496 61.222 62.300 -0.971 0.000 0.882 428 V CB 1.796 33.007 31.823 -1.020 0.000 1.002 428 V HN 0.450 nan 8.190 nan 0.000 0.424 429 F N 2.744 122.388 119.950 -0.511 0.000 2.507 429 F HA 0.547 5.076 4.527 0.003 0.000 0.325 429 F C 0.218 175.757 175.800 -0.435 0.000 1.116 429 F CA -0.586 57.204 58.000 -0.350 0.000 0.930 429 F CB 1.944 40.763 39.000 -0.303 0.000 1.146 429 F HN 0.443 nan 8.300 nan 0.000 0.447 430 N N 2.248 120.863 118.700 -0.142 0.000 2.626 430 N HA 0.168 4.910 4.740 0.003 0.000 0.242 430 N C -0.521 174.903 175.510 -0.145 0.000 1.005 430 N CA -0.174 52.765 53.050 -0.185 0.000 0.905 430 N CB 0.362 38.771 38.487 -0.130 0.000 1.128 430 N HN 0.506 nan 8.380 nan 0.000 0.512 431 N N 1.860 120.442 118.700 -0.196 0.000 2.273 431 N HA 0.142 4.883 4.740 0.003 0.000 0.231 431 N C -1.007 174.347 175.510 -0.260 0.000 1.134 431 N CA -0.129 52.803 53.050 -0.198 0.000 0.856 431 N CB 0.282 38.642 38.487 -0.212 0.000 1.068 431 N HN 0.502 nan 8.380 nan 0.000 0.510 432 D N -0.555 119.608 120.400 -0.394 0.000 2.332 432 D HA 0.144 4.785 4.640 0.003 0.000 0.252 432 D C -0.125 175.893 176.300 -0.471 0.000 1.050 432 D CA -0.229 53.391 54.000 -0.632 0.000 0.970 432 D CB 0.998 40.955 40.800 -1.404 0.000 1.141 432 D HN 0.058 nan 8.370 nan 0.000 0.485 433 D N 0.847 121.075 120.400 -0.287 0.000 2.400 433 D HA 0.113 4.754 4.640 0.003 0.000 0.243 433 D C -0.062 176.407 176.300 0.282 0.000 1.184 433 D CA 0.101 54.139 54.000 0.062 0.000 0.853 433 D CB -0.190 40.731 40.800 0.202 0.000 0.944 433 D HN 0.317 nan 8.370 nan 0.000 0.501 434 W N -1.806 119.527 121.300 0.055 0.000 3.025 434 W HA 0.412 5.074 4.660 0.003 0.000 0.343 434 W C -0.595 175.975 176.519 0.084 0.000 1.246 434 W CA -1.072 56.309 57.345 0.059 0.000 1.178 434 W CB -0.119 29.373 29.460 0.053 0.000 1.463 434 W HN -0.440 nan 8.180 nan 0.000 0.578 435 T N 2.489 117.224 114.554 0.301 0.000 2.916 435 T HA 0.176 4.528 4.350 0.003 0.000 0.303 435 T C -1.076 173.764 174.700 0.234 0.000 1.025 435 T CA 0.210 62.430 62.100 0.199 0.000 1.142 435 T CB 0.127 69.096 68.868 0.168 0.000 0.947 435 T HN 0.367 nan 8.240 nan 0.000 0.544 436 F N 3.285 123.249 119.950 0.024 0.000 2.391 436 F HA 0.518 5.047 4.527 0.003 0.000 0.359 436 F C 0.153 175.970 175.800 0.028 0.000 1.122 436 F CA -0.433 57.582 58.000 0.024 0.000 1.120 436 F CB 0.772 39.744 39.000 -0.046 0.000 1.142 436 F HN 0.442 nan 8.300 nan 0.000 0.483 437 S N 7.861 123.220 115.700 -0.569 0.000 2.776 437 S HA 0.764 5.236 4.470 0.003 0.000 0.284 437 S C -2.005 172.254 174.600 -0.569 0.000 1.160 437 S CA -0.515 57.432 58.200 -0.422 0.000 1.051 437 S CB 0.749 63.936 63.200 -0.022 0.000 1.037 437 S HN 0.811 nan 8.310 nan 0.000 0.485 438 L N 3.736 124.511 121.223 -0.747 0.000 2.672 438 L HA 0.551 4.893 4.340 0.003 0.000 0.256 438 L C -0.694 176.020 176.870 -0.261 0.000 0.946 438 L CA 0.064 54.616 54.840 -0.481 0.000 0.889 438 L CB 2.045 43.651 42.059 -0.755 0.000 1.441 438 L HN 0.601 nan 8.230 nan 0.000 0.418 439 T N 4.794 119.339 114.554 -0.015 0.000 2.749 439 T HA 0.664 5.016 4.350 0.003 0.000 0.295 439 T C -0.317 174.404 174.700 0.035 0.000 0.936 439 T CA 0.010 62.152 62.100 0.069 0.000 1.060 439 T CB 0.059 68.987 68.868 0.100 0.000 0.904 439 T HN 0.394 nan 8.240 nan 0.000 0.500 440 L N 2.666 123.961 121.223 0.119 0.000 2.354 440 L HA 0.496 4.838 4.340 0.003 0.000 0.264 440 L C -0.033 176.829 176.870 -0.013 0.000 1.008 440 L CA -1.322 53.564 54.840 0.076 0.000 0.819 440 L CB 2.134 44.298 42.059 0.176 0.000 1.339 440 L HN 0.396 nan 8.230 nan 0.000 0.420 441 Q N 0.624 120.386 119.800 -0.062 0.000 2.281 441 Q HA 0.099 4.441 4.340 0.003 0.000 0.267 441 Q C 0.684 176.398 176.000 -0.477 0.000 1.053 441 Q CA 0.366 56.074 55.803 -0.158 0.000 0.905 441 Q CB 1.163 29.871 28.738 -0.050 0.000 1.195 441 Q HN 0.708 nan 8.270 nan 0.000 0.398 442 T N 0.273 114.454 114.554 -0.623 0.000 3.051 442 T HA 0.237 4.589 4.350 0.003 0.000 0.255 442 T C 1.342 175.732 174.700 -0.517 0.000 1.085 442 T CA 0.441 61.854 62.100 -1.145 0.000 1.109 442 T CB -0.088 68.306 68.868 -0.790 0.000 0.921 442 T HN 0.963 nan 8.240 nan 0.000 0.488 443 G N 1.399 110.049 108.800 -0.250 0.000 2.184 443 G HA2 -0.222 3.740 3.960 0.003 0.000 0.264 443 G HA3 -0.222 3.740 3.960 0.003 0.000 0.264 443 G C -0.037 174.821 174.900 -0.069 0.000 0.975 443 G CA 0.469 45.512 45.100 -0.096 0.000 0.642 443 G HN 0.648 nan 8.290 nan 0.000 0.536 444 L N 0.856 122.008 121.223 -0.119 0.000 2.379 444 L HA 0.505 4.847 4.340 0.003 0.000 0.269 444 L C -1.636 175.247 176.870 0.021 0.000 1.084 444 L CA -2.341 52.462 54.840 -0.061 0.000 0.802 444 L CB 0.990 42.917 42.059 -0.219 0.000 1.175 444 L HN -0.131 nan 8.230 nan 0.000 0.448 445 P HA 0.053 nan 4.420 nan 0.000 0.270 445 P C -0.745 176.659 177.300 0.172 0.000 1.223 445 P CA -0.316 62.851 63.100 0.113 0.000 0.785 445 P CB 0.497 32.263 31.700 0.109 0.000 0.923 446 A N 1.591 124.474 122.820 0.105 0.000 2.498 446 A HA 0.534 4.856 4.320 0.003 0.000 0.239 446 A C 0.768 178.416 177.584 0.108 0.000 1.068 446 A CA 1.123 53.225 52.037 0.108 0.000 0.766 446 A CB -0.866 18.168 19.000 0.056 0.000 1.003 446 A HN 0.760 nan 8.150 nan 0.000 0.497 447 G N -0.103 108.774 108.800 0.128 0.000 2.341 447 G HA2 0.452 4.413 3.960 0.003 0.000 0.293 447 G HA3 0.452 4.413 3.960 0.003 0.000 0.293 447 G C -0.770 174.130 174.900 0.001 0.000 1.298 447 G CA -0.197 44.897 45.100 -0.010 0.000 0.868 447 G HN 0.957 nan 8.290 nan 0.000 0.540 448 T N 0.690 115.137 114.554 -0.177 0.000 2.795 448 T HA 0.654 5.006 4.350 0.003 0.000 0.282 448 T C -1.260 173.226 174.700 -0.357 0.000 0.980 448 T CA 0.148 62.092 62.100 -0.260 0.000 1.012 448 T CB 0.905 69.623 68.868 -0.250 0.000 0.936 448 T HN 0.384 nan 8.240 nan 0.000 0.457 449 Y N 0.372 120.511 120.300 -0.269 0.000 2.425 449 Y HA 0.406 4.958 4.550 0.003 0.000 0.344 449 Y C 0.286 176.062 175.900 -0.207 0.000 0.969 449 Y CA -1.187 56.798 58.100 -0.191 0.000 1.052 449 Y CB 1.116 39.495 38.460 -0.135 0.000 1.215 449 Y HN 0.616 nan 8.280 nan 0.000 0.451 450 c N 2.263 120.841 118.600 -0.037 0.000 2.585 450 c HA 0.155 4.727 4.570 0.003 0.000 0.406 450 c C 0.399 174.461 174.090 -0.047 0.000 1.312 450 c CA -0.639 55.651 56.329 -0.063 0.000 1.924 450 c CB -0.514 41.952 42.510 -0.073 0.000 2.578 450 c HN 0.766 nan 8.230 nan 0.000 0.580 451 D N 1.743 122.111 120.400 -0.053 0.000 2.371 451 D HA 0.168 4.810 4.640 0.003 0.000 0.256 451 D C 0.930 177.182 176.300 -0.079 0.000 1.193 451 D CA -0.299 53.664 54.000 -0.060 0.000 0.881 451 D CB 0.953 41.714 40.800 -0.066 0.000 1.143 451 D HN 0.428 nan 8.370 nan 0.000 0.473 452 V N 2.395 122.263 119.914 -0.076 0.000 3.649 452 V HA 0.034 4.155 4.120 0.003 0.000 0.275 452 V C 1.600 177.651 176.094 -0.072 0.000 1.281 452 V CA 0.109 62.386 62.300 -0.039 0.000 1.143 452 V CB -0.566 31.285 31.823 0.047 0.000 0.892 452 V HN 0.473 nan 8.190 nan 0.000 0.441 453 I N 2.555 123.014 120.570 -0.184 0.000 2.235 453 I HA -0.071 4.101 4.170 0.003 0.000 0.241 453 I C 2.812 178.810 176.117 -0.199 0.000 1.085 453 I CA 2.072 63.192 61.300 -0.300 0.000 1.378 453 I CB -1.389 36.185 38.000 -0.709 0.000 1.076 453 I HN 0.594 nan 8.210 nan 0.000 0.415 454 S N -0.340 115.258 115.700 -0.170 0.000 2.489 454 S HA 0.266 4.737 4.470 0.003 0.000 0.228 454 S C 1.021 175.584 174.600 -0.060 0.000 0.995 454 S CA 0.438 58.574 58.200 -0.108 0.000 0.934 454 S CB -0.197 62.947 63.200 -0.094 0.000 0.771 454 S HN 0.486 nan 8.310 nan 0.000 0.522 455 G N -0.469 108.301 108.800 -0.049 0.000 2.561 455 G HA2 0.518 4.480 3.960 0.003 0.000 0.310 455 G HA3 0.518 4.480 3.960 0.003 0.000 0.310 455 G C -2.444 172.449 174.900 -0.011 0.000 1.292 455 G CA -0.682 44.404 45.100 -0.024 0.000 0.811 455 G HN 0.172 nan 8.290 nan 0.000 0.482 456 D N -0.175 120.223 120.400 -0.004 0.000 2.645 456 D HA 0.329 4.970 4.640 0.003 0.000 0.228 456 D C -0.902 175.393 176.300 -0.008 0.000 1.148 456 D CA -0.557 53.447 54.000 0.007 0.000 0.860 456 D CB 2.965 43.780 40.800 0.026 0.000 1.548 456 D HN 0.404 nan 8.370 nan 0.000 0.460 457 K N 1.996 122.390 120.400 -0.010 0.000 2.258 457 K HA 0.446 4.767 4.320 0.003 0.000 0.284 457 K C -0.936 175.659 176.600 -0.007 0.000 1.051 457 K CA -0.281 55.993 56.287 -0.021 0.000 0.923 457 K CB 0.549 33.030 32.500 -0.033 0.000 1.046 457 K HN 0.360 nan 8.250 nan 0.000 0.474 458 I N 3.703 124.267 120.570 -0.011 0.000 2.610 458 I HA 0.124 4.296 4.170 0.003 0.000 0.289 458 I C -0.611 175.500 176.117 -0.009 0.000 1.163 458 I CA -0.823 60.475 61.300 -0.004 0.000 1.044 458 I CB 1.662 39.664 38.000 0.003 0.000 1.251 458 I HN 0.809 nan 8.210 nan 0.000 0.424 459 N N 3.945 122.639 118.700 -0.009 0.000 2.754 459 N HA -0.176 4.565 4.740 0.003 0.000 0.248 459 N C 1.048 176.548 175.510 -0.016 0.000 1.093 459 N CA 1.424 54.468 53.050 -0.010 0.000 0.699 459 N CB -1.035 37.449 38.487 -0.006 0.000 1.016 459 N HN 1.245 nan 8.380 nan 0.000 0.552 460 G N -1.458 107.327 108.800 -0.024 0.000 2.166 460 G HA2 -0.367 3.594 3.960 0.003 0.000 0.260 460 G HA3 -0.367 3.594 3.960 0.003 0.000 0.260 460 G C 0.081 174.961 174.900 -0.033 0.000 0.986 460 G CA 0.752 45.832 45.100 -0.033 0.000 0.683 460 G HN 0.689 nan 8.290 nan 0.000 0.527 461 N N -1.410 117.272 118.700 -0.029 0.000 2.761 461 N HA 0.692 5.434 4.740 0.003 0.000 0.283 461 N C -0.493 174.997 175.510 -0.033 0.000 1.377 461 N CA 0.092 53.124 53.050 -0.029 0.000 0.791 461 N CB 1.633 40.110 38.487 -0.016 0.000 1.540 461 N HN 0.153 nan 8.380 nan 0.000 0.539 462 c N -0.326 118.254 118.600 -0.034 0.000 2.454 462 c HA 0.490 5.062 4.570 0.003 0.000 0.336 462 c C 1.753 175.830 174.090 -0.021 0.000 1.189 462 c CA -0.505 55.803 56.329 -0.035 0.000 1.877 462 c CB 1.090 43.569 42.510 -0.051 0.000 2.348 462 c HN 0.837 nan 8.230 nan 0.000 0.508 463 T N -1.574 112.970 114.554 -0.017 0.000 3.060 463 T HA 0.353 4.705 4.350 0.003 0.000 0.249 463 T C 0.743 175.434 174.700 -0.014 0.000 1.079 463 T CA 0.636 62.730 62.100 -0.010 0.000 1.013 463 T CB 0.121 68.987 68.868 -0.002 0.000 0.975 463 T HN 0.913 nan 8.240 nan 0.000 0.518 464 G N 0.897 109.683 108.800 -0.023 0.000 3.291 464 G HA2 0.655 4.617 3.960 0.003 0.000 0.173 464 G HA3 0.655 4.617 3.960 0.003 0.000 0.173 464 G C -0.838 174.045 174.900 -0.029 0.000 1.099 464 G CA -1.192 43.892 45.100 -0.028 0.000 0.794 464 G HN 0.381 nan 8.290 nan 0.000 0.651 465 I N 1.069 121.617 120.570 -0.036 0.000 2.634 465 I HA 0.209 4.381 4.170 0.003 0.000 0.284 465 I C 0.180 176.263 176.117 -0.056 0.000 1.124 465 I CA 0.369 61.650 61.300 -0.031 0.000 1.417 465 I CB 1.006 38.989 38.000 -0.027 0.000 1.396 465 I HN 0.142 nan 8.210 nan 0.000 0.571 466 K N 6.009 126.366 120.400 -0.071 0.000 2.207 466 K HA 0.605 4.926 4.320 0.003 0.000 0.255 466 K C -1.125 175.314 176.600 -0.268 0.000 0.941 466 K CA -0.775 55.396 56.287 -0.193 0.000 0.825 466 K CB 1.980 34.322 32.500 -0.263 0.000 1.119 466 K HN 0.311 nan 8.250 nan 0.000 0.430 467 I N 2.951 123.322 120.570 -0.331 0.000 2.474 467 I HA 0.270 4.441 4.170 0.003 0.000 0.294 467 I C -0.817 175.063 176.117 -0.395 0.000 1.005 467 I CA -0.828 60.290 61.300 -0.303 0.000 1.113 467 I CB 1.119 38.991 38.000 -0.213 0.000 1.289 467 I HN 0.542 nan 8.210 nan 0.000 0.436 468 Y N 4.573 124.828 120.300 -0.074 0.000 2.356 468 Y HA 0.427 4.978 4.550 0.003 0.000 0.334 468 Y C 0.186 176.064 175.900 -0.036 0.000 0.958 468 Y CA -0.806 57.283 58.100 -0.019 0.000 1.196 468 Y CB 1.653 40.089 38.460 -0.040 0.000 1.137 468 Y HN 0.174 nan 8.280 nan 0.000 0.485 469 V N 4.135 124.129 119.914 0.134 0.000 2.383 469 V HA 0.290 4.411 4.120 0.003 0.000 0.275 469 V C 0.292 176.438 176.094 0.088 0.000 1.036 469 V CA -0.668 61.675 62.300 0.072 0.000 0.889 469 V CB 1.073 32.944 31.823 0.079 0.000 0.985 469 V HN 0.884 nan 8.190 nan 0.000 0.459 470 S N 2.459 118.185 115.700 0.043 0.000 2.655 470 S HA 0.190 4.662 4.470 0.003 0.000 0.265 470 S C 0.806 175.422 174.600 0.027 0.000 1.240 470 S CA -0.369 57.852 58.200 0.035 0.000 0.986 470 S CB 0.834 64.042 63.200 0.014 0.000 0.985 470 S HN 0.651 nan 8.310 nan 0.000 0.562 471 D N 0.909 121.321 120.400 0.020 0.000 2.221 471 D HA -0.069 4.573 4.640 0.003 0.000 0.204 471 D C 1.031 177.337 176.300 0.010 0.000 0.982 471 D CA 1.568 55.578 54.000 0.016 0.000 0.857 471 D CB -0.280 40.527 40.800 0.011 0.000 0.934 471 D HN 0.796 nan 8.370 nan 0.000 0.475 472 D N -1.726 118.676 120.400 0.004 0.000 2.328 472 D HA 0.155 4.797 4.640 0.003 0.000 0.221 472 D C 1.456 177.747 176.300 -0.015 0.000 1.072 472 D CA 0.569 54.567 54.000 -0.002 0.000 0.850 472 D CB -0.140 40.659 40.800 -0.001 0.000 0.922 472 D HN 0.163 nan 8.370 nan 0.000 0.516 473 G N 0.130 108.918 108.800 -0.020 0.000 2.176 473 G HA2 -0.291 3.671 3.960 0.003 0.000 0.253 473 G HA3 -0.291 3.671 3.960 0.003 0.000 0.253 473 G C 0.138 174.982 174.900 -0.092 0.000 0.979 473 G CA 0.070 45.136 45.100 -0.056 0.000 0.641 473 G HN 0.447 nan 8.290 nan 0.000 0.530 474 K N 0.473 120.840 120.400 -0.054 0.000 2.118 474 K HA 0.742 5.063 4.320 0.003 0.000 0.267 474 K C 0.126 176.699 176.600 -0.044 0.000 0.991 474 K CA 0.256 56.513 56.287 -0.049 0.000 0.916 474 K CB 1.807 34.297 32.500 -0.018 0.000 1.041 474 K HN 0.713 nan 8.250 nan 0.000 0.455 475 A N 1.656 124.449 122.820 -0.045 0.000 2.572 475 A HA 0.314 4.636 4.320 0.003 0.000 0.295 475 A C -1.768 175.716 177.584 -0.167 0.000 1.072 475 A CA -0.727 51.227 52.037 -0.139 0.000 0.691 475 A CB 1.001 19.814 19.000 -0.311 0.000 1.291 475 A HN 0.854 nan 8.150 nan 0.000 0.404 476 H N 0.240 119.140 119.070 -0.282 0.000 2.580 476 H HA 0.666 5.223 4.556 0.003 0.000 0.322 476 H C -1.478 173.607 175.328 -0.405 0.000 1.082 476 H CA 0.156 56.081 56.048 -0.204 0.000 1.383 476 H CB 0.355 30.052 29.762 -0.109 0.000 1.450 476 H HN 0.413 nan 8.280 nan 0.000 0.505 477 F N 2.363 122.049 119.950 -0.440 0.000 2.520 477 F HA 0.392 4.921 4.527 0.003 0.000 0.322 477 F C -0.048 175.606 175.800 -0.243 0.000 1.103 477 F CA -0.742 57.166 58.000 -0.153 0.000 0.926 477 F CB 2.176 41.247 39.000 0.118 0.000 1.154 477 F HN 0.417 nan 8.300 nan 0.000 0.453 478 S N 4.162 119.953 115.700 0.152 0.000 2.789 478 S HA 0.701 5.173 4.470 0.003 0.000 0.286 478 S C -1.121 173.589 174.600 0.183 0.000 1.153 478 S CA -0.362 57.928 58.200 0.150 0.000 1.084 478 S CB 0.163 63.467 63.200 0.173 0.000 1.036 478 S HN 0.513 nan 8.310 nan 0.000 0.484 479 I N 3.403 124.110 120.570 0.228 0.000 2.439 479 I HA 0.331 4.503 4.170 0.003 0.000 0.283 479 I C 0.353 176.543 176.117 0.120 0.000 1.023 479 I CA -0.593 60.792 61.300 0.141 0.000 1.100 479 I CB 1.914 39.966 38.000 0.087 0.000 1.238 479 I HN 0.513 nan 8.210 nan 0.000 0.445 480 S N 4.467 120.217 115.700 0.083 0.000 2.572 480 S HA 0.059 4.531 4.470 0.003 0.000 0.279 480 S C 1.463 176.090 174.600 0.045 0.000 1.341 480 S CA -0.487 57.756 58.200 0.071 0.000 1.043 480 S CB 0.522 63.757 63.200 0.058 0.000 0.887 480 S HN 0.764 nan 8.310 nan 0.000 0.516 481 N N 2.568 121.291 118.700 0.039 0.000 2.512 481 N HA -0.104 4.637 4.740 0.003 0.000 0.183 481 N C 1.258 176.778 175.510 0.015 0.000 1.073 481 N CA 1.056 54.108 53.050 0.004 0.000 0.911 481 N CB -0.512 37.974 38.487 -0.002 0.000 0.964 481 N HN 0.569 nan 8.380 nan 0.000 0.447 482 S N -0.900 114.818 115.700 0.029 0.000 2.605 482 S HA 0.412 4.884 4.470 0.003 0.000 0.217 482 S C 0.812 175.424 174.600 0.020 0.000 0.958 482 S CA -0.485 57.730 58.200 0.025 0.000 0.919 482 S CB -0.225 62.993 63.200 0.030 0.000 0.780 482 S HN 0.474 nan 8.310 nan 0.000 0.507 483 A N 1.527 124.359 122.820 0.021 0.000 2.477 483 A HA 0.290 4.612 4.320 0.003 0.000 0.246 483 A C 1.142 178.736 177.584 0.017 0.000 1.078 483 A CA -0.123 51.923 52.037 0.016 0.000 0.770 483 A CB 0.041 19.049 19.000 0.014 0.000 1.011 483 A HN 0.582 nan 8.150 nan 0.000 0.494 484 E N 1.003 121.207 120.200 0.008 0.000 2.106 484 E HA -0.138 4.214 4.350 0.003 0.000 0.192 484 E C -0.510 176.109 176.600 0.031 0.000 0.984 484 E CA 1.123 57.528 56.400 0.009 0.000 0.806 484 E CB 0.153 29.847 29.700 -0.010 0.000 0.750 484 E HN 0.712 nan 8.360 nan 0.000 0.458 485 D N 0.911 121.321 120.400 0.017 0.000 2.464 485 D HA 0.137 4.778 4.640 0.003 0.000 0.243 485 D C -2.275 174.058 176.300 0.055 0.000 1.104 485 D CA -1.533 52.499 54.000 0.055 0.000 0.883 485 D CB 1.653 42.398 40.800 -0.092 0.000 1.050 485 D HN 0.146 nan 8.370 nan 0.000 0.524 486 P HA 0.180 nan 4.420 nan 0.000 0.214 486 P C -0.917 176.481 177.300 0.162 0.000 1.807 486 P CA -0.367 62.795 63.100 0.104 0.000 0.921 486 P CB -0.745 30.993 31.700 0.063 0.000 1.835 487 F N -1.087 118.748 119.950 -0.191 0.000 2.654 487 F HA 0.681 5.210 4.527 0.003 0.000 0.308 487 F C -1.638 173.951 175.800 -0.352 0.000 1.108 487 F CA -2.084 55.676 58.000 -0.400 0.000 0.957 487 F CB 0.961 39.588 39.000 -0.621 0.000 1.309 487 F HN -0.286 nan 8.300 nan 0.000 0.446 488 I N 2.255 122.567 120.570 -0.430 0.000 2.533 488 I HA 0.780 4.952 4.170 0.003 0.000 0.290 488 I C -0.864 175.031 176.117 -0.370 0.000 1.056 488 I CA -1.173 59.917 61.300 -0.349 0.000 1.057 488 I CB 2.002 39.947 38.000 -0.091 0.000 1.240 488 I HN 1.019 nan 8.210 nan 0.000 0.423 489 A N 7.513 130.171 122.820 -0.270 0.000 2.398 489 A HA 0.908 5.230 4.320 0.003 0.000 0.301 489 A C -0.889 176.705 177.584 0.016 0.000 1.041 489 A CA -0.503 51.415 52.037 -0.198 0.000 0.711 489 A CB 1.519 20.310 19.000 -0.347 0.000 1.240 489 A HN 0.734 nan 8.150 nan 0.000 0.420 490 I N -0.041 120.618 120.570 0.149 0.000 2.828 490 I HA 0.957 5.129 4.170 0.003 0.000 0.302 490 I C -0.644 175.583 176.117 0.185 0.000 1.101 490 I CA -0.926 60.430 61.300 0.093 0.000 1.031 490 I CB 2.441 40.435 38.000 -0.010 0.000 1.231 490 I HN 0.958 nan 8.210 nan 0.000 0.427 491 H N 2.674 121.848 119.070 0.174 0.000 2.960 491 H HA 0.721 5.279 4.556 0.003 0.000 0.323 491 H C 0.162 175.594 175.328 0.172 0.000 1.326 491 H CA -0.396 55.679 56.048 0.045 0.000 1.124 491 H CB 1.121 30.773 29.762 -0.183 0.000 1.853 491 H HN 0.644 nan 8.280 nan 0.000 0.536 492 A N -0.063 122.951 122.820 0.322 0.000 2.024 492 A HA -0.137 4.184 4.320 0.003 0.000 0.220 492 A C 1.297 179.010 177.584 0.214 0.000 1.164 492 A CA 1.765 53.955 52.037 0.254 0.000 0.643 492 A CB -0.733 18.340 19.000 0.121 0.000 0.806 492 A HN 0.772 nan 8.150 nan 0.000 0.451 493 E N -0.207 120.223 120.200 0.384 0.000 2.479 493 E HA 0.011 4.363 4.350 0.003 0.000 0.193 493 E C 1.310 177.976 176.600 0.111 0.000 1.049 493 E CA 0.524 57.063 56.400 0.232 0.000 0.870 493 E CB 0.108 29.938 29.700 0.217 0.000 0.944 493 E HN 0.707 nan 8.360 nan 0.000 0.492 494 S N 0.240 115.889 115.700 -0.085 0.000 2.539 494 S HA 0.102 4.574 4.470 0.003 0.000 0.221 494 S C 0.635 175.156 174.600 -0.131 0.000 0.987 494 S CA -0.427 57.661 58.200 -0.186 0.000 0.929 494 S CB 0.101 63.043 63.200 -0.431 0.000 0.832 494 S HN -0.036 nan 8.310 nan 0.000 0.492 495 K N 1.783 122.067 120.400 -0.194 0.000 2.368 495 K HA 0.322 4.644 4.320 0.003 0.000 0.282 495 K C -0.112 176.296 176.600 -0.320 0.000 1.035 495 K CA -0.402 55.565 56.287 -0.533 0.000 0.973 495 K CB 0.402 32.503 32.500 -0.665 0.000 0.957 495 K HN 0.339 nan 8.250 nan 0.000 0.474 496 L N 0.000 121.032 121.223 -0.318 0.000 2.949 496 L HA 0.000 4.342 4.340 0.003 0.000 0.249 496 L CA 0.000 54.724 54.840 -0.193 0.000 0.813 496 L CB 0.000 41.967 42.059 -0.154 0.000 0.961 496 L HN 0.000 nan 8.230 nan 0.000 0.502