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 3hsc_1_A DATA FIRST_RESID 3 DATA SEQUENCE KGPAVGIDLG TTYSCVGVFQ HGKVEIIAND QGNRTTPSYV AFTDTERLIG DATA SEQUENCE DAAKNQVAMN PTNTVFDAKR LIGRRFDDAV VQSDMKHWPF MVVNDAGRPK DATA SEQUENCE VQVEYKGETK SFYPEEVSSM VLTKMKEIAE AYLGKTVTNA VVTVPAYFND DATA SEQUENCE SQRQATKDAG TIAGLNVLRI INEPTAAAIA YGLDKKVGAE RNVLIFDLGG DATA SEQUENCE GTFDVSILTI EDGIFEVKST AGDTHLGGED FDNRMVNHFI AEFKRKHKKD DATA SEQUENCE ISENKRAVRR LRTACERAKR TLSSSTQASI EIDSLYEGID FYTSITRARF DATA SEQUENCE EELNADLFRG TLDPVEKALR DAKLDKSQIH DIVLVGGSTR IPKIQKLLQD DATA SEQUENCE FFNGKELNKS INPDEAVAYG AAVQAAILSG DK 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.600 176.600 0.001 0.000 0.988 3 K CA 0.000 56.288 56.287 0.002 0.000 0.838 3 K CB 0.000 32.502 32.500 0.003 0.000 1.064 4 G N -0.014 108.787 108.800 0.001 0.000 2.498 4 G HA2 0.716 4.675 3.960 -0.001 0.000 0.312 4 G HA3 0.716 4.675 3.960 -0.001 0.000 0.312 4 G C -2.826 172.075 174.900 0.003 0.000 1.230 4 G CA -1.962 43.139 45.100 0.001 0.000 0.968 4 G HN 0.402 nan 8.290 nan 0.000 0.481 5 P HA 0.427 nan 4.420 nan 0.000 0.274 5 P C -0.261 177.045 177.300 0.011 0.000 1.231 5 P CA -0.105 63.000 63.100 0.009 0.000 0.790 5 P CB 1.224 32.928 31.700 0.006 0.000 0.951 6 A N 2.035 124.863 122.820 0.013 0.000 2.310 6 A HA 0.582 4.901 4.320 -0.001 0.000 0.299 6 A C 0.036 177.623 177.584 0.007 0.000 1.147 6 A CA -0.377 51.663 52.037 0.005 0.000 0.818 6 A CB 0.229 19.228 19.000 -0.002 0.000 1.096 6 A HN 0.453 nan 8.150 nan 0.000 0.495 7 V N -0.395 119.518 119.914 -0.001 0.000 3.019 7 V HA 0.960 5.079 4.120 -0.001 0.000 0.317 7 V C 0.259 176.345 176.094 -0.014 0.000 1.094 7 V CA -0.210 62.086 62.300 -0.007 0.000 1.000 7 V CB 1.592 33.410 31.823 -0.009 0.000 1.060 7 V HN 1.314 nan 8.190 nan 0.000 0.443 8 G N 2.126 110.914 108.800 -0.019 0.000 2.417 8 G HA2 0.716 4.675 3.960 -0.001 0.000 0.320 8 G HA3 0.716 4.675 3.960 -0.001 0.000 0.320 8 G C -0.992 173.897 174.900 -0.018 0.000 1.204 8 G CA -0.678 44.410 45.100 -0.021 0.000 0.923 8 G HN 0.795 nan 8.290 nan 0.000 0.466 9 I N 1.946 122.506 120.570 -0.017 0.000 2.418 9 I HA 0.208 4.377 4.170 -0.001 0.000 0.287 9 I C -1.088 175.021 176.117 -0.013 0.000 1.008 9 I CA -0.856 60.437 61.300 -0.013 0.000 1.104 9 I CB 2.376 40.370 38.000 -0.011 0.000 1.264 9 I HN 0.361 nan 8.210 nan 0.000 0.438 10 D N 7.087 127.485 120.400 -0.004 0.000 2.347 10 D HA 0.203 4.842 4.640 -0.001 0.000 0.235 10 D C -0.866 175.436 176.300 0.003 0.000 1.149 10 D CA -0.338 53.659 54.000 -0.005 0.000 0.850 10 D CB 1.256 42.063 40.800 0.012 0.000 1.061 10 D HN 0.255 nan 8.370 nan 0.000 0.487 11 L N 5.162 126.378 121.223 -0.012 0.000 2.352 11 L HA 0.552 4.891 4.340 -0.001 0.000 0.272 11 L C 0.445 177.315 176.870 -0.000 0.000 1.109 11 L CA -0.274 54.566 54.840 -0.001 0.000 0.952 11 L CB 0.512 42.569 42.059 -0.003 0.000 1.314 11 L HN 0.422 nan 8.230 nan 0.000 0.427 12 G N 1.665 110.482 108.800 0.028 0.000 2.562 12 G HA2 0.321 4.280 3.960 -0.001 0.000 0.275 12 G HA3 0.321 4.280 3.960 -0.001 0.000 0.275 12 G C 0.578 175.513 174.900 0.058 0.000 1.196 12 G CA 0.088 45.214 45.100 0.044 0.000 0.908 12 G HN 0.530 nan 8.290 nan 0.000 0.524 13 T N -0.318 114.281 114.554 0.076 0.000 2.777 13 T HA -0.120 4.230 4.350 -0.001 0.000 0.266 13 T C 2.554 177.320 174.700 0.109 0.000 1.040 13 T CA 2.238 64.400 62.100 0.102 0.000 1.141 13 T CB -0.209 68.732 68.868 0.123 0.000 0.868 13 T HN 0.720 nan 8.240 nan 0.000 0.444 14 T N -2.186 112.437 114.554 0.114 0.000 3.026 14 T HA 0.260 4.609 4.350 -0.001 0.000 0.245 14 T C 0.046 174.642 174.700 -0.173 0.000 1.004 14 T CA -0.272 61.859 62.100 0.052 0.000 1.069 14 T CB 0.013 68.963 68.868 0.137 0.000 1.005 14 T HN 0.267 nan 8.240 nan 0.000 0.472 15 Y N 1.112 121.462 120.300 0.083 0.000 2.477 15 Y HA 0.709 5.259 4.550 -0.001 0.000 0.347 15 Y C -0.157 175.765 175.900 0.037 0.000 0.981 15 Y CA -0.981 57.152 58.100 0.055 0.000 1.033 15 Y CB 2.617 41.098 38.460 0.035 0.000 1.245 15 Y HN 0.057 nan 8.280 nan 0.000 0.455 16 S N 1.257 117.058 115.700 0.168 0.000 2.621 16 S HA 0.739 5.208 4.470 -0.001 0.000 0.302 16 S C -1.297 173.357 174.600 0.089 0.000 1.093 16 S CA -0.654 57.602 58.200 0.094 0.000 1.017 16 S CB 1.902 65.130 63.200 0.048 0.000 1.077 16 S HN 0.747 nan 8.310 nan 0.000 0.517 17 C N 1.783 121.113 119.300 0.050 0.000 3.082 17 C HA 0.818 5.277 4.460 -0.001 0.000 0.324 17 C C -1.083 173.911 174.990 0.006 0.000 1.210 17 C CA -0.308 58.727 59.018 0.030 0.000 1.366 17 C CB 0.804 28.564 27.740 0.034 0.000 1.756 17 C HN 0.749 nan 8.230 nan 0.000 0.485 18 V N 4.686 124.590 119.914 -0.016 0.000 2.709 18 V HA 0.977 5.096 4.120 -0.001 0.000 0.308 18 V C 0.091 176.146 176.094 -0.065 0.000 1.062 18 V CA 0.844 63.124 62.300 -0.033 0.000 0.901 18 V CB 1.769 33.572 31.823 -0.033 0.000 1.003 18 V HN 1.365 nan 8.190 nan 0.000 0.425 19 G N 3.365 112.126 108.800 -0.065 0.000 2.642 19 G HA2 0.706 4.665 3.960 -0.001 0.000 0.293 19 G HA3 0.706 4.665 3.960 -0.001 0.000 0.293 19 G C -1.826 173.022 174.900 -0.087 0.000 1.341 19 G CA -0.542 44.496 45.100 -0.104 0.000 0.916 19 G HN 1.204 nan 8.290 nan 0.000 0.474 20 V N 0.768 120.619 119.914 -0.106 0.000 2.733 20 V HA 0.695 4.814 4.120 -0.001 0.000 0.306 20 V C -1.630 174.442 176.094 -0.037 0.000 1.084 20 V CA -1.033 61.240 62.300 -0.045 0.000 0.905 20 V CB 1.612 33.417 31.823 -0.029 0.000 1.010 20 V HN 0.752 nan 8.190 nan 0.000 0.424 21 F N 6.090 125.961 119.950 -0.133 0.000 2.411 21 F HA 0.707 5.233 4.527 -0.002 0.000 0.350 21 F C -0.081 175.648 175.800 -0.119 0.000 1.114 21 F CA 0.406 58.324 58.000 -0.137 0.000 1.135 21 F CB 0.936 39.867 39.000 -0.115 0.000 1.120 21 F HN 0.645 nan 8.300 nan 0.000 0.495 22 Q N 4.630 124.018 119.800 -0.686 0.000 2.327 22 Q HA 0.210 4.549 4.340 -0.001 0.000 0.265 22 Q C -0.942 174.683 176.000 -0.624 0.000 0.993 22 Q CA -0.787 54.670 55.803 -0.576 0.000 0.885 22 Q CB 1.203 29.699 28.738 -0.403 0.000 1.379 22 Q HN 0.944 nan 8.270 nan 0.000 0.408 23 H N 1.747 120.608 119.070 -0.348 0.000 2.770 23 H HA -0.241 4.314 4.556 -0.001 0.000 0.309 23 H C 0.826 175.955 175.328 -0.332 0.000 1.206 23 H CA 0.949 56.849 56.048 -0.247 0.000 1.147 23 H CB -1.262 28.404 29.762 -0.160 0.000 1.422 23 H HN 1.100 nan 8.280 nan 0.000 0.420 24 G N -0.316 108.196 108.800 -0.480 0.000 2.175 24 G HA2 -0.370 3.589 3.960 -0.001 0.000 0.265 24 G HA3 -0.370 3.589 3.960 -0.001 0.000 0.265 24 G C 0.159 174.827 174.900 -0.386 0.000 0.979 24 G CA 0.967 45.888 45.100 -0.297 0.000 0.663 24 G HN 0.558 nan 8.290 nan 0.000 0.533 25 K N -0.675 119.337 120.400 -0.647 0.000 2.375 25 K HA 0.672 4.991 4.320 -0.001 0.000 0.249 25 K C -0.238 176.085 176.600 -0.461 0.000 0.942 25 K CA -0.941 55.133 56.287 -0.355 0.000 0.806 25 K CB 3.013 35.405 32.500 -0.180 0.000 1.227 25 K HN 0.024 nan 8.250 nan 0.000 0.430 26 V N 1.796 121.515 119.914 -0.324 0.000 2.539 26 V HA 0.272 4.391 4.120 -0.001 0.000 0.292 26 V C -0.488 175.413 176.094 -0.322 0.000 1.045 26 V CA -0.449 61.609 62.300 -0.403 0.000 0.945 26 V CB 1.475 32.737 31.823 -0.935 0.000 0.993 26 V HN 0.715 nan 8.190 nan 0.000 0.464 27 E N 3.564 123.608 120.200 -0.259 0.000 2.185 27 E HA 0.441 4.790 4.350 -0.001 0.000 0.261 27 E C -1.128 175.327 176.600 -0.241 0.000 0.879 27 E CA -0.497 55.772 56.400 -0.218 0.000 0.756 27 E CB 1.064 30.646 29.700 -0.196 0.000 1.152 27 E HN 0.439 nan 8.360 nan 0.000 0.416 28 I N 6.056 126.512 120.570 -0.190 0.000 2.337 28 I HA 0.216 4.385 4.170 -0.001 0.000 0.291 28 I C 0.145 176.129 176.117 -0.222 0.000 1.046 28 I CA -0.379 60.830 61.300 -0.152 0.000 1.324 28 I CB 0.361 38.325 38.000 -0.059 0.000 1.409 28 I HN 0.604 nan 8.210 nan 0.000 0.494 29 I N 5.860 126.271 120.570 -0.264 0.000 2.396 29 I HA 0.262 4.431 4.170 -0.001 0.000 0.289 29 I C 0.918 176.937 176.117 -0.164 0.000 1.056 29 I CA -0.239 60.860 61.300 -0.335 0.000 1.365 29 I CB 0.893 38.675 38.000 -0.364 0.000 1.407 29 I HN 0.605 nan 8.210 nan 0.000 0.509 30 A N 5.844 128.587 122.820 -0.127 0.000 2.351 30 A HA 0.380 4.699 4.320 -0.001 0.000 0.257 30 A C 0.169 177.742 177.584 -0.020 0.000 1.087 30 A CA -0.579 51.429 52.037 -0.049 0.000 0.798 30 A CB 0.284 19.270 19.000 -0.024 0.000 1.033 30 A HN 0.849 nan 8.150 nan 0.000 0.488 31 N N 0.383 119.081 118.700 -0.004 0.000 2.443 31 N HA 0.088 4.827 4.740 -0.001 0.000 0.294 31 N C 0.288 175.806 175.510 0.014 0.000 1.289 31 N CA 0.086 53.141 53.050 0.007 0.000 0.966 31 N CB 0.010 38.502 38.487 0.008 0.000 1.122 31 N HN 0.572 nan 8.380 nan 0.000 0.569 32 D N -0.679 119.729 120.400 0.013 0.000 2.123 32 D HA -0.212 4.427 4.640 -0.001 0.000 0.196 32 D C 0.941 177.247 176.300 0.009 0.000 0.992 32 D CA 1.401 55.408 54.000 0.012 0.000 0.833 32 D CB -0.141 40.663 40.800 0.007 0.000 0.954 32 D HN 0.616 nan 8.370 nan 0.000 0.455 33 Q N -0.224 119.579 119.800 0.006 0.000 2.415 33 Q HA 0.164 4.503 4.340 -0.001 0.000 0.206 33 Q C 0.962 176.964 176.000 0.004 0.000 0.946 33 Q CA 0.330 56.135 55.803 0.004 0.000 0.951 33 Q CB 0.576 29.314 28.738 0.001 0.000 1.026 33 Q HN 0.436 nan 8.270 nan 0.000 0.510 34 G N 1.450 110.255 108.800 0.007 0.000 2.162 34 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.260 34 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.260 34 G C -0.104 174.796 174.900 -0.001 0.000 0.976 34 G CA -0.067 45.036 45.100 0.005 0.000 0.655 34 G HN 0.271 nan 8.290 nan 0.000 0.533 35 N N -0.214 118.487 118.700 0.001 0.000 2.518 35 N HA 0.410 5.149 4.740 -0.001 0.000 0.283 35 N C 1.263 176.770 175.510 -0.005 0.000 1.119 35 N CA -0.393 52.657 53.050 -0.001 0.000 0.983 35 N CB 0.882 39.377 38.487 0.014 0.000 1.139 35 N HN 0.297 nan 8.380 nan 0.000 0.465 36 R N -0.398 120.092 120.500 -0.016 0.000 2.313 36 R HA 0.027 4.366 4.340 -0.001 0.000 0.199 36 R C 0.329 176.625 176.300 -0.006 0.000 0.958 36 R CA 0.520 56.607 56.100 -0.022 0.000 1.047 36 R CB 0.103 30.385 30.300 -0.029 0.000 0.955 36 R HN 0.676 nan 8.270 nan 0.000 0.481 37 T N -3.074 111.490 114.554 0.017 0.000 2.900 37 T HA 0.386 4.735 4.350 -0.001 0.000 0.303 37 T C -0.449 174.348 174.700 0.162 0.000 1.142 37 T CA -0.836 61.310 62.100 0.076 0.000 1.007 37 T CB 2.414 71.312 68.868 0.050 0.000 1.156 37 T HN -0.038 nan 8.240 nan 0.000 0.490 38 T N 0.752 115.423 114.554 0.195 0.000 2.886 38 T HA 0.674 5.023 4.350 -0.001 0.000 0.292 38 T C -3.120 171.634 174.700 0.090 0.000 1.012 38 T CA -2.132 60.059 62.100 0.152 0.000 0.982 38 T CB 1.324 70.224 68.868 0.053 0.000 1.018 38 T HN 0.444 nan 8.240 nan 0.000 0.451 39 P HA 0.153 nan 4.420 nan 0.000 0.264 39 P C -0.202 177.063 177.300 -0.059 0.000 1.183 39 P CA -0.075 62.795 63.100 -0.383 0.000 0.763 39 P CB 0.345 31.744 31.700 -0.500 0.000 0.807 40 S N 2.175 117.884 115.700 0.016 0.000 3.811 40 S HA 0.177 4.646 4.470 -0.001 0.000 0.205 40 S C -0.430 174.228 174.600 0.096 0.000 1.445 40 S CA 0.102 58.331 58.200 0.048 0.000 1.097 40 S CB -1.205 62.004 63.200 0.015 0.000 1.350 40 S HN 0.308 nan 8.310 nan 0.000 0.471 41 Y N 0.171 120.393 120.300 -0.129 0.000 2.429 41 Y HA 0.614 5.164 4.550 -0.001 0.000 0.342 41 Y C 0.033 175.825 175.900 -0.181 0.000 1.004 41 Y CA -1.213 56.817 58.100 -0.116 0.000 1.075 41 Y CB 1.467 39.863 38.460 -0.106 0.000 1.214 41 Y HN 0.008 nan 8.280 nan 0.000 0.455 42 V N 2.251 122.073 119.914 -0.154 0.000 2.760 42 V HA 0.902 5.021 4.120 -0.001 0.000 0.309 42 V C -0.727 175.082 176.094 -0.475 0.000 1.077 42 V CA -0.978 61.103 62.300 -0.365 0.000 0.910 42 V CB 1.641 33.175 31.823 -0.482 0.000 1.008 42 V HN 0.861 nan 8.190 nan 0.000 0.424 43 A N 3.774 126.243 122.820 -0.586 0.000 2.435 43 A HA 0.981 5.300 4.320 -0.001 0.000 0.304 43 A C -1.519 175.653 177.584 -0.686 0.000 1.064 43 A CA -0.424 51.336 52.037 -0.461 0.000 0.727 43 A CB 1.405 20.324 19.000 -0.134 0.000 1.284 43 A HN 0.628 nan 8.150 nan 0.000 0.415 44 F N 1.023 120.984 119.950 0.019 0.000 2.493 44 F HA 0.614 5.140 4.527 -0.002 0.000 0.329 44 F C 0.914 176.826 175.800 0.186 0.000 1.126 44 F CA -0.187 57.881 58.000 0.113 0.000 0.937 44 F CB 2.564 41.630 39.000 0.109 0.000 1.146 44 F HN 0.723 nan 8.300 nan 0.000 0.442 45 T N -2.644 112.136 114.554 0.377 0.000 2.807 45 T HA 0.314 4.663 4.350 -0.001 0.000 0.277 45 T C 0.592 175.387 174.700 0.158 0.000 1.006 45 T CA -0.725 61.508 62.100 0.222 0.000 1.006 45 T CB 1.379 70.328 68.868 0.134 0.000 1.274 45 T HN 0.365 nan 8.240 nan 0.000 0.569 46 D N 0.881 121.321 120.400 0.067 0.000 2.178 46 D HA -0.045 4.594 4.640 -0.001 0.000 0.201 46 D C 2.021 178.281 176.300 -0.065 0.000 0.980 46 D CA 2.126 56.119 54.000 -0.012 0.000 0.842 46 D CB -0.346 40.453 40.800 -0.001 0.000 0.948 46 D HN 0.830 nan 8.370 nan 0.000 0.472 47 T N -2.745 111.808 114.554 -0.002 0.000 2.971 47 T HA 0.140 4.490 4.350 -0.001 0.000 0.252 47 T C 0.704 175.450 174.700 0.077 0.000 1.022 47 T CA -0.281 61.819 62.100 -0.000 0.000 0.980 47 T CB 0.876 69.754 68.868 0.017 0.000 1.044 47 T HN 0.362 nan 8.240 nan 0.000 0.501 48 E N 0.160 120.476 120.200 0.193 0.000 2.449 48 E HA 0.484 4.833 4.350 -0.001 0.000 0.278 48 E C -1.523 175.298 176.600 0.368 0.000 1.059 48 E CA -1.315 55.268 56.400 0.304 0.000 0.854 48 E CB 1.351 31.134 29.700 0.138 0.000 1.465 48 E HN 0.084 nan 8.360 nan 0.000 0.462 49 R N 1.023 121.618 120.500 0.158 0.000 2.393 49 R HA 0.432 4.771 4.340 -0.001 0.000 0.315 49 R C -1.489 174.723 176.300 -0.148 0.000 0.952 49 R CA -0.667 55.366 56.100 -0.113 0.000 0.842 49 R CB 0.839 31.014 30.300 -0.209 0.000 1.163 49 R HN 0.356 nan 8.270 nan 0.000 0.450 50 L N 6.037 127.127 121.223 -0.221 0.000 2.317 50 L HA 0.555 4.894 4.340 -0.001 0.000 0.281 50 L C -0.412 176.334 176.870 -0.206 0.000 1.024 50 L CA -0.525 54.221 54.840 -0.156 0.000 0.810 50 L CB 1.676 43.673 42.059 -0.103 0.000 1.240 50 L HN 0.610 nan 8.230 nan 0.000 0.427 51 I N 2.040 122.527 120.570 -0.139 0.000 2.533 51 I HA 0.708 4.877 4.170 -0.001 0.000 0.290 51 I C 0.655 176.729 176.117 -0.072 0.000 1.056 51 I CA -0.324 60.900 61.300 -0.127 0.000 1.057 51 I CB 1.789 39.712 38.000 -0.128 0.000 1.240 51 I HN 0.724 nan 8.210 nan 0.000 0.423 52 G N 4.781 113.552 108.800 -0.048 0.000 2.520 52 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.248 52 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.248 52 G C 0.404 175.265 174.900 -0.065 0.000 1.161 52 G CA 0.284 45.361 45.100 -0.039 0.000 0.946 52 G HN 0.542 nan 8.290 nan 0.000 0.565 53 D N 0.924 121.291 120.400 -0.055 0.000 2.097 53 D HA 0.001 4.640 4.640 -0.001 0.000 0.195 53 D C 2.841 179.100 176.300 -0.068 0.000 0.989 53 D CA 2.192 56.152 54.000 -0.066 0.000 0.827 53 D CB -0.681 40.100 40.800 -0.031 0.000 0.966 53 D HN 0.825 nan 8.370 nan 0.000 0.456 54 A N 1.060 123.851 122.820 -0.049 0.000 2.024 54 A HA -0.093 4.226 4.320 -0.001 0.000 0.220 54 A C 2.275 179.831 177.584 -0.046 0.000 1.164 54 A CA 2.155 54.167 52.037 -0.041 0.000 0.643 54 A CB -0.419 18.561 19.000 -0.035 0.000 0.806 54 A HN 0.267 nan 8.150 nan 0.000 0.451 55 A N -0.548 122.239 122.820 -0.054 0.000 1.874 55 A HA -0.016 4.303 4.320 -0.001 0.000 0.214 55 A C 2.094 179.664 177.584 -0.024 0.000 1.189 55 A CA 1.633 53.652 52.037 -0.029 0.000 0.615 55 A CB -0.348 18.647 19.000 -0.009 0.000 0.830 55 A HN 0.478 nan 8.150 nan 0.000 0.443 56 K N -0.061 120.246 120.400 -0.155 0.000 2.211 56 K HA -0.085 4.234 4.320 -0.001 0.000 0.203 56 K C 0.624 177.120 176.600 -0.173 0.000 1.050 56 K CA 1.109 57.188 56.287 -0.348 0.000 0.945 56 K CB -0.107 32.001 32.500 -0.653 0.000 0.732 56 K HN 0.333 nan 8.250 nan 0.000 0.451 57 N N 1.479 120.115 118.700 -0.106 0.000 2.567 57 N HA -0.105 4.634 4.740 -0.001 0.000 0.195 57 N C 0.040 175.535 175.510 -0.025 0.000 1.242 57 N CA 0.695 53.710 53.050 -0.058 0.000 0.884 57 N CB 0.506 38.968 38.487 -0.042 0.000 1.007 57 N HN 0.450 nan 8.380 nan 0.000 0.450 58 Q N -3.107 116.687 119.800 -0.010 0.000 1.932 58 Q HA 0.187 4.526 4.340 -0.001 0.000 0.191 58 Q C 0.758 176.790 176.000 0.053 0.000 0.777 58 Q CA -0.174 55.642 55.803 0.021 0.000 0.953 58 Q CB -0.564 28.189 28.738 0.024 0.000 1.231 58 Q HN -0.080 nan 8.270 nan 0.000 0.418 59 V N 0.686 120.636 119.914 0.061 0.000 2.392 59 V HA -0.158 3.961 4.120 -0.001 0.000 0.249 59 V C 2.005 178.169 176.094 0.116 0.000 1.059 59 V CA 2.427 64.801 62.300 0.123 0.000 1.051 59 V CB -0.371 31.542 31.823 0.150 0.000 0.658 59 V HN 0.597 nan 8.190 nan 0.000 0.455 60 A N -1.054 121.813 122.820 0.078 0.000 2.121 60 A HA -0.085 4.234 4.320 -0.001 0.000 0.218 60 A C 2.165 179.794 177.584 0.075 0.000 1.154 60 A CA 1.928 54.009 52.037 0.075 0.000 0.679 60 A CB -0.396 18.635 19.000 0.052 0.000 0.795 60 A HN 0.635 nan 8.150 nan 0.000 0.458 61 M N -1.910 117.734 119.600 0.072 0.000 2.545 61 M HA 0.156 4.635 4.480 -0.001 0.000 0.264 61 M C 0.211 176.561 176.300 0.083 0.000 1.155 61 M CA 0.714 56.054 55.300 0.068 0.000 1.162 61 M CB 0.579 33.211 32.600 0.054 0.000 1.330 61 M HN 0.311 nan 8.290 nan 0.000 0.479 62 N N 0.628 119.389 118.700 0.101 0.000 2.757 62 N HA 0.254 4.993 4.740 -0.001 0.000 0.296 62 N C -2.213 173.393 175.510 0.160 0.000 1.874 62 N CA -1.895 51.228 53.050 0.121 0.000 0.885 62 N CB 0.741 39.295 38.487 0.112 0.000 1.242 62 N HN 0.122 nan 8.380 nan 0.000 0.488 63 P HA -0.100 nan 4.420 nan 0.000 0.217 63 P C 0.969 178.426 177.300 0.262 0.000 1.151 63 P CA 1.371 64.606 63.100 0.225 0.000 0.828 63 P CB 0.053 31.868 31.700 0.191 0.000 0.788 64 T N -4.422 110.259 114.554 0.211 0.000 3.088 64 T HA 0.083 4.432 4.350 -0.001 0.000 0.259 64 T C 1.314 176.159 174.700 0.241 0.000 1.122 64 T CA 0.523 62.756 62.100 0.222 0.000 1.095 64 T CB -0.693 68.271 68.868 0.161 0.000 0.930 64 T HN 0.004 nan 8.240 nan 0.000 0.508 65 N N 0.920 119.756 118.700 0.227 0.000 2.200 65 N HA 0.139 4.878 4.740 -0.001 0.000 0.224 65 N C -0.662 174.988 175.510 0.234 0.000 1.179 65 N CA 0.020 53.223 53.050 0.255 0.000 0.877 65 N CB 1.209 39.851 38.487 0.260 0.000 1.072 65 N HN 0.316 nan 8.380 nan 0.000 0.519 66 T N 1.228 115.899 114.554 0.194 0.000 2.788 66 T HA 0.370 4.719 4.350 -0.001 0.000 0.296 66 T C 0.181 174.902 174.700 0.036 0.000 1.009 66 T CA -0.344 61.835 62.100 0.130 0.000 0.949 66 T CB 1.965 70.970 68.868 0.229 0.000 0.946 66 T HN -0.261 nan 8.240 nan 0.000 0.453 67 V N 5.793 125.554 119.914 -0.256 0.000 2.481 67 V HA 0.781 4.901 4.120 -0.001 0.000 0.286 67 V C -0.284 175.424 176.094 -0.643 0.000 1.042 67 V CA -0.684 61.146 62.300 -0.782 0.000 0.928 67 V CB 0.428 31.790 31.823 -0.769 0.000 0.986 67 V HN 0.862 nan 8.190 nan 0.000 0.462 68 F N 0.232 119.673 119.950 -0.849 0.000 2.745 68 F HA 0.723 5.249 4.527 -0.001 0.000 0.316 68 F C -0.046 175.492 175.800 -0.437 0.000 1.155 68 F CA -1.316 56.231 58.000 -0.754 0.000 0.937 68 F CB 1.100 39.379 39.000 -1.201 0.000 1.361 68 F HN 0.404 nan 8.300 nan 0.000 0.472 69 D N -0.200 120.190 120.400 -0.016 0.000 2.945 69 D HA -0.187 4.452 4.640 -0.001 0.000 0.225 69 D C 1.251 177.488 176.300 -0.105 0.000 1.158 69 D CA 1.063 55.103 54.000 0.067 0.000 0.805 69 D CB -1.208 39.786 40.800 0.323 0.000 1.098 69 D HN 0.942 nan 8.370 nan 0.000 0.426 70 A N 0.003 122.711 122.820 -0.187 0.000 2.070 70 A HA -0.183 4.137 4.320 -0.001 0.000 0.220 70 A C 2.037 179.616 177.584 -0.008 0.000 1.159 70 A CA 1.939 53.877 52.037 -0.164 0.000 0.656 70 A CB -0.217 18.679 19.000 -0.174 0.000 0.800 70 A HN 0.308 nan 8.150 nan 0.000 0.453 71 K N -0.219 120.218 120.400 0.062 0.000 2.283 71 K HA -0.063 4.256 4.320 -0.001 0.000 0.202 71 K C 1.942 178.679 176.600 0.229 0.000 1.048 71 K CA 0.931 57.317 56.287 0.164 0.000 0.948 71 K CB -0.099 32.500 32.500 0.166 0.000 0.742 71 K HN 0.463 nan 8.250 nan 0.000 0.458 72 R N -0.275 120.355 120.500 0.216 0.000 2.236 72 R HA 0.017 4.356 4.340 -0.001 0.000 0.208 72 R C 1.415 177.858 176.300 0.239 0.000 1.036 72 R CA 0.351 56.621 56.100 0.283 0.000 1.001 72 R CB 0.168 30.732 30.300 0.439 0.000 0.896 72 R HN 0.155 nan 8.270 nan 0.000 0.464 73 L N 0.366 121.680 121.223 0.153 0.000 2.388 73 L HA 0.197 4.536 4.340 -0.001 0.000 0.209 73 L C 1.220 178.126 176.870 0.061 0.000 1.061 73 L CA 0.164 55.073 54.840 0.115 0.000 0.834 73 L CB -0.515 41.578 42.059 0.057 0.000 1.029 73 L HN 0.104 nan 8.230 nan 0.000 0.473 74 I N 1.242 121.838 120.570 0.042 0.000 2.996 74 I HA -0.074 4.095 4.170 -0.001 0.000 0.310 74 I C 1.368 177.439 176.117 -0.076 0.000 1.225 74 I CA 1.301 62.606 61.300 0.008 0.000 1.442 74 I CB 0.358 38.385 38.000 0.044 0.000 1.334 74 I HN 0.604 nan 8.210 nan 0.000 0.550 75 G N 5.650 114.415 108.800 -0.059 0.000 2.233 75 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.270 75 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.270 75 G C 0.302 175.151 174.900 -0.085 0.000 1.011 75 G CA 0.632 45.675 45.100 -0.095 0.000 0.762 75 G HN 0.762 nan 8.290 nan 0.000 0.511 76 R N -0.762 119.719 120.500 -0.032 0.000 2.854 76 R HA 0.682 5.021 4.340 -0.001 0.000 0.271 76 R C 0.365 176.693 176.300 0.047 0.000 0.996 76 R CA -1.072 55.025 56.100 -0.005 0.000 0.961 76 R CB 1.022 31.326 30.300 0.007 0.000 1.182 76 R HN 0.241 nan 8.270 nan 0.000 0.479 77 R N 1.630 122.162 120.500 0.054 0.000 2.500 77 R HA 0.152 4.492 4.340 -0.001 0.000 0.277 77 R C 0.653 177.036 176.300 0.139 0.000 1.026 77 R CA -0.336 55.825 56.100 0.101 0.000 1.058 77 R CB 0.620 30.968 30.300 0.080 0.000 1.078 77 R HN 0.565 nan 8.270 nan 0.000 0.509 78 F N 2.335 122.318 119.950 0.055 0.000 2.171 78 F HA -0.189 4.337 4.527 -0.002 0.000 0.300 78 F C 1.765 177.592 175.800 0.046 0.000 1.090 78 F CA 1.904 59.941 58.000 0.062 0.000 1.293 78 F CB 0.114 39.149 39.000 0.058 0.000 1.013 78 F HN 0.625 nan 8.300 nan 0.000 0.486 79 D N -0.826 119.715 120.400 0.235 0.000 2.392 79 D HA -0.166 4.473 4.640 -0.001 0.000 0.228 79 D C 0.213 176.527 176.300 0.022 0.000 1.003 79 D CA 0.316 54.395 54.000 0.131 0.000 0.917 79 D CB -0.962 39.916 40.800 0.131 0.000 0.890 79 D HN 0.323 nan 8.370 nan 0.000 0.532 80 D N 0.700 121.098 120.400 -0.004 0.000 2.458 80 D HA 0.107 4.746 4.640 -0.001 0.000 0.243 80 D C 1.165 177.432 176.300 -0.055 0.000 1.146 80 D CA 0.053 54.042 54.000 -0.018 0.000 0.877 80 D CB 1.621 42.418 40.800 -0.005 0.000 1.176 80 D HN 0.065 nan 8.370 nan 0.000 0.461 81 A N 3.919 126.717 122.820 -0.038 0.000 1.940 81 A HA -0.158 4.161 4.320 -0.001 0.000 0.219 81 A C 2.313 179.859 177.584 -0.062 0.000 1.176 81 A CA 1.187 53.193 52.037 -0.052 0.000 0.631 81 A CB -0.456 18.523 19.000 -0.034 0.000 0.814 81 A HN 0.560 nan 8.150 nan 0.000 0.446 82 V N -0.406 119.489 119.914 -0.031 0.000 2.255 82 V HA -0.278 3.841 4.120 -0.001 0.000 0.247 82 V C 2.573 178.645 176.094 -0.038 0.000 1.051 82 V CA 2.184 64.480 62.300 -0.006 0.000 1.018 82 V CB -0.981 30.867 31.823 0.042 0.000 0.641 82 V HN 0.385 nan 8.190 nan 0.000 0.445 83 V N -0.396 119.492 119.914 -0.044 0.000 2.287 83 V HA -0.289 3.830 4.120 -0.001 0.000 0.248 83 V C 2.637 178.608 176.094 -0.204 0.000 1.053 83 V CA 1.938 64.196 62.300 -0.070 0.000 1.027 83 V CB -0.754 30.998 31.823 -0.119 0.000 0.646 83 V HN 0.542 nan 8.190 nan 0.000 0.447 84 Q N -0.111 119.546 119.800 -0.238 0.000 2.096 84 Q HA -0.158 4.181 4.340 -0.001 0.000 0.204 84 Q C 2.509 178.369 176.000 -0.232 0.000 0.982 84 Q CA 2.101 57.755 55.803 -0.248 0.000 0.850 84 Q CB -0.625 28.005 28.738 -0.181 0.000 0.901 84 Q HN 0.668 nan 8.270 nan 0.000 0.422 85 S N 1.279 116.857 115.700 -0.203 0.000 2.345 85 S HA -0.111 4.358 4.470 -0.001 0.000 0.219 85 S C 1.503 175.911 174.600 -0.320 0.000 1.031 85 S CA 1.162 59.232 58.200 -0.217 0.000 0.984 85 S CB -0.226 62.882 63.200 -0.153 0.000 0.874 85 S HN 0.318 nan 8.310 nan 0.000 0.451 86 D N 2.369 122.550 120.400 -0.365 0.000 2.104 86 D HA -0.139 4.500 4.640 -0.001 0.000 0.194 86 D C 2.027 177.594 176.300 -1.222 0.000 0.994 86 D CA 1.363 54.947 54.000 -0.694 0.000 0.830 86 D CB -0.488 39.903 40.800 -0.683 0.000 0.959 86 D HN 0.545 nan 8.370 nan 0.000 0.452 87 M N -0.730 118.322 119.600 -0.913 0.000 2.435 87 M HA -0.038 4.441 4.480 -0.001 0.000 0.262 87 M C 1.316 177.355 176.300 -0.436 0.000 1.065 87 M CA 1.288 56.286 55.300 -0.502 0.000 1.076 87 M CB -0.157 32.443 32.600 0.000 0.000 1.403 87 M HN -0.248 nan 8.290 nan 0.000 0.454 88 K N 0.395 120.458 120.400 -0.562 0.000 2.442 88 K HA -0.049 4.270 4.320 -0.001 0.000 0.198 88 K C 0.873 177.023 176.600 -0.750 0.000 1.042 88 K CA 0.934 56.855 56.287 -0.609 0.000 0.958 88 K CB -0.232 31.842 32.500 -0.711 0.000 0.766 88 K HN 0.660 nan 8.250 nan 0.000 0.474 89 H N -2.322 116.526 119.070 -0.370 0.000 2.784 89 H HA 0.085 4.640 4.556 -0.002 0.000 0.273 89 H C -0.119 175.106 175.328 -0.172 0.000 1.112 89 H CA -0.304 55.589 56.048 -0.258 0.000 1.162 89 H CB 0.348 29.956 29.762 -0.258 0.000 1.586 89 H HN 0.009 nan 8.280 nan 0.000 0.548 90 W N 3.412 124.582 121.300 -0.217 0.000 2.417 90 W HA 0.257 4.916 4.660 -0.001 0.000 0.317 90 W C -1.490 174.744 176.519 -0.475 0.000 1.121 90 W CA -2.563 54.448 57.345 -0.557 0.000 1.208 90 W CB 0.920 29.619 29.460 -1.268 0.000 1.253 90 W HN 0.004 nan 8.180 nan 0.000 0.533 91 P HA -0.061 nan 4.420 nan 0.000 0.231 91 P C 0.142 177.477 177.300 0.057 0.000 1.168 91 P CA 0.698 63.837 63.100 0.065 0.000 0.779 91 P CB 0.148 31.992 31.700 0.240 0.000 0.844 92 F N -1.167 118.833 119.950 0.084 0.000 2.380 92 F HA 0.585 5.111 4.527 -0.001 0.000 0.321 92 F C 0.603 176.434 175.800 0.051 0.000 1.103 92 F CA -1.913 56.104 58.000 0.029 0.000 1.067 92 F CB 0.056 39.012 39.000 -0.073 0.000 1.265 92 F HN -0.375 nan 8.300 nan 0.000 0.517 93 M N 2.085 121.838 119.600 0.255 0.000 2.216 93 M HA 0.463 4.942 4.480 -0.001 0.000 0.356 93 M C -1.262 175.179 176.300 0.235 0.000 1.205 93 M CA -0.618 54.787 55.300 0.176 0.000 1.122 93 M CB 1.504 34.177 32.600 0.122 0.000 1.571 93 M HN 0.510 nan 8.290 nan 0.000 0.464 94 V N 5.276 125.326 119.914 0.226 0.000 2.378 94 V HA 0.456 4.575 4.120 -0.001 0.000 0.288 94 V C -0.299 175.997 176.094 0.336 0.000 1.016 94 V CA -0.773 61.700 62.300 0.289 0.000 0.840 94 V CB 1.486 33.513 31.823 0.340 0.000 0.994 94 V HN 0.704 nan 8.190 nan 0.000 0.431 95 V N 2.029 122.074 119.914 0.218 0.000 2.881 95 V HA 0.716 4.835 4.120 -0.001 0.000 0.316 95 V C -0.230 175.761 176.094 -0.173 0.000 1.070 95 V CA -0.835 61.489 62.300 0.041 0.000 0.976 95 V CB 2.108 33.901 31.823 -0.049 0.000 1.038 95 V HN 0.710 nan 8.190 nan 0.000 0.446 96 N N 1.947 120.269 118.700 -0.631 0.000 2.438 96 N HA 0.345 5.084 4.740 -0.001 0.000 0.282 96 N C -1.426 173.885 175.510 -0.332 0.000 1.037 96 N CA -0.087 52.462 53.050 -0.835 0.000 0.942 96 N CB 1.447 39.184 38.487 -1.251 0.000 1.136 96 N HN 0.971 nan 8.380 nan 0.000 0.481 97 D N 2.687 122.989 120.400 -0.163 0.000 2.358 97 D HA 0.359 4.998 4.640 -0.001 0.000 0.253 97 D C -0.309 175.997 176.300 0.011 0.000 1.288 97 D CA -0.186 53.775 54.000 -0.065 0.000 0.950 97 D CB 0.363 41.139 40.800 -0.040 0.000 1.197 97 D HN 0.675 nan 8.370 nan 0.000 0.550 98 A N 2.540 125.346 122.820 -0.024 0.000 2.860 98 A HA -0.036 4.283 4.320 -0.001 0.000 0.267 98 A C 1.538 179.132 177.584 0.016 0.000 1.421 98 A CA 1.847 53.884 52.037 0.000 0.000 0.831 98 A CB -1.923 17.091 19.000 0.023 0.000 1.041 98 A HN 1.644 nan 8.150 nan 0.000 0.623 99 G N -2.574 106.230 108.800 0.006 0.000 2.234 99 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.235 99 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.235 99 G C 0.174 175.154 174.900 0.134 0.000 0.997 99 G CA 0.479 45.615 45.100 0.061 0.000 0.623 99 G HN 1.126 nan 8.290 nan 0.000 0.514 100 R N 1.647 122.228 120.500 0.135 0.000 2.349 100 R HA 0.440 4.779 4.340 -0.001 0.000 0.299 100 R C -2.521 173.939 176.300 0.267 0.000 1.027 100 R CA -1.495 54.734 56.100 0.214 0.000 0.958 100 R CB 1.618 32.067 30.300 0.248 0.000 1.047 100 R HN 0.236 nan 8.270 nan 0.000 0.468 101 P HA 0.256 nan 4.420 nan 0.000 0.284 101 P C -1.114 176.326 177.300 0.234 0.000 1.253 101 P CA -0.406 62.937 63.100 0.405 0.000 0.800 101 P CB 1.331 33.279 31.700 0.412 0.000 0.961 102 K N 1.277 121.752 120.400 0.125 0.000 2.422 102 K HA 0.469 4.788 4.320 -0.001 0.000 0.251 102 K C -0.938 175.675 176.600 0.022 0.000 0.933 102 K CA -1.128 55.137 56.287 -0.036 0.000 0.798 102 K CB 2.487 34.826 32.500 -0.269 0.000 1.238 102 K HN 0.142 nan 8.250 nan 0.000 0.428 103 V N 2.651 122.568 119.914 0.004 0.000 2.406 103 V HA 0.137 4.256 4.120 -0.001 0.000 0.272 103 V C -0.065 176.039 176.094 0.018 0.000 1.043 103 V CA -0.402 61.916 62.300 0.029 0.000 0.915 103 V CB 1.094 32.861 31.823 -0.093 0.000 0.988 103 V HN 0.688 nan 8.190 nan 0.000 0.466 104 Q N 4.518 124.344 119.800 0.044 0.000 2.314 104 Q HA 0.659 4.998 4.340 -0.001 0.000 0.259 104 Q C -0.857 175.162 176.000 0.031 0.000 0.951 104 Q CA -0.450 55.353 55.803 -0.001 0.000 0.909 104 Q CB 1.778 30.513 28.738 -0.004 0.000 1.236 104 Q HN 0.766 nan 8.270 nan 0.000 0.444 105 V N 0.322 120.223 119.914 -0.022 0.000 3.158 105 V HA 0.633 4.753 4.120 -0.001 0.000 0.311 105 V C -1.085 175.007 176.094 -0.004 0.000 1.181 105 V CA -1.053 61.249 62.300 0.003 0.000 1.054 105 V CB 1.977 33.755 31.823 -0.075 0.000 1.085 105 V HN 0.867 nan 8.190 nan 0.000 0.446 106 E N 0.727 120.970 120.200 0.072 0.000 2.145 106 E HA 0.418 4.767 4.350 -0.001 0.000 0.262 106 E C -2.193 174.519 176.600 0.186 0.000 0.883 106 E CA -0.646 55.807 56.400 0.088 0.000 0.748 106 E CB 1.428 31.177 29.700 0.081 0.000 1.140 106 E HN 0.761 nan 8.360 nan 0.000 0.417 107 Y N 4.055 124.362 120.300 0.012 0.000 2.352 107 Y HA 0.258 4.807 4.550 -0.001 0.000 0.339 107 Y C -0.245 175.693 175.900 0.063 0.000 0.992 107 Y CA -1.146 57.002 58.100 0.081 0.000 1.100 107 Y CB 0.973 39.472 38.460 0.066 0.000 1.192 107 Y HN 0.622 nan 8.280 nan 0.000 0.458 108 K N 4.908 125.091 120.400 -0.360 0.000 3.177 108 K HA -0.262 4.057 4.320 -0.001 0.000 0.266 108 K C 0.991 177.497 176.600 -0.158 0.000 0.937 108 K CA 0.966 57.036 56.287 -0.362 0.000 0.702 108 K CB -1.585 30.544 32.500 -0.619 0.000 1.365 108 K HN 1.297 nan 8.250 nan 0.000 0.466 109 G N -0.679 108.083 108.800 -0.063 0.000 2.328 109 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.256 109 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.256 109 G C -0.007 174.881 174.900 -0.020 0.000 1.014 109 G CA 0.603 45.685 45.100 -0.030 0.000 0.620 109 G HN 0.382 nan 8.290 nan 0.000 0.530 110 E N 1.332 121.516 120.200 -0.026 0.000 2.266 110 E HA 0.487 4.836 4.350 -0.001 0.000 0.277 110 E C -0.015 176.585 176.600 0.000 0.000 1.018 110 E CA -0.084 56.307 56.400 -0.015 0.000 0.840 110 E CB 1.072 30.761 29.700 -0.020 0.000 1.082 110 E HN 0.181 nan 8.360 nan 0.000 0.395 111 T N 4.118 118.660 114.554 -0.020 0.000 2.761 111 T HA 0.286 4.635 4.350 -0.001 0.000 0.296 111 T C 0.103 174.753 174.700 -0.083 0.000 0.934 111 T CA -0.113 61.966 62.100 -0.036 0.000 1.091 111 T CB 0.495 69.340 68.868 -0.038 0.000 0.896 111 T HN 0.141 nan 8.240 nan 0.000 0.515 112 K N 1.692 122.018 120.400 -0.124 0.000 2.482 112 K HA 0.683 5.002 4.320 -0.001 0.000 0.257 112 K C -0.706 175.680 176.600 -0.356 0.000 0.969 112 K CA -0.998 55.128 56.287 -0.268 0.000 0.842 112 K CB 2.163 34.485 32.500 -0.296 0.000 1.359 112 K HN 0.647 nan 8.250 nan 0.000 0.441 113 S N 0.619 115.987 115.700 -0.554 0.000 2.570 113 S HA 0.779 5.248 4.470 -0.001 0.000 0.286 113 S C -1.037 173.085 174.600 -0.797 0.000 1.099 113 S CA -0.811 57.102 58.200 -0.478 0.000 0.913 113 S CB 0.733 63.735 63.200 -0.329 0.000 1.085 113 S HN 0.409 nan 8.310 nan 0.000 0.480 114 F N 0.175 119.951 119.950 -0.290 0.000 2.588 114 F HA 0.522 5.048 4.527 -0.003 0.000 0.310 114 F C -0.785 174.874 175.800 -0.236 0.000 1.082 114 F CA -1.012 56.842 58.000 -0.245 0.000 0.929 114 F CB 1.233 40.137 39.000 -0.160 0.000 1.254 114 F HN 0.572 nan 8.300 nan 0.000 0.455 115 Y N 3.244 123.617 120.300 0.122 0.000 2.304 115 Y HA 0.204 4.754 4.550 0.001 0.000 0.327 115 Y C -1.261 174.673 175.900 0.057 0.000 1.209 115 Y CA -1.742 56.396 58.100 0.064 0.000 1.299 115 Y CB 0.327 38.810 38.460 0.040 0.000 1.249 115 Y HN 0.331 nan 8.280 nan 0.000 0.519 116 P HA -0.263 nan 4.420 nan 0.000 0.217 116 P C 0.790 178.125 177.300 0.060 0.000 1.148 116 P CA 2.043 65.183 63.100 0.067 0.000 0.834 116 P CB 0.248 31.980 31.700 0.053 0.000 0.783 117 E N 0.755 121.012 120.200 0.095 0.000 2.208 117 E HA -0.170 4.179 4.350 -0.001 0.000 0.193 117 E C 1.673 178.314 176.600 0.069 0.000 0.988 117 E CA 0.947 57.385 56.400 0.063 0.000 0.828 117 E CB -0.721 29.005 29.700 0.043 0.000 0.763 117 E HN 0.385 nan 8.360 nan 0.000 0.478 118 E N 0.983 121.257 120.200 0.123 0.000 2.072 118 E HA -0.075 4.274 4.350 -0.001 0.000 0.190 118 E C 2.330 178.939 176.600 0.014 0.000 0.982 118 E CA 1.067 57.540 56.400 0.123 0.000 0.803 118 E CB 0.089 29.956 29.700 0.278 0.000 0.755 118 E HN 0.080 nan 8.360 nan 0.000 0.453 119 V N 1.154 121.051 119.914 -0.028 0.000 2.261 119 V HA -0.247 3.872 4.120 -0.001 0.000 0.246 119 V C 2.243 178.276 176.094 -0.101 0.000 1.047 119 V CA 1.937 64.159 62.300 -0.130 0.000 1.015 119 V CB -0.459 31.264 31.823 -0.167 0.000 0.642 119 V HN 0.194 nan 8.190 nan 0.000 0.446 120 S N 0.802 116.469 115.700 -0.055 0.000 2.419 120 S HA -0.187 4.282 4.470 -0.001 0.000 0.233 120 S C 2.190 176.773 174.600 -0.028 0.000 1.016 120 S CA 1.572 59.750 58.200 -0.036 0.000 0.974 120 S CB -0.386 62.812 63.200 -0.003 0.000 0.786 120 S HN 0.833 nan 8.310 nan 0.000 0.492 121 S N 1.611 117.300 115.700 -0.019 0.000 2.402 121 S HA -0.012 4.457 4.470 -0.001 0.000 0.229 121 S C 1.815 176.396 174.600 -0.032 0.000 1.021 121 S CA 0.822 59.015 58.200 -0.012 0.000 0.974 121 S CB -0.479 62.725 63.200 0.008 0.000 0.800 121 S HN 0.398 nan 8.310 nan 0.000 0.484 122 M N 1.050 120.613 119.600 -0.062 0.000 2.086 122 M HA -0.041 4.438 4.480 -0.001 0.000 0.261 122 M C 2.271 178.525 176.300 -0.077 0.000 1.067 122 M CA 1.431 56.678 55.300 -0.088 0.000 1.116 122 M CB -0.598 31.909 32.600 -0.155 0.000 1.348 122 M HN 0.236 nan 8.290 nan 0.000 0.407 123 V N 0.201 120.070 119.914 -0.075 0.000 2.343 123 V HA -0.244 3.875 4.120 -0.001 0.000 0.247 123 V C 2.291 178.365 176.094 -0.032 0.000 1.051 123 V CA 1.262 63.529 62.300 -0.054 0.000 1.036 123 V CB -0.632 31.163 31.823 -0.046 0.000 0.654 123 V HN 0.351 nan 8.190 nan 0.000 0.451 124 L N 0.092 121.300 121.223 -0.026 0.000 2.083 124 L HA -0.149 4.191 4.340 -0.001 0.000 0.209 124 L C 2.566 179.428 176.870 -0.014 0.000 1.083 124 L CA 2.219 57.050 54.840 -0.014 0.000 0.752 124 L CB -1.419 40.635 42.059 -0.009 0.000 0.899 124 L HN 0.356 nan 8.230 nan 0.000 0.433 125 T N -1.311 113.232 114.554 -0.019 0.000 2.821 125 T HA -0.195 4.154 4.350 -0.001 0.000 0.267 125 T C 1.946 176.637 174.700 -0.016 0.000 1.046 125 T CA 1.356 63.447 62.100 -0.016 0.000 1.139 125 T CB -0.020 68.836 68.868 -0.020 0.000 0.871 125 T HN 0.060 nan 8.240 nan 0.000 0.454 126 K N 1.182 121.568 120.400 -0.024 0.000 2.057 126 K HA 0.017 4.336 4.320 -0.001 0.000 0.207 126 K C 2.121 178.715 176.600 -0.010 0.000 1.049 126 K CA 1.298 57.573 56.287 -0.020 0.000 0.931 126 K CB -0.402 32.080 32.500 -0.029 0.000 0.714 126 K HN 0.130 nan 8.250 nan 0.000 0.440 127 M N 0.888 120.482 119.600 -0.009 0.000 2.117 127 M HA -0.112 4.367 4.480 -0.001 0.000 0.262 127 M C 2.091 178.390 176.300 -0.003 0.000 1.065 127 M CA 1.627 56.923 55.300 -0.006 0.000 1.114 127 M CB -0.962 31.635 32.600 -0.006 0.000 1.361 127 M HN 0.212 nan 8.290 nan 0.000 0.408 128 K N 1.037 121.436 120.400 -0.002 0.000 2.002 128 K HA -0.215 4.104 4.320 -0.001 0.000 0.209 128 K C 1.880 178.486 176.600 0.009 0.000 1.048 128 K CA 1.988 58.277 56.287 0.003 0.000 0.930 128 K CB -0.100 32.401 32.500 0.001 0.000 0.714 128 K HN 0.553 nan 8.250 nan 0.000 0.438 129 E N 0.431 120.635 120.200 0.007 0.000 2.150 129 E HA -0.186 4.163 4.350 -0.001 0.000 0.193 129 E C 2.074 178.688 176.600 0.022 0.000 0.985 129 E CA 1.125 57.533 56.400 0.013 0.000 0.814 129 E CB -0.390 29.314 29.700 0.007 0.000 0.752 129 E HN 0.368 nan 8.360 nan 0.000 0.466 130 I N 1.745 122.326 120.570 0.017 0.000 2.226 130 I HA -0.274 3.895 4.170 -0.001 0.000 0.245 130 I C 2.713 178.857 176.117 0.045 0.000 1.100 130 I CA 1.253 62.567 61.300 0.024 0.000 1.374 130 I CB -0.324 37.679 38.000 0.006 0.000 1.057 130 I HN 0.256 nan 8.210 nan 0.000 0.413 131 A N 0.350 123.190 122.820 0.032 0.000 1.873 131 A HA -0.210 4.109 4.320 -0.001 0.000 0.215 131 A C 2.197 179.838 177.584 0.096 0.000 1.186 131 A CA 1.569 53.637 52.037 0.053 0.000 0.616 131 A CB -0.582 18.431 19.000 0.022 0.000 0.823 131 A HN 0.431 nan 8.150 nan 0.000 0.442 132 E N -0.162 120.073 120.200 0.058 0.000 2.110 132 E HA -0.141 4.208 4.350 -0.001 0.000 0.193 132 E C 2.265 178.896 176.600 0.052 0.000 0.988 132 E CA 0.953 57.382 56.400 0.048 0.000 0.804 132 E CB -0.299 29.417 29.700 0.027 0.000 0.745 132 E HN 0.621 nan 8.360 nan 0.000 0.458 133 A N 0.666 123.523 122.820 0.061 0.000 1.933 133 A HA -0.205 4.115 4.320 -0.001 0.000 0.218 133 A C 1.987 179.616 177.584 0.075 0.000 1.175 133 A CA 1.282 53.351 52.037 0.055 0.000 0.628 133 A CB -0.581 18.452 19.000 0.055 0.000 0.814 133 A HN 0.401 nan 8.150 nan 0.000 0.444 134 Y N 0.150 120.443 120.300 -0.012 0.000 2.176 134 Y HA 0.020 4.569 4.550 -0.002 0.000 0.291 134 Y C 1.884 177.774 175.900 -0.017 0.000 1.122 134 Y CA 1.640 59.731 58.100 -0.015 0.000 1.128 134 Y CB -0.172 38.278 38.460 -0.018 0.000 1.005 134 Y HN 0.166 nan 8.280 nan 0.000 0.509 135 L N -0.227 121.053 121.223 0.094 0.000 2.291 135 L HA 0.054 4.393 4.340 -0.001 0.000 0.214 135 L C 1.679 178.514 176.870 -0.059 0.000 1.120 135 L CA 0.928 55.766 54.840 -0.003 0.000 0.799 135 L CB -0.918 41.187 42.059 0.075 0.000 0.925 135 L HN 0.543 nan 8.230 nan 0.000 0.446 136 G N 1.212 109.990 108.800 -0.037 0.000 2.221 136 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.265 136 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.265 136 G C -0.070 174.817 174.900 -0.021 0.000 1.041 136 G CA 0.799 45.876 45.100 -0.037 0.000 0.807 136 G HN 0.404 nan 8.290 nan 0.000 0.502 137 K N -0.385 120.012 120.400 -0.006 0.000 2.587 137 K HA 0.634 4.953 4.320 -0.001 0.000 0.276 137 K C 0.329 176.933 176.600 0.007 0.000 0.956 137 K CA 0.016 56.302 56.287 -0.002 0.000 0.857 137 K CB 0.441 32.939 32.500 -0.005 0.000 1.431 137 K HN 0.523 nan 8.250 nan 0.000 0.420 138 T N 0.260 114.818 114.554 0.005 0.000 2.916 138 T HA 0.385 4.735 4.350 -0.001 0.000 0.303 138 T C 0.100 174.805 174.700 0.009 0.000 1.025 138 T CA -0.658 61.447 62.100 0.008 0.000 1.142 138 T CB 0.523 69.395 68.868 0.006 0.000 0.947 138 T HN 0.239 nan 8.240 nan 0.000 0.544 139 V N 3.707 123.628 119.914 0.011 0.000 2.435 139 V HA 0.418 4.537 4.120 -0.001 0.000 0.290 139 V C 0.736 176.834 176.094 0.006 0.000 1.030 139 V CA -0.453 61.853 62.300 0.010 0.000 0.881 139 V CB 1.504 33.335 31.823 0.013 0.000 0.983 139 V HN 1.197 nan 8.190 nan 0.000 0.445 140 T N 2.715 117.272 114.554 0.005 0.000 3.232 140 T HA 0.146 4.496 4.350 -0.001 0.000 0.259 140 T C 0.582 175.283 174.700 0.001 0.000 0.987 140 T CA -0.042 62.060 62.100 0.003 0.000 1.096 140 T CB 0.143 69.013 68.868 0.003 0.000 1.131 140 T HN 0.642 nan 8.240 nan 0.000 0.445 141 N N 1.342 120.042 118.700 0.000 0.000 2.529 141 N HA 0.611 5.350 4.740 -0.001 0.000 0.278 141 N C -0.751 174.756 175.510 -0.004 0.000 1.146 141 N CA -0.227 52.821 53.050 -0.003 0.000 0.980 141 N CB 1.030 39.515 38.487 -0.003 0.000 1.124 141 N HN 0.481 nan 8.380 nan 0.000 0.458 142 A N 1.041 123.856 122.820 -0.008 0.000 2.612 142 A HA 0.596 4.915 4.320 -0.001 0.000 0.293 142 A C -1.522 176.052 177.584 -0.016 0.000 1.075 142 A CA -0.596 51.434 52.037 -0.011 0.000 0.680 142 A CB 1.173 20.168 19.000 -0.008 0.000 1.279 142 A HN 0.385 nan 8.150 nan 0.000 0.411 143 V N 1.300 121.202 119.914 -0.020 0.000 2.409 143 V HA 0.556 4.675 4.120 -0.001 0.000 0.291 143 V C -0.440 175.637 176.094 -0.027 0.000 1.020 143 V CA -0.444 61.840 62.300 -0.027 0.000 0.848 143 V CB 1.449 33.250 31.823 -0.036 0.000 0.990 143 V HN 0.741 nan 8.190 nan 0.000 0.430 144 V N 4.034 123.932 119.914 -0.027 0.000 2.667 144 V HA 0.638 4.757 4.120 -0.001 0.000 0.308 144 V C 0.424 176.491 176.094 -0.045 0.000 1.048 144 V CA -0.487 61.796 62.300 -0.029 0.000 0.928 144 V CB 2.334 34.147 31.823 -0.016 0.000 1.004 144 V HN 0.986 nan 8.190 nan 0.000 0.444 145 T N 1.062 115.580 114.554 -0.059 0.000 2.944 145 T HA 0.839 5.188 4.350 -0.001 0.000 0.284 145 T C -0.662 173.955 174.700 -0.138 0.000 1.010 145 T CA -0.735 61.308 62.100 -0.094 0.000 1.025 145 T CB 1.965 70.778 68.868 -0.092 0.000 1.079 145 T HN 0.494 nan 8.240 nan 0.000 0.516 146 V N 1.644 121.431 119.914 -0.210 0.000 3.178 146 V HA 0.528 4.647 4.120 -0.001 0.000 0.302 146 V C -2.697 173.081 176.094 -0.525 0.000 1.262 146 V CA -2.415 59.652 62.300 -0.388 0.000 1.030 146 V CB 2.832 34.517 31.823 -0.229 0.000 1.074 146 V HN 0.824 nan 8.190 nan 0.000 0.438 147 P HA 0.195 nan 4.420 nan 0.000 0.269 147 P C 0.267 177.187 177.300 -0.633 0.000 1.209 147 P CA 0.318 62.898 63.100 -0.866 0.000 0.776 147 P CB 0.820 31.628 31.700 -1.487 0.000 0.876 148 A N 3.203 125.804 122.820 -0.364 0.000 1.978 148 A HA -0.216 4.103 4.320 -0.001 0.000 0.220 148 A C 1.495 179.042 177.584 -0.063 0.000 1.170 148 A CA 1.740 53.688 52.037 -0.150 0.000 0.636 148 A CB -1.679 17.298 19.000 -0.039 0.000 0.810 148 A HN 0.757 nan 8.150 nan 0.000 0.448 149 Y N -3.745 116.582 120.300 0.045 0.000 2.529 149 Y HA 0.494 5.043 4.550 -0.001 0.000 0.290 149 Y C 0.070 176.123 175.900 0.255 0.000 1.177 149 Y CA -1.793 56.376 58.100 0.114 0.000 1.305 149 Y CB -0.746 37.767 38.460 0.088 0.000 1.047 149 Y HN 0.066 nan 8.280 nan 0.000 0.522 150 F N 4.140 123.953 119.950 -0.228 0.000 2.495 150 F HA 0.134 4.660 4.527 -0.002 0.000 0.365 150 F C 0.682 176.472 175.800 -0.016 0.000 1.090 150 F CA -1.370 56.566 58.000 -0.105 0.000 1.235 150 F CB -0.035 38.867 39.000 -0.163 0.000 1.119 150 F HN 0.311 nan 8.300 nan 0.000 0.562 151 N N 1.639 120.381 118.700 0.069 0.000 2.364 151 N HA 0.053 4.792 4.740 -0.001 0.000 0.264 151 N C 0.550 176.061 175.510 0.002 0.000 1.263 151 N CA -0.333 52.736 53.050 0.031 0.000 0.959 151 N CB 0.299 38.788 38.487 0.004 0.000 1.204 151 N HN 0.391 nan 8.380 nan 0.000 0.550 152 D N -0.637 119.763 120.400 0.001 0.000 2.149 152 D HA -0.122 4.517 4.640 -0.001 0.000 0.198 152 D C 1.468 177.752 176.300 -0.026 0.000 0.990 152 D CA 1.382 55.379 54.000 -0.004 0.000 0.839 152 D CB -0.349 40.450 40.800 -0.001 0.000 0.948 152 D HN 0.565 nan 8.370 nan 0.000 0.460 153 S N 0.828 116.498 115.700 -0.050 0.000 2.355 153 S HA -0.151 4.318 4.470 -0.001 0.000 0.222 153 S C 1.989 176.526 174.600 -0.105 0.000 1.031 153 S CA 0.798 58.957 58.200 -0.067 0.000 0.993 153 S CB -0.225 62.934 63.200 -0.069 0.000 0.859 153 S HN 0.349 nan 8.310 nan 0.000 0.453 154 Q N 0.786 120.468 119.800 -0.197 0.000 2.084 154 Q HA -0.053 4.286 4.340 -0.001 0.000 0.202 154 Q C 2.397 178.337 176.000 -0.100 0.000 0.978 154 Q CA 1.141 56.731 55.803 -0.356 0.000 0.844 154 Q CB -0.171 27.954 28.738 -1.022 0.000 0.898 154 Q HN 0.459 nan 8.270 nan 0.000 0.426 155 R N 0.102 120.609 120.500 0.011 0.000 2.090 155 R HA -0.090 4.250 4.340 -0.001 0.000 0.228 155 R C 2.351 178.674 176.300 0.038 0.000 1.110 155 R CA 0.778 56.934 56.100 0.092 0.000 0.973 155 R CB -0.105 30.243 30.300 0.081 0.000 0.869 155 R HN 0.266 nan 8.270 nan 0.000 0.440 156 Q N 0.611 120.413 119.800 0.002 0.000 2.020 156 Q HA -0.118 4.221 4.340 -0.001 0.000 0.202 156 Q C 2.178 178.173 176.000 -0.008 0.000 0.982 156 Q CA 1.924 57.722 55.803 -0.008 0.000 0.838 156 Q CB -0.158 28.566 28.738 -0.023 0.000 0.899 156 Q HN 0.339 nan 8.270 nan 0.000 0.423 157 A N -0.038 122.771 122.820 -0.018 0.000 1.940 157 A HA -0.172 4.147 4.320 -0.001 0.000 0.219 157 A C 2.280 179.873 177.584 0.016 0.000 1.176 157 A CA 2.070 54.099 52.037 -0.014 0.000 0.631 157 A CB -0.821 18.161 19.000 -0.030 0.000 0.814 157 A HN 0.431 nan 8.150 nan 0.000 0.446 158 T N -0.498 114.082 114.554 0.045 0.000 2.777 158 T HA -0.129 4.220 4.350 -0.001 0.000 0.266 158 T C 1.987 176.708 174.700 0.035 0.000 1.040 158 T CA 1.565 63.705 62.100 0.066 0.000 1.141 158 T CB -0.167 68.771 68.868 0.118 0.000 0.868 158 T HN 0.591 nan 8.240 nan 0.000 0.444 159 K N 0.722 121.137 120.400 0.025 0.000 2.097 159 K HA -0.173 4.146 4.320 -0.001 0.000 0.206 159 K C 1.652 178.256 176.600 0.007 0.000 1.049 159 K CA 1.570 57.864 56.287 0.012 0.000 0.933 159 K CB -0.104 32.400 32.500 0.007 0.000 0.717 159 K HN 0.198 nan 8.250 nan 0.000 0.442 160 D N 0.400 120.802 120.400 0.004 0.000 2.117 160 D HA -0.107 4.532 4.640 -0.001 0.000 0.198 160 D C 1.772 178.076 176.300 0.008 0.000 0.982 160 D CA 1.248 55.248 54.000 -0.000 0.000 0.828 160 D CB -0.193 40.599 40.800 -0.013 0.000 0.967 160 D HN 0.327 nan 8.370 nan 0.000 0.464 161 A N 0.773 123.601 122.820 0.014 0.000 1.978 161 A HA -0.055 4.264 4.320 -0.001 0.000 0.220 161 A C 2.335 179.926 177.584 0.012 0.000 1.170 161 A CA 2.082 54.130 52.037 0.018 0.000 0.636 161 A CB -0.973 18.040 19.000 0.021 0.000 0.810 161 A HN 0.311 nan 8.150 nan 0.000 0.448 162 G N -0.501 108.305 108.800 0.010 0.000 2.394 162 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.215 162 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.215 162 G C 1.750 176.653 174.900 0.005 0.000 1.165 162 G CA 1.917 47.021 45.100 0.006 0.000 0.784 162 G HN 0.648 nan 8.290 nan 0.000 0.535 163 T N 0.639 115.196 114.554 0.005 0.000 2.746 163 T HA -0.127 4.222 4.350 -0.001 0.000 0.267 163 T C 2.500 177.205 174.700 0.009 0.000 1.039 163 T CA 1.290 63.393 62.100 0.005 0.000 1.142 163 T CB -0.406 68.463 68.868 0.003 0.000 0.866 163 T HN 0.543 nan 8.240 nan 0.000 0.444 164 I N -0.231 120.347 120.570 0.013 0.000 2.830 164 I HA 0.313 4.482 4.170 -0.001 0.000 0.263 164 I C 2.370 178.497 176.117 0.017 0.000 1.230 164 I CA 0.907 62.219 61.300 0.019 0.000 1.480 164 I CB -0.521 37.498 38.000 0.031 0.000 1.095 164 I HN 0.239 nan 8.210 nan 0.000 0.455 165 A N 1.283 124.110 122.820 0.011 0.000 2.251 165 A HA 0.422 4.741 4.320 -0.001 0.000 0.209 165 A C 1.894 179.481 177.584 0.006 0.000 1.187 165 A CA 0.573 52.614 52.037 0.006 0.000 0.823 165 A CB -0.810 18.190 19.000 0.001 0.000 0.846 165 A HN 0.860 nan 8.150 nan 0.000 0.486 166 G N -1.814 106.990 108.800 0.007 0.000 2.143 166 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.249 166 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.249 166 G C -0.164 174.739 174.900 0.004 0.000 0.981 166 G CA 0.259 45.363 45.100 0.006 0.000 0.665 166 G HN 0.368 nan 8.290 nan 0.000 0.528 167 L N 1.226 122.451 121.223 0.003 0.000 2.292 167 L HA 0.465 4.804 4.340 -0.001 0.000 0.284 167 L C 0.442 177.312 176.870 0.001 0.000 1.065 167 L CA -0.966 53.875 54.840 0.001 0.000 0.806 167 L CB 1.476 43.535 42.059 0.000 0.000 1.175 167 L HN 0.262 nan 8.230 nan 0.000 0.431 168 N N 3.418 122.117 118.700 -0.001 0.000 2.521 168 N HA 0.101 4.840 4.740 -0.001 0.000 0.236 168 N C -1.059 174.449 175.510 -0.004 0.000 1.067 168 N CA -0.372 52.677 53.050 -0.002 0.000 0.939 168 N CB 0.852 39.338 38.487 -0.002 0.000 1.201 168 N HN 0.300 nan 8.380 nan 0.000 0.511 169 V N 5.632 125.544 119.914 -0.004 0.000 2.390 169 V HA -0.028 4.091 4.120 -0.001 0.000 0.260 169 V C 1.811 177.900 176.094 -0.009 0.000 1.043 169 V CA -0.245 62.051 62.300 -0.007 0.000 1.047 169 V CB 0.438 32.258 31.823 -0.005 0.000 1.066 169 V HN 0.621 nan 8.190 nan 0.000 0.481 170 L N 3.938 125.154 121.223 -0.012 0.000 2.046 170 L HA 0.044 4.383 4.340 -0.001 0.000 0.208 170 L C 1.211 178.071 176.870 -0.017 0.000 1.077 170 L CA 1.629 56.461 54.840 -0.014 0.000 0.747 170 L CB -0.608 41.441 42.059 -0.018 0.000 0.896 170 L HN 0.786 nan 8.230 nan 0.000 0.432 171 R N -1.765 118.723 120.500 -0.020 0.000 2.709 171 R HA 0.396 4.735 4.340 -0.001 0.000 0.270 171 R C -1.879 174.404 176.300 -0.027 0.000 1.038 171 R CA -0.570 55.516 56.100 -0.024 0.000 0.872 171 R CB 0.934 31.216 30.300 -0.030 0.000 1.259 171 R HN -0.201 nan 8.270 nan 0.000 0.473 172 I N 5.530 126.084 120.570 -0.027 0.000 2.362 172 I HA 0.420 4.590 4.170 -0.001 0.000 0.289 172 I C 0.110 176.197 176.117 -0.050 0.000 0.994 172 I CA -0.573 60.708 61.300 -0.031 0.000 1.158 172 I CB 1.132 39.125 38.000 -0.011 0.000 1.315 172 I HN 0.594 nan 8.210 nan 0.000 0.451 173 I N 3.400 123.926 120.570 -0.073 0.000 2.846 173 I HA 0.595 4.764 4.170 -0.001 0.000 0.307 173 I C -0.260 175.782 176.117 -0.124 0.000 1.053 173 I CA -0.942 60.297 61.300 -0.102 0.000 1.050 173 I CB 2.026 39.953 38.000 -0.122 0.000 1.239 173 I HN 0.260 nan 8.210 nan 0.000 0.439 174 N N 3.243 121.857 118.700 -0.143 0.000 2.492 174 N HA 0.070 4.810 4.740 -0.001 0.000 0.260 174 N C 0.573 175.990 175.510 -0.156 0.000 1.215 174 N CA 0.020 52.975 53.050 -0.158 0.000 0.923 174 N CB 1.128 39.534 38.487 -0.136 0.000 1.092 174 N HN 0.704 nan 8.380 nan 0.000 0.448 175 E N 2.091 122.195 120.200 -0.160 0.000 2.058 175 E HA -0.166 4.183 4.350 -0.001 0.000 0.194 175 E C -0.776 175.778 176.600 -0.077 0.000 0.997 175 E CA 1.233 57.562 56.400 -0.118 0.000 0.801 175 E CB -0.509 29.114 29.700 -0.128 0.000 0.746 175 E HN 0.600 nan 8.360 nan 0.000 0.450 176 P HA -0.133 nan 4.420 nan 0.000 0.217 176 P C 1.171 178.452 177.300 -0.032 0.000 1.150 176 P CA 1.436 64.524 63.100 -0.020 0.000 0.832 176 P CB -0.005 31.693 31.700 -0.002 0.000 0.787 177 T N 0.281 114.751 114.554 -0.140 0.000 2.777 177 T HA -0.044 4.306 4.350 -0.001 0.000 0.266 177 T C 2.107 176.642 174.700 -0.275 0.000 1.040 177 T CA 1.621 63.500 62.100 -0.369 0.000 1.141 177 T CB -0.809 67.701 68.868 -0.598 0.000 0.868 177 T HN 0.080 nan 8.240 nan 0.000 0.444 178 A N 1.486 124.206 122.820 -0.166 0.000 1.940 178 A HA 0.105 4.424 4.320 -0.001 0.000 0.219 178 A C 2.617 180.197 177.584 -0.006 0.000 1.176 178 A CA 1.871 53.856 52.037 -0.086 0.000 0.631 178 A CB -1.043 17.919 19.000 -0.062 0.000 0.814 178 A HN 0.510 nan 8.150 nan 0.000 0.446 179 A N -0.329 122.504 122.820 0.021 0.000 1.930 179 A HA 0.220 4.539 4.320 -0.001 0.000 0.217 179 A C 2.465 180.154 177.584 0.174 0.000 1.175 179 A CA 1.876 53.968 52.037 0.092 0.000 0.627 179 A CB -0.873 18.188 19.000 0.101 0.000 0.815 179 A HN 1.010 nan 8.150 nan 0.000 0.443 180 A N -0.041 122.880 122.820 0.167 0.000 1.898 180 A HA -0.037 4.282 4.320 -0.001 0.000 0.216 180 A C 2.070 179.811 177.584 0.261 0.000 1.181 180 A CA 1.419 53.614 52.037 0.263 0.000 0.620 180 A CB -0.562 18.698 19.000 0.433 0.000 0.819 180 A HN 0.478 nan 8.150 nan 0.000 0.442 181 I N -0.177 120.501 120.570 0.180 0.000 2.361 181 I HA -0.262 3.907 4.170 -0.001 0.000 0.251 181 I C 2.893 179.079 176.117 0.115 0.000 1.133 181 I CA 0.867 62.255 61.300 0.148 0.000 1.413 181 I CB -0.242 37.788 38.000 0.051 0.000 1.073 181 I HN 0.360 nan 8.210 nan 0.000 0.424 182 A N 0.108 122.968 122.820 0.067 0.000 1.933 182 A HA -0.221 4.099 4.320 -0.001 0.000 0.218 182 A C 1.848 179.269 177.584 -0.273 0.000 1.175 182 A CA 1.562 53.543 52.037 -0.093 0.000 0.628 182 A CB -0.821 17.995 19.000 -0.307 0.000 0.814 182 A HN 0.477 nan 8.150 nan 0.000 0.444 183 Y N -0.534 119.739 120.300 -0.046 0.000 2.461 183 Y HA 0.344 4.893 4.550 -0.001 0.000 0.277 183 Y C 1.732 177.644 175.900 0.020 0.000 1.182 183 Y CA 0.139 58.217 58.100 -0.037 0.000 1.276 183 Y CB -0.159 38.280 38.460 -0.035 0.000 1.087 183 Y HN 0.440 nan 8.280 nan 0.000 0.519 184 G N 0.679 109.570 108.800 0.152 0.000 2.198 184 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.260 184 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.260 184 G C 0.681 175.656 174.900 0.126 0.000 1.025 184 G CA 0.530 45.708 45.100 0.130 0.000 0.769 184 G HN 0.488 nan 8.290 nan 0.000 0.507 185 L N 0.411 121.727 121.223 0.155 0.000 2.627 185 L HA 0.150 4.489 4.340 -0.001 0.000 0.233 185 L C 2.090 178.989 176.870 0.049 0.000 1.144 185 L CA 0.832 55.732 54.840 0.099 0.000 0.892 185 L CB -0.097 42.025 42.059 0.106 0.000 1.039 185 L HN 0.460 nan 8.230 nan 0.000 0.442 186 D N -0.535 119.940 120.400 0.126 0.000 2.354 186 D HA -0.053 4.586 4.640 -0.001 0.000 0.209 186 D C 0.559 176.882 176.300 0.039 0.000 1.015 186 D CA -0.072 53.992 54.000 0.107 0.000 0.867 186 D CB 0.178 41.196 40.800 0.363 0.000 0.933 186 D HN 0.173 nan 8.370 nan 0.000 0.520 187 K N 1.164 121.587 120.400 0.039 0.000 2.414 187 K HA 0.125 4.444 4.320 -0.001 0.000 0.272 187 K C 0.081 176.678 176.600 -0.005 0.000 0.993 187 K CA -0.010 56.291 56.287 0.023 0.000 0.964 187 K CB 0.850 33.368 32.500 0.030 0.000 0.925 187 K HN -0.019 nan 8.250 nan 0.000 0.487 188 K N 1.675 122.073 120.400 -0.004 0.000 2.349 188 K HA 0.054 4.373 4.320 -0.001 0.000 0.289 188 K C 0.560 177.152 176.600 -0.013 0.000 1.064 188 K CA -0.275 56.004 56.287 -0.015 0.000 0.947 188 K CB 0.674 33.169 32.500 -0.007 0.000 1.007 188 K HN 0.387 nan 8.250 nan 0.000 0.478 189 V N -0.331 119.570 119.914 -0.022 0.000 3.176 189 V HA 0.328 4.447 4.120 -0.001 0.000 0.332 189 V C 0.763 176.843 176.094 -0.024 0.000 1.414 189 V CA -0.052 62.235 62.300 -0.021 0.000 1.133 189 V CB -0.158 31.648 31.823 -0.027 0.000 1.088 189 V HN 0.940 nan 8.190 nan 0.000 0.473 190 G N 0.156 108.943 108.800 -0.021 0.000 2.323 190 G HA2 0.223 4.182 3.960 -0.001 0.000 0.292 190 G HA3 0.223 4.182 3.960 -0.001 0.000 0.292 190 G C 0.171 175.058 174.900 -0.022 0.000 1.040 190 G CA 0.492 45.580 45.100 -0.019 0.000 0.942 190 G HN 2.170 nan 8.290 nan 0.000 0.506 191 A N -1.290 121.515 122.820 -0.025 0.000 2.583 191 A HA 0.745 5.064 4.320 -0.001 0.000 0.292 191 A C -0.472 177.104 177.584 -0.013 0.000 1.045 191 A CA 0.043 52.066 52.037 -0.023 0.000 0.672 191 A CB 0.713 19.689 19.000 -0.041 0.000 1.283 191 A HN 0.672 nan 8.150 nan 0.000 0.419 192 E N 0.180 120.386 120.200 0.011 0.000 2.289 192 E HA 0.471 4.820 4.350 -0.001 0.000 0.278 192 E C -0.088 176.581 176.600 0.115 0.000 1.032 192 E CA -0.368 56.051 56.400 0.032 0.000 0.854 192 E CB 0.657 30.381 29.700 0.039 0.000 1.046 192 E HN 0.540 nan 8.360 nan 0.000 0.409 193 R N 3.484 124.034 120.500 0.083 0.000 2.476 193 R HA 0.285 4.624 4.340 -0.001 0.000 0.305 193 R C -1.301 175.000 176.300 0.001 0.000 0.965 193 R CA -0.464 55.760 56.100 0.207 0.000 0.867 193 R CB 0.847 31.218 30.300 0.117 0.000 1.176 193 R HN 0.466 nan 8.270 nan 0.000 0.447 194 N N 2.617 121.186 118.700 -0.218 0.000 2.426 194 N HA 0.323 5.062 4.740 -0.001 0.000 0.275 194 N C -1.311 174.083 175.510 -0.193 0.000 1.019 194 N CA -0.650 52.244 53.050 -0.260 0.000 0.941 194 N CB 2.185 40.440 38.487 -0.386 0.000 1.123 194 N HN 0.170 nan 8.380 nan 0.000 0.486 195 V N 3.050 122.908 119.914 -0.093 0.000 2.604 195 V HA 0.377 4.496 4.120 -0.001 0.000 0.305 195 V C -0.372 175.701 176.094 -0.035 0.000 1.043 195 V CA -0.819 61.447 62.300 -0.057 0.000 0.888 195 V CB 1.908 33.730 31.823 -0.002 0.000 0.995 195 V HN 0.525 nan 8.190 nan 0.000 0.429 196 L N 5.584 126.771 121.223 -0.060 0.000 2.296 196 L HA 0.610 4.949 4.340 -0.001 0.000 0.286 196 L C -0.986 175.895 176.870 0.018 0.000 1.023 196 L CA -0.437 54.393 54.840 -0.016 0.000 0.812 196 L CB 1.058 43.086 42.059 -0.053 0.000 1.223 196 L HN 0.460 nan 8.230 nan 0.000 0.421 197 I N 5.531 126.140 120.570 0.064 0.000 2.330 197 I HA 0.196 4.365 4.170 -0.001 0.000 0.289 197 I C -0.650 175.559 176.117 0.152 0.000 1.001 197 I CA -0.194 61.160 61.300 0.090 0.000 1.193 197 I CB 0.991 39.031 38.000 0.066 0.000 1.345 197 I HN 0.493 nan 8.210 nan 0.000 0.461 198 F N 6.457 126.440 119.950 0.055 0.000 2.332 198 F HA 0.372 4.899 4.527 -0.001 0.000 0.368 198 F C -0.134 175.768 175.800 0.170 0.000 1.110 198 F CA -0.490 57.594 58.000 0.139 0.000 1.087 198 F CB 0.582 39.670 39.000 0.146 0.000 1.235 198 F HN 0.366 nan 8.300 nan 0.000 0.470 199 D N 6.631 127.051 120.400 0.034 0.000 2.441 199 D HA 0.241 4.881 4.640 -0.001 0.000 0.231 199 D C -1.666 174.713 176.300 0.133 0.000 1.073 199 D CA -0.312 53.744 54.000 0.093 0.000 0.850 199 D CB 1.191 42.023 40.800 0.054 0.000 1.062 199 D HN 0.477 nan 8.370 nan 0.000 0.524 200 L N 4.702 126.001 121.223 0.126 0.000 2.324 200 L HA 0.697 5.036 4.340 -0.001 0.000 0.274 200 L C 0.402 177.321 176.870 0.081 0.000 1.012 200 L CA -0.272 54.608 54.840 0.066 0.000 0.859 200 L CB 1.082 43.102 42.059 -0.067 0.000 1.224 200 L HN 0.404 nan 8.230 nan 0.000 0.429 201 G N 2.338 111.185 108.800 0.078 0.000 2.882 201 G HA2 0.403 4.362 3.960 -0.001 0.000 0.164 201 G HA3 0.403 4.362 3.960 -0.001 0.000 0.164 201 G C 0.696 175.633 174.900 0.060 0.000 1.429 201 G CA 0.052 45.199 45.100 0.079 0.000 1.059 201 G HN 0.659 nan 8.290 nan 0.000 0.581 202 G N -1.153 107.712 108.800 0.107 0.000 2.426 202 G HA2 0.319 4.278 3.960 -0.001 0.000 0.214 202 G HA3 0.319 4.278 3.960 -0.001 0.000 0.214 202 G C 1.154 176.085 174.900 0.052 0.000 1.156 202 G CA 1.491 46.660 45.100 0.115 0.000 0.802 202 G HN 1.149 nan 8.290 nan 0.000 0.534 203 G N -0.898 107.938 108.800 0.061 0.000 3.314 203 G HA2 0.360 4.319 3.960 -0.001 0.000 0.230 203 G HA3 0.360 4.319 3.960 -0.001 0.000 0.230 203 G C 0.317 175.228 174.900 0.018 0.000 1.058 203 G CA 0.833 45.956 45.100 0.039 0.000 0.926 203 G HN 0.633 nan 8.290 nan 0.000 0.564 204 T N -1.706 112.875 114.554 0.045 0.000 2.887 204 T HA 0.706 5.055 4.350 -0.001 0.000 0.288 204 T C -1.616 173.168 174.700 0.139 0.000 1.021 204 T CA -0.961 61.178 62.100 0.064 0.000 1.000 204 T CB 2.730 71.644 68.868 0.077 0.000 1.034 204 T HN 0.079 nan 8.240 nan 0.000 0.467 205 F N 1.865 121.773 119.950 -0.070 0.000 2.499 205 F HA 0.573 5.099 4.527 -0.001 0.000 0.333 205 F C -1.595 174.136 175.800 -0.115 0.000 1.138 205 F CA -1.722 56.206 58.000 -0.121 0.000 0.945 205 F CB 1.386 40.309 39.000 -0.128 0.000 1.181 205 F HN 0.627 nan 8.300 nan 0.000 0.435 206 D N 5.658 125.917 120.400 -0.236 0.000 2.629 206 D HA 0.452 5.092 4.640 -0.001 0.000 0.250 206 D C -1.125 174.922 176.300 -0.422 0.000 1.126 206 D CA -0.156 53.655 54.000 -0.314 0.000 0.852 206 D CB 3.003 43.775 40.800 -0.047 0.000 1.335 206 D HN 0.218 nan 8.370 nan 0.000 0.518 207 V N 1.648 121.296 119.914 -0.443 0.000 2.409 207 V HA 0.485 4.604 4.120 -0.001 0.000 0.291 207 V C -0.090 175.940 176.094 -0.106 0.000 1.020 207 V CA -0.440 61.696 62.300 -0.273 0.000 0.848 207 V CB 1.699 33.343 31.823 -0.298 0.000 0.990 207 V HN 0.469 nan 8.190 nan 0.000 0.430 208 S N 5.459 121.144 115.700 -0.026 0.000 2.538 208 S HA 0.692 5.161 4.470 -0.001 0.000 0.288 208 S C -0.599 174.022 174.600 0.035 0.000 1.108 208 S CA -0.473 57.733 58.200 0.010 0.000 0.971 208 S CB 1.709 64.921 63.200 0.019 0.000 1.041 208 S HN 0.550 nan 8.310 nan 0.000 0.483 209 I N 3.614 124.207 120.570 0.038 0.000 2.355 209 I HA 0.382 4.552 4.170 -0.001 0.000 0.288 209 I C -0.916 175.228 176.117 0.044 0.000 0.999 209 I CA -0.487 60.835 61.300 0.037 0.000 1.163 209 I CB 0.947 38.968 38.000 0.036 0.000 1.316 209 I HN 0.332 nan 8.210 nan 0.000 0.454 210 L N 5.802 127.056 121.223 0.052 0.000 2.325 210 L HA 0.560 4.899 4.340 -0.001 0.000 0.278 210 L C -0.189 176.688 176.870 0.011 0.000 1.023 210 L CA -0.523 54.366 54.840 0.082 0.000 0.811 210 L CB 1.964 44.140 42.059 0.195 0.000 1.249 210 L HN 0.463 nan 8.230 nan 0.000 0.431 211 T N 3.787 118.339 114.554 -0.004 0.000 2.786 211 T HA 0.606 4.955 4.350 -0.001 0.000 0.283 211 T C -0.225 174.405 174.700 -0.117 0.000 0.992 211 T CA -0.246 61.822 62.100 -0.052 0.000 0.954 211 T CB 0.957 69.810 68.868 -0.025 0.000 0.934 211 T HN 0.268 nan 8.240 nan 0.000 0.440 212 I N 3.027 123.478 120.570 -0.197 0.000 2.378 212 I HA 0.520 4.689 4.170 -0.001 0.000 0.291 212 I C 0.043 176.050 176.117 -0.183 0.000 0.992 212 I CA -0.685 60.411 61.300 -0.340 0.000 1.154 212 I CB 1.763 39.404 38.000 -0.599 0.000 1.315 212 I HN 0.547 nan 8.210 nan 0.000 0.448 213 E N 5.092 125.206 120.200 -0.144 0.000 2.274 213 E HA 0.240 4.590 4.350 -0.001 0.000 0.269 213 E C -0.936 175.626 176.600 -0.062 0.000 0.891 213 E CA -0.426 55.928 56.400 -0.076 0.000 0.784 213 E CB 1.114 30.790 29.700 -0.040 0.000 1.225 213 E HN 0.601 nan 8.360 nan 0.000 0.412 214 D N 3.513 123.883 120.400 -0.050 0.000 2.772 214 D HA -0.205 4.434 4.640 -0.001 0.000 0.233 214 D C 0.718 177.004 176.300 -0.023 0.000 1.143 214 D CA 2.340 56.322 54.000 -0.029 0.000 0.700 214 D CB -1.026 39.766 40.800 -0.013 0.000 1.076 214 D HN 0.960 nan 8.370 nan 0.000 0.430 215 G N -1.645 107.124 108.800 -0.052 0.000 2.179 215 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.260 215 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.260 215 G C 0.259 175.182 174.900 0.037 0.000 0.977 215 G CA 0.204 45.297 45.100 -0.012 0.000 0.641 215 G HN 0.479 nan 8.290 nan 0.000 0.533 216 I N 1.322 121.888 120.570 -0.007 0.000 2.321 216 I HA 0.614 4.783 4.170 -0.001 0.000 0.291 216 I C 0.160 176.290 176.117 0.023 0.000 0.998 216 I CA -1.201 60.142 61.300 0.072 0.000 1.227 216 I CB 0.789 38.818 38.000 0.047 0.000 1.368 216 I HN 0.005 nan 8.210 nan 0.000 0.466 217 F N 4.507 124.463 119.950 0.009 0.000 2.375 217 F HA 0.467 4.993 4.527 -0.001 0.000 0.333 217 F C 0.647 176.452 175.800 0.009 0.000 1.104 217 F CA -0.437 57.569 58.000 0.009 0.000 1.149 217 F CB 0.836 39.840 39.000 0.007 0.000 1.190 217 F HN 0.393 nan 8.300 nan 0.000 0.533 218 E N 1.823 122.129 120.200 0.177 0.000 2.302 218 E HA 0.341 4.690 4.350 -0.001 0.000 0.263 218 E C -1.799 174.862 176.600 0.103 0.000 0.897 218 E CA -0.499 55.966 56.400 0.108 0.000 0.809 218 E CB 1.556 31.288 29.700 0.054 0.000 1.270 218 E HN 0.393 nan 8.360 nan 0.000 0.410 219 V N 6.370 126.341 119.914 0.096 0.000 2.364 219 V HA 0.049 4.168 4.120 -0.001 0.000 0.252 219 V C 1.349 177.477 176.094 0.056 0.000 1.075 219 V CA 0.275 62.622 62.300 0.078 0.000 1.033 219 V CB 0.399 32.260 31.823 0.064 0.000 1.116 219 V HN 0.691 nan 8.190 nan 0.000 0.488 220 K N 1.919 122.347 120.400 0.047 0.000 2.217 220 K HA 0.068 4.388 4.320 -0.001 0.000 0.202 220 K C 0.820 177.440 176.600 0.032 0.000 1.051 220 K CA 0.678 56.986 56.287 0.034 0.000 0.952 220 K CB 0.288 32.802 32.500 0.024 0.000 0.736 220 K HN 0.619 nan 8.250 nan 0.000 0.453 221 S N -0.350 115.371 115.700 0.034 0.000 2.565 221 S HA 0.265 4.735 4.470 -0.001 0.000 0.274 221 S C -1.561 173.053 174.600 0.024 0.000 1.144 221 S CA -0.787 57.430 58.200 0.028 0.000 0.849 221 S CB 1.844 65.060 63.200 0.027 0.000 1.103 221 S HN 0.219 nan 8.310 nan 0.000 0.455 222 T N 0.257 114.819 114.554 0.012 0.000 2.923 222 T HA 0.938 5.287 4.350 -0.001 0.000 0.311 222 T C -0.443 174.230 174.700 -0.045 0.000 1.183 222 T CA -0.089 62.008 62.100 -0.005 0.000 1.020 222 T CB 1.153 70.044 68.868 0.038 0.000 1.165 222 T HN 1.571 nan 8.240 nan 0.000 0.482 223 A N 0.517 123.272 122.820 -0.107 0.000 2.524 223 A HA 1.084 5.403 4.320 -0.001 0.000 0.303 223 A C 0.188 177.593 177.584 -0.299 0.000 1.195 223 A CA -0.156 51.785 52.037 -0.161 0.000 0.651 223 A CB 0.845 19.766 19.000 -0.132 0.000 1.323 223 A HN 2.530 nan 8.150 nan 0.000 0.479 224 G N -0.971 107.619 108.800 -0.351 0.000 2.260 224 G HA2 0.468 4.428 3.960 -0.001 0.000 0.250 224 G HA3 0.468 4.428 3.960 -0.001 0.000 0.250 224 G C -2.197 172.563 174.900 -0.234 0.000 1.340 224 G CA 0.288 45.055 45.100 -0.556 0.000 1.056 224 G HN 1.359 nan 8.290 nan 0.000 0.471 225 D N -0.714 119.620 120.400 -0.111 0.000 2.891 225 D HA 0.523 5.162 4.640 -0.001 0.000 0.224 225 D C 1.487 177.795 176.300 0.013 0.000 1.321 225 D CA 0.489 54.502 54.000 0.021 0.000 0.929 225 D CB 1.471 42.362 40.800 0.152 0.000 1.551 225 D HN 0.727 nan 8.370 nan 0.000 0.574 226 T N -0.178 114.350 114.554 -0.043 0.000 3.007 226 T HA -0.065 4.285 4.350 -0.001 0.000 0.270 226 T C 0.763 175.273 174.700 -0.317 0.000 1.107 226 T CA 0.963 62.974 62.100 -0.148 0.000 1.118 226 T CB -0.133 68.631 68.868 -0.173 0.000 0.889 226 T HN 0.446 nan 8.240 nan 0.000 0.506 227 H N 0.426 119.511 119.070 0.026 0.000 2.551 227 H HA 0.474 5.029 4.556 -0.001 0.000 0.238 227 H C -0.761 174.568 175.328 0.001 0.000 1.345 227 H CA -0.490 55.566 56.048 0.012 0.000 1.105 227 H CB 0.424 30.173 29.762 -0.020 0.000 1.805 227 H HN 0.214 nan 8.280 nan 0.000 0.553 228 L N 0.874 122.134 121.223 0.063 0.000 2.580 228 L HA 0.619 4.958 4.340 -0.001 0.000 0.266 228 L C -0.881 175.939 176.870 -0.084 0.000 0.955 228 L CA -0.084 54.758 54.840 0.004 0.000 0.886 228 L CB 1.554 43.661 42.059 0.081 0.000 1.263 228 L HN 0.558 nan 8.230 nan 0.000 0.406 229 G N 1.990 110.632 108.800 -0.262 0.000 2.561 229 G HA2 0.380 4.339 3.960 -0.001 0.000 0.310 229 G HA3 0.380 4.339 3.960 -0.001 0.000 0.310 229 G C 0.454 174.969 174.900 -0.642 0.000 1.292 229 G CA 0.063 44.963 45.100 -0.334 0.000 0.811 229 G HN 0.693 nan 8.290 nan 0.000 0.482 230 G N -0.386 108.196 108.800 -0.364 0.000 2.475 230 G HA2 -0.142 3.817 3.960 -0.001 0.000 0.220 230 G HA3 -0.142 3.817 3.960 -0.001 0.000 0.220 230 G C 1.226 176.054 174.900 -0.119 0.000 1.125 230 G CA 1.721 46.695 45.100 -0.211 0.000 0.755 230 G HN 0.668 nan 8.290 nan 0.000 0.565 231 E N 0.398 120.548 120.200 -0.084 0.000 2.204 231 E HA -0.086 4.263 4.350 -0.001 0.000 0.194 231 E C 1.971 178.561 176.600 -0.017 0.000 0.989 231 E CA 1.116 57.515 56.400 -0.002 0.000 0.824 231 E CB -0.089 29.627 29.700 0.027 0.000 0.756 231 E HN 0.508 nan 8.360 nan 0.000 0.477 232 D N -0.111 120.203 120.400 -0.143 0.000 2.183 232 D HA -0.109 4.530 4.640 -0.001 0.000 0.203 232 D C 1.299 177.656 176.300 0.095 0.000 0.969 232 D CA 0.707 54.663 54.000 -0.073 0.000 0.842 232 D CB -0.009 40.705 40.800 -0.144 0.000 0.957 232 D HN 0.104 nan 8.370 nan 0.000 0.484 233 F N 1.317 121.328 119.950 0.103 0.000 2.206 233 F HA -0.039 4.488 4.527 -0.001 0.000 0.298 233 F C 1.958 177.868 175.800 0.182 0.000 1.090 233 F CA 0.539 58.613 58.000 0.124 0.000 1.323 233 F CB -0.802 38.368 39.000 0.283 0.000 1.028 233 F HN -0.095 nan 8.300 nan 0.000 0.492 234 D N 0.156 120.759 120.400 0.338 0.000 2.097 234 D HA -0.153 4.486 4.640 -0.001 0.000 0.195 234 D C 1.888 178.311 176.300 0.205 0.000 0.989 234 D CA 1.067 55.225 54.000 0.263 0.000 0.827 234 D CB -0.567 40.344 40.800 0.184 0.000 0.966 234 D HN 0.164 nan 8.370 nan 0.000 0.456 235 N N 0.816 119.606 118.700 0.150 0.000 2.205 235 N HA -0.120 4.619 4.740 -0.001 0.000 0.186 235 N C 1.742 177.315 175.510 0.106 0.000 1.015 235 N CA 0.595 53.712 53.050 0.110 0.000 0.862 235 N CB -0.091 38.437 38.487 0.069 0.000 0.986 235 N HN 0.161 nan 8.380 nan 0.000 0.429 236 R N 0.523 121.087 120.500 0.106 0.000 2.092 236 R HA 0.085 4.424 4.340 -0.001 0.000 0.231 236 R C 2.148 178.486 176.300 0.064 0.000 1.119 236 R CA 0.688 56.818 56.100 0.050 0.000 0.970 236 R CB -0.424 29.865 30.300 -0.018 0.000 0.864 236 R HN 0.394 nan 8.270 nan 0.000 0.440 237 M N -0.124 119.555 119.600 0.132 0.000 2.156 237 M HA -0.113 4.366 4.480 -0.001 0.000 0.264 237 M C 2.316 178.747 176.300 0.217 0.000 1.067 237 M CA 1.181 56.568 55.300 0.144 0.000 1.131 237 M CB -0.248 32.530 32.600 0.296 0.000 1.368 237 M HN -0.142 nan 8.290 nan 0.000 0.416 238 V N 1.175 121.237 119.914 0.247 0.000 2.237 238 V HA -0.307 3.812 4.120 -0.001 0.000 0.245 238 V C 1.672 177.876 176.094 0.184 0.000 1.046 238 V CA 2.360 64.812 62.300 0.253 0.000 1.007 238 V CB -1.031 30.894 31.823 0.171 0.000 0.638 238 V HN 0.514 nan 8.190 nan 0.000 0.445 239 N N -0.699 118.071 118.700 0.118 0.000 2.149 239 N HA -0.252 4.487 4.740 -0.001 0.000 0.188 239 N C 1.835 177.388 175.510 0.072 0.000 1.019 239 N CA 1.506 54.602 53.050 0.076 0.000 0.857 239 N CB -0.296 38.222 38.487 0.051 0.000 0.997 239 N HN 0.712 nan 8.380 nan 0.000 0.426 240 H N -0.394 118.650 119.070 -0.043 0.000 2.357 240 H HA -0.029 4.526 4.556 -0.001 0.000 0.301 240 H C 1.288 176.566 175.328 -0.083 0.000 1.082 240 H CA 1.531 57.497 56.048 -0.137 0.000 1.342 240 H CB -0.144 29.435 29.762 -0.306 0.000 1.389 240 H HN 0.142 nan 8.280 nan 0.000 0.511 241 F N -0.106 119.881 119.950 0.062 0.000 2.367 241 F HA 0.059 4.585 4.527 -0.002 0.000 0.298 241 F C 2.277 178.117 175.800 0.068 0.000 1.094 241 F CA 0.443 58.521 58.000 0.130 0.000 1.409 241 F CB -0.319 38.907 39.000 0.377 0.000 1.064 241 F HN 0.218 nan 8.300 nan 0.000 0.528 242 I N -0.382 120.288 120.570 0.166 0.000 2.226 242 I HA -0.308 3.861 4.170 -0.001 0.000 0.245 242 I C 2.586 178.729 176.117 0.044 0.000 1.100 242 I CA 1.251 62.576 61.300 0.041 0.000 1.374 242 I CB -0.614 37.390 38.000 0.007 0.000 1.057 242 I HN 0.083 nan 8.210 nan 0.000 0.413 243 A N 0.206 123.037 122.820 0.018 0.000 1.898 243 A HA -0.262 4.057 4.320 -0.001 0.000 0.216 243 A C 2.293 179.883 177.584 0.010 0.000 1.181 243 A CA 1.861 53.896 52.037 -0.004 0.000 0.620 243 A CB -0.602 18.376 19.000 -0.036 0.000 0.819 243 A HN 0.501 nan 8.150 nan 0.000 0.442 244 E N -1.421 118.793 120.200 0.025 0.000 2.110 244 E HA -0.197 4.152 4.350 -0.001 0.000 0.193 244 E C 1.739 178.421 176.600 0.136 0.000 0.988 244 E CA 1.144 57.608 56.400 0.106 0.000 0.804 244 E CB -0.261 29.595 29.700 0.260 0.000 0.745 244 E HN 0.573 nan 8.360 nan 0.000 0.458 245 F N 1.523 121.440 119.950 -0.054 0.000 2.171 245 F HA -0.120 4.406 4.527 -0.001 0.000 0.300 245 F C 2.250 177.999 175.800 -0.085 0.000 1.090 245 F CA 1.518 59.394 58.000 -0.205 0.000 1.293 245 F CB 0.055 38.763 39.000 -0.488 0.000 1.013 245 F HN -0.110 nan 8.300 nan 0.000 0.486 246 K N -0.319 120.134 120.400 0.088 0.000 2.148 246 K HA -0.147 4.173 4.320 -0.001 0.000 0.204 246 K C 2.292 178.869 176.600 -0.038 0.000 1.050 246 K CA 1.017 57.324 56.287 0.034 0.000 0.942 246 K CB 0.014 32.533 32.500 0.032 0.000 0.724 246 K HN 0.227 nan 8.250 nan 0.000 0.446 247 R N 0.352 120.819 120.500 -0.055 0.000 2.055 247 R HA -0.065 4.274 4.340 -0.001 0.000 0.228 247 R C 2.209 178.419 176.300 -0.150 0.000 1.143 247 R CA 1.512 57.568 56.100 -0.073 0.000 0.945 247 R CB -0.063 30.210 30.300 -0.045 0.000 0.841 247 R HN 0.058 nan 8.270 nan 0.000 0.429 248 K N -0.576 119.667 120.400 -0.262 0.000 2.097 248 K HA -0.132 4.187 4.320 -0.001 0.000 0.205 248 K C 1.129 177.334 176.600 -0.659 0.000 1.050 248 K CA 1.454 57.447 56.287 -0.488 0.000 0.938 248 K CB -0.020 32.078 32.500 -0.670 0.000 0.718 248 K HN 0.423 nan 8.250 nan 0.000 0.442 249 H N 0.321 119.196 119.070 -0.325 0.000 2.674 249 H HA 0.152 4.707 4.556 -0.001 0.000 0.274 249 H C -0.591 174.645 175.328 -0.153 0.000 1.121 249 H CA -0.502 55.357 56.048 -0.315 0.000 1.132 249 H CB 0.640 30.017 29.762 -0.641 0.000 1.606 249 H HN 0.022 nan 8.280 nan 0.000 0.558 250 K N 0.446 120.821 120.400 -0.042 0.000 3.213 250 K HA -0.269 4.050 4.320 -0.001 0.000 0.266 250 K C -0.865 175.778 176.600 0.071 0.000 0.911 250 K CA 0.784 57.079 56.287 0.013 0.000 0.684 250 K CB -1.810 30.696 32.500 0.010 0.000 1.402 250 K HN 0.254 nan 8.250 nan 0.000 0.465 251 K N 0.823 121.296 120.400 0.121 0.000 2.422 251 K HA 0.325 4.645 4.320 -0.001 0.000 0.251 251 K C -1.470 175.183 176.600 0.089 0.000 0.933 251 K CA -0.683 55.707 56.287 0.172 0.000 0.798 251 K CB 1.775 34.493 32.500 0.363 0.000 1.238 251 K HN 0.256 nan 8.250 nan 0.000 0.428 252 D N 2.835 123.211 120.400 -0.040 0.000 2.473 252 D HA 0.158 4.798 4.640 -0.001 0.000 0.226 252 D C 0.769 176.854 176.300 -0.358 0.000 1.089 252 D CA -0.421 53.505 54.000 -0.124 0.000 0.883 252 D CB 0.355 41.121 40.800 -0.057 0.000 1.029 252 D HN 0.587 nan 8.370 nan 0.000 0.517 253 I N 0.459 120.701 120.570 -0.548 0.000 3.444 253 I HA 0.008 4.177 4.170 -0.001 0.000 0.287 253 I C 1.203 177.095 176.117 -0.375 0.000 1.302 253 I CA -0.052 60.752 61.300 -0.827 0.000 1.368 253 I CB 0.019 37.460 38.000 -0.931 0.000 1.048 253 I HN 0.107 nan 8.210 nan 0.000 0.487 254 S N 2.601 118.168 115.700 -0.222 0.000 2.372 254 S HA -0.263 4.206 4.470 -0.001 0.000 0.227 254 S C 1.739 176.303 174.600 -0.060 0.000 1.044 254 S CA 2.378 60.514 58.200 -0.107 0.000 1.050 254 S CB -0.459 62.702 63.200 -0.064 0.000 0.901 254 S HN 0.768 nan 8.310 nan 0.000 0.447 255 E N 2.208 122.381 120.200 -0.045 0.000 2.153 255 E HA -0.085 4.264 4.350 -0.001 0.000 0.194 255 E C 0.750 177.370 176.600 0.035 0.000 0.988 255 E CA 0.652 57.057 56.400 0.009 0.000 0.811 255 E CB -0.602 29.118 29.700 0.034 0.000 0.746 255 E HN 0.359 nan 8.360 nan 0.000 0.466 256 N N 1.279 120.003 118.700 0.041 0.000 2.402 256 N HA 0.014 4.753 4.740 -0.001 0.000 0.259 256 N C -0.132 175.404 175.510 0.045 0.000 1.167 256 N CA -0.025 53.078 53.050 0.088 0.000 0.949 256 N CB 0.607 39.221 38.487 0.211 0.000 1.212 256 N HN -0.043 nan 8.380 nan 0.000 0.493 257 K N 2.581 123.012 120.400 0.052 0.000 2.103 257 K HA -0.135 4.184 4.320 -0.001 0.000 0.207 257 K C 1.795 178.424 176.600 0.050 0.000 1.048 257 K CA 1.132 57.449 56.287 0.051 0.000 0.930 257 K CB 0.002 32.540 32.500 0.063 0.000 0.716 257 K HN 0.487 nan 8.250 nan 0.000 0.444 258 R N 0.474 121.006 120.500 0.053 0.000 2.092 258 R HA -0.053 4.286 4.340 -0.001 0.000 0.231 258 R C 2.128 178.449 176.300 0.036 0.000 1.119 258 R CA 1.345 57.474 56.100 0.048 0.000 0.970 258 R CB -0.235 30.094 30.300 0.048 0.000 0.864 258 R HN 0.222 nan 8.270 nan 0.000 0.440 259 A N 0.468 123.306 122.820 0.031 0.000 1.877 259 A HA -0.099 4.221 4.320 -0.001 0.000 0.216 259 A C 2.257 179.825 177.584 -0.027 0.000 1.186 259 A CA 1.626 53.658 52.037 -0.007 0.000 0.620 259 A CB -0.593 18.385 19.000 -0.037 0.000 0.822 259 A HN 0.221 nan 8.150 nan 0.000 0.443 260 V N -0.304 119.598 119.914 -0.020 0.000 2.343 260 V HA -0.252 3.867 4.120 -0.001 0.000 0.247 260 V C 2.632 178.745 176.094 0.031 0.000 1.051 260 V CA 2.326 64.625 62.300 -0.002 0.000 1.036 260 V CB -0.785 31.041 31.823 0.005 0.000 0.654 260 V HN 0.545 nan 8.190 nan 0.000 0.451 261 R N -0.506 120.016 120.500 0.037 0.000 2.092 261 R HA -0.069 4.271 4.340 -0.001 0.000 0.231 261 R C 2.590 178.911 176.300 0.036 0.000 1.119 261 R CA 1.192 57.317 56.100 0.043 0.000 0.970 261 R CB -0.154 30.175 30.300 0.050 0.000 0.864 261 R HN 0.440 nan 8.270 nan 0.000 0.440 262 R N -0.074 120.445 120.500 0.032 0.000 2.092 262 R HA -0.112 4.227 4.340 -0.001 0.000 0.231 262 R C 2.140 178.464 176.300 0.040 0.000 1.119 262 R CA 0.856 56.975 56.100 0.031 0.000 0.970 262 R CB -0.323 29.995 30.300 0.030 0.000 0.864 262 R HN 0.163 nan 8.270 nan 0.000 0.440 263 L N 1.148 122.399 121.223 0.047 0.000 2.109 263 L HA -0.073 4.267 4.340 -0.001 0.000 0.207 263 L C 2.435 179.366 176.870 0.102 0.000 1.086 263 L CA 1.553 56.441 54.840 0.079 0.000 0.760 263 L CB -0.393 41.717 42.059 0.085 0.000 0.910 263 L HN -0.034 nan 8.230 nan 0.000 0.437 264 R N -1.252 119.302 120.500 0.088 0.000 2.081 264 R HA -0.150 4.189 4.340 -0.001 0.000 0.235 264 R C 1.985 178.331 176.300 0.077 0.000 1.131 264 R CA 1.982 58.140 56.100 0.096 0.000 0.960 264 R CB -0.353 29.992 30.300 0.074 0.000 0.856 264 R HN 0.389 nan 8.270 nan 0.000 0.436 265 T N 0.520 115.102 114.554 0.047 0.000 2.788 265 T HA -0.113 4.236 4.350 -0.001 0.000 0.268 265 T C 1.779 176.496 174.700 0.029 0.000 1.044 265 T CA 1.309 63.425 62.100 0.027 0.000 1.139 265 T CB -0.235 68.637 68.868 0.007 0.000 0.867 265 T HN 0.434 nan 8.240 nan 0.000 0.454 266 A N 0.523 123.362 122.820 0.032 0.000 1.898 266 A HA -0.103 4.216 4.320 -0.001 0.000 0.216 266 A C 2.694 180.298 177.584 0.034 0.000 1.181 266 A CA 1.380 53.424 52.037 0.011 0.000 0.620 266 A CB -1.259 17.737 19.000 -0.007 0.000 0.819 266 A HN 0.624 nan 8.150 nan 0.000 0.442 267 C N -0.931 118.427 119.300 0.096 0.000 2.446 267 C HA -0.067 4.392 4.460 -0.001 0.000 0.277 267 C C 2.683 177.738 174.990 0.107 0.000 1.275 267 C CA 1.106 60.219 59.018 0.159 0.000 1.727 267 C CB -0.930 26.963 27.740 0.255 0.000 2.010 267 C HN 0.686 nan 8.230 nan 0.000 0.486 268 E N 1.046 121.302 120.200 0.093 0.000 2.085 268 E HA -0.227 4.122 4.350 -0.001 0.000 0.194 268 E C 2.344 178.959 176.600 0.026 0.000 0.994 268 E CA 1.246 57.691 56.400 0.076 0.000 0.801 268 E CB -0.364 29.380 29.700 0.073 0.000 0.743 268 E HN 0.580 nan 8.360 nan 0.000 0.453 269 R N -0.321 120.186 120.500 0.010 0.000 2.090 269 R HA -0.036 4.303 4.340 -0.001 0.000 0.228 269 R C 2.277 178.552 176.300 -0.041 0.000 1.110 269 R CA 1.057 57.146 56.100 -0.018 0.000 0.973 269 R CB -0.145 30.143 30.300 -0.021 0.000 0.869 269 R HN 0.136 nan 8.270 nan 0.000 0.440 270 A N 1.286 124.086 122.820 -0.034 0.000 1.930 270 A HA -0.186 4.133 4.320 -0.001 0.000 0.217 270 A C 2.034 179.535 177.584 -0.139 0.000 1.175 270 A CA 1.452 53.454 52.037 -0.059 0.000 0.627 270 A CB -0.426 18.571 19.000 -0.005 0.000 0.815 270 A HN 0.324 nan 8.150 nan 0.000 0.443 271 K N -0.185 120.115 120.400 -0.167 0.000 2.032 271 K HA -0.193 4.126 4.320 -0.001 0.000 0.209 271 K C 2.226 178.675 176.600 -0.252 0.000 1.048 271 K CA 1.600 57.674 56.287 -0.356 0.000 0.927 271 K CB -0.212 32.191 32.500 -0.163 0.000 0.712 271 K HN 0.463 nan 8.250 nan 0.000 0.441 272 R N -0.286 120.141 120.500 -0.121 0.000 2.096 272 R HA -0.076 4.264 4.340 -0.001 0.000 0.235 272 R C 2.307 178.552 176.300 -0.091 0.000 1.127 272 R CA 1.770 57.819 56.100 -0.085 0.000 0.968 272 R CB -0.398 29.867 30.300 -0.059 0.000 0.861 272 R HN 0.263 nan 8.270 nan 0.000 0.440 273 T N 1.428 115.924 114.554 -0.098 0.000 2.821 273 T HA -0.058 4.291 4.350 -0.001 0.000 0.267 273 T C 1.570 176.214 174.700 -0.093 0.000 1.046 273 T CA 0.745 62.796 62.100 -0.082 0.000 1.139 273 T CB -0.064 68.760 68.868 -0.073 0.000 0.871 273 T HN -0.008 nan 8.240 nan 0.000 0.454 274 L N 1.469 122.603 121.223 -0.149 0.000 2.353 274 L HA 0.064 4.403 4.340 -0.001 0.000 0.220 274 L C 2.425 179.240 176.870 -0.093 0.000 1.133 274 L CA 1.216 55.965 54.840 -0.152 0.000 0.798 274 L CB -1.194 40.672 42.059 -0.321 0.000 0.922 274 L HN 0.180 nan 8.230 nan 0.000 0.445 275 S N -2.259 113.389 115.700 -0.086 0.000 2.489 275 S HA -0.040 4.429 4.470 -0.001 0.000 0.228 275 S C 2.016 176.598 174.600 -0.030 0.000 0.995 275 S CA 1.004 59.179 58.200 -0.042 0.000 0.934 275 S CB 0.137 63.316 63.200 -0.036 0.000 0.771 275 S HN 0.427 nan 8.310 nan 0.000 0.522 276 S N -0.212 115.466 115.700 -0.036 0.000 2.589 276 S HA 0.362 4.831 4.470 -0.001 0.000 0.235 276 S C 0.260 174.846 174.600 -0.023 0.000 1.051 276 S CA -0.369 57.815 58.200 -0.026 0.000 0.978 276 S CB 0.331 63.515 63.200 -0.027 0.000 0.929 276 S HN 0.300 nan 8.310 nan 0.000 0.523 277 S N 0.386 116.069 115.700 -0.029 0.000 2.634 277 S HA 0.383 4.852 4.470 -0.001 0.000 0.296 277 S C 0.663 175.253 174.600 -0.017 0.000 1.104 277 S CA -0.362 57.825 58.200 -0.022 0.000 0.920 277 S CB 1.725 64.909 63.200 -0.027 0.000 1.111 277 S HN 0.412 nan 8.310 nan 0.000 0.493 278 T N -1.504 113.046 114.554 -0.007 0.000 3.107 278 T HA 0.220 4.569 4.350 -0.001 0.000 0.249 278 T C 0.195 174.900 174.700 0.008 0.000 1.096 278 T CA 0.035 62.138 62.100 0.005 0.000 1.012 278 T CB -0.508 68.366 68.868 0.009 0.000 0.977 278 T HN 0.730 nan 8.240 nan 0.000 0.527 279 Q N -0.500 119.299 119.800 -0.002 0.000 2.578 279 Q HA 0.718 5.057 4.340 -0.001 0.000 0.284 279 Q C -2.082 173.910 176.000 -0.013 0.000 0.960 279 Q CA -1.497 54.309 55.803 0.004 0.000 0.809 279 Q CB 1.412 30.158 28.738 0.013 0.000 1.462 279 Q HN 0.199 nan 8.270 nan 0.000 0.392 280 A N 0.909 123.725 122.820 -0.008 0.000 2.549 280 A HA 0.801 5.121 4.320 -0.001 0.000 0.297 280 A C -0.937 176.629 177.584 -0.030 0.000 1.061 280 A CA -0.341 51.679 52.037 -0.028 0.000 0.690 280 A CB 1.993 20.966 19.000 -0.045 0.000 1.287 280 A HN 0.969 nan 8.150 nan 0.000 0.402 281 S N 1.361 117.021 115.700 -0.066 0.000 2.578 281 S HA 0.756 5.225 4.470 -0.001 0.000 0.283 281 S C -0.329 174.173 174.600 -0.163 0.000 1.195 281 S CA -0.603 57.531 58.200 -0.109 0.000 1.050 281 S CB 0.963 64.090 63.200 -0.122 0.000 1.012 281 S HN 0.521 nan 8.310 nan 0.000 0.511 282 I N 2.306 122.729 120.570 -0.246 0.000 2.359 282 I HA 0.368 4.537 4.170 -0.001 0.000 0.284 282 I C 0.168 176.068 176.117 -0.362 0.000 1.018 282 I CA -0.052 61.063 61.300 -0.308 0.000 1.173 282 I CB 0.949 38.647 38.000 -0.503 0.000 1.326 282 I HN 0.875 nan 8.210 nan 0.000 0.462 283 E N 8.430 128.417 120.200 -0.355 0.000 2.121 283 E HA 0.428 4.778 4.350 -0.001 0.000 0.255 283 E C -1.259 175.186 176.600 -0.259 0.000 0.906 283 E CA -0.399 55.654 56.400 -0.578 0.000 0.745 283 E CB 1.028 30.293 29.700 -0.726 0.000 1.155 283 E HN 0.529 nan 8.360 nan 0.000 0.424 284 I N 3.799 124.365 120.570 -0.006 0.000 2.382 284 I HA 0.209 4.378 4.170 -0.001 0.000 0.285 284 I C -0.286 176.008 176.117 0.294 0.000 1.007 284 I CA -0.920 60.462 61.300 0.137 0.000 1.142 284 I CB 1.425 39.520 38.000 0.159 0.000 1.289 284 I HN 0.249 nan 8.210 nan 0.000 0.453 285 D N 4.569 125.109 120.400 0.234 0.000 2.390 285 D HA 0.009 4.648 4.640 -0.001 0.000 0.249 285 D C 0.656 177.042 176.300 0.143 0.000 1.144 285 D CA 0.542 54.675 54.000 0.222 0.000 0.880 285 D CB 1.277 42.172 40.800 0.159 0.000 1.182 285 D HN 0.573 nan 8.370 nan 0.000 0.451 286 S N 1.455 117.227 115.700 0.121 0.000 3.484 286 S HA -0.214 4.255 4.470 -0.001 0.000 0.384 286 S C 0.935 175.585 174.600 0.083 0.000 0.932 286 S CA -0.170 58.078 58.200 0.080 0.000 1.293 286 S CB -0.863 62.364 63.200 0.045 0.000 0.919 286 S HN 0.475 nan 8.310 nan 0.000 0.540 287 L N 2.808 124.100 121.223 0.115 0.000 1.973 287 L HA 0.300 4.639 4.340 -0.001 0.000 0.208 287 L C 0.584 177.484 176.870 0.051 0.000 1.073 287 L CA 1.956 56.829 54.840 0.055 0.000 0.746 287 L CB -0.133 41.926 42.059 -0.000 0.000 0.891 287 L HN 0.741 nan 8.230 nan 0.000 0.433 288 Y N 0.490 120.715 120.300 -0.124 0.000 2.350 288 Y HA 0.378 4.927 4.550 -0.002 0.000 0.338 288 Y C 0.724 176.622 175.900 -0.003 0.000 0.961 288 Y CA -0.959 57.077 58.100 -0.106 0.000 1.100 288 Y CB 0.968 39.306 38.460 -0.204 0.000 1.179 288 Y HN 0.565 nan 8.280 nan 0.000 0.454 289 E N 2.771 122.768 120.200 -0.339 0.000 3.171 289 E HA -0.309 4.040 4.350 -0.001 0.000 0.412 289 E C 0.555 177.100 176.600 -0.092 0.000 1.516 289 E CA 1.484 57.731 56.400 -0.255 0.000 1.196 289 E CB -1.464 28.090 29.700 -0.243 0.000 1.522 289 E HN 0.853 nan 8.360 nan 0.000 0.487 290 G N 0.588 109.361 108.800 -0.046 0.000 3.829 290 G HA2 0.446 4.405 3.960 -0.001 0.000 0.279 290 G HA3 0.446 4.405 3.960 -0.001 0.000 0.279 290 G C 0.047 174.947 174.900 -0.002 0.000 1.008 290 G CA -0.278 44.811 45.100 -0.018 0.000 0.840 290 G HN 0.174 nan 8.290 nan 0.000 0.474 291 I N 2.334 122.919 120.570 0.025 0.000 2.396 291 I HA 0.183 4.352 4.170 -0.001 0.000 0.289 291 I C -0.651 175.525 176.117 0.098 0.000 1.056 291 I CA -0.594 60.705 61.300 -0.001 0.000 1.365 291 I CB 0.951 38.914 38.000 -0.062 0.000 1.407 291 I HN -0.051 nan 8.210 nan 0.000 0.509 292 D N 6.359 126.788 120.400 0.048 0.000 2.308 292 D HA 0.129 4.768 4.640 -0.001 0.000 0.251 292 D C -0.582 175.915 176.300 0.328 0.000 1.127 292 D CA -0.026 54.053 54.000 0.133 0.000 0.876 292 D CB 1.640 42.368 40.800 -0.120 0.000 1.176 292 D HN 0.228 nan 8.370 nan 0.000 0.446 293 F N 3.721 123.861 119.950 0.317 0.000 2.303 293 F HA 0.203 4.729 4.527 -0.002 0.000 0.368 293 F C -1.271 174.791 175.800 0.437 0.000 1.105 293 F CA -1.028 57.201 58.000 0.382 0.000 1.153 293 F CB -0.106 39.110 39.000 0.360 0.000 1.362 293 F HN 0.125 nan 8.300 nan 0.000 0.511 294 Y N 3.680 123.940 120.300 -0.067 0.000 2.331 294 Y HA 0.567 5.116 4.550 -0.001 0.000 0.338 294 Y C 0.664 176.358 175.900 -0.342 0.000 0.976 294 Y CA -0.856 57.128 58.100 -0.193 0.000 1.137 294 Y CB 1.476 39.902 38.460 -0.057 0.000 1.172 294 Y HN 0.574 nan 8.280 nan 0.000 0.478 295 T N 0.991 115.344 114.554 -0.335 0.000 2.630 295 T HA 0.772 5.121 4.350 -0.001 0.000 0.300 295 T C -1.332 173.249 174.700 -0.199 0.000 1.261 295 T CA -0.212 61.706 62.100 -0.303 0.000 1.060 295 T CB 0.920 69.454 68.868 -0.558 0.000 1.670 295 T HN 0.631 nan 8.240 nan 0.000 0.473 296 S N -0.052 115.619 115.700 -0.049 0.000 2.587 296 S HA 0.746 5.215 4.470 -0.001 0.000 0.269 296 S C -1.930 172.800 174.600 0.218 0.000 1.154 296 S CA -0.856 57.367 58.200 0.039 0.000 0.824 296 S CB 0.801 64.009 63.200 0.015 0.000 1.118 296 S HN 0.852 nan 8.310 nan 0.000 0.462 297 I N 0.362 121.055 120.570 0.206 0.000 2.934 297 I HA 0.808 4.977 4.170 -0.001 0.000 0.306 297 I C 0.176 176.356 176.117 0.105 0.000 1.110 297 I CA -0.769 60.658 61.300 0.212 0.000 1.019 297 I CB 1.873 40.028 38.000 0.258 0.000 1.227 297 I HN 0.927 nan 8.210 nan 0.000 0.434 298 T N -1.079 113.525 114.554 0.083 0.000 2.950 298 T HA 0.500 4.849 4.350 -0.001 0.000 0.288 298 T C 0.790 175.539 174.700 0.082 0.000 1.035 298 T CA -0.729 61.407 62.100 0.060 0.000 1.028 298 T CB 1.955 70.851 68.868 0.047 0.000 1.109 298 T HN 0.808 nan 8.240 nan 0.000 0.514 299 R N 0.497 121.041 120.500 0.074 0.000 2.081 299 R HA -0.075 4.264 4.340 -0.001 0.000 0.235 299 R C 2.445 178.831 176.300 0.145 0.000 1.131 299 R CA 1.651 57.826 56.100 0.125 0.000 0.960 299 R CB -1.030 29.320 30.300 0.082 0.000 0.856 299 R HN 0.826 nan 8.270 nan 0.000 0.436 300 A N 1.220 124.085 122.820 0.075 0.000 1.908 300 A HA -0.178 4.141 4.320 -0.001 0.000 0.218 300 A C 2.225 179.816 177.584 0.011 0.000 1.181 300 A CA 1.365 53.426 52.037 0.039 0.000 0.627 300 A CB -0.548 18.464 19.000 0.021 0.000 0.818 300 A HN 0.290 nan 8.150 nan 0.000 0.445 301 R N -2.042 118.464 120.500 0.010 0.000 2.075 301 R HA -0.091 4.248 4.340 -0.001 0.000 0.232 301 R C 1.996 178.245 176.300 -0.084 0.000 1.126 301 R CA 1.434 57.498 56.100 -0.061 0.000 0.963 301 R CB -0.631 29.621 30.300 -0.079 0.000 0.858 301 R HN 0.619 nan 8.270 nan 0.000 0.435 302 F N 2.384 122.256 119.950 -0.130 0.000 2.095 302 F HA -0.200 4.326 4.527 -0.002 0.000 0.298 302 F C 1.909 177.616 175.800 -0.154 0.000 1.104 302 F CA 1.676 59.601 58.000 -0.125 0.000 1.232 302 F CB -0.180 38.801 39.000 -0.032 0.000 0.987 302 F HN 0.019 nan 8.300 nan 0.000 0.475 303 E N -0.223 119.888 120.200 -0.148 0.000 2.077 303 E HA -0.262 4.087 4.350 -0.001 0.000 0.193 303 E C 1.967 178.348 176.600 -0.365 0.000 0.989 303 E CA 1.522 57.785 56.400 -0.228 0.000 0.800 303 E CB -0.247 29.462 29.700 0.016 0.000 0.746 303 E HN 0.637 nan 8.360 nan 0.000 0.452 304 E N 1.025 121.075 120.200 -0.249 0.000 2.274 304 E HA -0.122 4.227 4.350 -0.001 0.000 0.194 304 E C 1.834 178.249 176.600 -0.309 0.000 0.996 304 E CA 0.722 56.979 56.400 -0.238 0.000 0.840 304 E CB -0.463 29.150 29.700 -0.145 0.000 0.772 304 E HN 0.238 nan 8.360 nan 0.000 0.491 305 L N 0.025 121.020 121.223 -0.380 0.000 2.201 305 L HA -0.021 4.319 4.340 -0.001 0.000 0.212 305 L C 0.977 177.570 176.870 -0.462 0.000 1.105 305 L CA 1.403 56.020 54.840 -0.371 0.000 0.775 305 L CB -0.256 41.581 42.059 -0.371 0.000 0.913 305 L HN 0.186 nan 8.230 nan 0.000 0.440 306 N N -1.087 117.152 118.700 -0.768 0.000 2.187 306 N HA 0.172 4.911 4.740 -0.001 0.000 0.212 306 N C 1.590 176.473 175.510 -1.046 0.000 1.152 306 N CA 0.434 52.862 53.050 -1.036 0.000 0.872 306 N CB 0.500 37.887 38.487 -1.833 0.000 1.025 306 N HN 0.116 nan 8.380 nan 0.000 0.514 307 A N 1.963 124.389 122.820 -0.656 0.000 1.915 307 A HA -0.315 4.004 4.320 -0.001 0.000 0.220 307 A C 1.903 179.358 177.584 -0.215 0.000 1.198 307 A CA 2.277 54.096 52.037 -0.364 0.000 0.647 307 A CB -0.595 18.276 19.000 -0.214 0.000 0.825 307 A HN 0.520 nan 8.150 nan 0.000 0.456 308 D N -0.344 119.944 120.400 -0.186 0.000 2.117 308 D HA -0.147 4.492 4.640 -0.001 0.000 0.197 308 D C 1.737 178.011 176.300 -0.044 0.000 0.987 308 D CA 1.347 55.294 54.000 -0.088 0.000 0.829 308 D CB -0.677 40.080 40.800 -0.073 0.000 0.961 308 D HN 0.292 nan 8.370 nan 0.000 0.460 309 L N -0.048 121.126 121.223 -0.082 0.000 2.046 309 L HA -0.082 4.258 4.340 -0.001 0.000 0.208 309 L C 2.552 179.537 176.870 0.192 0.000 1.077 309 L CA 1.052 55.930 54.840 0.064 0.000 0.747 309 L CB -1.170 40.970 42.059 0.136 0.000 0.896 309 L HN -0.042 nan 8.230 nan 0.000 0.432 310 F N -0.089 119.795 119.950 -0.110 0.000 2.102 310 F HA -0.152 4.375 4.527 -0.002 0.000 0.298 310 F C 2.763 178.529 175.800 -0.057 0.000 1.105 310 F CA 1.153 59.071 58.000 -0.137 0.000 1.239 310 F CB -1.070 37.789 39.000 -0.235 0.000 0.991 310 F HN 0.125 nan 8.300 nan 0.000 0.474 311 R N 0.308 120.897 120.500 0.148 0.000 2.081 311 R HA -0.099 4.241 4.340 -0.001 0.000 0.235 311 R C 2.417 178.763 176.300 0.077 0.000 1.131 311 R CA 1.328 57.477 56.100 0.082 0.000 0.960 311 R CB -0.855 29.471 30.300 0.043 0.000 0.856 311 R HN 0.336 nan 8.270 nan 0.000 0.436 312 G N -0.937 107.915 108.800 0.086 0.000 2.498 312 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.219 312 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.219 312 G C 1.229 176.215 174.900 0.142 0.000 1.119 312 G CA 1.004 46.160 45.100 0.094 0.000 0.766 312 G HN 0.315 nan 8.290 nan 0.000 0.552 313 T N 0.701 115.349 114.554 0.158 0.000 2.929 313 T HA 0.005 4.354 4.350 -0.001 0.000 0.271 313 T C 2.258 177.158 174.700 0.332 0.000 1.085 313 T CA 0.608 62.846 62.100 0.230 0.000 1.125 313 T CB -0.146 68.800 68.868 0.131 0.000 0.874 313 T HN 0.253 nan 8.240 nan 0.000 0.494 314 L N 0.009 121.302 121.223 0.117 0.000 2.341 314 L HA 0.048 4.387 4.340 -0.001 0.000 0.214 314 L C 2.323 179.137 176.870 -0.092 0.000 1.115 314 L CA 0.447 55.232 54.840 -0.091 0.000 0.820 314 L CB -0.337 41.555 42.059 -0.278 0.000 0.944 314 L HN 0.078 nan 8.230 nan 0.000 0.452 315 D N 0.857 121.268 120.400 0.018 0.000 2.106 315 D HA -0.154 4.485 4.640 -0.001 0.000 0.191 315 D C -0.428 175.882 176.300 0.016 0.000 0.997 315 D CA 1.557 55.569 54.000 0.021 0.000 0.834 315 D CB -1.366 39.463 40.800 0.048 0.000 0.956 315 D HN 0.224 nan 8.370 nan 0.000 0.448 316 P HA -0.054 nan 4.420 nan 0.000 0.222 316 P C 1.615 178.896 177.300 -0.031 0.000 1.147 316 P CA 0.506 63.588 63.100 -0.030 0.000 0.790 316 P CB 0.204 31.828 31.700 -0.126 0.000 0.780 317 V N -0.019 119.899 119.914 0.006 0.000 2.358 317 V HA -0.218 3.901 4.120 -0.001 0.000 0.246 317 V C 2.265 178.381 176.094 0.036 0.000 1.047 317 V CA 1.740 64.059 62.300 0.031 0.000 1.035 317 V CB -0.999 30.797 31.823 -0.045 0.000 0.658 317 V HN 0.181 nan 8.190 nan 0.000 0.452 318 E N 0.029 120.223 120.200 -0.009 0.000 2.072 318 E HA -0.268 4.082 4.350 -0.001 0.000 0.191 318 E C 2.231 178.872 176.600 0.069 0.000 0.985 318 E CA 1.310 57.763 56.400 0.088 0.000 0.801 318 E CB -0.097 29.656 29.700 0.089 0.000 0.750 318 E HN 0.374 nan 8.360 nan 0.000 0.452 319 K N 1.202 121.623 120.400 0.034 0.000 2.057 319 K HA -0.122 4.197 4.320 -0.001 0.000 0.207 319 K C 1.840 178.456 176.600 0.026 0.000 1.049 319 K CA 1.447 57.748 56.287 0.023 0.000 0.931 319 K CB -0.411 32.089 32.500 0.000 0.000 0.714 319 K HN 0.091 nan 8.250 nan 0.000 0.440 320 A N 0.486 123.322 122.820 0.026 0.000 1.883 320 A HA -0.144 4.175 4.320 -0.001 0.000 0.217 320 A C 2.060 179.681 177.584 0.063 0.000 1.186 320 A CA 1.591 53.649 52.037 0.034 0.000 0.624 320 A CB -0.764 18.258 19.000 0.035 0.000 0.822 320 A HN 0.293 nan 8.150 nan 0.000 0.444 321 L N 0.459 121.741 121.223 0.098 0.000 1.970 321 L HA -0.221 4.118 4.340 -0.001 0.000 0.212 321 L C 2.822 179.735 176.870 0.072 0.000 1.071 321 L CA 2.601 57.507 54.840 0.110 0.000 0.751 321 L CB -0.935 41.217 42.059 0.155 0.000 0.889 321 L HN 0.670 nan 8.230 nan 0.000 0.432 322 R N -1.031 119.507 120.500 0.062 0.000 2.105 322 R HA -0.174 4.165 4.340 -0.001 0.000 0.239 322 R C 1.670 177.991 176.300 0.034 0.000 1.135 322 R CA 1.837 57.963 56.100 0.044 0.000 0.967 322 R CB -0.905 29.418 30.300 0.039 0.000 0.861 322 R HN 0.281 nan 8.270 nan 0.000 0.442 323 D N 1.287 121.706 120.400 0.031 0.000 2.144 323 D HA -0.057 4.582 4.640 -0.001 0.000 0.200 323 D C 1.819 178.135 176.300 0.026 0.000 0.978 323 D CA 1.764 55.779 54.000 0.024 0.000 0.833 323 D CB -0.184 40.628 40.800 0.020 0.000 0.961 323 D HN 0.479 nan 8.370 nan 0.000 0.470 324 A N 0.236 123.075 122.820 0.031 0.000 2.206 324 A HA -0.045 4.274 4.320 -0.001 0.000 0.211 324 A C 0.583 178.182 177.584 0.026 0.000 1.158 324 A CA 0.342 52.396 52.037 0.028 0.000 0.761 324 A CB -0.063 18.956 19.000 0.032 0.000 0.801 324 A HN -0.008 nan 8.150 nan 0.000 0.473 325 K N -1.409 119.008 120.400 0.028 0.000 3.125 325 K HA -0.149 4.170 4.320 -0.001 0.000 0.268 325 K C -0.678 175.938 176.600 0.026 0.000 1.078 325 K CA 0.742 57.044 56.287 0.025 0.000 0.775 325 K CB -2.364 30.148 32.500 0.020 0.000 1.253 325 K HN 0.560 nan 8.250 nan 0.000 0.486 326 L N -0.312 120.931 121.223 0.035 0.000 2.341 326 L HA 0.447 4.786 4.340 -0.001 0.000 0.267 326 L C 0.305 177.205 176.870 0.050 0.000 1.009 326 L CA -1.070 53.791 54.840 0.036 0.000 0.819 326 L CB 1.933 44.011 42.059 0.032 0.000 1.323 326 L HN 0.035 nan 8.230 nan 0.000 0.425 327 D N -0.268 120.159 120.400 0.045 0.000 2.326 327 D HA 0.234 4.873 4.640 -0.001 0.000 0.251 327 D C 0.731 177.075 176.300 0.073 0.000 1.023 327 D CA -0.486 53.537 54.000 0.039 0.000 0.966 327 D CB 1.553 42.364 40.800 0.018 0.000 1.156 327 D HN 0.346 nan 8.370 nan 0.000 0.494 328 K N -0.088 120.340 120.400 0.047 0.000 2.074 328 K HA -0.170 4.149 4.320 -0.001 0.000 0.209 328 K C 1.876 178.586 176.600 0.183 0.000 1.048 328 K CA 1.728 58.090 56.287 0.126 0.000 0.926 328 K CB -0.225 32.185 32.500 -0.149 0.000 0.713 328 K HN 0.509 nan 8.250 nan 0.000 0.444 329 S N 0.881 116.632 115.700 0.084 0.000 2.474 329 S HA -0.152 4.317 4.470 -0.001 0.000 0.235 329 S C 1.712 176.369 174.600 0.094 0.000 0.997 329 S CA 0.861 59.111 58.200 0.083 0.000 0.949 329 S CB -0.144 63.083 63.200 0.045 0.000 0.766 329 S HN 0.336 nan 8.310 nan 0.000 0.517 330 Q N 0.579 120.422 119.800 0.072 0.000 2.398 330 Q HA 0.241 4.580 4.340 -0.001 0.000 0.204 330 Q C 0.412 176.329 176.000 -0.137 0.000 0.932 330 Q CA 0.166 55.987 55.803 0.029 0.000 0.916 330 Q CB -0.298 28.448 28.738 0.013 0.000 1.024 330 Q HN 0.864 nan 8.270 nan 0.000 0.504 331 I N -1.911 118.611 120.570 -0.080 0.000 2.416 331 I HA 0.068 4.237 4.170 -0.001 0.000 0.288 331 I C 0.469 176.492 176.117 -0.155 0.000 1.051 331 I CA 0.065 61.239 61.300 -0.210 0.000 1.375 331 I CB 0.797 38.737 38.000 -0.100 0.000 1.407 331 I HN 0.008 nan 8.210 nan 0.000 0.516 332 H N 2.874 121.916 119.070 -0.048 0.000 2.465 332 H HA 0.296 4.851 4.556 -0.002 0.000 0.289 332 H C -0.315 174.959 175.328 -0.089 0.000 1.022 332 H CA 0.287 56.301 56.048 -0.057 0.000 1.340 332 H CB 0.320 30.054 29.762 -0.046 0.000 1.437 332 H HN 0.642 nan 8.280 nan 0.000 0.539 333 D N 0.570 120.950 120.400 -0.033 0.000 2.819 333 D HA 0.346 4.985 4.640 -0.001 0.000 0.232 333 D C -0.778 175.420 176.300 -0.170 0.000 1.160 333 D CA -0.395 53.547 54.000 -0.096 0.000 0.858 333 D CB 3.161 43.919 40.800 -0.069 0.000 1.610 333 D HN 0.046 nan 8.370 nan 0.000 0.481 334 I N 1.507 121.946 120.570 -0.218 0.000 2.418 334 I HA 0.299 4.468 4.170 -0.001 0.000 0.287 334 I C -0.165 175.822 176.117 -0.217 0.000 1.008 334 I CA -1.131 60.024 61.300 -0.241 0.000 1.104 334 I CB 2.155 39.947 38.000 -0.346 0.000 1.264 334 I HN 0.047 nan 8.210 nan 0.000 0.438 335 V N 6.613 126.432 119.914 -0.158 0.000 2.540 335 V HA 0.592 4.711 4.120 -0.001 0.000 0.302 335 V C -0.720 175.363 176.094 -0.019 0.000 1.035 335 V CA -0.585 61.601 62.300 -0.189 0.000 0.873 335 V CB 1.844 33.511 31.823 -0.261 0.000 0.992 335 V HN 0.596 nan 8.190 nan 0.000 0.428 336 L N 5.961 127.180 121.223 -0.006 0.000 2.305 336 L HA 0.714 5.053 4.340 -0.001 0.000 0.281 336 L C -0.412 176.541 176.870 0.138 0.000 1.085 336 L CA -0.402 54.500 54.840 0.103 0.000 0.813 336 L CB 1.537 43.630 42.059 0.058 0.000 1.157 336 L HN 0.596 nan 8.230 nan 0.000 0.436 337 V N 1.068 121.088 119.914 0.176 0.000 3.007 337 V HA 0.910 5.029 4.120 -0.001 0.000 0.311 337 V C 0.135 176.310 176.094 0.135 0.000 1.120 337 V CA -0.588 61.794 62.300 0.137 0.000 0.980 337 V CB 1.727 33.618 31.823 0.115 0.000 1.033 337 V HN 0.985 nan 8.190 nan 0.000 0.429 338 G N 1.563 110.421 108.800 0.096 0.000 2.785 338 G HA2 0.217 4.176 3.960 -0.001 0.000 0.686 338 G HA3 0.217 4.176 3.960 -0.001 0.000 0.686 338 G C 0.694 175.637 174.900 0.071 0.000 1.155 338 G CA -0.033 45.119 45.100 0.086 0.000 0.760 338 G HN 1.556 nan 8.290 nan 0.000 0.624 339 G N 0.174 108.997 108.800 0.039 0.000 2.450 339 G HA2 -0.001 3.959 3.960 -0.001 0.000 0.220 339 G HA3 -0.001 3.959 3.960 -0.001 0.000 0.220 339 G C 2.015 176.946 174.900 0.053 0.000 1.130 339 G CA 1.966 47.071 45.100 0.008 0.000 0.760 339 G HN 1.436 nan 8.290 nan 0.000 0.557 340 S N 0.475 116.235 115.700 0.100 0.000 2.515 340 S HA -0.083 4.386 4.470 -0.001 0.000 0.231 340 S C 2.433 177.109 174.600 0.127 0.000 0.987 340 S CA 1.451 59.750 58.200 0.165 0.000 0.936 340 S CB -0.269 63.082 63.200 0.251 0.000 0.766 340 S HN 0.698 nan 8.310 nan 0.000 0.528 341 T N -0.034 114.589 114.554 0.115 0.000 3.163 341 T HA 0.125 4.474 4.350 -0.001 0.000 0.260 341 T C 1.390 176.106 174.700 0.026 0.000 1.156 341 T CA 0.240 62.397 62.100 0.094 0.000 1.072 341 T CB -0.193 68.767 68.868 0.153 0.000 0.937 341 T HN 0.267 nan 8.240 nan 0.000 0.528 342 R N 0.289 120.804 120.500 0.026 0.000 2.276 342 R HA 0.274 4.613 4.340 -0.001 0.000 0.203 342 R C 0.346 176.637 176.300 -0.015 0.000 1.017 342 R CA 0.157 56.259 56.100 0.003 0.000 1.010 342 R CB -0.246 30.056 30.300 0.003 0.000 0.900 342 R HN 0.473 nan 8.270 nan 0.000 0.469 343 I N 2.482 123.037 120.570 -0.026 0.000 2.505 343 I HA 0.008 4.177 4.170 -0.001 0.000 0.287 343 I C -1.526 174.526 176.117 -0.108 0.000 1.104 343 I CA -1.626 59.639 61.300 -0.059 0.000 1.387 343 I CB 1.057 38.981 38.000 -0.127 0.000 1.404 343 I HN -0.199 nan 8.210 nan 0.000 0.528 344 P HA -0.228 nan 4.420 nan 0.000 0.216 344 P C 1.518 178.761 177.300 -0.094 0.000 1.153 344 P CA 1.193 64.257 63.100 -0.059 0.000 0.858 344 P CB 0.203 31.892 31.700 -0.019 0.000 0.789 345 K N -0.416 119.910 120.400 -0.123 0.000 2.097 345 K HA -0.099 4.220 4.320 -0.001 0.000 0.206 345 K C 1.900 178.355 176.600 -0.242 0.000 1.049 345 K CA 1.271 57.472 56.287 -0.143 0.000 0.933 345 K CB -1.033 31.418 32.500 -0.083 0.000 0.717 345 K HN -0.018 nan 8.250 nan 0.000 0.442 346 I N 1.119 121.456 120.570 -0.389 0.000 2.202 346 I HA -0.244 3.925 4.170 -0.001 0.000 0.242 346 I C 2.099 178.069 176.117 -0.246 0.000 1.091 346 I CA 1.482 62.565 61.300 -0.362 0.000 1.368 346 I CB -1.091 36.699 38.000 -0.351 0.000 1.058 346 I HN 0.362 nan 8.210 nan 0.000 0.410 347 Q N 0.379 120.067 119.800 -0.186 0.000 2.124 347 Q HA -0.231 4.109 4.340 -0.001 0.000 0.202 347 Q C 2.244 178.182 176.000 -0.103 0.000 0.977 347 Q CA 1.380 57.098 55.803 -0.142 0.000 0.850 347 Q CB -0.129 28.552 28.738 -0.095 0.000 0.901 347 Q HN 0.460 nan 8.270 nan 0.000 0.429 348 K N 0.534 120.882 120.400 -0.086 0.000 2.025 348 K HA -0.162 4.157 4.320 -0.001 0.000 0.207 348 K C 1.996 178.578 176.600 -0.031 0.000 1.049 348 K CA 0.660 56.920 56.287 -0.046 0.000 0.933 348 K CB 0.034 32.513 32.500 -0.035 0.000 0.714 348 K HN 0.052 nan 8.250 nan 0.000 0.438 349 L N 1.867 123.058 121.223 -0.053 0.000 1.990 349 L HA -0.193 4.146 4.340 -0.001 0.000 0.213 349 L C 2.276 179.150 176.870 0.006 0.000 1.072 349 L CA 1.519 56.344 54.840 -0.025 0.000 0.755 349 L CB -0.894 41.131 42.059 -0.056 0.000 0.889 349 L HN 0.313 nan 8.230 nan 0.000 0.432 350 L N -1.284 119.897 121.223 -0.071 0.000 2.017 350 L HA -0.279 4.060 4.340 -0.001 0.000 0.208 350 L C 2.603 179.584 176.870 0.185 0.000 1.073 350 L CA 1.500 56.332 54.840 -0.012 0.000 0.745 350 L CB -0.202 41.694 42.059 -0.271 0.000 0.894 350 L HN 0.447 nan 8.230 nan 0.000 0.432 351 Q N -0.377 119.470 119.800 0.078 0.000 2.124 351 Q HA -0.243 4.096 4.340 -0.001 0.000 0.202 351 Q C 1.655 177.725 176.000 0.117 0.000 0.977 351 Q CA 1.920 57.784 55.803 0.102 0.000 0.850 351 Q CB 0.161 28.915 28.738 0.026 0.000 0.901 351 Q HN 0.443 nan 8.270 nan 0.000 0.429 352 D N -0.396 120.055 120.400 0.085 0.000 2.117 352 D HA -0.149 4.490 4.640 -0.001 0.000 0.198 352 D C 1.401 177.736 176.300 0.058 0.000 0.982 352 D CA 0.792 54.827 54.000 0.059 0.000 0.828 352 D CB -0.302 40.526 40.800 0.047 0.000 0.967 352 D HN 0.257 nan 8.370 nan 0.000 0.464 353 F N 0.184 120.097 119.950 -0.062 0.000 2.171 353 F HA -0.123 4.403 4.527 -0.001 0.000 0.300 353 F C 1.260 176.874 175.800 -0.311 0.000 1.090 353 F CA 1.055 58.943 58.000 -0.187 0.000 1.293 353 F CB -0.166 38.696 39.000 -0.230 0.000 1.013 353 F HN -0.168 nan 8.300 nan 0.000 0.486 354 F N 1.732 121.714 119.950 0.053 0.000 2.777 354 F HA 0.211 4.737 4.527 -0.001 0.000 0.291 354 F C 0.541 176.303 175.800 -0.063 0.000 1.187 354 F CA -0.196 57.782 58.000 -0.036 0.000 1.406 354 F CB -1.592 37.439 39.000 0.053 0.000 0.982 354 F HN 0.002 nan 8.300 nan 0.000 0.509 355 N N 0.636 119.326 118.700 -0.017 0.000 2.707 355 N HA -0.248 4.491 4.740 -0.001 0.000 0.253 355 N C 1.174 176.700 175.510 0.026 0.000 0.998 355 N CA 0.300 53.340 53.050 -0.016 0.000 0.751 355 N CB -1.056 37.401 38.487 -0.051 0.000 0.920 355 N HN 0.668 nan 8.380 nan 0.000 0.539 356 G N -0.673 108.155 108.800 0.047 0.000 2.157 356 G HA2 -0.383 3.576 3.960 -0.001 0.000 0.248 356 G HA3 -0.383 3.576 3.960 -0.001 0.000 0.248 356 G C 0.089 175.012 174.900 0.039 0.000 0.979 356 G CA 0.433 45.554 45.100 0.035 0.000 0.650 356 G HN 0.584 nan 8.290 nan 0.000 0.529 357 K N 0.972 121.414 120.400 0.070 0.000 2.382 357 K HA 0.333 4.652 4.320 -0.001 0.000 0.275 357 K C 0.501 177.099 176.600 -0.003 0.000 1.009 357 K CA -0.088 56.221 56.287 0.036 0.000 0.970 357 K CB 0.215 32.740 32.500 0.043 0.000 0.934 357 K HN 0.384 nan 8.250 nan 0.000 0.479 358 E N 2.567 122.751 120.200 -0.026 0.000 2.384 358 E HA 0.098 4.447 4.350 -0.001 0.000 0.266 358 E C -0.841 175.710 176.600 -0.081 0.000 1.012 358 E CA -0.320 56.054 56.400 -0.044 0.000 0.901 358 E CB 0.341 30.017 29.700 -0.040 0.000 0.967 358 E HN 0.203 nan 8.360 nan 0.000 0.435 359 L N 3.023 124.195 121.223 -0.085 0.000 2.309 359 L HA 0.245 4.584 4.340 -0.001 0.000 0.282 359 L C -0.054 176.730 176.870 -0.144 0.000 1.036 359 L CA -0.406 54.361 54.840 -0.123 0.000 0.806 359 L CB 1.062 43.059 42.059 -0.103 0.000 1.220 359 L HN 0.471 nan 8.230 nan 0.000 0.429 360 N N 4.469 123.027 118.700 -0.238 0.000 2.401 360 N HA 0.172 4.911 4.740 -0.001 0.000 0.255 360 N C 0.157 175.511 175.510 -0.260 0.000 1.110 360 N CA 0.039 52.862 53.050 -0.379 0.000 0.949 360 N CB 0.848 38.844 38.487 -0.819 0.000 1.110 360 N HN 0.584 nan 8.380 nan 0.000 0.490 361 K N -0.865 119.509 120.400 -0.044 0.000 2.702 361 K HA 0.079 4.398 4.320 -0.001 0.000 0.182 361 K C 0.493 177.167 176.600 0.124 0.000 1.167 361 K CA -0.282 56.048 56.287 0.072 0.000 1.128 361 K CB -0.280 32.227 32.500 0.011 0.000 0.838 361 K HN 0.240 nan 8.250 nan 0.000 0.491 362 S N 0.467 116.279 115.700 0.186 0.000 2.453 362 S HA 0.107 4.576 4.470 -0.001 0.000 0.231 362 S C 0.927 175.555 174.600 0.046 0.000 1.005 362 S CA 0.017 58.281 58.200 0.107 0.000 0.949 362 S CB -0.495 62.769 63.200 0.106 0.000 0.774 362 S HN 0.338 nan 8.310 nan 0.000 0.510 363 I N 2.796 123.385 120.570 0.031 0.000 2.353 363 I HA 0.215 4.384 4.170 -0.001 0.000 0.293 363 I C -0.360 175.751 176.117 -0.011 0.000 0.992 363 I CA -0.812 60.416 61.300 -0.119 0.000 1.268 363 I CB 0.732 38.440 38.000 -0.486 0.000 1.387 363 I HN 0.013 nan 8.210 nan 0.000 0.478 364 N N 8.219 126.916 118.700 -0.005 0.000 2.301 364 N HA -0.045 4.694 4.740 -0.001 0.000 0.267 364 N C -1.687 173.837 175.510 0.023 0.000 1.304 364 N CA -0.729 52.329 53.050 0.013 0.000 0.851 364 N CB 0.654 39.145 38.487 0.007 0.000 1.070 364 N HN 0.345 nan 8.380 nan 0.000 0.483 365 P HA -0.152 nan 4.420 nan 0.000 0.217 365 P C 0.533 177.863 177.300 0.050 0.000 1.148 365 P CA 1.208 64.347 63.100 0.065 0.000 0.828 365 P CB 0.191 31.934 31.700 0.072 0.000 0.783 366 D N -1.079 119.335 120.400 0.023 0.000 2.349 366 D HA -0.084 4.555 4.640 -0.001 0.000 0.224 366 D C 1.065 177.377 176.300 0.020 0.000 1.029 366 D CA 0.632 54.639 54.000 0.011 0.000 0.879 366 D CB -0.601 40.174 40.800 -0.041 0.000 0.906 366 D HN 0.280 nan 8.370 nan 0.000 0.528 367 E N -0.431 119.787 120.200 0.029 0.000 2.572 367 E HA 0.313 4.662 4.350 -0.001 0.000 0.220 367 E C 1.779 178.423 176.600 0.073 0.000 0.945 367 E CA 0.210 56.640 56.400 0.049 0.000 1.070 367 E CB 0.612 30.346 29.700 0.056 0.000 1.090 367 E HN 0.221 nan 8.360 nan 0.000 0.506 368 A N 1.190 124.033 122.820 0.038 0.000 1.892 368 A HA -0.184 4.135 4.320 -0.001 0.000 0.218 368 A C 2.372 179.986 177.584 0.050 0.000 1.188 368 A CA 1.457 53.498 52.037 0.006 0.000 0.631 368 A CB -0.703 18.323 19.000 0.044 0.000 0.822 368 A HN 0.115 nan 8.150 nan 0.000 0.447 369 V N -0.276 119.668 119.914 0.049 0.000 2.295 369 V HA -0.234 3.885 4.120 -0.001 0.000 0.246 369 V C 3.061 179.181 176.094 0.043 0.000 1.049 369 V CA 1.995 64.315 62.300 0.033 0.000 1.024 369 V CB -1.348 30.481 31.823 0.009 0.000 0.648 369 V HN 0.630 nan 8.190 nan 0.000 0.447 370 A N -0.999 121.852 122.820 0.052 0.000 1.902 370 A HA -0.271 4.048 4.320 -0.001 0.000 0.217 370 A C 2.175 179.805 177.584 0.077 0.000 1.181 370 A CA 2.066 54.128 52.037 0.043 0.000 0.623 370 A CB -0.800 18.217 19.000 0.029 0.000 0.818 370 A HN 0.607 nan 8.150 nan 0.000 0.443 371 Y N 0.842 121.122 120.300 -0.033 0.000 2.128 371 Y HA -0.133 4.416 4.550 -0.001 0.000 0.284 371 Y C 2.532 178.414 175.900 -0.031 0.000 1.154 371 Y CA 1.520 59.599 58.100 -0.035 0.000 1.149 371 Y CB -0.884 37.537 38.460 -0.065 0.000 0.976 371 Y HN 0.232 nan 8.280 nan 0.000 0.505 372 G N -0.632 108.314 108.800 0.244 0.000 2.418 372 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.217 372 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.217 372 G C 1.826 176.752 174.900 0.043 0.000 1.158 372 G CA 0.974 46.153 45.100 0.132 0.000 0.771 372 G HN 0.600 nan 8.290 nan 0.000 0.545 373 A N 1.003 123.835 122.820 0.019 0.000 1.969 373 A HA 0.331 4.651 4.320 -0.001 0.000 0.218 373 A C 2.755 180.324 177.584 -0.025 0.000 1.169 373 A CA 2.048 54.074 52.037 -0.019 0.000 0.635 373 A CB -0.581 18.406 19.000 -0.022 0.000 0.810 373 A HN 0.711 nan 8.150 nan 0.000 0.445 374 A N -0.512 122.299 122.820 -0.016 0.000 1.930 374 A HA 0.065 4.384 4.320 -0.001 0.000 0.217 374 A C 2.184 179.743 177.584 -0.041 0.000 1.175 374 A CA 1.608 53.632 52.037 -0.022 0.000 0.627 374 A CB -0.768 18.207 19.000 -0.041 0.000 0.815 374 A HN 0.360 nan 8.150 nan 0.000 0.443 375 V N -0.265 119.611 119.914 -0.064 0.000 2.307 375 V HA -0.270 3.849 4.120 -0.001 0.000 0.245 375 V C 2.708 178.669 176.094 -0.222 0.000 1.045 375 V CA 2.271 64.447 62.300 -0.207 0.000 1.024 375 V CB -0.813 30.953 31.823 -0.095 0.000 0.651 375 V HN 0.635 nan 8.190 nan 0.000 0.449 376 Q N 0.492 120.222 119.800 -0.117 0.000 2.124 376 Q HA -0.129 4.210 4.340 -0.001 0.000 0.202 376 Q C 2.156 178.097 176.000 -0.098 0.000 0.977 376 Q CA 2.062 57.803 55.803 -0.102 0.000 0.850 376 Q CB -0.646 28.045 28.738 -0.078 0.000 0.901 376 Q HN 0.616 nan 8.270 nan 0.000 0.429 377 A N 0.009 122.780 122.820 -0.081 0.000 1.933 377 A HA -0.061 4.258 4.320 -0.001 0.000 0.218 377 A C 2.246 179.789 177.584 -0.067 0.000 1.175 377 A CA 1.776 53.779 52.037 -0.057 0.000 0.628 377 A CB -1.077 17.904 19.000 -0.033 0.000 0.814 377 A HN 0.484 nan 8.150 nan 0.000 0.444 378 A N 0.808 123.559 122.820 -0.115 0.000 1.858 378 A HA -0.118 4.202 4.320 -0.001 0.000 0.216 378 A C 2.194 179.693 177.584 -0.142 0.000 1.190 378 A CA 1.649 53.606 52.037 -0.135 0.000 0.617 378 A CB -0.846 17.933 19.000 -0.368 0.000 0.827 378 A HN 1.039 nan 8.150 nan 0.000 0.443 379 I N -2.721 117.737 120.570 -0.187 0.000 2.226 379 I HA -0.159 4.010 4.170 -0.001 0.000 0.245 379 I C 1.802 177.877 176.117 -0.071 0.000 1.100 379 I CA 1.481 62.705 61.300 -0.127 0.000 1.374 379 I CB -0.375 37.550 38.000 -0.124 0.000 1.057 379 I HN 0.122 nan 8.210 nan 0.000 0.413 380 L N 1.022 122.207 121.223 -0.064 0.000 2.549 380 L HA -0.005 4.334 4.340 -0.001 0.000 0.229 380 L C 1.962 178.815 176.870 -0.029 0.000 1.158 380 L CA 1.297 56.113 54.840 -0.040 0.000 0.842 380 L CB -0.703 41.333 42.059 -0.038 0.000 0.952 380 L HN 0.292 nan 8.230 nan 0.000 0.452 381 S N -1.406 114.276 115.700 -0.030 0.000 2.629 381 S HA 0.360 4.829 4.470 -0.001 0.000 0.236 381 S C 1.441 176.035 174.600 -0.009 0.000 1.010 381 S CA 0.368 58.559 58.200 -0.015 0.000 0.981 381 S CB 0.557 63.752 63.200 -0.008 0.000 0.919 381 S HN 0.488 nan 8.310 nan 0.000 0.514 382 G N 2.322 111.113 108.800 -0.016 0.000 2.175 382 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.265 382 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.265 382 G C 0.438 175.342 174.900 0.008 0.000 0.979 382 G CA 0.644 45.740 45.100 -0.007 0.000 0.663 382 G HN 0.504 nan 8.290 nan 0.000 0.533 383 D N -0.182 120.226 120.400 0.013 0.000 2.348 383 D HA 0.081 4.720 4.640 -0.001 0.000 0.216 383 D C 1.230 177.588 176.300 0.096 0.000 0.970 383 D CA 1.417 55.454 54.000 0.061 0.000 0.889 383 D CB 0.364 41.216 40.800 0.087 0.000 0.912 383 D HN 0.618 nan 8.370 nan 0.000 0.524 384 K N 0.000 120.397 120.400 -0.005 0.000 2.780 384 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 384 K CA 0.000 56.255 56.287 -0.053 0.000 0.838 384 K CB 0.000 32.261 32.500 -0.398 0.000 1.064 384 K HN 0.000 nan 8.250 nan 0.000 0.543