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 1nnh_1_A DATA FIRST_RESID 2 DATA SEQUENCE NAVEIISREI SPTLDIQTKI LEYMTDFFVK EGFKWLLPVI ISPITDPLWP DATA SEQUENCE DPAGEGMEPA EVEIYGVKMR LTHSMILHKQ LAIAMGLKKI FVLSPNIRLE DATA SEQUENCE SRQKDDGRHA YEFTQLDFEV ERAKMEDIMR LIERLVYGLF RKAEEWTGRE DATA SEQUENCE FPKTKRFEVF EYSEVLEEFG SDEKASQEME EPFWIINIPR EFYDREVDGF DATA SEQUENCE WRNYDLILPY GYGEVASGGE REWEYEKIVA KIRKAGLNED SFRPYLEIAK DATA SEQUENCE AGKLKPSAGA GIGVERLVRF IVGAKHIAEV QPFPRIPGIP AVI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.531 175.510 0.035 0.000 1.280 2 N CA 0.000 53.065 53.050 0.025 0.000 0.885 2 N CB 0.000 nan 38.487 nan 0.000 1.341 3 A N 0.415 123.258 122.820 0.039 0.000 1.877 3 A HA 0.110 4.402 4.320 -0.046 0.000 0.216 3 A C 2.321 179.935 177.584 0.050 0.000 1.186 3 A CA 2.401 54.470 52.037 0.053 0.000 0.620 3 A CB -0.501 18.527 19.000 0.048 0.000 0.822 3 A HN 1.341 nan 8.150 nan 0.000 0.443 4 V N 0.221 120.157 119.914 0.036 0.000 2.332 4 V HA -0.242 3.850 4.120 -0.046 0.000 0.248 4 V C 3.117 179.225 176.094 0.023 0.000 1.055 4 V CA 2.701 65.018 62.300 0.029 0.000 1.038 4 V CB -1.357 30.479 31.823 0.021 0.000 0.651 4 V HN 0.803 nan 8.190 nan 0.000 0.450 5 E N -0.016 120.196 120.200 0.020 0.000 2.077 5 E HA -0.254 4.069 4.350 -0.046 0.000 0.193 5 E C 1.958 178.565 176.600 0.011 0.000 0.989 5 E CA 1.899 58.306 56.400 0.012 0.000 0.800 5 E CB -0.650 29.056 29.700 0.010 0.000 0.746 5 E HN 0.669 nan 8.360 nan 0.000 0.452 6 I N 0.353 120.938 120.570 0.024 0.000 2.179 6 I HA -0.188 3.954 4.170 -0.046 0.000 0.242 6 I C 2.627 178.746 176.117 0.003 0.000 1.088 6 I CA 1.803 63.116 61.300 0.021 0.000 1.357 6 I CB -0.174 37.863 38.000 0.062 0.000 1.051 6 I HN 0.527 nan 8.210 nan 0.000 0.409 7 I N -2.724 117.860 120.570 0.024 0.000 3.564 7 I HA 0.042 4.184 4.170 -0.046 0.000 0.294 7 I C 1.738 177.853 176.117 -0.003 0.000 1.289 7 I CA 0.970 62.276 61.300 0.010 0.000 1.325 7 I CB -0.282 37.751 38.000 0.055 0.000 1.039 7 I HN -0.109 nan 8.210 nan 0.000 0.474 8 S N 0.349 116.048 115.700 -0.002 0.000 2.575 8 S HA 0.251 4.694 4.470 -0.046 0.000 0.215 8 S C 0.889 175.481 174.600 -0.014 0.000 0.966 8 S CA -0.276 57.920 58.200 -0.005 0.000 0.911 8 S CB -0.341 62.860 63.200 0.000 0.000 0.780 8 S HN 0.425 nan 8.310 nan 0.000 0.514 9 R N 2.156 122.642 120.500 -0.023 0.000 2.641 9 R HA 0.422 4.734 4.340 -0.046 0.000 0.269 9 R C 0.426 176.706 176.300 -0.032 0.000 1.074 9 R CA 0.160 56.243 56.100 -0.028 0.000 1.133 9 R CB 0.179 30.458 30.300 -0.036 0.000 1.029 9 R HN 0.323 nan 8.270 nan 0.000 0.488 10 E N 2.866 123.050 120.200 -0.026 0.000 2.146 10 E HA 0.238 4.560 4.350 -0.046 0.000 0.282 10 E C 0.013 176.595 176.600 -0.031 0.000 0.989 10 E CA -0.337 56.047 56.400 -0.026 0.000 0.799 10 E CB 0.899 nan 29.700 nan 0.000 1.088 10 E HN 0.778 nan 8.360 nan 0.000 0.397 11 I N 1.068 121.614 120.570 -0.039 0.000 4.620 11 I HA 0.037 4.179 4.170 -0.046 0.000 0.347 11 I C 1.569 177.661 176.117 -0.041 0.000 1.302 11 I CA 0.285 61.559 61.300 -0.043 0.000 1.277 11 I CB 0.536 38.496 38.000 -0.067 0.000 1.566 11 I HN 0.531 nan 8.210 nan 0.000 0.547 12 S N 2.263 117.941 115.700 -0.036 0.000 2.359 12 S HA -0.065 4.377 4.470 -0.046 0.000 0.224 12 S C -0.769 173.810 174.600 -0.035 0.000 1.035 12 S CA 1.834 60.013 58.200 -0.035 0.000 1.018 12 S CB -0.823 62.359 63.200 -0.029 0.000 0.876 12 S HN 0.371 nan 8.310 nan 0.000 0.448 13 P HA -0.033 nan 4.420 nan 0.000 0.216 13 P C 1.385 178.667 177.300 -0.031 0.000 1.150 13 P CA 1.228 64.311 63.100 -0.028 0.000 0.837 13 P CB -0.233 31.457 31.700 -0.018 0.000 0.786 14 T N -0.325 114.214 114.554 -0.024 0.000 2.746 14 T HA -0.076 4.247 4.350 -0.046 0.000 0.267 14 T C 1.672 176.354 174.700 -0.031 0.000 1.039 14 T CA 1.064 63.153 62.100 -0.019 0.000 1.142 14 T CB -0.833 68.029 68.868 -0.010 0.000 0.866 14 T HN 0.069 nan 8.240 nan 0.000 0.444 15 L N 0.725 121.925 121.223 -0.039 0.000 2.217 15 L HA -0.059 4.253 4.340 -0.046 0.000 0.211 15 L C 2.330 179.162 176.870 -0.063 0.000 1.107 15 L CA 0.830 55.644 54.840 -0.044 0.000 0.783 15 L CB -0.491 41.542 42.059 -0.042 0.000 0.919 15 L HN 0.150 nan 8.230 nan 0.000 0.442 16 D N 0.307 120.662 120.400 -0.075 0.000 2.117 16 D HA -0.147 4.465 4.640 -0.046 0.000 0.198 16 D C 2.264 178.452 176.300 -0.186 0.000 0.982 16 D CA 1.068 54.999 54.000 -0.114 0.000 0.828 16 D CB 0.097 40.836 40.800 -0.101 0.000 0.967 16 D HN 0.147 nan 8.370 nan 0.000 0.464 17 I N 0.949 121.427 120.570 -0.154 0.000 2.226 17 I HA -0.222 3.920 4.170 -0.046 0.000 0.245 17 I C 2.470 178.483 176.117 -0.173 0.000 1.100 17 I CA 0.993 62.178 61.300 -0.192 0.000 1.374 17 I CB -1.085 36.886 38.000 -0.047 0.000 1.057 17 I HN 0.129 nan 8.210 nan 0.000 0.413 18 Q N 0.601 120.351 119.800 -0.083 0.000 2.096 18 Q HA -0.208 4.104 4.340 -0.046 0.000 0.204 18 Q C 2.072 178.037 176.000 -0.058 0.000 0.982 18 Q CA 2.579 58.360 55.803 -0.037 0.000 0.850 18 Q CB 0.016 28.750 28.738 -0.006 0.000 0.901 18 Q HN 0.434 nan 8.270 nan 0.000 0.422 19 T N 0.922 115.421 114.554 -0.092 0.000 2.746 19 T HA -0.137 4.186 4.350 -0.046 0.000 0.267 19 T C 1.567 176.187 174.700 -0.134 0.000 1.039 19 T CA 1.573 63.624 62.100 -0.082 0.000 1.142 19 T CB -0.088 68.728 68.868 -0.087 0.000 0.866 19 T HN 0.333 nan 8.240 nan 0.000 0.444 20 K N 0.489 120.695 120.400 -0.323 0.000 2.097 20 K HA 0.035 4.327 4.320 -0.046 0.000 0.206 20 K C 2.224 178.680 176.600 -0.240 0.000 1.049 20 K CA 1.056 57.022 56.287 -0.536 0.000 0.933 20 K CB -0.312 31.302 32.500 -1.476 0.000 0.717 20 K HN 0.341 nan 8.250 nan 0.000 0.442 21 I N 1.097 121.592 120.570 -0.125 0.000 2.202 21 I HA -0.286 3.856 4.170 -0.046 0.000 0.242 21 I C 2.231 178.441 176.117 0.155 0.000 1.091 21 I CA 1.201 62.585 61.300 0.140 0.000 1.368 21 I CB -0.207 37.869 38.000 0.126 0.000 1.058 21 I HN 0.096 nan 8.210 nan 0.000 0.410 22 L N 0.284 121.561 121.223 0.090 0.000 2.056 22 L HA -0.221 4.091 4.340 -0.046 0.000 0.207 22 L C 2.656 179.595 176.870 0.115 0.000 1.078 22 L CA 1.419 56.321 54.840 0.104 0.000 0.749 22 L CB -0.552 41.567 42.059 0.099 0.000 0.901 22 L HN 0.318 nan 8.230 nan 0.000 0.433 23 E N -0.331 119.935 120.200 0.110 0.000 2.051 23 E HA -0.301 4.021 4.350 -0.046 0.000 0.192 23 E C 2.226 178.910 176.600 0.141 0.000 0.991 23 E CA 1.560 58.033 56.400 0.122 0.000 0.799 23 E CB -0.213 29.545 29.700 0.096 0.000 0.748 23 E HN 0.460 nan 8.360 nan 0.000 0.449 24 Y N 0.704 121.061 120.300 0.095 0.000 2.145 24 Y HA -0.206 4.317 4.550 -0.044 0.000 0.286 24 Y C 2.273 178.204 175.900 0.052 0.000 1.145 24 Y CA 2.105 60.275 58.100 0.115 0.000 1.148 24 Y CB -0.061 38.523 38.460 0.208 0.000 0.981 24 Y HN 0.047 nan 8.280 nan 0.000 0.507 25 M N -0.750 118.946 119.600 0.159 0.000 2.123 25 M HA -0.154 4.299 4.480 -0.046 0.000 0.263 25 M C 2.264 178.533 176.300 -0.051 0.000 1.069 25 M CA 2.052 57.379 55.300 0.046 0.000 1.133 25 M CB -0.739 31.923 32.600 0.103 0.000 1.356 25 M HN 0.438 nan 8.290 nan 0.000 0.415 26 T N -1.927 112.562 114.554 -0.109 0.000 2.746 26 T HA -0.211 4.111 4.350 -0.046 0.000 0.267 26 T C 1.305 175.862 174.700 -0.238 0.000 1.039 26 T CA 1.934 63.843 62.100 -0.319 0.000 1.142 26 T CB -0.724 67.941 68.868 -0.338 0.000 0.866 26 T HN 0.402 nan 8.240 nan 0.000 0.444 27 D N 0.276 120.614 120.400 -0.104 0.000 2.123 27 D HA -0.135 4.477 4.640 -0.046 0.000 0.196 27 D C 1.756 177.944 176.300 -0.186 0.000 0.992 27 D CA 1.005 54.951 54.000 -0.089 0.000 0.833 27 D CB -0.480 40.279 40.800 -0.069 0.000 0.954 27 D HN 0.433 nan 8.370 nan 0.000 0.455 28 F N -0.254 119.418 119.950 -0.463 0.000 2.069 28 F HA -0.176 4.324 4.527 -0.044 0.000 0.298 28 F C 1.759 177.176 175.800 -0.638 0.000 1.113 28 F CA 1.576 59.214 58.000 -0.603 0.000 1.214 28 F CB -0.435 38.101 39.000 -0.773 0.000 0.978 28 F HN -0.030 nan 8.300 nan 0.000 0.474 29 F N -0.271 119.383 119.950 -0.494 0.000 2.234 29 F HA -0.151 4.348 4.527 -0.047 0.000 0.299 29 F C 2.279 177.845 175.800 -0.390 0.000 1.087 29 F CA 1.243 58.758 58.000 -0.808 0.000 1.340 29 F CB -1.015 37.004 39.000 -1.636 0.000 1.031 29 F HN -0.186 nan 8.300 nan 0.000 0.500 30 V N 0.095 119.948 119.914 -0.102 0.000 2.307 30 V HA -0.284 3.808 4.120 -0.046 0.000 0.245 30 V C 2.226 178.346 176.094 0.043 0.000 1.045 30 V CA 1.794 64.176 62.300 0.138 0.000 1.024 30 V CB -0.542 31.406 31.823 0.209 0.000 0.651 30 V HN 0.266 nan 8.190 nan 0.000 0.449 31 K N -0.318 120.022 120.400 -0.100 0.000 2.211 31 K HA -0.113 4.179 4.320 -0.046 0.000 0.203 31 K C 1.897 178.388 176.600 -0.182 0.000 1.050 31 K CA 0.835 57.038 56.287 -0.140 0.000 0.945 31 K CB -0.095 32.285 32.500 -0.200 0.000 0.732 31 K HN 0.414 nan 8.250 nan 0.000 0.451 32 E N -0.256 119.788 120.200 -0.260 0.000 2.511 32 E HA -0.042 4.280 4.350 -0.046 0.000 0.196 32 E C 0.976 177.612 176.600 0.059 0.000 1.066 32 E CA 0.639 56.937 56.400 -0.170 0.000 0.871 32 E CB 0.367 29.903 29.700 -0.274 0.000 0.863 32 E HN 0.512 nan 8.360 nan 0.000 0.520 33 G N 1.070 109.936 108.800 0.110 0.000 2.131 33 G HA2 -0.265 3.667 3.960 -0.046 0.000 0.223 33 G HA3 -0.265 3.667 3.960 -0.046 0.000 0.223 33 G C -0.005 174.987 174.900 0.153 0.000 0.990 33 G CA -0.249 44.908 45.100 0.096 0.000 0.671 33 G HN 0.205 nan 8.290 nan 0.000 0.521 34 F N 1.020 121.052 119.950 0.137 0.000 2.399 34 F HA 0.477 4.977 4.527 -0.045 0.000 0.342 34 F C 1.252 177.247 175.800 0.324 0.000 1.106 34 F CA -0.302 57.858 58.000 0.267 0.000 1.196 34 F CB 0.842 40.092 39.000 0.416 0.000 1.163 34 F HN -0.123 nan 8.300 nan 0.000 0.547 35 K N 2.274 122.923 120.400 0.416 0.000 2.249 35 K HA 0.037 4.329 4.320 -0.046 0.000 0.280 35 K C -0.867 175.895 176.600 0.271 0.000 1.033 35 K CA -0.454 56.018 56.287 0.309 0.000 0.946 35 K CB 0.820 33.429 32.500 0.182 0.000 1.005 35 K HN 0.512 nan 8.250 nan 0.000 0.469 36 W N 5.989 127.239 121.300 -0.084 0.000 2.311 36 W HA 0.250 4.883 4.660 -0.046 0.000 0.317 36 W C -1.505 174.822 176.519 -0.320 0.000 1.065 36 W CA -1.100 55.917 57.345 -0.546 0.000 1.364 36 W CB -0.105 29.147 29.460 -0.346 0.000 1.233 36 W HN 0.351 nan 8.180 nan 0.000 0.409 37 L N 5.276 126.520 121.223 0.034 0.000 2.375 37 L HA 0.447 4.760 4.340 -0.046 0.000 0.268 37 L C 0.362 177.260 176.870 0.047 0.000 1.058 37 L CA -0.793 54.068 54.840 0.035 0.000 0.803 37 L CB 0.900 42.981 42.059 0.036 0.000 1.212 37 L HN 0.183 nan 8.230 nan 0.000 0.451 38 L N 2.975 124.198 121.223 -0.000 0.000 2.379 38 L HA 0.506 4.819 4.340 -0.046 0.000 0.269 38 L C -1.906 174.963 176.870 -0.002 0.000 1.084 38 L CA -1.692 53.142 54.840 -0.010 0.000 0.802 38 L CB 1.016 43.048 42.059 -0.045 0.000 1.175 38 L HN 0.494 nan 8.230 nan 0.000 0.448 39 P HA 0.189 nan 4.420 nan 0.000 0.276 39 P C -1.000 176.263 177.300 -0.062 0.000 1.252 39 P CA -0.363 62.721 63.100 -0.027 0.000 0.802 39 P CB 1.449 33.139 31.700 -0.017 0.000 1.035 40 V N 2.940 122.784 119.914 -0.118 0.000 2.435 40 V HA 0.136 4.228 4.120 -0.046 0.000 0.290 40 V C 1.253 177.260 176.094 -0.145 0.000 1.030 40 V CA -0.320 61.871 62.300 -0.183 0.000 0.881 40 V CB 1.271 32.830 31.823 -0.439 0.000 0.983 40 V HN 0.444 nan 8.190 nan 0.000 0.445 41 I N 4.838 125.346 120.570 -0.103 0.000 3.718 41 I HA 0.308 4.450 4.170 -0.046 0.000 0.297 41 I C 0.506 176.584 176.117 -0.066 0.000 1.220 41 I CA 1.130 62.386 61.300 -0.074 0.000 1.381 41 I CB 0.308 38.278 38.000 -0.051 0.000 1.238 41 I HN 0.493 nan 8.210 nan 0.000 0.448 42 I N -1.802 118.732 120.570 -0.061 0.000 2.582 42 I HA 0.709 4.851 4.170 -0.046 0.000 0.292 42 I C -0.380 175.724 176.117 -0.021 0.000 1.066 42 I CA -0.521 60.754 61.300 -0.042 0.000 1.053 42 I CB 2.272 40.249 38.000 -0.039 0.000 1.241 42 I HN -0.127 nan 8.210 nan 0.000 0.421 43 S N 4.125 119.828 115.700 0.006 0.000 2.552 43 S HA 0.562 5.005 4.470 -0.046 0.000 0.272 43 S C -2.479 172.156 174.600 0.059 0.000 1.150 43 S CA -0.866 57.376 58.200 0.069 0.000 0.849 43 S CB 2.077 65.373 63.200 0.159 0.000 1.113 43 S HN 0.512 nan 8.310 nan 0.000 0.458 44 P HA 0.126 nan 4.420 nan 0.000 0.222 44 P C 0.077 177.388 177.300 0.019 0.000 1.147 44 P CA 0.848 63.967 63.100 0.031 0.000 0.790 44 P CB -0.263 31.461 31.700 0.040 0.000 0.780 45 I N -5.706 114.916 120.570 0.086 0.000 2.569 45 I HA 0.736 4.878 4.170 -0.046 0.000 0.296 45 I C -0.503 175.712 176.117 0.163 0.000 1.028 45 I CA -0.669 60.686 61.300 0.092 0.000 1.082 45 I CB 2.571 40.652 38.000 0.135 0.000 1.264 45 I HN -0.367 nan 8.210 nan 0.000 0.429 46 T N 1.791 116.436 114.554 0.151 0.000 2.792 46 T HA 0.180 4.502 4.350 -0.046 0.000 0.303 46 T C -1.461 173.404 174.700 0.274 0.000 1.310 46 T CA -0.456 61.753 62.100 0.181 0.000 1.007 46 T CB 1.747 70.660 68.868 0.075 0.000 1.335 46 T HN 0.832 nan 8.240 nan 0.000 0.504 47 D N 2.302 122.843 120.400 0.236 0.000 2.520 47 D HA 0.082 4.694 4.640 -0.046 0.000 0.243 47 D C -1.163 175.398 176.300 0.435 0.000 1.160 47 D CA -1.360 52.805 54.000 0.274 0.000 0.877 47 D CB 1.477 42.387 40.800 0.184 0.000 1.150 47 D HN 0.217 nan 8.370 nan 0.000 0.494 48 P HA -0.074 nan 4.420 nan 0.000 0.223 48 P C 0.874 178.425 177.300 0.419 0.000 1.151 48 P CA 0.290 63.688 63.100 0.495 0.000 0.787 48 P CB 0.164 32.195 31.700 0.552 0.000 0.788 49 L N -3.288 118.117 121.223 0.303 0.000 3.839 49 L HA -0.176 4.137 4.340 -0.046 0.000 0.416 49 L C -0.037 177.004 176.870 0.286 0.000 1.195 49 L CA 0.522 55.476 54.840 0.191 0.000 0.946 49 L CB -1.837 40.243 42.059 0.035 0.000 1.891 49 L HN 0.345 nan 8.230 nan 0.000 0.963 50 W N 0.012 121.323 121.300 0.018 0.000 3.571 50 W HA 0.373 5.005 4.660 -0.047 0.000 0.294 50 W C -2.716 173.792 176.519 -0.018 0.000 1.257 50 W CA -1.298 56.047 57.345 -0.000 0.000 1.206 50 W CB 1.833 31.326 29.460 0.055 0.000 1.325 50 W HN -0.345 nan 8.180 nan 0.000 0.546 51 P HA 0.172 nan 4.420 nan 0.000 0.272 51 P C -0.940 175.920 177.300 -0.733 0.000 1.223 51 P CA 0.695 63.092 63.100 -1.172 0.000 0.784 51 P CB 0.811 32.029 31.700 -0.802 0.000 0.923 52 D N 1.399 121.333 120.400 -0.776 0.000 2.521 52 D HA 0.118 4.730 4.640 -0.046 0.000 0.195 52 D C -2.295 173.770 176.300 -0.393 0.000 1.286 52 D CA -1.300 52.420 54.000 -0.465 0.000 0.854 52 D CB 1.250 41.903 40.800 -0.244 0.000 1.723 52 D HN -0.023 nan 8.370 nan 0.000 0.550 53 P HA 0.001 nan 4.420 nan 0.000 0.221 53 P C 0.871 178.111 177.300 -0.100 0.000 1.145 53 P CA 0.886 63.862 63.100 -0.207 0.000 0.795 53 P CB 0.354 31.929 31.700 -0.209 0.000 0.775 54 A N -0.890 121.866 122.820 -0.107 0.000 2.218 54 A HA 0.377 4.669 4.320 -0.046 0.000 0.209 54 A C 1.300 178.904 177.584 0.034 0.000 1.168 54 A CA 0.574 52.598 52.037 -0.021 0.000 0.804 54 A CB -0.641 18.339 19.000 -0.033 0.000 0.834 54 A HN 0.282 nan 8.150 nan 0.000 0.482 55 G N -1.388 107.437 108.800 0.041 0.000 2.441 55 G HA2 0.497 4.429 3.960 -0.046 0.000 0.334 55 G HA3 0.497 4.429 3.960 -0.046 0.000 0.334 55 G C 0.005 175.048 174.900 0.240 0.000 1.161 55 G CA -0.314 44.866 45.100 0.133 0.000 0.935 55 G HN 0.266 nan 8.290 nan 0.000 0.488 56 E N -0.085 120.233 120.200 0.197 0.000 2.452 56 E HA 0.201 4.523 4.350 -0.046 0.000 0.197 56 E C 1.613 178.266 176.600 0.088 0.000 1.022 56 E CA 0.379 56.882 56.400 0.171 0.000 0.890 56 E CB 0.531 30.265 29.700 0.056 0.000 0.918 56 E HN 0.898 nan 8.360 nan 0.000 0.496 57 G N 2.648 111.530 108.800 0.136 0.000 2.147 57 G HA2 -0.291 3.641 3.960 -0.046 0.000 0.244 57 G HA3 -0.291 3.641 3.960 -0.046 0.000 0.244 57 G C 0.428 175.214 174.900 -0.189 0.000 1.005 57 G CA 0.592 45.582 45.100 -0.183 0.000 0.713 57 G HN 0.208 nan 8.290 nan 0.000 0.515 58 M N -0.201 119.376 119.600 -0.038 0.000 2.226 58 M HA 0.547 4.999 4.480 -0.046 0.000 0.324 58 M C 0.212 176.570 176.300 0.096 0.000 1.112 58 M CA 0.109 55.409 55.300 -0.001 0.000 1.176 58 M CB 0.192 32.808 32.600 0.028 0.000 1.430 58 M HN 0.126 nan 8.290 nan 0.000 0.462 59 E N 2.576 122.806 120.200 0.051 0.000 2.383 59 E HA 0.328 4.650 4.350 -0.046 0.000 0.264 59 E C -2.169 174.471 176.600 0.068 0.000 1.050 59 E CA -1.186 55.242 56.400 0.047 0.000 0.896 59 E CB 0.046 29.735 29.700 -0.019 0.000 0.982 59 E HN 0.497 nan 8.360 nan 0.000 0.424 60 P HA 0.031 nan 4.420 nan 0.000 0.272 60 P C -0.713 176.526 177.300 -0.102 0.000 1.230 60 P CA -0.232 62.696 63.100 -0.288 0.000 0.788 60 P CB 0.463 31.767 31.700 -0.659 0.000 0.949 61 A N 2.086 124.876 122.820 -0.050 0.000 2.531 61 A HA 0.135 4.427 4.320 -0.046 0.000 0.236 61 A C 0.244 177.790 177.584 -0.063 0.000 1.062 61 A CA 0.313 52.327 52.037 -0.038 0.000 0.760 61 A CB -0.476 18.518 19.000 -0.010 0.000 0.995 61 A HN 0.581 nan 8.150 nan 0.000 0.501 62 E N -0.027 120.140 120.200 -0.054 0.000 2.293 62 E HA 0.589 4.911 4.350 -0.046 0.000 0.270 62 E C -1.516 175.054 176.600 -0.050 0.000 0.879 62 E CA -0.675 55.691 56.400 -0.058 0.000 0.756 62 E CB 2.480 32.144 29.700 -0.060 0.000 1.208 62 E HN 0.511 nan 8.360 nan 0.000 0.428 63 V N 1.709 121.591 119.914 -0.053 0.000 2.971 63 V HA 0.286 4.378 4.120 -0.046 0.000 0.309 63 V C -1.462 174.595 176.094 -0.060 0.000 1.130 63 V CA -0.657 61.610 62.300 -0.056 0.000 0.964 63 V CB 2.151 33.937 31.823 -0.061 0.000 1.029 63 V HN 0.592 nan 8.190 nan 0.000 0.427 64 E N 5.528 125.691 120.200 -0.061 0.000 2.229 64 E HA 0.421 4.744 4.350 -0.046 0.000 0.283 64 E C -0.948 175.589 176.600 -0.105 0.000 1.030 64 E CA -0.302 56.061 56.400 -0.062 0.000 0.836 64 E CB 1.559 31.232 29.700 -0.044 0.000 1.068 64 E HN 0.434 nan 8.360 nan 0.000 0.401 65 I N 3.797 124.298 120.570 -0.115 0.000 2.439 65 I HA 0.084 4.227 4.170 -0.046 0.000 0.285 65 I C -0.511 175.515 176.117 -0.153 0.000 1.021 65 I CA -0.835 60.313 61.300 -0.252 0.000 1.091 65 I CB 0.409 38.280 38.000 -0.215 0.000 1.242 65 I HN 0.519 nan 8.210 nan 0.000 0.439 66 Y N 4.656 124.953 120.300 -0.005 0.000 3.491 66 Y HA -0.204 4.319 4.550 -0.046 0.000 0.215 66 Y C 1.550 177.448 175.900 -0.004 0.000 1.219 66 Y CA 1.047 59.145 58.100 -0.003 0.000 1.485 66 Y CB -2.102 36.357 38.460 -0.002 0.000 1.450 66 Y HN 0.955 nan 8.280 nan 0.000 0.603 67 G N -2.259 106.587 108.800 0.077 0.000 2.159 67 G HA2 -0.152 3.780 3.960 -0.046 0.000 0.256 67 G HA3 -0.152 3.780 3.960 -0.046 0.000 0.256 67 G C -0.192 174.729 174.900 0.034 0.000 0.977 67 G CA -0.050 45.079 45.100 0.047 0.000 0.652 67 G HN 0.720 nan 8.290 nan 0.000 0.531 68 V N 0.609 120.544 119.914 0.034 0.000 2.604 68 V HA 0.514 4.607 4.120 -0.046 0.000 0.305 68 V C 0.581 176.675 176.094 -0.000 0.000 1.043 68 V CA -1.003 61.312 62.300 0.025 0.000 0.888 68 V CB 1.952 33.804 31.823 0.049 0.000 0.995 68 V HN 0.377 nan 8.190 nan 0.000 0.429 69 K N 5.150 125.545 120.400 -0.009 0.000 2.383 69 K HA 0.352 4.644 4.320 -0.046 0.000 0.286 69 K C -0.701 175.884 176.600 -0.025 0.000 1.051 69 K CA -0.151 56.121 56.287 -0.024 0.000 0.974 69 K CB 0.353 32.835 32.500 -0.031 0.000 0.968 69 K HN 0.506 nan 8.250 nan 0.000 0.475 70 M N 3.917 123.497 119.600 -0.034 0.000 2.528 70 M HA 0.381 4.834 4.480 -0.046 0.000 0.321 70 M C -0.370 175.901 176.300 -0.048 0.000 1.153 70 M CA -0.629 54.652 55.300 -0.031 0.000 0.951 70 M CB 1.865 34.446 32.600 -0.030 0.000 1.705 70 M HN 0.524 nan 8.290 nan 0.000 0.451 71 R N 1.196 121.666 120.500 -0.050 0.000 2.346 71 R HA 0.633 4.945 4.340 -0.046 0.000 0.311 71 R C -0.895 175.363 176.300 -0.071 0.000 0.983 71 R CA -0.921 55.131 56.100 -0.081 0.000 0.880 71 R CB 1.236 31.472 30.300 -0.106 0.000 1.100 71 R HN 0.417 nan 8.270 nan 0.000 0.453 72 L N 1.650 122.826 121.223 -0.077 0.000 2.456 72 L HA 0.068 4.380 4.340 -0.046 0.000 0.272 72 L C 0.497 177.333 176.870 -0.058 0.000 1.189 72 L CA 0.705 55.512 54.840 -0.055 0.000 0.846 72 L CB 0.815 42.856 42.059 -0.030 0.000 1.111 72 L HN 0.605 nan 8.230 nan 0.000 0.475 73 T N 2.676 117.209 114.554 -0.035 0.000 2.765 73 T HA -0.028 4.294 4.350 -0.046 0.000 0.284 73 T C 1.347 176.089 174.700 0.069 0.000 0.946 73 T CA 0.330 62.425 62.100 -0.009 0.000 1.185 73 T CB -0.265 68.575 68.868 -0.047 0.000 0.887 73 T HN 0.538 nan 8.240 nan 0.000 0.532 74 H N 1.917 120.993 119.070 0.011 0.000 2.307 74 H HA 0.040 4.568 4.556 -0.045 0.000 0.303 74 H C 1.501 176.832 175.328 0.005 0.000 1.073 74 H CA 0.744 56.810 56.048 0.030 0.000 1.338 74 H CB 0.442 30.253 29.762 0.082 0.000 1.389 74 H HN 0.635 nan 8.280 nan 0.000 0.503 75 S N -1.136 114.650 115.700 0.143 0.000 2.588 75 S HA 0.187 4.630 4.470 -0.046 0.000 0.269 75 S C -0.205 174.416 174.600 0.034 0.000 1.157 75 S CA -0.929 57.297 58.200 0.042 0.000 0.824 75 S CB 1.431 64.644 63.200 0.022 0.000 1.126 75 S HN 0.165 nan 8.310 nan 0.000 0.464 76 M N 1.779 121.384 119.600 0.008 0.000 2.581 76 M HA 0.202 4.654 4.480 -0.046 0.000 0.224 76 M C 1.358 177.682 176.300 0.042 0.000 1.171 76 M CA -0.008 55.322 55.300 0.051 0.000 0.993 76 M CB -0.576 32.037 32.600 0.023 0.000 1.685 76 M HN 0.801 nan 8.290 nan 0.000 0.479 77 I N 1.251 121.765 120.570 -0.093 0.000 2.151 77 I HA -0.318 3.825 4.170 -0.046 0.000 0.243 77 I C 1.811 177.830 176.117 -0.163 0.000 1.080 77 I CA 2.081 63.229 61.300 -0.254 0.000 1.339 77 I CB -0.154 37.419 38.000 -0.712 0.000 1.039 77 I HN 0.323 nan 8.210 nan 0.000 0.409 78 L N -0.745 120.402 121.223 -0.127 0.000 2.046 78 L HA -0.235 4.077 4.340 -0.046 0.000 0.208 78 L C 2.555 179.427 176.870 0.005 0.000 1.077 78 L CA 1.630 56.421 54.840 -0.080 0.000 0.747 78 L CB -1.247 40.700 42.059 -0.187 0.000 0.896 78 L HN 0.321 nan 8.230 nan 0.000 0.432 79 H N 0.077 119.185 119.070 0.064 0.000 2.421 79 H HA -0.099 4.429 4.556 -0.046 0.000 0.298 79 H C 2.241 177.615 175.328 0.075 0.000 1.087 79 H CA 1.110 57.207 56.048 0.081 0.000 1.330 79 H CB -0.016 29.779 29.762 0.056 0.000 1.388 79 H HN 0.213 nan 8.280 nan 0.000 0.526 80 K N 0.504 120.992 120.400 0.146 0.000 2.057 80 K HA -0.169 4.124 4.320 -0.046 0.000 0.207 80 K C 2.072 178.737 176.600 0.109 0.000 1.049 80 K CA 1.398 57.751 56.287 0.109 0.000 0.931 80 K CB -0.066 32.471 32.500 0.061 0.000 0.714 80 K HN 0.461 nan 8.250 nan 0.000 0.440 81 Q N 0.635 120.504 119.800 0.115 0.000 2.124 81 Q HA -0.092 4.221 4.340 -0.046 0.000 0.202 81 Q C 2.212 178.292 176.000 0.134 0.000 0.977 81 Q CA 1.033 56.926 55.803 0.151 0.000 0.850 81 Q CB -0.079 28.811 28.738 0.253 0.000 0.901 81 Q HN 0.329 nan 8.270 nan 0.000 0.429 82 L N -0.062 121.239 121.223 0.131 0.000 2.093 82 L HA -0.124 4.188 4.340 -0.046 0.000 0.208 82 L C 2.493 179.416 176.870 0.089 0.000 1.085 82 L CA 0.742 55.641 54.840 0.098 0.000 0.755 82 L CB -0.596 41.510 42.059 0.077 0.000 0.904 82 L HN 0.192 nan 8.230 nan 0.000 0.435 83 A N 0.405 123.287 122.820 0.104 0.000 1.902 83 A HA -0.182 4.110 4.320 -0.046 0.000 0.217 83 A C 2.141 179.771 177.584 0.076 0.000 1.181 83 A CA 1.342 53.435 52.037 0.094 0.000 0.623 83 A CB -0.438 18.628 19.000 0.109 0.000 0.818 83 A HN 0.260 nan 8.150 nan 0.000 0.443 84 I N -0.030 120.586 120.570 0.077 0.000 2.315 84 I HA -0.197 3.945 4.170 -0.046 0.000 0.248 84 I C 2.845 178.985 176.117 0.038 0.000 1.117 84 I CA 1.310 62.643 61.300 0.055 0.000 1.404 84 I CB -1.559 36.476 38.000 0.059 0.000 1.071 84 I HN 0.361 nan 8.210 nan 0.000 0.419 85 A N 0.233 123.080 122.820 0.046 0.000 2.070 85 A HA -0.136 4.156 4.320 -0.046 0.000 0.220 85 A C 2.214 179.815 177.584 0.027 0.000 1.159 85 A CA 1.099 53.156 52.037 0.032 0.000 0.656 85 A CB -0.528 18.493 19.000 0.035 0.000 0.800 85 A HN 0.388 nan 8.150 nan 0.000 0.453 86 M N -1.077 118.545 119.600 0.036 0.000 2.618 86 M HA 0.135 4.587 4.480 -0.046 0.000 0.240 86 M C 1.285 177.600 176.300 0.024 0.000 1.123 86 M CA 0.741 56.060 55.300 0.032 0.000 1.060 86 M CB 0.033 32.658 32.600 0.043 0.000 1.535 86 M HN 0.613 nan 8.290 nan 0.000 0.507 87 G N 0.822 109.632 108.800 0.018 0.000 2.147 87 G HA2 -0.250 3.683 3.960 -0.046 0.000 0.244 87 G HA3 -0.250 3.683 3.960 -0.046 0.000 0.244 87 G C 0.524 175.430 174.900 0.011 0.000 1.005 87 G CA -0.062 45.042 45.100 0.008 0.000 0.713 87 G HN 0.498 nan 8.290 nan 0.000 0.515 88 L N -1.114 120.123 121.223 0.023 0.000 2.492 88 L HA 0.180 4.492 4.340 -0.046 0.000 0.223 88 L C 2.179 179.057 176.870 0.014 0.000 1.132 88 L CA 1.403 56.261 54.840 0.030 0.000 0.850 88 L CB -0.228 41.863 42.059 0.054 0.000 0.966 88 L HN 0.446 nan 8.230 nan 0.000 0.454 89 K N -0.645 119.754 120.400 -0.001 0.000 8.070 89 K HA -0.231 4.061 4.320 -0.046 0.000 0.487 89 K C 0.078 176.636 176.600 -0.071 0.000 0.363 89 K CA 1.863 58.128 56.287 -0.037 0.000 1.957 89 K CB -0.791 31.676 32.500 -0.055 0.000 0.676 89 K HN 0.185 nan 8.250 nan 0.000 0.908 90 K N 0.755 121.089 120.400 -0.110 0.000 2.601 90 K HA 0.460 4.752 4.320 -0.046 0.000 0.249 90 K C -1.114 175.509 176.600 0.037 0.000 0.966 90 K CA -0.518 55.605 56.287 -0.273 0.000 0.827 90 K CB 1.880 33.868 32.500 -0.854 0.000 1.178 90 K HN 0.261 nan 8.250 nan 0.000 0.437 91 I N -0.158 120.619 120.570 0.345 0.000 2.769 91 I HA 0.738 4.880 4.170 -0.046 0.000 0.298 91 I C -0.877 175.639 176.117 0.665 0.000 1.128 91 I CA -0.975 60.598 61.300 0.455 0.000 1.031 91 I CB 1.521 39.665 38.000 0.241 0.000 1.235 91 I HN 0.530 nan 8.210 nan 0.000 0.423 92 F N 3.908 124.018 119.950 0.267 0.000 2.626 92 F HA 0.928 5.427 4.527 -0.046 0.000 0.311 92 F C -1.715 174.103 175.800 0.030 0.000 1.088 92 F CA -1.333 56.685 58.000 0.031 0.000 0.949 92 F CB 1.755 40.528 39.000 -0.378 0.000 1.322 92 F HN 0.595 nan 8.300 nan 0.000 0.461 93 V N 3.372 123.261 119.914 -0.042 0.000 2.969 93 V HA 0.456 4.548 4.120 -0.046 0.000 0.304 93 V C -1.583 174.548 176.094 0.062 0.000 1.192 93 V CA -0.964 61.302 62.300 -0.058 0.000 0.962 93 V CB 2.300 34.133 31.823 0.017 0.000 1.045 93 V HN 0.932 nan 8.190 nan 0.000 0.428 94 L N 5.329 126.623 121.223 0.119 0.000 2.334 94 L HA 0.445 4.757 4.340 -0.046 0.000 0.286 94 L C 0.444 177.369 176.870 0.091 0.000 1.108 94 L CA 0.310 55.233 54.840 0.138 0.000 0.875 94 L CB 1.125 43.310 42.059 0.209 0.000 1.246 94 L HN 0.691 nan 8.230 nan 0.000 0.439 95 S N 5.255 120.988 115.700 0.055 0.000 2.448 95 S HA 0.489 4.931 4.470 -0.046 0.000 0.320 95 S C -2.402 172.173 174.600 -0.041 0.000 1.071 95 S CA -1.563 56.642 58.200 0.007 0.000 1.113 95 S CB 1.019 64.220 63.200 0.001 0.000 0.972 95 S HN 0.193 nan 8.310 nan 0.000 0.465 96 P HA 0.214 nan 4.420 nan 0.000 0.268 96 P C -0.893 176.281 177.300 -0.211 0.000 1.204 96 P CA -0.052 62.972 63.100 -0.127 0.000 0.768 96 P CB 0.321 31.977 31.700 -0.074 0.000 0.842 97 N N 2.252 120.695 118.700 -0.427 0.000 2.269 97 N HA 0.538 5.251 4.740 -0.046 0.000 0.304 97 N C -1.097 174.184 175.510 -0.382 0.000 1.072 97 N CA -0.672 52.096 53.050 -0.469 0.000 0.802 97 N CB 1.331 39.302 38.487 -0.859 0.000 1.348 97 N HN 0.204 nan 8.380 nan 0.000 0.484 98 I N 2.071 122.582 120.570 -0.099 0.000 2.410 98 I HA 0.345 4.487 4.170 -0.046 0.000 0.286 98 I C -0.500 175.741 176.117 0.207 0.000 1.009 98 I CA -0.269 61.071 61.300 0.066 0.000 1.111 98 I CB 1.274 39.327 38.000 0.087 0.000 1.262 98 I HN 0.302 nan 8.210 nan 0.000 0.443 99 R N 6.613 127.264 120.500 0.252 0.000 2.507 99 R HA 0.481 4.794 4.340 -0.046 0.000 0.298 99 R C -0.977 175.467 176.300 0.241 0.000 1.087 99 R CA -0.676 55.568 56.100 0.240 0.000 0.917 99 R CB 1.564 31.994 30.300 0.217 0.000 1.173 99 R HN 0.527 nan 8.270 nan 0.000 0.472 100 L N 3.508 124.838 121.223 0.178 0.000 2.480 100 L HA 0.187 4.500 4.340 -0.046 0.000 0.243 100 L C 0.296 177.199 176.870 0.055 0.000 1.315 100 L CA 0.123 55.011 54.840 0.080 0.000 1.231 100 L CB -0.463 41.607 42.059 0.019 0.000 1.444 100 L HN 0.443 nan 8.230 nan 0.000 0.409 101 E N 0.497 120.750 120.200 0.089 0.000 2.374 101 E HA 0.170 4.492 4.350 -0.046 0.000 0.260 101 E C 0.417 177.025 176.600 0.013 0.000 1.101 101 E CA -0.285 56.143 56.400 0.046 0.000 0.907 101 E CB 0.992 30.719 29.700 0.046 0.000 1.014 101 E HN 0.468 nan 8.360 nan 0.000 0.427 102 S N 0.591 116.284 115.700 -0.012 0.000 2.634 102 S HA 0.247 4.689 4.470 -0.046 0.000 0.261 102 S C 1.447 176.038 174.600 -0.015 0.000 1.271 102 S CA -0.043 58.146 58.200 -0.018 0.000 0.985 102 S CB 1.221 64.409 63.200 -0.021 0.000 0.968 102 S HN 0.672 nan 8.310 nan 0.000 0.568 103 R N 0.259 120.753 120.500 -0.009 0.000 2.200 103 R HA -0.088 4.225 4.340 -0.046 0.000 0.234 103 R C 2.188 178.481 176.300 -0.012 0.000 1.127 103 R CA 2.227 58.327 56.100 0.000 0.000 0.989 103 R CB -1.904 28.397 30.300 0.003 0.000 0.869 103 R HN 0.889 nan 8.270 nan 0.000 0.459 104 Q N -0.106 119.678 119.800 -0.026 0.000 2.291 104 Q HA -0.032 4.280 4.340 -0.046 0.000 0.205 104 Q C 1.183 177.136 176.000 -0.077 0.000 0.970 104 Q CA 0.979 56.760 55.803 -0.036 0.000 0.876 104 Q CB 0.274 28.994 28.738 -0.030 0.000 0.935 104 Q HN 0.382 nan 8.270 nan 0.000 0.455 105 K N 0.776 121.100 120.400 -0.127 0.000 2.404 105 K HA 0.008 4.301 4.320 -0.046 0.000 0.194 105 K C -0.129 176.372 176.600 -0.165 0.000 1.023 105 K CA 0.198 56.305 56.287 -0.300 0.000 1.094 105 K CB 0.235 32.450 32.500 -0.476 0.000 0.841 105 K HN 0.060 nan 8.250 nan 0.000 0.523 106 D N 2.659 123.042 120.400 -0.028 0.000 2.551 106 D HA -0.027 4.586 4.640 -0.046 0.000 0.223 106 D C -0.102 176.238 176.300 0.067 0.000 1.144 106 D CA -0.050 53.982 54.000 0.053 0.000 1.025 106 D CB 0.080 40.917 40.800 0.061 0.000 1.085 106 D HN 0.100 nan 8.370 nan 0.000 0.506 107 D N 1.103 121.560 120.400 0.095 0.000 2.469 107 D HA 0.203 4.815 4.640 -0.046 0.000 0.215 107 D C 1.510 177.857 176.300 0.079 0.000 1.154 107 D CA 0.081 54.131 54.000 0.083 0.000 0.832 107 D CB 0.088 40.934 40.800 0.077 0.000 1.008 107 D HN 0.362 nan 8.370 nan 0.000 0.506 108 G N 1.904 110.778 108.800 0.122 0.000 2.217 108 G HA2 -0.376 3.556 3.960 -0.046 0.000 0.246 108 G HA3 -0.376 3.556 3.960 -0.046 0.000 0.246 108 G C 1.175 176.106 174.900 0.052 0.000 0.990 108 G CA 0.314 45.465 45.100 0.086 0.000 0.627 108 G HN 0.580 nan 8.290 nan 0.000 0.522 109 R N -0.175 120.360 120.500 0.058 0.000 2.404 109 R HA 0.374 4.686 4.340 -0.046 0.000 0.237 109 R C 0.253 176.462 176.300 -0.150 0.000 0.907 109 R CA 0.011 56.086 56.100 -0.042 0.000 1.063 109 R CB 0.174 30.412 30.300 -0.102 0.000 1.134 109 R HN 0.444 nan 8.270 nan 0.000 0.529 110 H N 0.801 119.851 119.070 -0.033 0.000 2.479 110 H HA 0.715 5.241 4.556 -0.049 0.000 0.335 110 H C -0.648 174.684 175.328 0.007 0.000 1.142 110 H CA -0.028 55.989 56.048 -0.050 0.000 1.234 110 H CB 1.970 31.726 29.762 -0.009 0.000 1.503 110 H HN 0.344 nan 8.280 nan 0.000 0.510 111 A N 1.773 124.670 122.820 0.127 0.000 2.498 111 A HA 0.330 4.622 4.320 -0.046 0.000 0.298 111 A C -0.412 177.361 177.584 0.316 0.000 1.075 111 A CA -0.881 51.258 52.037 0.171 0.000 0.714 111 A CB 0.464 19.529 19.000 0.108 0.000 1.299 111 A HN 0.905 nan 8.150 nan 0.000 0.407 112 Y N 0.072 120.512 120.300 0.234 0.000 2.544 112 Y HA 0.376 4.897 4.550 -0.047 0.000 0.286 112 Y C 0.393 176.424 175.900 0.219 0.000 1.141 112 Y CA 0.766 59.002 58.100 0.225 0.000 1.299 112 Y CB 0.131 38.675 38.460 0.140 0.000 1.030 112 Y HN 0.635 nan 8.280 nan 0.000 0.543 113 E N 0.998 121.207 120.200 0.015 0.000 2.263 113 E HA 0.521 4.843 4.350 -0.046 0.000 0.268 113 E C -1.317 175.354 176.600 0.119 0.000 0.884 113 E CA -0.968 55.426 56.400 -0.009 0.000 0.766 113 E CB 1.464 31.091 29.700 -0.121 0.000 1.196 113 E HN 0.222 nan 8.360 nan 0.000 0.416 114 F N -0.175 119.780 119.950 0.008 0.000 2.779 114 F HA 0.656 5.157 4.527 -0.042 0.000 0.316 114 F C -1.350 174.469 175.800 0.032 0.000 1.164 114 F CA -0.934 57.076 58.000 0.016 0.000 0.924 114 F CB 1.629 40.640 39.000 0.018 0.000 1.348 114 F HN 0.161 nan 8.300 nan 0.000 0.467 115 T N 1.383 116.082 114.554 0.242 0.000 2.824 115 T HA 0.420 4.742 4.350 -0.046 0.000 0.282 115 T C -1.128 173.716 174.700 0.239 0.000 0.993 115 T CA -0.590 61.585 62.100 0.124 0.000 0.967 115 T CB 1.587 70.521 68.868 0.110 0.000 0.960 115 T HN 0.574 nan 8.240 nan 0.000 0.441 116 Q N 2.010 121.906 119.800 0.159 0.000 2.282 116 Q HA 0.451 4.763 4.340 -0.046 0.000 0.260 116 Q C -0.732 175.336 176.000 0.114 0.000 0.964 116 Q CA -0.736 55.170 55.803 0.171 0.000 0.880 116 Q CB 2.552 31.390 28.738 0.165 0.000 1.286 116 Q HN 0.536 nan 8.270 nan 0.000 0.445 117 L N 3.238 124.526 121.223 0.108 0.000 2.433 117 L HA 0.164 4.476 4.340 -0.046 0.000 0.284 117 L C -0.847 176.081 176.870 0.097 0.000 1.120 117 L CA 0.030 54.914 54.840 0.073 0.000 0.879 117 L CB 0.214 42.278 42.059 0.008 0.000 1.232 117 L HN 0.513 nan 8.230 nan 0.000 0.454 118 D N 5.213 125.669 120.400 0.093 0.000 2.344 118 D HA 0.416 5.028 4.640 -0.046 0.000 0.239 118 D C -1.011 175.368 176.300 0.132 0.000 1.064 118 D CA -0.002 54.037 54.000 0.065 0.000 0.829 118 D CB 1.073 41.895 40.800 0.036 0.000 1.129 118 D HN 0.262 nan 8.370 nan 0.000 0.506 119 F N 0.907 120.855 119.950 -0.003 0.000 2.613 119 F HA 0.835 5.333 4.527 -0.047 0.000 0.314 119 F C -0.869 175.052 175.800 0.201 0.000 1.075 119 F CA -1.075 56.971 58.000 0.077 0.000 0.945 119 F CB 1.695 40.595 39.000 -0.166 0.000 1.310 119 F HN 0.058 nan 8.300 nan 0.000 0.467 120 E N 0.963 121.437 120.200 0.458 0.000 2.352 120 E HA 0.713 5.035 4.350 -0.046 0.000 0.280 120 E C -2.137 174.673 176.600 0.351 0.000 0.930 120 E CA -0.727 55.849 56.400 0.293 0.000 0.765 120 E CB 2.586 32.380 29.700 0.155 0.000 1.219 120 E HN 0.695 nan 8.360 nan 0.000 0.434 121 V N 3.172 123.239 119.914 0.255 0.000 2.525 121 V HA 0.325 4.417 4.120 -0.046 0.000 0.299 121 V C -0.219 175.918 176.094 0.070 0.000 1.034 121 V CA -0.954 61.428 62.300 0.137 0.000 0.863 121 V CB 1.666 33.595 31.823 0.177 0.000 0.999 121 V HN 0.757 nan 8.190 nan 0.000 0.423 122 E N 4.405 124.614 120.200 0.015 0.000 2.465 122 E HA 0.105 4.427 4.350 -0.046 0.000 0.260 122 E C 0.604 177.184 176.600 -0.033 0.000 0.980 122 E CA 0.207 56.596 56.400 -0.019 0.000 0.927 122 E CB 0.193 29.869 29.700 -0.040 0.000 0.934 122 E HN 0.589 nan 8.360 nan 0.000 0.459 123 R N 0.472 120.935 120.500 -0.061 0.000 3.989 123 R HA -0.237 4.076 4.340 -0.046 0.000 0.377 123 R C -0.285 176.002 176.300 -0.021 0.000 1.158 123 R CA 0.533 56.588 56.100 -0.076 0.000 1.035 123 R CB -2.146 28.099 30.300 -0.093 0.000 1.557 123 R HN 0.546 nan 8.270 nan 0.000 0.551 124 A N 1.410 124.245 122.820 0.024 0.000 2.386 124 A HA 0.427 4.720 4.320 -0.046 0.000 0.248 124 A C 0.424 178.052 177.584 0.072 0.000 1.082 124 A CA 0.075 52.147 52.037 0.059 0.000 0.789 124 A CB 0.483 19.551 19.000 0.114 0.000 1.025 124 A HN 0.031 nan 8.150 nan 0.000 0.490 125 K N 1.666 122.104 120.400 0.063 0.000 2.211 125 K HA 0.320 4.612 4.320 -0.046 0.000 0.237 125 K C 1.498 178.139 176.600 0.069 0.000 1.002 125 K CA -0.472 55.860 56.287 0.075 0.000 0.885 125 K CB 1.119 33.645 32.500 0.044 0.000 1.136 125 K HN 0.871 nan 8.250 nan 0.000 0.448 126 M N -0.798 118.861 119.600 0.099 0.000 2.108 126 M HA -0.175 4.278 4.480 -0.046 0.000 0.261 126 M C 1.410 177.579 176.300 -0.218 0.000 1.066 126 M CA 1.960 57.275 55.300 0.025 0.000 1.107 126 M CB -0.343 32.384 32.600 0.212 0.000 1.356 126 M HN 0.499 nan 8.290 nan 0.000 0.406 127 E N 1.405 121.532 120.200 -0.122 0.000 2.110 127 E HA -0.172 4.150 4.350 -0.046 0.000 0.193 127 E C 1.569 178.086 176.600 -0.137 0.000 0.988 127 E CA 1.881 58.186 56.400 -0.159 0.000 0.804 127 E CB -0.253 29.393 29.700 -0.091 0.000 0.745 127 E HN 0.584 nan 8.360 nan 0.000 0.458 128 D N -0.060 120.300 120.400 -0.067 0.000 2.097 128 D HA -0.161 4.452 4.640 -0.046 0.000 0.195 128 D C 1.810 178.112 176.300 0.004 0.000 0.989 128 D CA 0.939 54.930 54.000 -0.014 0.000 0.827 128 D CB -0.084 40.735 40.800 0.032 0.000 0.966 128 D HN 0.249 nan 8.370 nan 0.000 0.456 129 I N 0.672 121.226 120.570 -0.025 0.000 2.353 129 I HA -0.123 4.019 4.170 -0.046 0.000 0.248 129 I C 2.484 178.543 176.117 -0.096 0.000 1.119 129 I CA 0.711 62.039 61.300 0.048 0.000 1.417 129 I CB -0.828 37.221 38.000 0.080 0.000 1.078 129 I HN 0.022 nan 8.210 nan 0.000 0.421 130 M N -0.143 119.195 119.600 -0.437 0.000 2.117 130 M HA -0.159 4.293 4.480 -0.046 0.000 0.262 130 M C 2.334 178.592 176.300 -0.070 0.000 1.065 130 M CA 1.566 56.532 55.300 -0.557 0.000 1.114 130 M CB -0.365 31.563 32.600 -1.119 0.000 1.361 130 M HN 0.074 nan 8.290 nan 0.000 0.408 131 R N 0.230 120.676 120.500 -0.090 0.000 2.092 131 R HA -0.071 4.241 4.340 -0.046 0.000 0.231 131 R C 2.166 178.485 176.300 0.032 0.000 1.119 131 R CA 1.116 57.203 56.100 -0.023 0.000 0.970 131 R CB -1.058 29.215 30.300 -0.046 0.000 0.864 131 R HN 0.329 nan 8.270 nan 0.000 0.440 132 L N 1.093 122.359 121.223 0.071 0.000 2.046 132 L HA -0.073 4.240 4.340 -0.046 0.000 0.208 132 L C 2.111 179.033 176.870 0.087 0.000 1.077 132 L CA 1.535 56.443 54.840 0.112 0.000 0.747 132 L CB -0.367 41.796 42.059 0.174 0.000 0.896 132 L HN 0.033 nan 8.230 nan 0.000 0.432 133 I N -0.599 120.077 120.570 0.175 0.000 2.286 133 I HA -0.275 3.868 4.170 -0.046 0.000 0.248 133 I C 2.362 178.545 176.117 0.109 0.000 1.115 133 I CA 1.314 62.729 61.300 0.191 0.000 1.392 133 I CB -0.372 37.899 38.000 0.452 0.000 1.065 133 I HN 0.353 nan 8.210 nan 0.000 0.418 134 E N 0.479 120.763 120.200 0.141 0.000 2.077 134 E HA -0.273 4.049 4.350 -0.046 0.000 0.193 134 E C 2.272 178.819 176.600 -0.088 0.000 0.989 134 E CA 1.095 57.464 56.400 -0.053 0.000 0.800 134 E CB -0.118 29.466 29.700 -0.192 0.000 0.746 134 E HN 0.339 nan 8.360 nan 0.000 0.452 135 R N 0.653 121.123 120.500 -0.051 0.000 2.081 135 R HA -0.157 4.155 4.340 -0.046 0.000 0.235 135 R C 2.411 178.662 176.300 -0.082 0.000 1.131 135 R CA 0.941 57.029 56.100 -0.019 0.000 0.960 135 R CB -0.237 30.097 30.300 0.057 0.000 0.856 135 R HN 0.132 nan 8.270 nan 0.000 0.436 136 L N 0.318 121.345 121.223 -0.327 0.000 1.989 136 L HA -0.143 4.170 4.340 -0.046 0.000 0.211 136 L C 2.038 178.694 176.870 -0.357 0.000 1.071 136 L CA 1.681 56.097 54.840 -0.708 0.000 0.749 136 L CB -0.471 40.988 42.059 -0.999 0.000 0.890 136 L HN 0.033 nan 8.230 nan 0.000 0.431 137 V N -1.071 118.662 119.914 -0.303 0.000 2.358 137 V HA -0.313 3.779 4.120 -0.046 0.000 0.246 137 V C 2.275 178.056 176.094 -0.522 0.000 1.047 137 V CA 2.006 64.019 62.300 -0.477 0.000 1.035 137 V CB -0.932 30.641 31.823 -0.416 0.000 0.658 137 V HN 0.640 nan 8.190 nan 0.000 0.452 138 Y N 1.789 121.901 120.300 -0.313 0.000 2.128 138 Y HA -0.187 4.336 4.550 -0.046 0.000 0.284 138 Y C 2.361 178.168 175.900 -0.155 0.000 1.154 138 Y CA 2.000 59.998 58.100 -0.171 0.000 1.149 138 Y CB -0.799 37.601 38.460 -0.100 0.000 0.976 138 Y HN 0.207 nan 8.280 nan 0.000 0.505 139 G N 0.149 108.945 108.800 -0.006 0.000 2.418 139 G HA2 -0.290 3.642 3.960 -0.046 0.000 0.217 139 G HA3 -0.290 3.642 3.960 -0.046 0.000 0.217 139 G C 1.563 176.217 174.900 -0.410 0.000 1.158 139 G CA 1.021 46.093 45.100 -0.046 0.000 0.771 139 G HN 0.448 nan 8.290 nan 0.000 0.545 140 L N -0.261 120.632 121.223 -0.550 0.000 2.046 140 L HA 0.086 4.398 4.340 -0.046 0.000 0.208 140 L C 2.440 178.961 176.870 -0.582 0.000 1.077 140 L CA 1.511 55.860 54.840 -0.819 0.000 0.747 140 L CB -0.590 41.164 42.059 -0.508 0.000 0.896 140 L HN 0.143 nan 8.230 nan 0.000 0.432 141 F N 0.072 119.683 119.950 -0.565 0.000 2.186 141 F HA -0.082 4.420 4.527 -0.041 0.000 0.299 141 F C 2.563 177.984 175.800 -0.633 0.000 1.090 141 F CA 0.840 58.483 58.000 -0.596 0.000 1.307 141 F CB -0.935 37.888 39.000 -0.294 0.000 1.019 141 F HN 0.139 nan 8.300 nan 0.000 0.489 142 R N 0.547 120.791 120.500 -0.428 0.000 2.092 142 R HA -0.084 4.228 4.340 -0.046 0.000 0.231 142 R C 2.047 178.039 176.300 -0.513 0.000 1.119 142 R CA 0.718 56.568 56.100 -0.416 0.000 0.970 142 R CB -0.619 29.455 30.300 -0.376 0.000 0.864 142 R HN 0.214 nan 8.270 nan 0.000 0.440 143 K N 0.674 120.631 120.400 -0.737 0.000 2.097 143 K HA 0.029 4.321 4.320 -0.046 0.000 0.205 143 K C 2.008 177.627 176.600 -1.635 0.000 1.050 143 K CA 1.206 56.816 56.287 -1.129 0.000 0.938 143 K CB -0.247 31.474 32.500 -1.298 0.000 0.718 143 K HN 0.117 nan 8.250 nan 0.000 0.442 144 A N 1.623 123.621 122.820 -1.371 0.000 1.972 144 A HA -0.178 4.114 4.320 -0.046 0.000 0.219 144 A C 2.011 179.276 177.584 -0.531 0.000 1.169 144 A CA 1.408 52.842 52.037 -1.004 0.000 0.635 144 A CB -0.327 17.993 19.000 -1.133 0.000 0.810 144 A HN 0.374 nan 8.150 nan 0.000 0.446 145 E N -0.206 119.736 120.200 -0.430 0.000 2.077 145 E HA -0.203 4.120 4.350 -0.046 0.000 0.193 145 E C 1.975 178.507 176.600 -0.114 0.000 0.989 145 E CA 1.426 57.762 56.400 -0.108 0.000 0.800 145 E CB -0.162 29.492 29.700 -0.077 0.000 0.746 145 E HN 0.759 nan 8.360 nan 0.000 0.452 146 E N -0.026 120.034 120.200 -0.233 0.000 2.047 146 E HA -0.170 4.152 4.350 -0.046 0.000 0.191 146 E C 1.874 178.501 176.600 0.044 0.000 0.987 146 E CA 0.960 57.290 56.400 -0.117 0.000 0.799 146 E CB -0.113 29.492 29.700 -0.158 0.000 0.752 146 E HN 0.369 nan 8.360 nan 0.000 0.449 147 W N 0.634 121.900 121.300 -0.056 0.000 2.363 147 W HA -0.091 4.540 4.660 -0.049 0.000 0.296 147 W C 2.454 178.957 176.519 -0.027 0.000 1.212 147 W CA 1.841 59.158 57.345 -0.047 0.000 1.260 147 W CB -1.243 28.173 29.460 -0.073 0.000 1.131 147 W HN 0.214 nan 8.180 nan 0.000 0.530 148 T N -4.572 110.100 114.554 0.197 0.000 2.990 148 T HA 0.376 4.698 4.350 -0.046 0.000 0.249 148 T C 1.705 176.450 174.700 0.074 0.000 1.039 148 T CA 0.799 62.981 62.100 0.136 0.000 1.036 148 T CB 0.150 69.123 68.868 0.176 0.000 0.994 148 T HN 0.239 nan 8.240 nan 0.000 0.489 149 G N 1.818 110.653 108.800 0.058 0.000 2.153 149 G HA2 -0.247 3.685 3.960 -0.046 0.000 0.252 149 G HA3 -0.247 3.685 3.960 -0.046 0.000 0.252 149 G C 0.089 174.987 174.900 -0.002 0.000 0.994 149 G CA 0.206 45.319 45.100 0.021 0.000 0.698 149 G HN 0.722 nan 8.290 nan 0.000 0.521 150 R N -0.400 120.107 120.500 0.012 0.000 2.873 150 R HA 0.579 4.892 4.340 -0.046 0.000 0.264 150 R C -0.502 175.762 176.300 -0.060 0.000 1.026 150 R CA -0.984 55.070 56.100 -0.076 0.000 1.002 150 R CB 1.040 31.231 30.300 -0.180 0.000 1.174 150 R HN 0.141 nan 8.270 nan 0.000 0.488 151 E N 1.283 121.374 120.200 -0.183 0.000 2.266 151 E HA 0.278 4.600 4.350 -0.046 0.000 0.277 151 E C -0.823 175.569 176.600 -0.345 0.000 1.018 151 E CA -0.028 56.291 56.400 -0.135 0.000 0.840 151 E CB 1.068 30.700 29.700 -0.113 0.000 1.082 151 E HN 0.259 nan 8.360 nan 0.000 0.395 152 F N 1.233 121.071 119.950 -0.186 0.000 2.575 152 F HA 0.348 4.853 4.527 -0.037 0.000 0.330 152 F C -1.843 173.903 175.800 -0.091 0.000 1.056 152 F CA -2.310 55.536 58.000 -0.256 0.000 0.964 152 F CB 1.374 40.098 39.000 -0.461 0.000 1.258 152 F HN 0.164 nan 8.300 nan 0.000 0.484 153 P HA -0.004 nan 4.420 nan 0.000 0.263 153 P C -0.159 177.335 177.300 0.323 0.000 1.175 153 P CA 0.221 63.467 63.100 0.244 0.000 0.761 153 P CB 0.527 32.408 31.700 0.301 0.000 0.794 154 K N 0.265 120.826 120.400 0.268 0.000 2.353 154 K HA 0.080 4.372 4.320 -0.046 0.000 0.195 154 K C 0.726 177.548 176.600 0.369 0.000 1.031 154 K CA 0.447 56.899 56.287 0.275 0.000 1.079 154 K CB -0.208 32.409 32.500 0.195 0.000 0.857 154 K HN 0.544 nan 8.250 nan 0.000 0.535 155 T N -0.446 114.325 114.554 0.361 0.000 2.900 155 T HA 0.212 4.534 4.350 -0.046 0.000 0.307 155 T C 0.944 175.818 174.700 0.291 0.000 1.065 155 T CA -0.177 62.110 62.100 0.312 0.000 1.105 155 T CB 1.462 70.527 68.868 0.328 0.000 0.979 155 T HN -0.013 nan 8.240 nan 0.000 0.544 156 K N 0.237 120.662 120.400 0.043 0.000 2.387 156 K HA 0.195 4.487 4.320 -0.046 0.000 0.197 156 K C 0.713 177.081 176.600 -0.386 0.000 1.127 156 K CA 0.070 56.244 56.287 -0.189 0.000 0.950 156 K CB 0.524 32.851 32.500 -0.289 0.000 1.017 156 K HN 0.421 nan 8.250 nan 0.000 0.519 157 R N 1.208 121.561 120.500 -0.246 0.000 2.393 157 R HA 0.305 4.617 4.340 -0.046 0.000 0.315 157 R C -1.122 175.164 176.300 -0.023 0.000 0.952 157 R CA -0.610 55.369 56.100 -0.201 0.000 0.842 157 R CB 0.892 31.160 30.300 -0.054 0.000 1.163 157 R HN -0.140 nan 8.270 nan 0.000 0.450 158 F N 1.184 121.273 119.950 0.230 0.000 2.382 158 F HA 0.169 4.671 4.527 -0.041 0.000 0.331 158 F C 1.261 177.237 175.800 0.292 0.000 1.121 158 F CA -0.998 57.128 58.000 0.211 0.000 1.183 158 F CB 0.432 39.460 39.000 0.045 0.000 1.207 158 F HN 0.409 nan 8.300 nan 0.000 0.555 159 E N 0.877 121.348 120.200 0.451 0.000 2.413 159 E HA 0.265 4.588 4.350 -0.046 0.000 0.263 159 E C -1.297 175.560 176.600 0.429 0.000 1.015 159 E CA -0.165 56.416 56.400 0.302 0.000 0.916 159 E CB 0.702 30.520 29.700 0.196 0.000 0.947 159 E HN 0.392 nan 8.360 nan 0.000 0.440 160 V N 5.370 125.420 119.914 0.227 0.000 2.459 160 V HA 0.390 4.483 4.120 -0.046 0.000 0.295 160 V C -0.672 175.482 176.094 0.100 0.000 1.029 160 V CA -0.512 61.985 62.300 0.327 0.000 0.874 160 V CB 0.813 32.787 31.823 0.252 0.000 0.985 160 V HN 0.518 nan 8.190 nan 0.000 0.438 161 F N 1.579 121.734 119.950 0.343 0.000 2.532 161 F HA 0.498 4.999 4.527 -0.043 0.000 0.321 161 F C 0.675 176.642 175.800 0.277 0.000 1.089 161 F CA -0.826 57.346 58.000 0.287 0.000 0.926 161 F CB 1.582 40.772 39.000 0.315 0.000 1.168 161 F HN 0.390 nan 8.300 nan 0.000 0.459 162 E N 1.501 121.943 120.200 0.403 0.000 2.354 162 E HA -0.058 4.264 4.350 -0.046 0.000 0.269 162 E C 0.306 177.108 176.600 0.337 0.000 1.036 162 E CA -0.080 56.519 56.400 0.331 0.000 0.876 162 E CB 0.947 30.802 29.700 0.258 0.000 1.009 162 E HN 0.732 nan 8.360 nan 0.000 0.416 163 Y N 3.426 123.822 120.300 0.159 0.000 2.151 163 Y HA -0.308 4.213 4.550 -0.048 0.000 0.284 163 Y C 2.397 178.354 175.900 0.096 0.000 1.166 163 Y CA 2.294 60.457 58.100 0.105 0.000 1.163 163 Y CB -0.301 38.170 38.460 0.018 0.000 0.974 163 Y HN 0.560 nan 8.280 nan 0.000 0.511 164 S N -0.161 115.545 115.700 0.010 0.000 2.382 164 S HA -0.219 4.224 4.470 -0.046 0.000 0.228 164 S C 2.076 176.647 174.600 -0.047 0.000 1.027 164 S CA 1.557 59.706 58.200 -0.085 0.000 0.991 164 S CB -1.161 62.055 63.200 0.025 0.000 0.823 164 S HN 0.642 nan 8.310 nan 0.000 0.469 165 E N 1.248 121.488 120.200 0.066 0.000 2.152 165 E HA 0.065 4.387 4.350 -0.046 0.000 0.192 165 E C 2.189 178.853 176.600 0.107 0.000 0.983 165 E CA 1.244 57.706 56.400 0.104 0.000 0.818 165 E CB -1.300 28.523 29.700 0.204 0.000 0.758 165 E HN 0.507 nan 8.360 nan 0.000 0.467 166 V N 0.908 120.907 119.914 0.142 0.000 2.343 166 V HA -0.217 3.875 4.120 -0.046 0.000 0.247 166 V C 2.748 178.875 176.094 0.055 0.000 1.051 166 V CA 1.739 64.146 62.300 0.179 0.000 1.036 166 V CB -0.463 31.461 31.823 0.169 0.000 0.654 166 V HN 0.545 nan 8.190 nan 0.000 0.451 167 L N 0.161 121.306 121.223 -0.130 0.000 2.083 167 L HA -0.186 4.127 4.340 -0.046 0.000 0.209 167 L C 2.979 179.795 176.870 -0.089 0.000 1.083 167 L CA 2.054 56.797 54.840 -0.162 0.000 0.752 167 L CB -0.938 40.937 42.059 -0.306 0.000 0.899 167 L HN 0.544 nan 8.230 nan 0.000 0.433 168 E N 0.285 120.435 120.200 -0.084 0.000 2.072 168 E HA -0.256 4.067 4.350 -0.046 0.000 0.190 168 E C 2.005 178.529 176.600 -0.127 0.000 0.982 168 E CA 1.324 57.675 56.400 -0.082 0.000 0.803 168 E CB -0.428 29.235 29.700 -0.060 0.000 0.755 168 E HN 0.660 nan 8.360 nan 0.000 0.453 169 E N -2.049 118.031 120.200 -0.200 0.000 2.086 169 E HA 0.036 4.358 4.350 -0.046 0.000 0.190 169 E C 1.380 177.625 176.600 -0.592 0.000 0.975 169 E CA 0.967 57.085 56.400 -0.471 0.000 0.813 169 E CB 0.014 29.286 29.700 -0.713 0.000 0.768 169 E HN 0.548 nan 8.360 nan 0.000 0.457 170 F N -1.733 118.176 119.950 -0.068 0.000 2.711 170 F HA 0.395 4.895 4.527 -0.045 0.000 0.296 170 F C 1.666 177.430 175.800 -0.059 0.000 1.096 170 F CA 0.471 58.426 58.000 -0.075 0.000 1.280 170 F CB 1.142 40.074 39.000 -0.113 0.000 1.060 170 F HN 0.224 nan 8.300 nan 0.000 0.608 171 G N 0.350 109.205 108.800 0.091 0.000 2.317 171 G HA2 -0.208 3.724 3.960 -0.046 0.000 0.227 171 G HA3 -0.208 3.724 3.960 -0.046 0.000 0.227 171 G C 0.307 175.227 174.900 0.033 0.000 1.042 171 G CA 0.234 45.355 45.100 0.035 0.000 0.623 171 G HN 0.802 nan 8.290 nan 0.000 0.509 172 S N -0.860 114.882 115.700 0.070 0.000 2.588 172 S HA 0.592 5.034 4.470 -0.046 0.000 0.269 172 S C 0.003 174.640 174.600 0.063 0.000 1.157 172 S CA 0.458 58.694 58.200 0.061 0.000 0.824 172 S CB 1.490 64.719 63.200 0.049 0.000 1.126 172 S HN -0.086 nan 8.310 nan 0.000 0.464 173 D N 1.035 121.483 120.400 0.080 0.000 2.123 173 D HA -0.059 4.554 4.640 -0.046 0.000 0.196 173 D C 1.623 177.923 176.300 -0.000 0.000 0.992 173 D CA 1.836 55.869 54.000 0.055 0.000 0.833 173 D CB -0.118 40.715 40.800 0.055 0.000 0.954 173 D HN 0.727 nan 8.370 nan 0.000 0.455 174 E N 0.726 120.927 120.200 0.001 0.000 2.106 174 E HA -0.123 4.199 4.350 -0.046 0.000 0.192 174 E C 2.053 178.628 176.600 -0.042 0.000 0.984 174 E CA 2.025 58.415 56.400 -0.018 0.000 0.806 174 E CB -0.271 29.428 29.700 -0.001 0.000 0.750 174 E HN 0.217 nan 8.360 nan 0.000 0.458 175 K N 0.579 120.959 120.400 -0.033 0.000 2.097 175 K HA 0.081 4.373 4.320 -0.046 0.000 0.206 175 K C 2.314 178.794 176.600 -0.200 0.000 1.049 175 K CA 1.535 57.798 56.287 -0.039 0.000 0.933 175 K CB -1.257 31.273 32.500 0.050 0.000 0.717 175 K HN 0.316 nan 8.250 nan 0.000 0.442 176 A N 0.659 123.234 122.820 -0.407 0.000 1.908 176 A HA -0.130 4.162 4.320 -0.046 0.000 0.218 176 A C 2.600 179.837 177.584 -0.580 0.000 1.181 176 A CA 2.413 53.805 52.037 -1.075 0.000 0.627 176 A CB -0.928 17.463 19.000 -1.015 0.000 0.818 176 A HN 0.598 nan 8.150 nan 0.000 0.445 177 S N -0.666 114.959 115.700 -0.125 0.000 2.370 177 S HA -0.258 4.185 4.470 -0.046 0.000 0.226 177 S C 2.118 176.672 174.600 -0.076 0.000 1.033 177 S CA 1.824 60.038 58.200 0.024 0.000 1.011 177 S CB -0.418 62.791 63.200 0.015 0.000 0.852 177 S HN 0.679 nan 8.310 nan 0.000 0.457 178 Q N -0.010 119.734 119.800 -0.094 0.000 2.226 178 Q HA -0.062 4.251 4.340 -0.046 0.000 0.204 178 Q C 2.029 177.986 176.000 -0.072 0.000 0.975 178 Q CA 1.582 57.352 55.803 -0.055 0.000 0.866 178 Q CB -0.053 28.662 28.738 -0.038 0.000 0.915 178 Q HN 0.556 nan 8.270 nan 0.000 0.440 179 E N -0.871 119.231 120.200 -0.164 0.000 2.447 179 E HA 0.077 4.400 4.350 -0.046 0.000 0.195 179 E C 0.349 176.835 176.600 -0.190 0.000 1.028 179 E CA 0.224 56.544 56.400 -0.132 0.000 0.876 179 E CB 0.308 29.967 29.700 -0.068 0.000 0.885 179 E HN 0.264 nan 8.360 nan 0.000 0.500 180 M N 0.166 119.589 119.600 -0.296 0.000 2.409 180 M HA 0.316 4.768 4.480 -0.046 0.000 0.329 180 M C 0.789 176.869 176.300 -0.366 0.000 1.180 180 M CA -0.136 54.970 55.300 -0.323 0.000 1.053 180 M CB 1.639 33.947 32.600 -0.486 0.000 1.586 180 M HN -0.059 nan 8.290 nan 0.000 0.461 181 E N -0.262 119.745 120.200 -0.323 0.000 2.511 181 E HA 0.140 4.462 4.350 -0.046 0.000 0.209 181 E C -0.273 176.141 176.600 -0.309 0.000 0.986 181 E CA 0.075 56.187 56.400 -0.481 0.000 0.974 181 E CB 1.040 30.659 29.700 -0.136 0.000 1.030 181 E HN 0.566 nan 8.360 nan 0.000 0.490 182 E N 0.151 120.260 120.200 -0.152 0.000 2.336 182 E HA 0.422 4.744 4.350 -0.046 0.000 0.267 182 E C -2.764 173.788 176.600 -0.080 0.000 0.906 182 E CA -2.801 53.576 56.400 -0.038 0.000 0.781 182 E CB 1.600 31.354 29.700 0.091 0.000 1.261 182 E HN 0.034 nan 8.360 nan 0.000 0.436 183 P HA 0.147 nan 4.420 nan 0.000 0.269 183 P C -0.714 176.299 177.300 -0.478 0.000 1.215 183 P CA 0.164 62.878 63.100 -0.644 0.000 0.780 183 P CB 0.130 31.022 31.700 -1.347 0.000 0.898 184 F N -1.748 117.865 119.950 -0.562 0.000 2.645 184 F HA 0.690 5.186 4.527 -0.052 0.000 0.310 184 F C -1.617 174.056 175.800 -0.212 0.000 1.102 184 F CA -1.362 56.514 58.000 -0.207 0.000 0.952 184 F CB 0.926 39.981 39.000 0.091 0.000 1.326 184 F HN 0.185 nan 8.300 nan 0.000 0.456 185 W N 2.752 124.240 121.300 0.312 0.000 2.438 185 W HA 0.724 5.359 4.660 -0.041 0.000 0.324 185 W C -0.773 175.951 176.519 0.342 0.000 1.119 185 W CA -0.675 56.805 57.345 0.226 0.000 1.221 185 W CB 1.561 31.179 29.460 0.264 0.000 1.253 185 W HN 0.333 nan 8.180 nan 0.000 0.555 186 I N 5.383 126.240 120.570 0.478 0.000 2.406 186 I HA 0.426 4.568 4.170 -0.046 0.000 0.290 186 I C 0.022 176.353 176.117 0.356 0.000 0.999 186 I CA -1.009 60.543 61.300 0.419 0.000 1.124 186 I CB 0.751 38.922 38.000 0.285 0.000 1.289 186 I HN 0.318 nan 8.210 nan 0.000 0.441 187 I N 2.834 123.600 120.570 0.326 0.000 2.957 187 I HA 0.633 4.775 4.170 -0.046 0.000 0.310 187 I C 0.015 176.196 176.117 0.106 0.000 1.063 187 I CA -0.862 60.570 61.300 0.220 0.000 1.033 187 I CB 1.866 40.017 38.000 0.251 0.000 1.230 187 I HN 0.652 nan 8.210 nan 0.000 0.447 188 N N 2.310 120.968 118.700 -0.069 0.000 2.725 188 N HA -0.155 4.558 4.740 -0.046 0.000 0.256 188 N C -1.624 173.819 175.510 -0.112 0.000 1.087 188 N CA 0.528 53.443 53.050 -0.225 0.000 0.690 188 N CB -1.119 37.168 38.487 -0.333 0.000 0.891 188 N HN 0.690 nan 8.380 nan 0.000 0.553 189 I N 1.414 121.831 120.570 -0.255 0.000 2.354 189 I HA 0.358 4.500 4.170 -0.046 0.000 0.286 189 I C -2.004 173.574 176.117 -0.898 0.000 1.007 189 I CA -2.039 58.940 61.300 -0.535 0.000 1.167 189 I CB 1.666 39.298 38.000 -0.613 0.000 1.320 189 I HN 0.068 nan 8.210 nan 0.000 0.458 190 P HA 0.160 nan 4.420 nan 0.000 0.271 190 P C -0.560 175.932 177.300 -1.345 0.000 1.233 190 P CA -0.041 61.984 63.100 -1.791 0.000 0.764 190 P CB 0.553 31.740 31.700 -0.855 0.000 0.825 191 R N 1.576 121.100 120.500 -1.626 0.000 2.982 191 R HA 0.446 4.758 4.340 -0.046 0.000 0.096 191 R C -0.702 175.210 176.300 -0.647 0.000 0.536 191 R CA -0.705 54.859 56.100 -0.893 0.000 0.329 191 R CB 0.309 30.212 30.300 -0.662 0.000 0.440 191 R HN 0.036 nan 8.270 nan 0.000 0.319 192 E N 1.013 120.865 120.200 -0.579 0.000 2.371 192 E HA 0.130 4.452 4.350 -0.046 0.000 0.257 192 E C 0.560 176.824 176.600 -0.559 0.000 1.134 192 E CA -0.044 55.958 56.400 -0.664 0.000 0.919 192 E CB 0.230 29.210 29.700 -1.199 0.000 1.025 192 E HN 0.448 nan 8.360 nan 0.000 0.438 193 F N 0.633 120.346 119.950 -0.394 0.000 2.202 193 F HA -0.231 4.269 4.527 -0.045 0.000 0.301 193 F C 1.630 177.342 175.800 -0.146 0.000 1.082 193 F CA 0.951 58.836 58.000 -0.191 0.000 1.313 193 F CB -0.975 37.922 39.000 -0.172 0.000 1.024 193 F HN 0.601 nan 8.300 nan 0.000 0.495 194 Y N -0.123 119.942 120.300 -0.392 0.000 2.439 194 Y HA 0.185 4.707 4.550 -0.047 0.000 0.292 194 Y C 0.243 176.147 175.900 0.007 0.000 1.130 194 Y CA -0.928 57.084 58.100 -0.147 0.000 1.254 194 Y CB -1.601 36.645 38.460 -0.357 0.000 1.000 194 Y HN -0.062 nan 8.280 nan 0.000 0.554 195 D N 2.070 122.485 120.400 0.025 0.000 2.389 195 D HA 0.099 4.711 4.640 -0.046 0.000 0.247 195 D C -0.236 176.131 176.300 0.112 0.000 1.128 195 D CA -0.182 53.920 54.000 0.170 0.000 0.884 195 D CB 0.653 41.573 40.800 0.200 0.000 1.194 195 D HN 0.220 nan 8.370 nan 0.000 0.441 196 R N 2.094 122.646 120.500 0.086 0.000 2.401 196 R HA 0.063 4.375 4.340 -0.046 0.000 0.299 196 R C -0.030 176.127 176.300 -0.239 0.000 1.064 196 R CA -0.036 56.049 56.100 -0.025 0.000 1.000 196 R CB 0.528 30.887 30.300 0.098 0.000 0.973 196 R HN 0.353 nan 8.270 nan 0.000 0.438 197 E N 4.309 124.204 120.200 -0.509 0.000 2.187 197 E HA 0.273 4.596 4.350 -0.046 0.000 0.268 197 E C -1.670 174.692 176.600 -0.397 0.000 0.896 197 E CA -0.723 55.185 56.400 -0.821 0.000 0.766 197 E CB 1.882 30.712 29.700 -1.450 0.000 1.142 197 E HN 0.347 nan 8.360 nan 0.000 0.408 198 V N 4.711 124.482 119.914 -0.238 0.000 2.462 198 V HA 0.145 4.237 4.120 -0.046 0.000 0.288 198 V C -0.802 175.267 176.094 -0.042 0.000 1.020 198 V CA -0.864 61.380 62.300 -0.095 0.000 0.857 198 V CB 1.425 33.249 31.823 0.002 0.000 1.013 198 V HN 0.818 nan 8.190 nan 0.000 0.431 199 D N 4.060 124.420 120.400 -0.066 0.000 2.686 199 D HA -0.203 4.409 4.640 -0.046 0.000 0.235 199 D C 1.317 177.632 176.300 0.026 0.000 1.160 199 D CA 1.700 55.688 54.000 -0.021 0.000 0.645 199 D CB -1.107 39.690 40.800 -0.004 0.000 1.039 199 D HN 1.464 nan 8.370 nan 0.000 0.423 200 G N -0.718 108.080 108.800 -0.003 0.000 2.175 200 G HA2 -0.325 3.607 3.960 -0.046 0.000 0.244 200 G HA3 -0.325 3.607 3.960 -0.046 0.000 0.244 200 G C 0.023 175.020 174.900 0.160 0.000 0.982 200 G CA 0.110 45.256 45.100 0.076 0.000 0.641 200 G HN 0.505 nan 8.290 nan 0.000 0.527 201 F N 0.959 120.885 119.950 -0.039 0.000 2.427 201 F HA 0.713 5.212 4.527 -0.046 0.000 0.346 201 F C -0.457 175.305 175.800 -0.062 0.000 1.120 201 F CA -1.629 56.394 58.000 0.040 0.000 1.033 201 F CB 0.744 39.766 39.000 0.036 0.000 1.126 201 F HN 0.033 nan 8.300 nan 0.000 0.462 202 W N 6.433 127.381 121.300 -0.586 0.000 2.349 202 W HA 0.485 5.118 4.660 -0.045 0.000 0.309 202 W C 0.167 176.400 176.519 -0.478 0.000 1.083 202 W CA -0.756 56.358 57.345 -0.386 0.000 1.224 202 W CB 0.956 30.228 29.460 -0.313 0.000 1.256 202 W HN 0.276 nan 8.180 nan 0.000 0.461 203 R N 4.240 124.765 120.500 0.041 0.000 4.496 203 R HA 0.074 4.386 4.340 -0.046 0.000 0.211 203 R C -0.379 176.006 176.300 0.142 0.000 1.738 203 R CA -0.028 56.184 56.100 0.188 0.000 1.528 203 R CB -1.136 29.312 30.300 0.246 0.000 1.414 203 R HN 0.565 nan 8.270 nan 0.000 0.812 204 N N 0.134 118.865 118.700 0.051 0.000 2.774 204 N HA 0.364 5.076 4.740 -0.046 0.000 0.264 204 N C -1.143 174.339 175.510 -0.048 0.000 1.415 204 N CA -0.905 52.040 53.050 -0.175 0.000 0.815 204 N CB 0.979 39.354 38.487 -0.186 0.000 1.514 204 N HN 0.123 nan 8.380 nan 0.000 0.523 205 Y N -3.057 117.268 120.300 0.042 0.000 2.521 205 Y HA 0.604 5.126 4.550 -0.047 0.000 0.328 205 Y C -2.039 173.973 175.900 0.188 0.000 1.151 205 Y CA -1.067 57.102 58.100 0.115 0.000 1.054 205 Y CB 1.344 39.810 38.460 0.009 0.000 1.338 205 Y HN 0.273 nan 8.280 nan 0.000 0.453 206 D N 2.566 123.189 120.400 0.371 0.000 2.498 206 D HA 0.390 5.003 4.640 -0.046 0.000 0.247 206 D C -1.381 175.070 176.300 0.251 0.000 1.070 206 D CA -0.468 53.677 54.000 0.241 0.000 0.842 206 D CB 2.887 43.705 40.800 0.030 0.000 1.361 206 D HN 0.620 nan 8.370 nan 0.000 0.484 207 L N 3.186 124.420 121.223 0.019 0.000 2.276 207 L HA 0.388 4.700 4.340 -0.046 0.000 0.286 207 L C -1.142 175.411 176.870 -0.529 0.000 1.061 207 L CA -0.241 54.293 54.840 -0.510 0.000 0.807 207 L CB 0.410 42.070 42.059 -0.666 0.000 1.177 207 L HN 0.227 nan 8.230 nan 0.000 0.429 208 I N 6.259 126.342 120.570 -0.812 0.000 2.404 208 I HA 0.316 4.458 4.170 -0.046 0.000 0.293 208 I C 0.033 175.668 176.117 -0.802 0.000 0.992 208 I CA -0.607 60.175 61.300 -0.864 0.000 1.149 208 I CB 1.391 38.579 38.000 -1.353 0.000 1.315 208 I HN 0.546 nan 8.210 nan 0.000 0.446 209 L N 7.355 128.260 121.223 -0.529 0.000 2.453 209 L HA 0.373 4.685 4.340 -0.046 0.000 0.261 209 L C -1.876 174.864 176.870 -0.216 0.000 1.179 209 L CA -1.370 53.181 54.840 -0.482 0.000 0.813 209 L CB 0.596 42.311 42.059 -0.574 0.000 1.110 209 L HN 0.384 nan 8.230 nan 0.000 0.466 210 P HA 0.077 nan 4.420 nan 0.000 0.279 210 P C -0.910 176.443 177.300 0.089 0.000 1.282 210 P CA -0.180 62.823 63.100 -0.161 0.000 0.788 210 P CB 0.334 31.746 31.700 -0.481 0.000 1.139 211 Y N -2.099 118.304 120.300 0.171 0.000 4.177 211 Y HA -0.176 4.345 4.550 -0.047 0.000 0.227 211 Y C 1.495 177.460 175.900 0.108 0.000 1.154 211 Y CA 1.455 59.660 58.100 0.176 0.000 1.887 211 Y CB -2.873 35.756 38.460 0.282 0.000 1.594 211 Y HN 0.813 nan 8.280 nan 0.000 0.668 212 G N -2.357 106.525 108.800 0.136 0.000 2.179 212 G HA2 -0.435 3.497 3.960 -0.046 0.000 0.260 212 G HA3 -0.435 3.497 3.960 -0.046 0.000 0.260 212 G C 0.663 175.542 174.900 -0.035 0.000 0.977 212 G CA 0.373 45.476 45.100 0.004 0.000 0.641 212 G HN 0.546 nan 8.290 nan 0.000 0.533 213 Y N 0.857 121.191 120.300 0.057 0.000 2.421 213 Y HA 0.309 4.839 4.550 -0.032 0.000 0.292 213 Y C 2.294 178.158 175.900 -0.060 0.000 1.136 213 Y CA 1.914 60.040 58.100 0.044 0.000 1.255 213 Y CB -0.057 38.515 38.460 0.187 0.000 0.991 213 Y HN 1.209 nan 8.280 nan 0.000 0.552 214 G N 0.226 109.032 108.800 0.009 0.000 2.681 214 G HA2 -0.270 3.663 3.960 -0.046 0.000 0.220 214 G HA3 -0.270 3.663 3.960 -0.046 0.000 0.220 214 G C -0.548 174.245 174.900 -0.178 0.000 1.353 214 G CA -0.388 44.657 45.100 -0.092 0.000 0.872 214 G HN 0.150 nan 8.290 nan 0.000 0.557 215 E N -0.787 119.296 120.200 -0.195 0.000 2.452 215 E HA 0.235 4.557 4.350 -0.046 0.000 0.261 215 E C 0.778 177.252 176.600 -0.210 0.000 0.987 215 E CA 0.670 56.936 56.400 -0.223 0.000 0.926 215 E CB 1.244 30.836 29.700 -0.181 0.000 0.934 215 E HN 1.064 nan 8.360 nan 0.000 0.452 216 V N 2.868 122.655 119.914 -0.213 0.000 3.480 216 V HA 0.400 4.493 4.120 -0.046 0.000 0.263 216 V C -0.213 175.826 176.094 -0.092 0.000 1.442 216 V CA 0.901 63.104 62.300 -0.161 0.000 1.053 216 V CB 0.533 32.241 31.823 -0.192 0.000 0.846 216 V HN 0.694 nan 8.190 nan 0.000 0.440 217 A N -0.543 122.233 122.820 -0.072 0.000 2.594 217 A HA 0.849 5.141 4.320 -0.046 0.000 0.295 217 A C -0.790 176.842 177.584 0.080 0.000 1.071 217 A CA 0.092 52.152 52.037 0.038 0.000 0.685 217 A CB 2.038 21.109 19.000 0.118 0.000 1.285 217 A HN 0.357 nan 8.150 nan 0.000 0.405 218 S N -0.362 115.394 115.700 0.094 0.000 2.533 218 S HA 0.852 5.294 4.470 -0.046 0.000 0.271 218 S C -0.323 174.269 174.600 -0.013 0.000 1.143 218 S CA 0.375 58.605 58.200 0.050 0.000 0.891 218 S CB 1.508 64.696 63.200 -0.021 0.000 1.105 218 S HN 2.463 nan 8.310 nan 0.000 0.468 219 G N 1.046 109.722 108.800 -0.207 0.000 2.489 219 G HA2 0.757 4.689 3.960 -0.046 0.000 0.305 219 G HA3 0.757 4.689 3.960 -0.046 0.000 0.305 219 G C -0.436 173.893 174.900 -0.952 0.000 1.311 219 G CA -0.040 44.828 45.100 -0.388 0.000 0.813 219 G HN 1.428 nan 8.290 nan 0.000 0.480 220 G N -1.248 107.187 108.800 -0.607 0.000 2.523 220 G HA2 0.558 4.490 3.960 -0.046 0.000 0.291 220 G HA3 0.558 4.490 3.960 -0.046 0.000 0.291 220 G C -1.052 173.875 174.900 0.044 0.000 1.450 220 G CA -0.718 44.138 45.100 -0.408 0.000 0.790 220 G HN 0.631 nan 8.290 nan 0.000 0.496 221 E N 0.038 120.339 120.200 0.168 0.000 2.422 221 E HA 0.334 4.656 4.350 -0.046 0.000 0.260 221 E C -0.036 176.672 176.600 0.180 0.000 1.108 221 E CA -0.034 56.480 56.400 0.189 0.000 0.943 221 E CB 0.575 30.400 29.700 0.208 0.000 0.961 221 E HN 0.209 nan 8.360 nan 0.000 0.443 222 R N 1.579 122.216 120.500 0.228 0.000 2.778 222 R HA 0.301 4.614 4.340 -0.046 0.000 0.277 222 R C -0.326 176.186 176.300 0.352 0.000 0.977 222 R CA -0.841 55.421 56.100 0.269 0.000 0.950 222 R CB 0.712 31.171 30.300 0.266 0.000 1.165 222 R HN 0.475 nan 8.270 nan 0.000 0.474 223 E N 1.424 121.785 120.200 0.267 0.000 2.373 223 E HA 0.021 4.344 4.350 -0.046 0.000 0.267 223 E C 0.354 177.154 176.600 0.333 0.000 1.032 223 E CA 0.156 56.660 56.400 0.173 0.000 0.889 223 E CB 0.719 30.459 29.700 0.067 0.000 0.984 223 E HN 0.786 nan 8.360 nan 0.000 0.425 224 W N 1.084 122.432 121.300 0.080 0.000 2.355 224 W HA 0.290 4.922 4.660 -0.047 0.000 0.303 224 W C 0.277 176.821 176.519 0.041 0.000 0.939 224 W CA -0.469 56.913 57.345 0.063 0.000 1.377 224 W CB 0.441 29.930 29.460 0.047 0.000 1.048 224 W HN 0.332 nan 8.180 nan 0.000 0.542 225 E N 1.323 121.238 120.200 -0.475 0.000 2.200 225 E HA 0.009 4.331 4.350 -0.046 0.000 0.283 225 E C 0.641 177.167 176.600 -0.123 0.000 1.015 225 E CA -0.684 55.527 56.400 -0.314 0.000 0.819 225 E CB 0.868 30.269 29.700 -0.498 0.000 1.081 225 E HN 0.204 nan 8.360 nan 0.000 0.397 226 Y N 5.119 125.351 120.300 -0.114 0.000 2.069 226 Y HA -0.314 4.208 4.550 -0.046 0.000 0.278 226 Y C 1.480 177.324 175.900 -0.092 0.000 1.175 226 Y CA 2.559 60.606 58.100 -0.089 0.000 1.134 226 Y CB 0.150 38.571 38.460 -0.064 0.000 0.965 226 Y HN 0.671 nan 8.280 nan 0.000 0.498 227 E N 0.061 120.161 120.200 -0.168 0.000 2.077 227 E HA -0.180 4.142 4.350 -0.046 0.000 0.193 227 E C 2.130 178.569 176.600 -0.268 0.000 0.989 227 E CA 1.528 57.784 56.400 -0.240 0.000 0.800 227 E CB -0.241 29.412 29.700 -0.078 0.000 0.746 227 E HN 0.264 nan 8.360 nan 0.000 0.452 228 K N 0.658 120.917 120.400 -0.234 0.000 2.025 228 K HA -0.023 4.269 4.320 -0.046 0.000 0.207 228 K C 1.804 178.282 176.600 -0.204 0.000 1.049 228 K CA 1.096 57.253 56.287 -0.217 0.000 0.933 228 K CB -0.334 32.015 32.500 -0.252 0.000 0.714 228 K HN 0.099 nan 8.250 nan 0.000 0.438 229 I N -0.363 120.081 120.570 -0.210 0.000 2.179 229 I HA -0.247 3.895 4.170 -0.046 0.000 0.242 229 I C 2.192 178.132 176.117 -0.295 0.000 1.088 229 I CA 1.060 62.263 61.300 -0.162 0.000 1.357 229 I CB -0.257 37.698 38.000 -0.076 0.000 1.051 229 I HN 0.015 nan 8.210 nan 0.000 0.409 230 V N 0.694 120.357 119.914 -0.418 0.000 2.515 230 V HA -0.223 3.869 4.120 -0.046 0.000 0.250 230 V C 2.587 178.526 176.094 -0.258 0.000 1.058 230 V CA 1.852 63.908 62.300 -0.405 0.000 1.064 230 V CB -0.279 31.182 31.823 -0.605 0.000 0.675 230 V HN 0.454 nan 8.190 nan 0.000 0.461 231 A N -0.235 122.449 122.820 -0.228 0.000 1.908 231 A HA -0.269 4.024 4.320 -0.046 0.000 0.218 231 A C 2.215 179.744 177.584 -0.092 0.000 1.181 231 A CA 2.203 54.158 52.037 -0.137 0.000 0.627 231 A CB -0.475 18.450 19.000 -0.124 0.000 0.818 231 A HN 0.608 nan 8.150 nan 0.000 0.445 232 K N -0.556 119.788 120.400 -0.093 0.000 2.057 232 K HA 0.020 4.312 4.320 -0.046 0.000 0.206 232 K C 1.802 178.396 176.600 -0.010 0.000 1.050 232 K CA 1.347 57.622 56.287 -0.019 0.000 0.935 232 K CB -0.324 32.196 32.500 0.034 0.000 0.715 232 K HN 0.520 nan 8.250 nan 0.000 0.439 233 I N 0.928 121.431 120.570 -0.112 0.000 2.179 233 I HA -0.304 3.839 4.170 -0.046 0.000 0.242 233 I C 2.386 178.497 176.117 -0.011 0.000 1.088 233 I CA 1.398 62.628 61.300 -0.116 0.000 1.357 233 I CB -0.187 37.624 38.000 -0.315 0.000 1.051 233 I HN 0.127 nan 8.210 nan 0.000 0.409 234 R N 0.296 120.776 120.500 -0.034 0.000 2.081 234 R HA -0.170 4.142 4.340 -0.046 0.000 0.235 234 R C 2.534 178.849 176.300 0.024 0.000 1.131 234 R CA 1.411 57.511 56.100 -0.000 0.000 0.960 234 R CB -0.392 29.895 30.300 -0.022 0.000 0.856 234 R HN 0.080 nan 8.270 nan 0.000 0.436 235 K N 0.426 120.838 120.400 0.019 0.000 2.147 235 K HA -0.020 4.273 4.320 -0.046 0.000 0.205 235 K C 1.846 178.484 176.600 0.064 0.000 1.049 235 K CA 1.262 57.570 56.287 0.035 0.000 0.936 235 K CB -0.242 32.276 32.500 0.030 0.000 0.722 235 K HN 0.414 nan 8.250 nan 0.000 0.446 236 A N -1.014 121.857 122.820 0.084 0.000 2.208 236 A HA 0.394 4.686 4.320 -0.046 0.000 0.209 236 A C 1.701 179.385 177.584 0.166 0.000 1.161 236 A CA 0.961 53.077 52.037 0.132 0.000 0.782 236 A CB -0.587 18.504 19.000 0.153 0.000 0.816 236 A HN 1.168 nan 8.150 nan 0.000 0.477 237 G N -0.919 107.954 108.800 0.122 0.000 2.147 237 G HA2 -0.215 3.717 3.960 -0.046 0.000 0.244 237 G HA3 -0.215 3.717 3.960 -0.046 0.000 0.244 237 G C 0.090 175.069 174.900 0.131 0.000 1.005 237 G CA 0.384 45.551 45.100 0.111 0.000 0.713 237 G HN 0.435 nan 8.290 nan 0.000 0.515 238 L N -0.276 121.048 121.223 0.169 0.000 2.439 238 L HA 0.508 4.820 4.340 -0.046 0.000 0.261 238 L C 1.272 178.253 176.870 0.185 0.000 1.153 238 L CA -0.000 54.973 54.840 0.222 0.000 0.808 238 L CB 0.382 42.653 42.059 0.352 0.000 1.126 238 L HN 0.389 nan 8.230 nan 0.000 0.460 239 N N 0.588 119.389 118.700 0.168 0.000 2.399 239 N HA 0.048 4.761 4.740 -0.046 0.000 0.259 239 N C 0.753 176.348 175.510 0.142 0.000 1.160 239 N CA -0.167 52.940 53.050 0.094 0.000 0.946 239 N CB 0.226 38.719 38.487 0.010 0.000 1.156 239 N HN 0.818 nan 8.380 nan 0.000 0.489 240 E N 0.919 121.210 120.200 0.150 0.000 2.097 240 E HA -0.259 4.063 4.350 -0.046 0.000 0.196 240 E C 2.139 178.830 176.600 0.151 0.000 1.000 240 E CA 1.894 58.407 56.400 0.188 0.000 0.804 240 E CB 0.092 29.858 29.700 0.109 0.000 0.740 240 E HN 0.858 nan 8.360 nan 0.000 0.454 241 D N -0.218 120.219 120.400 0.061 0.000 2.218 241 D HA -0.124 4.488 4.640 -0.046 0.000 0.204 241 D C 1.856 178.129 176.300 -0.046 0.000 0.976 241 D CA 1.272 55.287 54.000 0.025 0.000 0.853 241 D CB -0.662 40.143 40.800 0.009 0.000 0.939 241 D HN 0.301 nan 8.370 nan 0.000 0.481 242 S N -1.426 114.168 115.700 -0.177 0.000 2.603 242 S HA 0.208 4.650 4.470 -0.046 0.000 0.229 242 S C 0.744 174.962 174.600 -0.637 0.000 0.972 242 S CA 0.258 58.209 58.200 -0.415 0.000 0.935 242 S CB -0.513 62.351 63.200 -0.559 0.000 0.769 242 S HN 0.496 nan 8.310 nan 0.000 0.536 243 F N 0.449 120.441 119.950 0.070 0.000 2.724 243 F HA 0.454 4.953 4.527 -0.047 0.000 0.310 243 F C 2.147 178.034 175.800 0.145 0.000 1.107 243 F CA -0.866 57.196 58.000 0.102 0.000 1.218 243 F CB -0.238 38.802 39.000 0.067 0.000 1.042 243 F HN 0.138 nan 8.300 nan 0.000 0.540 244 R N 1.966 122.581 120.500 0.191 0.000 2.115 244 R HA -0.136 4.176 4.340 -0.046 0.000 0.239 244 R C -0.663 175.737 176.300 0.166 0.000 1.133 244 R CA 2.432 58.629 56.100 0.161 0.000 0.935 244 R CB -1.985 28.369 30.300 0.090 0.000 0.853 244 R HN 0.224 nan 8.270 nan 0.000 0.433 245 P HA -0.135 nan 4.420 nan 0.000 0.218 245 P C 1.228 178.630 177.300 0.170 0.000 1.149 245 P CA 1.298 64.476 63.100 0.131 0.000 0.817 245 P CB -0.461 31.306 31.700 0.112 0.000 0.785 246 Y N 1.033 121.401 120.300 0.113 0.000 2.200 246 Y HA -0.111 4.411 4.550 -0.046 0.000 0.290 246 Y C 2.333 178.314 175.900 0.135 0.000 1.137 246 Y CA 1.350 59.526 58.100 0.126 0.000 1.163 246 Y CB -0.978 37.594 38.460 0.187 0.000 0.988 246 Y HN -0.266 nan 8.280 nan 0.000 0.518 247 L N -0.292 121.089 121.223 0.264 0.000 2.141 247 L HA -0.175 4.137 4.340 -0.046 0.000 0.209 247 L C 2.428 179.343 176.870 0.076 0.000 1.094 247 L CA 1.449 56.407 54.840 0.195 0.000 0.763 247 L CB -0.666 41.573 42.059 0.300 0.000 0.908 247 L HN 0.113 nan 8.230 nan 0.000 0.437 248 E N 0.208 120.435 120.200 0.045 0.000 2.110 248 E HA -0.180 4.142 4.350 -0.046 0.000 0.193 248 E C 2.031 178.598 176.600 -0.055 0.000 0.988 248 E CA 1.206 57.592 56.400 -0.024 0.000 0.804 248 E CB -0.375 29.327 29.700 0.003 0.000 0.745 248 E HN 0.532 nan 8.360 nan 0.000 0.458 249 I N 0.502 121.043 120.570 -0.049 0.000 2.315 249 I HA -0.173 3.970 4.170 -0.046 0.000 0.248 249 I C 2.716 178.779 176.117 -0.091 0.000 1.117 249 I CA 1.103 62.363 61.300 -0.067 0.000 1.404 249 I CB -0.376 37.585 38.000 -0.064 0.000 1.071 249 I HN 0.239 nan 8.210 nan 0.000 0.419 250 A N 0.560 123.300 122.820 -0.134 0.000 1.898 250 A HA -0.246 4.046 4.320 -0.046 0.000 0.216 250 A C 2.372 179.954 177.584 -0.004 0.000 1.181 250 A CA 1.706 53.706 52.037 -0.062 0.000 0.620 250 A CB -0.482 18.490 19.000 -0.048 0.000 0.819 250 A HN 0.304 nan 8.150 nan 0.000 0.442 251 K N -0.339 119.991 120.400 -0.116 0.000 2.147 251 K HA -0.052 4.240 4.320 -0.046 0.000 0.205 251 K C 1.879 178.380 176.600 -0.165 0.000 1.049 251 K CA 1.063 57.151 56.287 -0.332 0.000 0.936 251 K CB -0.257 31.859 32.500 -0.640 0.000 0.722 251 K HN 0.390 nan 8.250 nan 0.000 0.446 252 A N 0.069 122.827 122.820 -0.104 0.000 2.209 252 A HA 0.107 4.399 4.320 -0.046 0.000 0.212 252 A C 1.317 178.889 177.584 -0.020 0.000 1.158 252 A CA 1.057 53.059 52.037 -0.058 0.000 0.742 252 A CB -0.468 18.505 19.000 -0.045 0.000 0.790 252 A HN 0.547 nan 8.150 nan 0.000 0.472 253 G N -0.908 107.893 108.800 0.002 0.000 2.136 253 G HA2 -0.238 3.695 3.960 -0.046 0.000 0.242 253 G HA3 -0.238 3.695 3.960 -0.046 0.000 0.242 253 G C 0.803 175.734 174.900 0.051 0.000 0.989 253 G CA 0.581 45.709 45.100 0.047 0.000 0.682 253 G HN 0.394 nan 8.290 nan 0.000 0.522 254 K N -0.321 120.095 120.400 0.026 0.000 2.361 254 K HA 0.269 4.562 4.320 -0.046 0.000 0.196 254 K C 1.564 178.183 176.600 0.033 0.000 1.039 254 K CA 0.113 56.413 56.287 0.021 0.000 1.001 254 K CB 0.171 32.674 32.500 0.005 0.000 0.795 254 K HN 0.537 nan 8.250 nan 0.000 0.495 255 L N 1.939 123.194 121.223 0.054 0.000 2.461 255 L HA 0.060 4.372 4.340 -0.046 0.000 0.272 255 L C 0.409 177.343 176.870 0.106 0.000 1.197 255 L CA 0.344 55.240 54.840 0.094 0.000 0.836 255 L CB 0.183 42.319 42.059 0.129 0.000 1.105 255 L HN -0.075 nan 8.230 nan 0.000 0.477 256 K N 2.274 122.692 120.400 0.029 0.000 2.340 256 K HA 0.504 4.796 4.320 -0.046 0.000 0.244 256 K C -2.530 173.910 176.600 -0.268 0.000 0.973 256 K CA -1.975 54.205 56.287 -0.178 0.000 0.828 256 K CB 1.372 33.789 32.500 -0.139 0.000 1.226 256 K HN 0.239 nan 8.250 nan 0.000 0.437 257 P HA -0.024 nan 4.420 nan 0.000 0.265 257 P C -0.859 176.335 177.300 -0.177 0.000 1.193 257 P CA 0.075 62.835 63.100 -0.567 0.000 0.765 257 P CB 0.707 31.861 31.700 -0.910 0.000 0.823 258 S N 1.334 117.031 115.700 -0.005 0.000 2.615 258 S HA 0.893 5.335 4.470 -0.046 0.000 0.269 258 S C -1.598 173.066 174.600 0.107 0.000 1.161 258 S CA -0.752 57.476 58.200 0.047 0.000 0.817 258 S CB 1.642 64.880 63.200 0.065 0.000 1.131 258 S HN 0.540 nan 8.310 nan 0.000 0.467 259 A N -0.335 122.561 122.820 0.127 0.000 2.587 259 A HA 1.049 5.341 4.320 -0.046 0.000 0.293 259 A C 0.051 177.732 177.584 0.161 0.000 1.087 259 A CA -0.339 51.798 52.037 0.166 0.000 0.692 259 A CB 1.083 20.212 19.000 0.215 0.000 1.291 259 A HN 2.217 nan 8.150 nan 0.000 0.407 260 G N -1.239 107.627 108.800 0.109 0.000 2.561 260 G HA2 0.926 4.858 3.960 -0.046 0.000 0.310 260 G HA3 0.926 4.858 3.960 -0.046 0.000 0.310 260 G C -0.889 173.862 174.900 -0.249 0.000 1.292 260 G CA 0.329 45.355 45.100 -0.122 0.000 0.811 260 G HN 2.310 nan 8.290 nan 0.000 0.482 261 A N -1.957 120.415 122.820 -0.747 0.000 2.586 261 A HA 0.883 5.176 4.320 -0.046 0.000 0.291 261 A C -0.398 176.930 177.584 -0.426 0.000 1.062 261 A CA 0.193 51.980 52.037 -0.418 0.000 0.666 261 A CB 1.265 20.200 19.000 -0.109 0.000 1.281 261 A HN 2.185 nan 8.150 nan 0.000 0.421 262 G N -0.082 108.654 108.800 -0.108 0.000 2.461 262 G HA2 0.618 4.550 3.960 -0.046 0.000 0.323 262 G HA3 0.618 4.550 3.960 -0.046 0.000 0.323 262 G C -0.958 174.000 174.900 0.096 0.000 1.229 262 G CA -0.494 44.612 45.100 0.011 0.000 0.941 262 G HN 0.670 nan 8.290 nan 0.000 0.477 263 I N 1.667 122.320 120.570 0.138 0.000 2.362 263 I HA 0.354 4.496 4.170 -0.046 0.000 0.289 263 I C 0.870 177.051 176.117 0.107 0.000 0.994 263 I CA -0.822 60.553 61.300 0.124 0.000 1.158 263 I CB 2.134 40.227 38.000 0.155 0.000 1.315 263 I HN 0.537 nan 8.210 nan 0.000 0.451 264 G N 5.016 113.855 108.800 0.065 0.000 2.372 264 G HA2 0.331 4.263 3.960 -0.046 0.000 0.286 264 G HA3 0.331 4.263 3.960 -0.046 0.000 0.286 264 G C 0.831 175.776 174.900 0.074 0.000 1.153 264 G CA -0.368 44.772 45.100 0.066 0.000 0.985 264 G HN 0.502 nan 8.290 nan 0.000 0.429 265 V N 3.044 123.031 119.914 0.121 0.000 2.307 265 V HA -0.146 3.947 4.120 -0.046 0.000 0.245 265 V C 2.651 178.801 176.094 0.094 0.000 1.045 265 V CA 2.135 64.499 62.300 0.108 0.000 1.024 265 V CB -0.476 31.418 31.823 0.118 0.000 0.651 265 V HN 0.698 nan 8.190 nan 0.000 0.449 266 E N 0.055 120.314 120.200 0.097 0.000 2.110 266 E HA -0.186 4.136 4.350 -0.046 0.000 0.193 266 E C 2.366 179.003 176.600 0.061 0.000 0.988 266 E CA 1.103 57.550 56.400 0.078 0.000 0.804 266 E CB -0.292 29.457 29.700 0.082 0.000 0.745 266 E HN 0.476 nan 8.360 nan 0.000 0.458 267 R N -0.096 120.420 120.500 0.025 0.000 2.081 267 R HA -0.119 4.194 4.340 -0.046 0.000 0.235 267 R C 2.231 178.583 176.300 0.087 0.000 1.131 267 R CA 0.984 57.098 56.100 0.023 0.000 0.960 267 R CB -0.399 29.863 30.300 -0.063 0.000 0.856 267 R HN 0.132 nan 8.270 nan 0.000 0.436 268 L N 0.571 121.844 121.223 0.083 0.000 2.027 268 L HA -0.132 4.181 4.340 -0.046 0.000 0.206 268 L C 2.082 179.056 176.870 0.174 0.000 1.074 268 L CA 1.527 56.448 54.840 0.134 0.000 0.745 268 L CB -0.366 41.757 42.059 0.107 0.000 0.898 268 L HN -0.079 nan 8.230 nan 0.000 0.433 269 V N 0.238 120.228 119.914 0.128 0.000 2.287 269 V HA -0.332 3.761 4.120 -0.046 0.000 0.248 269 V C 2.774 178.934 176.094 0.110 0.000 1.053 269 V CA 2.176 64.541 62.300 0.109 0.000 1.027 269 V CB -0.859 31.010 31.823 0.077 0.000 0.646 269 V HN 0.568 nan 8.190 nan 0.000 0.447 270 R N -0.492 120.083 120.500 0.126 0.000 2.091 270 R HA -0.235 4.077 4.340 -0.046 0.000 0.238 270 R C 2.291 178.679 176.300 0.145 0.000 1.136 270 R CA 2.251 58.441 56.100 0.150 0.000 0.959 270 R CB -0.500 29.909 30.300 0.180 0.000 0.856 270 R HN 0.452 nan 8.270 nan 0.000 0.437 271 F N 1.246 121.164 119.950 -0.052 0.000 2.102 271 F HA -0.107 4.389 4.527 -0.051 0.000 0.298 271 F C 1.956 177.657 175.800 -0.166 0.000 1.105 271 F CA 1.521 59.315 58.000 -0.344 0.000 1.239 271 F CB -0.216 38.621 39.000 -0.272 0.000 0.991 271 F HN -0.020 nan 8.300 nan 0.000 0.474 272 I N 0.086 120.666 120.570 0.016 0.000 2.315 272 I HA -0.220 3.922 4.170 -0.046 0.000 0.248 272 I C 2.206 178.348 176.117 0.042 0.000 1.117 272 I CA 1.456 62.792 61.300 0.060 0.000 1.404 272 I CB -0.455 37.593 38.000 0.080 0.000 1.071 272 I HN 0.207 nan 8.210 nan 0.000 0.419 273 V N -1.442 118.476 119.914 0.007 0.000 3.541 273 V HA 0.375 4.467 4.120 -0.046 0.000 0.267 273 V C 1.356 177.424 176.094 -0.043 0.000 1.213 273 V CA 0.497 62.798 62.300 0.002 0.000 1.149 273 V CB -0.599 31.238 31.823 0.024 0.000 0.822 273 V HN 0.542 nan 8.190 nan 0.000 0.462 274 G N 0.317 109.061 108.800 -0.094 0.000 2.198 274 G HA2 -0.069 3.863 3.960 -0.046 0.000 0.257 274 G HA3 -0.069 3.863 3.960 -0.046 0.000 0.257 274 G C 0.264 175.222 174.900 0.095 0.000 1.042 274 G CA 0.288 45.366 45.100 -0.036 0.000 0.791 274 G HN 1.705 nan 8.290 nan 0.000 0.502 275 A N -0.349 122.548 122.820 0.128 0.000 2.401 275 A HA 0.689 4.982 4.320 -0.046 0.000 0.259 275 A C 1.329 178.964 177.584 0.086 0.000 1.103 275 A CA 1.076 53.175 52.037 0.104 0.000 0.789 275 A CB 0.807 19.867 19.000 0.100 0.000 1.035 275 A HN 1.012 nan 8.150 nan 0.000 0.491 276 K N 1.373 121.766 120.400 -0.011 0.000 2.097 276 K HA -0.054 4.238 4.320 -0.046 0.000 0.205 276 K C 0.086 176.457 176.600 -0.382 0.000 1.050 276 K CA 1.973 58.126 56.287 -0.224 0.000 0.938 276 K CB -0.579 31.768 32.500 -0.254 0.000 0.718 276 K HN 0.920 nan 8.250 nan 0.000 0.442 277 H N -1.830 117.248 119.070 0.014 0.000 2.600 277 H HA 0.409 4.944 4.556 -0.035 0.000 0.357 277 H C 0.564 175.913 175.328 0.036 0.000 1.106 277 H CA -0.148 55.912 56.048 0.019 0.000 1.193 277 H CB 1.646 31.417 29.762 0.015 0.000 1.594 277 H HN 0.004 nan 8.280 nan 0.000 0.526 278 I N 1.505 122.162 120.570 0.145 0.000 2.454 278 I HA -0.239 3.903 4.170 -0.046 0.000 0.254 278 I C 2.031 178.201 176.117 0.089 0.000 1.156 278 I CA 1.229 62.590 61.300 0.100 0.000 1.433 278 I CB -0.052 37.986 38.000 0.064 0.000 1.082 278 I HN 0.846 nan 8.210 nan 0.000 0.432 279 A N 0.177 123.056 122.820 0.099 0.000 2.024 279 A HA -0.254 4.038 4.320 -0.046 0.000 0.220 279 A C 2.050 179.656 177.584 0.036 0.000 1.164 279 A CA 1.793 53.863 52.037 0.055 0.000 0.643 279 A CB -0.617 18.405 19.000 0.037 0.000 0.806 279 A HN 0.589 nan 8.150 nan 0.000 0.451 280 E N -0.411 119.826 120.200 0.062 0.000 2.268 280 E HA -0.098 4.224 4.350 -0.046 0.000 0.195 280 E C 1.669 178.280 176.600 0.019 0.000 0.995 280 E CA 1.242 57.667 56.400 0.041 0.000 0.836 280 E CB -0.189 29.554 29.700 0.071 0.000 0.763 280 E HN 0.685 nan 8.360 nan 0.000 0.491 281 V N -1.779 118.152 119.914 0.028 0.000 3.647 281 V HA 0.099 4.191 4.120 -0.046 0.000 0.279 281 V C 0.341 176.430 176.094 -0.008 0.000 1.314 281 V CA -0.047 62.262 62.300 0.015 0.000 1.125 281 V CB 0.048 31.895 31.823 0.040 0.000 0.907 281 V HN -0.011 nan 8.190 nan 0.000 0.434 282 Q N 1.159 120.948 119.800 -0.019 0.000 2.340 282 Q HA 0.394 4.706 4.340 -0.046 0.000 0.259 282 Q C -1.902 174.012 176.000 -0.144 0.000 0.964 282 Q CA -1.959 53.817 55.803 -0.045 0.000 0.900 282 Q CB 2.008 30.745 28.738 -0.002 0.000 1.228 282 Q HN 0.200 nan 8.270 nan 0.000 0.449 283 P HA -0.166 nan 4.420 nan 0.000 0.216 283 P C -0.553 176.240 177.300 -0.845 0.000 1.150 283 P CA 1.398 64.114 63.100 -0.641 0.000 0.843 283 P CB 0.263 31.419 31.700 -0.906 0.000 0.787 284 F N -1.399 118.551 119.950 0.001 0.000 2.552 284 F HA 0.393 4.893 4.527 -0.045 0.000 0.369 284 F C -2.366 173.422 175.800 -0.021 0.000 1.112 284 F CA -3.241 54.756 58.000 -0.005 0.000 1.129 284 F CB 0.323 39.319 39.000 -0.005 0.000 1.360 284 F HN -0.259 nan 8.300 nan 0.000 0.473 285 P HA 0.121 nan 4.420 nan 0.000 0.267 285 P C -0.093 177.209 177.300 0.002 0.000 1.200 285 P CA -0.167 62.955 63.100 0.038 0.000 0.772 285 P CB 0.681 32.403 31.700 0.037 0.000 0.855 286 R N 2.920 123.363 120.500 -0.094 0.000 2.629 286 R HA 0.369 4.681 4.340 -0.046 0.000 0.277 286 R C -0.471 175.762 176.300 -0.111 0.000 1.637 286 R CA -0.435 55.424 56.100 -0.402 0.000 1.663 286 R CB 0.035 29.884 30.300 -0.752 0.000 1.228 286 R HN 0.517 nan 8.270 nan 0.000 0.632 287 I N 3.190 123.864 120.570 0.173 0.000 2.371 287 I HA 0.186 4.328 4.170 -0.046 0.000 0.290 287 I C -1.891 174.434 176.117 0.347 0.000 1.028 287 I CA -2.035 59.395 61.300 0.217 0.000 1.345 287 I CB 1.005 39.090 38.000 0.141 0.000 1.407 287 I HN -0.063 nan 8.210 nan 0.000 0.501 288 P HA -0.007 nan 4.420 nan 0.000 0.261 288 P C 0.826 178.192 177.300 0.110 0.000 1.183 288 P CA 0.781 64.016 63.100 0.225 0.000 0.761 288 P CB 0.493 32.277 31.700 0.141 0.000 0.785 289 G N 2.915 111.734 108.800 0.032 0.000 2.179 289 G HA2 -0.251 3.681 3.960 -0.046 0.000 0.260 289 G HA3 -0.251 3.681 3.960 -0.046 0.000 0.260 289 G C 0.083 174.979 174.900 -0.007 0.000 0.977 289 G CA -0.276 44.815 45.100 -0.015 0.000 0.641 289 G HN 0.516 nan 8.290 nan 0.000 0.533 290 I N 2.804 123.401 120.570 0.045 0.000 2.390 290 I HA 0.300 4.442 4.170 -0.046 0.000 0.283 290 I C -2.061 174.115 176.117 0.099 0.000 1.016 290 I CA -2.274 59.066 61.300 0.066 0.000 1.151 290 I CB 1.970 40.027 38.000 0.096 0.000 1.293 290 I HN -0.114 nan 8.210 nan 0.000 0.458 291 P HA 0.140 nan 4.420 nan 0.000 0.271 291 P C -0.223 177.160 177.300 0.139 0.000 1.226 291 P CA -0.173 62.954 63.100 0.045 0.000 0.765 291 P CB 0.973 32.666 31.700 -0.012 0.000 0.835 292 A N 3.554 126.524 122.820 0.249 0.000 2.462 292 A HA 0.184 4.476 4.320 -0.046 0.000 0.243 292 A C 1.520 179.170 177.584 0.111 0.000 1.076 292 A CA -0.074 52.074 52.037 0.185 0.000 0.773 292 A CB 0.030 19.147 19.000 0.195 0.000 1.010 292 A HN 0.522 nan 8.150 nan 0.000 0.493 293 V N 1.388 121.354 119.914 0.086 0.000 2.788 293 V HA 0.195 4.287 4.120 -0.046 0.000 0.251 293 V C 0.790 176.910 176.094 0.044 0.000 1.068 293 V CA 1.487 63.822 62.300 0.057 0.000 1.090 293 V CB -1.588 30.264 31.823 0.048 0.000 0.710 293 V HN 0.791 nan 8.190 nan 0.000 0.467 294 I N 0.000 120.604 120.570 0.056 0.000 2.984 294 I HA 0.000 4.142 4.170 -0.046 0.000 0.288 294 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 294 I CB 0.000 38.012 38.000 0.020 0.000 1.214 294 I HN 0.000 nan 8.210 nan 0.000 0.494