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 1ocm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MISLADLQRR IETGELSPNA AIAQSHAAIE AREKEVHAFV RHDKSARAQA DATA SEQUENCE SGPLRGIAVG IKDIIDTANM PTEMGSEIYR GWQPRSDAPV VMMLKRAGAT DATA SEQUENCE IIGKTTTTAF ASRDPTATLN PHNTGHSPGG SSSGSAAAVG AGMIPLALGT DATA SEQUENCE QTGGSVIRPA AYCGTAAIKP SFRMLPTVGV KCYSWALDTV GLFGARAEDL DATA SEQUENCE ARGLLAMTGR SEFSGIVPAK APRIGVVRQE FAGAVEPAAE QGLQAAIKAA DATA SEQUENCE ERAGASVQAI DLPEAVHEAW RIHPIIQDFE AHRALAWEFS EHHDEIAPML DATA SEQUENCE RASLDATVGL TPKEYDEARR IGRRGRRELG EVFEGVDVLL TYSAPGTAPA DATA SEQUENCE KALASTGDPR YNRLWTLMGN PCVNVPVLKV GGLPIGVQVI ARFGNDAHAL DATA SEQUENCE ATAWFLEDAL AK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 I N 1.151 121.712 120.570 -0.015 0.000 2.365 2 I HA 0.316 4.502 4.170 0.028 0.000 0.291 2 I C 0.311 176.414 176.117 -0.024 0.000 1.004 2 I CA -0.349 60.939 61.300 -0.019 0.000 1.311 2 I CB 1.659 39.647 38.000 -0.020 0.000 1.401 2 I HN 0.578 nan 8.210 nan 0.000 0.491 3 S N 6.164 121.846 115.700 -0.029 0.000 2.452 3 S HA 0.258 4.745 4.470 0.028 0.000 0.284 3 S C 0.891 175.467 174.600 -0.040 0.000 1.171 3 S CA -0.678 57.496 58.200 -0.043 0.000 1.064 3 S CB 0.801 63.971 63.200 -0.050 0.000 0.967 3 S HN 0.682 nan 8.310 nan 0.000 0.484 4 L N 5.859 127.054 121.223 -0.047 0.000 1.989 4 L HA -0.036 4.321 4.340 0.028 0.000 0.211 4 L C 2.551 179.397 176.870 -0.039 0.000 1.071 4 L CA 2.146 56.962 54.840 -0.040 0.000 0.749 4 L CB -0.849 41.182 42.059 -0.046 0.000 0.890 4 L HN 0.869 nan 8.230 nan 0.000 0.431 5 A N -0.258 122.529 122.820 -0.056 0.000 1.883 5 A HA -0.355 3.982 4.320 0.028 0.000 0.217 5 A C 1.906 179.477 177.584 -0.022 0.000 1.186 5 A CA 2.273 54.285 52.037 -0.043 0.000 0.624 5 A CB -1.026 17.930 19.000 -0.073 0.000 0.822 5 A HN 0.678 nan 8.150 nan 0.000 0.444 6 D N -0.330 120.054 120.400 -0.027 0.000 2.104 6 D HA -0.150 4.507 4.640 0.028 0.000 0.194 6 D C 1.834 178.130 176.300 -0.008 0.000 0.994 6 D CA 1.529 55.521 54.000 -0.013 0.000 0.830 6 D CB -0.221 40.569 40.800 -0.016 0.000 0.959 6 D HN 0.436 nan 8.370 nan 0.000 0.452 7 L N -0.090 121.125 121.223 -0.013 0.000 2.012 7 L HA -0.206 4.151 4.340 0.028 0.000 0.210 7 L C 2.784 179.651 176.870 -0.004 0.000 1.073 7 L CA 1.263 56.097 54.840 -0.009 0.000 0.748 7 L CB -0.629 41.421 42.059 -0.014 0.000 0.891 7 L HN 0.217 nan 8.230 nan 0.000 0.431 8 Q N -0.177 119.620 119.800 -0.005 0.000 2.002 8 Q HA -0.249 4.108 4.340 0.028 0.000 0.204 8 Q C 2.409 178.414 176.000 0.007 0.000 0.988 8 Q CA 1.738 57.542 55.803 0.001 0.000 0.843 8 Q CB -0.208 28.532 28.738 0.002 0.000 0.908 8 Q HN 0.432 nan 8.270 nan 0.000 0.420 9 R N 0.307 120.813 120.500 0.010 0.000 2.096 9 R HA -0.154 4.202 4.340 0.028 0.000 0.240 9 R C 2.323 178.631 176.300 0.012 0.000 1.139 9 R CA 1.506 57.616 56.100 0.016 0.000 0.952 9 R CB -0.245 30.067 30.300 0.020 0.000 0.854 9 R HN 0.223 nan 8.270 nan 0.000 0.436 10 R N 0.100 120.605 120.500 0.009 0.000 2.115 10 R HA -0.043 4.314 4.340 0.028 0.000 0.230 10 R C 2.253 178.557 176.300 0.007 0.000 1.111 10 R CA 1.073 57.177 56.100 0.007 0.000 0.976 10 R CB -0.169 30.133 30.300 0.004 0.000 0.870 10 R HN 0.289 nan 8.270 nan 0.000 0.445 11 I N 0.172 120.745 120.570 0.006 0.000 2.406 11 I HA -0.169 4.018 4.170 0.028 0.000 0.249 11 I C 2.344 178.466 176.117 0.008 0.000 1.122 11 I CA 0.869 62.172 61.300 0.006 0.000 1.431 11 I CB -0.091 37.911 38.000 0.004 0.000 1.087 11 I HN 0.071 nan 8.210 nan 0.000 0.424 12 E N 1.089 121.295 120.200 0.010 0.000 2.077 12 E HA -0.216 4.150 4.350 0.028 0.000 0.193 12 E C 1.787 178.394 176.600 0.011 0.000 0.989 12 E CA 1.878 58.285 56.400 0.011 0.000 0.800 12 E CB -0.122 29.586 29.700 0.014 0.000 0.746 12 E HN 0.443 nan 8.360 nan 0.000 0.452 13 T N -3.169 111.392 114.554 0.011 0.000 3.278 13 T HA 0.332 4.699 4.350 0.028 0.000 0.251 13 T C 1.355 176.061 174.700 0.009 0.000 1.039 13 T CA 0.361 62.468 62.100 0.011 0.000 0.935 13 T CB -0.138 68.737 68.868 0.012 0.000 1.034 13 T HN 0.322 nan 8.240 nan 0.000 0.575 14 G N 1.479 110.284 108.800 0.008 0.000 2.205 14 G HA2 -0.364 3.612 3.960 0.028 0.000 0.269 14 G HA3 -0.364 3.612 3.960 0.028 0.000 0.269 14 G C 0.748 175.652 174.900 0.007 0.000 0.977 14 G CA 0.732 45.837 45.100 0.007 0.000 0.652 14 G HN 0.590 nan 8.290 nan 0.000 0.539 15 E N -1.140 119.064 120.200 0.007 0.000 2.058 15 E HA 0.041 4.408 4.350 0.028 0.000 0.194 15 E C 1.076 177.679 176.600 0.005 0.000 0.997 15 E CA 1.137 57.541 56.400 0.006 0.000 0.801 15 E CB 0.082 29.786 29.700 0.007 0.000 0.746 15 E HN 0.491 nan 8.360 nan 0.000 0.450 16 L N 0.095 121.321 121.223 0.005 0.000 2.362 16 L HA 0.236 4.593 4.340 0.028 0.000 0.271 16 L C -0.526 176.347 176.870 0.005 0.000 1.002 16 L CA -0.595 54.248 54.840 0.004 0.000 0.818 16 L CB 1.966 44.026 42.059 0.003 0.000 1.298 16 L HN -0.123 nan 8.230 nan 0.000 0.420 17 S N 3.435 119.139 115.700 0.006 0.000 2.585 17 S HA 0.571 5.058 4.470 0.028 0.000 0.277 17 S C -2.074 172.530 174.600 0.007 0.000 1.241 17 S CA -1.033 57.172 58.200 0.007 0.000 1.041 17 S CB 1.299 64.504 63.200 0.008 0.000 0.987 17 S HN 0.615 nan 8.310 nan 0.000 0.512 18 P HA -0.136 nan 4.420 nan 0.000 0.216 18 P C 1.149 178.456 177.300 0.012 0.000 1.153 18 P CA 1.252 64.356 63.100 0.008 0.000 0.858 18 P CB -0.020 31.686 31.700 0.009 0.000 0.789 19 N N -0.534 118.176 118.700 0.017 0.000 2.084 19 N HA -0.141 4.616 4.740 0.028 0.000 0.190 19 N C 1.765 177.293 175.510 0.030 0.000 1.030 19 N CA 1.691 54.757 53.050 0.027 0.000 0.849 19 N CB -1.032 37.469 38.487 0.023 0.000 1.012 19 N HN 0.067 nan 8.380 nan 0.000 0.423 20 A N 1.251 124.083 122.820 0.020 0.000 1.908 20 A HA -0.034 4.303 4.320 0.028 0.000 0.218 20 A C 2.425 180.018 177.584 0.015 0.000 1.181 20 A CA 2.090 54.139 52.037 0.019 0.000 0.627 20 A CB -0.875 18.132 19.000 0.011 0.000 0.818 20 A HN 0.340 nan 8.150 nan 0.000 0.445 21 A N -0.081 122.743 122.820 0.007 0.000 1.883 21 A HA -0.097 4.240 4.320 0.028 0.000 0.217 21 A C 2.025 179.599 177.584 -0.017 0.000 1.186 21 A CA 1.732 53.766 52.037 -0.005 0.000 0.624 21 A CB -0.492 18.503 19.000 -0.008 0.000 0.822 21 A HN 0.418 nan 8.150 nan 0.000 0.444 22 I N -0.116 120.448 120.570 -0.009 0.000 2.252 22 I HA -0.198 3.989 4.170 0.028 0.000 0.245 22 I C 2.935 179.053 176.117 0.002 0.000 1.102 22 I CA 1.359 62.635 61.300 -0.041 0.000 1.385 22 I CB -1.625 36.377 38.000 0.004 0.000 1.064 22 I HN 0.363 nan 8.210 nan 0.000 0.414 23 A N 0.155 123.033 122.820 0.098 0.000 1.978 23 A HA -0.246 4.090 4.320 0.028 0.000 0.220 23 A C 2.261 179.902 177.584 0.095 0.000 1.170 23 A CA 1.489 53.619 52.037 0.155 0.000 0.636 23 A CB -0.604 18.449 19.000 0.089 0.000 0.810 23 A HN 0.500 nan 8.150 nan 0.000 0.448 24 Q N -0.625 119.194 119.800 0.032 0.000 2.079 24 Q HA -0.100 4.256 4.340 0.028 0.000 0.200 24 Q C 2.436 178.426 176.000 -0.016 0.000 0.974 24 Q CA 1.661 57.469 55.803 0.008 0.000 0.840 24 Q CB -0.135 28.600 28.738 -0.005 0.000 0.898 24 Q HN 0.652 nan 8.270 nan 0.000 0.430 25 S N -0.374 115.287 115.700 -0.065 0.000 2.368 25 S HA -0.134 4.353 4.470 0.028 0.000 0.224 25 S C 1.626 176.143 174.600 -0.137 0.000 1.029 25 S CA 0.711 58.836 58.200 -0.126 0.000 0.988 25 S CB -0.225 62.860 63.200 -0.192 0.000 0.838 25 S HN 0.425 nan 8.310 nan 0.000 0.462 26 H N 1.390 120.448 119.070 -0.020 0.000 2.352 26 H HA -0.002 4.571 4.556 0.028 0.000 0.299 26 H C 2.426 177.766 175.328 0.020 0.000 1.097 26 H CA 1.417 57.490 56.048 0.042 0.000 1.311 26 H CB -0.628 29.179 29.762 0.075 0.000 1.377 26 H HN 0.431 nan 8.280 nan 0.000 0.504 27 A N 0.983 123.874 122.820 0.119 0.000 1.873 27 A HA -0.032 4.305 4.320 0.028 0.000 0.215 27 A C 2.731 180.320 177.584 0.009 0.000 1.186 27 A CA 1.669 53.739 52.037 0.055 0.000 0.616 27 A CB -0.882 18.139 19.000 0.036 0.000 0.823 27 A HN 0.422 nan 8.150 nan 0.000 0.442 28 A N 0.074 122.884 122.820 -0.017 0.000 1.908 28 A HA -0.146 4.191 4.320 0.028 0.000 0.218 28 A C 2.136 179.683 177.584 -0.061 0.000 1.181 28 A CA 1.672 53.686 52.037 -0.039 0.000 0.627 28 A CB -0.685 18.288 19.000 -0.044 0.000 0.818 28 A HN 0.513 nan 8.150 nan 0.000 0.445 29 I N -0.472 120.027 120.570 -0.119 0.000 2.142 29 I HA -0.229 3.958 4.170 0.028 0.000 0.240 29 I C 2.420 178.471 176.117 -0.110 0.000 1.078 29 I CA 1.452 62.629 61.300 -0.205 0.000 1.343 29 I CB -0.418 37.217 38.000 -0.609 0.000 1.046 29 I HN 0.285 nan 8.210 nan 0.000 0.405 30 E N 0.852 121.031 120.200 -0.035 0.000 2.204 30 E HA -0.172 4.195 4.350 0.028 0.000 0.195 30 E C 2.206 178.802 176.600 -0.008 0.000 0.990 30 E CA 1.261 57.670 56.400 0.015 0.000 0.821 30 E CB -0.221 29.512 29.700 0.056 0.000 0.750 30 E HN 0.519 nan 8.360 nan 0.000 0.477 31 A N 0.761 123.570 122.820 -0.018 0.000 2.014 31 A HA -0.068 4.269 4.320 0.028 0.000 0.218 31 A C 1.904 179.466 177.584 -0.036 0.000 1.163 31 A CA 0.918 52.941 52.037 -0.023 0.000 0.652 31 A CB 0.030 19.017 19.000 -0.021 0.000 0.808 31 A HN 0.064 nan 8.150 nan 0.000 0.449 32 R N -1.673 118.798 120.500 -0.048 0.000 2.531 32 R HA 0.139 4.496 4.340 0.028 0.000 0.316 32 R C 0.931 177.173 176.300 -0.097 0.000 0.955 32 R CA -0.198 55.861 56.100 -0.067 0.000 1.120 32 R CB 0.207 30.469 30.300 -0.063 0.000 1.361 32 R HN 0.257 nan 8.270 nan 0.000 0.534 33 E N 1.947 122.100 120.200 -0.077 0.000 2.110 33 E HA -0.142 4.224 4.350 0.028 0.000 0.193 33 E C 1.110 177.570 176.600 -0.233 0.000 0.988 33 E CA 1.284 57.630 56.400 -0.090 0.000 0.804 33 E CB 0.205 29.900 29.700 -0.009 0.000 0.745 33 E HN 0.238 nan 8.360 nan 0.000 0.458 34 K N 0.324 120.625 120.400 -0.164 0.000 2.515 34 K HA -0.109 4.228 4.320 0.028 0.000 0.196 34 K C 1.894 178.303 176.600 -0.319 0.000 1.038 34 K CA 0.735 56.923 56.287 -0.164 0.000 0.967 34 K CB 0.161 32.643 32.500 -0.030 0.000 0.780 34 K HN 0.158 nan 8.250 nan 0.000 0.483 35 E N 0.002 119.990 120.200 -0.353 0.000 2.399 35 E HA -0.021 4.346 4.350 0.028 0.000 0.205 35 E C 1.347 177.766 176.600 -0.302 0.000 0.906 35 E CA 0.234 56.483 56.400 -0.252 0.000 0.998 35 E CB 0.677 30.307 29.700 -0.116 0.000 1.002 35 E HN -0.004 nan 8.360 nan 0.000 0.501 36 V N 0.118 119.818 119.914 -0.357 0.000 2.922 36 V HA 0.042 4.179 4.120 0.028 0.000 0.242 36 V C -0.089 175.946 176.094 -0.099 0.000 1.094 36 V CA 0.916 63.114 62.300 -0.170 0.000 1.106 36 V CB -0.456 31.314 31.823 -0.089 0.000 0.799 36 V HN 0.399 nan 8.190 nan 0.000 0.474 37 H N -0.329 118.764 119.070 0.039 0.000 2.748 37 H HA -0.180 4.393 4.556 0.028 0.000 0.322 37 H C 1.232 176.578 175.328 0.030 0.000 1.208 37 H CA 0.440 56.517 56.048 0.048 0.000 1.151 37 H CB -1.469 28.311 29.762 0.030 0.000 1.505 37 H HN 0.475 nan 8.280 nan 0.000 0.429 38 A N -0.512 122.364 122.820 0.093 0.000 2.132 38 A HA 0.261 4.597 4.320 0.028 0.000 0.213 38 A C 0.360 177.830 177.584 -0.191 0.000 1.154 38 A CA 0.369 52.369 52.037 -0.061 0.000 0.753 38 A CB 0.386 19.303 19.000 -0.138 0.000 0.826 38 A HN 0.246 nan 8.150 nan 0.000 0.469 39 F N -1.489 118.460 119.950 -0.002 0.000 2.458 39 F HA 0.389 4.933 4.527 0.028 0.000 0.336 39 F C 1.186 177.008 175.800 0.036 0.000 1.114 39 F CA -0.455 57.549 58.000 0.006 0.000 0.987 39 F CB 1.955 40.954 39.000 -0.002 0.000 1.130 39 F HN -0.157 nan 8.300 nan 0.000 0.458 40 V N 2.515 122.536 119.914 0.178 0.000 2.453 40 V HA -0.065 4.072 4.120 0.028 0.000 0.247 40 V C 0.490 176.685 176.094 0.168 0.000 1.048 40 V CA 1.325 63.704 62.300 0.131 0.000 1.049 40 V CB -0.599 31.271 31.823 0.079 0.000 0.672 40 V HN 0.742 nan 8.190 nan 0.000 0.457 41 R N -0.307 120.335 120.500 0.236 0.000 2.536 41 R HA 0.408 4.765 4.340 0.028 0.000 0.269 41 R C -1.056 175.405 176.300 0.268 0.000 1.113 41 R CA -0.626 55.597 56.100 0.206 0.000 0.948 41 R CB 0.849 31.230 30.300 0.134 0.000 1.237 41 R HN 0.382 nan 8.270 nan 0.000 0.441 42 H N 2.207 121.291 119.070 0.024 0.000 2.541 42 H HA 0.142 4.715 4.556 0.028 0.000 0.316 42 H C -1.051 174.250 175.328 -0.044 0.000 1.043 42 H CA -0.697 55.279 56.048 -0.121 0.000 1.232 42 H CB 1.629 31.240 29.762 -0.251 0.000 1.406 42 H HN 0.672 nan 8.280 nan 0.000 0.469 43 D N 5.385 125.881 120.400 0.160 0.000 2.470 43 D HA 0.009 4.666 4.640 0.028 0.000 0.226 43 D C 0.790 177.056 176.300 -0.056 0.000 1.196 43 D CA -0.195 53.820 54.000 0.026 0.000 0.979 43 D CB 0.568 41.418 40.800 0.084 0.000 1.059 43 D HN 0.554 nan 8.370 nan 0.000 0.515 44 K N 0.853 121.007 120.400 -0.411 0.000 2.281 44 K HA -0.111 4.226 4.320 0.028 0.000 0.203 44 K C 1.548 177.885 176.600 -0.438 0.000 1.046 44 K CA 0.903 56.838 56.287 -0.587 0.000 0.938 44 K CB -0.025 32.139 32.500 -0.560 0.000 0.737 44 K HN 0.410 nan 8.250 nan 0.000 0.458 45 S N 0.101 115.679 115.700 -0.204 0.000 2.593 45 S HA 0.158 4.645 4.470 0.028 0.000 0.217 45 S C 0.797 175.381 174.600 -0.026 0.000 0.966 45 S CA -0.220 57.903 58.200 -0.129 0.000 0.914 45 S CB 0.007 63.157 63.200 -0.083 0.000 0.776 45 S HN 0.191 nan 8.310 nan 0.000 0.523 46 A N 2.128 124.995 122.820 0.080 0.000 2.524 46 A HA 0.440 4.777 4.320 0.028 0.000 0.250 46 A C 0.480 178.196 177.584 0.220 0.000 1.078 46 A CA -0.191 51.947 52.037 0.169 0.000 0.761 46 A CB 0.055 19.186 19.000 0.219 0.000 1.012 46 A HN 0.633 nan 8.150 nan 0.000 0.500 47 R N 1.474 122.041 120.500 0.110 0.000 2.832 47 R HA 0.651 5.008 4.340 0.028 0.000 0.271 47 R C 0.082 176.416 176.300 0.057 0.000 0.996 47 R CA -0.497 55.655 56.100 0.088 0.000 0.977 47 R CB 1.892 32.219 30.300 0.046 0.000 1.168 47 R HN 0.825 nan 8.270 nan 0.000 0.482 48 A N 1.473 124.320 122.820 0.045 0.000 2.386 48 A HA 0.130 4.467 4.320 0.028 0.000 0.248 48 A C -0.144 177.452 177.584 0.020 0.000 1.082 48 A CA -0.132 51.920 52.037 0.025 0.000 0.789 48 A CB 0.376 19.388 19.000 0.020 0.000 1.025 48 A HN 0.607 nan 8.150 nan 0.000 0.490 49 Q N 0.024 119.832 119.800 0.015 0.000 2.260 49 Q HA 0.440 4.797 4.340 0.028 0.000 0.238 49 Q C 1.283 177.289 176.000 0.011 0.000 0.948 49 Q CA -0.014 55.797 55.803 0.013 0.000 0.895 49 Q CB 1.383 30.127 28.738 0.011 0.000 1.218 49 Q HN 0.849 nan 8.270 nan 0.000 0.470 50 A N 1.255 124.081 122.820 0.009 0.000 1.898 50 A HA -0.086 4.251 4.320 0.028 0.000 0.216 50 A C 0.886 178.475 177.584 0.008 0.000 1.181 50 A CA 1.736 53.778 52.037 0.008 0.000 0.620 50 A CB -0.064 18.940 19.000 0.007 0.000 0.819 50 A HN 0.705 nan 8.150 nan 0.000 0.442 51 S N -3.647 112.058 115.700 0.008 0.000 2.697 51 S HA 0.699 5.185 4.470 0.028 0.000 0.289 51 S C -0.189 174.416 174.600 0.008 0.000 1.149 51 S CA -0.021 58.184 58.200 0.008 0.000 0.850 51 S CB 1.253 64.458 63.200 0.008 0.000 1.151 51 S HN 2.133 nan 8.310 nan 0.000 0.491 52 G N 0.898 109.703 108.800 0.009 0.000 2.576 52 G HA2 0.129 4.106 3.960 0.028 0.000 0.686 52 G HA3 0.129 4.106 3.960 0.028 0.000 0.686 52 G C -2.388 172.517 174.900 0.009 0.000 1.242 52 G CA -0.270 44.835 45.100 0.009 0.000 0.819 52 G HN 0.603 nan 8.290 nan 0.000 0.655 53 P HA -0.036 nan 4.420 nan 0.000 0.221 53 P C 1.488 178.790 177.300 0.004 0.000 1.145 53 P CA 0.967 64.072 63.100 0.009 0.000 0.795 53 P CB 0.199 31.906 31.700 0.012 0.000 0.775 54 L N -0.414 120.810 121.223 0.002 0.000 2.700 54 L HA 0.181 4.537 4.340 0.028 0.000 0.234 54 L C 1.267 178.137 176.870 -0.000 0.000 1.156 54 L CA -0.574 54.265 54.840 -0.002 0.000 0.946 54 L CB -0.361 41.695 42.059 -0.004 0.000 1.216 54 L HN -0.021 nan 8.230 nan 0.000 0.493 55 R N 0.178 120.679 120.500 0.003 0.000 2.570 55 R HA 0.289 4.646 4.340 0.028 0.000 0.277 55 R C 0.894 177.195 176.300 0.001 0.000 1.039 55 R CA 0.647 56.750 56.100 0.004 0.000 1.065 55 R CB 0.082 30.385 30.300 0.006 0.000 0.964 55 R HN 0.162 nan 8.270 nan 0.000 0.428 56 G N 2.484 111.284 108.800 0.000 0.000 2.179 56 G HA2 -0.211 3.766 3.960 0.028 0.000 0.260 56 G HA3 -0.211 3.766 3.960 0.028 0.000 0.260 56 G C -0.008 174.884 174.900 -0.014 0.000 0.977 56 G CA 0.043 45.140 45.100 -0.004 0.000 0.641 56 G HN 0.559 nan 8.290 nan 0.000 0.533 57 I N 1.771 122.333 120.570 -0.013 0.000 2.307 57 I HA 0.610 4.797 4.170 0.028 0.000 0.289 57 I C 0.899 177.004 176.117 -0.021 0.000 1.021 57 I CA -0.973 60.316 61.300 -0.018 0.000 1.224 57 I CB 0.530 38.523 38.000 -0.013 0.000 1.376 57 I HN 0.333 nan 8.210 nan 0.000 0.470 58 A N 7.275 130.073 122.820 -0.037 0.000 2.366 58 A HA 0.597 4.934 4.320 0.028 0.000 0.272 58 A C -0.134 177.444 177.584 -0.009 0.000 1.135 58 A CA -0.265 51.745 52.037 -0.046 0.000 0.804 58 A CB 0.470 19.406 19.000 -0.107 0.000 1.064 58 A HN 0.476 nan 8.150 nan 0.000 0.499 59 V N 2.230 122.153 119.914 0.016 0.000 2.588 59 V HA 0.657 4.794 4.120 0.028 0.000 0.304 59 V C 0.732 176.874 176.094 0.079 0.000 1.042 59 V CA -0.280 62.044 62.300 0.039 0.000 0.877 59 V CB 1.822 33.662 31.823 0.028 0.000 0.996 59 V HN 1.141 nan 8.190 nan 0.000 0.425 60 G N 4.569 113.414 108.800 0.076 0.000 2.348 60 G HA2 0.659 4.636 3.960 0.028 0.000 0.312 60 G HA3 0.659 4.636 3.960 0.028 0.000 0.312 60 G C -0.747 174.153 174.900 0.001 0.000 1.126 60 G CA -0.411 44.730 45.100 0.067 0.000 0.865 60 G HN 0.451 nan 8.290 nan 0.000 0.474 61 I N 1.762 122.338 120.570 0.010 0.000 2.389 61 I HA 0.266 4.453 4.170 0.028 0.000 0.288 61 I C 0.524 176.626 176.117 -0.025 0.000 0.999 61 I CA -1.130 60.174 61.300 0.008 0.000 1.129 61 I CB 1.517 39.540 38.000 0.038 0.000 1.288 61 I HN 0.529 nan 8.210 nan 0.000 0.444 62 K N 3.995 124.379 120.400 -0.025 0.000 2.530 62 K HA -0.143 4.193 4.320 0.028 0.000 0.280 62 K C 0.513 177.107 176.600 -0.011 0.000 1.004 62 K CA 0.294 56.561 56.287 -0.034 0.000 1.071 62 K CB 0.480 32.984 32.500 0.007 0.000 0.876 62 K HN 0.439 nan 8.250 nan 0.000 0.487 63 D N 4.101 124.486 120.400 -0.025 0.000 2.355 63 D HA -0.036 4.621 4.640 0.028 0.000 0.253 63 D C 0.829 177.126 176.300 -0.006 0.000 1.187 63 D CA 0.411 54.408 54.000 -0.006 0.000 0.900 63 D CB -0.216 40.578 40.800 -0.010 0.000 0.915 63 D HN 0.587 nan 8.370 nan 0.000 0.516 64 I N -3.519 117.055 120.570 0.006 0.000 4.154 64 I HA 0.302 4.489 4.170 0.028 0.000 0.334 64 I C 0.123 176.267 176.117 0.045 0.000 1.371 64 I CA -0.286 61.021 61.300 0.011 0.000 1.110 64 I CB 0.337 38.355 38.000 0.030 0.000 1.085 64 I HN -0.236 nan 8.210 nan 0.000 0.398 65 I N 2.899 123.497 120.570 0.047 0.000 2.321 65 I HA 0.259 4.446 4.170 0.028 0.000 0.291 65 I C -0.503 175.649 176.117 0.058 0.000 0.998 65 I CA -0.514 60.820 61.300 0.056 0.000 1.227 65 I CB 0.776 38.806 38.000 0.050 0.000 1.368 65 I HN 0.001 nan 8.210 nan 0.000 0.466 66 D N 4.959 125.400 120.400 0.068 0.000 2.493 66 D HA 0.139 4.796 4.640 0.028 0.000 0.240 66 D C 0.169 176.490 176.300 0.035 0.000 1.142 66 D CA 0.580 54.618 54.000 0.063 0.000 0.872 66 D CB 0.845 41.689 40.800 0.073 0.000 1.173 66 D HN 0.564 nan 8.370 nan 0.000 0.467 67 T N -1.748 112.816 114.554 0.016 0.000 2.886 67 T HA 0.637 5.003 4.350 0.028 0.000 0.292 67 T C 0.666 175.349 174.700 -0.028 0.000 1.012 67 T CA -0.919 61.184 62.100 0.005 0.000 0.982 67 T CB 1.970 70.849 68.868 0.018 0.000 1.018 67 T HN 0.159 nan 8.240 nan 0.000 0.451 68 A N 2.418 125.221 122.820 -0.027 0.000 2.021 68 A HA 0.066 4.403 4.320 0.028 0.000 0.216 68 A C 1.995 179.548 177.584 -0.051 0.000 1.163 68 A CA 0.767 52.774 52.037 -0.050 0.000 0.676 68 A CB -0.461 18.518 19.000 -0.036 0.000 0.818 68 A HN 0.894 nan 8.150 nan 0.000 0.453 69 N N -1.079 117.604 118.700 -0.028 0.000 2.299 69 N HA 0.160 4.917 4.740 0.028 0.000 0.187 69 N C 0.077 175.577 175.510 -0.017 0.000 1.099 69 N CA 0.169 53.206 53.050 -0.022 0.000 0.867 69 N CB 0.106 38.590 38.487 -0.006 0.000 0.974 69 N HN 0.419 nan 8.380 nan 0.000 0.477 70 M N 0.069 119.659 119.600 -0.016 0.000 2.501 70 M HA 0.454 4.951 4.480 0.028 0.000 0.293 70 M C -2.834 173.455 176.300 -0.017 0.000 1.192 70 M CA -1.984 53.315 55.300 -0.001 0.000 0.886 70 M CB 3.050 35.670 32.600 0.033 0.000 1.710 70 M HN -0.308 nan 8.290 nan 0.000 0.457 71 P HA 0.119 nan 4.420 nan 0.000 0.270 71 P C -0.923 176.402 177.300 0.042 0.000 1.223 71 P CA -0.060 63.038 63.100 -0.003 0.000 0.785 71 P CB 0.483 32.206 31.700 0.038 0.000 0.923 72 T N 1.597 116.202 114.554 0.085 0.000 3.064 72 T HA 0.174 4.541 4.350 0.028 0.000 0.367 72 T C 0.427 175.276 174.700 0.249 0.000 1.202 72 T CA -0.313 61.873 62.100 0.144 0.000 1.133 72 T CB 0.142 69.102 68.868 0.153 0.000 1.074 72 T HN 0.348 nan 8.240 nan 0.000 0.519 73 E N 3.025 123.316 120.200 0.151 0.000 2.479 73 E HA 0.063 4.430 4.350 0.028 0.000 0.193 73 E C 0.731 177.322 176.600 -0.016 0.000 1.049 73 E CA -0.144 56.348 56.400 0.152 0.000 0.870 73 E CB 0.009 29.779 29.700 0.117 0.000 0.944 73 E HN 0.494 nan 8.360 nan 0.000 0.492 74 M N -0.903 118.624 119.600 -0.121 0.000 2.763 74 M HA -0.243 4.253 4.480 0.028 0.000 0.178 74 M C 1.087 177.160 176.300 -0.378 0.000 0.620 74 M CA 1.316 56.426 55.300 -0.317 0.000 0.594 74 M CB -2.903 29.308 32.600 -0.649 0.000 2.167 74 M HN 0.462 nan 8.290 nan 0.000 0.512 75 G N 0.183 108.861 108.800 -0.203 0.000 2.187 75 G HA2 -0.259 3.717 3.960 0.028 0.000 0.261 75 G HA3 -0.259 3.717 3.960 0.028 0.000 0.261 75 G C 0.099 174.868 174.900 -0.218 0.000 1.000 75 G CA 1.090 46.087 45.100 -0.171 0.000 0.718 75 G HN 1.131 nan 8.290 nan 0.000 0.519 76 S N -1.284 114.256 115.700 -0.267 0.000 2.536 76 S HA 0.586 5.072 4.470 0.028 0.000 0.287 76 S C 1.154 175.754 174.600 -0.001 0.000 1.101 76 S CA 0.311 58.396 58.200 -0.191 0.000 0.950 76 S CB 1.358 64.271 63.200 -0.478 0.000 1.056 76 S HN 0.293 nan 8.310 nan 0.000 0.481 77 E N 2.907 123.128 120.200 0.036 0.000 2.153 77 E HA -0.110 4.256 4.350 0.028 0.000 0.194 77 E C 1.453 178.090 176.600 0.062 0.000 0.988 77 E CA 1.293 57.725 56.400 0.052 0.000 0.811 77 E CB -0.274 29.450 29.700 0.041 0.000 0.746 77 E HN 0.712 nan 8.360 nan 0.000 0.466 78 I N 0.107 120.733 120.570 0.094 0.000 2.315 78 I HA -0.268 3.919 4.170 0.028 0.000 0.251 78 I C 1.070 177.120 176.117 -0.113 0.000 1.125 78 I CA 1.259 62.557 61.300 -0.004 0.000 1.392 78 I CB -0.103 37.995 38.000 0.164 0.000 1.065 78 I HN 0.140 nan 8.210 nan 0.000 0.424 79 Y N 0.261 120.579 120.300 0.029 0.000 2.720 79 Y HA 0.282 4.849 4.550 0.028 0.000 0.277 79 Y C 0.947 176.924 175.900 0.130 0.000 1.144 79 Y CA -0.631 57.506 58.100 0.061 0.000 1.221 79 Y CB -0.166 38.313 38.460 0.032 0.000 1.163 79 Y HN -0.011 nan 8.280 nan 0.000 0.537 80 R N 0.547 121.152 120.500 0.176 0.000 2.484 80 R HA 0.227 4.583 4.340 0.028 0.000 0.293 80 R C 1.301 177.703 176.300 0.170 0.000 1.023 80 R CA 1.375 57.562 56.100 0.145 0.000 1.037 80 R CB -0.061 30.291 30.300 0.087 0.000 0.951 80 R HN 0.666 nan 8.270 nan 0.000 0.418 81 G N 4.158 113.055 108.800 0.162 0.000 2.184 81 G HA2 -0.300 3.677 3.960 0.028 0.000 0.264 81 G HA3 -0.300 3.677 3.960 0.028 0.000 0.264 81 G C 0.103 175.117 174.900 0.192 0.000 0.975 81 G CA 0.233 45.417 45.100 0.140 0.000 0.642 81 G HN 0.807 nan 8.290 nan 0.000 0.536 82 W N 1.557 122.907 121.300 0.083 0.000 2.347 82 W HA 0.484 5.160 4.660 0.027 0.000 0.333 82 W C 0.069 176.638 176.519 0.083 0.000 1.383 82 W CA 0.422 57.830 57.345 0.104 0.000 1.283 82 W CB 0.606 30.204 29.460 0.230 0.000 1.253 82 W HN 0.224 nan 8.180 nan 0.000 0.563 83 Q N 8.274 127.581 119.800 -0.822 0.000 2.401 83 Q HA 0.386 4.743 4.340 0.028 0.000 0.260 83 Q C -2.456 172.955 176.000 -0.982 0.000 1.034 83 Q CA -2.147 53.235 55.803 -0.703 0.000 0.737 83 Q CB 1.369 29.891 28.738 -0.361 0.000 1.227 83 Q HN 0.138 nan 8.270 nan 0.000 0.488 84 P HA 0.108 nan 4.420 nan 0.000 0.269 84 P C -0.127 177.011 177.300 -0.270 0.000 1.215 84 P CA -0.209 62.635 63.100 -0.426 0.000 0.780 84 P CB 0.947 32.567 31.700 -0.133 0.000 0.898 85 R N 1.850 122.249 120.500 -0.168 0.000 2.093 85 R HA 0.009 4.365 4.340 0.028 0.000 0.224 85 R C 0.449 176.712 176.300 -0.061 0.000 1.101 85 R CA 1.451 57.487 56.100 -0.105 0.000 0.979 85 R CB -0.453 29.812 30.300 -0.059 0.000 0.877 85 R HN 0.606 nan 8.270 nan 0.000 0.441 86 S N -0.794 114.885 115.700 -0.035 0.000 2.638 86 S HA 0.465 4.952 4.470 0.028 0.000 0.302 86 S C -1.035 173.562 174.600 -0.006 0.000 1.096 86 S CA -1.146 57.045 58.200 -0.015 0.000 0.953 86 S CB 1.864 65.064 63.200 0.001 0.000 1.107 86 S HN 0.073 nan 8.310 nan 0.000 0.503 87 D N 1.326 121.726 120.400 0.001 0.000 2.302 87 D HA 0.493 5.150 4.640 0.028 0.000 0.248 87 D C 0.396 176.707 176.300 0.019 0.000 1.094 87 D CA 0.072 54.078 54.000 0.010 0.000 0.897 87 D CB 1.543 42.349 40.800 0.010 0.000 1.200 87 D HN 0.833 nan 8.370 nan 0.000 0.429 88 A N 3.719 126.555 122.820 0.028 0.000 2.483 88 A HA 0.186 4.522 4.320 0.028 0.000 0.238 88 A C -1.351 176.249 177.584 0.027 0.000 1.070 88 A CA -0.777 51.280 52.037 0.034 0.000 0.770 88 A CB 0.133 19.158 19.000 0.042 0.000 1.008 88 A HN 0.337 nan 8.150 nan 0.000 0.497 89 P HA -0.200 nan 4.420 nan 0.000 0.217 89 P C 1.550 178.861 177.300 0.019 0.000 1.151 89 P CA 2.164 65.277 63.100 0.021 0.000 0.849 89 P CB -0.223 31.489 31.700 0.020 0.000 0.787 90 V N -3.792 116.136 119.914 0.022 0.000 2.515 90 V HA -0.154 3.982 4.120 0.028 0.000 0.250 90 V C 2.091 178.196 176.094 0.018 0.000 1.058 90 V CA 1.656 63.967 62.300 0.019 0.000 1.064 90 V CB -1.720 30.117 31.823 0.023 0.000 0.675 90 V HN -0.049 nan 8.190 nan 0.000 0.461 91 V N -0.203 119.724 119.914 0.023 0.000 2.427 91 V HA -0.164 3.972 4.120 0.028 0.000 0.248 91 V C 2.725 178.830 176.094 0.017 0.000 1.051 91 V CA 2.152 64.465 62.300 0.022 0.000 1.048 91 V CB -0.561 31.277 31.823 0.025 0.000 0.666 91 V HN 0.398 nan 8.190 nan 0.000 0.456 92 M N -1.098 118.512 119.600 0.016 0.000 2.229 92 M HA -0.086 4.410 4.480 0.028 0.000 0.264 92 M C 2.159 178.466 176.300 0.012 0.000 1.063 92 M CA 1.703 57.011 55.300 0.013 0.000 1.114 92 M CB -0.923 31.684 32.600 0.013 0.000 1.387 92 M HN 0.329 nan 8.290 nan 0.000 0.420 93 M N -0.448 119.159 119.600 0.011 0.000 2.159 93 M HA -0.205 4.292 4.480 0.028 0.000 0.263 93 M C 2.084 178.387 176.300 0.005 0.000 1.063 93 M CA 1.397 56.702 55.300 0.008 0.000 1.110 93 M CB -0.474 32.129 32.600 0.006 0.000 1.374 93 M HN 0.202 nan 8.290 nan 0.000 0.411 94 L N -0.230 120.996 121.223 0.005 0.000 2.044 94 L HA -0.174 4.183 4.340 0.028 0.000 0.205 94 L C 2.510 179.384 176.870 0.007 0.000 1.075 94 L CA 1.212 56.055 54.840 0.004 0.000 0.747 94 L CB -0.608 41.455 42.059 0.007 0.000 0.903 94 L HN 0.227 nan 8.230 nan 0.000 0.435 95 K N 0.151 120.557 120.400 0.010 0.000 2.057 95 K HA -0.162 4.174 4.320 0.028 0.000 0.207 95 K C 2.198 178.804 176.600 0.010 0.000 1.049 95 K CA 1.256 57.550 56.287 0.011 0.000 0.931 95 K CB -0.227 32.280 32.500 0.012 0.000 0.714 95 K HN 0.271 nan 8.250 nan 0.000 0.440 96 R N 0.411 120.917 120.500 0.009 0.000 2.152 96 R HA -0.065 4.292 4.340 0.028 0.000 0.232 96 R C 1.996 178.302 176.300 0.009 0.000 1.117 96 R CA 1.034 57.140 56.100 0.009 0.000 0.981 96 R CB -0.171 30.135 30.300 0.010 0.000 0.870 96 R HN 0.170 nan 8.270 nan 0.000 0.451 97 A N -0.220 122.605 122.820 0.008 0.000 2.251 97 A HA 0.237 4.573 4.320 0.028 0.000 0.209 97 A C 1.342 178.930 177.584 0.007 0.000 1.187 97 A CA 0.744 52.785 52.037 0.007 0.000 0.823 97 A CB 0.140 19.142 19.000 0.004 0.000 0.846 97 A HN 0.424 nan 8.150 nan 0.000 0.486 98 G N -2.067 106.738 108.800 0.007 0.000 2.159 98 G HA2 0.124 4.101 3.960 0.028 0.000 0.227 98 G HA3 0.124 4.101 3.960 0.028 0.000 0.227 98 G C 0.442 175.345 174.900 0.006 0.000 0.986 98 G CA 0.207 45.312 45.100 0.007 0.000 0.651 98 G HN 1.493 nan 8.290 nan 0.000 0.523 99 A N -0.186 122.638 122.820 0.006 0.000 2.366 99 A HA 0.704 5.041 4.320 0.028 0.000 0.249 99 A C 0.621 178.211 177.584 0.010 0.000 1.084 99 A CA 1.078 53.118 52.037 0.005 0.000 0.794 99 A CB 0.478 19.480 19.000 0.005 0.000 1.034 99 A HN 0.769 nan 8.150 nan 0.000 0.491 100 T N 2.814 117.373 114.554 0.007 0.000 2.756 100 T HA 0.371 4.737 4.350 0.028 0.000 0.290 100 T C -0.024 174.688 174.700 0.021 0.000 0.985 100 T CA -0.201 61.907 62.100 0.013 0.000 0.955 100 T CB 0.293 69.162 68.868 0.002 0.000 0.930 100 T HN 0.368 nan 8.240 nan 0.000 0.451 101 I N 4.775 125.366 120.570 0.035 0.000 2.311 101 I HA 0.171 4.357 4.170 0.028 0.000 0.297 101 I C 1.319 177.480 176.117 0.073 0.000 1.131 101 I CA -0.153 61.178 61.300 0.053 0.000 1.289 101 I CB -0.373 37.658 38.000 0.050 0.000 1.446 101 I HN 0.743 nan 8.210 nan 0.000 0.524 102 I N 4.356 124.971 120.570 0.074 0.000 2.928 102 I HA 0.128 4.314 4.170 0.028 0.000 0.266 102 I C 0.965 177.176 176.117 0.157 0.000 1.234 102 I CA 0.465 61.812 61.300 0.077 0.000 1.483 102 I CB 0.369 38.335 38.000 -0.056 0.000 1.097 102 I HN 0.716 nan 8.210 nan 0.000 0.455 103 G N 0.161 109.099 108.800 0.230 0.000 2.320 103 G HA2 0.152 4.129 3.960 0.028 0.000 0.297 103 G HA3 0.152 4.129 3.960 0.028 0.000 0.297 103 G C -1.796 173.305 174.900 0.336 0.000 1.344 103 G CA -0.860 44.435 45.100 0.325 0.000 0.851 103 G HN -0.177 nan 8.290 nan 0.000 0.567 104 K N 1.480 122.059 120.400 0.298 0.000 2.213 104 K HA 0.597 4.934 4.320 0.028 0.000 0.270 104 K C 0.399 177.004 176.600 0.009 0.000 1.002 104 K CA -0.478 55.885 56.287 0.127 0.000 0.868 104 K CB 1.321 33.878 32.500 0.094 0.000 1.093 104 K HN 0.874 nan 8.250 nan 0.000 0.454 105 T N -1.379 113.048 114.554 -0.211 0.000 2.913 105 T HA 0.230 4.597 4.350 0.028 0.000 0.287 105 T C 0.596 175.171 174.700 -0.208 0.000 1.008 105 T CA -0.768 61.079 62.100 -0.421 0.000 1.067 105 T CB 0.622 69.161 68.868 -0.549 0.000 0.996 105 T HN 0.560 nan 8.240 nan 0.000 0.513 106 T N -0.072 114.369 114.554 -0.187 0.000 2.932 106 T HA 0.383 4.750 4.350 0.028 0.000 0.312 106 T C 0.174 174.818 174.700 -0.093 0.000 1.071 106 T CA -0.511 61.530 62.100 -0.098 0.000 1.128 106 T CB 0.581 69.411 68.868 -0.063 0.000 0.984 106 T HN 0.934 nan 8.240 nan 0.000 0.549 107 T N 1.566 116.082 114.554 -0.063 0.000 2.909 107 T HA 0.574 4.941 4.350 0.028 0.000 0.299 107 T C 0.167 174.842 174.700 -0.041 0.000 1.073 107 T CA -0.429 61.642 62.100 -0.048 0.000 0.999 107 T CB 1.305 70.147 68.868 -0.043 0.000 1.098 107 T HN 1.117 nan 8.240 nan 0.000 0.477 108 T N 1.931 116.475 114.554 -0.017 0.000 2.855 108 T HA 0.513 4.880 4.350 0.028 0.000 0.314 108 T C 0.798 175.483 174.700 -0.025 0.000 1.077 108 T CA -0.354 61.743 62.100 -0.005 0.000 1.095 108 T CB 0.178 69.061 68.868 0.025 0.000 0.987 108 T HN 0.995 nan 8.240 nan 0.000 0.546 109 A N 2.035 124.838 122.820 -0.029 0.000 2.553 109 A HA 0.377 4.714 4.320 0.028 0.000 0.258 109 A C 0.574 178.177 177.584 0.032 0.000 1.069 109 A CA -0.394 51.573 52.037 -0.118 0.000 0.767 109 A CB -1.556 17.435 19.000 -0.014 0.000 0.997 109 A HN 1.079 nan 8.150 nan 0.000 0.512 110 F N 0.344 120.332 119.950 0.064 0.000 3.084 110 F HA -0.273 4.270 4.527 0.027 0.000 0.286 110 F C 1.353 177.260 175.800 0.177 0.000 0.855 110 F CA 1.300 59.357 58.000 0.095 0.000 1.091 110 F CB -1.963 37.098 39.000 0.101 0.000 1.177 110 F HN 1.855 nan 8.300 nan 0.000 0.542 111 A N -0.926 122.004 122.820 0.183 0.000 2.869 111 A HA -0.128 4.209 4.320 0.028 0.000 0.280 111 A C 0.954 178.575 177.584 0.062 0.000 1.458 111 A CA 1.176 53.281 52.037 0.113 0.000 0.776 111 A CB -1.678 17.391 19.000 0.116 0.000 1.028 111 A HN 0.896 nan 8.150 nan 0.000 0.547 112 S N -1.511 114.269 115.700 0.133 0.000 2.561 112 S HA 0.648 5.134 4.470 0.028 0.000 0.282 112 S C 1.425 176.054 174.600 0.048 0.000 1.123 112 S CA -0.279 57.983 58.200 0.103 0.000 1.011 112 S CB 0.397 63.741 63.200 0.240 0.000 1.244 112 S HN 0.481 nan 8.310 nan 0.000 0.503 113 R N 1.210 121.745 120.500 0.058 0.000 2.300 113 R HA 0.253 4.610 4.340 0.028 0.000 0.199 113 R C -0.507 175.823 176.300 0.051 0.000 0.920 113 R CA 0.140 56.267 56.100 0.045 0.000 1.046 113 R CB -0.777 29.548 30.300 0.042 0.000 0.984 113 R HN 0.552 nan 8.270 nan 0.000 0.493 114 D N 3.388 123.824 120.400 0.060 0.000 2.346 114 D HA 0.102 4.759 4.640 0.028 0.000 0.260 114 D C -2.192 174.130 176.300 0.035 0.000 1.252 114 D CA -1.147 52.883 54.000 0.049 0.000 0.895 114 D CB 1.022 41.856 40.800 0.057 0.000 1.097 114 D HN -0.086 nan 8.370 nan 0.000 0.489 115 P HA -0.065 nan 4.420 nan 0.000 0.265 115 P C 0.424 177.732 177.300 0.013 0.000 1.187 115 P CA 0.132 63.247 63.100 0.025 0.000 0.766 115 P CB 0.589 32.303 31.700 0.022 0.000 0.820 116 T N -0.779 113.781 114.554 0.010 0.000 2.867 116 T HA 0.534 4.901 4.350 0.028 0.000 0.286 116 T C 1.102 175.800 174.700 -0.003 0.000 1.022 116 T CA -0.094 62.005 62.100 -0.001 0.000 0.933 116 T CB 0.610 69.475 68.868 -0.004 0.000 1.280 116 T HN 0.227 nan 8.240 nan 0.000 0.566 117 A N -0.103 122.709 122.820 -0.012 0.000 2.218 117 A HA 0.318 4.655 4.320 0.028 0.000 0.209 117 A C 1.242 178.841 177.584 0.024 0.000 1.168 117 A CA -0.145 51.871 52.037 -0.035 0.000 0.804 117 A CB -0.975 17.956 19.000 -0.114 0.000 0.834 117 A HN 0.836 nan 8.150 nan 0.000 0.482 118 T N 1.315 115.900 114.554 0.052 0.000 2.946 118 T HA 0.376 4.743 4.350 0.028 0.000 0.311 118 T C -0.082 174.668 174.700 0.083 0.000 1.063 118 T CA 0.688 62.838 62.100 0.084 0.000 1.139 118 T CB 0.302 69.185 68.868 0.026 0.000 0.994 118 T HN 0.250 nan 8.240 nan 0.000 0.547 119 L N 2.573 123.857 121.223 0.100 0.000 2.319 119 L HA 0.479 4.835 4.340 0.028 0.000 0.267 119 L C 0.639 177.546 176.870 0.061 0.000 1.011 119 L CA -1.252 53.639 54.840 0.084 0.000 0.818 119 L CB 1.218 43.340 42.059 0.104 0.000 1.316 119 L HN 0.510 nan 8.230 nan 0.000 0.432 120 N N 1.878 120.626 118.700 0.080 0.000 2.475 120 N HA 0.089 4.846 4.740 0.028 0.000 0.267 120 N C -1.968 173.572 175.510 0.050 0.000 1.169 120 N CA -1.232 51.873 53.050 0.091 0.000 0.947 120 N CB 1.709 40.273 38.487 0.128 0.000 1.061 120 N HN 0.296 nan 8.380 nan 0.000 0.466 121 P HA -0.108 nan 4.420 nan 0.000 0.219 121 P C 0.692 177.860 177.300 -0.220 0.000 1.146 121 P CA 1.282 64.296 63.100 -0.143 0.000 0.808 121 P CB 0.133 31.694 31.700 -0.233 0.000 0.779 122 H N -2.774 116.292 119.070 -0.005 0.000 2.512 122 H HA 0.145 4.718 4.556 0.028 0.000 0.279 122 H C 0.545 175.860 175.328 -0.022 0.000 0.999 122 H CA 0.867 56.903 56.048 -0.020 0.000 1.283 122 H CB 0.177 29.918 29.762 -0.035 0.000 1.421 122 H HN 0.133 nan 8.280 nan 0.000 0.554 123 N N 0.039 118.797 118.700 0.096 0.000 2.812 123 N HA -0.025 4.732 4.740 0.028 0.000 0.262 123 N C 0.172 175.760 175.510 0.131 0.000 1.241 123 N CA 0.017 53.126 53.050 0.098 0.000 0.854 123 N CB 1.013 39.548 38.487 0.080 0.000 1.506 123 N HN -0.168 nan 8.380 nan 0.000 0.576 124 T N 0.737 115.341 114.554 0.084 0.000 2.896 124 T HA -0.098 4.269 4.350 0.028 0.000 0.270 124 T C 1.466 176.211 174.700 0.076 0.000 1.104 124 T CA 1.766 63.909 62.100 0.072 0.000 1.115 124 T CB -0.026 68.871 68.868 0.049 0.000 0.843 124 T HN 0.599 nan 8.240 nan 0.000 0.523 125 G N -0.213 108.645 108.800 0.097 0.000 3.042 125 G HA2 0.078 4.055 3.960 0.028 0.000 0.212 125 G HA3 0.078 4.055 3.960 0.028 0.000 0.212 125 G C 0.260 175.079 174.900 -0.135 0.000 1.166 125 G CA -0.211 44.891 45.100 0.003 0.000 0.767 125 G HN 0.468 nan 8.290 nan 0.000 0.546 126 H N -0.467 118.598 119.070 -0.009 0.000 2.731 126 H HA 0.398 4.971 4.556 0.028 0.000 0.368 126 H C -0.550 174.763 175.328 -0.025 0.000 1.168 126 H CA -0.593 55.435 56.048 -0.034 0.000 1.181 126 H CB 2.077 31.804 29.762 -0.059 0.000 1.743 126 H HN 0.104 nan 8.280 nan 0.000 0.547 127 S N 1.872 117.607 115.700 0.057 0.000 2.576 127 S HA 0.076 4.563 4.470 0.028 0.000 0.276 127 S C -1.613 173.035 174.600 0.081 0.000 1.339 127 S CA -1.127 57.103 58.200 0.050 0.000 1.039 127 S CB 0.642 63.863 63.200 0.035 0.000 0.902 127 S HN 0.537 nan 8.310 nan 0.000 0.516 128 P HA 0.272 nan 4.420 nan 0.000 0.261 128 P C 0.725 178.194 177.300 0.281 0.000 1.268 128 P CA 0.523 63.720 63.100 0.162 0.000 0.833 128 P CB -0.419 31.330 31.700 0.081 0.000 1.231 129 G N -0.818 108.190 108.800 0.347 0.000 2.685 129 G HA2 0.230 4.207 3.960 0.028 0.000 0.387 129 G HA3 0.230 4.207 3.960 0.028 0.000 0.387 129 G C -0.437 174.563 174.900 0.166 0.000 1.324 129 G CA -0.660 44.683 45.100 0.404 0.000 0.878 129 G HN 0.562 nan 8.290 nan 0.000 0.527 130 G N -2.398 106.465 108.800 0.105 0.000 2.645 130 G HA2 0.766 4.743 3.960 0.028 0.000 0.292 130 G HA3 0.766 4.743 3.960 0.028 0.000 0.292 130 G C 0.832 175.757 174.900 0.042 0.000 1.415 130 G CA 0.863 45.999 45.100 0.059 0.000 0.785 130 G HN 2.084 nan 8.290 nan 0.000 0.483 131 S N -1.237 114.482 115.700 0.032 0.000 2.527 131 S HA 0.064 4.551 4.470 0.028 0.000 0.222 131 S C 1.245 175.857 174.600 0.018 0.000 0.985 131 S CA 0.906 59.121 58.200 0.024 0.000 0.921 131 S CB 0.158 63.366 63.200 0.012 0.000 0.772 131 S HN 0.402 nan 8.310 nan 0.000 0.529 132 S N 2.623 118.347 115.700 0.041 0.000 3.456 132 S HA 0.262 4.749 4.470 0.028 0.000 0.229 132 S C 1.185 175.713 174.600 -0.119 0.000 1.416 132 S CA -0.235 57.962 58.200 -0.005 0.000 1.197 132 S CB -0.403 62.880 63.200 0.139 0.000 1.201 132 S HN 0.517 nan 8.310 nan 0.000 0.479 133 S N 2.373 118.026 115.700 -0.077 0.000 2.359 133 S HA -0.159 4.327 4.470 0.028 0.000 0.222 133 S C 2.339 176.839 174.600 -0.167 0.000 1.038 133 S CA 1.610 59.761 58.200 -0.081 0.000 1.051 133 S CB -0.778 62.402 63.200 -0.032 0.000 0.944 133 S HN 0.740 nan 8.310 nan 0.000 0.433 134 G N 0.817 109.497 108.800 -0.201 0.000 2.422 134 G HA2 -0.150 3.826 3.960 0.028 0.000 0.218 134 G HA3 -0.150 3.826 3.960 0.028 0.000 0.218 134 G C 1.570 176.218 174.900 -0.422 0.000 1.146 134 G CA 1.103 46.028 45.100 -0.292 0.000 0.769 134 G HN 0.513 nan 8.290 nan 0.000 0.547 135 S N 0.938 116.350 115.700 -0.480 0.000 2.356 135 S HA 0.007 4.493 4.470 0.028 0.000 0.223 135 S C 2.798 176.905 174.600 -0.822 0.000 1.032 135 S CA 1.194 59.012 58.200 -0.637 0.000 1.005 135 S CB -0.351 62.435 63.200 -0.690 0.000 0.867 135 S HN 0.573 nan 8.310 nan 0.000 0.449 136 A N 1.546 123.798 122.820 -0.947 0.000 1.873 136 A HA 0.159 4.496 4.320 0.028 0.000 0.215 136 A C 2.355 179.792 177.584 -0.245 0.000 1.186 136 A CA 1.665 53.324 52.037 -0.629 0.000 0.616 136 A CB -1.114 17.695 19.000 -0.317 0.000 0.823 136 A HN 0.504 nan 8.150 nan 0.000 0.442 137 A N -0.106 122.592 122.820 -0.202 0.000 1.902 137 A HA 0.165 4.502 4.320 0.028 0.000 0.217 137 A C 2.511 180.027 177.584 -0.113 0.000 1.181 137 A CA 2.121 54.094 52.037 -0.106 0.000 0.623 137 A CB -1.039 17.911 19.000 -0.083 0.000 0.818 137 A HN 1.049 nan 8.150 nan 0.000 0.443 138 A N -0.655 122.062 122.820 -0.173 0.000 1.902 138 A HA 0.001 4.338 4.320 0.028 0.000 0.217 138 A C 2.230 179.775 177.584 -0.064 0.000 1.181 138 A CA 1.831 53.805 52.037 -0.104 0.000 0.623 138 A CB -0.872 18.011 19.000 -0.194 0.000 0.818 138 A HN 0.388 nan 8.150 nan 0.000 0.443 139 V N -0.239 119.618 119.914 -0.095 0.000 2.358 139 V HA -0.126 4.011 4.120 0.028 0.000 0.246 139 V C 2.775 178.862 176.094 -0.010 0.000 1.047 139 V CA 1.829 64.110 62.300 -0.031 0.000 1.035 139 V CB -1.284 30.543 31.823 0.006 0.000 0.658 139 V HN 0.609 nan 8.190 nan 0.000 0.452 140 G N -0.454 108.340 108.800 -0.011 0.000 2.443 140 G HA2 -0.117 3.860 3.960 0.028 0.000 0.219 140 G HA3 -0.117 3.860 3.960 0.028 0.000 0.219 140 G C 1.509 176.362 174.900 -0.078 0.000 1.131 140 G CA 0.842 45.951 45.100 0.015 0.000 0.775 140 G HN 0.610 nan 8.290 nan 0.000 0.547 141 A N -0.331 122.441 122.820 -0.081 0.000 2.251 141 A HA 0.472 4.809 4.320 0.028 0.000 0.209 141 A C 1.963 179.507 177.584 -0.067 0.000 1.187 141 A CA 1.231 53.209 52.037 -0.097 0.000 0.823 141 A CB -0.394 18.562 19.000 -0.074 0.000 0.846 141 A HN 1.540 nan 8.150 nan 0.000 0.486 142 G N -1.142 107.631 108.800 -0.044 0.000 2.147 142 G HA2 -0.314 3.663 3.960 0.028 0.000 0.244 142 G HA3 -0.314 3.663 3.960 0.028 0.000 0.244 142 G C 0.728 175.612 174.900 -0.026 0.000 1.005 142 G CA 0.662 45.743 45.100 -0.032 0.000 0.713 142 G HN 0.382 nan 8.290 nan 0.000 0.515 143 M N -0.552 119.040 119.600 -0.014 0.000 2.287 143 M HA 0.302 4.799 4.480 0.028 0.000 0.266 143 M C 1.417 177.710 176.300 -0.012 0.000 1.079 143 M CA 1.524 56.820 55.300 -0.008 0.000 1.146 143 M CB 0.080 32.715 32.600 0.057 0.000 1.374 143 M HN 0.573 nan 8.290 nan 0.000 0.435 144 I N -3.668 116.908 120.570 0.010 0.000 2.802 144 I HA 0.374 4.561 4.170 0.028 0.000 0.298 144 I C -2.429 173.688 176.117 0.000 0.000 1.176 144 I CA -2.122 59.181 61.300 0.005 0.000 1.025 144 I CB 2.019 40.050 38.000 0.052 0.000 1.243 144 I HN -0.217 nan 8.210 nan 0.000 0.424 145 P HA 0.144 nan 4.420 nan 0.000 0.240 145 P C -0.208 177.093 177.300 0.002 0.000 1.190 145 P CA 0.538 63.633 63.100 -0.009 0.000 0.781 145 P CB 0.780 32.469 31.700 -0.019 0.000 0.931 146 L N -0.776 120.455 121.223 0.014 0.000 2.556 146 L HA 0.746 5.102 4.340 0.028 0.000 0.257 146 L C -1.971 174.926 176.870 0.045 0.000 0.955 146 L CA -0.899 53.960 54.840 0.031 0.000 0.850 146 L CB 2.175 44.240 42.059 0.011 0.000 1.398 146 L HN -0.089 nan 8.230 nan 0.000 0.412 147 A N 3.998 126.872 122.820 0.090 0.000 2.574 147 A HA 0.775 5.112 4.320 0.028 0.000 0.297 147 A C -1.992 175.708 177.584 0.194 0.000 1.062 147 A CA -0.531 51.556 52.037 0.084 0.000 0.686 147 A CB 1.347 20.329 19.000 -0.030 0.000 1.285 147 A HN 0.644 nan 8.150 nan 0.000 0.403 148 L N 1.540 122.840 121.223 0.128 0.000 2.322 148 L HA 0.786 5.143 4.340 0.028 0.000 0.279 148 L C 0.822 177.814 176.870 0.203 0.000 1.036 148 L CA -0.301 54.631 54.840 0.154 0.000 0.807 148 L CB 1.870 43.976 42.059 0.078 0.000 1.226 148 L HN 0.974 nan 8.230 nan 0.000 0.433 149 G N 0.435 109.397 108.800 0.270 0.000 2.870 149 G HA2 0.735 4.712 3.960 0.028 0.000 0.299 149 G HA3 0.735 4.712 3.960 0.028 0.000 0.299 149 G C -1.187 173.817 174.900 0.172 0.000 1.324 149 G CA -0.216 45.059 45.100 0.292 0.000 0.808 149 G HN 0.550 nan 8.290 nan 0.000 0.535 150 T N -2.819 111.829 114.554 0.156 0.000 2.900 150 T HA 0.702 5.069 4.350 0.028 0.000 0.303 150 T C -1.075 173.685 174.700 0.100 0.000 1.142 150 T CA -0.650 61.517 62.100 0.113 0.000 1.007 150 T CB 2.225 71.158 68.868 0.108 0.000 1.156 150 T HN 0.765 nan 8.240 nan 0.000 0.490 151 Q N 0.413 120.269 119.800 0.094 0.000 2.285 151 Q HA 0.599 4.955 4.340 0.028 0.000 0.269 151 Q C -0.619 175.439 176.000 0.096 0.000 1.030 151 Q CA -0.679 55.172 55.803 0.080 0.000 0.788 151 Q CB 2.057 30.838 28.738 0.073 0.000 1.266 151 Q HN 0.846 nan 8.270 nan 0.000 0.438 152 T N 1.480 116.069 114.554 0.058 0.000 3.028 152 T HA 0.251 4.618 4.350 0.028 0.000 0.250 152 T C 0.711 175.491 174.700 0.133 0.000 0.979 152 T CA 0.667 62.806 62.100 0.065 0.000 1.004 152 T CB 0.546 69.391 68.868 -0.038 0.000 1.120 152 T HN 0.661 nan 8.240 nan 0.000 0.482 153 G N 0.652 109.478 108.800 0.042 0.000 2.710 153 G HA2 0.487 4.464 3.960 0.028 0.000 0.215 153 G HA3 0.487 4.464 3.960 0.028 0.000 0.215 153 G C 0.818 175.697 174.900 -0.035 0.000 1.345 153 G CA 0.499 45.578 45.100 -0.035 0.000 0.812 153 G HN 0.536 nan 8.290 nan 0.000 0.606 154 G N -0.082 108.711 108.800 -0.013 0.000 5.432 154 G HA2 0.327 4.304 3.960 0.028 0.000 0.221 154 G HA3 0.327 4.304 3.960 0.028 0.000 0.221 154 G C 0.522 175.432 174.900 0.016 0.000 0.809 154 G CA 0.608 45.719 45.100 0.018 0.000 0.700 154 G HN 0.234 nan 8.290 nan 0.000 0.367 155 S N 0.000 115.717 115.700 0.027 0.000 2.660 155 S HA 0.059 4.546 4.470 0.028 0.000 0.228 155 S C 1.852 176.532 174.600 0.133 0.000 0.966 155 S CA 0.472 58.707 58.200 0.059 0.000 0.940 155 S CB 0.428 63.656 63.200 0.046 0.000 0.773 155 S HN 0.274 nan 8.310 nan 0.000 0.535 156 V N 0.606 120.568 119.914 0.080 0.000 2.840 156 V HA 0.096 4.233 4.120 0.028 0.000 0.234 156 V C 1.931 177.998 176.094 -0.045 0.000 1.159 156 V CA 0.308 62.617 62.300 0.015 0.000 1.194 156 V CB -0.185 31.549 31.823 -0.149 0.000 0.971 156 V HN 0.336 nan 8.190 nan 0.000 0.494 157 I N 0.738 121.281 120.570 -0.045 0.000 2.179 157 I HA -0.188 3.999 4.170 0.028 0.000 0.242 157 I C 2.547 178.640 176.117 -0.039 0.000 1.088 157 I CA 1.770 63.045 61.300 -0.040 0.000 1.357 157 I CB -1.168 36.831 38.000 -0.001 0.000 1.051 157 I HN 0.320 nan 8.210 nan 0.000 0.409 158 R N 1.419 121.876 120.500 -0.072 0.000 2.080 158 R HA -0.133 4.224 4.340 0.028 0.000 0.236 158 R C -0.447 175.647 176.300 -0.344 0.000 1.137 158 R CA 2.062 58.005 56.100 -0.261 0.000 0.943 158 R CB -1.156 28.978 30.300 -0.278 0.000 0.846 158 R HN 0.235 nan 8.270 nan 0.000 0.431 159 P HA -0.088 nan 4.420 nan 0.000 0.220 159 P C 0.778 178.183 177.300 0.175 0.000 1.148 159 P CA 1.768 64.902 63.100 0.056 0.000 0.803 159 P CB -0.010 31.764 31.700 0.123 0.000 0.782 160 A N 0.833 123.805 122.820 0.254 0.000 1.902 160 A HA -0.042 4.295 4.320 0.028 0.000 0.217 160 A C 2.523 180.190 177.584 0.138 0.000 1.181 160 A CA 2.129 54.329 52.037 0.271 0.000 0.623 160 A CB -1.527 17.571 19.000 0.164 0.000 0.818 160 A HN 0.225 nan 8.150 nan 0.000 0.443 161 A N -1.231 121.625 122.820 0.060 0.000 1.877 161 A HA -0.131 4.205 4.320 0.028 0.000 0.216 161 A C 2.148 179.827 177.584 0.157 0.000 1.186 161 A CA 1.449 53.521 52.037 0.058 0.000 0.620 161 A CB -0.964 18.039 19.000 0.005 0.000 0.822 161 A HN 0.672 nan 8.150 nan 0.000 0.443 162 Y N -1.038 119.289 120.300 0.044 0.000 2.207 162 Y HA -0.297 4.271 4.550 0.029 0.000 0.287 162 Y C 2.411 178.324 175.900 0.021 0.000 1.156 162 Y CA 0.840 58.957 58.100 0.027 0.000 1.182 162 Y CB -0.220 38.275 38.460 0.058 0.000 0.979 162 Y HN 0.379 nan 8.280 nan 0.000 0.521 163 C N -0.402 119.044 119.300 0.243 0.000 2.697 163 C HA 0.296 4.773 4.460 0.028 0.000 0.267 163 C C 1.663 176.792 174.990 0.231 0.000 1.278 163 C CA 0.591 59.759 59.018 0.249 0.000 1.708 163 C CB -0.727 27.129 27.740 0.193 0.000 1.860 163 C HN 0.804 nan 8.230 nan 0.000 0.589 164 G N 2.343 111.188 108.800 0.075 0.000 2.221 164 G HA2 -0.212 3.764 3.960 0.028 0.000 0.265 164 G HA3 -0.212 3.764 3.960 0.028 0.000 0.265 164 G C 0.130 175.089 174.900 0.098 0.000 1.041 164 G CA 0.768 45.883 45.100 0.024 0.000 0.807 164 G HN 0.688 nan 8.290 nan 0.000 0.502 165 T N -2.681 111.946 114.554 0.121 0.000 2.950 165 T HA 0.875 5.242 4.350 0.028 0.000 0.288 165 T C 0.491 175.237 174.700 0.077 0.000 1.035 165 T CA 0.349 62.517 62.100 0.114 0.000 1.028 165 T CB 2.231 71.204 68.868 0.174 0.000 1.109 165 T HN 1.716 nan 8.240 nan 0.000 0.514 166 A N 0.947 123.789 122.820 0.037 0.000 2.351 166 A HA 0.828 5.165 4.320 0.028 0.000 0.257 166 A C 0.392 177.954 177.584 -0.037 0.000 1.087 166 A CA -0.206 51.821 52.037 -0.016 0.000 0.798 166 A CB -0.314 18.654 19.000 -0.054 0.000 1.033 166 A HN 1.888 nan 8.150 nan 0.000 0.488 167 A N 0.512 123.264 122.820 -0.113 0.000 2.597 167 A HA 0.658 4.995 4.320 0.028 0.000 0.292 167 A C -1.165 176.282 177.584 -0.228 0.000 1.057 167 A CA -0.193 51.689 52.037 -0.259 0.000 0.674 167 A CB 0.651 19.370 19.000 -0.467 0.000 1.278 167 A HN 1.701 nan 8.150 nan 0.000 0.416 168 I N 0.440 120.848 120.570 -0.269 0.000 2.656 168 I HA 0.544 4.730 4.170 0.028 0.000 0.292 168 I C -0.875 175.143 176.117 -0.165 0.000 1.144 168 I CA -0.555 60.641 61.300 -0.173 0.000 1.038 168 I CB 1.863 39.792 38.000 -0.118 0.000 1.244 168 I HN 0.670 nan 8.210 nan 0.000 0.420 169 K N 8.810 129.157 120.400 -0.089 0.000 2.357 169 K HA 0.512 4.849 4.320 0.028 0.000 0.251 169 K C -2.624 173.986 176.600 0.017 0.000 1.069 169 K CA -1.752 54.518 56.287 -0.028 0.000 0.994 169 K CB 1.016 33.529 32.500 0.022 0.000 1.411 169 K HN 0.282 nan 8.250 nan 0.000 0.450 170 P HA -0.054 nan 4.420 nan 0.000 0.272 170 P C -0.573 176.759 177.300 0.053 0.000 1.243 170 P CA -0.104 63.010 63.100 0.023 0.000 0.803 170 P CB 0.486 32.194 31.700 0.012 0.000 0.974 171 S N -0.019 115.669 115.700 -0.020 0.000 2.558 171 S HA 0.019 4.505 4.470 0.028 0.000 0.288 171 S C 0.160 174.845 174.600 0.143 0.000 1.318 171 S CA -0.157 57.992 58.200 -0.085 0.000 1.056 171 S CB -0.521 62.312 63.200 -0.612 0.000 0.853 171 S HN 0.283 nan 8.310 nan 0.000 0.505 172 F N 3.672 123.764 119.950 0.238 0.000 2.623 172 F HA -0.002 4.541 4.527 0.026 0.000 0.386 172 F C 1.521 177.470 175.800 0.249 0.000 1.068 172 F CA 0.333 58.501 58.000 0.280 0.000 1.265 172 F CB -0.211 39.003 39.000 0.358 0.000 1.026 172 F HN 0.772 nan 8.300 nan 0.000 0.568 173 R N 2.568 122.814 120.500 -0.423 0.000 3.994 173 R HA -0.314 4.043 4.340 0.028 0.000 0.403 173 R C 1.503 177.736 176.300 -0.112 0.000 1.126 173 R CA 1.242 57.107 56.100 -0.391 0.000 1.143 173 R CB -2.010 27.993 30.300 -0.494 0.000 1.695 173 R HN 0.815 nan 8.270 nan 0.000 0.555 174 M N 0.636 120.215 119.600 -0.036 0.000 2.132 174 M HA -0.027 4.470 4.480 0.028 0.000 0.263 174 M C 0.407 176.707 176.300 0.001 0.000 1.065 174 M CA 1.662 56.959 55.300 -0.006 0.000 1.122 174 M CB 0.310 32.915 32.600 0.008 0.000 1.365 174 M HN 0.155 nan 8.290 nan 0.000 0.411 175 L N 2.373 123.594 121.223 -0.004 0.000 2.289 175 L HA 0.364 4.721 4.340 0.028 0.000 0.285 175 L C -2.004 174.861 176.870 -0.008 0.000 1.049 175 L CA -2.216 52.624 54.840 0.000 0.000 0.804 175 L CB 0.801 42.862 42.059 0.003 0.000 1.195 175 L HN 0.102 nan 8.230 nan 0.000 0.428 176 P HA 0.035 nan 4.420 nan 0.000 0.268 176 P C 0.262 177.573 177.300 0.018 0.000 1.205 176 P CA -0.206 62.894 63.100 -0.001 0.000 0.771 176 P CB 0.873 32.577 31.700 0.007 0.000 0.858 177 T N -1.744 112.825 114.554 0.024 0.000 3.122 177 T HA 0.135 4.502 4.350 0.028 0.000 0.250 177 T C 0.708 175.445 174.700 0.062 0.000 1.067 177 T CA -0.305 61.829 62.100 0.057 0.000 0.966 177 T CB -0.441 68.480 68.868 0.088 0.000 1.002 177 T HN 0.093 nan 8.240 nan 0.000 0.542 178 V N 2.085 122.026 119.914 0.044 0.000 2.599 178 V HA 0.440 4.577 4.120 0.028 0.000 0.300 178 V C 1.705 177.830 176.094 0.052 0.000 1.034 178 V CA 1.081 63.407 62.300 0.044 0.000 1.115 178 V CB -0.096 31.745 31.823 0.030 0.000 0.934 178 V HN 0.829 nan 8.190 nan 0.000 0.485 179 G N 3.622 112.458 108.800 0.061 0.000 2.148 179 G HA2 -0.190 3.786 3.960 0.028 0.000 0.254 179 G HA3 -0.190 3.786 3.960 0.028 0.000 0.254 179 G C -0.090 174.857 174.900 0.078 0.000 0.981 179 G CA 0.055 45.197 45.100 0.071 0.000 0.670 179 G HN 0.864 nan 8.290 nan 0.000 0.528 180 V N 0.495 120.458 119.914 0.081 0.000 2.378 180 V HA 0.500 4.636 4.120 0.028 0.000 0.288 180 V C 0.630 176.786 176.094 0.103 0.000 1.016 180 V CA -1.226 61.127 62.300 0.089 0.000 0.840 180 V CB 1.659 33.538 31.823 0.093 0.000 0.994 180 V HN 0.363 nan 8.190 nan 0.000 0.431 181 K N 3.761 124.218 120.400 0.094 0.000 2.440 181 K HA -0.012 4.325 4.320 0.028 0.000 0.275 181 K C -0.209 176.483 176.600 0.154 0.000 1.082 181 K CA 0.389 56.737 56.287 0.102 0.000 1.135 181 K CB -0.309 32.237 32.500 0.078 0.000 0.864 181 K HN 0.821 nan 8.250 nan 0.000 0.479 182 C N 5.833 125.228 119.300 0.159 0.000 2.536 182 C HA 0.333 4.809 4.460 0.028 0.000 0.396 182 C C 0.908 176.024 174.990 0.210 0.000 1.279 182 C CA -0.528 58.617 59.018 0.212 0.000 2.148 182 C CB -0.450 27.436 27.740 0.243 0.000 2.584 182 C HN 0.958 nan 8.230 nan 0.000 0.579 183 Y N 2.663 123.031 120.300 0.114 0.000 2.678 183 Y HA 0.325 4.892 4.550 0.028 0.000 0.274 183 Y C 1.164 177.055 175.900 -0.015 0.000 1.114 183 Y CA 0.966 59.094 58.100 0.047 0.000 1.274 183 Y CB 0.079 38.565 38.460 0.043 0.000 1.438 183 Y HN 0.641 nan 8.280 nan 0.000 0.493 184 S N 0.224 116.065 115.700 0.234 0.000 2.737 184 S HA 0.164 4.651 4.470 0.028 0.000 0.269 184 S C -0.186 174.436 174.600 0.037 0.000 1.150 184 S CA -0.551 57.622 58.200 -0.046 0.000 1.077 184 S CB -0.571 62.596 63.200 -0.054 0.000 1.075 184 S HN 0.434 nan 8.310 nan 0.000 0.476 185 W N 4.061 125.461 121.300 0.167 0.000 2.421 185 W HA 0.141 4.818 4.660 0.027 0.000 0.270 185 W C 1.419 178.123 176.519 0.307 0.000 1.233 185 W CA 0.918 58.387 57.345 0.207 0.000 1.226 185 W CB -0.643 28.911 29.460 0.158 0.000 1.121 185 W HN 0.681 nan 8.180 nan 0.000 0.579 186 A N 0.239 123.035 122.820 -0.040 0.000 2.169 186 A HA 0.213 4.549 4.320 0.028 0.000 0.212 186 A C 1.865 179.361 177.584 -0.147 0.000 1.153 186 A CA 1.066 53.123 52.037 0.033 0.000 0.756 186 A CB -0.339 18.569 19.000 -0.153 0.000 0.813 186 A HN 0.483 nan 8.150 nan 0.000 0.471 187 L N -1.761 119.453 121.223 -0.015 0.000 2.713 187 L HA 0.168 4.524 4.340 0.028 0.000 0.223 187 L C -0.441 176.562 176.870 0.222 0.000 1.040 187 L CA -0.394 54.418 54.840 -0.047 0.000 0.894 187 L CB -0.225 41.791 42.059 -0.072 0.000 1.361 187 L HN -0.010 nan 8.230 nan 0.000 0.490 188 D N 2.415 122.981 120.400 0.276 0.000 2.662 188 D HA 0.064 4.721 4.640 0.028 0.000 0.233 188 D C -0.164 176.348 176.300 0.353 0.000 1.129 188 D CA 1.065 55.234 54.000 0.281 0.000 0.851 188 D CB 0.542 41.501 40.800 0.265 0.000 1.152 188 D HN 0.057 nan 8.370 nan 0.000 0.507 189 T N 1.363 116.073 114.554 0.260 0.000 2.971 189 T HA 0.312 4.679 4.350 0.028 0.000 0.304 189 T C -0.000 174.784 174.700 0.140 0.000 1.038 189 T CA -0.739 61.503 62.100 0.236 0.000 1.007 189 T CB 1.616 70.663 68.868 0.297 0.000 1.055 189 T HN -0.014 nan 8.240 nan 0.000 0.451 190 V N 2.585 122.559 119.914 0.100 0.000 2.686 190 V HA 0.692 4.829 4.120 0.028 0.000 0.295 190 V C 0.937 177.049 176.094 0.030 0.000 1.055 190 V CA -0.000 62.339 62.300 0.066 0.000 1.050 190 V CB 1.193 33.045 31.823 0.048 0.000 0.984 190 V HN 1.083 nan 8.190 nan 0.000 0.482 191 G N 3.482 112.286 108.800 0.007 0.000 2.658 191 G HA2 0.734 4.710 3.960 0.028 0.000 0.292 191 G HA3 0.734 4.710 3.960 0.028 0.000 0.292 191 G C -1.852 172.986 174.900 -0.105 0.000 1.320 191 G CA -0.704 44.344 45.100 -0.085 0.000 0.933 191 G HN 0.437 nan 8.290 nan 0.000 0.476 192 L N -0.461 120.633 121.223 -0.215 0.000 2.362 192 L HA 0.692 5.049 4.340 0.028 0.000 0.271 192 L C -1.084 175.604 176.870 -0.303 0.000 1.002 192 L CA -0.568 54.187 54.840 -0.142 0.000 0.818 192 L CB 1.907 43.902 42.059 -0.107 0.000 1.298 192 L HN 0.408 nan 8.230 nan 0.000 0.420 193 F N 0.461 120.385 119.950 -0.044 0.000 2.495 193 F HA 0.857 5.403 4.527 0.031 0.000 0.327 193 F C 0.718 176.489 175.800 -0.048 0.000 1.103 193 F CA -0.548 57.427 58.000 -0.041 0.000 0.949 193 F CB 2.221 41.200 39.000 -0.035 0.000 1.142 193 F HN 0.490 nan 8.300 nan 0.000 0.457 194 G N 0.141 109.010 108.800 0.115 0.000 2.663 194 G HA2 0.533 4.510 3.960 0.028 0.000 0.299 194 G HA3 0.533 4.510 3.960 0.028 0.000 0.299 194 G C -0.164 174.747 174.900 0.018 0.000 1.372 194 G CA -0.194 44.929 45.100 0.038 0.000 0.781 194 G HN 0.761 nan 8.290 nan 0.000 0.491 195 A N -0.715 122.094 122.820 -0.018 0.000 1.874 195 A HA 0.407 4.744 4.320 0.028 0.000 0.214 195 A C 1.388 178.935 177.584 -0.060 0.000 1.189 195 A CA 1.032 53.053 52.037 -0.026 0.000 0.615 195 A CB -0.087 18.891 19.000 -0.036 0.000 0.830 195 A HN 0.563 nan 8.150 nan 0.000 0.443 196 R N -3.640 116.791 120.500 -0.115 0.000 2.905 196 R HA 0.593 4.949 4.340 0.028 0.000 0.260 196 R C 1.002 177.167 176.300 -0.225 0.000 1.086 196 R CA -0.122 55.870 56.100 -0.179 0.000 0.978 196 R CB 1.197 31.343 30.300 -0.258 0.000 1.215 196 R HN 0.139 nan 8.270 nan 0.000 0.480 197 A N 0.702 123.361 122.820 -0.268 0.000 1.908 197 A HA -0.228 4.109 4.320 0.028 0.000 0.218 197 A C 1.910 179.301 177.584 -0.320 0.000 1.181 197 A CA 2.108 54.011 52.037 -0.225 0.000 0.627 197 A CB -0.564 18.368 19.000 -0.113 0.000 0.818 197 A HN 0.890 nan 8.150 nan 0.000 0.445 198 E N -0.053 119.744 120.200 -0.672 0.000 2.118 198 E HA -0.251 4.116 4.350 0.028 0.000 0.195 198 E C 1.130 177.539 176.600 -0.318 0.000 0.992 198 E CA 1.461 57.437 56.400 -0.706 0.000 0.804 198 E CB -0.202 28.794 29.700 -1.173 0.000 0.741 198 E HN 0.599 nan 8.360 nan 0.000 0.458 199 D N 0.668 120.908 120.400 -0.266 0.000 2.144 199 D HA -0.148 4.509 4.640 0.028 0.000 0.200 199 D C 2.197 178.418 176.300 -0.131 0.000 0.978 199 D CA 0.903 54.808 54.000 -0.158 0.000 0.833 199 D CB -0.136 40.588 40.800 -0.126 0.000 0.961 199 D HN 0.328 nan 8.370 nan 0.000 0.470 200 L N 0.954 122.091 121.223 -0.144 0.000 2.046 200 L HA -0.136 4.220 4.340 0.028 0.000 0.208 200 L C 2.709 179.476 176.870 -0.172 0.000 1.077 200 L CA 1.091 55.845 54.840 -0.144 0.000 0.747 200 L CB -0.556 41.422 42.059 -0.134 0.000 0.896 200 L HN -0.039 nan 8.230 nan 0.000 0.432 201 A N 0.158 122.906 122.820 -0.119 0.000 1.865 201 A HA -0.197 4.140 4.320 0.028 0.000 0.217 201 A C 2.376 179.912 177.584 -0.080 0.000 1.191 201 A CA 1.453 53.453 52.037 -0.062 0.000 0.623 201 A CB -0.435 18.626 19.000 0.101 0.000 0.826 201 A HN 0.261 nan 8.150 nan 0.000 0.444 202 R N -0.461 120.007 120.500 -0.053 0.000 2.120 202 R HA -0.097 4.259 4.340 0.028 0.000 0.234 202 R C 2.281 178.539 176.300 -0.070 0.000 1.123 202 R CA 1.231 57.312 56.100 -0.033 0.000 0.975 202 R CB -1.515 28.769 30.300 -0.027 0.000 0.866 202 R HN 0.554 nan 8.270 nan 0.000 0.446 203 G N 0.948 109.681 108.800 -0.111 0.000 2.404 203 G HA2 -0.175 3.802 3.960 0.028 0.000 0.215 203 G HA3 -0.175 3.802 3.960 0.028 0.000 0.215 203 G C 1.607 176.403 174.900 -0.172 0.000 1.174 203 G CA 0.171 45.201 45.100 -0.116 0.000 0.780 203 G HN 0.192 nan 8.290 nan 0.000 0.537 204 L N -0.224 120.806 121.223 -0.321 0.000 2.141 204 L HA 0.007 4.364 4.340 0.028 0.000 0.209 204 L C 2.671 179.336 176.870 -0.342 0.000 1.094 204 L CA 0.311 54.835 54.840 -0.528 0.000 0.763 204 L CB -0.333 40.976 42.059 -1.250 0.000 0.908 204 L HN 0.229 nan 8.230 nan 0.000 0.437 205 L N 0.352 121.470 121.223 -0.175 0.000 2.017 205 L HA -0.160 4.196 4.340 0.028 0.000 0.208 205 L C 2.608 179.501 176.870 0.039 0.000 1.073 205 L CA 2.139 57.021 54.840 0.070 0.000 0.745 205 L CB -0.720 41.404 42.059 0.109 0.000 0.894 205 L HN 0.133 nan 8.230 nan 0.000 0.432 206 A N -0.936 121.881 122.820 -0.006 0.000 1.969 206 A HA -0.180 4.157 4.320 0.028 0.000 0.218 206 A C 2.249 179.831 177.584 -0.002 0.000 1.169 206 A CA 1.990 54.028 52.037 0.000 0.000 0.635 206 A CB -0.506 18.488 19.000 -0.010 0.000 0.810 206 A HN 0.560 nan 8.150 nan 0.000 0.445 207 M N -0.657 118.928 119.600 -0.026 0.000 2.193 207 M HA -0.082 4.414 4.480 0.028 0.000 0.265 207 M C 2.305 178.610 176.300 0.008 0.000 1.071 207 M CA 1.918 57.206 55.300 -0.020 0.000 1.140 207 M CB -0.288 32.282 32.600 -0.050 0.000 1.369 207 M HN 0.650 nan 8.290 nan 0.000 0.423 208 T N -3.963 110.609 114.554 0.030 0.000 3.015 208 T HA 0.298 4.665 4.350 0.028 0.000 0.250 208 T C 1.500 176.255 174.700 0.091 0.000 1.057 208 T CA 0.661 62.808 62.100 0.078 0.000 1.066 208 T CB 0.201 69.163 68.868 0.156 0.000 0.959 208 T HN 0.557 nan 8.240 nan 0.000 0.488 209 G N 2.316 111.174 108.800 0.097 0.000 2.153 209 G HA2 -0.287 3.690 3.960 0.028 0.000 0.252 209 G HA3 -0.287 3.690 3.960 0.028 0.000 0.252 209 G C 0.059 175.017 174.900 0.097 0.000 0.994 209 G CA 0.007 45.157 45.100 0.083 0.000 0.698 209 G HN 0.711 nan 8.290 nan 0.000 0.521 210 R N 0.702 121.297 120.500 0.159 0.000 2.267 210 R HA 0.429 4.786 4.340 0.028 0.000 0.319 210 R C 1.972 178.305 176.300 0.054 0.000 1.067 210 R CA 0.326 56.482 56.100 0.094 0.000 0.936 210 R CB 0.878 31.229 30.300 0.085 0.000 1.006 210 R HN 0.439 nan 8.270 nan 0.000 0.452 211 S N 2.720 118.419 115.700 -0.003 0.000 2.402 211 S HA -0.236 4.251 4.470 0.028 0.000 0.233 211 S C 1.562 176.128 174.600 -0.055 0.000 1.030 211 S CA 1.464 59.657 58.200 -0.010 0.000 1.003 211 S CB -0.150 63.038 63.200 -0.021 0.000 0.813 211 S HN 0.753 nan 8.310 nan 0.000 0.477 212 E N 1.198 121.289 120.200 -0.182 0.000 2.209 212 E HA -0.173 4.193 4.350 0.028 0.000 0.196 212 E C 1.288 177.731 176.600 -0.261 0.000 0.993 212 E CA 0.982 57.210 56.400 -0.287 0.000 0.819 212 E CB -0.843 28.571 29.700 -0.477 0.000 0.745 212 E HN 0.779 nan 8.360 nan 0.000 0.477 213 F N 1.235 121.197 119.950 0.020 0.000 2.765 213 F HA 0.145 4.689 4.527 0.030 0.000 0.302 213 F C 1.301 177.127 175.800 0.044 0.000 1.111 213 F CA -0.274 57.746 58.000 0.033 0.000 1.359 213 F CB 0.573 39.585 39.000 0.020 0.000 1.097 213 F HN -0.150 nan 8.300 nan 0.000 0.577 214 S N -0.330 115.469 115.700 0.166 0.000 2.508 214 S HA 0.493 4.980 4.470 0.028 0.000 0.284 214 S C 0.849 175.507 174.600 0.097 0.000 1.192 214 S CA 0.161 58.435 58.200 0.122 0.000 1.070 214 S CB 1.054 64.303 63.200 0.082 0.000 1.004 214 S HN 0.586 nan 8.310 nan 0.000 0.493 215 G N 3.934 112.797 108.800 0.105 0.000 2.168 215 G HA2 -0.229 3.748 3.960 0.028 0.000 0.257 215 G HA3 -0.229 3.748 3.960 0.028 0.000 0.257 215 G C 0.209 175.165 174.900 0.094 0.000 0.997 215 G CA 0.316 45.467 45.100 0.086 0.000 0.708 215 G HN 0.769 nan 8.290 nan 0.000 0.520 216 I N -0.156 120.510 120.570 0.161 0.000 2.775 216 I HA 0.275 4.461 4.170 0.028 0.000 0.290 216 I C 0.787 176.973 176.117 0.116 0.000 1.203 216 I CA 0.381 61.788 61.300 0.179 0.000 1.433 216 I CB 1.044 39.227 38.000 0.306 0.000 1.354 216 I HN 0.018 nan 8.210 nan 0.000 0.579 217 V N 7.924 127.783 119.914 -0.092 0.000 2.962 217 V HA 0.482 4.618 4.120 0.028 0.000 0.313 217 V C -2.315 173.461 176.094 -0.530 0.000 1.099 217 V CA -2.124 59.896 62.300 -0.467 0.000 0.971 217 V CB 2.539 34.190 31.823 -0.287 0.000 1.028 217 V HN 0.522 nan 8.190 nan 0.000 0.430 218 P HA 0.181 nan 4.420 nan 0.000 0.264 218 P C -0.666 176.539 177.300 -0.159 0.000 1.183 218 P CA 0.386 63.172 63.100 -0.523 0.000 0.763 218 P CB 0.366 31.697 31.700 -0.616 0.000 0.807 219 A N 3.662 126.491 122.820 0.016 0.000 2.386 219 A HA 0.321 4.657 4.320 0.028 0.000 0.248 219 A C 0.160 177.671 177.584 -0.122 0.000 1.082 219 A CA 0.114 52.134 52.037 -0.028 0.000 0.789 219 A CB 0.128 19.142 19.000 0.023 0.000 1.025 219 A HN 0.324 nan 8.150 nan 0.000 0.490 220 K N 0.671 120.974 120.400 -0.161 0.000 2.244 220 K HA 0.562 4.899 4.320 0.028 0.000 0.260 220 K C 0.119 176.568 176.600 -0.252 0.000 0.951 220 K CA 0.256 56.436 56.287 -0.179 0.000 0.826 220 K CB 1.361 33.805 32.500 -0.094 0.000 1.108 220 K HN 1.676 nan 8.250 nan 0.000 0.433 221 A N 3.079 125.708 122.820 -0.319 0.000 2.466 221 A HA -0.144 4.192 4.320 0.028 0.000 0.295 221 A C -2.200 175.215 177.584 -0.283 0.000 1.465 221 A CA -0.266 51.613 52.037 -0.263 0.000 0.744 221 A CB -1.897 17.029 19.000 -0.123 0.000 1.098 221 A HN 0.403 nan 8.150 nan 0.000 0.402 222 P HA 0.313 nan 4.420 nan 0.000 0.271 222 P C 0.127 177.335 177.300 -0.154 0.000 1.218 222 P CA -0.011 62.920 63.100 -0.282 0.000 0.780 222 P CB 0.473 31.929 31.700 -0.405 0.000 0.901 223 R N 2.704 123.166 120.500 -0.064 0.000 2.230 223 R HA 0.398 4.755 4.340 0.028 0.000 0.337 223 R C -0.200 176.083 176.300 -0.028 0.000 1.063 223 R CA -0.309 55.771 56.100 -0.033 0.000 0.935 223 R CB -0.003 30.296 30.300 -0.003 0.000 1.121 223 R HN 0.478 nan 8.270 nan 0.000 0.486 224 I N 1.369 121.917 120.570 -0.036 0.000 2.353 224 I HA 0.319 4.506 4.170 0.028 0.000 0.293 224 I C 0.820 176.905 176.117 -0.053 0.000 0.992 224 I CA -0.571 60.705 61.300 -0.039 0.000 1.268 224 I CB 1.916 39.905 38.000 -0.019 0.000 1.387 224 I HN 0.567 nan 8.210 nan 0.000 0.478 225 G N 5.666 114.418 108.800 -0.081 0.000 2.437 225 G HA2 0.533 4.510 3.960 0.028 0.000 0.315 225 G HA3 0.533 4.510 3.960 0.028 0.000 0.315 225 G C -0.732 174.102 174.900 -0.109 0.000 1.210 225 G CA -0.321 44.721 45.100 -0.097 0.000 0.943 225 G HN 0.349 nan 8.290 nan 0.000 0.471 226 V N 3.274 123.130 119.914 -0.095 0.000 2.406 226 V HA 0.431 4.568 4.120 0.028 0.000 0.272 226 V C 0.402 176.430 176.094 -0.110 0.000 1.043 226 V CA -0.554 61.674 62.300 -0.121 0.000 0.915 226 V CB 0.992 32.745 31.823 -0.116 0.000 0.988 226 V HN 0.720 nan 8.190 nan 0.000 0.466 227 V N 3.184 123.022 119.914 -0.127 0.000 2.487 227 V HA 0.600 4.736 4.120 0.028 0.000 0.298 227 V C 0.418 176.424 176.094 -0.146 0.000 1.028 227 V CA -0.762 61.499 62.300 -0.066 0.000 0.860 227 V CB 1.553 33.415 31.823 0.066 0.000 0.991 227 V HN 0.743 nan 8.190 nan 0.000 0.427 228 R N 1.513 121.934 120.500 -0.133 0.000 2.393 228 R HA 0.265 4.621 4.340 0.028 0.000 0.244 228 R C 0.050 176.324 176.300 -0.044 0.000 0.920 228 R CA -0.092 55.935 56.100 -0.121 0.000 1.076 228 R CB 0.133 30.421 30.300 -0.021 0.000 1.119 228 R HN 0.940 nan 8.270 nan 0.000 0.524 229 Q N 0.712 120.355 119.800 -0.262 0.000 2.437 229 Q HA -0.230 4.127 4.340 0.028 0.000 0.354 229 Q C -0.177 175.210 176.000 -1.021 0.000 1.402 229 Q CA 0.509 55.727 55.803 -0.975 0.000 1.020 229 Q CB -0.801 27.574 28.738 -0.605 0.000 1.220 229 Q HN 0.339 nan 8.270 nan 0.000 0.368 230 E N -0.021 119.757 120.200 -0.704 0.000 2.160 230 E HA -0.191 4.175 4.350 0.028 0.000 0.195 230 E C 1.256 177.543 176.600 -0.522 0.000 0.991 230 E CA 1.863 58.014 56.400 -0.416 0.000 0.810 230 E CB -0.384 29.196 29.700 -0.199 0.000 0.742 230 E HN 0.807 nan 8.360 nan 0.000 0.466 231 F N -0.573 119.077 119.950 -0.499 0.000 2.408 231 F HA 0.079 4.621 4.527 0.025 0.000 0.300 231 F C 1.871 177.057 175.800 -1.024 0.000 1.090 231 F CA 0.582 58.178 58.000 -0.673 0.000 1.427 231 F CB -0.444 38.047 39.000 -0.847 0.000 1.070 231 F HN -0.014 nan 8.300 nan 0.000 0.549 232 A N 0.536 122.660 122.820 -1.160 0.000 2.278 232 A HA 0.554 4.891 4.320 0.028 0.000 0.212 232 A C 1.384 178.718 177.584 -0.417 0.000 1.213 232 A CA 0.489 51.947 52.037 -0.965 0.000 0.840 232 A CB -1.272 17.161 19.000 -0.945 0.000 0.866 232 A HN 0.952 nan 8.150 nan 0.000 0.489 233 G N -1.593 107.040 108.800 -0.279 0.000 2.685 233 G HA2 0.354 4.330 3.960 0.028 0.000 0.387 233 G HA3 0.354 4.330 3.960 0.028 0.000 0.387 233 G C 0.051 174.940 174.900 -0.018 0.000 1.324 233 G CA -0.397 44.645 45.100 -0.097 0.000 0.878 233 G HN 1.616 nan 8.290 nan 0.000 0.527 234 A N -0.845 121.980 122.820 0.009 0.000 2.409 234 A HA 0.686 5.023 4.320 0.028 0.000 0.262 234 A C 0.743 178.348 177.584 0.035 0.000 1.113 234 A CA 0.584 52.626 52.037 0.009 0.000 0.790 234 A CB 1.184 20.181 19.000 -0.005 0.000 1.046 234 A HN 2.211 nan 8.150 nan 0.000 0.496 235 V N 2.416 122.283 119.914 -0.078 0.000 2.863 235 V HA 0.264 4.400 4.120 0.028 0.000 0.307 235 V C 0.402 176.383 176.094 -0.188 0.000 1.061 235 V CA -0.548 61.602 62.300 -0.250 0.000 1.024 235 V CB 1.395 32.714 31.823 -0.841 0.000 1.049 235 V HN 1.017 nan 8.190 nan 0.000 0.471 236 E N 5.396 125.490 120.200 -0.177 0.000 2.331 236 E HA 0.216 4.583 4.350 0.028 0.000 0.272 236 E C -1.765 174.762 176.600 -0.122 0.000 1.036 236 E CA -1.336 55.001 56.400 -0.105 0.000 0.864 236 E CB 1.186 30.852 29.700 -0.056 0.000 1.035 236 E HN 0.524 nan 8.360 nan 0.000 0.408 237 P HA -0.339 nan 4.420 nan 0.000 0.219 237 P C 0.996 178.265 177.300 -0.051 0.000 1.161 237 P CA 2.042 65.109 63.100 -0.055 0.000 0.909 237 P CB 0.128 31.807 31.700 -0.034 0.000 0.793 238 A N -0.493 122.299 122.820 -0.048 0.000 1.948 238 A HA -0.205 4.132 4.320 0.028 0.000 0.220 238 A C 2.331 179.895 177.584 -0.034 0.000 1.177 238 A CA 2.411 54.425 52.037 -0.037 0.000 0.636 238 A CB -1.623 17.356 19.000 -0.036 0.000 0.815 238 A HN 0.239 nan 8.150 nan 0.000 0.449 239 A N -0.461 122.316 122.820 -0.072 0.000 1.898 239 A HA -0.120 4.217 4.320 0.028 0.000 0.216 239 A C 1.985 179.595 177.584 0.044 0.000 1.181 239 A CA 2.089 54.083 52.037 -0.071 0.000 0.620 239 A CB -0.447 18.371 19.000 -0.302 0.000 0.819 239 A HN 0.552 nan 8.150 nan 0.000 0.442 240 E N 0.210 120.412 120.200 0.003 0.000 2.106 240 E HA -0.197 4.170 4.350 0.028 0.000 0.192 240 E C 2.077 178.718 176.600 0.067 0.000 0.984 240 E CA 1.757 58.231 56.400 0.124 0.000 0.806 240 E CB -0.393 29.336 29.700 0.048 0.000 0.750 240 E HN 0.707 nan 8.360 nan 0.000 0.458 241 Q N -0.504 119.309 119.800 0.021 0.000 2.061 241 Q HA -0.129 4.228 4.340 0.028 0.000 0.204 241 Q C 2.223 178.228 176.000 0.008 0.000 0.984 241 Q CA 1.519 57.326 55.803 0.007 0.000 0.846 241 Q CB -0.476 28.258 28.738 -0.007 0.000 0.902 241 Q HN 0.463 nan 8.270 nan 0.000 0.421 242 G N 0.902 109.712 108.800 0.016 0.000 2.421 242 G HA2 -0.259 3.718 3.960 0.028 0.000 0.216 242 G HA3 -0.259 3.718 3.960 0.028 0.000 0.216 242 G C 1.361 176.263 174.900 0.004 0.000 1.171 242 G CA 0.701 45.806 45.100 0.009 0.000 0.775 242 G HN 0.243 nan 8.290 nan 0.000 0.543 243 L N 0.457 121.696 121.223 0.025 0.000 2.012 243 L HA -0.068 4.288 4.340 0.028 0.000 0.210 243 L C 2.875 179.720 176.870 -0.040 0.000 1.073 243 L CA 2.061 56.878 54.840 -0.037 0.000 0.748 243 L CB -0.701 41.303 42.059 -0.093 0.000 0.891 243 L HN 0.317 nan 8.230 nan 0.000 0.431 244 Q N -1.005 118.787 119.800 -0.014 0.000 2.124 244 Q HA -0.164 4.193 4.340 0.028 0.000 0.202 244 Q C 2.237 178.226 176.000 -0.019 0.000 0.977 244 Q CA 1.504 57.297 55.803 -0.017 0.000 0.850 244 Q CB -0.302 28.432 28.738 -0.006 0.000 0.901 244 Q HN 0.704 nan 8.270 nan 0.000 0.429 245 A N 1.042 123.851 122.820 -0.017 0.000 1.902 245 A HA -0.146 4.191 4.320 0.028 0.000 0.217 245 A C 2.277 179.844 177.584 -0.028 0.000 1.181 245 A CA 1.608 53.632 52.037 -0.021 0.000 0.623 245 A CB -0.757 18.231 19.000 -0.021 0.000 0.818 245 A HN 0.408 nan 8.150 nan 0.000 0.443 246 A N 0.059 122.860 122.820 -0.032 0.000 1.877 246 A HA -0.104 4.233 4.320 0.028 0.000 0.216 246 A C 2.129 179.698 177.584 -0.026 0.000 1.186 246 A CA 1.560 53.574 52.037 -0.037 0.000 0.620 246 A CB -0.660 18.314 19.000 -0.043 0.000 0.822 246 A HN 0.495 nan 8.150 nan 0.000 0.443 247 I N -0.481 120.074 120.570 -0.026 0.000 2.163 247 I HA -0.302 3.884 4.170 0.028 0.000 0.243 247 I C 2.595 178.712 176.117 -0.000 0.000 1.085 247 I CA 2.008 63.299 61.300 -0.014 0.000 1.347 247 I CB -0.277 37.707 38.000 -0.028 0.000 1.044 247 I HN 0.413 nan 8.210 nan 0.000 0.408 248 K N 1.263 121.657 120.400 -0.009 0.000 2.026 248 K HA -0.200 4.137 4.320 0.028 0.000 0.208 248 K C 2.235 178.833 176.600 -0.004 0.000 1.048 248 K CA 1.603 57.887 56.287 -0.005 0.000 0.929 248 K CB -0.145 32.349 32.500 -0.010 0.000 0.713 248 K HN 0.283 nan 8.250 nan 0.000 0.439 249 A N 1.104 123.911 122.820 -0.021 0.000 1.902 249 A HA -0.120 4.217 4.320 0.028 0.000 0.217 249 A C 2.341 179.905 177.584 -0.034 0.000 1.181 249 A CA 1.949 53.960 52.037 -0.042 0.000 0.623 249 A CB -0.871 18.084 19.000 -0.075 0.000 0.818 249 A HN 0.511 nan 8.150 nan 0.000 0.443 250 A N -0.191 122.630 122.820 0.001 0.000 1.883 250 A HA -0.221 4.115 4.320 0.028 0.000 0.217 250 A C 1.936 179.636 177.584 0.192 0.000 1.186 250 A CA 1.824 53.942 52.037 0.136 0.000 0.624 250 A CB -0.625 18.489 19.000 0.189 0.000 0.822 250 A HN 0.647 nan 8.150 nan 0.000 0.444 251 E N -0.685 119.574 120.200 0.097 0.000 2.038 251 E HA -0.199 4.168 4.350 0.028 0.000 0.195 251 E C 2.293 178.936 176.600 0.071 0.000 1.000 251 E CA 1.127 57.572 56.400 0.075 0.000 0.803 251 E CB -0.180 29.542 29.700 0.037 0.000 0.750 251 E HN 0.366 nan 8.360 nan 0.000 0.448 252 R N 0.359 120.887 120.500 0.048 0.000 2.127 252 R HA -0.086 4.271 4.340 0.028 0.000 0.238 252 R C 1.978 178.312 176.300 0.057 0.000 1.134 252 R CA 1.164 57.285 56.100 0.036 0.000 0.975 252 R CB -0.745 29.562 30.300 0.012 0.000 0.865 252 R HN 0.145 nan 8.270 nan 0.000 0.447 253 A N -0.126 122.748 122.820 0.091 0.000 2.235 253 A HA 0.286 4.622 4.320 0.028 0.000 0.208 253 A C 1.439 179.174 177.584 0.251 0.000 1.172 253 A CA 1.016 53.145 52.037 0.153 0.000 0.786 253 A CB -0.099 18.945 19.000 0.073 0.000 0.804 253 A HN 0.452 nan 8.150 nan 0.000 0.479 254 G N -2.451 106.453 108.800 0.173 0.000 2.184 254 G HA2 0.145 4.121 3.960 0.028 0.000 0.206 254 G HA3 0.145 4.121 3.960 0.028 0.000 0.206 254 G C 0.430 175.360 174.900 0.050 0.000 0.995 254 G CA 0.137 45.298 45.100 0.101 0.000 0.651 254 G HN 1.482 nan 8.290 nan 0.000 0.511 255 A N 0.331 123.213 122.820 0.103 0.000 2.332 255 A HA 0.741 5.078 4.320 0.028 0.000 0.258 255 A C 0.892 178.479 177.584 0.005 0.000 1.087 255 A CA 0.866 52.894 52.037 -0.015 0.000 0.802 255 A CB 0.501 19.526 19.000 0.040 0.000 1.042 255 A HN 1.853 nan 8.150 nan 0.000 0.489 256 S N 0.526 116.209 115.700 -0.028 0.000 2.422 256 S HA 0.584 5.071 4.470 0.028 0.000 0.308 256 S C -0.590 174.002 174.600 -0.013 0.000 1.097 256 S CA -0.606 57.584 58.200 -0.015 0.000 1.099 256 S CB 0.778 63.964 63.200 -0.023 0.000 0.976 256 S HN 0.705 nan 8.310 nan 0.000 0.471 257 V N 4.446 124.357 119.914 -0.005 0.000 2.495 257 V HA 0.634 4.771 4.120 0.028 0.000 0.298 257 V C -0.346 175.736 176.094 -0.019 0.000 1.031 257 V CA -0.672 61.621 62.300 -0.012 0.000 0.871 257 V CB 1.270 33.091 31.823 -0.003 0.000 0.988 257 V HN 1.028 nan 8.190 nan 0.000 0.432 258 Q N 3.412 123.195 119.800 -0.028 0.000 2.345 258 Q HA 0.854 5.211 4.340 0.028 0.000 0.275 258 Q C -0.952 175.026 176.000 -0.038 0.000 1.063 258 Q CA -0.863 54.923 55.803 -0.028 0.000 0.819 258 Q CB 2.460 31.183 28.738 -0.025 0.000 1.356 258 Q HN 0.792 nan 8.270 nan 0.000 0.418 259 A N 3.863 126.664 122.820 -0.032 0.000 2.363 259 A HA 0.721 5.057 4.320 0.028 0.000 0.270 259 A C -0.085 177.484 177.584 -0.025 0.000 1.121 259 A CA -0.614 51.401 52.037 -0.035 0.000 0.800 259 A CB 0.088 19.070 19.000 -0.030 0.000 1.052 259 A HN 0.756 nan 8.150 nan 0.000 0.493 260 I N -0.802 119.754 120.570 -0.023 0.000 2.722 260 I HA 0.501 4.687 4.170 0.028 0.000 0.295 260 I C -1.533 174.600 176.117 0.028 0.000 1.161 260 I CA -0.979 60.318 61.300 -0.005 0.000 1.032 260 I CB 2.451 40.438 38.000 -0.022 0.000 1.244 260 I HN 0.339 nan 8.210 nan 0.000 0.421 261 D N 5.822 126.254 120.400 0.053 0.000 2.198 261 D HA 0.476 5.133 4.640 0.028 0.000 0.245 261 D C -0.177 176.216 176.300 0.155 0.000 1.079 261 D CA -0.211 53.860 54.000 0.118 0.000 0.854 261 D CB 2.668 43.536 40.800 0.113 0.000 1.148 261 D HN 0.439 nan 8.370 nan 0.000 0.456 262 L N 3.205 124.600 121.223 0.288 0.000 2.426 262 L HA 0.198 4.555 4.340 0.028 0.000 0.271 262 L C -1.967 174.991 176.870 0.147 0.000 1.169 262 L CA -1.550 53.457 54.840 0.278 0.000 0.836 262 L CB 0.076 42.381 42.059 0.409 0.000 1.112 262 L HN 0.055 nan 8.230 nan 0.000 0.465 263 P HA -0.083 nan 4.420 nan 0.000 0.266 263 P C 0.317 177.400 177.300 -0.362 0.000 1.193 263 P CA 0.014 63.038 63.100 -0.128 0.000 0.770 263 P CB 0.571 32.236 31.700 -0.057 0.000 0.836 264 E N 3.277 123.223 120.200 -0.424 0.000 2.171 264 E HA -0.242 4.125 4.350 0.028 0.000 0.197 264 E C 1.783 178.212 176.600 -0.285 0.000 0.997 264 E CA 2.091 58.185 56.400 -0.509 0.000 0.810 264 E CB -0.899 28.641 29.700 -0.267 0.000 0.738 264 E HN 0.438 nan 8.360 nan 0.000 0.467 265 A N -0.097 122.618 122.820 -0.176 0.000 1.933 265 A HA -0.128 4.209 4.320 0.028 0.000 0.218 265 A C 2.486 180.011 177.584 -0.098 0.000 1.175 265 A CA 1.589 53.562 52.037 -0.107 0.000 0.628 265 A CB -0.643 18.313 19.000 -0.073 0.000 0.814 265 A HN 0.204 nan 8.150 nan 0.000 0.444 266 V N -0.209 119.649 119.914 -0.094 0.000 2.358 266 V HA -0.279 3.857 4.120 0.028 0.000 0.246 266 V C 2.248 178.225 176.094 -0.195 0.000 1.047 266 V CA 2.093 64.340 62.300 -0.088 0.000 1.035 266 V CB -1.239 30.584 31.823 0.000 0.000 0.658 266 V HN 0.723 nan 8.190 nan 0.000 0.452 267 H N -0.467 118.327 119.070 -0.459 0.000 2.319 267 H HA -0.160 4.412 4.556 0.026 0.000 0.299 267 H C 2.487 177.612 175.328 -0.339 0.000 1.092 267 H CA 1.336 56.938 56.048 -0.743 0.000 1.302 267 H CB 0.116 29.614 29.762 -0.441 0.000 1.373 267 H HN 0.363 nan 8.280 nan 0.000 0.497 268 E N 0.930 121.102 120.200 -0.046 0.000 2.085 268 E HA -0.155 4.212 4.350 0.028 0.000 0.194 268 E C 2.517 179.096 176.600 -0.036 0.000 0.994 268 E CA 0.918 57.306 56.400 -0.020 0.000 0.801 268 E CB -0.301 29.374 29.700 -0.042 0.000 0.743 268 E HN 0.455 nan 8.360 nan 0.000 0.453 269 A N 0.517 123.294 122.820 -0.073 0.000 1.908 269 A HA -0.208 4.128 4.320 0.028 0.000 0.218 269 A C 2.063 179.608 177.584 -0.065 0.000 1.181 269 A CA 1.680 53.668 52.037 -0.082 0.000 0.627 269 A CB -1.253 17.686 19.000 -0.101 0.000 0.818 269 A HN 0.496 nan 8.150 nan 0.000 0.445 270 W N 0.590 121.718 121.300 -0.287 0.000 2.338 270 W HA -0.213 4.463 4.660 0.027 0.000 0.304 270 W C 2.386 178.826 176.519 -0.132 0.000 1.212 270 W CA 2.107 59.295 57.345 -0.262 0.000 1.264 270 W CB -0.148 29.049 29.460 -0.438 0.000 1.142 270 W HN 0.322 nan 8.180 nan 0.000 0.512 271 R N 0.712 121.233 120.500 0.034 0.000 2.075 271 R HA -0.169 4.188 4.340 0.028 0.000 0.232 271 R C 1.896 178.075 176.300 -0.201 0.000 1.126 271 R CA 2.223 58.259 56.100 -0.107 0.000 0.963 271 R CB -0.695 29.672 30.300 0.111 0.000 0.858 271 R HN 0.400 nan 8.270 nan 0.000 0.435 272 I N -1.416 119.075 120.570 -0.132 0.000 3.684 272 I HA 0.006 4.193 4.170 0.028 0.000 0.304 272 I C 1.973 178.011 176.117 -0.131 0.000 1.278 272 I CA 0.567 61.794 61.300 -0.121 0.000 1.272 272 I CB -0.677 37.262 38.000 -0.103 0.000 1.029 272 I HN 0.133 nan 8.210 nan 0.000 0.458 273 H N 3.050 121.961 119.070 -0.264 0.000 2.319 273 H HA -0.073 4.499 4.556 0.027 0.000 0.297 273 H C -0.734 174.479 175.328 -0.192 0.000 1.097 273 H CA 2.469 58.371 56.048 -0.244 0.000 1.285 273 H CB -1.222 28.346 29.762 -0.323 0.000 1.368 273 H HN 0.220 nan 8.280 nan 0.000 0.495 274 P HA -0.137 nan 4.420 nan 0.000 0.218 274 P C 1.909 179.165 177.300 -0.074 0.000 1.148 274 P CA 1.012 64.085 63.100 -0.046 0.000 0.822 274 P CB -0.014 31.643 31.700 -0.072 0.000 0.784 275 I N -1.041 119.484 120.570 -0.075 0.000 2.179 275 I HA -0.190 3.997 4.170 0.028 0.000 0.242 275 I C 2.330 178.465 176.117 0.029 0.000 1.088 275 I CA 1.504 62.794 61.300 -0.016 0.000 1.357 275 I CB -1.363 36.618 38.000 -0.032 0.000 1.051 275 I HN -0.021 nan 8.210 nan 0.000 0.409 276 I N 0.297 120.834 120.570 -0.055 0.000 2.179 276 I HA -0.329 3.857 4.170 0.028 0.000 0.242 276 I C 2.724 178.787 176.117 -0.090 0.000 1.088 276 I CA 1.310 62.605 61.300 -0.009 0.000 1.357 276 I CB -0.411 37.493 38.000 -0.161 0.000 1.051 276 I HN 0.338 nan 8.210 nan 0.000 0.409 277 Q N 1.006 120.669 119.800 -0.228 0.000 2.050 277 Q HA -0.248 4.108 4.340 0.028 0.000 0.202 277 Q C 1.685 177.676 176.000 -0.015 0.000 0.980 277 Q CA 2.048 57.758 55.803 -0.155 0.000 0.840 277 Q CB 0.066 28.675 28.738 -0.216 0.000 0.898 277 Q HN 0.430 nan 8.270 nan 0.000 0.424 278 D N -0.271 120.131 120.400 0.002 0.000 2.149 278 D HA -0.122 4.535 4.640 0.028 0.000 0.201 278 D C 1.548 177.844 176.300 -0.007 0.000 0.972 278 D CA 0.683 54.689 54.000 0.010 0.000 0.835 278 D CB -0.291 40.535 40.800 0.043 0.000 0.966 278 D HN 0.265 nan 8.370 nan 0.000 0.476 279 F N 2.005 121.877 119.950 -0.131 0.000 2.113 279 F HA -0.106 4.437 4.527 0.028 0.000 0.297 279 F C 2.138 177.749 175.800 -0.316 0.000 1.103 279 F CA 1.387 59.262 58.000 -0.207 0.000 1.248 279 F CB 0.024 38.838 39.000 -0.311 0.000 0.999 279 F HN -0.139 nan 8.300 nan 0.000 0.475 280 E N 0.203 120.203 120.200 -0.333 0.000 2.150 280 E HA -0.172 4.194 4.350 0.028 0.000 0.193 280 E C 2.338 178.689 176.600 -0.416 0.000 0.985 280 E CA 0.823 56.858 56.400 -0.608 0.000 0.814 280 E CB -0.403 28.667 29.700 -1.049 0.000 0.752 280 E HN 0.504 nan 8.360 nan 0.000 0.466 281 A N 1.505 124.097 122.820 -0.381 0.000 1.940 281 A HA -0.226 4.111 4.320 0.028 0.000 0.219 281 A C 1.871 179.155 177.584 -0.501 0.000 1.176 281 A CA 1.376 53.095 52.037 -0.530 0.000 0.631 281 A CB -0.676 17.899 19.000 -0.708 0.000 0.814 281 A HN 0.275 nan 8.150 nan 0.000 0.446 282 H N -0.865 117.939 119.070 -0.444 0.000 2.421 282 H HA -0.031 4.542 4.556 0.028 0.000 0.298 282 H C 2.364 177.489 175.328 -0.338 0.000 1.087 282 H CA 1.758 57.525 56.048 -0.467 0.000 1.330 282 H CB 0.107 29.540 29.762 -0.548 0.000 1.388 282 H HN 0.358 nan 8.280 nan 0.000 0.526 283 R N 0.357 120.749 120.500 -0.179 0.000 2.062 283 R HA 0.087 4.443 4.340 0.028 0.000 0.226 283 R C 2.514 178.848 176.300 0.057 0.000 1.125 283 R CA 1.088 57.166 56.100 -0.036 0.000 0.966 283 R CB -0.556 29.813 30.300 0.115 0.000 0.861 283 R HN 0.212 nan 8.270 nan 0.000 0.433 284 A N 0.134 123.019 122.820 0.108 0.000 1.969 284 A HA -0.025 4.311 4.320 0.028 0.000 0.218 284 A C 1.448 179.022 177.584 -0.017 0.000 1.169 284 A CA 1.107 53.211 52.037 0.112 0.000 0.635 284 A CB -0.235 18.851 19.000 0.144 0.000 0.810 284 A HN 0.227 nan 8.150 nan 0.000 0.445 285 L N -1.085 120.062 121.223 -0.127 0.000 2.965 285 L HA 0.267 4.623 4.340 0.028 0.000 0.254 285 L C 2.150 179.009 176.870 -0.018 0.000 1.220 285 L CA 0.196 54.950 54.840 -0.143 0.000 1.023 285 L CB 0.074 41.922 42.059 -0.351 0.000 1.355 285 L HN 0.343 nan 8.230 nan 0.000 0.545 286 A N 0.588 123.431 122.820 0.039 0.000 1.892 286 A HA -0.270 4.067 4.320 0.028 0.000 0.218 286 A C 1.931 179.624 177.584 0.181 0.000 1.188 286 A CA 1.985 54.087 52.037 0.108 0.000 0.631 286 A CB -0.771 18.278 19.000 0.082 0.000 0.822 286 A HN 0.714 nan 8.150 nan 0.000 0.447 287 W N 0.851 122.164 121.300 0.022 0.000 2.355 287 W HA -0.181 4.496 4.660 0.028 0.000 0.309 287 W C 1.899 178.457 176.519 0.064 0.000 1.206 287 W CA 2.143 59.508 57.345 0.034 0.000 1.284 287 W CB -0.183 29.289 29.460 0.020 0.000 1.145 287 W HN 0.426 nan 8.180 nan 0.000 0.502 288 E N -0.625 119.644 120.200 0.115 0.000 2.072 288 E HA -0.201 4.166 4.350 0.028 0.000 0.191 288 E C 1.933 178.470 176.600 -0.104 0.000 0.985 288 E CA 1.703 58.042 56.400 -0.101 0.000 0.801 288 E CB -0.954 28.686 29.700 -0.100 0.000 0.750 288 E HN 0.328 nan 8.360 nan 0.000 0.452 289 F N 0.625 120.489 119.950 -0.143 0.000 2.186 289 F HA -0.142 4.402 4.527 0.028 0.000 0.299 289 F C 2.048 177.832 175.800 -0.026 0.000 1.090 289 F CA 1.163 59.133 58.000 -0.051 0.000 1.307 289 F CB 0.044 39.039 39.000 -0.008 0.000 1.019 289 F HN -0.103 nan 8.300 nan 0.000 0.489 290 S N -0.472 115.200 115.700 -0.045 0.000 2.406 290 S HA -0.051 4.435 4.470 0.028 0.000 0.224 290 S C 1.642 176.048 174.600 -0.324 0.000 1.030 290 S CA 0.982 59.086 58.200 -0.161 0.000 0.958 290 S CB -0.083 63.078 63.200 -0.065 0.000 0.811 290 S HN 0.379 nan 8.310 nan 0.000 0.489 291 E N 0.314 120.209 120.200 -0.508 0.000 2.431 291 E HA 0.124 4.491 4.350 0.028 0.000 0.200 291 E C 0.071 176.071 176.600 -1.000 0.000 0.995 291 E CA 0.536 56.479 56.400 -0.762 0.000 0.915 291 E CB 0.163 29.231 29.700 -1.052 0.000 0.930 291 E HN 0.544 nan 8.360 nan 0.000 0.496 292 H N -0.399 118.410 119.070 -0.436 0.000 2.767 292 H HA 0.113 4.686 4.556 0.028 0.000 0.235 292 H C 1.153 176.362 175.328 -0.198 0.000 1.256 292 H CA -0.201 55.671 56.048 -0.293 0.000 0.957 292 H CB 0.184 29.752 29.762 -0.323 0.000 2.117 292 H HN 0.198 nan 8.280 nan 0.000 0.602 293 H N 1.739 120.653 119.070 -0.261 0.000 2.289 293 H HA -0.140 4.432 4.556 0.028 0.000 0.294 293 H C 0.423 175.661 175.328 -0.150 0.000 1.095 293 H CA 1.999 57.870 56.048 -0.295 0.000 1.256 293 H CB 0.420 29.900 29.762 -0.470 0.000 1.359 293 H HN 0.317 nan 8.280 nan 0.000 0.487 294 D N 0.213 120.596 120.400 -0.027 0.000 2.350 294 D HA -0.062 4.594 4.640 0.028 0.000 0.216 294 D C 1.704 177.988 176.300 -0.027 0.000 0.968 294 D CA 0.593 54.579 54.000 -0.022 0.000 0.894 294 D CB -0.204 40.607 40.800 0.019 0.000 0.909 294 D HN 0.615 nan 8.370 nan 0.000 0.520 295 E N -0.297 119.898 120.200 -0.007 0.000 2.474 295 E HA 0.116 4.483 4.350 0.028 0.000 0.194 295 E C 0.415 177.053 176.600 0.064 0.000 1.041 295 E CA -0.122 56.302 56.400 0.040 0.000 0.874 295 E CB 0.637 30.384 29.700 0.079 0.000 0.914 295 E HN 0.276 nan 8.360 nan 0.000 0.498 296 I N 2.051 122.629 120.570 0.014 0.000 2.496 296 I HA 0.061 4.248 4.170 0.028 0.000 0.285 296 I C 0.593 176.743 176.117 0.054 0.000 1.080 296 I CA -0.681 60.661 61.300 0.070 0.000 1.404 296 I CB 0.773 38.749 38.000 -0.039 0.000 1.403 296 I HN -0.006 nan 8.210 nan 0.000 0.539 297 A N 8.511 131.403 122.820 0.121 0.000 2.587 297 A HA 0.062 4.398 4.320 0.028 0.000 0.233 297 A C -1.440 176.176 177.584 0.053 0.000 1.049 297 A CA -0.651 51.434 52.037 0.080 0.000 0.754 297 A CB -0.411 18.647 19.000 0.097 0.000 0.977 297 A HN 0.601 nan 8.150 nan 0.000 0.509 298 P HA -0.277 nan 4.420 nan 0.000 0.216 298 P C 1.661 178.985 177.300 0.040 0.000 1.167 298 P CA 2.316 65.434 63.100 0.029 0.000 0.933 298 P CB -0.123 31.594 31.700 0.028 0.000 0.793 299 M N -2.321 117.309 119.600 0.049 0.000 2.086 299 M HA -0.152 4.344 4.480 0.028 0.000 0.261 299 M C 2.157 178.499 176.300 0.069 0.000 1.067 299 M CA 1.567 56.900 55.300 0.056 0.000 1.116 299 M CB -1.063 31.570 32.600 0.055 0.000 1.348 299 M HN -0.042 nan 8.290 nan 0.000 0.407 300 L N 0.542 121.818 121.223 0.088 0.000 2.046 300 L HA -0.158 4.198 4.340 0.028 0.000 0.208 300 L C 2.448 179.359 176.870 0.068 0.000 1.077 300 L CA 1.895 56.799 54.840 0.108 0.000 0.747 300 L CB -0.764 41.395 42.059 0.166 0.000 0.896 300 L HN 0.187 nan 8.230 nan 0.000 0.432 301 R N -0.725 119.802 120.500 0.045 0.000 2.120 301 R HA -0.125 4.232 4.340 0.028 0.000 0.234 301 R C 2.119 178.469 176.300 0.084 0.000 1.123 301 R CA 1.238 57.346 56.100 0.013 0.000 0.975 301 R CB -0.274 29.964 30.300 -0.103 0.000 0.866 301 R HN 0.545 nan 8.270 nan 0.000 0.446 302 A N 0.228 123.091 122.820 0.073 0.000 1.898 302 A HA -0.152 4.184 4.320 0.028 0.000 0.216 302 A C 2.137 179.775 177.584 0.091 0.000 1.181 302 A CA 1.726 53.816 52.037 0.087 0.000 0.620 302 A CB -0.585 18.453 19.000 0.065 0.000 0.819 302 A HN 0.562 nan 8.150 nan 0.000 0.442 303 S N 0.135 115.878 115.700 0.072 0.000 2.368 303 S HA -0.091 4.396 4.470 0.028 0.000 0.224 303 S C 1.923 176.550 174.600 0.044 0.000 1.029 303 S CA 1.387 59.623 58.200 0.059 0.000 0.988 303 S CB -0.767 62.468 63.200 0.059 0.000 0.838 303 S HN 0.424 nan 8.310 nan 0.000 0.462 304 L N 1.564 122.789 121.223 0.004 0.000 2.017 304 L HA -0.128 4.229 4.340 0.028 0.000 0.208 304 L C 2.567 179.540 176.870 0.172 0.000 1.073 304 L CA 1.756 56.518 54.840 -0.130 0.000 0.745 304 L CB -0.798 41.132 42.059 -0.215 0.000 0.894 304 L HN 0.245 nan 8.230 nan 0.000 0.432 305 D N 0.213 120.793 120.400 0.300 0.000 2.149 305 D HA -0.172 4.485 4.640 0.028 0.000 0.198 305 D C 2.085 178.498 176.300 0.187 0.000 0.990 305 D CA 1.545 55.748 54.000 0.338 0.000 0.839 305 D CB -0.034 40.953 40.800 0.311 0.000 0.948 305 D HN 0.334 nan 8.370 nan 0.000 0.460 306 A N -0.049 122.854 122.820 0.138 0.000 2.206 306 A HA -0.005 4.332 4.320 0.028 0.000 0.211 306 A C 1.780 179.411 177.584 0.079 0.000 1.158 306 A CA 1.527 53.618 52.037 0.091 0.000 0.761 306 A CB -0.243 18.800 19.000 0.072 0.000 0.801 306 A HN 0.308 nan 8.150 nan 0.000 0.473 307 T N -3.292 111.334 114.554 0.121 0.000 3.132 307 T HA 0.204 4.570 4.350 0.028 0.000 0.274 307 T C 1.248 175.920 174.700 -0.046 0.000 1.011 307 T CA 0.571 62.734 62.100 0.105 0.000 0.899 307 T CB -0.414 68.545 68.868 0.152 0.000 1.089 307 T HN 0.552 nan 8.240 nan 0.000 0.543 308 V N -0.545 119.251 119.914 -0.197 0.000 2.720 308 V HA 0.173 4.309 4.120 0.028 0.000 0.256 308 V C 2.332 178.230 176.094 -0.327 0.000 1.082 308 V CA 1.767 63.707 62.300 -0.600 0.000 1.101 308 V CB -1.387 30.251 31.823 -0.309 0.000 0.693 308 V HN 0.495 nan 8.190 nan 0.000 0.479 309 G N -0.018 108.701 108.800 -0.136 0.000 2.813 309 G HA2 0.187 4.164 3.960 0.028 0.000 0.209 309 G HA3 0.187 4.164 3.960 0.028 0.000 0.209 309 G C 0.632 175.530 174.900 -0.003 0.000 1.150 309 G CA -0.370 44.695 45.100 -0.059 0.000 0.785 309 G HN 0.523 nan 8.290 nan 0.000 0.535 310 L N 2.495 123.735 121.223 0.028 0.000 2.578 310 L HA 0.146 4.503 4.340 0.028 0.000 0.279 310 L C 1.179 178.188 176.870 0.232 0.000 1.227 310 L CA -0.071 54.855 54.840 0.144 0.000 0.900 310 L CB 0.306 42.521 42.059 0.261 0.000 1.144 310 L HN 0.152 nan 8.230 nan 0.000 0.496 311 T N 0.041 114.669 114.554 0.124 0.000 2.928 311 T HA 0.342 4.709 4.350 0.028 0.000 0.284 311 T C -1.946 172.721 174.700 -0.054 0.000 1.008 311 T CA -2.048 60.113 62.100 0.103 0.000 1.057 311 T CB 1.837 70.726 68.868 0.035 0.000 1.018 311 T HN 0.283 nan 8.240 nan 0.000 0.493 312 P HA -0.031 nan 4.420 nan 0.000 0.218 312 P C 1.473 178.713 177.300 -0.100 0.000 1.149 312 P CA 0.839 63.867 63.100 -0.120 0.000 0.817 312 P CB 0.139 31.906 31.700 0.113 0.000 0.785 313 K N 0.837 121.203 120.400 -0.056 0.000 2.002 313 K HA -0.201 4.136 4.320 0.028 0.000 0.209 313 K C 2.113 178.657 176.600 -0.093 0.000 1.048 313 K CA 1.869 58.121 56.287 -0.058 0.000 0.930 313 K CB -0.285 32.197 32.500 -0.031 0.000 0.714 313 K HN 0.168 nan 8.250 nan 0.000 0.438 314 E N -0.593 119.553 120.200 -0.090 0.000 2.150 314 E HA -0.245 4.121 4.350 0.028 0.000 0.193 314 E C 2.060 178.575 176.600 -0.141 0.000 0.985 314 E CA 0.925 57.268 56.400 -0.095 0.000 0.814 314 E CB -0.595 29.071 29.700 -0.058 0.000 0.752 314 E HN 0.463 nan 8.360 nan 0.000 0.466 315 Y N 2.785 122.846 120.300 -0.398 0.000 2.145 315 Y HA -0.198 4.369 4.550 0.028 0.000 0.286 315 Y C 1.704 177.399 175.900 -0.342 0.000 1.145 315 Y CA 2.087 59.861 58.100 -0.542 0.000 1.148 315 Y CB -0.296 37.385 38.460 -1.299 0.000 0.981 315 Y HN -0.058 nan 8.280 nan 0.000 0.507 316 D N 0.021 120.153 120.400 -0.447 0.000 2.117 316 D HA -0.186 4.471 4.640 0.028 0.000 0.197 316 D C 2.006 178.120 176.300 -0.311 0.000 0.987 316 D CA 1.688 55.434 54.000 -0.424 0.000 0.829 316 D CB -0.283 40.396 40.800 -0.202 0.000 0.961 316 D HN 0.460 nan 8.370 nan 0.000 0.460 317 E N 1.085 121.153 120.200 -0.220 0.000 2.110 317 E HA -0.095 4.271 4.350 0.028 0.000 0.193 317 E C 1.882 178.376 176.600 -0.177 0.000 0.988 317 E CA 1.295 57.598 56.400 -0.161 0.000 0.804 317 E CB -0.274 29.358 29.700 -0.114 0.000 0.745 317 E HN 0.164 nan 8.360 nan 0.000 0.458 318 A N 0.788 123.480 122.820 -0.213 0.000 1.877 318 A HA -0.182 4.155 4.320 0.028 0.000 0.216 318 A C 2.223 179.671 177.584 -0.227 0.000 1.186 318 A CA 1.680 53.600 52.037 -0.196 0.000 0.620 318 A CB -0.473 18.418 19.000 -0.180 0.000 0.822 318 A HN 0.217 nan 8.150 nan 0.000 0.443 319 R N -0.920 119.381 120.500 -0.330 0.000 2.096 319 R HA -0.069 4.288 4.340 0.028 0.000 0.235 319 R C 2.475 178.656 176.300 -0.199 0.000 1.127 319 R CA 1.338 57.260 56.100 -0.296 0.000 0.968 319 R CB -0.303 29.753 30.300 -0.407 0.000 0.861 319 R HN 0.466 nan 8.270 nan 0.000 0.440 320 R N 0.584 120.973 120.500 -0.185 0.000 2.091 320 R HA -0.096 4.261 4.340 0.028 0.000 0.238 320 R C 2.294 178.529 176.300 -0.108 0.000 1.136 320 R CA 1.419 57.442 56.100 -0.128 0.000 0.959 320 R CB -0.313 29.919 30.300 -0.113 0.000 0.856 320 R HN 0.230 nan 8.270 nan 0.000 0.437 321 I N -0.354 120.147 120.570 -0.114 0.000 2.286 321 I HA -0.188 3.999 4.170 0.028 0.000 0.248 321 I C 2.467 178.526 176.117 -0.095 0.000 1.115 321 I CA 1.341 62.584 61.300 -0.095 0.000 1.392 321 I CB -0.568 37.376 38.000 -0.093 0.000 1.065 321 I HN 0.333 nan 8.210 nan 0.000 0.418 322 G N 0.614 109.346 108.800 -0.114 0.000 2.421 322 G HA2 -0.216 3.761 3.960 0.028 0.000 0.216 322 G HA3 -0.216 3.761 3.960 0.028 0.000 0.216 322 G C 1.805 176.650 174.900 -0.092 0.000 1.171 322 G CA 0.376 45.410 45.100 -0.110 0.000 0.775 322 G HN 0.256 nan 8.290 nan 0.000 0.543 323 R N 0.035 120.479 120.500 -0.093 0.000 2.083 323 R HA -0.048 4.308 4.340 0.028 0.000 0.237 323 R C 2.859 179.125 176.300 -0.057 0.000 1.137 323 R CA 1.407 57.462 56.100 -0.074 0.000 0.951 323 R CB -0.296 29.962 30.300 -0.071 0.000 0.851 323 R HN 0.284 nan 8.270 nan 0.000 0.434 324 R N -0.494 119.972 120.500 -0.058 0.000 2.091 324 R HA -0.124 4.233 4.340 0.028 0.000 0.238 324 R C 2.411 178.688 176.300 -0.038 0.000 1.136 324 R CA 1.409 57.481 56.100 -0.046 0.000 0.959 324 R CB -0.598 29.671 30.300 -0.051 0.000 0.856 324 R HN 0.366 nan 8.270 nan 0.000 0.437 325 G N 1.078 109.850 108.800 -0.048 0.000 2.446 325 G HA2 -0.273 3.703 3.960 0.028 0.000 0.217 325 G HA3 -0.273 3.703 3.960 0.028 0.000 0.217 325 G C 1.397 176.294 174.900 -0.005 0.000 1.168 325 G CA 0.551 45.627 45.100 -0.039 0.000 0.771 325 G HN 0.262 nan 8.290 nan 0.000 0.551 326 R N -0.117 120.376 120.500 -0.012 0.000 2.073 326 R HA -0.031 4.325 4.340 0.028 0.000 0.234 326 R C 2.656 178.975 176.300 0.032 0.000 1.134 326 R CA 1.295 57.403 56.100 0.013 0.000 0.952 326 R CB -0.368 29.909 30.300 -0.038 0.000 0.850 326 R HN 0.330 nan 8.270 nan 0.000 0.433 327 R N 1.501 122.005 120.500 0.006 0.000 2.091 327 R HA -0.168 4.189 4.340 0.028 0.000 0.238 327 R C 1.651 177.974 176.300 0.038 0.000 1.136 327 R CA 1.824 57.933 56.100 0.015 0.000 0.959 327 R CB -0.008 30.290 30.300 -0.004 0.000 0.856 327 R HN 0.288 nan 8.270 nan 0.000 0.437 328 E N 0.035 120.254 120.200 0.031 0.000 2.285 328 E HA -0.128 4.239 4.350 0.028 0.000 0.194 328 E C 1.788 178.434 176.600 0.076 0.000 0.997 328 E CA 0.440 56.862 56.400 0.037 0.000 0.845 328 E CB 0.059 29.762 29.700 0.006 0.000 0.782 328 E HN 0.236 nan 8.360 nan 0.000 0.491 329 L N 0.566 121.857 121.223 0.113 0.000 2.093 329 L HA 0.009 4.365 4.340 0.028 0.000 0.208 329 L C 2.115 179.158 176.870 0.289 0.000 1.085 329 L CA 1.855 56.813 54.840 0.196 0.000 0.755 329 L CB -0.714 41.504 42.059 0.266 0.000 0.904 329 L HN 0.053 nan 8.230 nan 0.000 0.435 330 G N -0.841 108.114 108.800 0.259 0.000 2.442 330 G HA2 -0.271 3.706 3.960 0.028 0.000 0.219 330 G HA3 -0.271 3.706 3.960 0.028 0.000 0.219 330 G C 1.383 176.440 174.900 0.262 0.000 1.141 330 G CA 0.884 46.162 45.100 0.297 0.000 0.763 330 G HN 0.576 nan 8.290 nan 0.000 0.554 331 E N 0.083 120.377 120.200 0.157 0.000 2.110 331 E HA -0.098 4.269 4.350 0.028 0.000 0.193 331 E C 2.637 179.291 176.600 0.091 0.000 0.988 331 E CA 0.908 57.371 56.400 0.106 0.000 0.804 331 E CB -0.179 29.558 29.700 0.062 0.000 0.745 331 E HN 0.332 nan 8.360 nan 0.000 0.458 332 V N 0.723 120.676 119.914 0.065 0.000 2.469 332 V HA -0.229 3.908 4.120 0.028 0.000 0.251 332 V C 1.575 177.597 176.094 -0.121 0.000 1.064 332 V CA 1.530 63.794 62.300 -0.060 0.000 1.066 332 V CB -0.519 31.211 31.823 -0.154 0.000 0.667 332 V HN 0.220 nan 8.190 nan 0.000 0.461 333 F N 0.175 120.165 119.950 0.066 0.000 2.795 333 F HA 0.076 4.600 4.527 -0.004 0.000 0.303 333 F C 2.000 177.828 175.800 0.047 0.000 1.186 333 F CA 0.367 58.401 58.000 0.058 0.000 1.415 333 F CB -0.386 38.658 39.000 0.073 0.000 1.106 333 F HN 0.259 nan 8.300 nan 0.000 0.558 334 E N -0.439 119.855 120.200 0.157 0.000 2.299 334 E HA -0.013 4.353 4.350 0.028 0.000 0.193 334 E C 2.371 179.014 176.600 0.072 0.000 0.998 334 E CA 0.748 57.212 56.400 0.107 0.000 0.851 334 E CB -0.048 29.697 29.700 0.075 0.000 0.795 334 E HN 0.482 nan 8.360 nan 0.000 0.492 335 G N 1.200 110.028 108.800 0.048 0.000 2.709 335 G HA2 0.089 4.066 3.960 0.028 0.000 0.208 335 G HA3 0.089 4.066 3.960 0.028 0.000 0.208 335 G C 0.628 175.543 174.900 0.025 0.000 1.129 335 G CA 0.274 45.388 45.100 0.024 0.000 0.793 335 G HN 0.133 nan 8.290 nan 0.000 0.524 336 V N -2.511 117.421 119.914 0.029 0.000 2.864 336 V HA 0.557 4.694 4.120 0.028 0.000 0.314 336 V C 0.095 176.279 176.094 0.150 0.000 1.073 336 V CA -0.796 61.525 62.300 0.036 0.000 0.956 336 V CB 2.132 33.927 31.823 -0.046 0.000 1.023 336 V HN -0.043 nan 8.190 nan 0.000 0.435 337 D N 1.284 121.769 120.400 0.141 0.000 2.183 337 D HA 0.098 4.754 4.640 0.028 0.000 0.205 337 D C 0.751 177.163 176.300 0.186 0.000 0.962 337 D CA 1.973 56.107 54.000 0.223 0.000 0.849 337 D CB 0.947 41.902 40.800 0.257 0.000 0.978 337 D HN 0.785 nan 8.370 nan 0.000 0.488 338 V N -2.364 117.608 119.914 0.097 0.000 3.188 338 V HA 0.524 4.660 4.120 0.028 0.000 0.305 338 V C -1.266 174.822 176.094 -0.009 0.000 1.232 338 V CA -1.156 61.202 62.300 0.096 0.000 1.043 338 V CB 2.427 34.204 31.823 -0.076 0.000 1.068 338 V HN -0.150 nan 8.190 nan 0.000 0.439 339 L N 2.439 123.631 121.223 -0.051 0.000 2.317 339 L HA 0.691 5.047 4.340 0.028 0.000 0.281 339 L C -0.924 175.826 176.870 -0.199 0.000 1.024 339 L CA -0.700 54.031 54.840 -0.182 0.000 0.810 339 L CB 1.749 43.637 42.059 -0.285 0.000 1.240 339 L HN 0.642 nan 8.230 nan 0.000 0.427 340 L N 2.355 123.466 121.223 -0.187 0.000 2.333 340 L HA 0.743 5.100 4.340 0.028 0.000 0.280 340 L C -0.256 176.463 176.870 -0.251 0.000 1.004 340 L CA 0.473 55.198 54.840 -0.192 0.000 0.820 340 L CB 1.857 43.835 42.059 -0.135 0.000 1.247 340 L HN 0.676 nan 8.230 nan 0.000 0.416 341 T N 2.343 116.728 114.554 -0.281 0.000 2.671 341 T HA 0.496 4.863 4.350 0.028 0.000 0.300 341 T C -1.091 173.418 174.700 -0.318 0.000 1.238 341 T CA -0.435 61.446 62.100 -0.366 0.000 1.020 341 T CB 0.386 69.134 68.868 -0.199 0.000 1.503 341 T HN 0.285 nan 8.240 nan 0.000 0.497 342 Y N 0.887 121.116 120.300 -0.119 0.000 2.379 342 Y HA 0.299 4.869 4.550 0.033 0.000 0.337 342 Y C 1.921 177.785 175.900 -0.059 0.000 1.238 342 Y CA -0.119 57.885 58.100 -0.160 0.000 1.405 342 Y CB 0.644 38.863 38.460 -0.402 0.000 1.310 342 Y HN 0.493 nan 8.280 nan 0.000 0.569 343 S N 0.536 116.306 115.700 0.117 0.000 2.492 343 S HA 0.453 4.939 4.470 0.028 0.000 0.218 343 S C 0.270 174.922 174.600 0.086 0.000 1.016 343 S CA 0.379 58.626 58.200 0.079 0.000 0.916 343 S CB 0.223 63.438 63.200 0.024 0.000 0.791 343 S HN 0.737 nan 8.310 nan 0.000 0.513 344 A N 0.735 123.610 122.820 0.092 0.000 2.586 344 A HA 0.641 4.978 4.320 0.028 0.000 0.290 344 A C -2.666 174.972 177.584 0.091 0.000 1.086 344 A CA -1.049 51.057 52.037 0.116 0.000 0.665 344 A CB -0.006 19.009 19.000 0.026 0.000 1.279 344 A HN -0.079 nan 8.150 nan 0.000 0.423 345 P HA 0.135 nan 4.420 nan 0.000 0.220 345 P C 0.858 178.151 177.300 -0.012 0.000 1.148 345 P CA 2.084 65.271 63.100 0.145 0.000 0.803 345 P CB 0.248 32.108 31.700 0.265 0.000 0.782 346 G N -2.546 106.307 108.800 0.089 0.000 2.392 346 G HA2 0.257 4.233 3.960 0.028 0.000 0.260 346 G HA3 0.257 4.233 3.960 0.028 0.000 0.260 346 G C -0.976 173.989 174.900 0.108 0.000 1.226 346 G CA -0.070 45.054 45.100 0.041 0.000 0.913 346 G HN 0.037 nan 8.290 nan 0.000 0.483 347 T N -0.460 114.099 114.554 0.007 0.000 2.856 347 T HA 0.556 4.923 4.350 0.028 0.000 0.306 347 T C 0.913 175.462 174.700 -0.251 0.000 1.062 347 T CA 0.686 62.740 62.100 -0.076 0.000 1.083 347 T CB 0.991 69.788 68.868 -0.118 0.000 0.984 347 T HN 1.987 nan 8.240 nan 0.000 0.542 348 A N 3.210 125.714 122.820 -0.527 0.000 2.546 348 A HA 0.422 4.759 4.320 0.028 0.000 0.243 348 A C -2.077 175.334 177.584 -0.288 0.000 1.063 348 A CA -1.089 50.382 52.037 -0.944 0.000 0.757 348 A CB -0.969 17.629 19.000 -0.669 0.000 0.991 348 A HN 0.709 nan 8.150 nan 0.000 0.503 349 P HA 0.277 nan 4.420 nan 0.000 0.269 349 P C -0.092 177.188 177.300 -0.033 0.000 1.209 349 P CA 0.178 63.249 63.100 -0.049 0.000 0.776 349 P CB 0.667 32.345 31.700 -0.037 0.000 0.876 350 A N 3.030 125.754 122.820 -0.160 0.000 2.462 350 A HA 0.047 4.383 4.320 0.028 0.000 0.243 350 A C 1.475 178.927 177.584 -0.220 0.000 1.076 350 A CA 0.003 51.765 52.037 -0.458 0.000 0.773 350 A CB 0.028 18.774 19.000 -0.422 0.000 1.010 350 A HN 0.443 nan 8.150 nan 0.000 0.493 351 K N 2.084 122.363 120.400 -0.202 0.000 2.173 351 K HA -0.225 4.112 4.320 0.028 0.000 0.207 351 K C 2.077 178.634 176.600 -0.072 0.000 1.046 351 K CA 1.699 57.931 56.287 -0.090 0.000 0.929 351 K CB -0.698 31.764 32.500 -0.062 0.000 0.720 351 K HN 0.844 nan 8.250 nan 0.000 0.453 352 A N 1.004 123.767 122.820 -0.094 0.000 2.131 352 A HA -0.104 4.233 4.320 0.028 0.000 0.220 352 A C 2.051 179.608 177.584 -0.044 0.000 1.158 352 A CA 1.013 53.012 52.037 -0.063 0.000 0.665 352 A CB -0.494 18.465 19.000 -0.069 0.000 0.795 352 A HN 0.225 nan 8.150 nan 0.000 0.460 353 L N -1.520 119.674 121.223 -0.048 0.000 2.554 353 L HA 0.152 4.509 4.340 0.028 0.000 0.226 353 L C 1.527 178.393 176.870 -0.007 0.000 1.137 353 L CA 0.299 55.124 54.840 -0.024 0.000 0.863 353 L CB -0.468 41.578 42.059 -0.021 0.000 0.985 353 L HN 0.505 nan 8.230 nan 0.000 0.451 354 A N 0.579 123.394 122.820 -0.009 0.000 2.640 354 A HA -0.210 4.127 4.320 0.028 0.000 0.300 354 A C 0.524 178.119 177.584 0.019 0.000 1.499 354 A CA 0.999 53.038 52.037 0.005 0.000 0.759 354 A CB -1.672 17.332 19.000 0.006 0.000 1.048 354 A HN 0.395 nan 8.150 nan 0.000 0.450 355 S N -1.147 114.569 115.700 0.026 0.000 2.548 355 S HA 0.655 5.142 4.470 0.028 0.000 0.276 355 S C 0.845 175.491 174.600 0.077 0.000 1.129 355 S CA 0.545 58.774 58.200 0.049 0.000 0.931 355 S CB 1.466 64.696 63.200 0.050 0.000 1.068 355 S HN 1.486 nan 8.310 nan 0.000 0.480 356 T N 0.911 115.525 114.554 0.100 0.000 3.169 356 T HA 0.540 4.906 4.350 0.028 0.000 0.250 356 T C 1.053 175.908 174.700 0.258 0.000 1.111 356 T CA 0.401 62.593 62.100 0.154 0.000 1.010 356 T CB -0.753 68.181 68.868 0.109 0.000 0.984 356 T HN 1.757 nan 8.240 nan 0.000 0.537 357 G N 0.854 109.790 108.800 0.227 0.000 2.663 357 G HA2 0.002 3.978 3.960 0.028 0.000 0.686 357 G HA3 0.002 3.978 3.960 0.028 0.000 0.686 357 G C -1.395 173.601 174.900 0.160 0.000 1.246 357 G CA -0.579 44.695 45.100 0.291 0.000 0.795 357 G HN 0.441 nan 8.290 nan 0.000 0.627 358 D N 0.991 121.481 120.400 0.149 0.000 2.274 358 D HA 0.529 5.185 4.640 0.028 0.000 0.239 358 D C -0.920 175.418 176.300 0.063 0.000 1.104 358 D CA -2.036 52.014 54.000 0.082 0.000 0.840 358 D CB 1.641 42.486 40.800 0.074 0.000 1.100 358 D HN 0.143 nan 8.370 nan 0.000 0.477 359 P HA 0.051 nan 4.420 nan 0.000 0.253 359 P C 0.823 178.116 177.300 -0.012 0.000 1.459 359 P CA -0.035 63.065 63.100 -0.000 0.000 0.908 359 P CB -0.078 31.595 31.700 -0.046 0.000 1.470 360 R N -0.622 119.856 120.500 -0.036 0.000 2.159 360 R HA -0.138 4.219 4.340 0.028 0.000 0.237 360 R C 0.881 177.191 176.300 0.017 0.000 1.131 360 R CA 1.353 57.442 56.100 -0.017 0.000 0.982 360 R CB -1.348 28.896 30.300 -0.094 0.000 0.868 360 R HN 0.219 nan 8.270 nan 0.000 0.453 361 Y N 0.446 120.886 120.300 0.234 0.000 2.466 361 Y HA 0.238 4.804 4.550 0.027 0.000 0.272 361 Y C 1.492 177.607 175.900 0.359 0.000 1.169 361 Y CA -0.151 58.114 58.100 0.276 0.000 1.285 361 Y CB 0.276 38.873 38.460 0.228 0.000 1.078 361 Y HN 0.160 nan 8.280 nan 0.000 0.523 362 N N 0.143 119.046 118.700 0.339 0.000 2.545 362 N HA -0.026 4.731 4.740 0.028 0.000 0.190 362 N C 1.959 177.575 175.510 0.177 0.000 1.043 362 N CA 0.463 53.708 53.050 0.325 0.000 0.879 362 N CB -0.265 38.322 38.487 0.165 0.000 1.210 362 N HN 0.362 nan 8.380 nan 0.000 0.437 363 R N 1.614 122.073 120.500 -0.069 0.000 2.119 363 R HA -0.138 4.219 4.340 0.028 0.000 0.246 363 R C 2.059 178.173 176.300 -0.311 0.000 1.146 363 R CA 1.362 57.213 56.100 -0.414 0.000 0.962 363 R CB -0.900 28.825 30.300 -0.957 0.000 0.863 363 R HN 0.121 nan 8.270 nan 0.000 0.442 364 L N 0.711 121.782 121.223 -0.254 0.000 2.012 364 L HA -0.112 4.245 4.340 0.028 0.000 0.210 364 L C 1.912 178.537 176.870 -0.408 0.000 1.073 364 L CA 1.675 56.285 54.840 -0.383 0.000 0.748 364 L CB -0.623 41.078 42.059 -0.597 0.000 0.891 364 L HN 0.325 nan 8.230 nan 0.000 0.431 365 W N -0.716 120.673 121.300 0.148 0.000 2.425 365 W HA -0.062 4.617 4.660 0.031 0.000 0.277 365 W C 2.350 178.933 176.519 0.107 0.000 1.231 365 W CA 0.982 58.409 57.345 0.137 0.000 1.248 365 W CB -1.141 28.403 29.460 0.139 0.000 1.117 365 W HN 0.047 nan 8.180 nan 0.000 0.568 366 T N 1.252 115.931 114.554 0.208 0.000 2.821 366 T HA -0.183 4.184 4.350 0.028 0.000 0.267 366 T C 1.750 176.473 174.700 0.038 0.000 1.046 366 T CA 1.236 63.424 62.100 0.147 0.000 1.139 366 T CB -0.495 68.452 68.868 0.132 0.000 0.871 366 T HN 0.011 nan 8.240 nan 0.000 0.454 367 L N 0.612 121.853 121.223 0.030 0.000 2.109 367 L HA 0.141 4.498 4.340 0.028 0.000 0.207 367 L C 2.075 178.892 176.870 -0.089 0.000 1.086 367 L CA 1.518 56.316 54.840 -0.070 0.000 0.760 367 L CB -0.624 41.426 42.059 -0.016 0.000 0.910 367 L HN 0.113 nan 8.230 nan 0.000 0.437 368 M N -0.797 118.811 119.600 0.014 0.000 2.254 368 M HA 0.124 4.621 4.480 0.028 0.000 0.265 368 M C 1.896 178.283 176.300 0.144 0.000 1.066 368 M CA 1.222 56.571 55.300 0.081 0.000 1.123 368 M CB -1.444 31.279 32.600 0.204 0.000 1.388 368 M HN 0.501 nan 8.290 nan 0.000 0.425 369 G N 0.399 109.325 108.800 0.209 0.000 2.217 369 G HA2 -0.247 3.730 3.960 0.028 0.000 0.246 369 G HA3 -0.247 3.730 3.960 0.028 0.000 0.246 369 G C 0.131 175.344 174.900 0.523 0.000 0.990 369 G CA 0.297 45.632 45.100 0.392 0.000 0.627 369 G HN 0.481 nan 8.290 nan 0.000 0.522 370 N N 2.734 121.707 118.700 0.455 0.000 2.345 370 N HA 0.401 5.158 4.740 0.028 0.000 0.243 370 N C -2.059 173.568 175.510 0.195 0.000 1.246 370 N CA -0.010 53.237 53.050 0.328 0.000 0.863 370 N CB 0.586 39.274 38.487 0.336 0.000 1.096 370 N HN 0.281 nan 8.380 nan 0.000 0.446 371 P HA 0.125 nan 4.420 nan 0.000 0.276 371 P C -0.775 176.538 177.300 0.021 0.000 1.235 371 P CA -0.170 62.949 63.100 0.032 0.000 0.772 371 P CB 0.459 32.151 31.700 -0.013 0.000 0.871 372 C N 3.603 122.912 119.300 0.016 0.000 2.455 372 C HA 0.593 5.070 4.460 0.028 0.000 0.320 372 C C 0.078 175.038 174.990 -0.050 0.000 1.226 372 C CA -0.422 58.579 59.018 -0.029 0.000 1.569 372 C CB 1.547 29.287 27.740 0.001 0.000 2.200 372 C HN 0.355 nan 8.230 nan 0.000 0.491 373 V N 3.738 123.612 119.914 -0.066 0.000 2.588 373 V HA 0.445 4.582 4.120 0.028 0.000 0.304 373 V C -0.243 175.812 176.094 -0.066 0.000 1.042 373 V CA -0.536 61.725 62.300 -0.066 0.000 0.877 373 V CB 1.749 33.547 31.823 -0.041 0.000 0.996 373 V HN 0.889 nan 8.190 nan 0.000 0.425 374 N N 3.070 121.729 118.700 -0.069 0.000 2.455 374 N HA 0.448 5.205 4.740 0.028 0.000 0.280 374 N C -1.353 174.135 175.510 -0.038 0.000 1.055 374 N CA -0.188 52.832 53.050 -0.050 0.000 0.961 374 N CB 1.863 40.325 38.487 -0.042 0.000 1.121 374 N HN 0.431 nan 8.380 nan 0.000 0.476 375 V N 5.395 125.291 119.914 -0.030 0.000 2.376 375 V HA 0.332 4.469 4.120 0.028 0.000 0.287 375 V C -2.210 173.871 176.094 -0.022 0.000 1.015 375 V CA -1.746 60.538 62.300 -0.025 0.000 0.834 375 V CB 1.458 33.267 31.823 -0.023 0.000 1.001 375 V HN 0.673 nan 8.190 nan 0.000 0.428 376 P HA 0.117 nan 4.420 nan 0.000 0.264 376 P C 0.440 177.724 177.300 -0.027 0.000 1.193 376 P CA 0.442 63.530 63.100 -0.019 0.000 0.763 376 P CB 1.219 32.910 31.700 -0.015 0.000 0.810 377 V N 3.287 123.184 119.914 -0.028 0.000 2.854 377 V HA 0.183 4.320 4.120 0.028 0.000 0.236 377 V C 0.647 176.722 176.094 -0.033 0.000 1.157 377 V CA 1.125 63.406 62.300 -0.031 0.000 1.187 377 V CB -0.385 31.422 31.823 -0.026 0.000 0.949 377 V HN 0.453 nan 8.190 nan 0.000 0.488 378 L N -2.376 118.825 121.223 -0.036 0.000 2.963 378 L HA 0.684 5.041 4.340 0.028 0.000 0.273 378 L C -1.279 175.556 176.870 -0.057 0.000 1.078 378 L CA -1.093 53.722 54.840 -0.040 0.000 0.970 378 L CB 1.537 43.577 42.059 -0.032 0.000 1.564 378 L HN -0.124 nan 8.230 nan 0.000 0.381 379 K N 0.101 120.467 120.400 -0.057 0.000 2.443 379 K HA 0.818 5.155 4.320 0.028 0.000 0.252 379 K C -1.692 174.872 176.600 -0.060 0.000 0.933 379 K CA -0.815 55.426 56.287 -0.076 0.000 0.792 379 K CB 2.802 35.251 32.500 -0.085 0.000 1.185 379 K HN 0.437 nan 8.250 nan 0.000 0.425 380 V N 1.591 121.464 119.914 -0.070 0.000 2.409 380 V HA 0.425 4.562 4.120 0.028 0.000 0.291 380 V C 0.905 176.957 176.094 -0.071 0.000 1.020 380 V CA -0.347 61.919 62.300 -0.058 0.000 0.848 380 V CB 1.108 32.901 31.823 -0.050 0.000 0.990 380 V HN 1.061 nan 8.190 nan 0.000 0.430 381 G N 3.636 112.405 108.800 -0.053 0.000 2.225 381 G HA2 0.017 3.993 3.960 0.028 0.000 0.267 381 G HA3 0.017 3.993 3.960 0.028 0.000 0.267 381 G C 1.185 176.041 174.900 -0.072 0.000 1.024 381 G CA 0.779 45.847 45.100 -0.053 0.000 0.784 381 G HN 2.304 nan 8.290 nan 0.000 0.507 382 G N -2.380 106.381 108.800 -0.064 0.000 2.179 382 G HA2 -0.183 3.793 3.960 0.028 0.000 0.260 382 G HA3 -0.183 3.793 3.960 0.028 0.000 0.260 382 G C 0.283 175.124 174.900 -0.099 0.000 0.977 382 G CA 0.550 45.617 45.100 -0.056 0.000 0.641 382 G HN 1.226 nan 8.290 nan 0.000 0.533 383 L N 1.200 122.329 121.223 -0.156 0.000 2.282 383 L HA 0.443 4.799 4.340 0.028 0.000 0.288 383 L C -1.981 174.771 176.870 -0.196 0.000 1.033 383 L CA -1.812 52.900 54.840 -0.214 0.000 0.807 383 L CB 1.136 43.021 42.059 -0.290 0.000 1.209 383 L HN -0.132 nan 8.230 nan 0.000 0.423 384 P HA 0.153 nan 4.420 nan 0.000 0.267 384 P C -0.672 176.585 177.300 -0.072 0.000 1.200 384 P CA 0.138 63.111 63.100 -0.211 0.000 0.772 384 P CB 0.725 32.230 31.700 -0.325 0.000 0.855 385 I N 1.923 122.466 120.570 -0.046 0.000 2.569 385 I HA 0.527 4.714 4.170 0.028 0.000 0.290 385 I C 0.557 176.674 176.117 0.001 0.000 1.088 385 I CA -0.161 61.140 61.300 0.001 0.000 1.047 385 I CB 1.709 39.704 38.000 -0.007 0.000 1.237 385 I HN 0.436 nan 8.210 nan 0.000 0.421 386 G N 4.679 113.491 108.800 0.021 0.000 2.730 386 G HA2 0.789 4.766 3.960 0.028 0.000 0.289 386 G HA3 0.789 4.766 3.960 0.028 0.000 0.289 386 G C -1.004 173.901 174.900 0.009 0.000 1.341 386 G CA -0.547 44.557 45.100 0.006 0.000 0.932 386 G HN 0.465 nan 8.290 nan 0.000 0.481 387 V N -2.453 117.452 119.914 -0.015 0.000 2.960 387 V HA 0.752 4.889 4.120 0.028 0.000 0.315 387 V C -0.491 175.571 176.094 -0.053 0.000 1.087 387 V CA -1.075 61.203 62.300 -0.037 0.000 0.982 387 V CB 1.712 33.498 31.823 -0.062 0.000 1.039 387 V HN 0.774 nan 8.190 nan 0.000 0.437 388 Q N 1.414 121.163 119.800 -0.085 0.000 2.325 388 Q HA 0.639 4.996 4.340 0.028 0.000 0.262 388 Q C -1.502 174.401 176.000 -0.161 0.000 0.968 388 Q CA -0.577 55.158 55.803 -0.114 0.000 0.877 388 Q CB 1.984 30.649 28.738 -0.123 0.000 1.253 388 Q HN 0.808 nan 8.270 nan 0.000 0.448 389 V N 6.502 126.339 119.914 -0.127 0.000 2.383 389 V HA 0.407 4.544 4.120 0.028 0.000 0.275 389 V C -0.181 175.826 176.094 -0.143 0.000 1.036 389 V CA -0.349 61.879 62.300 -0.120 0.000 0.889 389 V CB 1.109 32.896 31.823 -0.059 0.000 0.985 389 V HN 0.685 nan 8.190 nan 0.000 0.459 390 I N 4.487 124.955 120.570 -0.170 0.000 2.436 390 I HA 0.758 4.945 4.170 0.028 0.000 0.289 390 I C 0.322 176.466 176.117 0.044 0.000 1.010 390 I CA -0.349 60.871 61.300 -0.134 0.000 1.098 390 I CB 1.836 39.621 38.000 -0.359 0.000 1.266 390 I HN 0.658 nan 8.210 nan 0.000 0.434 391 A N 6.205 129.026 122.820 0.002 0.000 2.284 391 A HA 0.678 5.015 4.320 0.028 0.000 0.317 391 A C -0.087 177.264 177.584 -0.388 0.000 1.120 391 A CA -0.736 51.255 52.037 -0.076 0.000 0.900 391 A CB 1.006 19.933 19.000 -0.122 0.000 1.319 391 A HN 0.763 nan 8.150 nan 0.000 0.494 392 R N -0.351 119.688 120.500 -0.769 0.000 2.679 392 R HA 0.142 4.499 4.340 0.028 0.000 0.268 392 R C -0.594 175.546 176.300 -0.266 0.000 1.044 392 R CA -0.221 55.350 56.100 -0.881 0.000 1.105 392 R CB 0.069 29.973 30.300 -0.660 0.000 0.989 392 R HN 0.605 nan 8.270 nan 0.000 0.447 393 F N 3.148 122.968 119.950 -0.218 0.000 2.623 393 F HA 0.057 4.598 4.527 0.023 0.000 0.386 393 F C 1.313 177.089 175.800 -0.040 0.000 1.068 393 F CA 2.152 60.122 58.000 -0.051 0.000 1.265 393 F CB 0.434 39.442 39.000 0.013 0.000 1.026 393 F HN 0.854 nan 8.300 nan 0.000 0.568 394 G N 4.032 112.399 108.800 -0.721 0.000 2.225 394 G HA2 -0.359 3.618 3.960 0.028 0.000 0.254 394 G HA3 -0.359 3.618 3.960 0.028 0.000 0.254 394 G C 0.515 175.280 174.900 -0.225 0.000 0.988 394 G CA 0.283 45.103 45.100 -0.467 0.000 0.625 394 G HN 0.735 nan 8.290 nan 0.000 0.527 395 N N 1.110 119.711 118.700 -0.165 0.000 2.994 395 N HA 0.315 5.071 4.740 0.028 0.000 0.306 395 N C 0.438 175.929 175.510 -0.031 0.000 1.348 395 N CA 0.012 53.013 53.050 -0.081 0.000 1.109 395 N CB 0.161 38.627 38.487 -0.036 0.000 1.415 395 N HN 0.322 nan 8.380 nan 0.000 0.529 396 D N 1.403 121.784 120.400 -0.032 0.000 2.123 396 D HA -0.171 4.485 4.640 0.028 0.000 0.196 396 D C 2.084 178.489 176.300 0.175 0.000 0.992 396 D CA 0.951 55.005 54.000 0.091 0.000 0.833 396 D CB 0.026 40.963 40.800 0.228 0.000 0.954 396 D HN 0.362 nan 8.370 nan 0.000 0.455 397 A N 0.013 122.884 122.820 0.085 0.000 1.940 397 A HA -0.282 4.055 4.320 0.028 0.000 0.219 397 A C 2.029 179.719 177.584 0.176 0.000 1.176 397 A CA 1.863 53.964 52.037 0.107 0.000 0.631 397 A CB -0.979 17.943 19.000 -0.130 0.000 0.814 397 A HN 0.487 nan 8.150 nan 0.000 0.446 398 H N -0.947 118.129 119.070 0.009 0.000 2.395 398 H HA 0.058 4.615 4.556 0.002 0.000 0.299 398 H C 2.324 177.682 175.328 0.049 0.000 1.070 398 H CA 0.787 56.845 56.048 0.017 0.000 1.356 398 H CB 0.042 29.793 29.762 -0.018 0.000 1.401 398 H HN 0.483 nan 8.280 nan 0.000 0.524 399 A N 1.125 123.968 122.820 0.039 0.000 1.908 399 A HA -0.146 4.191 4.320 0.028 0.000 0.218 399 A C 2.480 180.094 177.584 0.050 0.000 1.181 399 A CA 1.262 53.281 52.037 -0.029 0.000 0.627 399 A CB -0.798 18.195 19.000 -0.012 0.000 0.818 399 A HN 0.420 nan 8.150 nan 0.000 0.445 400 L N -0.873 120.423 121.223 0.123 0.000 2.056 400 L HA -0.176 4.180 4.340 0.028 0.000 0.207 400 L C 3.099 180.127 176.870 0.263 0.000 1.078 400 L CA 0.979 55.918 54.840 0.165 0.000 0.749 400 L CB -0.574 41.601 42.059 0.192 0.000 0.901 400 L HN 0.438 nan 8.230 nan 0.000 0.433 401 A N -0.317 122.668 122.820 0.275 0.000 1.902 401 A HA -0.202 4.135 4.320 0.028 0.000 0.217 401 A C 2.364 180.117 177.584 0.281 0.000 1.181 401 A CA 2.424 54.642 52.037 0.301 0.000 0.623 401 A CB -0.879 18.277 19.000 0.260 0.000 0.818 401 A HN 0.395 nan 8.150 nan 0.000 0.443 402 T N 0.012 114.680 114.554 0.190 0.000 2.857 402 T HA 0.121 4.488 4.350 0.028 0.000 0.266 402 T C 2.215 177.069 174.700 0.258 0.000 1.048 402 T CA 1.188 63.393 62.100 0.175 0.000 1.139 402 T CB -0.356 68.492 68.868 -0.033 0.000 0.874 402 T HN 0.576 nan 8.240 nan 0.000 0.455 403 A N 1.207 124.136 122.820 0.182 0.000 1.902 403 A HA -0.123 4.213 4.320 0.028 0.000 0.217 403 A C 2.094 179.809 177.584 0.219 0.000 1.181 403 A CA 1.227 53.351 52.037 0.145 0.000 0.623 403 A CB -0.961 18.084 19.000 0.076 0.000 0.818 403 A HN 0.627 nan 8.150 nan 0.000 0.443 404 W N 0.214 121.556 121.300 0.069 0.000 2.355 404 W HA -0.216 4.461 4.660 0.029 0.000 0.309 404 W C 1.972 178.528 176.519 0.060 0.000 1.206 404 W CA 1.457 58.837 57.345 0.058 0.000 1.284 404 W CB -1.165 28.342 29.460 0.078 0.000 1.145 404 W HN 0.466 nan 8.180 nan 0.000 0.502 405 F N 0.820 120.908 119.950 0.228 0.000 2.126 405 F HA -0.237 4.323 4.527 0.055 0.000 0.299 405 F C 2.306 178.161 175.800 0.091 0.000 1.096 405 F CA 2.241 60.293 58.000 0.086 0.000 1.255 405 F CB -1.007 38.012 39.000 0.033 0.000 0.997 405 F HN -0.140 nan 8.300 nan 0.000 0.479 406 L N 0.217 121.335 121.223 -0.175 0.000 2.093 406 L HA -0.184 4.173 4.340 0.028 0.000 0.208 406 L C 2.368 179.118 176.870 -0.199 0.000 1.085 406 L CA 1.692 56.360 54.840 -0.287 0.000 0.755 406 L CB -0.491 41.559 42.059 -0.014 0.000 0.904 406 L HN 0.252 nan 8.230 nan 0.000 0.435 407 E N -0.239 119.931 120.200 -0.050 0.000 2.051 407 E HA -0.244 4.123 4.350 0.028 0.000 0.192 407 E C 1.671 178.249 176.600 -0.037 0.000 0.991 407 E CA 1.484 57.871 56.400 -0.021 0.000 0.799 407 E CB -0.096 29.622 29.700 0.029 0.000 0.748 407 E HN 0.541 nan 8.360 nan 0.000 0.449 408 D N 0.565 120.956 120.400 -0.015 0.000 2.144 408 D HA -0.100 4.557 4.640 0.028 0.000 0.200 408 D C 1.897 178.115 176.300 -0.137 0.000 0.978 408 D CA 1.141 55.122 54.000 -0.031 0.000 0.833 408 D CB -0.225 40.586 40.800 0.018 0.000 0.961 408 D HN 0.153 nan 8.370 nan 0.000 0.470 409 A N 0.804 123.438 122.820 -0.310 0.000 1.902 409 A HA -0.114 4.223 4.320 0.028 0.000 0.217 409 A C 2.366 179.846 177.584 -0.173 0.000 1.181 409 A CA 0.877 52.721 52.037 -0.322 0.000 0.623 409 A CB -0.769 17.874 19.000 -0.594 0.000 0.818 409 A HN 0.196 nan 8.150 nan 0.000 0.443 410 L N -0.812 120.322 121.223 -0.149 0.000 2.141 410 L HA -0.125 4.231 4.340 0.028 0.000 0.209 410 L C 2.771 179.606 176.870 -0.059 0.000 1.094 410 L CA 0.834 55.621 54.840 -0.088 0.000 0.763 410 L CB -0.362 41.652 42.059 -0.073 0.000 0.908 410 L HN 0.410 nan 8.230 nan 0.000 0.437 411 A N -1.023 121.765 122.820 -0.054 0.000 2.239 411 A HA -0.013 4.324 4.320 0.028 0.000 0.209 411 A C 0.619 178.186 177.584 -0.028 0.000 1.171 411 A CA 0.308 52.327 52.037 -0.030 0.000 0.768 411 A CB -0.203 18.788 19.000 -0.014 0.000 0.790 411 A HN 0.311 nan 8.150 nan 0.000 0.478 412 K N 0.000 120.375 120.400 -0.042 0.000 2.780 412 K HA 0.000 4.337 4.320 0.028 0.000 0.191 412 K CA 0.000 56.267 56.287 -0.033 0.000 0.838 412 K CB 0.000 32.488 32.500 -0.021 0.000 1.064 412 K HN 0.000 nan 8.250 nan 0.000 0.543