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 1is8_1_D DATA FIRST_RESID 48 DATA SEQUENCE RPRSEEDNEL NLPNLAAAYS SILRSLGEDP QRQGLLKTPW RAATAMQFFT DATA SEQUENCE KGYQETISDV LNDAIFDEDH DEMVIVKDID MFSMCEHHLV PFVGRVHIGY DATA SEQUENCE LPNKQVLGLS KLARIVEIYS RRLQVQERLT KQIAVAITEA LQPAGVGVVI DATA SEQUENCE EATHMCMVMR GXXKMNSKTV TSTMLGVFRE DPKTREEFLT LIRS 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 48 R HA 0.000 nan 4.340 nan 0.000 0.208 48 R C 0.000 176.304 176.300 0.007 0.000 0.893 48 R CA 0.000 56.102 56.100 0.004 0.000 0.921 48 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 49 P HA 0.156 nan 4.420 nan 0.000 0.272 49 P C -0.598 176.713 177.300 0.018 0.000 1.223 49 P CA -0.470 62.643 63.100 0.022 0.000 0.784 49 P CB 0.781 32.488 31.700 0.012 0.000 0.923 50 R N 1.072 121.592 120.500 0.034 0.000 2.679 50 R HA 0.246 4.586 4.340 -0.000 0.000 0.268 50 R C 0.292 176.604 176.300 0.020 0.000 1.044 50 R CA 0.160 56.276 56.100 0.026 0.000 1.105 50 R CB 0.287 30.618 30.300 0.052 0.000 0.989 50 R HN 0.763 nan 8.270 nan 0.000 0.447 51 S N 1.374 117.082 115.700 0.014 0.000 2.638 51 S HA 0.237 4.707 4.470 -0.000 0.000 0.302 51 S C 0.432 175.041 174.600 0.016 0.000 1.096 51 S CA -1.043 57.164 58.200 0.012 0.000 0.953 51 S CB 1.824 65.029 63.200 0.008 0.000 1.107 51 S HN 0.629 nan 8.310 nan 0.000 0.503 52 E N 0.905 121.114 120.200 0.015 0.000 2.209 52 E HA -0.175 4.175 4.350 -0.000 0.000 0.196 52 E C 1.644 178.256 176.600 0.020 0.000 0.993 52 E CA 1.197 57.608 56.400 0.019 0.000 0.819 52 E CB -0.182 29.528 29.700 0.017 0.000 0.745 52 E HN 0.880 nan 8.360 nan 0.000 0.477 53 E N 0.739 120.949 120.200 0.015 0.000 2.047 53 E HA -0.187 4.163 4.350 -0.000 0.000 0.191 53 E C 1.269 177.879 176.600 0.017 0.000 0.987 53 E CA 1.198 57.607 56.400 0.015 0.000 0.799 53 E CB 0.133 29.840 29.700 0.011 0.000 0.752 53 E HN 0.084 nan 8.360 nan 0.000 0.449 54 D N 0.769 121.178 120.400 0.014 0.000 2.116 54 D HA -0.194 4.446 4.640 -0.000 0.000 0.193 54 D C 1.687 177.999 176.300 0.020 0.000 0.998 54 D CA 1.053 55.060 54.000 0.012 0.000 0.836 54 D CB -0.545 40.260 40.800 0.007 0.000 0.951 54 D HN 0.215 nan 8.370 nan 0.000 0.449 55 N N 0.905 119.621 118.700 0.027 0.000 2.084 55 N HA -0.137 4.602 4.740 -0.000 0.000 0.190 55 N C 1.673 177.209 175.510 0.043 0.000 1.030 55 N CA 0.864 53.936 53.050 0.037 0.000 0.849 55 N CB -0.304 38.208 38.487 0.041 0.000 1.012 55 N HN 0.462 nan 8.380 nan 0.000 0.423 56 E N 0.654 120.878 120.200 0.040 0.000 2.110 56 E HA -0.068 4.282 4.350 -0.000 0.000 0.193 56 E C 2.008 178.636 176.600 0.048 0.000 0.988 56 E CA 0.620 57.048 56.400 0.047 0.000 0.804 56 E CB -0.136 29.586 29.700 0.036 0.000 0.745 56 E HN 0.325 nan 8.360 nan 0.000 0.458 57 L N 0.986 122.229 121.223 0.034 0.000 2.217 57 L HA -0.084 4.256 4.340 -0.000 0.000 0.211 57 L C 1.894 178.780 176.870 0.028 0.000 1.107 57 L CA 0.590 55.447 54.840 0.029 0.000 0.783 57 L CB -0.252 41.817 42.059 0.018 0.000 0.919 57 L HN 0.126 nan 8.230 nan 0.000 0.442 58 N N -0.270 118.446 118.700 0.026 0.000 2.356 58 N HA -0.025 4.715 4.740 -0.000 0.000 0.178 58 N C 1.798 177.323 175.510 0.024 0.000 1.075 58 N CA 0.279 53.339 53.050 0.017 0.000 0.889 58 N CB 0.347 38.839 38.487 0.008 0.000 0.999 58 N HN 0.138 nan 8.380 nan 0.000 0.464 59 L N 2.566 123.819 121.223 0.051 0.000 2.021 59 L HA -0.102 4.238 4.340 -0.000 0.000 0.215 59 L C -0.931 175.960 176.870 0.035 0.000 1.074 59 L CA 2.228 57.111 54.840 0.070 0.000 0.760 59 L CB -1.323 40.820 42.059 0.140 0.000 0.889 59 L HN 0.027 nan 8.230 nan 0.000 0.433 60 P HA -0.111 nan 4.420 nan 0.000 0.216 60 P C 1.145 178.416 177.300 -0.049 0.000 1.150 60 P CA 1.450 64.577 63.100 0.045 0.000 0.837 60 P CB -0.166 31.593 31.700 0.098 0.000 0.786 61 N N -0.632 118.048 118.700 -0.034 0.000 2.106 61 N HA -0.089 4.651 4.740 -0.000 0.000 0.188 61 N C 1.800 177.251 175.510 -0.099 0.000 1.029 61 N CA 1.135 54.150 53.050 -0.059 0.000 0.848 61 N CB -0.773 37.690 38.487 -0.041 0.000 1.007 61 N HN 0.187 nan 8.380 nan 0.000 0.423 62 L N 1.192 122.367 121.223 -0.080 0.000 1.994 62 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 62 L C 2.646 179.459 176.870 -0.096 0.000 1.071 62 L CA 1.226 56.020 54.840 -0.077 0.000 0.745 62 L CB -0.661 41.417 42.059 0.031 0.000 0.892 62 L HN 0.100 nan 8.230 nan 0.000 0.431 63 A N 0.165 122.861 122.820 -0.206 0.000 1.903 63 A HA -0.301 4.019 4.320 -0.000 0.000 0.219 63 A C 2.523 179.891 177.584 -0.361 0.000 1.191 63 A CA 2.286 54.036 52.037 -0.479 0.000 0.638 63 A CB -0.938 17.376 19.000 -1.143 0.000 0.823 63 A HN 0.454 nan 8.150 nan 0.000 0.451 64 A N -0.369 122.289 122.820 -0.271 0.000 1.883 64 A HA 0.114 4.433 4.320 -0.000 0.000 0.217 64 A C 2.555 180.047 177.584 -0.152 0.000 1.186 64 A CA 2.434 54.362 52.037 -0.181 0.000 0.624 64 A CB -1.149 17.781 19.000 -0.117 0.000 0.822 64 A HN 1.204 nan 8.150 nan 0.000 0.444 65 A N -1.430 121.278 122.820 -0.187 0.000 1.883 65 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 65 A C 2.121 179.551 177.584 -0.257 0.000 1.186 65 A CA 1.624 53.517 52.037 -0.240 0.000 0.624 65 A CB -0.894 17.902 19.000 -0.340 0.000 0.822 65 A HN 0.633 nan 8.150 nan 0.000 0.444 66 Y N -0.422 119.808 120.300 -0.117 0.000 2.181 66 Y HA -0.168 4.381 4.550 -0.000 0.000 0.288 66 Y C 3.190 179.033 175.900 -0.095 0.000 1.146 66 Y CA 1.427 59.467 58.100 -0.099 0.000 1.164 66 Y CB -0.186 38.202 38.460 -0.120 0.000 0.982 66 Y HN 0.375 nan 8.280 nan 0.000 0.515 67 S N -0.931 114.769 115.700 -0.000 0.000 2.382 67 S HA -0.237 4.232 4.470 -0.000 0.000 0.228 67 S C 2.368 176.961 174.600 -0.011 0.000 1.027 67 S CA 1.440 59.627 58.200 -0.022 0.000 0.991 67 S CB -0.584 62.570 63.200 -0.076 0.000 0.823 67 S HN 0.469 nan 8.310 nan 0.000 0.469 68 S N 0.665 116.344 115.700 -0.035 0.000 2.368 68 S HA -0.003 4.467 4.470 -0.000 0.000 0.224 68 S C 1.804 176.396 174.600 -0.013 0.000 1.029 68 S CA 1.289 59.470 58.200 -0.031 0.000 0.988 68 S CB -0.539 62.628 63.200 -0.054 0.000 0.838 68 S HN 0.611 nan 8.310 nan 0.000 0.462 69 I N 1.057 121.621 120.570 -0.010 0.000 2.208 69 I HA -0.173 3.996 4.170 -0.000 0.000 0.245 69 I C 2.184 178.327 176.117 0.043 0.000 1.097 69 I CA 0.733 62.045 61.300 0.020 0.000 1.363 69 I CB -0.360 37.670 38.000 0.050 0.000 1.051 69 I HN 0.306 nan 8.210 nan 0.000 0.413 70 L N 0.628 121.883 121.223 0.052 0.000 2.012 70 L HA -0.214 4.125 4.340 -0.000 0.000 0.210 70 L C 2.628 179.517 176.870 0.031 0.000 1.073 70 L CA 1.858 56.726 54.840 0.046 0.000 0.748 70 L CB -0.900 41.185 42.059 0.043 0.000 0.891 70 L HN 0.150 nan 8.230 nan 0.000 0.431 71 R N -1.331 119.182 120.500 0.022 0.000 2.073 71 R HA -0.098 4.242 4.340 -0.000 0.000 0.234 71 R C 2.175 178.485 176.300 0.015 0.000 1.134 71 R CA 1.530 57.640 56.100 0.016 0.000 0.952 71 R CB -0.585 29.721 30.300 0.010 0.000 0.850 71 R HN 0.287 nan 8.270 nan 0.000 0.433 72 S N 1.158 116.866 115.700 0.013 0.000 2.465 72 S HA -0.056 4.413 4.470 -0.000 0.000 0.241 72 S C 1.766 176.377 174.600 0.018 0.000 1.000 72 S CA 0.865 59.072 58.200 0.012 0.000 0.964 72 S CB -0.100 63.104 63.200 0.007 0.000 0.763 72 S HN 0.246 nan 8.310 nan 0.000 0.512 73 L N -0.026 121.211 121.223 0.024 0.000 2.446 73 L HA 0.218 4.558 4.340 -0.000 0.000 0.219 73 L C 1.795 178.679 176.870 0.023 0.000 1.116 73 L CA 0.564 55.420 54.840 0.027 0.000 0.844 73 L CB -0.234 41.846 42.059 0.035 0.000 0.970 73 L HN 0.505 nan 8.230 nan 0.000 0.457 74 G N -0.596 108.216 108.800 0.021 0.000 2.168 74 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.197 74 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.197 74 G C 0.151 175.063 174.900 0.019 0.000 0.997 74 G CA -0.434 44.677 45.100 0.018 0.000 0.658 74 G HN 0.185 nan 8.290 nan 0.000 0.513 75 E N 0.279 120.492 120.200 0.022 0.000 2.292 75 E HA 0.444 4.794 4.350 -0.000 0.000 0.258 75 E C -0.866 175.748 176.600 0.022 0.000 1.115 75 E CA -0.480 55.934 56.400 0.023 0.000 0.929 75 E CB 1.142 30.858 29.700 0.026 0.000 1.161 75 E HN 0.150 nan 8.360 nan 0.000 0.453 76 D N 1.069 121.483 120.400 0.023 0.000 2.454 76 D HA 0.236 4.875 4.640 -0.000 0.000 0.225 76 D C -2.083 174.235 176.300 0.029 0.000 1.081 76 D CA -2.313 51.701 54.000 0.024 0.000 0.864 76 D CB 1.217 42.030 40.800 0.021 0.000 1.040 76 D HN -0.089 nan 8.370 nan 0.000 0.517 77 P HA -0.115 nan 4.420 nan 0.000 0.227 77 P C 0.782 178.112 177.300 0.050 0.000 1.145 77 P CA 0.841 63.966 63.100 0.041 0.000 0.769 77 P CB 0.413 32.136 31.700 0.038 0.000 0.769 78 Q N -1.418 118.406 119.800 0.041 0.000 2.354 78 Q HA 0.088 4.428 4.340 -0.000 0.000 0.203 78 Q C 0.575 176.596 176.000 0.035 0.000 0.933 78 Q CA 0.308 56.135 55.803 0.040 0.000 0.901 78 Q CB -0.221 28.536 28.738 0.032 0.000 1.007 78 Q HN 0.247 nan 8.270 nan 0.000 0.495 79 R N 0.758 121.276 120.500 0.030 0.000 2.678 79 R HA -0.106 4.233 4.340 -0.000 0.000 0.264 79 R C 1.040 177.356 176.300 0.027 0.000 0.995 79 R CA 0.329 56.444 56.100 0.025 0.000 1.098 79 R CB 0.207 30.520 30.300 0.023 0.000 0.949 79 R HN 0.380 nan 8.270 nan 0.000 0.422 80 Q N 1.243 121.056 119.800 0.021 0.000 2.096 80 Q HA -0.153 4.187 4.340 -0.000 0.000 0.204 80 Q C 2.118 178.130 176.000 0.021 0.000 0.982 80 Q CA 1.822 57.636 55.803 0.019 0.000 0.850 80 Q CB -0.175 28.570 28.738 0.012 0.000 0.901 80 Q HN 0.919 nan 8.270 nan 0.000 0.422 81 G N 0.013 108.824 108.800 0.019 0.000 2.509 81 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.218 81 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.218 81 G C 1.144 176.058 174.900 0.024 0.000 1.124 81 G CA 0.406 45.516 45.100 0.017 0.000 0.776 81 G HN 0.133 nan 8.290 nan 0.000 0.547 82 L N -0.170 121.072 121.223 0.033 0.000 2.609 82 L HA 0.434 4.773 4.340 -0.000 0.000 0.230 82 L C 2.486 179.397 176.870 0.068 0.000 1.087 82 L CA 0.221 55.086 54.840 0.042 0.000 0.874 82 L CB -0.222 41.859 42.059 0.037 0.000 1.114 82 L HN 0.104 nan 8.230 nan 0.000 0.488 83 L N -0.287 120.980 121.223 0.072 0.000 1.991 83 L HA -0.331 4.009 4.340 -0.000 0.000 0.221 83 L C 1.898 178.877 176.870 0.180 0.000 1.079 83 L CA 1.694 56.598 54.840 0.107 0.000 0.778 83 L CB -0.394 41.708 42.059 0.071 0.000 0.893 83 L HN 0.178 nan 8.230 nan 0.000 0.437 84 K N -1.067 119.420 120.400 0.146 0.000 2.487 84 K HA 0.010 4.329 4.320 -0.000 0.000 0.192 84 K C 1.777 178.516 176.600 0.231 0.000 1.027 84 K CA 0.418 56.837 56.287 0.219 0.000 1.054 84 K CB -0.090 32.470 32.500 0.099 0.000 0.824 84 K HN 0.191 nan 8.250 nan 0.000 0.510 85 T N 1.440 116.071 114.554 0.128 0.000 2.699 85 T HA -0.126 4.223 4.350 -0.000 0.000 0.268 85 T C -1.013 173.684 174.700 -0.006 0.000 1.036 85 T CA 1.337 63.463 62.100 0.044 0.000 1.147 85 T CB -0.843 68.034 68.868 0.014 0.000 0.862 85 T HN 0.144 nan 8.240 nan 0.000 0.446 86 P HA -0.095 nan 4.420 nan 0.000 0.218 86 P C 1.168 178.300 177.300 -0.280 0.000 1.148 86 P CA 0.948 63.940 63.100 -0.181 0.000 0.822 86 P CB -0.087 31.389 31.700 -0.374 0.000 0.784 87 W N -0.639 120.656 121.300 -0.009 0.000 2.481 87 W HA 0.102 4.762 4.660 -0.000 0.000 0.293 87 W C 2.270 178.748 176.519 -0.068 0.000 1.201 87 W CA 0.714 58.047 57.345 -0.019 0.000 1.328 87 W CB -0.697 28.753 29.460 -0.016 0.000 1.112 87 W HN -0.033 nan 8.180 nan 0.000 0.546 88 R N 0.309 120.880 120.500 0.119 0.000 2.092 88 R HA -0.081 4.259 4.340 -0.000 0.000 0.231 88 R C 2.388 178.605 176.300 -0.140 0.000 1.119 88 R CA 1.524 57.619 56.100 -0.007 0.000 0.970 88 R CB -0.612 29.681 30.300 -0.011 0.000 0.864 88 R HN -0.011 nan 8.270 nan 0.000 0.440 89 A N 1.165 123.834 122.820 -0.252 0.000 1.873 89 A HA -0.045 4.275 4.320 -0.000 0.000 0.215 89 A C 2.358 179.646 177.584 -0.493 0.000 1.186 89 A CA 1.470 53.185 52.037 -0.537 0.000 0.616 89 A CB -0.591 17.807 19.000 -1.003 0.000 0.823 89 A HN 0.367 nan 8.150 nan 0.000 0.442 90 A N -0.836 121.828 122.820 -0.260 0.000 1.902 90 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 90 A C 2.311 179.879 177.584 -0.027 0.000 1.181 90 A CA 2.367 54.411 52.037 0.012 0.000 0.623 90 A CB -1.310 17.712 19.000 0.036 0.000 0.818 90 A HN 0.427 nan 8.150 nan 0.000 0.443 91 T N 0.292 114.817 114.554 -0.047 0.000 2.746 91 T HA -0.002 4.348 4.350 -0.000 0.000 0.267 91 T C 2.242 176.849 174.700 -0.155 0.000 1.039 91 T CA 1.561 63.634 62.100 -0.046 0.000 1.142 91 T CB -0.488 68.368 68.868 -0.020 0.000 0.866 91 T HN 0.604 nan 8.240 nan 0.000 0.444 92 A N 1.539 124.187 122.820 -0.286 0.000 1.883 92 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 92 A C 2.253 179.284 177.584 -0.922 0.000 1.186 92 A CA 2.049 53.719 52.037 -0.610 0.000 0.624 92 A CB -0.719 17.968 19.000 -0.522 0.000 0.822 92 A HN 0.422 nan 8.150 nan 0.000 0.444 93 M N -0.126 119.204 119.600 -0.450 0.000 2.279 93 M HA -0.143 4.337 4.480 -0.000 0.000 0.264 93 M C 1.985 178.254 176.300 -0.052 0.000 1.062 93 M CA 1.666 56.868 55.300 -0.163 0.000 1.099 93 M CB -0.572 32.101 32.600 0.122 0.000 1.394 93 M HN 0.531 nan 8.290 nan 0.000 0.426 94 Q N -1.590 118.179 119.800 -0.052 0.000 2.123 94 Q HA -0.132 4.208 4.340 -0.000 0.000 0.199 94 Q C 1.988 178.002 176.000 0.024 0.000 0.966 94 Q CA 1.530 57.349 55.803 0.026 0.000 0.845 94 Q CB -0.357 28.404 28.738 0.039 0.000 0.907 94 Q HN 0.585 nan 8.270 nan 0.000 0.439 95 F N 0.678 120.518 119.950 -0.184 0.000 2.102 95 F HA -0.180 4.347 4.527 -0.000 0.000 0.298 95 F C 1.670 177.493 175.800 0.037 0.000 1.105 95 F CA 1.423 59.351 58.000 -0.120 0.000 1.239 95 F CB -0.322 38.548 39.000 -0.217 0.000 0.991 95 F HN -0.017 nan 8.300 nan 0.000 0.474 96 F N -0.142 119.864 119.950 0.094 0.000 2.307 96 F HA -0.183 4.344 4.527 -0.000 0.000 0.301 96 F C 1.868 177.609 175.800 -0.098 0.000 1.076 96 F CA 0.892 58.888 58.000 -0.007 0.000 1.383 96 F CB -0.652 38.394 39.000 0.076 0.000 1.055 96 F HN 0.102 nan 8.300 nan 0.000 0.526 97 T N -2.733 111.881 114.554 0.100 0.000 3.228 97 T HA 0.098 4.448 4.350 -0.000 0.000 0.278 97 T C 1.073 175.759 174.700 -0.023 0.000 1.014 97 T CA -0.593 61.533 62.100 0.044 0.000 0.904 97 T CB -0.243 68.803 68.868 0.295 0.000 1.110 97 T HN 0.348 nan 8.240 nan 0.000 0.541 98 K N 0.881 121.202 120.400 -0.131 0.000 2.574 98 K HA 0.140 4.459 4.320 -0.000 0.000 0.193 98 K C 1.986 178.485 176.600 -0.169 0.000 1.035 98 K CA 0.765 56.971 56.287 -0.135 0.000 0.982 98 K CB -0.526 31.834 32.500 -0.233 0.000 0.795 98 K HN 0.321 nan 8.250 nan 0.000 0.491 99 G N 0.374 109.011 108.800 -0.272 0.000 2.572 99 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.216 99 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.216 99 G C 0.846 175.579 174.900 -0.278 0.000 1.133 99 G CA 0.077 44.982 45.100 -0.325 0.000 0.791 99 G HN 0.364 nan 8.290 nan 0.000 0.538 100 Y N 1.007 121.255 120.300 -0.087 0.000 2.352 100 Y HA -0.091 4.459 4.550 -0.000 0.000 0.292 100 Y C 2.874 178.735 175.900 -0.064 0.000 1.136 100 Y CA 1.147 59.209 58.100 -0.063 0.000 1.227 100 Y CB 0.171 38.612 38.460 -0.031 0.000 0.991 100 Y HN 0.348 nan 8.280 nan 0.000 0.545 101 Q N 0.864 120.709 119.800 0.076 0.000 2.253 101 Q HA 0.159 4.499 4.340 -0.000 0.000 0.210 101 Q C -0.648 175.340 176.000 -0.020 0.000 0.907 101 Q CA 0.306 56.125 55.803 0.027 0.000 0.948 101 Q CB -0.076 28.674 28.738 0.020 0.000 1.033 101 Q HN 0.456 nan 8.270 nan 0.000 0.471 102 E N 0.642 120.811 120.200 -0.052 0.000 2.446 102 E HA 0.474 4.823 4.350 -0.000 0.000 0.276 102 E C -1.080 175.456 176.600 -0.107 0.000 0.969 102 E CA -0.758 55.591 56.400 -0.085 0.000 0.800 102 E CB 2.161 31.788 29.700 -0.122 0.000 1.341 102 E HN 0.300 nan 8.360 nan 0.000 0.460 103 T N -2.416 112.079 114.554 -0.099 0.000 2.868 103 T HA 0.352 4.702 4.350 -0.000 0.000 0.306 103 T C 0.725 175.379 174.700 -0.075 0.000 1.224 103 T CA -0.809 61.239 62.100 -0.087 0.000 1.012 103 T CB 1.013 69.862 68.868 -0.032 0.000 1.221 103 T HN 0.616 nan 8.240 nan 0.000 0.499 104 I N 1.126 121.673 120.570 -0.037 0.000 2.423 104 I HA -0.198 3.972 4.170 -0.000 0.000 0.254 104 I C 2.081 178.193 176.117 -0.008 0.000 1.151 104 I CA 1.532 62.833 61.300 0.002 0.000 1.421 104 I CB -0.223 37.823 38.000 0.076 0.000 1.079 104 I HN 0.776 nan 8.210 nan 0.000 0.431 105 S N 1.079 116.773 115.700 -0.009 0.000 2.359 105 S HA -0.231 4.238 4.470 -0.000 0.000 0.224 105 S C 1.483 176.071 174.600 -0.020 0.000 1.035 105 S CA 1.782 59.974 58.200 -0.012 0.000 1.018 105 S CB -0.523 62.671 63.200 -0.010 0.000 0.876 105 S HN 0.574 nan 8.310 nan 0.000 0.448 106 D N 0.839 121.224 120.400 -0.026 0.000 2.271 106 D HA -0.077 4.562 4.640 -0.000 0.000 0.207 106 D C 1.769 178.054 176.300 -0.026 0.000 0.983 106 D CA 0.905 54.889 54.000 -0.027 0.000 0.878 106 D CB -0.163 40.617 40.800 -0.033 0.000 0.920 106 D HN 0.345 nan 8.370 nan 0.000 0.479 107 V N 0.236 120.133 119.914 -0.027 0.000 2.788 107 V HA -0.057 4.062 4.120 -0.000 0.000 0.241 107 V C 2.203 178.282 176.094 -0.025 0.000 1.083 107 V CA 0.034 62.320 62.300 -0.023 0.000 1.103 107 V CB -0.311 31.500 31.823 -0.021 0.000 0.800 107 V HN 0.027 nan 8.190 nan 0.000 0.476 108 L N 2.602 123.811 121.223 -0.024 0.000 2.071 108 L HA -0.354 3.986 4.340 -0.000 0.000 0.244 108 L C 2.682 179.527 176.870 -0.043 0.000 1.107 108 L CA 3.037 57.860 54.840 -0.030 0.000 0.838 108 L CB -1.028 41.017 42.059 -0.024 0.000 0.936 108 L HN 0.687 nan 8.230 nan 0.000 0.445 109 N N -0.780 117.894 118.700 -0.044 0.000 2.005 109 N HA -0.254 4.486 4.740 -0.000 0.000 0.199 109 N C 1.236 176.697 175.510 -0.082 0.000 1.054 109 N CA 1.970 54.985 53.050 -0.058 0.000 0.864 109 N CB -1.578 36.880 38.487 -0.048 0.000 1.063 109 N HN 0.527 nan 8.380 nan 0.000 0.428 110 D N 1.846 122.203 120.400 -0.071 0.000 1.592 110 D HA -0.230 4.410 4.640 -0.000 0.000 0.613 110 D C 0.504 176.711 176.300 -0.154 0.000 0.869 110 D CA 2.261 56.211 54.000 -0.084 0.000 1.669 110 D CB -0.851 39.922 40.800 -0.044 0.000 1.095 110 D HN 0.649 nan 8.370 nan 0.000 0.363 111 A N 0.520 123.269 122.820 -0.118 0.000 2.506 111 A HA 0.515 4.834 4.320 -0.000 0.000 0.320 111 A C 0.110 177.614 177.584 -0.133 0.000 1.424 111 A CA -0.151 51.775 52.037 -0.186 0.000 1.044 111 A CB -0.251 18.820 19.000 0.119 0.000 1.140 111 A HN 0.335 nan 8.150 nan 0.000 0.538 112 I N 3.794 124.171 120.570 -0.321 0.000 2.714 112 I HA 0.203 4.373 4.170 -0.000 0.000 0.274 112 I C -1.153 174.867 176.117 -0.161 0.000 1.261 112 I CA -0.227 61.007 61.300 -0.111 0.000 1.008 112 I CB 0.522 38.472 38.000 -0.084 0.000 1.289 112 I HN 0.467 nan 8.210 nan 0.000 0.529 113 F N 2.442 122.402 119.950 0.016 0.000 2.380 113 F HA 0.268 4.795 4.527 -0.000 0.000 0.325 113 F C 1.024 176.843 175.800 0.032 0.000 1.136 113 F CA -0.387 57.625 58.000 0.021 0.000 1.171 113 F CB 0.492 39.504 39.000 0.020 0.000 1.230 113 F HN 0.266 nan 8.300 nan 0.000 0.554 114 D N 1.719 122.246 120.400 0.211 0.000 2.462 114 D HA 0.071 4.711 4.640 -0.000 0.000 0.249 114 D C -0.029 176.353 176.300 0.137 0.000 1.117 114 D CA -0.037 54.050 54.000 0.144 0.000 0.900 114 D CB 0.617 41.471 40.800 0.089 0.000 1.039 114 D HN 0.477 nan 8.370 nan 0.000 0.516 115 E N 1.842 122.126 120.200 0.140 0.000 2.403 115 E HA -0.010 4.339 4.350 -0.000 0.000 0.188 115 E C -0.021 176.656 176.600 0.129 0.000 1.056 115 E CA -0.115 56.351 56.400 0.109 0.000 0.892 115 E CB -0.168 29.572 29.700 0.067 0.000 1.049 115 E HN 0.612 nan 8.360 nan 0.000 0.465 116 D N 0.578 121.053 120.400 0.125 0.000 2.701 116 D HA -0.260 4.380 4.640 -0.000 0.000 0.235 116 D C -0.504 175.882 176.300 0.143 0.000 1.155 116 D CA 0.645 54.710 54.000 0.109 0.000 0.649 116 D CB -1.238 39.608 40.800 0.077 0.000 1.050 116 D HN 0.260 nan 8.370 nan 0.000 0.425 117 H N 0.261 119.366 119.070 0.059 0.000 2.525 117 H HA 0.462 5.018 4.556 -0.000 0.000 0.339 117 H C 0.471 175.833 175.328 0.057 0.000 1.109 117 H CA 0.099 56.178 56.048 0.052 0.000 1.352 117 H CB 1.041 30.838 29.762 0.058 0.000 1.461 117 H HN 0.269 nan 8.280 nan 0.000 0.533 118 D N 1.217 121.382 120.400 -0.391 0.000 2.692 118 D HA 0.168 4.807 4.640 -0.000 0.000 0.290 118 D C -0.480 175.647 176.300 -0.287 0.000 1.455 118 D CA -0.398 53.469 54.000 -0.221 0.000 0.796 118 D CB 0.241 40.978 40.800 -0.106 0.000 1.131 118 D HN 0.439 nan 8.370 nan 0.000 0.467 119 E N 0.096 119.977 120.200 -0.533 0.000 2.336 119 E HA 0.316 4.666 4.350 -0.000 0.000 0.267 119 E C -0.554 175.985 176.600 -0.102 0.000 0.906 119 E CA -1.320 54.915 56.400 -0.275 0.000 0.781 119 E CB 2.297 31.842 29.700 -0.259 0.000 1.261 119 E HN 0.118 nan 8.360 nan 0.000 0.436 120 M N 2.113 121.690 119.600 -0.038 0.000 2.261 120 M HA 0.014 4.493 4.480 -0.000 0.000 0.350 120 M C -1.231 175.042 176.300 -0.046 0.000 1.343 120 M CA 0.440 55.727 55.300 -0.022 0.000 1.003 120 M CB 0.209 32.815 32.600 0.011 0.000 1.848 120 M HN 0.192 nan 8.290 nan 0.000 0.456 121 V N 7.303 127.064 119.914 -0.254 0.000 2.540 121 V HA 0.575 4.695 4.120 -0.000 0.000 0.302 121 V C -0.301 175.630 176.094 -0.270 0.000 1.035 121 V CA -0.659 61.453 62.300 -0.312 0.000 0.873 121 V CB 1.969 33.447 31.823 -0.574 0.000 0.992 121 V HN 0.774 nan 8.190 nan 0.000 0.428 122 I N 4.045 124.589 120.570 -0.043 0.000 2.647 122 I HA 0.623 4.793 4.170 -0.000 0.000 0.295 122 I C -1.146 175.041 176.117 0.117 0.000 1.078 122 I CA -0.955 60.409 61.300 0.107 0.000 1.048 122 I CB 2.559 40.688 38.000 0.215 0.000 1.239 122 I HN 0.262 nan 8.210 nan 0.000 0.421 123 V N 5.816 125.834 119.914 0.173 0.000 2.482 123 V HA 0.384 4.504 4.120 -0.000 0.000 0.295 123 V C -0.369 175.839 176.094 0.191 0.000 1.026 123 V CA -0.688 61.701 62.300 0.148 0.000 0.856 123 V CB 1.706 33.611 31.823 0.137 0.000 1.001 123 V HN 0.782 nan 8.190 nan 0.000 0.424 124 K N 1.889 122.399 120.400 0.183 0.000 2.352 124 K HA 0.682 5.002 4.320 -0.000 0.000 0.240 124 K C -0.630 176.104 176.600 0.222 0.000 1.017 124 K CA -0.754 55.715 56.287 0.304 0.000 0.851 124 K CB 1.629 34.276 32.500 0.245 0.000 1.261 124 K HN 0.368 nan 8.250 nan 0.000 0.451 125 D N 0.431 121.006 120.400 0.292 0.000 2.699 125 D HA -0.155 4.484 4.640 -0.000 0.000 0.239 125 D C -0.718 175.578 176.300 -0.007 0.000 1.136 125 D CA 0.872 54.938 54.000 0.110 0.000 0.668 125 D CB -1.163 39.710 40.800 0.122 0.000 1.060 125 D HN 0.494 nan 8.370 nan 0.000 0.429 126 I N 1.238 121.761 120.570 -0.078 0.000 2.322 126 I HA 0.044 4.214 4.170 -0.000 0.000 0.292 126 I C 0.962 176.977 176.117 -0.170 0.000 1.060 126 I CA -0.367 60.884 61.300 -0.082 0.000 1.309 126 I CB 0.702 38.664 38.000 -0.064 0.000 1.415 126 I HN -0.186 nan 8.210 nan 0.000 0.492 127 D N 7.814 128.115 120.400 -0.166 0.000 2.414 127 D HA 0.323 4.963 4.640 -0.000 0.000 0.242 127 D C -0.171 175.788 176.300 -0.568 0.000 1.129 127 D CA 0.326 54.120 54.000 -0.344 0.000 0.885 127 D CB 1.317 41.986 40.800 -0.219 0.000 1.198 127 D HN 0.359 nan 8.370 nan 0.000 0.437 128 M N 0.501 119.571 119.600 -0.883 0.000 2.433 128 M HA 0.629 5.109 4.480 -0.000 0.000 0.290 128 M C -2.090 173.522 176.300 -1.146 0.000 1.173 128 M CA -0.717 54.084 55.300 -0.830 0.000 0.905 128 M CB 1.739 34.100 32.600 -0.399 0.000 1.692 128 M HN 0.038 nan 8.290 nan 0.000 0.462 129 F N 0.573 120.394 119.950 -0.215 0.000 2.539 129 F HA 0.867 5.394 4.527 -0.000 0.000 0.318 129 F C 0.161 175.705 175.800 -0.427 0.000 1.135 129 F CA -0.597 57.218 58.000 -0.308 0.000 0.915 129 F CB 2.095 40.961 39.000 -0.223 0.000 1.176 129 F HN 0.888 nan 8.300 nan 0.000 0.440 130 S N 2.480 117.841 115.700 -0.565 0.000 2.806 130 S HA 0.805 5.275 4.470 -0.000 0.000 0.306 130 S C -1.358 172.876 174.600 -0.609 0.000 1.167 130 S CA -0.711 57.077 58.200 -0.686 0.000 0.847 130 S CB 1.456 63.991 63.200 -1.109 0.000 1.216 130 S HN 0.496 nan 8.310 nan 0.000 0.532 131 M N 1.964 121.378 119.600 -0.310 0.000 2.321 131 M HA 0.341 4.821 4.480 -0.000 0.000 0.315 131 M C -0.649 175.817 176.300 0.277 0.000 1.052 131 M CA -0.433 54.867 55.300 -0.000 0.000 0.936 131 M CB 0.918 33.560 32.600 0.070 0.000 1.639 131 M HN 0.806 nan 8.290 nan 0.000 0.433 132 C N 4.558 124.097 119.300 0.398 0.000 2.651 132 C HA 0.068 4.527 4.460 -0.000 0.000 0.410 132 C C 1.743 176.838 174.990 0.175 0.000 1.372 132 C CA 0.062 59.295 59.018 0.359 0.000 1.707 132 C CB -0.671 27.293 27.740 0.372 0.000 2.501 132 C HN 1.021 nan 8.230 nan 0.000 0.598 133 E N 2.361 122.571 120.200 0.017 0.000 2.418 133 E HA -0.164 4.186 4.350 -0.000 0.000 0.197 133 E C 0.916 177.512 176.600 -0.006 0.000 1.026 133 E CA 1.324 57.718 56.400 -0.009 0.000 0.862 133 E CB -0.177 29.500 29.700 -0.039 0.000 0.799 133 E HN 0.970 nan 8.360 nan 0.000 0.518 134 H N -0.909 118.194 119.070 0.054 0.000 2.465 134 H HA 0.118 4.673 4.556 -0.000 0.000 0.289 134 H C 0.909 176.054 175.328 -0.304 0.000 1.022 134 H CA 1.206 57.172 56.048 -0.136 0.000 1.340 134 H CB 0.273 29.917 29.762 -0.196 0.000 1.437 134 H HN 0.311 nan 8.280 nan 0.000 0.539 135 H N -0.735 118.450 119.070 0.192 0.000 3.046 135 H HA 0.269 4.825 4.556 -0.000 0.000 0.262 135 H C 0.187 175.596 175.328 0.136 0.000 1.044 135 H CA -0.027 56.108 56.048 0.146 0.000 1.209 135 H CB 0.948 30.791 29.762 0.135 0.000 1.507 135 H HN 0.000 nan 8.280 nan 0.000 0.507 136 L N 0.726 122.093 121.223 0.240 0.000 3.717 136 L HA -0.176 4.163 4.340 -0.000 0.000 0.411 136 L C -1.094 175.901 176.870 0.208 0.000 1.233 136 L CA -0.074 54.891 54.840 0.208 0.000 0.917 136 L CB -1.834 40.336 42.059 0.186 0.000 1.902 136 L HN 0.062 nan 8.230 nan 0.000 0.894 137 V N 0.090 120.134 119.914 0.216 0.000 2.555 137 V HA 0.545 4.665 4.120 -0.000 0.000 0.302 137 V C -1.734 174.448 176.094 0.145 0.000 1.038 137 V CA -1.284 61.112 62.300 0.160 0.000 0.887 137 V CB 2.226 34.137 31.823 0.146 0.000 0.991 137 V HN -0.037 nan 8.190 nan 0.000 0.434 138 P HA 0.269 nan 4.420 nan 0.000 0.275 138 P C -1.151 176.181 177.300 0.053 0.000 1.228 138 P CA -0.082 62.998 63.100 -0.032 0.000 0.786 138 P CB 0.619 32.199 31.700 -0.199 0.000 0.927 139 F N 1.083 120.952 119.950 -0.136 0.000 2.467 139 F HA 0.675 5.202 4.527 -0.001 0.000 0.336 139 F C -1.056 174.616 175.800 -0.212 0.000 1.123 139 F CA -1.391 56.445 58.000 -0.274 0.000 0.964 139 F CB 1.066 39.653 39.000 -0.688 0.000 1.136 139 F HN -0.005 nan 8.300 nan 0.000 0.447 140 V N 3.039 122.920 119.914 -0.055 0.000 2.815 140 V HA 1.020 5.140 4.120 -0.000 0.000 0.314 140 V C 0.204 176.240 176.094 -0.096 0.000 1.064 140 V CA -0.057 62.178 62.300 -0.108 0.000 0.952 140 V CB 1.122 32.955 31.823 0.017 0.000 1.020 140 V HN 1.336 nan 8.190 nan 0.000 0.439 141 G N 2.869 111.547 108.800 -0.204 0.000 2.393 141 G HA2 0.490 4.450 3.960 -0.000 0.000 0.264 141 G HA3 0.490 4.450 3.960 -0.000 0.000 0.264 141 G C -1.618 173.141 174.900 -0.235 0.000 1.221 141 G CA -0.882 44.127 45.100 -0.151 0.000 0.912 141 G HN 0.548 nan 8.290 nan 0.000 0.483 142 R N -1.158 119.224 120.500 -0.197 0.000 2.807 142 R HA 0.715 5.055 4.340 -0.000 0.000 0.276 142 R C -1.298 174.765 176.300 -0.395 0.000 0.979 142 R CA -0.735 55.191 56.100 -0.289 0.000 0.928 142 R CB 2.727 32.877 30.300 -0.249 0.000 1.191 142 R HN 0.357 nan 8.270 nan 0.000 0.471 143 V N 2.502 122.157 119.914 -0.431 0.000 2.555 143 V HA 0.401 4.521 4.120 -0.000 0.000 0.302 143 V C -0.610 175.217 176.094 -0.446 0.000 1.038 143 V CA -0.849 61.241 62.300 -0.350 0.000 0.887 143 V CB 1.768 33.498 31.823 -0.154 0.000 0.991 143 V HN 0.679 nan 8.190 nan 0.000 0.434 144 H N 4.634 123.750 119.070 0.077 0.000 2.609 144 H HA 0.644 5.200 4.556 -0.000 0.000 0.344 144 H C -0.847 174.646 175.328 0.276 0.000 1.040 144 H CA -0.432 55.696 56.048 0.133 0.000 1.216 144 H CB 2.211 32.006 29.762 0.056 0.000 1.529 144 H HN 0.466 nan 8.280 nan 0.000 0.519 145 I N 1.259 122.063 120.570 0.391 0.000 2.646 145 I HA 0.589 4.758 4.170 -0.000 0.000 0.299 145 I C 0.287 176.575 176.117 0.285 0.000 1.036 145 I CA -0.696 60.778 61.300 0.290 0.000 1.074 145 I CB 2.631 40.729 38.000 0.163 0.000 1.258 145 I HN 0.645 nan 8.210 nan 0.000 0.430 146 G N 3.882 112.610 108.800 -0.120 0.000 2.733 146 G HA2 0.693 4.653 3.960 -0.000 0.000 0.297 146 G HA3 0.693 4.653 3.960 -0.000 0.000 0.297 146 G C -2.040 172.602 174.900 -0.430 0.000 1.422 146 G CA -0.431 44.506 45.100 -0.272 0.000 0.942 146 G HN 0.599 nan 8.290 nan 0.000 0.510 147 Y N -0.746 119.442 120.300 -0.187 0.000 2.558 147 Y HA 0.705 5.255 4.550 -0.000 0.000 0.333 147 Y C -1.523 174.447 175.900 0.117 0.000 1.125 147 Y CA -1.692 56.292 58.100 -0.193 0.000 1.039 147 Y CB 1.551 39.904 38.460 -0.179 0.000 1.331 147 Y HN 0.455 nan 8.280 nan 0.000 0.456 148 L N 5.638 127.058 121.223 0.329 0.000 2.287 148 L HA 0.432 4.771 4.340 -0.000 0.000 0.280 148 L C -2.271 174.738 176.870 0.231 0.000 1.055 148 L CA -2.026 52.946 54.840 0.220 0.000 0.863 148 L CB 1.462 43.645 42.059 0.207 0.000 1.245 148 L HN 0.478 nan 8.230 nan 0.000 0.432 149 P HA -0.051 nan 4.420 nan 0.000 0.267 149 P C -0.826 176.552 177.300 0.131 0.000 1.200 149 P CA -0.053 63.210 63.100 0.271 0.000 0.772 149 P CB 0.802 32.709 31.700 0.345 0.000 0.855 150 N N 2.103 120.867 118.700 0.106 0.000 2.914 150 N HA 0.047 4.787 4.740 -0.000 0.000 0.304 150 N C 0.046 175.595 175.510 0.065 0.000 1.727 150 N CA -0.527 52.561 53.050 0.064 0.000 0.986 150 N CB -0.029 38.485 38.487 0.046 0.000 1.297 150 N HN 0.203 nan 8.380 nan 0.000 0.490 151 K N -1.024 119.425 120.400 0.082 0.000 4.528 151 K HA -0.241 4.079 4.320 -0.000 0.000 0.441 151 K C -0.171 176.500 176.600 0.119 0.000 0.390 151 K CA 1.417 57.759 56.287 0.091 0.000 1.912 151 K CB -0.975 31.562 32.500 0.062 0.000 0.729 151 K HN 0.512 nan 8.250 nan 0.000 0.541 152 Q N 1.639 121.499 119.800 0.100 0.000 2.296 152 Q HA 0.427 4.766 4.340 -0.000 0.000 0.262 152 Q C -0.318 175.767 176.000 0.142 0.000 0.981 152 Q CA -0.214 55.647 55.803 0.096 0.000 0.905 152 Q CB 1.318 30.079 28.738 0.039 0.000 1.186 152 Q HN 0.060 nan 8.270 nan 0.000 0.399 153 V N 3.648 123.667 119.914 0.174 0.000 2.769 153 V HA 0.423 4.542 4.120 -0.000 0.000 0.312 153 V C -0.289 175.896 176.094 0.152 0.000 1.058 153 V CA -0.862 61.582 62.300 0.239 0.000 0.952 153 V CB 1.947 33.921 31.823 0.252 0.000 1.019 153 V HN 0.656 nan 8.190 nan 0.000 0.445 154 L N 2.254 123.551 121.223 0.122 0.000 2.307 154 L HA 0.680 5.019 4.340 -0.000 0.000 0.284 154 L C 0.736 177.693 176.870 0.146 0.000 1.023 154 L CA -0.317 54.556 54.840 0.054 0.000 0.810 154 L CB 1.427 43.405 42.059 -0.135 0.000 1.231 154 L HN 0.843 nan 8.230 nan 0.000 0.423 155 G N 3.268 112.166 108.800 0.163 0.000 2.527 155 G HA2 0.232 4.192 3.960 -0.000 0.000 0.248 155 G HA3 0.232 4.192 3.960 -0.000 0.000 0.248 155 G C 0.874 175.837 174.900 0.106 0.000 1.231 155 G CA -0.523 44.672 45.100 0.159 0.000 0.838 155 G HN 0.758 nan 8.290 nan 0.000 0.570 156 L N 1.256 122.529 121.223 0.083 0.000 2.046 156 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 156 L C 3.148 180.054 176.870 0.061 0.000 1.077 156 L CA 1.661 56.543 54.840 0.069 0.000 0.747 156 L CB -0.441 41.649 42.059 0.052 0.000 0.896 156 L HN 0.645 nan 8.230 nan 0.000 0.432 157 S N -0.061 115.677 115.700 0.063 0.000 2.359 157 S HA -0.214 4.255 4.470 -0.000 0.000 0.224 157 S C 2.021 176.648 174.600 0.045 0.000 1.035 157 S CA 1.615 59.847 58.200 0.054 0.000 1.018 157 S CB 0.030 63.266 63.200 0.061 0.000 0.876 157 S HN 0.227 nan 8.310 nan 0.000 0.448 158 K N 1.020 121.450 120.400 0.051 0.000 2.057 158 K HA 0.105 4.425 4.320 -0.000 0.000 0.206 158 K C 1.938 178.553 176.600 0.024 0.000 1.050 158 K CA 0.942 57.247 56.287 0.031 0.000 0.935 158 K CB -0.949 31.568 32.500 0.029 0.000 0.715 158 K HN 0.320 nan 8.250 nan 0.000 0.439 159 L N 0.690 121.933 121.223 0.034 0.000 1.990 159 L HA -0.220 4.119 4.340 -0.000 0.000 0.213 159 L C 2.036 178.925 176.870 0.031 0.000 1.072 159 L CA 2.208 57.068 54.840 0.032 0.000 0.755 159 L CB -0.919 41.174 42.059 0.058 0.000 0.889 159 L HN 0.218 nan 8.230 nan 0.000 0.432 160 A N -0.702 122.137 122.820 0.033 0.000 1.883 160 A HA -0.300 4.020 4.320 -0.000 0.000 0.217 160 A C 2.525 180.117 177.584 0.014 0.000 1.186 160 A CA 2.094 54.146 52.037 0.026 0.000 0.624 160 A CB -0.720 18.299 19.000 0.033 0.000 0.822 160 A HN 0.502 nan 8.150 nan 0.000 0.444 161 R N -0.449 120.057 120.500 0.010 0.000 2.096 161 R HA -0.088 4.252 4.340 -0.000 0.000 0.235 161 R C 1.987 178.275 176.300 -0.020 0.000 1.127 161 R CA 1.617 57.711 56.100 -0.011 0.000 0.968 161 R CB -0.389 29.904 30.300 -0.012 0.000 0.861 161 R HN 0.619 nan 8.270 nan 0.000 0.440 162 I N -0.054 120.523 120.570 0.012 0.000 2.179 162 I HA -0.274 3.896 4.170 -0.000 0.000 0.242 162 I C 2.163 178.343 176.117 0.105 0.000 1.088 162 I CA 1.165 62.502 61.300 0.063 0.000 1.357 162 I CB -0.263 37.785 38.000 0.081 0.000 1.051 162 I HN 0.049 nan 8.210 nan 0.000 0.409 163 V N 0.665 120.615 119.914 0.060 0.000 2.407 163 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 163 V C 2.476 178.575 176.094 0.008 0.000 1.055 163 V CA 1.992 64.320 62.300 0.046 0.000 1.049 163 V CB -0.619 31.203 31.823 -0.001 0.000 0.662 163 V HN 0.400 nan 8.190 nan 0.000 0.455 164 E N 0.513 120.698 120.200 -0.025 0.000 2.072 164 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 164 E C 1.994 178.512 176.600 -0.137 0.000 0.985 164 E CA 1.471 57.832 56.400 -0.066 0.000 0.801 164 E CB -0.320 29.347 29.700 -0.055 0.000 0.750 164 E HN 0.586 nan 8.360 nan 0.000 0.452 165 I N -0.422 120.037 120.570 -0.186 0.000 2.163 165 I HA -0.309 3.861 4.170 -0.000 0.000 0.243 165 I C 1.705 177.549 176.117 -0.455 0.000 1.085 165 I CA 1.453 62.535 61.300 -0.364 0.000 1.347 165 I CB -0.288 37.400 38.000 -0.521 0.000 1.044 165 I HN 0.222 nan 8.210 nan 0.000 0.408 166 Y N 0.141 120.374 120.300 -0.112 0.000 2.448 166 Y HA -0.108 4.442 4.550 -0.000 0.000 0.289 166 Y C 2.868 178.687 175.900 -0.135 0.000 1.114 166 Y CA 0.900 58.931 58.100 -0.114 0.000 1.235 166 Y CB -0.265 38.155 38.460 -0.067 0.000 1.045 166 Y HN 0.188 nan 8.280 nan 0.000 0.554 167 S N 0.346 116.038 115.700 -0.013 0.000 2.436 167 S HA -0.038 4.432 4.470 -0.000 0.000 0.228 167 S C 1.137 175.641 174.600 -0.160 0.000 1.014 167 S CA 0.233 58.377 58.200 -0.094 0.000 0.950 167 S CB -0.236 62.890 63.200 -0.124 0.000 0.784 167 S HN 0.260 nan 8.310 nan 0.000 0.504 168 R N 2.088 122.478 120.500 -0.183 0.000 4.138 168 R HA 0.420 4.759 4.340 -0.000 0.000 0.206 168 R C -0.262 175.846 176.300 -0.320 0.000 1.667 168 R CA 0.090 56.065 56.100 -0.209 0.000 1.481 168 R CB -0.181 29.975 30.300 -0.240 0.000 1.388 168 R HN 0.440 nan 8.270 nan 0.000 0.776 169 R N 0.152 120.479 120.500 -0.287 0.000 2.747 169 R HA 0.378 4.718 4.340 -0.000 0.000 0.272 169 R C -0.781 175.485 176.300 -0.056 0.000 1.032 169 R CA -1.070 54.767 56.100 -0.438 0.000 0.896 169 R CB 1.184 31.112 30.300 -0.619 0.000 1.253 169 R HN 0.099 nan 8.270 nan 0.000 0.461 170 L N 2.574 123.887 121.223 0.151 0.000 2.361 170 L HA 0.260 4.600 4.340 -0.000 0.000 0.278 170 L C 0.200 177.166 176.870 0.161 0.000 1.113 170 L CA 0.079 55.032 54.840 0.188 0.000 0.849 170 L CB 0.320 42.519 42.059 0.233 0.000 1.155 170 L HN 0.347 nan 8.230 nan 0.000 0.452 171 Q N 2.415 122.326 119.800 0.184 0.000 2.668 171 Q HA 0.656 4.995 4.340 -0.000 0.000 0.298 171 Q C -1.298 174.803 176.000 0.168 0.000 1.071 171 Q CA -0.786 55.139 55.803 0.203 0.000 0.789 171 Q CB 3.258 32.151 28.738 0.259 0.000 1.497 171 Q HN 0.319 nan 8.270 nan 0.000 0.460 172 V N 1.416 121.398 119.914 0.114 0.000 2.623 172 V HA 0.111 4.231 4.120 -0.000 0.000 0.304 172 V C 0.989 177.101 176.094 0.029 0.000 1.054 172 V CA -0.270 62.018 62.300 -0.020 0.000 0.882 172 V CB 1.799 33.610 31.823 -0.021 0.000 1.002 172 V HN 0.776 nan 8.190 nan 0.000 0.424 173 Q N 2.285 122.025 119.800 -0.099 0.000 2.133 173 Q HA -0.282 4.057 4.340 -0.000 0.000 0.208 173 Q C 1.531 177.557 176.000 0.044 0.000 0.991 173 Q CA 2.733 58.538 55.803 0.003 0.000 0.867 173 Q CB 0.337 29.031 28.738 -0.073 0.000 0.911 173 Q HN 0.913 nan 8.270 nan 0.000 0.417 174 E N -0.206 120.002 120.200 0.013 0.000 2.106 174 E HA -0.171 4.178 4.350 -0.000 0.000 0.192 174 E C 1.840 178.449 176.600 0.014 0.000 0.984 174 E CA 1.041 57.451 56.400 0.016 0.000 0.806 174 E CB -0.236 29.469 29.700 0.009 0.000 0.750 174 E HN 0.249 nan 8.360 nan 0.000 0.458 175 R N 0.501 121.014 120.500 0.021 0.000 2.066 175 R HA -0.102 4.238 4.340 -0.000 0.000 0.232 175 R C 2.197 178.492 176.300 -0.009 0.000 1.131 175 R CA 0.968 57.074 56.100 0.010 0.000 0.955 175 R CB -0.323 29.998 30.300 0.035 0.000 0.851 175 R HN 0.239 nan 8.270 nan 0.000 0.432 176 L N 1.032 122.279 121.223 0.041 0.000 2.042 176 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 176 L C 1.897 178.753 176.870 -0.024 0.000 1.076 176 L CA 2.141 57.004 54.840 0.038 0.000 0.749 176 L CB -0.822 41.315 42.059 0.130 0.000 0.893 176 L HN 0.171 nan 8.230 nan 0.000 0.432 177 T N -0.522 114.032 114.554 0.000 0.000 2.674 177 T HA -0.206 4.143 4.350 -0.000 0.000 0.265 177 T C 1.914 176.578 174.700 -0.060 0.000 1.039 177 T CA 1.870 63.963 62.100 -0.013 0.000 1.150 177 T CB -0.184 68.695 68.868 0.018 0.000 0.864 177 T HN 0.329 nan 8.240 nan 0.000 0.427 178 K N 0.832 121.192 120.400 -0.067 0.000 2.057 178 K HA -0.092 4.228 4.320 -0.000 0.000 0.207 178 K C 2.702 179.195 176.600 -0.177 0.000 1.049 178 K CA 1.230 57.461 56.287 -0.093 0.000 0.931 178 K CB -0.128 32.332 32.500 -0.067 0.000 0.714 178 K HN 0.429 nan 8.250 nan 0.000 0.440 179 Q N 0.484 120.122 119.800 -0.270 0.000 2.050 179 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 179 Q C 2.169 177.811 176.000 -0.596 0.000 0.980 179 Q CA 1.403 56.875 55.803 -0.553 0.000 0.840 179 Q CB -0.178 28.021 28.738 -0.899 0.000 0.898 179 Q HN 0.344 nan 8.270 nan 0.000 0.424 180 I N 0.684 121.013 120.570 -0.400 0.000 2.226 180 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 180 I C 2.457 178.480 176.117 -0.156 0.000 1.100 180 I CA 0.992 62.165 61.300 -0.211 0.000 1.374 180 I CB -0.470 37.480 38.000 -0.083 0.000 1.057 180 I HN 0.181 nan 8.210 nan 0.000 0.413 181 A N 0.454 123.186 122.820 -0.147 0.000 1.877 181 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 181 A C 2.430 179.931 177.584 -0.138 0.000 1.186 181 A CA 1.718 53.674 52.037 -0.135 0.000 0.620 181 A CB -0.946 17.984 19.000 -0.116 0.000 0.822 181 A HN 0.238 nan 8.150 nan 0.000 0.443 182 V N -0.132 119.695 119.914 -0.145 0.000 2.343 182 V HA -0.230 3.890 4.120 -0.000 0.000 0.247 182 V C 3.054 179.085 176.094 -0.105 0.000 1.051 182 V CA 1.853 64.082 62.300 -0.119 0.000 1.036 182 V CB -1.216 30.537 31.823 -0.118 0.000 0.654 182 V HN 0.618 nan 8.190 nan 0.000 0.451 183 A N -0.019 122.729 122.820 -0.121 0.000 1.908 183 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 183 A C 2.171 179.721 177.584 -0.058 0.000 1.181 183 A CA 1.993 54.005 52.037 -0.042 0.000 0.627 183 A CB -0.543 18.486 19.000 0.049 0.000 0.818 183 A HN 0.524 nan 8.150 nan 0.000 0.445 184 I N -0.472 120.039 120.570 -0.097 0.000 2.315 184 I HA -0.193 3.976 4.170 -0.000 0.000 0.248 184 I C 2.475 178.498 176.117 -0.156 0.000 1.117 184 I CA 1.627 62.839 61.300 -0.147 0.000 1.404 184 I CB -0.661 37.229 38.000 -0.183 0.000 1.071 184 I HN 0.263 nan 8.210 nan 0.000 0.419 185 T N 0.294 114.772 114.554 -0.126 0.000 2.746 185 T HA -0.175 4.175 4.350 -0.000 0.000 0.267 185 T C 1.699 176.353 174.700 -0.077 0.000 1.039 185 T CA 1.350 63.389 62.100 -0.102 0.000 1.142 185 T CB -0.255 68.562 68.868 -0.084 0.000 0.866 185 T HN 0.436 nan 8.240 nan 0.000 0.444 186 E N 1.057 121.218 120.200 -0.064 0.000 2.208 186 E HA 0.073 4.423 4.350 -0.000 0.000 0.193 186 E C 2.330 178.902 176.600 -0.047 0.000 0.988 186 E CA 0.744 57.118 56.400 -0.044 0.000 0.828 186 E CB -0.110 29.575 29.700 -0.026 0.000 0.763 186 E HN 0.474 nan 8.360 nan 0.000 0.478 187 A N 0.317 123.099 122.820 -0.064 0.000 2.169 187 A HA 0.061 4.381 4.320 -0.000 0.000 0.212 187 A C 1.767 179.300 177.584 -0.085 0.000 1.153 187 A CA 0.596 52.592 52.037 -0.068 0.000 0.756 187 A CB 0.116 19.073 19.000 -0.072 0.000 0.813 187 A HN 0.137 nan 8.150 nan 0.000 0.471 188 L N -3.244 117.918 121.223 -0.102 0.000 3.128 188 L HA 0.176 4.516 4.340 -0.000 0.000 0.277 188 L C 0.194 177.032 176.870 -0.054 0.000 1.171 188 L CA -0.209 54.572 54.840 -0.097 0.000 1.008 188 L CB 0.302 42.250 42.059 -0.186 0.000 1.442 188 L HN 0.185 nan 8.230 nan 0.000 0.584 189 Q N 1.063 120.834 119.800 -0.049 0.000 2.439 189 Q HA -0.150 4.189 4.340 -0.000 0.000 0.325 189 Q C -2.251 173.744 176.000 -0.008 0.000 1.372 189 Q CA 0.344 56.132 55.803 -0.025 0.000 0.909 189 Q CB -1.275 27.454 28.738 -0.014 0.000 1.167 189 Q HN 0.307 nan 8.270 nan 0.000 0.418 190 P HA 0.225 nan 4.420 nan 0.000 0.279 190 P C -0.031 177.296 177.300 0.044 0.000 1.276 190 P CA 0.197 63.318 63.100 0.034 0.000 0.801 190 P CB 1.070 32.793 31.700 0.038 0.000 1.127 191 A N 0.063 122.929 122.820 0.076 0.000 2.167 191 A HA 0.404 4.724 4.320 -0.000 0.000 0.214 191 A C 1.047 178.693 177.584 0.103 0.000 1.151 191 A CA 1.296 53.377 52.037 0.074 0.000 0.735 191 A CB -1.024 18.019 19.000 0.073 0.000 0.802 191 A HN 0.818 nan 8.150 nan 0.000 0.467 192 G N -2.499 106.374 108.800 0.122 0.000 2.355 192 G HA2 0.506 4.465 3.960 -0.000 0.000 0.296 192 G HA3 0.506 4.465 3.960 -0.000 0.000 0.296 192 G C -1.496 173.351 174.900 -0.089 0.000 1.507 192 G CA 0.189 45.375 45.100 0.143 0.000 0.823 192 G HN 1.319 nan 8.290 nan 0.000 0.569 193 V N -0.514 119.129 119.914 -0.453 0.000 3.048 193 V HA 0.984 5.104 4.120 -0.000 0.000 0.303 193 V C -0.303 175.097 176.094 -1.157 0.000 1.214 193 V CA 0.499 62.242 62.300 -0.928 0.000 0.984 193 V CB 2.015 33.602 31.823 -0.394 0.000 1.054 193 V HN 2.180 nan 8.190 nan 0.000 0.430 194 G N 3.282 111.224 108.800 -1.429 0.000 2.638 194 G HA2 0.710 4.670 3.960 -0.000 0.000 0.302 194 G HA3 0.710 4.670 3.960 -0.000 0.000 0.302 194 G C -1.810 172.902 174.900 -0.313 0.000 1.365 194 G CA -0.627 44.029 45.100 -0.741 0.000 0.987 194 G HN 1.189 nan 8.290 nan 0.000 0.495 195 V N 1.178 121.111 119.914 0.032 0.000 2.686 195 V HA 0.609 4.729 4.120 -0.000 0.000 0.306 195 V C -0.607 175.625 176.094 0.230 0.000 1.065 195 V CA -0.701 61.686 62.300 0.145 0.000 0.894 195 V CB 1.842 33.681 31.823 0.027 0.000 1.004 195 V HN 0.638 nan 8.190 nan 0.000 0.424 196 V N 5.884 125.966 119.914 0.280 0.000 2.588 196 V HA 0.605 4.725 4.120 -0.000 0.000 0.304 196 V C -0.552 175.619 176.094 0.128 0.000 1.042 196 V CA -0.411 62.019 62.300 0.216 0.000 0.877 196 V CB 2.087 34.052 31.823 0.237 0.000 0.996 196 V HN 0.718 nan 8.190 nan 0.000 0.425 197 I N 4.405 125.025 120.570 0.084 0.000 2.498 197 I HA 0.533 4.703 4.170 -0.000 0.000 0.290 197 I C -0.505 175.643 176.117 0.051 0.000 1.032 197 I CA -0.530 60.785 61.300 0.025 0.000 1.073 197 I CB 2.296 40.316 38.000 0.034 0.000 1.251 197 I HN 0.778 nan 8.210 nan 0.000 0.426 198 E N 5.817 126.033 120.200 0.028 0.000 2.210 198 E HA 0.875 5.225 4.350 -0.000 0.000 0.266 198 E C -1.374 175.246 176.600 0.034 0.000 0.883 198 E CA -0.939 55.493 56.400 0.053 0.000 0.761 198 E CB 2.698 32.443 29.700 0.075 0.000 1.156 198 E HN 0.623 nan 8.360 nan 0.000 0.412 199 A N 2.278 125.136 122.820 0.063 0.000 2.594 199 A HA 0.715 5.034 4.320 -0.000 0.000 0.291 199 A C -0.911 176.715 177.584 0.070 0.000 1.105 199 A CA -0.815 51.255 52.037 0.054 0.000 0.694 199 A CB 2.176 21.244 19.000 0.112 0.000 1.291 199 A HN 0.502 nan 8.150 nan 0.000 0.410 200 T N 1.547 116.125 114.554 0.038 0.000 2.807 200 T HA 0.499 4.849 4.350 -0.000 0.000 0.279 200 T C -0.906 173.813 174.700 0.031 0.000 0.993 200 T CA -0.190 61.955 62.100 0.075 0.000 0.970 200 T CB 0.458 69.360 68.868 0.057 0.000 0.950 200 T HN 0.513 nan 8.240 nan 0.000 0.441 201 H N 3.949 123.062 119.070 0.071 0.000 2.597 201 H HA 0.197 4.753 4.556 -0.000 0.000 0.303 201 H C 0.699 176.062 175.328 0.057 0.000 1.057 201 H CA -0.592 55.507 56.048 0.085 0.000 1.261 201 H CB 1.408 31.168 29.762 -0.004 0.000 1.397 201 H HN 0.465 nan 8.280 nan 0.000 0.461 202 M N 2.714 122.395 119.600 0.134 0.000 2.202 202 M HA -0.174 4.306 4.480 -0.000 0.000 0.262 202 M C 2.495 178.829 176.300 0.057 0.000 1.063 202 M CA 1.268 56.617 55.300 0.080 0.000 1.097 202 M CB -0.397 32.239 32.600 0.061 0.000 1.382 202 M HN 0.761 nan 8.290 nan 0.000 0.413 203 C N -1.737 117.600 119.300 0.062 0.000 2.437 203 C HA -0.025 4.435 4.460 -0.000 0.000 0.283 203 C C 2.373 177.292 174.990 -0.119 0.000 1.424 203 C CA 0.499 59.475 59.018 -0.070 0.000 1.782 203 C CB -1.198 26.444 27.740 -0.164 0.000 1.833 203 C HN 0.584 nan 8.230 nan 0.000 0.532 204 M N 0.798 120.384 119.600 -0.022 0.000 2.556 204 M HA 0.246 4.726 4.480 -0.000 0.000 0.264 204 M C 2.123 178.421 176.300 -0.003 0.000 1.163 204 M CA 1.120 56.403 55.300 -0.029 0.000 1.186 204 M CB -0.527 32.070 32.600 -0.005 0.000 1.321 204 M HN 0.164 nan 8.290 nan 0.000 0.485 205 V N 0.544 120.474 119.914 0.027 0.000 2.295 205 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 205 V C 1.804 177.906 176.094 0.014 0.000 1.049 205 V CA 1.522 63.837 62.300 0.026 0.000 1.024 205 V CB -0.624 31.223 31.823 0.039 0.000 0.648 205 V HN 0.455 nan 8.190 nan 0.000 0.447 206 M N 0.078 119.684 119.600 0.011 0.000 2.915 206 M HA 0.150 4.630 4.480 -0.000 0.000 0.206 206 M C 0.401 176.701 176.300 -0.001 0.000 1.271 206 M CA 0.808 56.113 55.300 0.008 0.000 1.122 206 M CB -0.290 32.319 32.600 0.014 0.000 1.655 206 M HN 0.204 nan 8.290 nan 0.000 0.434 207 R N -0.180 120.317 120.500 -0.004 0.000 2.522 207 R HA 0.379 4.719 4.340 -0.000 0.000 0.418 207 R C -0.258 176.040 176.300 -0.003 0.000 0.973 207 R CA -0.425 55.671 56.100 -0.007 0.000 1.096 207 R CB 1.116 31.402 30.300 -0.023 0.000 1.449 207 R HN 0.490 nan 8.270 nan 0.000 0.622 212 M N 3.441 123.057 119.600 0.027 0.000 2.337 212 M HA -0.127 4.353 4.480 -0.000 0.000 0.261 212 M C 1.121 177.439 176.300 0.031 0.000 1.067 212 M CA 2.097 57.415 55.300 0.030 0.000 1.074 212 M CB -0.602 32.012 32.600 0.025 0.000 1.395 212 M HN 0.387 nan 8.290 nan 0.000 0.431 213 N N -2.216 116.500 118.700 0.026 0.000 2.409 213 N HA 0.006 4.745 4.740 -0.000 0.000 0.174 213 N C 0.624 176.150 175.510 0.028 0.000 1.037 213 N CA 0.328 53.393 53.050 0.024 0.000 0.898 213 N CB -0.292 38.206 38.487 0.018 0.000 1.010 213 N HN 0.255 nan 8.380 nan 0.000 0.445 214 S N 0.687 116.404 115.700 0.029 0.000 2.537 214 S HA 0.076 4.546 4.470 -0.000 0.000 0.286 214 S C -0.519 174.111 174.600 0.049 0.000 1.299 214 S CA -0.118 58.101 58.200 0.032 0.000 1.067 214 S CB 0.242 63.457 63.200 0.026 0.000 0.864 214 S HN 0.219 nan 8.310 nan 0.000 0.494 215 K N 2.885 123.313 120.400 0.047 0.000 2.422 215 K HA 0.415 4.735 4.320 -0.000 0.000 0.251 215 K C -1.003 175.634 176.600 0.061 0.000 0.933 215 K CA -0.774 55.552 56.287 0.064 0.000 0.798 215 K CB 2.120 34.651 32.500 0.052 0.000 1.238 215 K HN 0.484 nan 8.250 nan 0.000 0.428 216 T N 1.520 116.128 114.554 0.090 0.000 2.795 216 T HA 0.368 4.718 4.350 -0.000 0.000 0.282 216 T C -0.631 174.109 174.700 0.068 0.000 0.980 216 T CA -0.621 61.520 62.100 0.070 0.000 1.012 216 T CB 1.091 70.011 68.868 0.088 0.000 0.936 216 T HN 0.149 nan 8.240 nan 0.000 0.457 217 V N 4.263 124.206 119.914 0.049 0.000 2.444 217 V HA 0.664 4.784 4.120 -0.000 0.000 0.294 217 V C 0.335 176.458 176.094 0.049 0.000 1.022 217 V CA -0.856 61.476 62.300 0.053 0.000 0.850 217 V CB 1.628 33.480 31.823 0.047 0.000 0.992 217 V HN 1.112 nan 8.190 nan 0.000 0.426 218 T N 0.937 115.526 114.554 0.058 0.000 2.916 218 T HA 0.899 5.249 4.350 -0.000 0.000 0.292 218 T C -0.352 174.391 174.700 0.072 0.000 1.055 218 T CA -0.634 61.498 62.100 0.054 0.000 1.009 218 T CB 2.064 70.959 68.868 0.045 0.000 1.118 218 T HN 0.921 nan 8.240 nan 0.000 0.497 219 S N -0.022 115.722 115.700 0.072 0.000 2.570 219 S HA 0.758 5.228 4.470 -0.000 0.000 0.270 219 S C -1.262 173.384 174.600 0.076 0.000 1.149 219 S CA -0.842 57.418 58.200 0.100 0.000 0.837 219 S CB 1.829 65.108 63.200 0.132 0.000 1.124 219 S HN 0.889 nan 8.310 nan 0.000 0.465 220 T N 3.305 117.905 114.554 0.076 0.000 3.031 220 T HA 0.516 4.866 4.350 -0.000 0.000 0.305 220 T C -1.096 173.626 174.700 0.036 0.000 0.985 220 T CA -0.580 61.542 62.100 0.037 0.000 1.008 220 T CB 1.081 69.946 68.868 -0.005 0.000 1.005 220 T HN 0.642 nan 8.240 nan 0.000 0.444 221 M N 4.564 124.199 119.600 0.058 0.000 2.181 221 M HA 0.551 5.030 4.480 -0.000 0.000 0.323 221 M C -0.908 175.423 176.300 0.052 0.000 1.004 221 M CA -0.537 54.813 55.300 0.085 0.000 0.941 221 M CB 1.284 33.990 32.600 0.177 0.000 1.579 221 M HN 0.433 nan 8.290 nan 0.000 0.427 222 L N 1.042 122.271 121.223 0.010 0.000 2.341 222 L HA 0.911 5.251 4.340 -0.000 0.000 0.267 222 L C 1.078 177.988 176.870 0.066 0.000 1.009 222 L CA -0.614 54.232 54.840 0.010 0.000 0.819 222 L CB 1.828 43.857 42.059 -0.049 0.000 1.323 222 L HN 0.929 nan 8.230 nan 0.000 0.425 223 G N 0.859 109.694 108.800 0.058 0.000 2.574 223 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.286 223 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.286 223 G C 0.905 175.874 174.900 0.115 0.000 1.212 223 G CA 0.774 45.921 45.100 0.078 0.000 0.979 223 G HN 0.992 nan 8.290 nan 0.000 0.557 224 V N -2.374 117.622 119.914 0.137 0.000 2.568 224 V HA 0.017 4.137 4.120 -0.000 0.000 0.253 224 V C 2.488 178.640 176.094 0.097 0.000 1.072 224 V CA 2.901 65.256 62.300 0.092 0.000 1.084 224 V CB -0.940 30.916 31.823 0.055 0.000 0.676 224 V HN 0.621 nan 8.190 nan 0.000 0.469 225 F N 0.674 120.610 119.950 -0.024 0.000 2.365 225 F HA 0.018 4.545 4.527 -0.000 0.000 0.300 225 F C 2.754 178.558 175.800 0.006 0.000 1.090 225 F CA 1.952 59.938 58.000 -0.023 0.000 1.408 225 F CB -0.095 38.860 39.000 -0.075 0.000 1.060 225 F HN 0.110 nan 8.300 nan 0.000 0.534 226 R N 0.280 120.886 120.500 0.176 0.000 2.087 226 R HA -0.046 4.294 4.340 -0.000 0.000 0.216 226 R C 1.834 178.172 176.300 0.063 0.000 1.114 226 R CA 0.992 57.156 56.100 0.106 0.000 1.002 226 R CB -0.037 30.310 30.300 0.079 0.000 0.903 226 R HN 0.045 nan 8.270 nan 0.000 0.445 227 E N 0.741 120.972 120.200 0.051 0.000 2.216 227 E HA -0.069 4.281 4.350 -0.000 0.000 0.192 227 E C -0.310 176.296 176.600 0.010 0.000 0.988 227 E CA 0.602 57.018 56.400 0.027 0.000 0.834 227 E CB -0.068 29.647 29.700 0.024 0.000 0.772 227 E HN 0.264 nan 8.360 nan 0.000 0.479 228 D N 1.199 121.597 120.400 -0.003 0.000 2.427 228 D HA 0.087 4.727 4.640 -0.000 0.000 0.226 228 D C -1.649 174.628 176.300 -0.040 0.000 1.076 228 D CA -2.491 51.492 54.000 -0.028 0.000 0.849 228 D CB 1.503 42.272 40.800 -0.051 0.000 1.052 228 D HN -0.210 nan 8.370 nan 0.000 0.515 229 P HA -0.183 nan 4.420 nan 0.000 0.219 229 P C 0.883 178.162 177.300 -0.036 0.000 1.146 229 P CA 0.836 63.925 63.100 -0.018 0.000 0.808 229 P CB 0.475 32.169 31.700 -0.008 0.000 0.779 230 K N -0.328 120.043 120.400 -0.049 0.000 2.057 230 K HA -0.031 4.289 4.320 -0.000 0.000 0.206 230 K C 2.197 178.741 176.600 -0.094 0.000 1.050 230 K CA 1.411 57.664 56.287 -0.058 0.000 0.935 230 K CB -1.393 31.075 32.500 -0.054 0.000 0.715 230 K HN 0.163 nan 8.250 nan 0.000 0.439 231 T N 1.459 115.922 114.554 -0.152 0.000 2.746 231 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 231 T C 1.992 176.505 174.700 -0.311 0.000 1.039 231 T CA 1.235 63.158 62.100 -0.296 0.000 1.142 231 T CB -0.096 68.513 68.868 -0.432 0.000 0.866 231 T HN 0.280 nan 8.240 nan 0.000 0.444 232 R N 0.867 121.258 120.500 -0.182 0.000 2.073 232 R HA -0.116 4.224 4.340 -0.000 0.000 0.234 232 R C 2.319 178.651 176.300 0.054 0.000 1.134 232 R CA 1.672 57.768 56.100 -0.006 0.000 0.952 232 R CB -0.113 30.214 30.300 0.046 0.000 0.850 232 R HN 0.482 nan 8.270 nan 0.000 0.433 233 E N 0.006 120.204 120.200 -0.003 0.000 2.051 233 E HA -0.244 4.106 4.350 -0.000 0.000 0.192 233 E C 1.912 178.506 176.600 -0.010 0.000 0.991 233 E CA 1.596 57.992 56.400 -0.007 0.000 0.799 233 E CB -0.039 29.649 29.700 -0.020 0.000 0.748 233 E HN 0.427 nan 8.360 nan 0.000 0.449 234 E N 0.076 120.265 120.200 -0.019 0.000 2.077 234 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 234 E C 1.879 178.509 176.600 0.050 0.000 0.989 234 E CA 0.983 57.378 56.400 -0.008 0.000 0.800 234 E CB -0.150 29.529 29.700 -0.035 0.000 0.746 234 E HN 0.205 nan 8.360 nan 0.000 0.452 235 F N 1.448 121.344 119.950 -0.090 0.000 2.102 235 F HA -0.128 4.399 4.527 -0.000 0.000 0.298 235 F C 1.832 177.641 175.800 0.015 0.000 1.105 235 F CA 1.405 59.405 58.000 -0.001 0.000 1.239 235 F CB -0.426 38.625 39.000 0.086 0.000 0.991 235 F HN 0.019 nan 8.300 nan 0.000 0.474 236 L N -0.673 120.434 121.223 -0.194 0.000 2.275 236 L HA -0.179 4.161 4.340 -0.000 0.000 0.215 236 L C 2.201 178.942 176.870 -0.214 0.000 1.119 236 L CA 1.399 56.060 54.840 -0.298 0.000 0.790 236 L CB -0.985 40.995 42.059 -0.132 0.000 0.919 236 L HN 0.194 nan 8.230 nan 0.000 0.443 237 T N -0.339 114.137 114.554 -0.129 0.000 2.852 237 T HA -0.029 4.321 4.350 -0.000 0.000 0.256 237 T C 1.697 176.333 174.700 -0.105 0.000 1.038 237 T CA 0.576 62.619 62.100 -0.097 0.000 1.141 237 T CB 0.067 68.903 68.868 -0.054 0.000 0.869 237 T HN 0.015 nan 8.240 nan 0.000 0.439 238 L N 1.640 122.810 121.223 -0.089 0.000 2.465 238 L HA 0.180 4.519 4.340 -0.000 0.000 0.224 238 L C 1.959 178.756 176.870 -0.121 0.000 1.145 238 L CA 1.086 55.888 54.840 -0.063 0.000 0.834 238 L CB -0.882 41.185 42.059 0.014 0.000 0.944 238 L HN 0.474 nan 8.230 nan 0.000 0.451 239 I N -4.813 115.606 120.570 -0.251 0.000 3.445 239 I HA 0.137 4.307 4.170 -0.000 0.000 0.288 239 I C 1.205 177.110 176.117 -0.352 0.000 1.198 239 I CA -0.064 61.022 61.300 -0.357 0.000 1.417 239 I CB -0.100 37.532 38.000 -0.612 0.000 1.205 239 I HN -0.182 nan 8.210 nan 0.000 0.448 240 R N 3.705 124.032 120.500 -0.289 0.000 3.688 240 R HA 0.256 4.595 4.340 -0.000 0.000 0.194 240 R C -0.153 176.066 176.300 -0.135 0.000 1.677 240 R CA 0.154 56.129 56.100 -0.208 0.000 1.351 240 R CB -0.621 29.580 30.300 -0.165 0.000 1.338 240 R HN 0.638 nan 8.270 nan 0.000 0.731 241 S N 0.000 115.625 115.700 -0.125 0.000 2.498 241 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 241 S CA 0.000 58.154 58.200 -0.076 0.000 1.107 241 S CB 0.000 63.161 63.200 -0.065 0.000 0.593 241 S HN 0.000 nan 8.310 nan 0.000 0.517