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 1vsk_1_A DATA FIRST_RESID 54 DATA SEQUENCE GLGPLQIWQT NFTLEPRMAP RSWLAVTVDT ASSAIVVTQH GRVTSVAAQH DATA SEQUENCE HWATAIAVLG RPKAIKTDNG SCFTSKSTRE WLARWGIAHT TGIPGNSQGQ DATA SEQUENCE AMVERANRLL KDKIRVLAEG DGFMKRIPTS KQGELLAKAM YALNHF 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 54 G HA2 0.000 nan 3.960 nan 0.000 0.244 54 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 54 G C 0.000 174.902 174.900 0.003 0.000 0.946 54 G CA 0.000 45.101 45.100 0.002 0.000 0.502 55 L N -0.145 121.081 121.223 0.005 0.000 3.048 55 L HA 0.348 4.688 4.340 0.000 0.000 0.278 55 L C 1.371 178.246 176.870 0.008 0.000 1.057 55 L CA 0.457 55.300 54.840 0.006 0.000 1.073 55 L CB 0.579 42.642 42.059 0.007 0.000 1.802 55 L HN 0.199 nan 8.230 nan 0.000 0.562 56 G N 1.483 110.288 108.800 0.009 0.000 2.476 56 G HA2 0.542 4.502 3.960 0.000 0.000 0.286 56 G HA3 0.542 4.502 3.960 0.000 0.000 0.286 56 G C -2.073 172.834 174.900 0.012 0.000 1.177 56 G CA -0.371 44.736 45.100 0.012 0.000 0.870 56 G HN -0.072 nan 8.290 nan 0.000 0.528 57 P HA 0.411 nan 4.420 nan 0.000 0.282 57 P C -0.748 176.561 177.300 0.015 0.000 1.287 57 P CA -0.649 62.462 63.100 0.018 0.000 0.792 57 P CB 1.224 32.940 31.700 0.026 0.000 1.163 58 L N 0.362 121.594 121.223 0.016 0.000 2.307 58 L HA 0.233 4.573 4.340 0.000 0.000 0.282 58 L C 0.414 177.293 176.870 0.016 0.000 1.051 58 L CA -0.556 54.288 54.840 0.007 0.000 0.804 58 L CB 1.028 43.088 42.059 0.003 0.000 1.197 58 L HN 0.298 nan 8.230 nan 0.000 0.431 59 Q N 4.510 124.304 119.800 -0.011 0.000 2.681 59 Q HA 0.479 4.819 4.340 0.000 0.000 0.222 59 Q C -1.085 174.865 176.000 -0.082 0.000 1.258 59 Q CA 0.492 56.279 55.803 -0.026 0.000 1.014 59 Q CB 0.178 28.867 28.738 -0.082 0.000 1.384 59 Q HN 0.402 nan 8.270 nan 0.000 0.570 60 I N 1.214 121.801 120.570 0.029 0.000 2.499 60 I HA 0.476 4.646 4.170 0.000 0.000 0.288 60 I C -0.900 175.370 176.117 0.255 0.000 1.048 60 I CA -0.942 60.381 61.300 0.039 0.000 1.062 60 I CB 1.399 39.418 38.000 0.031 0.000 1.238 60 I HN 0.312 nan 8.210 nan 0.000 0.426 61 W N 4.038 125.320 121.300 -0.029 0.000 2.578 61 W HA 0.585 5.245 4.660 0.000 0.000 0.353 61 W C -0.333 176.189 176.519 0.005 0.000 1.088 61 W CA -0.931 56.410 57.345 -0.007 0.000 1.235 61 W CB 1.047 30.502 29.460 -0.009 0.000 1.362 61 W HN 0.344 nan 8.180 nan 0.000 0.592 62 Q N 0.638 120.572 119.800 0.223 0.000 2.365 62 Q HA 0.661 5.001 4.340 0.000 0.000 0.269 62 Q C -0.723 175.352 176.000 0.126 0.000 1.061 62 Q CA -0.449 55.435 55.803 0.135 0.000 0.816 62 Q CB 2.716 31.496 28.738 0.070 0.000 1.325 62 Q HN 0.217 nan 8.270 nan 0.000 0.446 63 T N 2.173 116.787 114.554 0.100 0.000 2.912 63 T HA 0.601 4.951 4.350 0.000 0.000 0.299 63 T C -1.134 173.535 174.700 -0.052 0.000 1.052 63 T CA -0.919 61.220 62.100 0.065 0.000 0.996 63 T CB 1.046 70.082 68.868 0.280 0.000 1.070 63 T HN 0.867 nan 8.240 nan 0.000 0.465 64 N N 0.351 119.027 118.700 -0.040 0.000 2.927 64 N HA 0.594 5.334 4.740 0.000 0.000 0.248 64 N C -1.752 173.756 175.510 -0.004 0.000 1.443 64 N CA -0.968 52.154 53.050 0.120 0.000 0.870 64 N CB 1.073 39.641 38.487 0.134 0.000 1.444 64 N HN 0.320 nan 8.380 nan 0.000 0.519 65 F N 0.083 120.118 119.950 0.141 0.000 2.422 65 F HA 0.573 5.100 4.527 0.000 0.000 0.333 65 F C 0.691 176.630 175.800 0.232 0.000 1.095 65 F CA -0.172 57.906 58.000 0.129 0.000 1.038 65 F CB 2.219 41.246 39.000 0.044 0.000 1.156 65 F HN 0.472 nan 8.300 nan 0.000 0.483 66 T N 3.872 118.676 114.554 0.416 0.000 2.909 66 T HA 0.549 4.899 4.350 0.000 0.000 0.299 66 T C -1.627 173.132 174.700 0.098 0.000 1.073 66 T CA -0.621 61.628 62.100 0.248 0.000 0.999 66 T CB 1.050 69.977 68.868 0.100 0.000 1.098 66 T HN 0.449 nan 8.240 nan 0.000 0.477 67 L N 3.648 124.754 121.223 -0.196 0.000 2.312 67 L HA 0.788 5.129 4.340 0.000 0.000 0.281 67 L C -0.503 176.173 176.870 -0.323 0.000 1.070 67 L CA -0.040 54.445 54.840 -0.592 0.000 0.805 67 L CB 1.154 42.664 42.059 -0.914 0.000 1.174 67 L HN 0.692 nan 8.230 nan 0.000 0.434 68 E N 6.100 126.115 120.200 -0.309 0.000 2.621 68 E HA 0.435 4.785 4.350 0.000 0.000 0.263 68 E C -2.381 174.112 176.600 -0.178 0.000 1.033 68 E CA -2.036 54.256 56.400 -0.179 0.000 0.778 68 E CB 1.358 30.996 29.700 -0.104 0.000 1.426 68 E HN 0.361 nan 8.360 nan 0.000 0.394 69 P HA -0.073 nan 4.420 nan 0.000 0.225 69 P C 0.649 177.893 177.300 -0.093 0.000 1.148 69 P CA 0.730 63.749 63.100 -0.135 0.000 0.779 69 P CB 0.247 31.876 31.700 -0.118 0.000 0.780 70 R N -1.077 119.378 120.500 -0.076 0.000 2.237 70 R HA 0.086 4.426 4.340 0.000 0.000 0.219 70 R C 1.512 177.771 176.300 -0.070 0.000 1.080 70 R CA 0.837 56.903 56.100 -0.057 0.000 0.995 70 R CB -0.383 29.899 30.300 -0.030 0.000 0.875 70 R HN 0.196 nan 8.270 nan 0.000 0.462 71 M N 0.159 119.715 119.600 -0.075 0.000 2.419 71 M HA 0.231 4.711 4.480 0.000 0.000 0.252 71 M C 0.210 176.469 176.300 -0.069 0.000 1.143 71 M CA -0.244 55.015 55.300 -0.069 0.000 0.985 71 M CB 0.225 32.792 32.600 -0.055 0.000 1.489 71 M HN -0.046 nan 8.290 nan 0.000 0.484 72 A N 2.389 125.163 122.820 -0.078 0.000 2.483 72 A HA 0.274 4.595 4.320 0.000 0.000 0.238 72 A C -1.142 176.410 177.584 -0.052 0.000 1.070 72 A CA -0.726 51.272 52.037 -0.065 0.000 0.770 72 A CB -0.240 18.719 19.000 -0.069 0.000 1.008 72 A HN 0.202 nan 8.150 nan 0.000 0.497 73 P HA -0.017 nan 4.420 nan 0.000 0.231 73 P C 0.268 177.575 177.300 0.012 0.000 1.168 73 P CA 0.754 63.847 63.100 -0.012 0.000 0.779 73 P CB 0.185 31.884 31.700 -0.002 0.000 0.844 74 R N 0.640 121.145 120.500 0.008 0.000 3.171 74 R HA 0.214 4.554 4.340 0.000 0.000 0.241 74 R C 0.951 177.267 176.300 0.026 0.000 1.421 74 R CA -0.005 56.122 56.100 0.044 0.000 1.444 74 R CB -0.265 30.047 30.300 0.021 0.000 1.247 74 R HN 0.133 nan 8.270 nan 0.000 0.636 75 S N -0.962 114.731 115.700 -0.011 0.000 2.556 75 S HA 0.081 4.551 4.470 0.000 0.000 0.216 75 S C -0.030 174.440 174.600 -0.218 0.000 0.970 75 S CA -0.624 57.490 58.200 -0.143 0.000 0.912 75 S CB 0.137 63.189 63.200 -0.246 0.000 0.790 75 S HN 0.400 nan 8.310 nan 0.000 0.504 76 W N 2.546 123.889 121.300 0.072 0.000 2.387 76 W HA 0.529 5.189 4.660 0.000 0.000 0.310 76 W C -0.355 176.298 176.519 0.223 0.000 1.181 76 W CA -0.860 56.578 57.345 0.156 0.000 1.333 76 W CB 0.430 29.987 29.460 0.163 0.000 1.286 76 W HN 0.067 nan 8.180 nan 0.000 0.455 77 L N 4.323 125.763 121.223 0.362 0.000 2.292 77 L HA 0.620 4.960 4.340 0.000 0.000 0.284 77 L C 0.543 177.445 176.870 0.053 0.000 1.065 77 L CA -0.934 54.017 54.840 0.185 0.000 0.806 77 L CB 0.825 42.918 42.059 0.057 0.000 1.175 77 L HN 0.425 nan 8.230 nan 0.000 0.431 78 A N 4.309 126.986 122.820 -0.239 0.000 2.274 78 A HA 0.683 5.003 4.320 0.000 0.000 0.309 78 A C -0.473 176.642 177.584 -0.782 0.000 1.226 78 A CA -0.419 51.000 52.037 -1.029 0.000 0.853 78 A CB 0.972 19.014 19.000 -1.597 0.000 1.146 78 A HN 0.443 nan 8.150 nan 0.000 0.518 79 V N 2.381 121.962 119.914 -0.556 0.000 2.540 79 V HA 0.577 4.697 4.120 0.000 0.000 0.302 79 V C 0.064 176.081 176.094 -0.129 0.000 1.035 79 V CA -0.338 61.824 62.300 -0.231 0.000 0.873 79 V CB 1.942 33.696 31.823 -0.116 0.000 0.992 79 V HN 0.894 nan 8.190 nan 0.000 0.428 80 T N 4.071 118.625 114.554 0.000 0.000 2.812 80 T HA 0.565 4.915 4.350 0.000 0.000 0.282 80 T C -0.512 174.103 174.700 -0.141 0.000 0.990 80 T CA -0.299 61.790 62.100 -0.018 0.000 0.960 80 T CB 1.566 70.405 68.868 -0.048 0.000 0.948 80 T HN 0.367 nan 8.240 nan 0.000 0.438 81 V N 3.478 123.331 119.914 -0.102 0.000 2.427 81 V HA 0.352 4.472 4.120 0.000 0.000 0.286 81 V C 0.060 176.087 176.094 -0.111 0.000 1.034 81 V CA -0.916 61.320 62.300 -0.107 0.000 0.893 81 V CB 1.688 33.483 31.823 -0.047 0.000 0.982 81 V HN 0.801 nan 8.190 nan 0.000 0.452 82 D N 3.197 123.512 120.400 -0.142 0.000 2.336 82 D HA 0.127 4.767 4.640 0.000 0.000 0.249 82 D C 1.475 177.811 176.300 0.059 0.000 1.213 82 D CA 0.211 54.215 54.000 0.007 0.000 0.870 82 D CB 1.672 42.477 40.800 0.009 0.000 1.076 82 D HN 0.739 nan 8.370 nan 0.000 0.483 83 T N 1.174 115.792 114.554 0.106 0.000 2.977 83 T HA -0.057 4.293 4.350 0.000 0.000 0.271 83 T C 1.509 176.239 174.700 0.051 0.000 1.105 83 T CA 0.904 63.041 62.100 0.063 0.000 1.116 83 T CB 0.012 68.919 68.868 0.065 0.000 0.878 83 T HN 0.300 nan 8.240 nan 0.000 0.509 84 A N 2.285 125.146 122.820 0.069 0.000 1.859 84 A HA 0.171 4.491 4.320 0.000 0.000 0.212 84 A C 2.699 180.309 177.584 0.042 0.000 1.238 84 A CA 1.304 53.373 52.037 0.054 0.000 0.613 84 A CB -0.940 18.099 19.000 0.064 0.000 0.904 84 A HN 0.657 nan 8.150 nan 0.000 0.457 85 S N -1.872 113.856 115.700 0.048 0.000 2.453 85 S HA 0.039 4.509 4.470 0.000 0.000 0.231 85 S C 1.000 175.609 174.600 0.014 0.000 1.005 85 S CA 1.218 59.439 58.200 0.035 0.000 0.949 85 S CB -0.207 63.015 63.200 0.037 0.000 0.774 85 S HN 0.949 nan 8.310 nan 0.000 0.510 86 S N -0.131 115.567 115.700 -0.004 0.000 3.228 86 S HA -0.139 4.332 4.470 0.000 0.000 0.282 86 S C 0.376 174.933 174.600 -0.072 0.000 1.286 86 S CA 0.422 58.597 58.200 -0.041 0.000 1.066 86 S CB -2.160 61.008 63.200 -0.054 0.000 1.277 86 S HN 1.313 nan 8.310 nan 0.000 0.661 87 A N 1.278 124.059 122.820 -0.066 0.000 2.425 87 A HA 0.572 4.892 4.320 0.000 0.000 0.249 87 A C 0.445 177.950 177.584 -0.132 0.000 1.084 87 A CA 0.084 52.063 52.037 -0.097 0.000 0.781 87 A CB 0.230 19.178 19.000 -0.087 0.000 1.019 87 A HN 0.484 nan 8.150 nan 0.000 0.490 88 I N 2.047 122.542 120.570 -0.125 0.000 2.562 88 I HA 0.511 4.681 4.170 0.000 0.000 0.301 88 I C -0.484 175.568 176.117 -0.108 0.000 1.003 88 I CA -0.588 60.642 61.300 -0.117 0.000 1.127 88 I CB 1.364 39.315 38.000 -0.083 0.000 1.304 88 I HN 0.269 nan 8.210 nan 0.000 0.446 89 V N 5.408 125.257 119.914 -0.108 0.000 2.638 89 V HA 0.560 4.680 4.120 0.000 0.000 0.306 89 V C -0.490 175.644 176.094 0.068 0.000 1.052 89 V CA -0.743 61.523 62.300 -0.055 0.000 0.885 89 V CB 2.892 34.616 31.823 -0.165 0.000 0.999 89 V HN 0.565 nan 8.190 nan 0.000 0.424 90 V N 4.625 124.587 119.914 0.080 0.000 2.841 90 V HA 0.947 5.067 4.120 0.000 0.000 0.310 90 V C -0.361 175.797 176.094 0.106 0.000 1.090 90 V CA 0.175 62.526 62.300 0.085 0.000 0.930 90 V CB 2.633 34.465 31.823 0.015 0.000 1.014 90 V HN 1.105 nan 8.190 nan 0.000 0.425 91 T N 2.758 117.387 114.554 0.126 0.000 2.896 91 T HA 0.585 4.936 4.350 0.000 0.000 0.297 91 T C -0.830 173.822 174.700 -0.081 0.000 1.108 91 T CA -0.721 61.418 62.100 0.065 0.000 1.004 91 T CB 1.994 70.997 68.868 0.225 0.000 1.159 91 T HN 0.774 nan 8.240 nan 0.000 0.499 92 Q N 0.856 120.487 119.800 -0.281 0.000 2.257 92 Q HA 0.388 4.728 4.340 0.000 0.000 0.255 92 Q C -0.877 174.769 176.000 -0.591 0.000 0.920 92 Q CA -0.714 54.941 55.803 -0.246 0.000 0.927 92 Q CB 0.790 29.447 28.738 -0.136 0.000 1.229 92 Q HN 0.654 nan 8.270 nan 0.000 0.433 93 H N 0.606 119.780 119.070 0.174 0.000 2.851 93 H HA 0.187 4.743 4.556 0.000 0.000 0.372 93 H C 0.374 175.828 175.328 0.211 0.000 1.158 93 H CA -0.380 55.781 56.048 0.188 0.000 1.159 93 H CB 2.154 32.068 29.762 0.253 0.000 1.757 93 H HN 0.925 nan 8.280 nan 0.000 0.546 94 G N 0.866 109.805 108.800 0.232 0.000 2.623 94 G HA2 0.022 3.982 3.960 0.000 0.000 0.214 94 G HA3 0.022 3.982 3.960 0.000 0.000 0.214 94 G C 0.629 175.659 174.900 0.218 0.000 1.138 94 G CA 0.258 45.476 45.100 0.197 0.000 0.794 94 G HN 0.411 nan 8.290 nan 0.000 0.535 95 R N -1.358 119.187 120.500 0.074 0.000 2.663 95 R HA 0.381 4.721 4.340 0.000 0.000 0.267 95 R C -1.657 174.300 176.300 -0.572 0.000 1.038 95 R CA -0.714 55.245 56.100 -0.234 0.000 0.886 95 R CB 2.049 32.249 30.300 -0.167 0.000 1.249 95 R HN 0.040 nan 8.270 nan 0.000 0.463 96 V N 1.798 121.096 119.914 -1.026 0.000 2.320 96 V HA 0.635 4.755 4.120 0.000 0.000 0.265 96 V C -0.520 175.021 176.094 -0.922 0.000 1.048 96 V CA 0.351 61.841 62.300 -1.350 0.000 0.865 96 V CB 0.667 31.275 31.823 -2.025 0.000 1.043 96 V HN 0.833 nan 8.190 nan 0.000 0.474 97 T N 1.539 115.662 114.554 -0.719 0.000 2.907 97 T HA 0.450 4.800 4.350 0.000 0.000 0.290 97 T C 0.986 175.400 174.700 -0.478 0.000 1.066 97 T CA 0.091 61.888 62.100 -0.504 0.000 1.012 97 T CB 1.560 70.219 68.868 -0.349 0.000 1.184 97 T HN 0.422 nan 8.240 nan 0.000 0.522 98 S N 0.028 115.509 115.700 -0.365 0.000 2.374 98 S HA -0.123 4.347 4.470 0.000 0.000 0.227 98 S C 2.054 176.452 174.600 -0.336 0.000 1.037 98 S CA 1.425 59.446 58.200 -0.299 0.000 1.024 98 S CB -0.561 62.533 63.200 -0.176 0.000 0.861 98 S HN 0.570 nan 8.310 nan 0.000 0.456 99 V N 1.575 121.283 119.914 -0.342 0.000 2.548 99 V HA -0.112 4.008 4.120 0.000 0.000 0.249 99 V C 2.521 178.259 176.094 -0.593 0.000 1.055 99 V CA 1.401 63.420 62.300 -0.468 0.000 1.065 99 V CB -1.073 30.500 31.823 -0.417 0.000 0.681 99 V HN 0.529 nan 8.190 nan 0.000 0.462 100 A N 0.128 122.688 122.820 -0.434 0.000 1.933 100 A HA -0.136 4.184 4.320 0.000 0.000 0.218 100 A C 2.417 179.728 177.584 -0.455 0.000 1.175 100 A CA 2.094 53.901 52.037 -0.383 0.000 0.628 100 A CB -0.663 18.114 19.000 -0.371 0.000 0.814 100 A HN 0.553 nan 8.150 nan 0.000 0.444 101 A N -0.695 121.870 122.820 -0.425 0.000 1.873 101 A HA -0.184 4.136 4.320 0.000 0.000 0.215 101 A C 2.118 179.249 177.584 -0.755 0.000 1.186 101 A CA 1.604 53.269 52.037 -0.620 0.000 0.616 101 A CB -0.599 18.031 19.000 -0.617 0.000 0.823 101 A HN 0.633 nan 8.150 nan 0.000 0.442 102 Q N -0.982 118.432 119.800 -0.643 0.000 2.084 102 Q HA -0.210 4.130 4.340 0.000 0.000 0.202 102 Q C 1.948 177.718 176.000 -0.383 0.000 0.978 102 Q CA 1.793 57.059 55.803 -0.894 0.000 0.844 102 Q CB -0.378 27.765 28.738 -0.991 0.000 0.898 102 Q HN 0.870 nan 8.270 nan 0.000 0.426 103 H N -1.356 117.576 119.070 -0.230 0.000 2.353 103 H HA -0.156 4.400 4.556 0.000 0.000 0.300 103 H C 2.154 177.512 175.328 0.050 0.000 1.090 103 H CA 1.086 57.136 56.048 0.004 0.000 1.327 103 H CB 0.054 29.876 29.762 0.101 0.000 1.383 103 H HN 0.345 nan 8.280 nan 0.000 0.508 104 H N 0.134 119.206 119.070 0.003 0.000 2.290 104 H HA -0.205 4.351 4.556 0.000 0.000 0.298 104 H C 1.835 177.177 175.328 0.023 0.000 1.087 104 H CA 1.912 57.930 56.048 -0.051 0.000 1.291 104 H CB -0.330 29.209 29.762 -0.371 0.000 1.369 104 H HN 0.357 nan 8.280 nan 0.000 0.492 105 W N 0.592 121.772 121.300 -0.200 0.000 2.425 105 W HA 0.053 4.713 4.660 0.000 0.000 0.277 105 W C 2.711 179.248 176.519 0.030 0.000 1.231 105 W CA 1.192 58.467 57.345 -0.118 0.000 1.248 105 W CB -1.130 28.294 29.460 -0.059 0.000 1.117 105 W HN 0.434 nan 8.180 nan 0.000 0.568 106 A N 0.272 123.282 122.820 0.317 0.000 1.902 106 A HA -0.185 4.135 4.320 0.000 0.000 0.217 106 A C 2.054 179.737 177.584 0.164 0.000 1.181 106 A CA 2.521 54.762 52.037 0.339 0.000 0.623 106 A CB -1.080 18.175 19.000 0.425 0.000 0.818 106 A HN 0.202 nan 8.150 nan 0.000 0.443 107 T N 0.425 115.031 114.554 0.087 0.000 2.674 107 T HA -0.031 4.320 4.350 0.000 0.000 0.265 107 T C 2.287 176.971 174.700 -0.026 0.000 1.039 107 T CA 1.755 63.868 62.100 0.021 0.000 1.150 107 T CB -0.615 68.249 68.868 -0.007 0.000 0.864 107 T HN 0.610 nan 8.240 nan 0.000 0.427 108 A N 1.340 124.074 122.820 -0.143 0.000 1.873 108 A HA -0.111 4.209 4.320 0.000 0.000 0.218 108 A C 2.325 179.965 177.584 0.095 0.000 1.193 108 A CA 1.607 53.524 52.037 -0.200 0.000 0.629 108 A CB -1.024 17.681 19.000 -0.491 0.000 0.826 108 A HN 0.528 nan 8.150 nan 0.000 0.447 109 I N -0.255 120.499 120.570 0.307 0.000 2.151 109 I HA -0.351 3.819 4.170 0.000 0.000 0.243 109 I C 2.930 179.128 176.117 0.136 0.000 1.080 109 I CA 1.284 62.728 61.300 0.241 0.000 1.339 109 I CB -0.348 37.572 38.000 -0.133 0.000 1.039 109 I HN 0.385 nan 8.210 nan 0.000 0.409 110 A N -0.087 122.795 122.820 0.104 0.000 2.019 110 A HA -0.109 4.211 4.320 0.000 0.000 0.219 110 A C 2.351 179.989 177.584 0.089 0.000 1.164 110 A CA 1.594 53.692 52.037 0.100 0.000 0.644 110 A CB -0.600 18.457 19.000 0.094 0.000 0.805 110 A HN 0.290 nan 8.150 nan 0.000 0.449 111 V N -0.937 119.022 119.914 0.074 0.000 2.500 111 V HA -0.012 4.108 4.120 0.000 0.000 0.243 111 V C 2.135 178.275 176.094 0.077 0.000 1.039 111 V CA 1.495 63.830 62.300 0.058 0.000 1.053 111 V CB -0.314 31.517 31.823 0.013 0.000 0.695 111 V HN 0.529 nan 8.190 nan 0.000 0.463 112 L N -0.657 120.634 121.223 0.114 0.000 2.609 112 L HA 0.571 4.911 4.340 0.000 0.000 0.230 112 L C 1.008 178.017 176.870 0.231 0.000 1.087 112 L CA 0.658 55.599 54.840 0.169 0.000 0.874 112 L CB 0.216 42.386 42.059 0.185 0.000 1.114 112 L HN 0.512 nan 8.230 nan 0.000 0.488 113 G N 0.954 109.884 108.800 0.216 0.000 2.603 113 G HA2 -0.171 3.789 3.960 0.000 0.000 0.686 113 G HA3 -0.171 3.789 3.960 0.000 0.000 0.686 113 G C -0.829 174.131 174.900 0.100 0.000 1.286 113 G CA -0.849 44.339 45.100 0.146 0.000 0.871 113 G HN 0.070 nan 8.290 nan 0.000 0.568 114 R N 1.191 121.676 120.500 -0.025 0.000 2.267 114 R HA 0.449 4.789 4.340 0.000 0.000 0.319 114 R C -1.691 174.402 176.300 -0.345 0.000 1.067 114 R CA -1.114 54.864 56.100 -0.203 0.000 0.936 114 R CB 0.784 31.053 30.300 -0.051 0.000 1.006 114 R HN 0.519 nan 8.270 nan 0.000 0.452 115 P HA 0.208 nan 4.420 nan 0.000 0.278 115 P C -0.299 176.727 177.300 -0.457 0.000 1.266 115 P CA -0.519 62.130 63.100 -0.751 0.000 0.807 115 P CB 1.033 31.776 31.700 -1.594 0.000 1.094 116 K N -0.380 119.831 120.400 -0.315 0.000 2.116 116 K HA 0.233 4.553 4.320 0.000 0.000 0.203 116 K C 0.961 177.435 176.600 -0.210 0.000 1.052 116 K CA 0.943 57.108 56.287 -0.203 0.000 0.952 116 K CB -0.421 32.003 32.500 -0.127 0.000 0.729 116 K HN 0.653 nan 8.250 nan 0.000 0.446 117 A N 0.446 123.114 122.820 -0.253 0.000 2.606 117 A HA 0.710 5.031 4.320 0.000 0.000 0.293 117 A C -1.354 176.106 177.584 -0.206 0.000 1.082 117 A CA -0.728 51.194 52.037 -0.191 0.000 0.685 117 A CB 1.283 20.227 19.000 -0.093 0.000 1.284 117 A HN 0.065 nan 8.150 nan 0.000 0.408 118 I N 0.753 121.248 120.570 -0.125 0.000 2.466 118 I HA 0.404 4.575 4.170 0.000 0.000 0.289 118 I C -0.441 175.744 176.117 0.114 0.000 1.026 118 I CA -0.679 60.597 61.300 -0.040 0.000 1.078 118 I CB 2.267 40.099 38.000 -0.280 0.000 1.249 118 I HN 0.629 nan 8.210 nan 0.000 0.429 119 K N 4.862 125.326 120.400 0.107 0.000 2.263 119 K HA 0.548 4.869 4.320 0.000 0.000 0.272 119 K C -0.274 176.359 176.600 0.056 0.000 1.033 119 K CA -0.221 56.111 56.287 0.075 0.000 0.884 119 K CB 1.070 33.599 32.500 0.047 0.000 1.107 119 K HN 0.765 nan 8.250 nan 0.000 0.460 120 T N -0.315 114.263 114.554 0.040 0.000 2.773 120 T HA 0.480 4.830 4.350 0.000 0.000 0.278 120 T C -0.322 174.365 174.700 -0.021 0.000 1.011 120 T CA -0.882 61.142 62.100 -0.127 0.000 1.014 120 T CB 0.995 69.588 68.868 -0.459 0.000 1.293 120 T HN 0.544 nan 8.240 nan 0.000 0.554 121 D N -0.600 119.814 120.400 0.024 0.000 2.539 121 D HA 0.204 4.844 4.640 0.000 0.000 0.276 121 D C 0.273 176.708 176.300 0.226 0.000 1.206 121 D CA -0.919 53.160 54.000 0.130 0.000 1.081 121 D CB 0.269 41.162 40.800 0.155 0.000 1.142 121 D HN 0.598 nan 8.370 nan 0.000 0.595 122 N N -1.153 117.656 118.700 0.182 0.000 2.362 122 N HA 0.084 4.824 4.740 0.000 0.000 0.204 122 N C 0.438 176.065 175.510 0.196 0.000 1.166 122 N CA -0.205 52.953 53.050 0.179 0.000 0.831 122 N CB -0.046 38.502 38.487 0.101 0.000 1.008 122 N HN 0.514 nan 8.380 nan 0.000 0.472 123 G N 0.295 109.256 108.800 0.267 0.000 2.368 123 G HA2 -0.109 3.851 3.960 0.000 0.000 0.233 123 G HA3 -0.109 3.851 3.960 0.000 0.000 0.233 123 G C 1.033 175.964 174.900 0.052 0.000 1.267 123 G CA -0.074 45.102 45.100 0.125 0.000 0.873 123 G HN 0.307 nan 8.290 nan 0.000 0.539 124 S N 0.131 115.789 115.700 -0.070 0.000 2.447 124 S HA -0.218 4.252 4.470 0.000 0.000 0.233 124 S C 2.356 176.868 174.600 -0.146 0.000 1.006 124 S CA 1.222 59.378 58.200 -0.072 0.000 0.957 124 S CB -0.835 62.306 63.200 -0.098 0.000 0.773 124 S HN 1.111 nan 8.310 nan 0.000 0.507 125 C N -0.302 118.786 119.300 -0.353 0.000 2.437 125 C HA 0.244 4.704 4.460 0.000 0.000 0.283 125 C C 1.821 176.616 174.990 -0.325 0.000 1.424 125 C CA -0.372 58.360 59.018 -0.476 0.000 1.782 125 C CB -2.007 25.245 27.740 -0.814 0.000 1.833 125 C HN 0.443 nan 8.230 nan 0.000 0.532 126 F N 1.971 121.946 119.950 0.042 0.000 2.717 126 F HA 0.170 4.697 4.527 0.000 0.000 0.295 126 F C 2.333 178.267 175.800 0.224 0.000 1.117 126 F CA 1.090 59.185 58.000 0.158 0.000 1.361 126 F CB -0.630 38.530 39.000 0.267 0.000 1.112 126 F HN 0.331 nan 8.300 nan 0.000 0.594 127 T N -2.906 111.846 114.554 0.329 0.000 3.085 127 T HA 0.197 4.548 4.350 0.000 0.000 0.264 127 T C 0.742 175.535 174.700 0.155 0.000 1.019 127 T CA 0.047 62.306 62.100 0.264 0.000 0.910 127 T CB -0.680 68.316 68.868 0.213 0.000 1.059 127 T HN 0.065 nan 8.240 nan 0.000 0.542 128 S N 0.811 116.577 115.700 0.110 0.000 2.608 128 S HA 0.354 4.824 4.470 0.000 0.000 0.261 128 S C 1.294 175.950 174.600 0.093 0.000 1.314 128 S CA -0.837 57.401 58.200 0.062 0.000 0.992 128 S CB 1.256 64.462 63.200 0.009 0.000 0.935 128 S HN 0.076 nan 8.310 nan 0.000 0.564 129 K N 0.523 120.966 120.400 0.071 0.000 2.097 129 K HA -0.074 4.246 4.320 0.000 0.000 0.205 129 K C 2.419 179.080 176.600 0.103 0.000 1.050 129 K CA 1.319 57.656 56.287 0.082 0.000 0.938 129 K CB -0.791 31.744 32.500 0.058 0.000 0.718 129 K HN 0.680 nan 8.250 nan 0.000 0.442 130 S N 0.015 115.767 115.700 0.086 0.000 2.370 130 S HA -0.136 4.334 4.470 0.000 0.000 0.226 130 S C 1.806 176.516 174.600 0.183 0.000 1.033 130 S CA 2.082 60.347 58.200 0.109 0.000 1.011 130 S CB -0.127 63.104 63.200 0.051 0.000 0.852 130 S HN 0.370 nan 8.310 nan 0.000 0.457 131 T N 1.100 115.759 114.554 0.174 0.000 2.851 131 T HA 0.097 4.447 4.350 0.000 0.000 0.262 131 T C 1.941 176.825 174.700 0.307 0.000 1.043 131 T CA 0.832 63.088 62.100 0.261 0.000 1.140 131 T CB -0.188 68.821 68.868 0.236 0.000 0.872 131 T HN 0.207 nan 8.240 nan 0.000 0.446 132 R N 1.392 122.033 120.500 0.235 0.000 2.096 132 R HA -0.089 4.251 4.340 0.000 0.000 0.240 132 R C 2.376 178.798 176.300 0.205 0.000 1.139 132 R CA 1.483 57.711 56.100 0.213 0.000 0.952 132 R CB -0.503 29.901 30.300 0.174 0.000 0.854 132 R HN 0.315 nan 8.270 nan 0.000 0.436 133 E N -1.120 119.201 120.200 0.202 0.000 2.107 133 E HA -0.170 4.180 4.350 0.000 0.000 0.191 133 E C 1.702 178.450 176.600 0.246 0.000 0.982 133 E CA 1.138 57.646 56.400 0.180 0.000 0.809 133 E CB -0.378 29.410 29.700 0.147 0.000 0.756 133 E HN 0.433 nan 8.360 nan 0.000 0.459 134 W N 0.356 121.747 121.300 0.150 0.000 2.358 134 W HA -0.117 4.543 4.660 0.000 0.000 0.303 134 W C 1.612 178.292 176.519 0.268 0.000 1.208 134 W CA 1.543 59.025 57.345 0.228 0.000 1.274 134 W CB -0.101 29.519 29.460 0.266 0.000 1.138 134 W HN 0.105 nan 8.180 nan 0.000 0.515 135 L N 0.122 121.657 121.223 0.521 0.000 2.109 135 L HA -0.112 4.228 4.340 0.000 0.000 0.207 135 L C 2.708 179.652 176.870 0.123 0.000 1.086 135 L CA 1.246 56.261 54.840 0.292 0.000 0.760 135 L CB -1.230 40.925 42.059 0.160 0.000 0.910 135 L HN 0.051 nan 8.230 nan 0.000 0.437 136 A N 0.322 123.206 122.820 0.107 0.000 1.930 136 A HA -0.231 4.089 4.320 0.000 0.000 0.217 136 A C 2.386 179.957 177.584 -0.021 0.000 1.175 136 A CA 1.628 53.691 52.037 0.042 0.000 0.627 136 A CB -0.562 18.468 19.000 0.050 0.000 0.815 136 A HN 0.386 nan 8.150 nan 0.000 0.443 137 R N -1.794 118.673 120.500 -0.055 0.000 2.127 137 R HA -0.196 4.144 4.340 0.000 0.000 0.238 137 R C 1.614 177.713 176.300 -0.335 0.000 1.134 137 R CA 1.951 57.934 56.100 -0.197 0.000 0.975 137 R CB -0.357 29.796 30.300 -0.245 0.000 0.865 137 R HN 0.654 nan 8.270 nan 0.000 0.447 138 W N -0.468 120.640 121.300 -0.319 0.000 2.942 138 W HA 0.317 4.977 4.660 0.000 0.000 0.263 138 W C 0.979 177.370 176.519 -0.214 0.000 1.296 138 W CA 0.792 57.942 57.345 -0.325 0.000 1.504 138 W CB 0.479 29.652 29.460 -0.478 0.000 1.096 138 W HN 0.363 nan 8.180 nan 0.000 0.639 139 G N 1.421 110.232 108.800 0.018 0.000 2.212 139 G HA2 -0.294 3.666 3.960 0.000 0.000 0.255 139 G HA3 -0.294 3.666 3.960 0.000 0.000 0.255 139 G C -0.318 174.568 174.900 -0.023 0.000 1.062 139 G CA -0.293 44.800 45.100 -0.010 0.000 0.815 139 G HN 0.182 nan 8.290 nan 0.000 0.497 140 I N 0.760 121.311 120.570 -0.032 0.000 2.354 140 I HA 0.609 4.779 4.170 0.000 0.000 0.292 140 I C 0.858 176.929 176.117 -0.078 0.000 0.989 140 I CA -0.743 60.487 61.300 -0.116 0.000 1.188 140 I CB 1.802 39.661 38.000 -0.234 0.000 1.342 140 I HN 0.312 nan 8.210 nan 0.000 0.457 141 A N 5.025 127.797 122.820 -0.080 0.000 2.371 141 A HA 0.359 4.679 4.320 0.000 0.000 0.257 141 A C -0.742 176.853 177.584 0.019 0.000 1.089 141 A CA 0.137 52.159 52.037 -0.024 0.000 0.794 141 A CB 0.121 19.096 19.000 -0.041 0.000 1.029 141 A HN 0.750 nan 8.150 nan 0.000 0.488 142 H N 0.310 119.341 119.070 -0.066 0.000 2.609 142 H HA 0.633 5.189 4.556 0.000 0.000 0.344 142 H C -0.632 174.682 175.328 -0.023 0.000 1.040 142 H CA 0.287 56.301 56.048 -0.056 0.000 1.216 142 H CB 1.540 31.292 29.762 -0.017 0.000 1.529 142 H HN 0.664 nan 8.280 nan 0.000 0.519 143 T N 3.716 118.113 114.554 -0.262 0.000 2.841 143 T HA 0.577 4.927 4.350 0.000 0.000 0.283 143 T C -0.111 174.382 174.700 -0.346 0.000 1.000 143 T CA -0.094 61.840 62.100 -0.278 0.000 0.977 143 T CB 0.565 69.368 68.868 -0.108 0.000 0.979 143 T HN 0.807 nan 8.240 nan 0.000 0.446 144 T N 1.638 116.020 114.554 -0.287 0.000 2.864 144 T HA 0.976 5.327 4.350 0.000 0.000 0.276 144 T C 0.579 175.245 174.700 -0.056 0.000 1.006 144 T CA -0.150 61.858 62.100 -0.154 0.000 0.970 144 T CB 1.340 70.147 68.868 -0.102 0.000 1.420 144 T HN 1.218 nan 8.240 nan 0.000 0.601 145 G N -0.713 108.082 108.800 -0.008 0.000 2.325 145 G HA2 0.468 4.428 3.960 0.000 0.000 0.295 145 G HA3 0.468 4.428 3.960 0.000 0.000 0.295 145 G C -2.200 172.723 174.900 0.037 0.000 1.274 145 G CA -0.782 44.323 45.100 0.010 0.000 0.857 145 G HN 0.752 nan 8.290 nan 0.000 0.499 146 I N 1.512 122.105 120.570 0.037 0.000 2.648 146 I HA 0.563 4.733 4.170 0.000 0.000 0.304 146 I C -2.056 174.094 176.117 0.055 0.000 1.009 146 I CA -2.597 58.733 61.300 0.049 0.000 1.114 146 I CB 1.965 39.987 38.000 0.037 0.000 1.293 146 I HN 0.160 nan 8.210 nan 0.000 0.449 147 P HA 0.042 nan 4.420 nan 0.000 0.263 147 P C 0.754 178.087 177.300 0.054 0.000 1.162 147 P CA 1.194 64.338 63.100 0.074 0.000 0.758 147 P CB 0.234 31.980 31.700 0.077 0.000 0.773 148 G N 2.698 111.530 108.800 0.053 0.000 2.228 148 G HA2 -0.345 3.615 3.960 0.000 0.000 0.270 148 G HA3 -0.345 3.615 3.960 0.000 0.000 0.270 148 G C 0.217 175.135 174.900 0.029 0.000 0.976 148 G CA 0.447 45.571 45.100 0.039 0.000 0.636 148 G HN 0.897 nan 8.290 nan 0.000 0.542 149 N N 0.960 119.678 118.700 0.030 0.000 2.276 149 N HA 0.257 4.997 4.740 0.000 0.000 0.279 149 N C 1.464 176.984 175.510 0.017 0.000 1.379 149 N CA 1.276 54.340 53.050 0.022 0.000 0.886 149 N CB 0.442 38.941 38.487 0.021 0.000 1.199 149 N HN 0.679 nan 8.380 nan 0.000 0.493 150 S N 1.829 117.537 115.700 0.014 0.000 2.393 150 S HA -0.461 4.009 4.470 0.000 0.000 0.234 150 S C 1.542 176.148 174.600 0.010 0.000 1.064 150 S CA 1.361 59.567 58.200 0.011 0.000 1.088 150 S CB -0.782 62.423 63.200 0.008 0.000 0.939 150 S HN 0.775 nan 8.310 nan 0.000 0.448 151 Q N 2.110 121.915 119.800 0.009 0.000 1.968 151 Q HA -0.204 4.136 4.340 0.000 0.000 0.216 151 Q C 1.600 177.606 176.000 0.010 0.000 1.037 151 Q CA 2.287 58.094 55.803 0.007 0.000 0.889 151 Q CB -0.958 27.782 28.738 0.005 0.000 0.998 151 Q HN 0.718 nan 8.270 nan 0.000 0.417 152 G N -1.073 107.734 108.800 0.013 0.000 4.379 152 G HA2 0.203 4.163 3.960 0.000 0.000 0.290 152 G HA3 0.203 4.163 3.960 0.000 0.000 0.290 152 G C 0.195 175.108 174.900 0.022 0.000 1.065 152 G CA -0.239 44.872 45.100 0.018 0.000 0.833 152 G HN 0.225 nan 8.290 nan 0.000 0.512 153 Q N -0.683 119.129 119.800 0.021 0.000 1.988 153 Q HA 0.249 4.589 4.340 0.000 0.000 0.202 153 Q C 1.777 177.789 176.000 0.020 0.000 0.760 153 Q CA 0.425 56.243 55.803 0.025 0.000 0.940 153 Q CB 0.970 29.728 28.738 0.033 0.000 1.214 153 Q HN 0.363 nan 8.270 nan 0.000 0.432 154 A N 0.661 123.489 122.820 0.014 0.000 1.898 154 A HA -0.039 4.281 4.320 0.000 0.000 0.214 154 A C 2.040 179.625 177.584 0.002 0.000 1.183 154 A CA 1.116 53.158 52.037 0.009 0.000 0.622 154 A CB -0.252 18.752 19.000 0.006 0.000 0.824 154 A HN 0.281 nan 8.150 nan 0.000 0.444 155 M N -0.837 118.763 119.600 0.001 0.000 2.175 155 M HA -0.084 4.396 4.480 0.000 0.000 0.264 155 M C 1.992 178.284 176.300 -0.013 0.000 1.063 155 M CA 1.507 56.802 55.300 -0.009 0.000 1.119 155 M CB -0.070 32.527 32.600 -0.005 0.000 1.377 155 M HN 0.232 nan 8.290 nan 0.000 0.415 156 V N 0.025 119.937 119.914 -0.003 0.000 2.548 156 V HA -0.185 3.935 4.120 0.000 0.000 0.249 156 V C 2.175 178.268 176.094 -0.002 0.000 1.055 156 V CA 1.688 63.984 62.300 -0.005 0.000 1.065 156 V CB -0.439 31.388 31.823 0.007 0.000 0.681 156 V HN 0.462 nan 8.190 nan 0.000 0.462 157 E N -0.129 120.076 120.200 0.007 0.000 2.150 157 E HA -0.181 4.169 4.350 0.000 0.000 0.193 157 E C 2.363 178.961 176.600 -0.004 0.000 0.985 157 E CA 0.768 57.174 56.400 0.010 0.000 0.814 157 E CB -0.164 29.546 29.700 0.017 0.000 0.752 157 E HN 0.467 nan 8.360 nan 0.000 0.466 158 R N 0.189 120.681 120.500 -0.013 0.000 2.075 158 R HA -0.052 4.288 4.340 0.000 0.000 0.232 158 R C 2.128 178.406 176.300 -0.036 0.000 1.126 158 R CA 1.142 57.227 56.100 -0.025 0.000 0.963 158 R CB -0.131 30.150 30.300 -0.032 0.000 0.858 158 R HN 0.072 nan 8.270 nan 0.000 0.435 159 A N 1.531 124.328 122.820 -0.038 0.000 1.930 159 A HA -0.163 4.157 4.320 0.000 0.000 0.217 159 A C 1.734 179.296 177.584 -0.036 0.000 1.175 159 A CA 1.410 53.419 52.037 -0.048 0.000 0.627 159 A CB -0.507 18.462 19.000 -0.052 0.000 0.815 159 A HN 0.387 nan 8.150 nan 0.000 0.443 160 N N -0.214 118.473 118.700 -0.022 0.000 2.149 160 N HA -0.169 4.571 4.740 0.000 0.000 0.188 160 N C 1.861 177.360 175.510 -0.017 0.000 1.019 160 N CA 1.208 54.250 53.050 -0.014 0.000 0.857 160 N CB -0.442 38.047 38.487 0.004 0.000 0.997 160 N HN 0.420 nan 8.380 nan 0.000 0.426 161 R N 1.125 121.614 120.500 -0.019 0.000 2.057 161 R HA 0.063 4.403 4.340 0.000 0.000 0.229 161 R C 2.365 178.650 176.300 -0.025 0.000 1.136 161 R CA 0.575 56.663 56.100 -0.020 0.000 0.952 161 R CB -0.637 29.651 30.300 -0.019 0.000 0.848 161 R HN 0.222 nan 8.270 nan 0.000 0.430 162 L N 0.999 122.201 121.223 -0.035 0.000 2.043 162 L HA -0.263 4.077 4.340 0.000 0.000 0.212 162 L C 2.616 179.467 176.870 -0.032 0.000 1.075 162 L CA 1.125 55.940 54.840 -0.042 0.000 0.752 162 L CB -0.621 41.398 42.059 -0.066 0.000 0.891 162 L HN 0.213 nan 8.230 nan 0.000 0.432 163 L N -0.023 121.182 121.223 -0.029 0.000 2.005 163 L HA -0.180 4.160 4.340 0.000 0.000 0.207 163 L C 2.486 179.349 176.870 -0.011 0.000 1.072 163 L CA 1.812 56.641 54.840 -0.019 0.000 0.744 163 L CB -0.474 41.572 42.059 -0.021 0.000 0.895 163 L HN 0.046 nan 8.230 nan 0.000 0.433 164 K N -0.493 119.898 120.400 -0.015 0.000 2.147 164 K HA -0.164 4.156 4.320 0.000 0.000 0.205 164 K C 1.905 178.500 176.600 -0.009 0.000 1.049 164 K CA 1.351 57.630 56.287 -0.014 0.000 0.936 164 K CB -0.258 32.229 32.500 -0.020 0.000 0.722 164 K HN 0.455 nan 8.250 nan 0.000 0.446 165 D N 0.738 121.132 120.400 -0.010 0.000 2.084 165 D HA -0.144 4.496 4.640 0.000 0.000 0.194 165 D C 1.895 178.196 176.300 0.002 0.000 0.990 165 D CA 1.046 55.043 54.000 -0.006 0.000 0.826 165 D CB 0.217 41.010 40.800 -0.011 0.000 0.971 165 D HN -0.031 nan 8.370 nan 0.000 0.453 166 K N 0.923 121.325 120.400 0.003 0.000 2.063 166 K HA -0.112 4.208 4.320 0.000 0.000 0.208 166 K C 2.349 178.964 176.600 0.025 0.000 1.048 166 K CA 0.466 56.763 56.287 0.015 0.000 0.928 166 K CB -0.687 31.823 32.500 0.017 0.000 0.713 166 K HN 0.298 nan 8.250 nan 0.000 0.442 167 I N 0.341 120.923 120.570 0.021 0.000 2.163 167 I HA -0.317 3.853 4.170 0.000 0.000 0.243 167 I C 2.766 178.904 176.117 0.035 0.000 1.085 167 I CA 1.258 62.575 61.300 0.029 0.000 1.347 167 I CB -0.252 37.757 38.000 0.015 0.000 1.044 167 I HN 0.207 nan 8.210 nan 0.000 0.408 168 R N 0.836 121.349 120.500 0.023 0.000 2.070 168 R HA -0.165 4.175 4.340 0.000 0.000 0.233 168 R C 2.323 178.639 176.300 0.027 0.000 1.137 168 R CA 1.914 58.029 56.100 0.024 0.000 0.945 168 R CB -0.328 29.979 30.300 0.011 0.000 0.845 168 R HN 0.147 nan 8.270 nan 0.000 0.430 169 V N 1.607 121.533 119.914 0.020 0.000 2.332 169 V HA -0.265 3.855 4.120 0.000 0.000 0.248 169 V C 2.418 178.525 176.094 0.020 0.000 1.055 169 V CA 1.798 64.108 62.300 0.016 0.000 1.038 169 V CB -0.397 31.435 31.823 0.014 0.000 0.651 169 V HN 0.356 nan 8.190 nan 0.000 0.450 170 L N -0.230 121.013 121.223 0.034 0.000 2.056 170 L HA -0.101 4.239 4.340 0.000 0.000 0.207 170 L C 2.710 179.610 176.870 0.050 0.000 1.078 170 L CA 1.442 56.307 54.840 0.042 0.000 0.749 170 L CB -0.783 41.312 42.059 0.061 0.000 0.901 170 L HN 0.355 nan 8.230 nan 0.000 0.433 171 A N -0.044 122.827 122.820 0.084 0.000 1.873 171 A HA -0.195 4.125 4.320 0.000 0.000 0.215 171 A C 2.163 179.780 177.584 0.056 0.000 1.186 171 A CA 1.459 53.594 52.037 0.164 0.000 0.616 171 A CB -0.401 18.712 19.000 0.188 0.000 0.823 171 A HN 0.403 nan 8.150 nan 0.000 0.442 172 E N -0.691 119.525 120.200 0.026 0.000 2.150 172 E HA -0.090 4.260 4.350 0.000 0.000 0.193 172 E C 2.046 178.604 176.600 -0.070 0.000 0.985 172 E CA 0.582 56.972 56.400 -0.016 0.000 0.814 172 E CB -0.299 29.400 29.700 -0.001 0.000 0.752 172 E HN 0.625 nan 8.360 nan 0.000 0.466 173 G N 1.249 110.014 108.800 -0.059 0.000 2.432 173 G HA2 -0.228 3.732 3.960 0.000 0.000 0.219 173 G HA3 -0.228 3.732 3.960 0.000 0.000 0.219 173 G C 1.070 175.884 174.900 -0.143 0.000 1.135 173 G CA 0.753 45.808 45.100 -0.074 0.000 0.767 173 G HN 0.132 nan 8.290 nan 0.000 0.550 174 D N -0.134 120.123 120.400 -0.239 0.000 2.340 174 D HA 0.228 4.868 4.640 0.000 0.000 0.220 174 D C 1.935 177.812 176.300 -0.704 0.000 1.039 174 D CA 0.838 54.572 54.000 -0.444 0.000 0.866 174 D CB 0.240 40.730 40.800 -0.517 0.000 0.913 174 D HN 0.396 nan 8.370 nan 0.000 0.523 175 G N 0.463 108.976 108.800 -0.477 0.000 2.195 175 G HA2 -0.244 3.716 3.960 0.000 0.000 0.224 175 G HA3 -0.244 3.716 3.960 0.000 0.000 0.224 175 G C -0.018 174.732 174.900 -0.249 0.000 0.990 175 G CA -0.553 44.334 45.100 -0.355 0.000 0.639 175 G HN 0.180 nan 8.290 nan 0.000 0.514 176 F N 1.566 121.513 119.950 -0.005 0.000 2.375 176 F HA 0.663 5.190 4.527 0.000 0.000 0.362 176 F C 1.428 177.223 175.800 -0.009 0.000 1.129 176 F CA -1.197 56.798 58.000 -0.007 0.000 1.154 176 F CB 1.078 40.073 39.000 -0.008 0.000 1.205 176 F HN -0.119 nan 8.300 nan 0.000 0.513 177 M N 1.486 121.174 119.600 0.147 0.000 2.501 177 M HA 0.101 4.581 4.480 0.000 0.000 0.261 177 M C 1.169 177.508 176.300 0.064 0.000 1.129 177 M CA 0.957 56.302 55.300 0.075 0.000 1.126 177 M CB -0.355 32.271 32.600 0.043 0.000 1.359 177 M HN 0.467 nan 8.290 nan 0.000 0.471 178 K N -0.335 120.108 120.400 0.072 0.000 4.675 178 K HA 0.313 4.633 4.320 0.000 0.000 0.244 178 K C 0.602 177.214 176.600 0.020 0.000 1.075 178 K CA -0.675 55.631 56.287 0.033 0.000 1.964 178 K CB 0.488 32.999 32.500 0.017 0.000 2.954 178 K HN -0.025 nan 8.250 nan 0.000 0.670 179 R N 1.559 122.050 120.500 -0.014 0.000 2.490 179 R HA 0.232 4.572 4.340 0.000 0.000 0.280 179 R C -0.461 175.760 176.300 -0.132 0.000 1.077 179 R CA -0.133 55.931 56.100 -0.061 0.000 1.065 179 R CB 0.263 30.520 30.300 -0.071 0.000 1.003 179 R HN 0.259 nan 8.270 nan 0.000 0.470 180 I N 6.427 126.885 120.570 -0.186 0.000 2.371 180 I HA 0.181 4.351 4.170 0.000 0.000 0.290 180 I C -1.885 173.979 176.117 -0.422 0.000 1.028 180 I CA -2.190 58.864 61.300 -0.410 0.000 1.345 180 I CB 1.344 39.202 38.000 -0.236 0.000 1.407 180 I HN 0.436 nan 8.210 nan 0.000 0.501 181 P HA -0.048 nan 4.420 nan 0.000 0.260 181 P C 0.755 177.911 177.300 -0.240 0.000 1.172 181 P CA 0.388 63.265 63.100 -0.372 0.000 0.760 181 P CB 0.366 31.822 31.700 -0.406 0.000 0.773 182 T N 1.337 115.801 114.554 -0.150 0.000 2.680 182 T HA -0.219 4.131 4.350 0.000 0.000 0.268 182 T C 1.663 176.314 174.700 -0.081 0.000 1.033 182 T CA 2.342 64.382 62.100 -0.099 0.000 1.152 182 T CB -0.642 68.185 68.868 -0.069 0.000 0.859 182 T HN 0.588 nan 8.240 nan 0.000 0.452 183 S N 0.590 116.244 115.700 -0.077 0.000 2.522 183 S HA 0.067 4.537 4.470 0.000 0.000 0.227 183 S C 1.674 176.248 174.600 -0.042 0.000 0.986 183 S CA 0.256 58.426 58.200 -0.048 0.000 0.929 183 S CB -0.051 63.128 63.200 -0.035 0.000 0.769 183 S HN 0.340 nan 8.310 nan 0.000 0.529 184 K N 1.133 121.489 120.400 -0.074 0.000 2.352 184 K HA 0.239 4.559 4.320 0.000 0.000 0.194 184 K C 1.962 178.543 176.600 -0.032 0.000 1.038 184 K CA 0.232 56.496 56.287 -0.038 0.000 1.023 184 K CB -0.222 32.237 32.500 -0.068 0.000 0.840 184 K HN 0.494 nan 8.250 nan 0.000 0.519 185 Q N 0.371 120.132 119.800 -0.064 0.000 2.061 185 Q HA -0.108 4.232 4.340 0.000 0.000 0.204 185 Q C 2.133 178.124 176.000 -0.016 0.000 0.984 185 Q CA 1.761 57.537 55.803 -0.046 0.000 0.846 185 Q CB -0.351 28.350 28.738 -0.061 0.000 0.902 185 Q HN 0.418 nan 8.270 nan 0.000 0.421 186 G N 0.928 109.718 108.800 -0.016 0.000 2.440 186 G HA2 -0.277 3.683 3.960 0.000 0.000 0.218 186 G HA3 -0.277 3.683 3.960 0.000 0.000 0.218 186 G C 1.114 176.019 174.900 0.008 0.000 1.154 186 G CA 0.759 45.855 45.100 -0.007 0.000 0.767 186 G HN 0.316 nan 8.290 nan 0.000 0.552 187 E N -0.425 119.783 120.200 0.013 0.000 2.208 187 E HA 0.066 4.417 4.350 0.000 0.000 0.193 187 E C 2.411 179.034 176.600 0.037 0.000 0.988 187 E CA 0.094 56.506 56.400 0.020 0.000 0.828 187 E CB -0.015 29.697 29.700 0.020 0.000 0.763 187 E HN 0.400 nan 8.360 nan 0.000 0.478 188 L N 0.760 122.010 121.223 0.045 0.000 2.109 188 L HA -0.132 4.208 4.340 0.000 0.000 0.207 188 L C 2.275 179.178 176.870 0.055 0.000 1.086 188 L CA 0.488 55.366 54.840 0.063 0.000 0.760 188 L CB 0.012 42.117 42.059 0.077 0.000 0.910 188 L HN 0.144 nan 8.230 nan 0.000 0.437 189 L N -0.224 121.022 121.223 0.038 0.000 2.056 189 L HA -0.101 4.239 4.340 0.000 0.000 0.207 189 L C 2.521 179.424 176.870 0.055 0.000 1.078 189 L CA 2.047 56.908 54.840 0.036 0.000 0.749 189 L CB -0.846 41.223 42.059 0.016 0.000 0.901 189 L HN 0.235 nan 8.230 nan 0.000 0.433 190 A N -0.819 122.034 122.820 0.055 0.000 1.930 190 A HA -0.235 4.085 4.320 0.000 0.000 0.217 190 A C 2.441 180.098 177.584 0.121 0.000 1.175 190 A CA 1.750 53.832 52.037 0.075 0.000 0.627 190 A CB -0.573 18.453 19.000 0.044 0.000 0.815 190 A HN 0.470 nan 8.150 nan 0.000 0.443 191 K N -0.283 120.180 120.400 0.105 0.000 2.147 191 K HA -0.065 4.255 4.320 0.000 0.000 0.205 191 K C 2.045 178.762 176.600 0.194 0.000 1.049 191 K CA 1.089 57.468 56.287 0.154 0.000 0.936 191 K CB -0.257 32.304 32.500 0.103 0.000 0.722 191 K HN 0.390 nan 8.250 nan 0.000 0.446 192 A N 1.100 123.997 122.820 0.128 0.000 1.929 192 A HA -0.131 4.190 4.320 0.000 0.000 0.216 192 A C 2.077 179.721 177.584 0.100 0.000 1.176 192 A CA 1.279 53.375 52.037 0.098 0.000 0.628 192 A CB -0.391 18.645 19.000 0.060 0.000 0.816 192 A HN 0.433 nan 8.150 nan 0.000 0.444 193 M N -1.823 117.848 119.600 0.119 0.000 2.099 193 M HA -0.119 4.362 4.480 0.000 0.000 0.262 193 M C 2.151 178.562 176.300 0.185 0.000 1.067 193 M CA 2.093 57.460 55.300 0.111 0.000 1.124 193 M CB -0.330 32.336 32.600 0.110 0.000 1.353 193 M HN 0.552 nan 8.290 nan 0.000 0.410 194 Y N 0.955 121.364 120.300 0.182 0.000 2.114 194 Y HA -0.261 4.289 4.550 0.000 0.000 0.282 194 Y C 2.141 178.241 175.900 0.333 0.000 1.165 194 Y CA 2.082 60.390 58.100 0.348 0.000 1.148 194 Y CB -0.839 37.694 38.460 0.122 0.000 0.972 194 Y HN 0.306 nan 8.280 nan 0.000 0.504 195 A N 0.370 123.179 122.820 -0.018 0.000 1.902 195 A HA -0.144 4.177 4.320 0.000 0.000 0.217 195 A C 2.300 179.856 177.584 -0.047 0.000 1.181 195 A CA 1.859 53.828 52.037 -0.114 0.000 0.623 195 A CB -1.170 17.854 19.000 0.040 0.000 0.818 195 A HN 0.564 nan 8.150 nan 0.000 0.443 196 L N -0.545 120.670 121.223 -0.014 0.000 2.291 196 L HA -0.112 4.228 4.340 0.000 0.000 0.214 196 L C 2.131 178.973 176.870 -0.048 0.000 1.120 196 L CA 0.753 55.565 54.840 -0.047 0.000 0.799 196 L CB -0.323 41.700 42.059 -0.060 0.000 0.925 196 L HN 0.373 nan 8.230 nan 0.000 0.446 197 N N -1.445 117.227 118.700 -0.047 0.000 2.420 197 N HA 0.007 4.747 4.740 0.000 0.000 0.185 197 N C 0.830 176.305 175.510 -0.059 0.000 1.033 197 N CA 0.782 53.755 53.050 -0.128 0.000 0.879 197 N CB 0.170 38.428 38.487 -0.382 0.000 1.071 197 N HN 0.312 nan 8.380 nan 0.000 0.437 198 H N 1.113 120.145 119.070 -0.064 0.000 2.557 198 H HA 0.127 4.683 4.556 0.000 0.000 0.236 198 H C 0.052 175.225 175.328 -0.257 0.000 1.676 198 H CA -0.492 55.447 56.048 -0.182 0.000 1.197 198 H CB -1.012 28.604 29.762 -0.243 0.000 1.604 198 H HN 0.143 nan 8.280 nan 0.000 0.509 199 F N 0.000 119.855 119.950 -0.158 0.000 2.286 199 F HA 0.000 4.527 4.527 0.000 0.000 0.279 199 F CA 0.000 57.923 58.000 -0.129 0.000 1.383 199 F CB 0.000 38.941 39.000 -0.098 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574