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 1oui_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAAAcAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQYVQGcGV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.576 176.600 -0.040 0.000 0.988 1 K CA 0.000 56.228 56.287 -0.099 0.000 0.838 1 K CB 0.000 32.353 32.500 -0.246 0.000 1.064 2 V N 5.301 125.185 119.914 -0.049 0.000 2.318 2 V HA 0.389 4.511 4.120 0.004 0.000 0.271 2 V C -0.242 175.871 176.094 0.031 0.000 1.030 2 V CA -0.528 61.803 62.300 0.052 0.000 0.844 2 V CB 0.119 31.969 31.823 0.044 0.000 1.015 2 V HN 0.564 nan 8.190 nan 0.000 0.460 3 F N 2.660 122.614 119.950 0.006 0.000 2.450 3 F HA 0.243 4.772 4.527 0.004 0.000 0.339 3 F C 1.269 177.030 175.800 -0.066 0.000 1.146 3 F CA 0.093 58.058 58.000 -0.058 0.000 1.267 3 F CB 0.640 39.556 39.000 -0.140 0.000 1.178 3 F HN 0.449 nan 8.300 nan 0.000 0.585 4 E N 1.988 122.248 120.200 0.100 0.000 2.319 4 E HA 0.155 4.508 4.350 0.004 0.000 0.268 4 E C 0.929 177.473 176.600 -0.093 0.000 1.050 4 E CA -0.605 55.812 56.400 0.028 0.000 0.878 4 E CB 1.276 30.984 29.700 0.014 0.000 1.066 4 E HN 0.596 nan 8.360 nan 0.000 0.406 5 R N 1.386 121.806 120.500 -0.134 0.000 2.122 5 R HA -0.224 4.118 4.340 0.004 0.000 0.236 5 R C 1.896 178.090 176.300 -0.177 0.000 1.129 5 R CA 2.454 58.397 56.100 -0.262 0.000 0.925 5 R CB -0.465 29.816 30.300 -0.033 0.000 0.850 5 R HN 0.638 nan 8.270 nan 0.000 0.431 6 c N 0.466 119.025 118.600 -0.068 0.000 2.432 6 c HA -0.024 4.549 4.570 0.004 0.000 0.280 6 c C 2.515 176.587 174.090 -0.030 0.000 1.353 6 c CA 0.616 56.922 56.329 -0.038 0.000 1.766 6 c CB -0.869 41.634 42.510 -0.011 0.000 1.924 6 c HN 0.653 nan 8.230 nan 0.000 0.509 7 E N 0.724 120.919 120.200 -0.008 0.000 2.051 7 E HA -0.240 4.112 4.350 0.004 0.000 0.192 7 E C 2.067 178.703 176.600 0.060 0.000 0.991 7 E CA 1.170 57.604 56.400 0.056 0.000 0.799 7 E CB -0.185 29.581 29.700 0.109 0.000 0.748 7 E HN 0.505 nan 8.360 nan 0.000 0.449 8 L N 0.961 122.159 121.223 -0.041 0.000 2.046 8 L HA -0.087 4.256 4.340 0.004 0.000 0.208 8 L C 2.307 179.041 176.870 -0.226 0.000 1.077 8 L CA 2.190 56.843 54.840 -0.312 0.000 0.747 8 L CB -0.808 40.898 42.059 -0.588 0.000 0.896 8 L HN 0.180 nan 8.230 nan 0.000 0.432 9 A N -0.233 122.497 122.820 -0.150 0.000 1.892 9 A HA -0.266 4.056 4.320 0.004 0.000 0.218 9 A C 2.436 179.991 177.584 -0.049 0.000 1.188 9 A CA 2.136 54.130 52.037 -0.071 0.000 0.631 9 A CB -0.616 18.367 19.000 -0.028 0.000 0.822 9 A HN 0.529 nan 8.150 nan 0.000 0.447 10 R N -1.227 119.251 120.500 -0.036 0.000 2.092 10 R HA -0.072 4.270 4.340 0.004 0.000 0.231 10 R C 2.277 178.559 176.300 -0.030 0.000 1.119 10 R CA 1.699 57.787 56.100 -0.019 0.000 0.970 10 R CB -0.704 29.594 30.300 -0.003 0.000 0.864 10 R HN 0.552 nan 8.270 nan 0.000 0.440 11 T N 1.711 116.239 114.554 -0.042 0.000 2.746 11 T HA -0.065 4.288 4.350 0.004 0.000 0.267 11 T C 1.891 176.533 174.700 -0.097 0.000 1.039 11 T CA 0.985 63.055 62.100 -0.050 0.000 1.142 11 T CB -0.106 68.738 68.868 -0.040 0.000 0.866 11 T HN 0.129 nan 8.240 nan 0.000 0.444 12 L N 0.582 121.725 121.223 -0.134 0.000 2.093 12 L HA -0.060 4.282 4.340 0.004 0.000 0.208 12 L C 2.694 179.494 176.870 -0.118 0.000 1.085 12 L CA 1.267 56.015 54.840 -0.153 0.000 0.755 12 L CB -0.475 41.494 42.059 -0.150 0.000 0.904 12 L HN 0.219 nan 8.230 nan 0.000 0.435 13 K N 0.506 120.867 120.400 -0.065 0.000 2.057 13 K HA -0.213 4.109 4.320 0.004 0.000 0.207 13 K C 2.309 178.886 176.600 -0.039 0.000 1.049 13 K CA 1.338 57.605 56.287 -0.033 0.000 0.931 13 K CB 0.017 32.512 32.500 -0.008 0.000 0.714 13 K HN 0.060 nan 8.250 nan 0.000 0.440 14 R N 0.292 120.767 120.500 -0.041 0.000 2.152 14 R HA -0.017 4.326 4.340 0.004 0.000 0.232 14 R C 1.806 178.075 176.300 -0.052 0.000 1.117 14 R CA 1.013 57.092 56.100 -0.035 0.000 0.981 14 R CB -0.026 30.259 30.300 -0.026 0.000 0.870 14 R HN 0.216 nan 8.270 nan 0.000 0.451 15 L N -0.611 120.562 121.223 -0.084 0.000 2.599 15 L HA 0.194 4.537 4.340 0.004 0.000 0.230 15 L C 0.928 177.714 176.870 -0.141 0.000 1.141 15 L CA 0.391 55.161 54.840 -0.117 0.000 0.877 15 L CB 0.243 42.209 42.059 -0.155 0.000 1.009 15 L HN 0.437 nan 8.230 nan 0.000 0.447 16 G N -0.165 108.576 108.800 -0.098 0.000 2.198 16 G HA2 -0.274 3.689 3.960 0.004 0.000 0.257 16 G HA3 -0.274 3.689 3.960 0.004 0.000 0.257 16 G C 0.713 175.564 174.900 -0.083 0.000 1.042 16 G CA 0.226 45.289 45.100 -0.062 0.000 0.791 16 G HN 0.144 nan 8.290 nan 0.000 0.502 17 M N -0.073 119.432 119.600 -0.158 0.000 2.476 17 M HA 0.145 4.627 4.480 0.004 0.000 0.262 17 M C 0.879 177.246 176.300 0.111 0.000 1.111 17 M CA 0.139 55.295 55.300 -0.241 0.000 1.127 17 M CB -0.535 31.666 32.600 -0.664 0.000 1.376 17 M HN 0.262 nan 8.290 nan 0.000 0.465 18 D N 1.292 121.757 120.400 0.108 0.000 2.363 18 D HA 0.306 4.949 4.640 0.004 0.000 0.263 18 D C 1.219 177.630 176.300 0.185 0.000 1.258 18 D CA 1.318 55.422 54.000 0.172 0.000 0.907 18 D CB 0.179 41.041 40.800 0.103 0.000 1.107 18 D HN 0.575 nan 8.370 nan 0.000 0.495 19 G N 3.599 112.530 108.800 0.218 0.000 2.159 19 G HA2 -0.337 3.625 3.960 0.004 0.000 0.256 19 G HA3 -0.337 3.625 3.960 0.004 0.000 0.256 19 G C 0.272 175.265 174.900 0.155 0.000 0.977 19 G CA 0.184 45.370 45.100 0.143 0.000 0.652 19 G HN 0.597 nan 8.290 nan 0.000 0.531 20 Y N 2.431 122.834 120.300 0.171 0.000 2.650 20 Y HA 0.345 4.898 4.550 0.004 0.000 0.331 20 Y C 1.560 177.531 175.900 0.118 0.000 1.165 20 Y CA 0.404 58.593 58.100 0.147 0.000 1.473 20 Y CB 0.321 38.889 38.460 0.180 0.000 1.224 20 Y HN 0.353 nan 8.280 nan 0.000 0.533 21 R N 4.036 124.234 120.500 -0.503 0.000 3.516 21 R HA -0.220 4.123 4.340 0.004 0.000 0.271 21 R C 1.000 177.200 176.300 -0.167 0.000 1.098 21 R CA 1.001 56.888 56.100 -0.355 0.000 0.732 21 R CB -2.224 27.865 30.300 -0.352 0.000 1.152 21 R HN 1.419 nan 8.270 nan 0.000 0.455 22 G N -0.522 108.213 108.800 -0.108 0.000 2.159 22 G HA2 -0.319 3.644 3.960 0.004 0.000 0.256 22 G HA3 -0.319 3.644 3.960 0.004 0.000 0.256 22 G C 0.226 175.076 174.900 -0.083 0.000 0.977 22 G CA 0.297 45.350 45.100 -0.077 0.000 0.652 22 G HN 0.413 nan 8.290 nan 0.000 0.531 23 I N 2.590 123.114 120.570 -0.076 0.000 2.307 23 I HA 0.396 4.569 4.170 0.004 0.000 0.289 23 I C 1.165 177.259 176.117 -0.038 0.000 1.021 23 I CA -0.282 60.899 61.300 -0.197 0.000 1.224 23 I CB 1.456 39.126 38.000 -0.549 0.000 1.376 23 I HN 0.315 nan 8.210 nan 0.000 0.470 24 S N 5.518 121.201 115.700 -0.029 0.000 2.584 24 S HA 0.074 4.547 4.470 0.004 0.000 0.270 24 S C 1.011 175.712 174.600 0.168 0.000 1.346 24 S CA -0.635 57.614 58.200 0.081 0.000 1.018 24 S CB 1.162 64.405 63.200 0.072 0.000 0.899 24 S HN 0.615 nan 8.310 nan 0.000 0.542 25 L N 2.504 123.866 121.223 0.233 0.000 2.042 25 L HA -0.013 4.330 4.340 0.004 0.000 0.210 25 L C 2.656 179.670 176.870 0.239 0.000 1.076 25 L CA 2.467 57.479 54.840 0.287 0.000 0.749 25 L CB -1.603 40.559 42.059 0.172 0.000 0.893 25 L HN 0.969 nan 8.230 nan 0.000 0.432 26 A N -0.774 122.153 122.820 0.179 0.000 1.978 26 A HA -0.230 4.093 4.320 0.004 0.000 0.220 26 A C 2.131 179.802 177.584 0.145 0.000 1.170 26 A CA 1.907 54.057 52.037 0.190 0.000 0.636 26 A CB -0.738 18.382 19.000 0.200 0.000 0.810 26 A HN 0.647 nan 8.150 nan 0.000 0.448 27 N N -1.207 117.557 118.700 0.106 0.000 2.171 27 N HA -0.144 4.598 4.740 0.004 0.000 0.184 27 N C 1.616 177.134 175.510 0.014 0.000 1.021 27 N CA 1.295 54.395 53.050 0.083 0.000 0.854 27 N CB -0.350 38.134 38.487 -0.005 0.000 0.994 27 N HN 0.776 nan 8.380 nan 0.000 0.426 28 W N 1.228 122.524 121.300 -0.007 0.000 2.363 28 W HA 0.001 4.663 4.660 0.004 0.000 0.296 28 W C 2.401 178.937 176.519 0.029 0.000 1.212 28 W CA 0.180 57.492 57.345 -0.057 0.000 1.260 28 W CB -0.136 29.279 29.460 -0.076 0.000 1.131 28 W HN 0.002 nan 8.180 nan 0.000 0.530 29 M N -0.765 118.980 119.600 0.241 0.000 2.086 29 M HA -0.198 4.285 4.480 0.004 0.000 0.261 29 M C 2.228 178.488 176.300 -0.067 0.000 1.067 29 M CA 1.260 56.646 55.300 0.144 0.000 1.116 29 M CB -1.963 30.731 32.600 0.158 0.000 1.348 29 M HN 0.200 nan 8.290 nan 0.000 0.407 30 c N 0.648 119.022 118.600 -0.376 0.000 2.413 30 c HA -0.171 4.402 4.570 0.004 0.000 0.276 30 c C 2.842 176.889 174.090 -0.072 0.000 1.248 30 c CA 0.978 56.909 56.329 -0.664 0.000 1.742 30 c CB -1.268 40.960 42.510 -0.470 0.000 2.017 30 c HN 0.536 nan 8.230 nan 0.000 0.481 31 L N 2.007 123.275 121.223 0.075 0.000 2.017 31 L HA 0.040 4.383 4.340 0.004 0.000 0.208 31 L C 2.653 179.576 176.870 0.088 0.000 1.073 31 L CA 2.699 57.599 54.840 0.100 0.000 0.745 31 L CB -0.971 41.053 42.059 -0.058 0.000 0.894 31 L HN 0.344 nan 8.230 nan 0.000 0.432 32 A N -0.492 122.426 122.820 0.163 0.000 1.933 32 A HA -0.252 4.070 4.320 0.004 0.000 0.218 32 A C 2.313 179.842 177.584 -0.092 0.000 1.175 32 A CA 1.953 54.042 52.037 0.086 0.000 0.628 32 A CB -0.644 18.428 19.000 0.121 0.000 0.814 32 A HN 0.501 nan 8.150 nan 0.000 0.444 33 K N -0.700 119.566 120.400 -0.223 0.000 2.002 33 K HA -0.171 4.152 4.320 0.004 0.000 0.209 33 K C 1.539 177.760 176.600 -0.632 0.000 1.048 33 K CA 1.953 57.779 56.287 -0.768 0.000 0.930 33 K CB -0.671 31.408 32.500 -0.700 0.000 0.714 33 K HN 0.625 nan 8.250 nan 0.000 0.438 34 W N 1.065 122.275 121.300 -0.150 0.000 2.584 34 W HA 0.070 4.731 4.660 0.002 0.000 0.264 34 W C 1.999 178.488 176.519 -0.049 0.000 1.264 34 W CA 0.194 57.488 57.345 -0.084 0.000 1.306 34 W CB 0.282 29.709 29.460 -0.055 0.000 1.110 34 W HN 0.116 nan 8.180 nan 0.000 0.606 35 E N -0.395 119.876 120.200 0.118 0.000 2.086 35 E HA -0.082 4.270 4.350 0.004 0.000 0.190 35 E C 1.933 178.560 176.600 0.046 0.000 0.975 35 E CA 1.724 58.187 56.400 0.105 0.000 0.813 35 E CB -0.364 29.388 29.700 0.088 0.000 0.768 35 E HN 0.302 nan 8.360 nan 0.000 0.457 36 S N -2.226 113.453 115.700 -0.035 0.000 2.817 36 S HA 0.325 4.798 4.470 0.004 0.000 0.262 36 S C 1.282 175.816 174.600 -0.110 0.000 1.051 36 S CA 0.421 58.595 58.200 -0.044 0.000 1.185 36 S CB 1.063 64.246 63.200 -0.027 0.000 1.152 36 S HN 0.237 nan 8.310 nan 0.000 0.653 37 G N 1.498 110.140 108.800 -0.264 0.000 2.198 37 G HA2 -0.321 3.641 3.960 0.004 0.000 0.257 37 G HA3 -0.321 3.641 3.960 0.004 0.000 0.257 37 G C 0.252 174.994 174.900 -0.265 0.000 1.042 37 G CA 0.028 44.888 45.100 -0.399 0.000 0.791 37 G HN 0.986 nan 8.290 nan 0.000 0.502 38 Y N -3.054 117.198 120.300 -0.080 0.000 4.177 38 Y HA -0.255 4.298 4.550 0.005 0.000 0.227 38 Y C 0.979 176.901 175.900 0.037 0.000 1.154 38 Y CA 0.454 58.523 58.100 -0.052 0.000 1.887 38 Y CB -1.713 36.751 38.460 0.006 0.000 1.594 38 Y HN 0.583 nan 8.280 nan 0.000 0.668 39 N N 1.179 119.944 118.700 0.109 0.000 2.444 39 N HA 0.198 4.941 4.740 0.004 0.000 0.262 39 N C 0.852 176.405 175.510 0.073 0.000 0.974 39 N CA 0.250 53.357 53.050 0.095 0.000 0.933 39 N CB 1.352 39.867 38.487 0.047 0.000 1.137 39 N HN 0.211 nan 8.380 nan 0.000 0.498 40 T N 1.138 115.756 114.554 0.105 0.000 3.035 40 T HA -0.113 4.239 4.350 0.004 0.000 0.268 40 T C 1.232 175.978 174.700 0.076 0.000 1.109 40 T CA 0.869 63.019 62.100 0.084 0.000 1.119 40 T CB -0.090 68.854 68.868 0.126 0.000 0.900 40 T HN 0.674 nan 8.240 nan 0.000 0.503 41 R N 1.255 121.796 120.500 0.069 0.000 2.359 41 R HA 0.660 5.003 4.340 0.004 0.000 0.231 41 R C 0.720 177.067 176.300 0.077 0.000 0.913 41 R CA -0.029 56.116 56.100 0.075 0.000 1.075 41 R CB -0.292 30.042 30.300 0.056 0.000 1.087 41 R HN 0.288 nan 8.270 nan 0.000 0.515 42 A N 1.370 124.230 122.820 0.067 0.000 2.520 42 A HA 0.364 4.687 4.320 0.004 0.000 0.245 42 A C 0.139 177.757 177.584 0.057 0.000 1.072 42 A CA 0.373 52.443 52.037 0.054 0.000 0.761 42 A CB 0.092 19.117 19.000 0.042 0.000 1.004 42 A HN 0.533 nan 8.150 nan 0.000 0.499 43 T N 0.006 114.574 114.554 0.023 0.000 2.909 43 T HA 0.667 5.020 4.350 0.004 0.000 0.299 43 T C -0.864 173.814 174.700 -0.038 0.000 1.073 43 T CA -0.894 61.175 62.100 -0.052 0.000 0.999 43 T CB 1.587 70.413 68.868 -0.070 0.000 1.098 43 T HN 0.569 nan 8.240 nan 0.000 0.477 44 N N 0.471 119.125 118.700 -0.076 0.000 2.519 44 N HA 0.360 5.102 4.740 0.004 0.000 0.291 44 N C -2.023 173.490 175.510 0.005 0.000 1.107 44 N CA -0.630 52.417 53.050 -0.005 0.000 0.904 44 N CB 1.539 40.036 38.487 0.017 0.000 1.500 44 N HN 0.796 nan 8.380 nan 0.000 0.510 45 Y N 2.901 123.160 120.300 -0.068 0.000 2.336 45 Y HA 0.402 4.954 4.550 0.003 0.000 0.335 45 Y C -0.447 175.441 175.900 -0.020 0.000 1.046 45 Y CA -0.451 57.616 58.100 -0.055 0.000 1.198 45 Y CB 0.651 39.089 38.460 -0.037 0.000 1.182 45 Y HN 0.447 nan 8.280 nan 0.000 0.502 46 N N 6.024 124.325 118.700 -0.665 0.000 2.589 46 N HA 0.186 4.929 4.740 0.004 0.000 0.232 46 N C 0.460 175.468 175.510 -0.838 0.000 1.015 46 N CA 0.293 53.035 53.050 -0.514 0.000 0.931 46 N CB 1.692 40.016 38.487 -0.271 0.000 1.150 46 N HN 0.901 nan 8.380 nan 0.000 0.512 47 A N 2.223 124.680 122.820 -0.605 0.000 1.978 47 A HA -0.102 4.221 4.320 0.004 0.000 0.220 47 A C 2.098 179.579 177.584 -0.172 0.000 1.170 47 A CA 1.931 53.776 52.037 -0.319 0.000 0.636 47 A CB -0.674 18.333 19.000 0.011 0.000 0.810 47 A HN 0.609 nan 8.150 nan 0.000 0.448 48 G N 0.307 109.017 108.800 -0.150 0.000 2.442 48 G HA2 -0.231 3.731 3.960 0.004 0.000 0.219 48 G HA3 -0.231 3.731 3.960 0.004 0.000 0.219 48 G C 1.062 175.916 174.900 -0.077 0.000 1.141 48 G CA 1.492 46.543 45.100 -0.082 0.000 0.763 48 G HN 0.721 nan 8.290 nan 0.000 0.554 49 D N -1.871 118.458 120.400 -0.119 0.000 2.527 49 D HA 0.060 4.703 4.640 0.004 0.000 0.224 49 D C 1.001 177.248 176.300 -0.089 0.000 1.217 49 D CA -0.420 53.529 54.000 -0.085 0.000 0.819 49 D CB -0.152 40.607 40.800 -0.068 0.000 1.061 49 D HN 0.281 nan 8.370 nan 0.000 0.515 50 R N 0.017 120.429 120.500 -0.146 0.000 3.878 50 R HA -0.135 4.208 4.340 0.004 0.000 0.330 50 R C -0.070 176.241 176.300 0.018 0.000 1.186 50 R CA 0.973 57.059 56.100 -0.023 0.000 0.885 50 R CB -2.798 27.558 30.300 0.092 0.000 1.377 50 R HN 0.485 nan 8.270 nan 0.000 0.523 51 S N -0.868 114.762 115.700 -0.117 0.000 2.690 51 S HA 0.732 5.204 4.470 0.004 0.000 0.291 51 S C 0.092 174.673 174.600 -0.031 0.000 1.138 51 S CA -0.508 57.672 58.200 -0.032 0.000 1.013 51 S CB 2.758 65.918 63.200 -0.067 0.000 1.053 51 S HN 0.105 nan 8.310 nan 0.000 0.539 52 T N 1.694 116.277 114.554 0.048 0.000 2.886 52 T HA 0.469 4.822 4.350 0.004 0.000 0.292 52 T C -1.681 172.930 174.700 -0.149 0.000 1.012 52 T CA -0.723 61.327 62.100 -0.083 0.000 0.982 52 T CB 1.369 70.117 68.868 -0.200 0.000 1.018 52 T HN 0.635 nan 8.240 nan 0.000 0.451 53 D N 1.841 122.144 120.400 -0.162 0.000 2.198 53 D HA 0.369 5.012 4.640 0.004 0.000 0.245 53 D C -0.868 175.352 176.300 -0.135 0.000 1.079 53 D CA 0.027 54.031 54.000 0.006 0.000 0.854 53 D CB 1.106 41.965 40.800 0.100 0.000 1.148 53 D HN 0.432 nan 8.370 nan 0.000 0.456 54 Y N 0.325 120.737 120.300 0.186 0.000 2.409 54 Y HA 0.494 5.047 4.550 0.005 0.000 0.343 54 Y C 1.149 177.136 175.900 0.145 0.000 0.973 54 Y CA -0.328 57.863 58.100 0.152 0.000 1.064 54 Y CB 2.138 40.683 38.460 0.142 0.000 1.207 54 Y HN 0.652 nan 8.280 nan 0.000 0.452 55 G N 1.980 110.934 108.800 0.256 0.000 2.681 55 G HA2 -0.301 3.661 3.960 0.004 0.000 0.220 55 G HA3 -0.301 3.661 3.960 0.004 0.000 0.220 55 G C 0.625 175.558 174.900 0.055 0.000 1.353 55 G CA -0.031 45.158 45.100 0.149 0.000 0.872 55 G HN 0.842 nan 8.290 nan 0.000 0.557 56 I N -0.512 120.010 120.570 -0.081 0.000 2.361 56 I HA 0.036 4.209 4.170 0.004 0.000 0.251 56 I C 2.043 177.952 176.117 -0.347 0.000 1.133 56 I CA 1.757 62.890 61.300 -0.278 0.000 1.413 56 I CB -0.138 37.562 38.000 -0.499 0.000 1.073 56 I HN 0.401 nan 8.210 nan 0.000 0.424 57 F N 0.222 120.200 119.950 0.046 0.000 2.695 57 F HA 0.188 4.718 4.527 0.005 0.000 0.303 57 F C 0.575 176.476 175.800 0.168 0.000 1.091 57 F CA -0.458 57.541 58.000 -0.002 0.000 1.300 57 F CB 0.294 39.285 39.000 -0.014 0.000 1.071 57 F HN -0.034 nan 8.300 nan 0.000 0.578 58 Q N 1.317 121.309 119.800 0.320 0.000 2.453 58 Q HA -0.203 4.140 4.340 0.004 0.000 0.330 58 Q C -0.309 175.990 176.000 0.497 0.000 1.417 58 Q CA 0.638 56.650 55.803 0.347 0.000 0.902 58 Q CB -1.857 27.057 28.738 0.294 0.000 1.154 58 Q HN 0.520 nan 8.270 nan 0.000 0.395 59 I N 1.117 121.982 120.570 0.492 0.000 2.496 59 I HA 0.050 4.223 4.170 0.004 0.000 0.285 59 I C 1.321 177.727 176.117 0.483 0.000 1.080 59 I CA 0.043 61.630 61.300 0.479 0.000 1.404 59 I CB 0.512 38.751 38.000 0.399 0.000 1.403 59 I HN 0.162 nan 8.210 nan 0.000 0.539 60 N N 3.929 122.938 118.700 0.516 0.000 2.520 60 N HA -0.004 4.738 4.740 0.004 0.000 0.273 60 N C 1.029 176.766 175.510 0.378 0.000 1.155 60 N CA -0.064 53.242 53.050 0.426 0.000 0.967 60 N CB 1.214 39.926 38.487 0.376 0.000 1.092 60 N HN 0.712 nan 8.380 nan 0.000 0.457 61 S N 3.333 119.207 115.700 0.290 0.000 2.515 61 S HA -0.097 4.375 4.470 0.004 0.000 0.231 61 S C 1.692 176.270 174.600 -0.037 0.000 0.987 61 S CA 0.380 58.698 58.200 0.198 0.000 0.936 61 S CB -0.003 63.381 63.200 0.307 0.000 0.766 61 S HN 0.701 nan 8.310 nan 0.000 0.528 62 R N -0.071 120.294 120.500 -0.225 0.000 2.148 62 R HA 0.002 4.344 4.340 0.004 0.000 0.223 62 R C 0.951 176.751 176.300 -0.833 0.000 1.088 62 R CA 1.400 57.139 56.100 -0.601 0.000 0.985 62 R CB -0.073 29.675 30.300 -0.920 0.000 0.880 62 R HN 0.646 nan 8.270 nan 0.000 0.451 63 Y N -3.759 116.310 120.300 -0.383 0.000 2.572 63 Y HA 0.177 4.729 4.550 0.004 0.000 0.274 63 Y C 1.176 176.565 175.900 -0.852 0.000 1.135 63 Y CA -0.686 56.950 58.100 -0.772 0.000 1.230 63 Y CB -0.006 37.673 38.460 -1.302 0.000 1.293 63 Y HN -0.012 nan 8.280 nan 0.000 0.501 64 W N 0.363 121.744 121.300 0.135 0.000 2.640 64 W HA 0.268 4.930 4.660 0.004 0.000 0.271 64 W C 0.591 177.128 176.519 0.030 0.000 1.218 64 W CA 0.132 57.519 57.345 0.070 0.000 1.382 64 W CB 0.117 29.633 29.460 0.093 0.000 1.067 64 W HN 0.010 nan 8.180 nan 0.000 0.590 65 c N -0.388 118.336 118.600 0.206 0.000 3.080 65 c HA 0.666 5.239 4.570 0.004 0.000 0.307 65 c C -0.583 173.530 174.090 0.037 0.000 1.311 65 c CA -1.348 55.042 56.329 0.102 0.000 1.533 65 c CB 0.970 43.521 42.510 0.069 0.000 1.970 65 c HN 0.180 nan 8.230 nan 0.000 0.467 66 N N 0.919 119.622 118.700 0.006 0.000 2.425 66 N HA 0.470 5.213 4.740 0.004 0.000 0.268 66 N C 0.018 175.509 175.510 -0.031 0.000 0.991 66 N CA -0.084 52.964 53.050 -0.003 0.000 0.931 66 N CB 1.059 39.553 38.487 0.010 0.000 1.130 66 N HN 0.866 nan 8.380 nan 0.000 0.493 67 D N 2.010 122.410 120.400 0.000 0.000 2.500 67 D HA 0.202 4.845 4.640 0.004 0.000 0.217 67 D C 1.189 177.511 176.300 0.037 0.000 1.159 67 D CA 0.278 54.285 54.000 0.012 0.000 0.828 67 D CB -0.309 40.547 40.800 0.094 0.000 1.039 67 D HN 0.675 nan 8.370 nan 0.000 0.512 68 G N 2.069 110.885 108.800 0.026 0.000 2.353 68 G HA2 -0.456 3.507 3.960 0.004 0.000 0.258 68 G HA3 -0.456 3.507 3.960 0.004 0.000 0.258 68 G C 1.062 175.980 174.900 0.030 0.000 1.013 68 G CA 0.936 46.050 45.100 0.022 0.000 0.622 68 G HN 0.618 nan 8.290 nan 0.000 0.535 69 K N 0.017 120.447 120.400 0.050 0.000 2.358 69 K HA 0.348 4.671 4.320 0.004 0.000 0.197 69 K C 0.158 176.795 176.600 0.062 0.000 1.025 69 K CA 0.559 56.878 56.287 0.053 0.000 1.104 69 K CB 0.359 32.895 32.500 0.059 0.000 0.855 69 K HN 0.226 nan 8.250 nan 0.000 0.531 70 T N 4.172 118.758 114.554 0.054 0.000 2.743 70 T HA 0.267 4.619 4.350 0.004 0.000 0.293 70 T C -2.534 172.161 174.700 -0.008 0.000 0.945 70 T CA -1.458 60.662 62.100 0.032 0.000 1.030 70 T CB 1.275 70.154 68.868 0.018 0.000 0.912 70 T HN 0.051 nan 8.240 nan 0.000 0.483 71 P HA 0.251 nan 4.420 nan 0.000 0.268 71 P C 0.901 178.168 177.300 -0.055 0.000 1.205 71 P CA 0.174 63.259 63.100 -0.024 0.000 0.771 71 P CB 0.292 31.983 31.700 -0.014 0.000 0.858 72 G N 1.738 110.509 108.800 -0.048 0.000 2.395 72 G HA2 -0.057 3.906 3.960 0.004 0.000 0.300 72 G HA3 -0.057 3.906 3.960 0.004 0.000 0.300 72 G C 0.353 175.190 174.900 -0.104 0.000 0.998 72 G CA 0.196 45.259 45.100 -0.061 0.000 1.046 72 G HN 0.816 nan 8.290 nan 0.000 0.513 73 A N -1.215 121.541 122.820 -0.107 0.000 2.294 73 A HA 0.979 5.302 4.320 0.004 0.000 0.330 73 A C 0.532 178.047 177.584 -0.116 0.000 1.133 73 A CA 0.019 51.959 52.037 -0.161 0.000 0.836 73 A CB 1.841 20.753 19.000 -0.147 0.000 1.190 73 A HN 1.853 nan 8.150 nan 0.000 0.492 74 V N -1.008 118.817 119.914 -0.148 0.000 3.158 74 V HA 0.793 4.915 4.120 0.004 0.000 0.315 74 V C -0.478 175.560 176.094 -0.092 0.000 1.148 74 V CA -0.871 61.373 62.300 -0.094 0.000 1.042 74 V CB 2.054 33.825 31.823 -0.087 0.000 1.101 74 V HN 0.856 nan 8.190 nan 0.000 0.448 75 N N 0.364 119.041 118.700 -0.038 0.000 2.750 75 N HA 0.536 5.279 4.740 0.004 0.000 0.253 75 N C 0.441 175.910 175.510 -0.069 0.000 1.408 75 N CA 0.199 53.245 53.050 -0.007 0.000 0.780 75 N CB 1.065 39.587 38.487 0.058 0.000 1.191 75 N HN 1.021 nan 8.380 nan 0.000 0.511 76 A N 0.549 123.295 122.820 -0.123 0.000 2.015 76 A HA -0.061 4.262 4.320 0.004 0.000 0.219 76 A C 1.829 179.209 177.584 -0.340 0.000 1.163 76 A CA 1.039 52.953 52.037 -0.204 0.000 0.646 76 A CB -0.436 18.528 19.000 -0.060 0.000 0.806 76 A HN 0.663 nan 8.150 nan 0.000 0.448 77 c N -1.603 116.957 118.600 -0.068 0.000 2.562 77 c HA 0.203 4.776 4.570 0.004 0.000 0.266 77 c C 0.630 174.675 174.090 -0.075 0.000 1.382 77 c CA 0.206 56.512 56.329 -0.038 0.000 1.742 77 c CB -1.971 40.611 42.510 0.119 0.000 1.812 77 c HN 0.809 nan 8.230 nan 0.000 0.559 78 H N -0.850 118.278 119.070 0.097 0.000 2.748 78 H HA -0.141 4.418 4.556 0.005 0.000 0.322 78 H C -0.492 174.864 175.328 0.046 0.000 1.208 78 H CA 0.164 56.247 56.048 0.058 0.000 1.151 78 H CB -1.755 28.035 29.762 0.048 0.000 1.505 78 H HN 0.461 nan 8.280 nan 0.000 0.429 79 L N -0.362 120.930 121.223 0.114 0.000 2.415 79 L HA 0.468 4.811 4.340 0.004 0.000 0.256 79 L C 0.325 177.213 176.870 0.031 0.000 1.010 79 L CA -0.972 53.909 54.840 0.069 0.000 0.826 79 L CB 2.155 44.248 42.059 0.057 0.000 1.405 79 L HN 0.197 nan 8.230 nan 0.000 0.410 80 S N -0.530 115.171 115.700 0.002 0.000 2.580 80 S HA 0.100 4.573 4.470 0.004 0.000 0.274 80 S C 1.047 175.586 174.600 -0.101 0.000 1.329 80 S CA -0.645 57.531 58.200 -0.040 0.000 1.036 80 S CB 1.030 64.209 63.200 -0.035 0.000 0.919 80 S HN 0.707 nan 8.310 nan 0.000 0.515 81 c N 3.275 121.743 118.600 -0.220 0.000 2.419 81 c HA -0.011 4.562 4.570 0.004 0.000 0.283 81 c C 3.030 176.886 174.090 -0.390 0.000 1.373 81 c CA 0.955 57.001 56.329 -0.470 0.000 1.781 81 c CB -1.875 39.955 42.510 -1.133 0.000 1.886 81 c HN 0.998 nan 8.230 nan 0.000 0.520 82 S N 1.092 116.659 115.700 -0.222 0.000 2.383 82 S HA -0.171 4.301 4.470 0.004 0.000 0.229 82 S C 2.058 176.633 174.600 -0.043 0.000 1.030 82 S CA 1.572 59.713 58.200 -0.097 0.000 1.002 82 S CB -0.274 62.897 63.200 -0.049 0.000 0.829 82 S HN 0.655 nan 8.310 nan 0.000 0.467 83 A N 0.908 123.705 122.820 -0.038 0.000 2.076 83 A HA 0.074 4.396 4.320 0.004 0.000 0.220 83 A C 1.862 179.458 177.584 0.020 0.000 1.160 83 A CA 1.140 53.176 52.037 -0.001 0.000 0.653 83 A CB -0.570 18.434 19.000 0.007 0.000 0.801 83 A HN 0.611 nan 8.150 nan 0.000 0.455 84 L N -0.891 120.342 121.223 0.017 0.000 2.612 84 L HA 0.173 4.516 4.340 0.004 0.000 0.230 84 L C 0.913 177.844 176.870 0.101 0.000 1.140 84 L CA 0.038 54.923 54.840 0.075 0.000 0.896 84 L CB -0.068 42.064 42.059 0.122 0.000 1.065 84 L HN 0.319 nan 8.230 nan 0.000 0.447 85 L N -1.035 120.235 121.223 0.078 0.000 2.959 85 L HA 0.221 4.563 4.340 0.004 0.000 0.259 85 L C 0.574 177.482 176.870 0.064 0.000 1.185 85 L CA -0.135 54.761 54.840 0.095 0.000 0.998 85 L CB 0.260 42.387 42.059 0.113 0.000 1.337 85 L HN 0.281 nan 8.230 nan 0.000 0.555 86 Q N 0.130 119.962 119.800 0.052 0.000 2.368 86 Q HA 0.029 4.372 4.340 0.004 0.000 0.237 86 Q C 0.149 176.179 176.000 0.050 0.000 0.987 86 Q CA -0.400 55.427 55.803 0.040 0.000 0.896 86 Q CB 1.307 30.065 28.738 0.033 0.000 1.241 86 Q HN 0.017 nan 8.270 nan 0.000 0.485 87 D N 0.185 120.603 120.400 0.030 0.000 2.183 87 D HA -0.094 4.549 4.640 0.004 0.000 0.203 87 D C 0.187 176.528 176.300 0.069 0.000 0.969 87 D CA 0.885 54.895 54.000 0.017 0.000 0.842 87 D CB 0.071 40.845 40.800 -0.043 0.000 0.957 87 D HN 0.345 nan 8.370 nan 0.000 0.484 88 N N 1.240 119.974 118.700 0.056 0.000 2.430 88 N HA 0.019 4.761 4.740 0.004 0.000 0.265 88 N C 0.752 176.308 175.510 0.078 0.000 1.100 88 N CA -0.087 53.007 53.050 0.072 0.000 0.961 88 N CB 0.810 39.319 38.487 0.036 0.000 1.075 88 N HN 0.119 nan 8.380 nan 0.000 0.478 89 I N 1.292 121.917 120.570 0.093 0.000 3.855 89 I HA 0.237 4.410 4.170 0.004 0.000 0.327 89 I C 1.471 177.588 176.117 0.000 0.000 1.359 89 I CA -0.373 60.945 61.300 0.029 0.000 1.142 89 I CB 0.065 38.032 38.000 -0.056 0.000 1.041 89 I HN 0.330 nan 8.210 nan 0.000 0.403 90 A N 1.896 124.718 122.820 0.003 0.000 1.883 90 A HA -0.209 4.114 4.320 0.004 0.000 0.217 90 A C 1.952 179.526 177.584 -0.018 0.000 1.186 90 A CA 2.217 54.243 52.037 -0.018 0.000 0.624 90 A CB -0.547 18.446 19.000 -0.012 0.000 0.822 90 A HN 0.511 nan 8.150 nan 0.000 0.444 91 D N -0.135 120.269 120.400 0.005 0.000 2.144 91 D HA -0.006 4.636 4.640 0.004 0.000 0.200 91 D C 2.236 178.555 176.300 0.031 0.000 0.978 91 D CA 1.385 55.394 54.000 0.014 0.000 0.833 91 D CB -0.399 40.416 40.800 0.025 0.000 0.961 91 D HN 0.435 nan 8.370 nan 0.000 0.470 92 A N 1.210 124.063 122.820 0.056 0.000 1.933 92 A HA -0.028 4.295 4.320 0.004 0.000 0.218 92 A C 2.320 179.991 177.584 0.144 0.000 1.175 92 A CA 1.996 54.111 52.037 0.130 0.000 0.628 92 A CB -0.534 18.539 19.000 0.122 0.000 0.814 92 A HN 0.233 nan 8.150 nan 0.000 0.444 93 A N -0.140 122.711 122.820 0.052 0.000 1.898 93 A HA 0.206 4.528 4.320 0.004 0.000 0.216 93 A C 2.492 179.936 177.584 -0.233 0.000 1.181 93 A CA 1.925 53.895 52.037 -0.111 0.000 0.620 93 A CB -0.971 17.931 19.000 -0.163 0.000 0.819 93 A HN 1.022 nan 8.150 nan 0.000 0.442 94 A N -1.250 121.482 122.820 -0.146 0.000 1.933 94 A HA -0.193 4.130 4.320 0.004 0.000 0.218 94 A C 2.373 179.886 177.584 -0.119 0.000 1.175 94 A CA 1.669 53.617 52.037 -0.148 0.000 0.628 94 A CB -1.297 17.658 19.000 -0.075 0.000 0.814 94 A HN 0.763 nan 8.150 nan 0.000 0.444 95 c N -0.856 117.708 118.600 -0.060 0.000 2.457 95 c HA 0.225 4.798 4.570 0.004 0.000 0.278 95 c C 3.131 177.150 174.090 -0.118 0.000 1.309 95 c CA 0.937 57.245 56.329 -0.035 0.000 1.735 95 c CB -1.270 41.269 42.510 0.049 0.000 1.992 95 c HN 0.667 nan 8.230 nan 0.000 0.493 96 A N 0.489 123.230 122.820 -0.132 0.000 1.933 96 A HA -0.176 4.147 4.320 0.004 0.000 0.218 96 A C 2.206 179.711 177.584 -0.133 0.000 1.175 96 A CA 1.794 53.734 52.037 -0.162 0.000 0.628 96 A CB -0.566 18.088 19.000 -0.576 0.000 0.814 96 A HN 0.759 nan 8.150 nan 0.000 0.444 97 K N -0.925 119.311 120.400 -0.275 0.000 2.097 97 K HA -0.167 4.156 4.320 0.004 0.000 0.206 97 K C 2.305 178.928 176.600 0.039 0.000 1.049 97 K CA 1.474 57.618 56.287 -0.237 0.000 0.933 97 K CB -0.126 31.961 32.500 -0.689 0.000 0.717 97 K HN 0.351 nan 8.250 nan 0.000 0.442 98 R N 1.392 121.858 120.500 -0.056 0.000 2.066 98 R HA -0.089 4.254 4.340 0.004 0.000 0.232 98 R C 1.893 178.105 176.300 -0.145 0.000 1.131 98 R CA 1.333 57.422 56.100 -0.018 0.000 0.955 98 R CB -0.796 29.511 30.300 0.011 0.000 0.851 98 R HN -0.051 nan 8.270 nan 0.000 0.432 99 V N 0.811 120.430 119.914 -0.492 0.000 2.282 99 V HA -0.251 3.872 4.120 0.004 0.000 0.249 99 V C 2.229 178.103 176.094 -0.367 0.000 1.057 99 V CA 1.978 63.700 62.300 -0.963 0.000 1.032 99 V CB -0.712 30.422 31.823 -1.149 0.000 0.645 99 V HN 0.474 nan 8.190 nan 0.000 0.447 100 V N -1.686 118.172 119.914 -0.094 0.000 3.510 100 V HA 0.025 4.147 4.120 0.004 0.000 0.270 100 V C 2.121 178.227 176.094 0.020 0.000 1.201 100 V CA 1.348 63.650 62.300 0.003 0.000 1.166 100 V CB -1.019 30.883 31.823 0.131 0.000 0.825 100 V HN 0.395 nan 8.190 nan 0.000 0.484 101 R N 0.098 120.627 120.500 0.048 0.000 2.236 101 R HA 0.075 4.418 4.340 0.004 0.000 0.208 101 R C 0.352 176.666 176.300 0.024 0.000 1.036 101 R CA 0.371 56.499 56.100 0.048 0.000 1.001 101 R CB 0.019 30.375 30.300 0.093 0.000 0.896 101 R HN 0.550 nan 8.270 nan 0.000 0.464 102 D N -0.244 120.171 120.400 0.025 0.000 2.344 102 D HA 0.042 4.685 4.640 0.004 0.000 0.244 102 D C -1.318 174.970 176.300 -0.020 0.000 1.134 102 D CA -1.830 52.186 54.000 0.027 0.000 0.930 102 D CB 0.919 41.763 40.800 0.073 0.000 1.175 102 D HN -0.099 nan 8.370 nan 0.000 0.437 103 P HA -0.220 nan 4.420 nan 0.000 0.217 103 P C 0.845 178.112 177.300 -0.055 0.000 1.151 103 P CA 1.471 64.548 63.100 -0.038 0.000 0.849 103 P CB 0.303 31.984 31.700 -0.031 0.000 0.787 104 Q N -0.772 118.990 119.800 -0.063 0.000 2.224 104 Q HA 0.040 4.383 4.340 0.004 0.000 0.203 104 Q C 1.563 177.494 176.000 -0.115 0.000 0.970 104 Q CA 0.883 56.640 55.803 -0.077 0.000 0.865 104 Q CB -0.502 28.186 28.738 -0.083 0.000 0.922 104 Q HN 0.309 nan 8.270 nan 0.000 0.445 105 G N 1.239 109.963 108.800 -0.126 0.000 2.550 105 G HA2 -0.376 3.586 3.960 0.004 0.000 0.277 105 G HA3 -0.376 3.586 3.960 0.004 0.000 0.277 105 G C 0.507 175.277 174.900 -0.216 0.000 1.190 105 G CA 0.136 45.135 45.100 -0.168 0.000 0.971 105 G HN 0.330 nan 8.290 nan 0.000 0.559 106 I N 1.725 122.066 120.570 -0.382 0.000 2.567 106 I HA 0.013 4.185 4.170 0.004 0.000 0.257 106 I C 2.648 178.567 176.117 -0.331 0.000 1.184 106 I CA 1.934 62.913 61.300 -0.534 0.000 1.451 106 I CB -0.271 36.975 38.000 -1.256 0.000 1.089 106 I HN 0.493 nan 8.210 nan 0.000 0.441 107 R N 0.264 120.610 120.500 -0.257 0.000 2.293 107 R HA -0.037 4.305 4.340 0.004 0.000 0.219 107 R C 2.235 178.568 176.300 0.054 0.000 1.091 107 R CA 0.833 56.950 56.100 0.028 0.000 1.004 107 R CB -0.467 29.857 30.300 0.040 0.000 0.865 107 R HN 0.458 nan 8.270 nan 0.000 0.469 108 A N 0.565 123.340 122.820 -0.075 0.000 2.024 108 A HA -0.141 4.182 4.320 0.004 0.000 0.220 108 A C 0.322 177.799 177.584 -0.179 0.000 1.164 108 A CA 0.721 52.627 52.037 -0.219 0.000 0.643 108 A CB -0.188 18.511 19.000 -0.502 0.000 0.806 108 A HN 0.298 nan 8.150 nan 0.000 0.451 109 W N -0.080 121.247 121.300 0.044 0.000 2.291 109 W HA 0.391 5.054 4.660 0.004 0.000 0.312 109 W C 0.592 177.203 176.519 0.154 0.000 1.061 109 W CA -0.834 56.578 57.345 0.111 0.000 1.296 109 W CB 1.174 30.713 29.460 0.132 0.000 1.223 109 W HN -0.038 nan 8.180 nan 0.000 0.421 110 V N 3.660 123.751 119.914 0.295 0.000 2.490 110 V HA -0.321 3.802 4.120 0.004 0.000 0.250 110 V C 2.292 178.498 176.094 0.186 0.000 1.061 110 V CA 2.468 64.888 62.300 0.201 0.000 1.064 110 V CB -0.982 30.916 31.823 0.124 0.000 0.670 110 V HN 0.716 nan 8.190 nan 0.000 0.461 111 A N -0.886 122.073 122.820 0.232 0.000 1.972 111 A HA -0.282 4.040 4.320 0.004 0.000 0.219 111 A C 1.934 179.575 177.584 0.095 0.000 1.169 111 A CA 1.860 53.981 52.037 0.140 0.000 0.635 111 A CB -0.844 18.274 19.000 0.196 0.000 0.810 111 A HN 0.756 nan 8.150 nan 0.000 0.446 112 W N 0.639 121.978 121.300 0.064 0.000 2.363 112 W HA -0.157 4.505 4.660 0.005 0.000 0.296 112 W C 2.232 178.732 176.519 -0.032 0.000 1.212 112 W CA 1.858 59.204 57.345 0.001 0.000 1.260 112 W CB -0.098 29.374 29.460 0.021 0.000 1.131 112 W HN 0.253 nan 8.180 nan 0.000 0.530 113 R N 0.175 120.694 120.500 0.032 0.000 2.081 113 R HA -0.160 4.182 4.340 0.004 0.000 0.235 113 R C 1.993 178.138 176.300 -0.258 0.000 1.131 113 R CA 1.943 57.959 56.100 -0.140 0.000 0.960 113 R CB -0.717 29.619 30.300 0.060 0.000 0.856 113 R HN 0.161 nan 8.270 nan 0.000 0.436 114 N N 0.137 118.720 118.700 -0.195 0.000 2.142 114 N HA -0.102 4.640 4.740 0.004 0.000 0.186 114 N C 1.318 176.614 175.510 -0.356 0.000 1.023 114 N CA 1.186 54.097 53.050 -0.232 0.000 0.852 114 N CB 0.019 38.393 38.487 -0.188 0.000 0.998 114 N HN 0.200 nan 8.380 nan 0.000 0.424 115 R N -0.855 119.365 120.500 -0.467 0.000 2.335 115 R HA 0.340 4.683 4.340 0.004 0.000 0.210 115 R C 1.150 177.164 176.300 -0.478 0.000 0.892 115 R CA 0.180 55.902 56.100 -0.631 0.000 1.048 115 R CB -0.263 29.290 30.300 -1.246 0.000 1.067 115 R HN 0.259 nan 8.270 nan 0.000 0.524 116 c N 0.172 118.422 118.600 -0.584 0.000 2.878 116 c HA 0.196 4.769 4.570 0.004 0.000 0.490 116 c C 1.215 174.852 174.090 -0.756 0.000 1.339 116 c CA -0.455 55.515 56.329 -0.599 0.000 2.353 116 c CB 0.086 42.146 42.510 -0.750 0.000 3.174 116 c HN 0.410 nan 8.230 nan 0.000 0.569 117 Q N 2.194 121.265 119.800 -1.215 0.000 2.286 117 Q HA -0.000 4.342 4.340 0.004 0.000 0.290 117 Q C -0.049 175.708 176.000 -0.405 0.000 1.049 117 Q CA 0.964 56.176 55.803 -0.985 0.000 0.923 117 Q CB -0.133 28.035 28.738 -0.950 0.000 1.183 117 Q HN 0.673 nan 8.270 nan 0.000 0.383 118 N N 1.716 120.287 118.700 -0.215 0.000 2.714 118 N HA -0.226 4.517 4.740 0.004 0.000 0.250 118 N C -1.028 174.426 175.510 -0.094 0.000 1.117 118 N CA 0.574 53.560 53.050 -0.107 0.000 0.719 118 N CB -0.327 38.104 38.487 -0.093 0.000 1.081 118 N HN 0.556 nan 8.380 nan 0.000 0.557 119 R N 0.293 120.734 120.500 -0.098 0.000 2.902 119 R HA 0.296 4.639 4.340 0.004 0.000 0.258 119 R C -0.639 175.668 176.300 0.011 0.000 1.071 119 R CA -0.814 55.258 56.100 -0.048 0.000 1.024 119 R CB 0.755 31.021 30.300 -0.056 0.000 1.184 119 R HN -0.028 nan 8.270 nan 0.000 0.492 120 D N 1.782 122.200 120.400 0.031 0.000 2.393 120 D HA 0.069 4.712 4.640 0.004 0.000 0.232 120 D C 0.825 177.188 176.300 0.105 0.000 1.192 120 D CA -0.249 53.781 54.000 0.051 0.000 0.882 120 D CB 0.901 41.717 40.800 0.027 0.000 1.038 120 D HN 0.369 nan 8.370 nan 0.000 0.499 121 V N 1.879 121.890 119.914 0.163 0.000 3.596 121 V HA 0.214 4.337 4.120 0.004 0.000 0.289 121 V C 1.934 178.202 176.094 0.290 0.000 1.336 121 V CA -0.051 62.450 62.300 0.335 0.000 1.137 121 V CB -0.484 31.538 31.823 0.333 0.000 0.966 121 V HN 0.289 nan 8.190 nan 0.000 0.428 122 R N 1.778 122.362 120.500 0.140 0.000 2.105 122 R HA -0.225 4.117 4.340 0.004 0.000 0.239 122 R C 2.452 178.789 176.300 0.061 0.000 1.135 122 R CA 2.231 58.390 56.100 0.098 0.000 0.967 122 R CB -0.407 29.926 30.300 0.055 0.000 0.861 122 R HN 0.888 nan 8.270 nan 0.000 0.442 123 Q N -0.465 119.316 119.800 -0.032 0.000 2.197 123 Q HA -0.228 4.114 4.340 0.004 0.000 0.207 123 Q C 1.182 177.088 176.000 -0.156 0.000 0.984 123 Q CA 1.792 57.510 55.803 -0.142 0.000 0.869 123 Q CB -0.530 28.048 28.738 -0.267 0.000 0.906 123 Q HN 0.422 nan 8.270 nan 0.000 0.426 124 Y N 0.991 121.340 120.300 0.082 0.000 2.352 124 Y HA -0.079 4.473 4.550 0.004 0.000 0.292 124 Y C 2.209 178.148 175.900 0.065 0.000 1.136 124 Y CA 1.184 59.341 58.100 0.095 0.000 1.227 124 Y CB 0.212 38.752 38.460 0.133 0.000 0.991 124 Y HN 0.267 nan 8.280 nan 0.000 0.545 125 V N -3.557 116.464 119.914 0.178 0.000 3.528 125 V HA 0.221 4.344 4.120 0.004 0.000 0.294 125 V C 0.272 176.404 176.094 0.062 0.000 1.404 125 V CA -0.377 61.990 62.300 0.111 0.000 1.065 125 V CB -0.147 31.744 31.823 0.114 0.000 0.904 125 V HN -0.051 nan 8.190 nan 0.000 0.435 126 Q N 1.945 121.772 119.800 0.045 0.000 2.300 126 Q HA 0.398 4.741 4.340 0.004 0.000 0.280 126 Q C 1.433 177.444 176.000 0.017 0.000 1.033 126 Q CA 1.314 57.131 55.803 0.024 0.000 0.903 126 Q CB 0.557 29.300 28.738 0.009 0.000 1.195 126 Q HN 0.992 nan 8.270 nan 0.000 0.386 127 G N 1.806 110.616 108.800 0.016 0.000 2.184 127 G HA2 -0.328 3.635 3.960 0.004 0.000 0.264 127 G HA3 -0.328 3.635 3.960 0.004 0.000 0.264 127 G C 0.778 175.685 174.900 0.011 0.000 0.975 127 G CA 0.249 45.356 45.100 0.011 0.000 0.642 127 G HN 0.663 nan 8.290 nan 0.000 0.536 128 c N 0.611 119.220 118.600 0.015 0.000 2.618 128 c HA 0.525 5.097 4.570 0.004 0.000 0.264 128 c C 2.332 176.429 174.090 0.011 0.000 1.334 128 c CA 0.632 56.968 56.329 0.012 0.000 1.731 128 c CB -0.969 41.548 42.510 0.013 0.000 1.852 128 c HN 2.091 nan 8.230 nan 0.000 0.566 129 G N 1.230 110.039 108.800 0.014 0.000 2.198 129 G HA2 -0.153 3.810 3.960 0.004 0.000 0.257 129 G HA3 -0.153 3.810 3.960 0.004 0.000 0.257 129 G C 0.017 174.926 174.900 0.015 0.000 1.042 129 G CA 0.575 45.683 45.100 0.013 0.000 0.791 129 G HN 0.911 nan 8.290 nan 0.000 0.502 130 V N 0.000 119.927 119.914 0.021 0.000 2.409 130 V HA 0.000 4.123 4.120 0.004 0.000 0.244 130 V CA 0.000 62.315 62.300 0.024 0.000 1.235 130 V CB 0.000 31.839 31.823 0.027 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556