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 1lln_1_A DATA FIRST_RESID 1 DATA SEQUENCE NIVFDVENAT PETYSNFLTS LREAVXDXKL TcHGMIMATT LTEQPXYVLV DATA SEQUENCE DLXFGSGTFT LAIRRGNLYL EGYSDIYNGK cRYRIFXDSE SDAQETVcPG DATA SEQUENCE DKSKPGTQNN IPYEXSYKGM ESKGGARTKL GLGXITLKSR MGXIYGKDAT DATA SEQUENCE DQKQYQKNEA EFLLIAVQMV TEASRFXYIE NXVXAKFDDA NGYQPDPXAI DATA SEQUENCE SLEKNWDSVS XVIAKVGTSG DSTVTLPGDL XDENNKPWTT ATMNDLKNDI DATA SEQUENCE MALLTHVTcK VK 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.591 175.510 0.135 0.000 1.280 1 N CA 0.000 53.120 53.050 0.116 0.000 0.885 1 N CB 0.000 38.559 38.487 0.120 0.000 1.341 2 I N 1.230 121.905 120.570 0.175 0.000 2.693 2 I HA 0.746 4.912 4.170 -0.007 0.000 0.303 2 I C -1.210 175.086 176.117 0.300 0.000 1.025 2 I CA -0.963 60.475 61.300 0.230 0.000 1.086 2 I CB 1.621 39.762 38.000 0.234 0.000 1.268 2 I HN 0.383 nan 8.210 nan 0.000 0.440 3 V N 7.236 127.334 119.914 0.306 0.000 2.656 3 V HA 0.571 4.687 4.120 -0.007 0.000 0.307 3 V C -1.815 174.467 176.094 0.313 0.000 1.051 3 V CA -0.432 62.032 62.300 0.273 0.000 0.893 3 V CB 1.843 33.775 31.823 0.182 0.000 0.999 3 V HN 0.592 nan 8.190 nan 0.000 0.426 4 F N 5.802 125.722 119.950 -0.050 0.000 2.499 4 F HA 0.530 5.054 4.527 -0.006 0.000 0.333 4 F C -0.393 175.347 175.800 -0.101 0.000 1.138 4 F CA -1.320 56.530 58.000 -0.250 0.000 0.945 4 F CB 1.453 39.844 39.000 -1.014 0.000 1.181 4 F HN 0.626 nan 8.300 nan 0.000 0.435 5 D N 5.710 125.879 120.400 -0.386 0.000 2.374 5 D HA 0.151 4.786 4.640 -0.007 0.000 0.240 5 D C 0.952 176.791 176.300 -0.769 0.000 1.229 5 D CA 0.193 53.965 54.000 -0.380 0.000 0.895 5 D CB 1.175 41.877 40.800 -0.163 0.000 1.046 5 D HN 0.393 nan 8.370 nan 0.000 0.498 6 V N 4.068 123.564 119.914 -0.697 0.000 2.307 6 V HA -0.186 3.930 4.120 -0.007 0.000 0.245 6 V C 2.377 178.294 176.094 -0.295 0.000 1.045 6 V CA 1.669 63.588 62.300 -0.636 0.000 1.024 6 V CB -0.575 31.053 31.823 -0.326 0.000 0.651 6 V HN 0.607 nan 8.190 nan 0.000 0.449 7 E N 0.908 121.023 120.200 -0.140 0.000 2.070 7 E HA -0.269 4.077 4.350 -0.007 0.000 0.197 7 E C 1.554 178.120 176.600 -0.057 0.000 1.004 7 E CA 2.099 58.466 56.400 -0.054 0.000 0.805 7 E CB -0.149 29.557 29.700 0.010 0.000 0.744 7 E HN 0.754 nan 8.360 nan 0.000 0.451 8 N N -0.281 118.375 118.700 -0.074 0.000 2.268 8 N HA 0.193 4.929 4.740 -0.007 0.000 0.204 8 N C -0.638 174.878 175.510 0.009 0.000 1.124 8 N CA -0.022 53.012 53.050 -0.027 0.000 0.838 8 N CB 0.924 39.396 38.487 -0.026 0.000 0.994 8 N HN 0.116 nan 8.380 nan 0.000 0.489 9 A N 0.896 123.715 122.820 -0.001 0.000 2.466 9 A HA 0.387 4.703 4.320 -0.007 0.000 0.238 9 A C 0.813 178.599 177.584 0.338 0.000 1.074 9 A CA 0.084 52.220 52.037 0.166 0.000 0.774 9 A CB 0.116 19.253 19.000 0.228 0.000 1.015 9 A HN 0.266 nan 8.150 nan 0.000 0.498 10 T N -1.552 113.125 114.554 0.205 0.000 2.887 10 T HA 0.629 4.975 4.350 -0.007 0.000 0.292 10 T C -2.529 171.893 174.700 -0.464 0.000 1.087 10 T CA -1.588 60.511 62.100 -0.001 0.000 1.009 10 T CB 1.607 70.485 68.868 0.016 0.000 1.203 10 T HN 0.190 nan 8.240 nan 0.000 0.518 11 P HA -0.011 nan 4.420 nan 0.000 0.218 11 P C 1.019 178.182 177.300 -0.227 0.000 1.149 11 P CA 0.974 63.694 63.100 -0.634 0.000 0.817 11 P CB 0.106 31.605 31.700 -0.334 0.000 0.785 12 E N -1.198 118.929 120.200 -0.122 0.000 2.047 12 E HA -0.104 4.242 4.350 -0.007 0.000 0.191 12 E C 1.950 178.566 176.600 0.026 0.000 0.987 12 E CA 1.544 57.922 56.400 -0.037 0.000 0.799 12 E CB -1.594 28.097 29.700 -0.015 0.000 0.752 12 E HN 0.194 nan 8.360 nan 0.000 0.449 13 T N 0.351 114.958 114.554 0.087 0.000 2.915 13 T HA -0.144 4.201 4.350 -0.007 0.000 0.269 13 T C 1.472 176.376 174.700 0.340 0.000 1.071 13 T CA 1.048 63.279 62.100 0.218 0.000 1.132 13 T CB -0.389 68.639 68.868 0.268 0.000 0.878 13 T HN 0.195 nan 8.240 nan 0.000 0.479 14 Y N 2.232 122.600 120.300 0.113 0.000 2.163 14 Y HA -0.087 4.459 4.550 -0.007 0.000 0.288 14 Y C 2.621 178.500 175.900 -0.035 0.000 1.136 14 Y CA 0.865 58.953 58.100 -0.020 0.000 1.147 14 Y CB -0.716 37.690 38.460 -0.089 0.000 0.987 14 Y HN 0.091 nan 8.280 nan 0.000 0.509 15 S N 0.500 116.114 115.700 -0.144 0.000 2.382 15 S HA -0.210 4.255 4.470 -0.007 0.000 0.228 15 S C 2.001 176.510 174.600 -0.152 0.000 1.027 15 S CA 1.227 59.287 58.200 -0.232 0.000 0.991 15 S CB -0.569 62.549 63.200 -0.136 0.000 0.823 15 S HN 0.635 nan 8.310 nan 0.000 0.469 16 N N 0.325 119.004 118.700 -0.035 0.000 2.120 16 N HA -0.143 4.593 4.740 -0.007 0.000 0.188 16 N C 1.752 177.271 175.510 0.016 0.000 1.024 16 N CA 1.177 54.231 53.050 0.007 0.000 0.852 16 N CB -0.212 38.318 38.487 0.071 0.000 1.003 16 N HN 0.417 nan 8.380 nan 0.000 0.424 17 F N 2.046 121.936 119.950 -0.101 0.000 2.102 17 F HA -0.073 4.450 4.527 -0.007 0.000 0.298 17 F C 2.084 177.768 175.800 -0.193 0.000 1.105 17 F CA 1.098 59.023 58.000 -0.125 0.000 1.239 17 F CB -0.572 38.261 39.000 -0.279 0.000 0.991 17 F HN -0.029 nan 8.300 nan 0.000 0.474 18 L N -0.270 120.587 121.223 -0.610 0.000 2.046 18 L HA -0.219 4.116 4.340 -0.007 0.000 0.208 18 L C 2.385 178.998 176.870 -0.428 0.000 1.077 18 L CA 1.783 56.220 54.840 -0.671 0.000 0.747 18 L CB -1.309 40.420 42.059 -0.551 0.000 0.896 18 L HN 0.172 nan 8.230 nan 0.000 0.432 19 T N -0.913 113.473 114.554 -0.280 0.000 2.746 19 T HA -0.167 4.179 4.350 -0.007 0.000 0.267 19 T C 2.160 176.763 174.700 -0.161 0.000 1.039 19 T CA 1.717 63.711 62.100 -0.177 0.000 1.142 19 T CB -0.117 68.685 68.868 -0.111 0.000 0.866 19 T HN 0.277 nan 8.240 nan 0.000 0.444 20 S N 1.239 116.840 115.700 -0.166 0.000 2.368 20 S HA -0.026 4.440 4.470 -0.007 0.000 0.225 20 S C 1.914 176.420 174.600 -0.156 0.000 1.030 20 S CA 0.630 58.762 58.200 -0.113 0.000 0.999 20 S CB -0.456 62.721 63.200 -0.039 0.000 0.844 20 S HN 0.241 nan 8.310 nan 0.000 0.459 21 L N 2.159 123.193 121.223 -0.316 0.000 2.056 21 L HA 0.014 4.350 4.340 -0.007 0.000 0.207 21 L C 2.160 178.921 176.870 -0.182 0.000 1.078 21 L CA 1.656 56.321 54.840 -0.292 0.000 0.749 21 L CB -0.603 41.134 42.059 -0.536 0.000 0.901 21 L HN 0.112 nan 8.230 nan 0.000 0.433 22 R N -0.530 119.853 120.500 -0.195 0.000 2.091 22 R HA -0.137 4.199 4.340 -0.007 0.000 0.238 22 R C 2.056 178.316 176.300 -0.067 0.000 1.136 22 R CA 1.405 57.434 56.100 -0.119 0.000 0.959 22 R CB -0.375 29.852 30.300 -0.121 0.000 0.856 22 R HN 0.391 nan 8.270 nan 0.000 0.437 23 E N 0.455 120.614 120.200 -0.068 0.000 2.153 23 E HA -0.128 4.218 4.350 -0.007 0.000 0.194 23 E C 1.841 178.429 176.600 -0.019 0.000 0.988 23 E CA 1.253 57.631 56.400 -0.036 0.000 0.811 23 E CB -0.091 29.589 29.700 -0.032 0.000 0.746 23 E HN 0.369 nan 8.360 nan 0.000 0.466 24 A N 1.103 123.908 122.820 -0.024 0.000 2.067 24 A HA 0.026 4.342 4.320 -0.007 0.000 0.217 24 A C 1.525 179.113 177.584 0.008 0.000 1.156 24 A CA 0.799 52.836 52.037 -0.001 0.000 0.683 24 A CB -0.131 18.873 19.000 0.007 0.000 0.808 24 A HN 0.126 nan 8.150 nan 0.000 0.455 30 L N 3.523 124.738 121.223 -0.014 0.000 2.455 30 L HA 0.187 4.523 4.340 -0.007 0.000 0.272 30 L C 0.582 177.422 176.870 -0.050 0.000 1.174 30 L CA 1.019 55.831 54.840 -0.048 0.000 0.869 30 L CB 0.423 42.427 42.059 -0.092 0.000 1.130 30 L HN 0.413 nan 8.230 nan 0.000 0.474 31 T N -0.678 113.842 114.554 -0.058 0.000 2.865 31 T HA 0.650 4.996 4.350 -0.007 0.000 0.294 31 T C -0.868 173.796 174.700 -0.061 0.000 1.119 31 T CA -0.822 61.250 62.100 -0.046 0.000 1.007 31 T CB 1.763 70.612 68.868 -0.032 0.000 1.225 31 T HN 0.591 nan 8.240 nan 0.000 0.515 32 c N 1.979 120.559 118.600 -0.034 0.000 2.599 32 c HA 0.604 5.170 4.570 -0.007 0.000 0.354 32 c C 0.008 174.137 174.090 0.066 0.000 1.092 32 c CA -0.175 56.141 56.329 -0.022 0.000 1.280 32 c CB -1.477 41.037 42.510 0.006 0.000 1.829 32 c HN 1.173 nan 8.230 nan 0.000 0.454 33 H N 3.426 122.481 119.070 -0.024 0.000 2.741 33 H HA -0.177 4.375 4.556 -0.007 0.000 0.305 33 H C 1.453 176.778 175.328 -0.006 0.000 1.169 33 H CA 1.987 58.027 56.048 -0.013 0.000 1.144 33 H CB -0.991 28.765 29.762 -0.010 0.000 1.397 33 H HN 1.828 nan 8.280 nan 0.000 0.409 34 G N -1.700 107.127 108.800 0.046 0.000 2.184 34 G HA2 -0.370 3.586 3.960 -0.007 0.000 0.264 34 G HA3 -0.370 3.586 3.960 -0.007 0.000 0.264 34 G C 0.330 175.252 174.900 0.036 0.000 0.975 34 G CA 0.471 45.592 45.100 0.034 0.000 0.642 34 G HN 0.468 nan 8.290 nan 0.000 0.536 35 M N 0.884 120.512 119.600 0.046 0.000 2.423 35 M HA 0.633 5.109 4.480 -0.007 0.000 0.335 35 M C 1.086 177.397 176.300 0.020 0.000 1.177 35 M CA -1.026 54.297 55.300 0.039 0.000 1.038 35 M CB 1.583 34.217 32.600 0.056 0.000 1.641 35 M HN 0.310 nan 8.290 nan 0.000 0.455 36 I N 0.546 121.126 120.570 0.017 0.000 2.834 36 I HA 0.628 4.793 4.170 -0.007 0.000 0.305 36 I C -0.497 175.632 176.117 0.020 0.000 1.008 36 I CA -0.888 60.418 61.300 0.011 0.000 1.273 36 I CB 1.108 39.112 38.000 0.008 0.000 1.432 36 I HN 0.833 nan 8.210 nan 0.000 0.557 37 M N 3.043 122.653 119.600 0.017 0.000 2.631 37 M HA 0.837 5.313 4.480 -0.007 0.000 0.288 37 M C -0.725 175.621 176.300 0.077 0.000 1.260 37 M CA -0.840 54.475 55.300 0.026 0.000 0.842 37 M CB 1.867 34.434 32.600 -0.054 0.000 1.743 37 M HN 0.719 nan 8.290 nan 0.000 0.461 38 A N 1.164 124.058 122.820 0.123 0.000 2.406 38 A HA 0.514 4.829 4.320 -0.007 0.000 0.243 38 A C 0.288 177.985 177.584 0.189 0.000 1.082 38 A CA 0.044 52.179 52.037 0.163 0.000 0.786 38 A CB 0.432 19.578 19.000 0.242 0.000 1.029 38 A HN 0.899 nan 8.150 nan 0.000 0.495 39 T N -0.431 114.189 114.554 0.110 0.000 2.793 39 T HA 0.469 4.814 4.350 -0.007 0.000 0.299 39 T C 0.999 175.585 174.700 -0.189 0.000 1.038 39 T CA 0.326 62.453 62.100 0.044 0.000 0.948 39 T CB 0.025 68.889 68.868 -0.007 0.000 1.231 39 T HN 1.116 nan 8.240 nan 0.000 0.538 40 T N 0.029 114.348 114.554 -0.393 0.000 2.788 40 T HA 0.365 4.711 4.350 -0.007 0.000 0.280 40 T C 1.450 176.003 174.700 -0.245 0.000 0.984 40 T CA -0.638 61.173 62.100 -0.482 0.000 0.972 40 T CB 0.236 68.839 68.868 -0.441 0.000 1.039 40 T HN 0.451 nan 8.240 nan 0.000 0.530 41 L N 0.546 121.639 121.223 -0.217 0.000 2.558 41 L HA 0.099 4.435 4.340 -0.007 0.000 0.225 41 L C 2.592 179.372 176.870 -0.149 0.000 1.128 41 L CA 0.719 55.457 54.840 -0.171 0.000 0.868 41 L CB -0.394 41.570 42.059 -0.160 0.000 1.006 41 L HN 0.986 nan 8.230 nan 0.000 0.454 42 T N -4.616 109.853 114.554 -0.143 0.000 3.037 42 T HA -0.005 4.341 4.350 -0.007 0.000 0.251 42 T C 0.742 175.387 174.700 -0.092 0.000 1.079 42 T CA -0.218 61.817 62.100 -0.107 0.000 1.067 42 T CB 0.143 68.955 68.868 -0.094 0.000 0.948 42 T HN 0.176 nan 8.240 nan 0.000 0.496 43 E N 1.998 122.138 120.200 -0.101 0.000 2.259 43 E HA 0.130 4.476 4.350 -0.007 0.000 0.281 43 E C -0.545 176.019 176.600 -0.060 0.000 1.037 43 E CA -0.382 55.975 56.400 -0.072 0.000 0.854 43 E CB 0.585 30.243 29.700 -0.071 0.000 1.051 43 E HN 0.469 nan 8.360 nan 0.000 0.409 44 Q N 4.775 124.551 119.800 -0.040 0.000 2.352 44 Q HA 0.219 4.554 4.340 -0.007 0.000 0.260 44 Q C -1.771 174.222 176.000 -0.011 0.000 0.976 44 Q CA -1.434 54.354 55.803 -0.025 0.000 0.881 44 Q CB 0.561 29.291 28.738 -0.012 0.000 1.235 44 Q HN 0.516 nan 8.270 nan 0.000 0.419 48 V N 3.827 123.906 119.914 0.275 0.000 2.531 48 V HA 0.640 4.756 4.120 -0.007 0.000 0.301 48 V C -1.286 174.927 176.094 0.199 0.000 1.034 48 V CA -0.686 61.724 62.300 0.183 0.000 0.865 48 V CB 1.363 33.261 31.823 0.125 0.000 0.995 48 V HN 0.643 nan 8.190 nan 0.000 0.424 49 L N 6.614 127.941 121.223 0.173 0.000 2.326 49 L HA 0.596 4.932 4.340 -0.007 0.000 0.278 49 L C -0.588 176.405 176.870 0.205 0.000 1.092 49 L CA -0.636 54.309 54.840 0.175 0.000 0.810 49 L CB 1.740 43.887 42.059 0.147 0.000 1.153 49 L HN 0.390 nan 8.230 nan 0.000 0.439 50 V N 2.034 122.092 119.914 0.239 0.000 2.376 50 V HA 0.221 4.337 4.120 -0.007 0.000 0.287 50 V C -0.746 175.522 176.094 0.289 0.000 1.015 50 V CA -0.703 61.777 62.300 0.301 0.000 0.834 50 V CB 1.616 33.653 31.823 0.357 0.000 1.001 50 V HN 0.590 nan 8.190 nan 0.000 0.428 51 D N 5.201 125.763 120.400 0.269 0.000 2.316 51 D HA 0.498 5.134 4.640 -0.007 0.000 0.245 51 D C 0.010 176.453 176.300 0.238 0.000 1.171 51 D CA 0.165 54.315 54.000 0.249 0.000 0.856 51 D CB 1.350 42.270 40.800 0.200 0.000 1.090 51 D HN 0.326 nan 8.370 nan 0.000 0.476 55 G N 0.548 109.084 108.800 -0.439 0.000 2.469 55 G HA2 -0.139 3.816 3.960 -0.007 0.000 0.219 55 G HA3 -0.139 3.816 3.960 -0.007 0.000 0.219 55 G C 0.947 175.396 174.900 -0.752 0.000 1.150 55 G CA 1.350 46.152 45.100 -0.496 0.000 0.763 55 G HN 0.693 nan 8.290 nan 0.000 0.561 56 S N -0.291 114.536 115.700 -1.455 0.000 2.528 56 S HA 0.451 4.917 4.470 -0.007 0.000 0.219 56 S C 0.878 174.820 174.600 -1.098 0.000 0.985 56 S CA 0.487 58.028 58.200 -1.100 0.000 0.914 56 S CB 0.393 63.107 63.200 -0.810 0.000 0.776 56 S HN 0.929 nan 8.310 nan 0.000 0.526 57 G N -0.092 107.958 108.800 -1.250 0.000 2.323 57 G HA2 0.412 4.368 3.960 -0.007 0.000 0.291 57 G HA3 0.412 4.368 3.960 -0.007 0.000 0.291 57 G C -1.663 173.071 174.900 -0.277 0.000 1.278 57 G CA -0.672 43.951 45.100 -0.794 0.000 0.860 57 G HN 0.010 nan 8.290 nan 0.000 0.504 58 T N 0.389 114.909 114.554 -0.057 0.000 2.861 58 T HA 0.643 4.989 4.350 -0.007 0.000 0.287 58 T C -1.318 173.495 174.700 0.188 0.000 1.003 58 T CA -0.137 62.060 62.100 0.161 0.000 0.977 58 T CB 1.344 70.295 68.868 0.138 0.000 0.996 58 T HN 0.351 nan 8.240 nan 0.000 0.448 59 F N 1.627 121.739 119.950 0.271 0.000 2.427 59 F HA 0.427 4.950 4.527 -0.005 0.000 0.346 59 F C 0.936 176.908 175.800 0.287 0.000 1.120 59 F CA -0.698 57.487 58.000 0.307 0.000 1.033 59 F CB 1.642 40.775 39.000 0.220 0.000 1.126 59 F HN 0.348 nan 8.300 nan 0.000 0.462 60 T N 5.538 120.361 114.554 0.448 0.000 2.770 60 T HA 0.475 4.821 4.350 -0.007 0.000 0.297 60 T C -0.446 174.478 174.700 0.373 0.000 0.997 60 T CA -0.484 61.819 62.100 0.338 0.000 0.949 60 T CB 0.327 69.333 68.868 0.230 0.000 0.941 60 T HN 0.108 nan 8.240 nan 0.000 0.457 61 L N 3.017 124.442 121.223 0.337 0.000 2.307 61 L HA 0.649 4.985 4.340 -0.007 0.000 0.282 61 L C 0.499 177.503 176.870 0.224 0.000 1.051 61 L CA -0.531 54.498 54.840 0.316 0.000 0.804 61 L CB 0.931 43.158 42.059 0.281 0.000 1.197 61 L HN 0.708 nan 8.230 nan 0.000 0.431 62 A N 5.691 128.617 122.820 0.177 0.000 2.294 62 A HA 0.668 4.984 4.320 -0.007 0.000 0.316 62 A C -0.282 177.428 177.584 0.210 0.000 1.359 62 A CA -0.291 51.781 52.037 0.058 0.000 0.956 62 A CB -0.367 18.489 19.000 -0.240 0.000 1.155 62 A HN 0.626 nan 8.150 nan 0.000 0.544 63 I N 2.641 123.387 120.570 0.294 0.000 2.339 63 I HA 0.294 4.460 4.170 -0.007 0.000 0.290 63 I C 0.668 177.024 176.117 0.398 0.000 0.994 63 I CA -0.519 60.969 61.300 0.314 0.000 1.191 63 I CB 1.456 39.579 38.000 0.206 0.000 1.343 63 I HN 0.698 nan 8.210 nan 0.000 0.458 64 R N 5.990 126.711 120.500 0.367 0.000 2.370 64 R HA 0.147 4.483 4.340 -0.007 0.000 0.309 64 R C 1.150 177.480 176.300 0.049 0.000 1.059 64 R CA -0.063 56.095 56.100 0.097 0.000 0.981 64 R CB 0.544 30.850 30.300 0.010 0.000 0.972 64 R HN 0.624 nan 8.270 nan 0.000 0.437 65 R N 2.864 123.360 120.500 -0.005 0.000 2.083 65 R HA -0.159 4.177 4.340 -0.007 0.000 0.237 65 R C 1.963 178.275 176.300 0.019 0.000 1.137 65 R CA 1.771 57.880 56.100 0.015 0.000 0.951 65 R CB -0.355 29.942 30.300 -0.004 0.000 0.851 65 R HN 0.829 nan 8.270 nan 0.000 0.434 66 G N 1.307 110.084 108.800 -0.038 0.000 2.422 66 G HA2 -0.263 3.693 3.960 -0.007 0.000 0.218 66 G HA3 -0.263 3.693 3.960 -0.007 0.000 0.218 66 G C 0.980 175.908 174.900 0.047 0.000 1.146 66 G CA 1.032 46.111 45.100 -0.036 0.000 0.769 66 G HN 0.620 nan 8.290 nan 0.000 0.547 67 N N -1.026 117.695 118.700 0.036 0.000 2.159 67 N HA 0.228 4.964 4.740 -0.007 0.000 0.217 67 N C 0.299 175.984 175.510 0.292 0.000 1.223 67 N CA -0.396 52.749 53.050 0.159 0.000 0.896 67 N CB 0.535 38.845 38.487 -0.294 0.000 1.064 67 N HN -0.023 nan 8.380 nan 0.000 0.518 68 L N 0.873 122.203 121.223 0.178 0.000 4.001 68 L HA -0.250 4.086 4.340 -0.007 0.000 0.413 68 L C -0.735 176.273 176.870 0.231 0.000 1.185 68 L CA 0.850 55.763 54.840 0.121 0.000 0.963 68 L CB -2.556 39.453 42.059 -0.083 0.000 1.976 68 L HN 0.397 nan 8.230 nan 0.000 0.939 69 Y N -0.692 119.638 120.300 0.051 0.000 2.346 69 Y HA 0.317 4.862 4.550 -0.007 0.000 0.330 69 Y C 0.770 176.725 175.900 0.093 0.000 1.178 69 Y CA -1.258 56.866 58.100 0.040 0.000 1.331 69 Y CB 0.919 39.412 38.460 0.054 0.000 1.253 69 Y HN 0.014 nan 8.280 nan 0.000 0.529 70 L N 4.560 125.872 121.223 0.149 0.000 2.261 70 L HA 0.175 4.510 4.340 -0.007 0.000 0.289 70 L C 0.538 177.578 176.870 0.283 0.000 1.059 70 L CA 0.079 55.043 54.840 0.206 0.000 0.816 70 L CB 0.452 42.607 42.059 0.160 0.000 1.191 70 L HN 0.592 nan 8.230 nan 0.000 0.431 71 E N 3.910 124.320 120.200 0.349 0.000 2.474 71 E HA 0.358 4.704 4.350 -0.007 0.000 0.194 71 E C 0.614 177.449 176.600 0.392 0.000 1.041 71 E CA 0.605 57.228 56.400 0.372 0.000 0.874 71 E CB 0.560 30.477 29.700 0.362 0.000 0.914 71 E HN 0.851 nan 8.360 nan 0.000 0.498 72 G N 0.511 109.542 108.800 0.386 0.000 2.356 72 G HA2 0.241 4.197 3.960 -0.007 0.000 0.300 72 G HA3 0.241 4.197 3.960 -0.007 0.000 0.300 72 G C -1.786 173.299 174.900 0.308 0.000 1.331 72 G CA -0.491 44.762 45.100 0.254 0.000 0.905 72 G HN 0.095 nan 8.290 nan 0.000 0.587 73 Y N -1.528 118.845 120.300 0.120 0.000 2.689 73 Y HA 0.869 5.414 4.550 -0.008 0.000 0.333 73 Y C -0.308 175.690 175.900 0.163 0.000 1.208 73 Y CA -0.697 57.514 58.100 0.186 0.000 1.055 73 Y CB 1.356 40.005 38.460 0.314 0.000 1.304 73 Y HN 1.665 nan 8.280 nan 0.000 0.455 74 S N 0.486 116.331 115.700 0.241 0.000 2.564 74 S HA 0.793 5.259 4.470 -0.007 0.000 0.274 74 S C -1.649 173.062 174.600 0.185 0.000 1.124 74 S CA -0.340 57.897 58.200 0.062 0.000 0.869 74 S CB 2.629 65.875 63.200 0.076 0.000 1.105 74 S HN 1.050 nan 8.310 nan 0.000 0.472 75 D N 0.556 120.954 120.400 -0.003 0.000 2.898 75 D HA 0.524 5.160 4.640 -0.007 0.000 0.266 75 D C -0.867 175.336 176.300 -0.161 0.000 1.173 75 D CA -0.714 53.197 54.000 -0.149 0.000 1.078 75 D CB 0.216 40.736 40.800 -0.467 0.000 1.326 75 D HN 0.463 nan 8.370 nan 0.000 0.622 76 I N 0.073 120.440 120.570 -0.339 0.000 2.406 76 I HA 0.351 4.516 4.170 -0.007 0.000 0.290 76 I C -1.232 174.754 176.117 -0.220 0.000 0.999 76 I CA -0.651 60.533 61.300 -0.193 0.000 1.124 76 I CB 0.770 38.732 38.000 -0.064 0.000 1.289 76 I HN 0.435 nan 8.210 nan 0.000 0.441 77 Y N 6.132 126.290 120.300 -0.238 0.000 2.346 77 Y HA 0.337 4.885 4.550 -0.004 0.000 0.332 77 Y C 0.545 176.357 175.900 -0.145 0.000 0.985 77 Y CA -0.946 57.025 58.100 -0.214 0.000 1.112 77 Y CB 1.213 39.539 38.460 -0.223 0.000 1.170 77 Y HN 0.756 nan 8.280 nan 0.000 0.447 78 N N 4.155 122.469 118.700 -0.643 0.000 2.727 78 N HA -0.242 4.494 4.740 -0.007 0.000 0.249 78 N C 0.795 176.166 175.510 -0.231 0.000 1.048 78 N CA 0.685 53.447 53.050 -0.480 0.000 0.714 78 N CB -0.922 37.224 38.487 -0.568 0.000 0.959 78 N HN 1.269 nan 8.380 nan 0.000 0.544 79 G N -0.723 107.979 108.800 -0.163 0.000 2.155 79 G HA2 -0.351 3.604 3.960 -0.007 0.000 0.257 79 G HA3 -0.351 3.604 3.960 -0.007 0.000 0.257 79 G C -0.082 174.784 174.900 -0.058 0.000 0.983 79 G CA 1.156 46.203 45.100 -0.089 0.000 0.676 79 G HN 0.520 nan 8.290 nan 0.000 0.528 80 K N -1.188 119.177 120.400 -0.058 0.000 2.443 80 K HA 0.564 4.880 4.320 -0.007 0.000 0.251 80 K C 0.015 176.612 176.600 -0.005 0.000 0.972 80 K CA -0.701 55.573 56.287 -0.021 0.000 0.833 80 K CB 2.108 34.598 32.500 -0.016 0.000 1.317 80 K HN 0.235 nan 8.250 nan 0.000 0.441 81 c N 2.156 120.766 118.600 0.017 0.000 2.638 81 c HA 0.128 4.694 4.570 -0.007 0.000 0.410 81 c C 0.323 174.432 174.090 0.031 0.000 1.404 81 c CA 0.117 56.465 56.329 0.031 0.000 1.651 81 c CB -0.931 41.613 42.510 0.058 0.000 2.495 81 c HN 0.721 nan 8.230 nan 0.000 0.606 82 R N 5.631 126.118 120.500 -0.022 0.000 2.360 82 R HA 0.448 4.784 4.340 -0.007 0.000 0.318 82 R C -1.127 175.075 176.300 -0.162 0.000 0.950 82 R CA -0.519 55.505 56.100 -0.128 0.000 0.837 82 R CB 0.661 30.859 30.300 -0.169 0.000 1.165 82 R HN 0.842 nan 8.270 nan 0.000 0.458 83 Y N 1.972 122.172 120.300 -0.167 0.000 2.299 83 Y HA 0.548 5.093 4.550 -0.008 0.000 0.326 83 Y C -0.570 175.140 175.900 -0.317 0.000 1.164 83 Y CA -1.116 56.851 58.100 -0.222 0.000 1.234 83 Y CB 0.890 39.263 38.460 -0.146 0.000 1.219 83 Y HN 0.216 nan 8.280 nan 0.000 0.497 84 R N 5.786 126.063 120.500 -0.372 0.000 2.388 84 R HA 0.503 4.838 4.340 -0.007 0.000 0.314 84 R C -1.033 175.051 176.300 -0.360 0.000 0.959 84 R CA -0.691 55.112 56.100 -0.495 0.000 0.851 84 R CB 1.402 31.169 30.300 -0.889 0.000 1.168 84 R HN 1.061 nan 8.270 nan 0.000 0.472 85 I N -0.902 119.523 120.570 -0.242 0.000 2.689 85 I HA 0.577 4.743 4.170 -0.007 0.000 0.299 85 I C -0.407 175.568 176.117 -0.237 0.000 1.059 85 I CA -1.071 60.126 61.300 -0.171 0.000 1.055 85 I CB 1.491 39.514 38.000 0.039 0.000 1.243 85 I HN 0.109 nan 8.210 nan 0.000 0.425 89 S N 0.925 116.751 115.700 0.210 0.000 2.579 89 S HA 0.151 4.617 4.470 -0.007 0.000 0.275 89 S C 0.485 175.189 174.600 0.174 0.000 1.345 89 S CA -0.248 58.093 58.200 0.234 0.000 1.031 89 S CB 1.041 64.405 63.200 0.273 0.000 0.892 89 S HN 0.094 nan 8.310 nan 0.000 0.529 90 E N 1.674 121.991 120.200 0.195 0.000 2.442 90 E HA -0.031 4.315 4.350 -0.007 0.000 0.262 90 E C 1.281 177.958 176.600 0.130 0.000 1.004 90 E CA 0.129 56.633 56.400 0.172 0.000 0.928 90 E CB 0.507 30.360 29.700 0.255 0.000 0.937 90 E HN 0.752 nan 8.360 nan 0.000 0.446 91 S N 1.643 117.398 115.700 0.093 0.000 2.469 91 S HA -0.180 4.286 4.470 -0.007 0.000 0.238 91 S C 0.869 175.488 174.600 0.032 0.000 0.998 91 S CA 1.271 59.503 58.200 0.053 0.000 0.957 91 S CB -0.040 63.184 63.200 0.040 0.000 0.764 91 S HN 0.528 nan 8.310 nan 0.000 0.514 92 D N 1.007 121.452 120.400 0.075 0.000 2.349 92 D HA 0.379 5.015 4.640 -0.007 0.000 0.214 92 D C 1.564 177.862 176.300 -0.003 0.000 1.063 92 D CA 0.507 54.542 54.000 0.058 0.000 0.847 92 D CB -0.196 40.684 40.800 0.135 0.000 0.933 92 D HN 0.432 nan 8.370 nan 0.000 0.513 93 A N 0.892 123.703 122.820 -0.016 0.000 1.902 93 A HA -0.270 4.046 4.320 -0.007 0.000 0.217 93 A C 2.219 179.702 177.584 -0.168 0.000 1.181 93 A CA 1.765 53.722 52.037 -0.133 0.000 0.623 93 A CB -0.775 18.221 19.000 -0.006 0.000 0.818 93 A HN 0.347 nan 8.150 nan 0.000 0.443 94 Q N 0.363 120.045 119.800 -0.197 0.000 2.045 94 Q HA -0.276 4.060 4.340 -0.007 0.000 0.206 94 Q C 1.944 177.734 176.000 -0.350 0.000 0.991 94 Q CA 2.275 57.824 55.803 -0.422 0.000 0.851 94 Q CB -0.333 27.994 28.738 -0.686 0.000 0.911 94 Q HN 0.868 nan 8.270 nan 0.000 0.418 95 E N -1.113 118.945 120.200 -0.237 0.000 2.427 95 E HA -0.071 4.275 4.350 -0.007 0.000 0.196 95 E C 1.390 177.932 176.600 -0.096 0.000 1.028 95 E CA 1.190 57.501 56.400 -0.149 0.000 0.864 95 E CB 0.073 29.715 29.700 -0.096 0.000 0.813 95 E HN 0.254 nan 8.360 nan 0.000 0.514 96 T N 1.131 115.609 114.554 -0.128 0.000 2.894 96 T HA -0.057 4.288 4.350 -0.007 0.000 0.258 96 T C 2.037 176.686 174.700 -0.086 0.000 1.043 96 T CA 1.377 63.399 62.100 -0.130 0.000 1.141 96 T CB 0.110 68.769 68.868 -0.349 0.000 0.873 96 T HN 0.305 nan 8.240 nan 0.000 0.449 97 V N -1.559 118.306 119.914 -0.083 0.000 2.951 97 V HA 0.225 4.340 4.120 -0.007 0.000 0.255 97 V C 0.887 176.998 176.094 0.028 0.000 1.088 97 V CA 0.025 62.326 62.300 0.002 0.000 1.109 97 V CB -0.698 31.148 31.823 0.038 0.000 0.724 97 V HN 0.377 nan 8.190 nan 0.000 0.471 98 c N 2.128 120.725 118.600 -0.005 0.000 3.002 98 c HA 0.541 5.107 4.570 -0.007 0.000 0.248 98 c C -2.612 171.468 174.090 -0.017 0.000 1.153 98 c CA -1.387 54.953 56.329 0.018 0.000 1.502 98 c CB 0.061 42.612 42.510 0.069 0.000 1.805 98 c HN 0.374 nan 8.230 nan 0.000 0.450 99 P HA 0.135 nan 4.420 nan 0.000 0.259 99 P C 1.055 178.350 177.300 -0.007 0.000 1.163 99 P CA 1.984 65.082 63.100 -0.003 0.000 0.760 99 P CB 0.262 31.971 31.700 0.015 0.000 0.762 100 G N 2.245 111.034 108.800 -0.018 0.000 2.184 100 G HA2 -0.251 3.705 3.960 -0.007 0.000 0.264 100 G HA3 -0.251 3.705 3.960 -0.007 0.000 0.264 100 G C 0.162 175.046 174.900 -0.027 0.000 0.975 100 G CA -0.051 45.040 45.100 -0.016 0.000 0.642 100 G HN 0.637 nan 8.290 nan 0.000 0.536 101 D N 0.487 120.857 120.400 -0.050 0.000 2.339 101 D HA 0.323 4.959 4.640 -0.007 0.000 0.256 101 D C 0.858 177.100 176.300 -0.096 0.000 1.214 101 D CA 0.012 53.976 54.000 -0.060 0.000 0.877 101 D CB 0.462 41.214 40.800 -0.080 0.000 1.111 101 D HN 0.117 nan 8.370 nan 0.000 0.478 102 K N 1.945 122.318 120.400 -0.046 0.000 2.478 102 K HA 0.085 4.401 4.320 -0.007 0.000 0.205 102 K C 0.489 177.082 176.600 -0.012 0.000 1.033 102 K CA -0.316 55.946 56.287 -0.042 0.000 1.091 102 K CB 0.361 32.848 32.500 -0.022 0.000 0.844 102 K HN 0.407 nan 8.250 nan 0.000 0.507 103 S N 0.493 116.205 115.700 0.019 0.000 2.589 103 S HA 0.238 4.704 4.470 -0.007 0.000 0.265 103 S C 0.205 174.856 174.600 0.084 0.000 1.342 103 S CA -0.348 57.896 58.200 0.072 0.000 1.005 103 S CB 1.316 64.603 63.200 0.146 0.000 0.909 103 S HN 0.024 nan 8.310 nan 0.000 0.555 104 K N 1.798 122.247 120.400 0.082 0.000 2.227 104 K HA 0.363 4.679 4.320 -0.007 0.000 0.280 104 K C -2.525 174.148 176.600 0.122 0.000 1.041 104 K CA -1.821 54.512 56.287 0.077 0.000 0.905 104 K CB 0.592 33.116 32.500 0.041 0.000 1.068 104 K HN 0.474 nan 8.250 nan 0.000 0.470 105 P HA -0.027 nan 4.420 nan 0.000 0.265 105 P C -0.253 177.057 177.300 0.015 0.000 1.187 105 P CA 0.030 63.222 63.100 0.154 0.000 0.766 105 P CB 0.807 32.613 31.700 0.177 0.000 0.820 106 G N 0.063 108.818 108.800 -0.076 0.000 3.211 106 G HA2 0.408 4.364 3.960 -0.007 0.000 0.262 106 G HA3 0.408 4.364 3.960 -0.007 0.000 0.262 106 G C 0.869 175.688 174.900 -0.135 0.000 1.352 106 G CA -0.059 44.987 45.100 -0.089 0.000 1.004 106 G HN 0.410 nan 8.290 nan 0.000 0.559 107 T N -2.081 112.396 114.554 -0.128 0.000 2.929 107 T HA -0.101 4.244 4.350 -0.007 0.000 0.271 107 T C 1.639 176.200 174.700 -0.232 0.000 1.085 107 T CA 1.416 63.427 62.100 -0.150 0.000 1.125 107 T CB -0.020 68.776 68.868 -0.120 0.000 0.874 107 T HN 0.271 nan 8.240 nan 0.000 0.494 108 Q N 1.045 120.674 119.800 -0.284 0.000 2.451 108 Q HA 0.155 4.491 4.340 -0.007 0.000 0.206 108 Q C 1.085 176.812 176.000 -0.455 0.000 0.947 108 Q CA 0.766 56.317 55.803 -0.421 0.000 0.937 108 Q CB -0.136 28.338 28.738 -0.441 0.000 1.025 108 Q HN 0.780 nan 8.270 nan 0.000 0.511 109 N N -0.182 118.272 118.700 -0.410 0.000 2.460 109 N HA 0.005 4.741 4.740 -0.007 0.000 0.193 109 N C -0.198 175.140 175.510 -0.287 0.000 1.080 109 N CA -0.136 52.630 53.050 -0.474 0.000 0.869 109 N CB 0.348 38.429 38.487 -0.677 0.000 1.201 109 N HN -0.011 nan 8.380 nan 0.000 0.457 110 N N 1.905 120.482 118.700 -0.205 0.000 2.402 110 N HA 0.164 4.899 4.740 -0.007 0.000 0.252 110 N C -0.648 174.748 175.510 -0.190 0.000 1.118 110 N CA 0.139 53.097 53.050 -0.153 0.000 0.945 110 N CB 0.499 38.932 38.487 -0.091 0.000 1.147 110 N HN 0.222 nan 8.380 nan 0.000 0.495 111 I N 3.818 124.222 120.570 -0.277 0.000 2.533 111 I HA 0.051 4.217 4.170 -0.007 0.000 0.284 111 I C -1.173 174.719 176.117 -0.375 0.000 1.109 111 I CA -1.256 59.791 61.300 -0.422 0.000 1.412 111 I CB 0.718 38.288 38.000 -0.717 0.000 1.396 111 I HN 0.249 nan 8.210 nan 0.000 0.543 112 P HA 0.027 nan 4.420 nan 0.000 0.269 112 P C -1.300 176.050 177.300 0.084 0.000 1.601 112 P CA 0.450 63.505 63.100 -0.075 0.000 0.831 112 P CB -0.528 31.203 31.700 0.051 0.000 1.688 113 Y N -3.607 116.787 120.300 0.157 0.000 2.741 113 Y HA 0.524 5.070 4.550 -0.007 0.000 0.339 113 Y C -0.207 175.840 175.900 0.244 0.000 1.226 113 Y CA -1.780 56.422 58.100 0.170 0.000 1.072 113 Y CB 0.027 38.579 38.460 0.154 0.000 1.331 113 Y HN -0.283 nan 8.280 nan 0.000 0.453 117 Y N 1.109 121.338 120.300 -0.118 0.000 2.242 117 Y HA -0.028 4.518 4.550 -0.007 0.000 0.291 117 Y C 2.508 178.351 175.900 -0.094 0.000 1.137 117 Y CA 1.256 59.298 58.100 -0.096 0.000 1.181 117 Y CB -0.051 38.365 38.460 -0.073 0.000 0.989 117 Y HN 0.496 nan 8.280 nan 0.000 0.527 118 K N -0.074 120.374 120.400 0.080 0.000 2.057 118 K HA -0.121 4.195 4.320 -0.007 0.000 0.207 118 K C 2.247 178.832 176.600 -0.026 0.000 1.049 118 K CA 1.184 57.484 56.287 0.023 0.000 0.931 118 K CB -1.059 31.456 32.500 0.024 0.000 0.714 118 K HN 0.443 nan 8.250 nan 0.000 0.440 119 G N 1.189 109.975 108.800 -0.023 0.000 2.433 119 G HA2 -0.243 3.712 3.960 -0.007 0.000 0.216 119 G HA3 -0.243 3.712 3.960 -0.007 0.000 0.216 119 G C 1.670 176.352 174.900 -0.364 0.000 1.186 119 G CA 0.885 45.973 45.100 -0.019 0.000 0.779 119 G HN 0.188 nan 8.290 nan 0.000 0.543 120 M N 0.321 119.743 119.600 -0.297 0.000 2.117 120 M HA -0.042 4.433 4.480 -0.007 0.000 0.262 120 M C 2.415 178.497 176.300 -0.364 0.000 1.065 120 M CA 1.391 56.416 55.300 -0.457 0.000 1.114 120 M CB -0.329 32.248 32.600 -0.039 0.000 1.361 120 M HN 0.274 nan 8.290 nan 0.000 0.408 121 E N 0.106 120.202 120.200 -0.173 0.000 2.338 121 E HA -0.126 4.219 4.350 -0.007 0.000 0.197 121 E C 2.044 178.562 176.600 -0.136 0.000 1.007 121 E CA 1.321 57.651 56.400 -0.118 0.000 0.849 121 E CB -0.132 29.533 29.700 -0.058 0.000 0.774 121 E HN 0.564 nan 8.360 nan 0.000 0.506 122 S N 0.745 116.335 115.700 -0.182 0.000 2.419 122 S HA -0.121 4.345 4.470 -0.007 0.000 0.233 122 S C 1.803 176.337 174.600 -0.110 0.000 1.016 122 S CA 1.014 59.143 58.200 -0.119 0.000 0.974 122 S CB 0.091 63.241 63.200 -0.084 0.000 0.786 122 S HN -0.014 nan 8.310 nan 0.000 0.492 123 K N 0.411 120.691 120.400 -0.199 0.000 2.399 123 K HA 0.400 4.716 4.320 -0.007 0.000 0.196 123 K C 1.846 178.407 176.600 -0.065 0.000 1.117 123 K CA 0.727 56.962 56.287 -0.086 0.000 0.965 123 K CB -0.215 32.284 32.500 -0.001 0.000 0.983 123 K HN 0.382 nan 8.250 nan 0.000 0.531 124 G N -0.442 108.294 108.800 -0.107 0.000 2.986 124 G HA2 0.401 4.357 3.960 -0.007 0.000 0.213 124 G HA3 0.401 4.357 3.960 -0.007 0.000 0.213 124 G C 0.413 175.278 174.900 -0.057 0.000 1.156 124 G CA 0.218 45.281 45.100 -0.062 0.000 0.763 124 G HN 0.442 nan 8.290 nan 0.000 0.547 125 G N -0.711 108.051 108.800 -0.064 0.000 2.781 125 G HA2 0.360 4.316 3.960 -0.007 0.000 0.683 125 G HA3 0.360 4.316 3.960 -0.007 0.000 0.683 125 G C 0.219 175.081 174.900 -0.064 0.000 1.390 125 G CA -0.375 44.691 45.100 -0.056 0.000 0.850 125 G HN 1.394 nan 8.290 nan 0.000 0.557 126 A N 0.308 123.090 122.820 -0.064 0.000 2.566 126 A HA 0.455 4.771 4.320 -0.007 0.000 0.245 126 A C 1.794 179.321 177.584 -0.095 0.000 1.056 126 A CA 1.347 53.338 52.037 -0.077 0.000 0.757 126 A CB -0.016 18.941 19.000 -0.072 0.000 0.979 126 A HN 1.784 nan 8.150 nan 0.000 0.508 127 R N 1.952 122.379 120.500 -0.122 0.000 2.237 127 R HA -0.106 4.230 4.340 -0.007 0.000 0.219 127 R C 1.214 177.418 176.300 -0.160 0.000 1.080 127 R CA 1.688 57.702 56.100 -0.143 0.000 0.995 127 R CB -1.013 29.170 30.300 -0.195 0.000 0.875 127 R HN 0.723 nan 8.270 nan 0.000 0.462 128 T N -0.998 113.463 114.554 -0.154 0.000 3.007 128 T HA 0.004 4.350 4.350 -0.007 0.000 0.270 128 T C 1.408 176.021 174.700 -0.144 0.000 1.107 128 T CA 0.854 62.858 62.100 -0.159 0.000 1.118 128 T CB -0.001 68.789 68.868 -0.130 0.000 0.889 128 T HN 0.353 nan 8.240 nan 0.000 0.506 129 K N 0.182 120.512 120.400 -0.118 0.000 2.374 129 K HA 0.355 4.671 4.320 -0.007 0.000 0.196 129 K C 0.090 176.631 176.600 -0.099 0.000 1.023 129 K CA -0.061 56.167 56.287 -0.099 0.000 1.103 129 K CB 0.327 32.782 32.500 -0.076 0.000 0.848 129 K HN 0.373 nan 8.250 nan 0.000 0.528 130 L N 1.149 122.303 121.223 -0.114 0.000 2.296 130 L HA 0.335 4.671 4.340 -0.007 0.000 0.286 130 L C 0.325 177.119 176.870 -0.126 0.000 1.023 130 L CA -0.817 53.960 54.840 -0.105 0.000 0.812 130 L CB 1.696 43.700 42.059 -0.092 0.000 1.223 130 L HN 0.028 nan 8.230 nan 0.000 0.421 131 G N 4.188 112.923 108.800 -0.109 0.000 2.415 131 G HA2 0.536 4.492 3.960 -0.007 0.000 0.269 131 G HA3 0.536 4.492 3.960 -0.007 0.000 0.269 131 G C -0.608 174.241 174.900 -0.085 0.000 1.209 131 G CA -0.531 44.505 45.100 -0.108 0.000 0.835 131 G HN 0.424 nan 8.290 nan 0.000 0.534 132 L N 1.818 123.013 121.223 -0.047 0.000 2.282 132 L HA 0.790 5.126 4.340 -0.007 0.000 0.288 132 L C 0.729 177.576 176.870 -0.039 0.000 1.033 132 L CA -0.282 54.549 54.840 -0.016 0.000 0.807 132 L CB 1.485 43.597 42.059 0.088 0.000 1.209 132 L HN 0.843 nan 8.230 nan 0.000 0.423 136 T N 0.995 115.458 114.554 -0.153 0.000 2.777 136 T HA -0.101 4.245 4.350 -0.007 0.000 0.266 136 T C 1.872 176.498 174.700 -0.125 0.000 1.040 136 T CA 1.609 63.637 62.100 -0.121 0.000 1.141 136 T CB -0.479 68.323 68.868 -0.110 0.000 0.868 136 T HN 0.159 nan 8.240 nan 0.000 0.444 137 L N 1.064 122.196 121.223 -0.152 0.000 2.017 137 L HA 0.120 4.456 4.340 -0.007 0.000 0.208 137 L C 2.546 179.323 176.870 -0.156 0.000 1.073 137 L CA 1.807 56.564 54.840 -0.137 0.000 0.745 137 L CB -0.843 41.129 42.059 -0.145 0.000 0.894 137 L HN 0.067 nan 8.230 nan 0.000 0.432 138 K N -0.718 119.576 120.400 -0.176 0.000 2.097 138 K HA -0.162 4.154 4.320 -0.007 0.000 0.206 138 K C 2.358 178.847 176.600 -0.185 0.000 1.049 138 K CA 1.469 57.642 56.287 -0.189 0.000 0.933 138 K CB -0.390 32.038 32.500 -0.119 0.000 0.717 138 K HN 0.491 nan 8.250 nan 0.000 0.442 139 S N 0.583 116.206 115.700 -0.129 0.000 2.356 139 S HA -0.124 4.342 4.470 -0.007 0.000 0.223 139 S C 1.909 176.440 174.600 -0.115 0.000 1.032 139 S CA 0.963 59.106 58.200 -0.094 0.000 1.005 139 S CB -0.018 63.139 63.200 -0.072 0.000 0.867 139 S HN 0.261 nan 8.310 nan 0.000 0.449 140 R N 0.695 121.123 120.500 -0.121 0.000 2.092 140 R HA 0.096 4.432 4.340 -0.007 0.000 0.231 140 R C 2.361 178.502 176.300 -0.265 0.000 1.119 140 R CA 1.266 57.295 56.100 -0.118 0.000 0.970 140 R CB -1.131 29.159 30.300 -0.015 0.000 0.864 140 R HN 0.532 nan 8.270 nan 0.000 0.440 141 M N 0.092 119.438 119.600 -0.423 0.000 2.086 141 M HA -0.067 4.409 4.480 -0.007 0.000 0.261 141 M C 1.505 177.514 176.300 -0.485 0.000 1.067 141 M CA 1.584 56.416 55.300 -0.781 0.000 1.116 141 M CB -0.633 31.342 32.600 -1.041 0.000 1.348 141 M HN 0.139 nan 8.290 nan 0.000 0.407 145 Y N 5.493 125.931 120.300 0.230 0.000 2.865 145 Y HA 0.323 4.867 4.550 -0.009 0.000 0.338 145 Y C 1.559 177.551 175.900 0.153 0.000 1.269 145 Y CA 2.001 60.200 58.100 0.165 0.000 1.585 145 Y CB 0.367 38.985 38.460 0.263 0.000 1.224 145 Y HN 0.477 nan 8.280 nan 0.000 0.554 146 G N 4.063 112.541 108.800 -0.537 0.000 2.180 146 G HA2 -0.295 3.661 3.960 -0.007 0.000 0.263 146 G HA3 -0.295 3.661 3.960 -0.007 0.000 0.263 146 G C 0.231 175.212 174.900 0.136 0.000 0.989 146 G CA 0.282 45.231 45.100 -0.252 0.000 0.692 146 G HN 0.498 nan 8.290 nan 0.000 0.526 147 K N 0.546 121.027 120.400 0.136 0.000 2.118 147 K HA 0.299 4.615 4.320 -0.007 0.000 0.264 147 K C -0.034 176.478 176.600 -0.147 0.000 1.000 147 K CA -0.832 55.541 56.287 0.143 0.000 0.929 147 K CB 0.842 33.498 32.500 0.260 0.000 1.021 147 K HN 0.174 nan 8.250 nan 0.000 0.463 148 D N 1.404 121.739 120.400 -0.109 0.000 2.426 148 D HA -0.002 4.634 4.640 -0.007 0.000 0.261 148 D C 0.694 176.546 176.300 -0.746 0.000 1.245 148 D CA 0.190 53.980 54.000 -0.350 0.000 0.917 148 D CB 0.675 41.420 40.800 -0.093 0.000 1.123 148 D HN 0.504 nan 8.370 nan 0.000 0.508 149 A N 3.102 125.272 122.820 -1.083 0.000 2.168 149 A HA -0.106 4.210 4.320 -0.007 0.000 0.215 149 A C 1.969 179.172 177.584 -0.634 0.000 1.152 149 A CA 1.444 52.643 52.037 -1.397 0.000 0.716 149 A CB -0.566 17.855 19.000 -0.965 0.000 0.794 149 A HN 0.661 nan 8.150 nan 0.000 0.465 150 T N -2.456 111.857 114.554 -0.402 0.000 3.163 150 T HA -0.021 4.324 4.350 -0.007 0.000 0.260 150 T C 0.386 175.024 174.700 -0.103 0.000 1.156 150 T CA 0.682 62.663 62.100 -0.197 0.000 1.072 150 T CB -0.536 68.244 68.868 -0.148 0.000 0.937 150 T HN 0.360 nan 8.240 nan 0.000 0.528 151 D N 1.289 121.631 120.400 -0.098 0.000 2.393 151 D HA 0.146 4.782 4.640 -0.007 0.000 0.232 151 D C 1.179 177.538 176.300 0.099 0.000 1.192 151 D CA -0.295 53.714 54.000 0.015 0.000 0.882 151 D CB 0.903 41.729 40.800 0.044 0.000 1.038 151 D HN 0.349 nan 8.370 nan 0.000 0.499 152 Q N 3.077 122.921 119.800 0.075 0.000 2.083 152 Q HA -0.206 4.129 4.340 -0.007 0.000 0.198 152 Q C 1.147 177.206 176.000 0.098 0.000 0.969 152 Q CA 1.132 56.994 55.803 0.098 0.000 0.838 152 Q CB 0.267 29.045 28.738 0.068 0.000 0.900 152 Q HN 0.254 nan 8.270 nan 0.000 0.436 153 K N 0.380 120.824 120.400 0.073 0.000 2.001 153 K HA -0.234 4.081 4.320 -0.007 0.000 0.214 153 K C 1.964 178.603 176.600 0.066 0.000 1.050 153 K CA 2.110 58.433 56.287 0.060 0.000 0.934 153 K CB -0.336 32.192 32.500 0.046 0.000 0.718 153 K HN 0.184 nan 8.250 nan 0.000 0.443 154 Q N -1.266 118.585 119.800 0.085 0.000 2.389 154 Q HA 0.068 4.404 4.340 -0.007 0.000 0.198 154 Q C 2.088 178.150 176.000 0.102 0.000 0.967 154 Q CA 0.354 56.206 55.803 0.081 0.000 0.863 154 Q CB -0.573 28.213 28.738 0.079 0.000 0.987 154 Q HN 0.289 nan 8.270 nan 0.000 0.557 155 Y N 1.489 121.805 120.300 0.027 0.000 2.014 155 Y HA -0.339 4.207 4.550 -0.007 0.000 0.272 155 Y C 2.130 178.063 175.900 0.056 0.000 1.164 155 Y CA 2.675 60.793 58.100 0.030 0.000 1.114 155 Y CB -0.197 38.265 38.460 0.003 0.000 0.961 155 Y HN 0.258 nan 8.280 nan 0.000 0.489 156 Q N -0.380 119.579 119.800 0.265 0.000 2.135 156 Q HA -0.261 4.074 4.340 -0.007 0.000 0.204 156 Q C 2.208 178.277 176.000 0.114 0.000 0.981 156 Q CA 1.886 57.814 55.803 0.208 0.000 0.856 156 Q CB -0.223 28.663 28.738 0.246 0.000 0.902 156 Q HN 0.278 nan 8.270 nan 0.000 0.425 157 K N 1.174 121.616 120.400 0.070 0.000 2.001 157 K HA -0.110 4.206 4.320 -0.007 0.000 0.208 157 K C 1.379 177.978 176.600 -0.003 0.000 1.048 157 K CA 1.781 58.090 56.287 0.036 0.000 0.932 157 K CB -0.158 32.358 32.500 0.027 0.000 0.715 157 K HN 0.202 nan 8.250 nan 0.000 0.437 158 N N 0.089 118.761 118.700 -0.045 0.000 2.149 158 N HA -0.183 4.553 4.740 -0.007 0.000 0.188 158 N C 1.699 177.152 175.510 -0.095 0.000 1.019 158 N CA 1.215 54.217 53.050 -0.081 0.000 0.857 158 N CB -0.074 38.346 38.487 -0.112 0.000 0.997 158 N HN 0.373 nan 8.380 nan 0.000 0.426 159 E N 0.944 121.032 120.200 -0.187 0.000 2.072 159 E HA -0.145 4.200 4.350 -0.007 0.000 0.191 159 E C 1.971 178.658 176.600 0.145 0.000 0.985 159 E CA 0.899 57.245 56.400 -0.090 0.000 0.801 159 E CB -0.017 29.544 29.700 -0.233 0.000 0.750 159 E HN 0.374 nan 8.360 nan 0.000 0.452 160 A N 1.170 124.082 122.820 0.154 0.000 1.933 160 A HA -0.221 4.094 4.320 -0.007 0.000 0.218 160 A C 1.904 179.527 177.584 0.065 0.000 1.175 160 A CA 1.649 53.786 52.037 0.166 0.000 0.628 160 A CB -0.468 18.560 19.000 0.045 0.000 0.814 160 A HN 0.335 nan 8.150 nan 0.000 0.444 161 E N -1.330 118.887 120.200 0.029 0.000 2.072 161 E HA -0.158 4.187 4.350 -0.007 0.000 0.191 161 E C 1.770 178.362 176.600 -0.014 0.000 0.985 161 E CA 1.239 57.635 56.400 -0.007 0.000 0.801 161 E CB -0.304 29.384 29.700 -0.020 0.000 0.750 161 E HN 0.711 nan 8.360 nan 0.000 0.452 162 F N 1.788 121.655 119.950 -0.139 0.000 2.095 162 F HA -0.207 4.316 4.527 -0.006 0.000 0.298 162 F C 1.870 177.569 175.800 -0.168 0.000 1.104 162 F CA 1.411 59.279 58.000 -0.220 0.000 1.232 162 F CB -0.284 38.512 39.000 -0.339 0.000 0.987 162 F HN -0.098 nan 8.300 nan 0.000 0.475 163 L N -0.208 120.847 121.223 -0.279 0.000 2.046 163 L HA -0.230 4.106 4.340 -0.007 0.000 0.208 163 L C 2.604 179.375 176.870 -0.166 0.000 1.077 163 L CA 1.194 55.871 54.840 -0.271 0.000 0.747 163 L CB -0.831 41.319 42.059 0.151 0.000 0.896 163 L HN 0.242 nan 8.230 nan 0.000 0.432 164 L N -0.412 120.776 121.223 -0.058 0.000 2.042 164 L HA -0.251 4.085 4.340 -0.007 0.000 0.210 164 L C 2.474 179.323 176.870 -0.036 0.000 1.076 164 L CA 1.490 56.338 54.840 0.015 0.000 0.749 164 L CB -0.344 41.722 42.059 0.010 0.000 0.893 164 L HN 0.231 nan 8.230 nan 0.000 0.432 165 I N -0.609 119.886 120.570 -0.126 0.000 2.233 165 I HA -0.229 3.937 4.170 -0.007 0.000 0.243 165 I C 2.774 178.795 176.117 -0.160 0.000 1.093 165 I CA 1.047 62.270 61.300 -0.129 0.000 1.380 165 I CB -0.457 37.456 38.000 -0.145 0.000 1.067 165 I HN 0.171 nan 8.210 nan 0.000 0.413 166 A N 0.237 122.848 122.820 -0.348 0.000 1.877 166 A HA -0.183 4.133 4.320 -0.007 0.000 0.216 166 A C 2.512 180.012 177.584 -0.139 0.000 1.186 166 A CA 1.839 53.667 52.037 -0.349 0.000 0.620 166 A CB -1.103 17.416 19.000 -0.802 0.000 0.822 166 A HN 0.263 nan 8.150 nan 0.000 0.443 167 V N -0.031 119.811 119.914 -0.120 0.000 2.407 167 V HA -0.293 3.822 4.120 -0.007 0.000 0.248 167 V C 2.430 178.559 176.094 0.058 0.000 1.055 167 V CA 2.636 64.923 62.300 -0.023 0.000 1.049 167 V CB -0.576 31.216 31.823 -0.052 0.000 0.662 167 V HN 0.724 nan 8.190 nan 0.000 0.455 168 Q N -1.215 118.642 119.800 0.095 0.000 2.137 168 Q HA -0.075 4.261 4.340 -0.007 0.000 0.198 168 Q C 2.195 178.287 176.000 0.153 0.000 0.960 168 Q CA 1.624 57.513 55.803 0.144 0.000 0.847 168 Q CB -0.126 28.687 28.738 0.125 0.000 0.915 168 Q HN 0.568 nan 8.270 nan 0.000 0.448 169 M N -0.475 119.207 119.600 0.137 0.000 2.319 169 M HA -0.096 4.380 4.480 -0.007 0.000 0.265 169 M C 1.738 178.226 176.300 0.314 0.000 1.068 169 M CA 0.821 56.265 55.300 0.241 0.000 1.118 169 M CB 0.332 33.021 32.600 0.148 0.000 1.395 169 M HN 0.054 nan 8.290 nan 0.000 0.435 170 V N -1.205 118.834 119.914 0.209 0.000 2.502 170 V HA -0.076 4.040 4.120 -0.007 0.000 0.234 170 V C 2.120 178.251 176.094 0.062 0.000 1.072 170 V CA 1.586 64.022 62.300 0.227 0.000 1.094 170 V CB -0.470 31.498 31.823 0.242 0.000 0.761 170 V HN 0.291 nan 8.190 nan 0.000 0.489 171 T N -0.153 114.415 114.554 0.023 0.000 2.770 171 T HA -0.102 4.243 4.350 -0.007 0.000 0.263 171 T C 1.863 176.487 174.700 -0.127 0.000 1.039 171 T CA 1.264 63.318 62.100 -0.076 0.000 1.142 171 T CB -0.179 68.644 68.868 -0.075 0.000 0.868 171 T HN 0.381 nan 8.240 nan 0.000 0.435 172 E N 1.546 121.747 120.200 0.000 0.000 2.106 172 E HA -0.005 4.341 4.350 -0.007 0.000 0.192 172 E C 2.447 179.119 176.600 0.121 0.000 0.984 172 E CA 1.033 57.494 56.400 0.101 0.000 0.806 172 E CB -0.458 29.393 29.700 0.253 0.000 0.750 172 E HN 0.493 nan 8.360 nan 0.000 0.458 173 A N 0.979 123.857 122.820 0.097 0.000 2.015 173 A HA -0.077 4.239 4.320 -0.007 0.000 0.219 173 A C 2.443 179.979 177.584 -0.080 0.000 1.163 173 A CA 1.331 53.409 52.037 0.069 0.000 0.646 173 A CB -0.269 18.805 19.000 0.124 0.000 0.806 173 A HN 0.130 nan 8.150 nan 0.000 0.448 174 S N -0.517 115.088 115.700 -0.159 0.000 2.387 174 S HA -0.089 4.377 4.470 -0.007 0.000 0.226 174 S C 2.088 176.529 174.600 -0.264 0.000 1.026 174 S CA 1.189 59.249 58.200 -0.232 0.000 0.972 174 S CB -0.204 62.846 63.200 -0.249 0.000 0.814 174 S HN 0.635 nan 8.310 nan 0.000 0.477 175 R N -0.448 119.796 120.500 -0.427 0.000 2.073 175 R HA 0.103 4.439 4.340 -0.007 0.000 0.229 175 R C -0.038 175.825 176.300 -0.727 0.000 1.120 175 R CA 0.864 56.507 56.100 -0.762 0.000 0.967 175 R CB -0.054 29.311 30.300 -1.558 0.000 0.862 175 R HN 0.292 nan 8.270 nan 0.000 0.436 179 I N 1.696 122.349 120.570 0.139 0.000 2.252 179 I HA -0.186 3.980 4.170 -0.007 0.000 0.245 179 I C 2.307 178.418 176.117 -0.011 0.000 1.102 179 I CA 2.017 63.349 61.300 0.054 0.000 1.385 179 I CB -0.273 37.885 38.000 0.264 0.000 1.064 179 I HN 0.451 nan 8.210 nan 0.000 0.414 180 E N 1.388 121.612 120.200 0.039 0.000 2.070 180 E HA -0.199 4.147 4.350 -0.007 0.000 0.197 180 E C 0.861 177.461 176.600 0.001 0.000 1.004 180 E CA 1.023 57.444 56.400 0.034 0.000 0.805 180 E CB 0.106 29.761 29.700 -0.075 0.000 0.744 180 E HN 0.408 nan 8.360 nan 0.000 0.451 186 K N -0.624 119.820 120.400 0.075 0.000 2.592 186 K HA 0.356 4.671 4.320 -0.007 0.000 0.203 186 K C 0.592 177.252 176.600 0.101 0.000 1.070 186 K CA -0.450 55.888 56.287 0.084 0.000 1.062 186 K CB -0.199 32.359 32.500 0.096 0.000 0.814 186 K HN 0.329 nan 8.250 nan 0.000 0.502 187 F N 2.678 122.618 119.950 -0.016 0.000 2.063 187 F HA -0.273 4.249 4.527 -0.007 0.000 0.298 187 F C 1.212 176.994 175.800 -0.031 0.000 1.105 187 F CA 2.028 60.008 58.000 -0.033 0.000 1.215 187 F CB 0.348 39.338 39.000 -0.016 0.000 0.972 187 F HN 0.089 nan 8.300 nan 0.000 0.483 188 D N -0.385 120.055 120.400 0.067 0.000 2.349 188 D HA 0.013 4.649 4.640 -0.007 0.000 0.214 188 D C -0.236 176.042 176.300 -0.037 0.000 1.063 188 D CA 0.172 54.156 54.000 -0.026 0.000 0.847 188 D CB -0.253 40.589 40.800 0.070 0.000 0.933 188 D HN 0.333 nan 8.370 nan 0.000 0.513 189 D N 0.661 121.046 120.400 -0.025 0.000 2.350 189 D HA 0.143 4.779 4.640 -0.007 0.000 0.249 189 D C 1.211 177.482 176.300 -0.048 0.000 1.119 189 D CA -0.094 53.893 54.000 -0.021 0.000 0.886 189 D CB 1.992 42.793 40.800 0.001 0.000 1.195 189 D HN -0.052 nan 8.370 nan 0.000 0.437 190 A N 3.668 126.463 122.820 -0.041 0.000 1.986 190 A HA -0.275 4.041 4.320 -0.007 0.000 0.220 190 A C 1.887 179.440 177.584 -0.051 0.000 1.171 190 A CA 1.644 53.651 52.037 -0.050 0.000 0.640 190 A CB -0.355 18.623 19.000 -0.036 0.000 0.811 190 A HN 0.569 nan 8.150 nan 0.000 0.451 191 N N -1.006 117.671 118.700 -0.039 0.000 2.300 191 N HA 0.197 4.932 4.740 -0.007 0.000 0.179 191 N C 1.039 176.523 175.510 -0.043 0.000 1.016 191 N CA 1.533 54.560 53.050 -0.039 0.000 0.876 191 N CB -0.222 38.249 38.487 -0.026 0.000 0.979 191 N HN 0.803 nan 8.380 nan 0.000 0.432 192 G N -0.605 108.176 108.800 -0.032 0.000 2.697 192 G HA2 -0.323 3.633 3.960 -0.007 0.000 0.240 192 G HA3 -0.323 3.633 3.960 -0.007 0.000 0.240 192 G C -0.786 174.144 174.900 0.050 0.000 1.346 192 G CA 0.146 45.237 45.100 -0.015 0.000 0.887 192 G HN 0.452 nan 8.290 nan 0.000 0.569 193 Y N 1.772 122.040 120.300 -0.054 0.000 2.353 193 Y HA 0.634 5.180 4.550 -0.007 0.000 0.340 193 Y C 0.570 176.443 175.900 -0.045 0.000 0.972 193 Y CA -0.621 57.453 58.100 -0.043 0.000 1.157 193 Y CB 0.776 39.215 38.460 -0.035 0.000 1.157 193 Y HN 0.587 nan 8.280 nan 0.000 0.495 194 Q N 8.803 128.268 119.800 -0.558 0.000 2.294 194 Q HA 0.260 4.596 4.340 -0.007 0.000 0.257 194 Q C -2.305 173.119 176.000 -0.961 0.000 0.955 194 Q CA -2.234 53.241 55.803 -0.548 0.000 0.936 194 Q CB 0.837 29.398 28.738 -0.294 0.000 1.188 194 Q HN 0.531 nan 8.270 nan 0.000 0.420 195 P HA -0.146 nan 4.420 nan 0.000 0.260 195 P C -0.967 176.156 177.300 -0.295 0.000 1.185 195 P CA 0.161 62.931 63.100 -0.550 0.000 0.763 195 P CB 0.394 31.949 31.700 -0.241 0.000 0.776 196 D N 4.644 124.979 120.400 -0.107 0.000 2.411 196 D HA 0.351 4.987 4.640 -0.007 0.000 0.251 196 D C -2.404 173.895 176.300 -0.002 0.000 1.201 196 D CA -2.057 51.941 54.000 -0.004 0.000 0.996 196 D CB -1.085 39.789 40.800 0.124 0.000 1.101 196 D HN 0.143 nan 8.370 nan 0.000 0.504 200 I N 1.633 122.167 120.570 -0.059 0.000 2.226 200 I HA -0.151 4.014 4.170 -0.007 0.000 0.245 200 I C 2.448 178.522 176.117 -0.072 0.000 1.100 200 I CA 2.211 63.453 61.300 -0.095 0.000 1.374 200 I CB -1.452 36.490 38.000 -0.097 0.000 1.057 200 I HN 0.337 nan 8.210 nan 0.000 0.413 201 S N 1.047 116.717 115.700 -0.049 0.000 2.359 201 S HA -0.134 4.332 4.470 -0.007 0.000 0.224 201 S C 2.128 176.702 174.600 -0.042 0.000 1.035 201 S CA 1.194 59.389 58.200 -0.008 0.000 1.018 201 S CB -0.369 62.872 63.200 0.069 0.000 0.876 201 S HN 0.352 nan 8.310 nan 0.000 0.448 202 L N 1.220 122.337 121.223 -0.177 0.000 2.017 202 L HA -0.148 4.187 4.340 -0.007 0.000 0.208 202 L C 2.571 179.233 176.870 -0.347 0.000 1.073 202 L CA 1.358 55.907 54.840 -0.485 0.000 0.745 202 L CB -0.630 40.746 42.059 -1.138 0.000 0.894 202 L HN 0.344 nan 8.230 nan 0.000 0.432 203 E N 0.269 120.354 120.200 -0.191 0.000 2.118 203 E HA -0.250 4.096 4.350 -0.007 0.000 0.195 203 E C 1.922 178.664 176.600 0.236 0.000 0.992 203 E CA 1.268 57.755 56.400 0.145 0.000 0.804 203 E CB -0.018 29.745 29.700 0.105 0.000 0.741 203 E HN 0.444 nan 8.360 nan 0.000 0.458 204 K N 0.079 120.562 120.400 0.137 0.000 2.426 204 K HA 0.085 4.401 4.320 -0.007 0.000 0.193 204 K C 0.578 177.281 176.600 0.172 0.000 1.028 204 K CA 0.237 56.616 56.287 0.153 0.000 1.047 204 K CB 0.390 32.941 32.500 0.084 0.000 0.821 204 K HN 0.012 nan 8.250 nan 0.000 0.513 205 N N -0.390 118.433 118.700 0.205 0.000 2.536 205 N HA -0.013 4.722 4.740 -0.007 0.000 0.286 205 N C -0.136 175.586 175.510 0.352 0.000 1.577 205 N CA -0.089 53.083 53.050 0.204 0.000 0.883 205 N CB 0.404 38.946 38.487 0.092 0.000 1.390 205 N HN 0.181 nan 8.380 nan 0.000 0.491 206 W N 2.185 123.660 121.300 0.290 0.000 2.333 206 W HA -0.155 4.501 4.660 -0.007 0.000 0.316 206 W C 1.771 178.393 176.519 0.172 0.000 1.215 206 W CA 1.669 59.226 57.345 0.354 0.000 1.278 206 W CB -0.382 29.258 29.460 0.300 0.000 1.154 206 W HN 0.148 nan 8.180 nan 0.000 0.486 207 D N -0.646 119.788 120.400 0.056 0.000 2.097 207 D HA -0.187 4.448 4.640 -0.007 0.000 0.197 207 D C 2.463 178.712 176.300 -0.085 0.000 0.984 207 D CA 2.584 56.478 54.000 -0.178 0.000 0.826 207 D CB -0.347 40.387 40.800 -0.110 0.000 0.973 207 D HN 0.151 nan 8.370 nan 0.000 0.460 208 S N -0.647 115.054 115.700 0.002 0.000 2.368 208 S HA -0.150 4.316 4.470 -0.007 0.000 0.225 208 S C 2.210 176.794 174.600 -0.026 0.000 1.030 208 S CA 1.297 59.489 58.200 -0.013 0.000 0.999 208 S CB -0.810 62.393 63.200 0.004 0.000 0.844 208 S HN 0.150 nan 8.310 nan 0.000 0.459 209 V N 1.937 121.859 119.914 0.014 0.000 2.358 209 V HA -0.060 4.056 4.120 -0.007 0.000 0.246 209 V C 1.849 177.935 176.094 -0.013 0.000 1.047 209 V CA 1.305 63.606 62.300 0.002 0.000 1.035 209 V CB -1.105 30.773 31.823 0.092 0.000 0.658 209 V HN 0.463 nan 8.190 nan 0.000 0.452 213 I N 2.310 122.839 120.570 -0.070 0.000 2.202 213 I HA -0.017 4.149 4.170 -0.007 0.000 0.242 213 I C 2.979 179.099 176.117 0.005 0.000 1.091 213 I CA 2.198 63.446 61.300 -0.086 0.000 1.368 213 I CB -0.350 37.615 38.000 -0.058 0.000 1.058 213 I HN 0.491 nan 8.210 nan 0.000 0.410 214 A N 0.621 123.453 122.820 0.020 0.000 1.940 214 A HA -0.231 4.085 4.320 -0.007 0.000 0.219 214 A C 2.246 179.858 177.584 0.047 0.000 1.176 214 A CA 1.635 53.697 52.037 0.041 0.000 0.631 214 A CB -0.456 18.527 19.000 -0.028 0.000 0.814 214 A HN 0.344 nan 8.150 nan 0.000 0.446 215 K N -0.406 120.003 120.400 0.015 0.000 2.365 215 K HA 0.082 4.398 4.320 -0.007 0.000 0.199 215 K C -0.116 176.505 176.600 0.035 0.000 1.045 215 K CA 0.136 56.428 56.287 0.009 0.000 0.962 215 K CB -0.058 32.432 32.500 -0.016 0.000 0.759 215 K HN 0.293 nan 8.250 nan 0.000 0.469 216 V N 1.466 121.420 119.914 0.067 0.000 2.446 216 V HA 0.008 4.124 4.120 -0.007 0.000 0.276 216 V C 1.404 177.606 176.094 0.179 0.000 1.030 216 V CA 0.314 62.662 62.300 0.080 0.000 1.033 216 V CB 1.032 32.831 31.823 -0.040 0.000 0.993 216 V HN 0.372 nan 8.190 nan 0.000 0.477 217 G N 3.500 112.355 108.800 0.091 0.000 2.777 217 G HA2 -0.008 3.948 3.960 -0.007 0.000 0.211 217 G HA3 -0.008 3.948 3.960 -0.007 0.000 0.211 217 G C 0.687 175.631 174.900 0.073 0.000 1.149 217 G CA 0.052 45.189 45.100 0.062 0.000 0.785 217 G HN 0.610 nan 8.290 nan 0.000 0.536 218 T N 1.646 116.261 114.554 0.101 0.000 2.851 218 T HA 0.422 4.767 4.350 -0.007 0.000 0.298 218 T C 0.676 175.464 174.700 0.147 0.000 0.977 218 T CA -0.160 61.991 62.100 0.085 0.000 1.126 218 T CB 1.400 70.299 68.868 0.052 0.000 0.916 218 T HN 0.301 nan 8.240 nan 0.000 0.529 219 S N 2.334 118.085 115.700 0.085 0.000 2.672 219 S HA 0.803 5.269 4.470 -0.007 0.000 0.276 219 S C 0.811 175.460 174.600 0.081 0.000 1.207 219 S CA -0.081 58.170 58.200 0.086 0.000 1.002 219 S CB 0.976 64.191 63.200 0.025 0.000 0.998 219 S HN 1.408 nan 8.310 nan 0.000 0.542 220 G N 1.121 109.974 108.800 0.088 0.000 2.593 220 G HA2 -0.149 3.807 3.960 -0.007 0.000 0.237 220 G HA3 -0.149 3.807 3.960 -0.007 0.000 0.237 220 G C -0.822 174.110 174.900 0.054 0.000 1.312 220 G CA 0.162 45.297 45.100 0.059 0.000 0.896 220 G HN 1.024 nan 8.290 nan 0.000 0.574 221 D N 0.512 120.930 120.400 0.030 0.000 2.255 221 D HA 0.653 5.288 4.640 -0.007 0.000 0.249 221 D C 0.593 176.896 176.300 0.006 0.000 1.078 221 D CA 0.881 54.890 54.000 0.015 0.000 0.896 221 D CB 1.231 42.041 40.800 0.016 0.000 1.194 221 D HN 1.284 nan 8.370 nan 0.000 0.429 222 S N 0.461 116.154 115.700 -0.011 0.000 2.611 222 S HA 0.442 4.908 4.470 -0.007 0.000 0.268 222 S C -0.934 173.649 174.600 -0.027 0.000 1.156 222 S CA -0.991 57.199 58.200 -0.017 0.000 0.817 222 S CB 1.117 64.305 63.200 -0.020 0.000 1.122 222 S HN 0.216 nan 8.310 nan 0.000 0.466 223 T N 1.764 116.303 114.554 -0.025 0.000 2.743 223 T HA 0.558 4.904 4.350 -0.007 0.000 0.293 223 T C -0.481 174.187 174.700 -0.052 0.000 0.945 223 T CA -0.317 61.766 62.100 -0.029 0.000 1.030 223 T CB 0.673 69.530 68.868 -0.019 0.000 0.912 223 T HN 0.595 nan 8.240 nan 0.000 0.483 224 V N 3.771 123.642 119.914 -0.071 0.000 2.398 224 V HA 0.364 4.480 4.120 -0.007 0.000 0.286 224 V C 0.766 176.790 176.094 -0.117 0.000 1.026 224 V CA -0.824 61.417 62.300 -0.099 0.000 0.868 224 V CB 1.610 33.359 31.823 -0.123 0.000 0.982 224 V HN 0.917 nan 8.190 nan 0.000 0.443 225 T N 6.926 121.415 114.554 -0.107 0.000 2.737 225 T HA 0.505 4.851 4.350 -0.007 0.000 0.296 225 T C -0.105 174.500 174.700 -0.158 0.000 0.922 225 T CA -0.256 61.772 62.100 -0.120 0.000 1.079 225 T CB -0.318 68.500 68.868 -0.084 0.000 0.892 225 T HN 0.417 nan 8.240 nan 0.000 0.514 226 L N 6.289 127.374 121.223 -0.230 0.000 2.475 226 L HA 0.410 4.746 4.340 -0.007 0.000 0.253 226 L C -1.689 175.064 176.870 -0.196 0.000 1.198 226 L CA -2.276 52.395 54.840 -0.282 0.000 0.814 226 L CB 0.041 41.790 42.059 -0.517 0.000 1.134 226 L HN 0.472 nan 8.230 nan 0.000 0.478 227 P HA 0.069 nan 4.420 nan 0.000 0.271 227 P C -0.291 176.948 177.300 -0.102 0.000 1.244 227 P CA -0.260 62.776 63.100 -0.107 0.000 0.793 227 P CB 0.394 32.046 31.700 -0.079 0.000 0.984 228 G N -0.015 108.747 108.800 -0.063 0.000 2.569 228 G HA2 0.264 4.220 3.960 -0.007 0.000 0.249 228 G HA3 0.264 4.220 3.960 -0.007 0.000 0.249 228 G C -0.052 174.828 174.900 -0.034 0.000 1.216 228 G CA -0.025 45.046 45.100 -0.048 0.000 0.845 228 G HN 0.608 nan 8.290 nan 0.000 0.568 229 D N -1.901 118.487 120.400 -0.020 0.000 3.041 229 D HA -0.163 4.472 4.640 -0.007 0.000 0.220 229 D C 0.771 177.078 176.300 0.011 0.000 1.157 229 D CA 0.740 54.739 54.000 -0.002 0.000 0.876 229 D CB -1.276 39.525 40.800 0.001 0.000 1.107 229 D HN 0.311 nan 8.370 nan 0.000 0.422 233 E N -0.104 119.989 120.200 -0.180 0.000 2.333 233 E HA -0.154 4.192 4.350 -0.007 0.000 0.198 233 E C -0.046 176.539 176.600 -0.026 0.000 1.007 233 E CA 0.858 57.231 56.400 -0.045 0.000 0.845 233 E CB -0.481 29.240 29.700 0.036 0.000 0.766 233 E HN 0.409 nan 8.360 nan 0.000 0.507 234 N N 1.352 120.026 118.700 -0.044 0.000 2.238 234 N HA 0.018 4.754 4.740 -0.007 0.000 0.222 234 N C -0.057 175.440 175.510 -0.021 0.000 1.133 234 N CA 0.047 53.081 53.050 -0.026 0.000 0.854 234 N CB 0.075 38.547 38.487 -0.025 0.000 1.041 234 N HN 0.319 nan 8.380 nan 0.000 0.510 235 N N 0.368 119.054 118.700 -0.024 0.000 2.782 235 N HA -0.190 4.546 4.740 -0.007 0.000 0.251 235 N C -0.902 174.607 175.510 -0.001 0.000 1.101 235 N CA 0.725 53.767 53.050 -0.013 0.000 0.764 235 N CB -0.428 38.051 38.487 -0.013 0.000 1.122 235 N HN 0.263 nan 8.380 nan 0.000 0.561 236 K N 0.938 121.339 120.400 0.001 0.000 2.095 236 K HA 0.457 4.773 4.320 -0.007 0.000 0.252 236 K C -2.262 174.368 176.600 0.050 0.000 0.977 236 K CA -1.404 54.893 56.287 0.017 0.000 0.900 236 K CB 0.655 33.161 32.500 0.011 0.000 1.060 236 K HN 0.011 nan 8.250 nan 0.000 0.449 237 P HA -0.084 nan 4.420 nan 0.000 0.268 237 P C -1.146 176.259 177.300 0.175 0.000 1.204 237 P CA -0.030 63.125 63.100 0.092 0.000 0.768 237 P CB 0.349 32.082 31.700 0.055 0.000 0.842 238 W N 4.817 126.092 121.300 -0.042 0.000 2.363 238 W HA 0.321 4.977 4.660 -0.007 0.000 0.314 238 W C 0.492 176.986 176.519 -0.042 0.000 0.994 238 W CA -0.595 56.720 57.345 -0.050 0.000 1.449 238 W CB 0.526 29.942 29.460 -0.075 0.000 1.248 238 W HN 0.389 nan 8.180 nan 0.000 0.409 239 T N -0.315 114.222 114.554 -0.027 0.000 2.990 239 T HA 0.239 4.584 4.350 -0.007 0.000 0.249 239 T C 0.638 175.208 174.700 -0.216 0.000 1.039 239 T CA 1.006 63.021 62.100 -0.141 0.000 1.036 239 T CB 0.267 69.107 68.868 -0.048 0.000 0.994 239 T HN 0.293 nan 8.240 nan 0.000 0.489 240 T N -0.805 113.637 114.554 -0.186 0.000 2.864 240 T HA 0.815 5.161 4.350 -0.007 0.000 0.299 240 T C -1.363 173.281 174.700 -0.093 0.000 1.166 240 T CA -0.504 61.501 62.100 -0.157 0.000 1.007 240 T CB 1.922 70.757 68.868 -0.055 0.000 1.219 240 T HN 0.722 nan 8.240 nan 0.000 0.506 241 A N 1.341 124.122 122.820 -0.065 0.000 2.589 241 A HA 0.816 5.132 4.320 -0.007 0.000 0.296 241 A C 0.073 177.673 177.584 0.026 0.000 1.062 241 A CA -0.571 51.511 52.037 0.075 0.000 0.686 241 A CB 1.085 20.166 19.000 0.134 0.000 1.282 241 A HN 1.598 nan 8.150 nan 0.000 0.404 242 T N -0.539 114.050 114.554 0.057 0.000 2.899 242 T HA 0.381 4.727 4.350 -0.007 0.000 0.295 242 T C 1.158 175.863 174.700 0.008 0.000 1.033 242 T CA 0.218 62.331 62.100 0.021 0.000 1.084 242 T CB 0.634 69.520 68.868 0.030 0.000 0.979 242 T HN 0.748 nan 8.240 nan 0.000 0.532 243 M N 2.013 121.595 119.600 -0.031 0.000 2.149 243 M HA -0.077 4.399 4.480 -0.007 0.000 0.261 243 M C 1.940 178.238 176.300 -0.005 0.000 1.064 243 M CA 1.770 57.035 55.300 -0.060 0.000 1.102 243 M CB -1.223 31.307 32.600 -0.117 0.000 1.369 243 M HN 0.796 nan 8.290 nan 0.000 0.408 244 N N -0.374 118.335 118.700 0.015 0.000 2.120 244 N HA -0.171 4.564 4.740 -0.007 0.000 0.188 244 N C 1.072 176.612 175.510 0.050 0.000 1.024 244 N CA 1.393 54.463 53.050 0.033 0.000 0.852 244 N CB -0.166 38.340 38.487 0.030 0.000 1.003 244 N HN 0.380 nan 8.380 nan 0.000 0.424 245 D N 0.988 121.425 120.400 0.062 0.000 2.117 245 D HA -0.068 4.568 4.640 -0.007 0.000 0.197 245 D C 2.044 178.415 176.300 0.119 0.000 0.987 245 D CA 0.612 54.667 54.000 0.091 0.000 0.829 245 D CB -0.214 40.654 40.800 0.113 0.000 0.961 245 D HN 0.202 nan 8.370 nan 0.000 0.460 246 L N 0.386 121.676 121.223 0.110 0.000 2.046 246 L HA -0.146 4.189 4.340 -0.007 0.000 0.208 246 L C 2.424 179.363 176.870 0.114 0.000 1.077 246 L CA 1.140 56.057 54.840 0.128 0.000 0.747 246 L CB -0.296 41.807 42.059 0.073 0.000 0.896 246 L HN -0.004 nan 8.230 nan 0.000 0.432 247 K N -0.147 120.300 120.400 0.078 0.000 2.103 247 K HA -0.127 4.189 4.320 -0.007 0.000 0.204 247 K C 1.790 178.433 176.600 0.072 0.000 1.052 247 K CA 1.250 57.581 56.287 0.072 0.000 0.945 247 K CB 0.137 32.671 32.500 0.057 0.000 0.722 247 K HN 0.298 nan 8.250 nan 0.000 0.443 248 N N 0.734 119.476 118.700 0.070 0.000 2.336 248 N HA -0.064 4.672 4.740 -0.007 0.000 0.177 248 N C 0.670 176.223 175.510 0.072 0.000 1.018 248 N CA 1.079 54.165 53.050 0.060 0.000 0.878 248 N CB 0.165 38.681 38.487 0.048 0.000 0.997 248 N HN 0.255 nan 8.380 nan 0.000 0.433 249 D N -0.509 119.951 120.400 0.101 0.000 2.454 249 D HA 0.161 4.797 4.640 -0.007 0.000 0.219 249 D C 1.641 178.059 176.300 0.197 0.000 1.081 249 D CA 0.024 54.099 54.000 0.125 0.000 0.867 249 D CB 0.823 41.694 40.800 0.119 0.000 1.054 249 D HN 0.090 nan 8.370 nan 0.000 0.500 250 I N 0.266 120.967 120.570 0.218 0.000 3.098 250 I HA 0.104 4.270 4.170 -0.007 0.000 0.241 250 I C 0.814 177.144 176.117 0.356 0.000 1.081 250 I CA 0.570 62.052 61.300 0.304 0.000 1.487 250 I CB -0.566 37.630 38.000 0.327 0.000 1.366 250 I HN -0.108 nan 8.210 nan 0.000 0.463 251 M N 1.062 120.833 119.600 0.285 0.000 2.180 251 M HA 0.339 4.814 4.480 -0.007 0.000 0.358 251 M C 0.730 177.108 176.300 0.129 0.000 1.233 251 M CA -0.111 55.335 55.300 0.243 0.000 1.114 251 M CB 0.870 33.592 32.600 0.204 0.000 1.594 251 M HN 0.207 nan 8.290 nan 0.000 0.467 252 A N 3.308 126.165 122.820 0.061 0.000 2.127 252 A HA 0.471 4.787 4.320 -0.007 0.000 0.204 252 A C 0.164 177.746 177.584 -0.003 0.000 1.243 252 A CA 0.199 52.241 52.037 0.008 0.000 0.887 252 A CB 0.797 19.776 19.000 -0.035 0.000 0.933 252 A HN 0.623 nan 8.150 nan 0.000 0.479 253 L N 0.453 121.681 121.223 0.007 0.000 2.580 253 L HA 0.536 4.872 4.340 -0.007 0.000 0.266 253 L C -1.268 175.754 176.870 0.254 0.000 0.955 253 L CA -0.290 54.598 54.840 0.081 0.000 0.886 253 L CB 1.407 43.495 42.059 0.047 0.000 1.263 253 L HN 0.224 nan 8.230 nan 0.000 0.406 254 L N 2.002 123.323 121.223 0.163 0.000 2.469 254 L HA 0.617 4.952 4.340 -0.007 0.000 0.253 254 L C 0.824 177.605 176.870 -0.148 0.000 1.143 254 L CA -0.635 54.234 54.840 0.047 0.000 0.804 254 L CB 1.109 43.140 42.059 -0.047 0.000 1.214 254 L HN 0.735 nan 8.230 nan 0.000 0.476 255 T N -3.285 110.848 114.554 -0.701 0.000 2.754 255 T HA 0.081 4.427 4.350 -0.007 0.000 0.286 255 T C -0.078 174.424 174.700 -0.330 0.000 0.997 255 T CA -0.468 61.105 62.100 -0.879 0.000 0.982 255 T CB 0.354 68.600 68.868 -1.037 0.000 1.027 255 T HN 0.501 nan 8.240 nan 0.000 0.529 256 H N 0.355 119.250 119.070 -0.291 0.000 3.026 256 H HA 0.455 5.007 4.556 -0.007 0.000 0.289 256 H C -0.076 175.157 175.328 -0.158 0.000 1.022 256 H CA 0.297 56.246 56.048 -0.165 0.000 1.477 256 H CB -0.373 29.314 29.762 -0.125 0.000 1.510 256 H HN 0.701 nan 8.280 nan 0.000 0.535 257 V N 2.013 121.678 119.914 -0.415 0.000 3.114 257 V HA 0.510 4.626 4.120 -0.007 0.000 0.308 257 V C -0.119 175.808 176.094 -0.279 0.000 1.168 257 V CA -0.739 61.398 62.300 -0.271 0.000 1.015 257 V CB 1.847 33.559 31.823 -0.185 0.000 1.050 257 V HN 0.805 nan 8.190 nan 0.000 0.433 258 T N -0.155 114.297 114.554 -0.170 0.000 2.749 258 T HA 0.580 4.926 4.350 -0.007 0.000 0.295 258 T C -0.305 174.333 174.700 -0.103 0.000 0.936 258 T CA -0.358 61.664 62.100 -0.130 0.000 1.060 258 T CB 0.651 69.471 68.868 -0.081 0.000 0.904 258 T HN 1.164 nan 8.240 nan 0.000 0.500 259 c N 4.501 123.040 118.600 -0.102 0.000 2.396 259 c HA 0.598 5.164 4.570 -0.007 0.000 0.321 259 c C 1.448 175.482 174.090 -0.094 0.000 1.233 259 c CA -0.725 55.553 56.329 -0.083 0.000 1.440 259 c CB 1.157 43.616 42.510 -0.084 0.000 2.110 259 c HN 1.140 nan 8.230 nan 0.000 0.473 260 K N 3.652 124.002 120.400 -0.082 0.000 1.978 260 K HA -0.102 4.214 4.320 -0.007 0.000 0.214 260 K C 0.727 177.244 176.600 -0.139 0.000 1.049 260 K CA 2.254 58.488 56.287 -0.088 0.000 0.939 260 K CB -0.443 32.022 32.500 -0.058 0.000 0.721 260 K HN 0.737 nan 8.250 nan 0.000 0.441 261 V N 1.829 121.596 119.914 -0.244 0.000 2.432 261 V HA 0.235 4.351 4.120 -0.007 0.000 0.275 261 V C 0.123 176.012 176.094 -0.342 0.000 1.043 261 V CA -0.769 61.335 62.300 -0.327 0.000 0.925 261 V CB 0.895 32.460 31.823 -0.431 0.000 0.985 261 V HN 0.387 nan 8.190 nan 0.000 0.466 262 K N 0.000 120.280 120.400 -0.199 0.000 2.780 262 K HA 0.000 4.316 4.320 -0.007 0.000 0.191 262 K CA 0.000 56.206 56.287 -0.135 0.000 0.838 262 K CB 0.000 32.448 32.500 -0.086 0.000 1.064 262 K HN 0.000 nan 8.250 nan 0.000 0.543