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 3ofc_1_E DATA FIRST_RESID 1 DATA SEQUENCE MELVLKDAQS ALTVSETTFG RDFNEALVHQ VVVAYAAGAR QGTRAQKTRA DATA SEQUENCE EVTGSGKKPW RQKGTGRARS GSIKSPIWRS GGVTFAARPQ DHSQKVNKKM DATA SEQUENCE YRGALKSILS ELVRQDRLIV VEKFSVEAPK TKLLAQKLKD MALEDVLIIT DATA SEQUENCE GELDENLFLA ARNLHKVDVR DATGIDPVSL IAFDKVVMTA DAVKQVEEML DATA SEQUENCE A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.312 55.300 0.019 0.000 0.988 1 M CB 0.000 32.630 32.600 0.051 0.000 1.302 2 E N 3.911 124.098 120.200 -0.021 0.000 2.256 2 E HA 0.645 4.995 4.350 0.000 0.000 0.267 2 E C -1.149 175.414 176.600 -0.062 0.000 0.892 2 E CA -0.716 55.660 56.400 -0.040 0.000 0.775 2 E CB 2.726 32.410 29.700 -0.026 0.000 1.207 2 E HN 0.693 nan 8.360 nan 0.000 0.420 3 L N 1.926 123.098 121.223 -0.085 0.000 2.324 3 L HA 0.267 4.607 4.340 0.000 0.000 0.274 3 L C -0.275 176.555 176.870 -0.067 0.000 1.012 3 L CA -0.963 53.818 54.840 -0.098 0.000 0.859 3 L CB 1.650 43.606 42.059 -0.171 0.000 1.224 3 L HN 0.198 nan 8.230 nan 0.000 0.429 4 V N 5.165 125.051 119.914 -0.047 0.000 2.479 4 V HA -0.131 3.989 4.120 0.000 0.000 0.284 4 V C 1.017 177.092 176.094 -0.032 0.000 0.981 4 V CA 0.309 62.589 62.300 -0.033 0.000 1.139 4 V CB 0.345 32.154 31.823 -0.023 0.000 0.947 4 V HN 0.540 nan 8.190 nan 0.000 0.468 5 L N 7.245 128.451 121.223 -0.029 0.000 2.450 5 L HA 0.046 4.386 4.340 0.000 0.000 0.256 5 L C 1.455 178.318 176.870 -0.011 0.000 1.374 5 L CA 0.620 55.446 54.840 -0.022 0.000 1.210 5 L CB -1.093 40.955 42.059 -0.019 0.000 1.394 5 L HN 0.814 nan 8.230 nan 0.000 0.438 6 K N 0.846 121.240 120.400 -0.009 0.000 2.158 6 K HA -0.387 3.933 4.320 0.000 0.000 0.151 6 K C 1.151 177.748 176.600 -0.005 0.000 0.850 6 K CA 2.618 58.904 56.287 -0.002 0.000 0.360 6 K CB -0.679 31.826 32.500 0.009 0.000 0.730 6 K HN 0.741 nan 8.250 nan 0.000 0.797 7 D N 0.126 120.524 120.400 -0.004 0.000 2.232 7 D HA 0.006 4.646 4.640 0.000 0.000 0.220 7 D C 0.992 177.287 176.300 -0.009 0.000 0.982 7 D CA 1.200 55.196 54.000 -0.007 0.000 0.892 7 D CB -0.908 39.887 40.800 -0.008 0.000 1.040 7 D HN 0.539 nan 8.370 nan 0.000 0.463 8 A N 1.424 124.239 122.820 -0.009 0.000 3.196 8 A HA -0.022 4.298 4.320 0.000 0.000 0.275 8 A C 0.532 178.110 177.584 -0.010 0.000 2.036 8 A CA 0.127 52.157 52.037 -0.010 0.000 1.503 8 A CB -1.537 17.457 19.000 -0.010 0.000 0.918 8 A HN 0.333 nan 8.150 nan 0.000 0.599 9 Q N 0.850 120.644 119.800 -0.010 0.000 3.251 9 Q HA -0.016 4.324 4.340 0.000 0.000 0.380 9 Q C 0.484 176.477 176.000 -0.012 0.000 1.047 9 Q CA 1.546 57.342 55.803 -0.011 0.000 1.231 9 Q CB 0.043 28.776 28.738 -0.010 0.000 1.012 9 Q HN 0.594 nan 8.270 nan 0.000 0.438 10 S N 2.228 117.919 115.700 -0.014 0.000 2.842 10 S HA 0.452 4.922 4.470 0.000 0.000 0.240 10 S C -0.862 173.727 174.600 -0.019 0.000 0.987 10 S CA 0.657 58.848 58.200 -0.015 0.000 1.166 10 S CB -0.482 62.710 63.200 -0.014 0.000 0.942 10 S HN 1.887 nan 8.310 nan 0.000 0.403 11 A N 1.445 124.250 122.820 -0.025 0.000 2.435 11 A HA -0.064 4.256 4.320 0.000 0.000 0.686 11 A C 0.259 177.820 177.584 -0.038 0.000 0.139 11 A CA 0.633 52.651 52.037 -0.033 0.000 0.032 11 A CB -1.214 17.770 19.000 -0.027 0.000 3.974 11 A HN 0.755 nan 8.150 nan 0.000 0.548 12 L N 1.320 122.509 121.223 -0.056 0.000 2.642 12 L HA 0.221 4.561 4.340 0.000 0.000 0.233 12 L C 1.023 177.860 176.870 -0.055 0.000 1.077 12 L CA 2.239 57.043 54.840 -0.060 0.000 0.879 12 L CB -0.655 41.351 42.059 -0.088 0.000 1.151 12 L HN 1.551 nan 8.230 nan 0.000 0.495 13 T N 0.661 115.181 114.554 -0.056 0.000 1.803 13 T HA -0.097 4.253 4.350 0.000 0.000 0.613 13 T C -0.335 174.348 174.700 -0.028 0.000 0.923 13 T CA 0.699 62.779 62.100 -0.033 0.000 3.257 13 T CB -1.317 67.542 68.868 -0.014 0.000 1.901 13 T HN 0.277 nan 8.240 nan 0.000 0.423 14 V N 0.179 120.078 119.914 -0.026 0.000 2.876 14 V HA 0.867 4.987 4.120 0.000 0.000 0.312 14 V C 0.633 176.809 176.094 0.136 0.000 1.085 14 V CA -1.193 61.120 62.300 0.023 0.000 0.945 14 V CB 2.383 34.100 31.823 -0.178 0.000 1.017 14 V HN 0.693 nan 8.190 nan 0.000 0.428 15 S N 1.602 117.425 115.700 0.204 0.000 2.626 15 S HA -0.031 4.439 4.470 0.000 0.000 0.303 15 S C 1.149 175.867 174.600 0.197 0.000 1.256 15 S CA 0.821 59.121 58.200 0.167 0.000 1.069 15 S CB 0.233 63.510 63.200 0.128 0.000 0.807 15 S HN 1.062 nan 8.310 nan 0.000 0.500 16 E N 2.629 122.898 120.200 0.115 0.000 2.208 16 E HA -0.144 4.207 4.350 0.000 0.000 0.193 16 E C 1.860 178.501 176.600 0.068 0.000 0.988 16 E CA 1.400 57.861 56.400 0.103 0.000 0.828 16 E CB -0.086 29.652 29.700 0.064 0.000 0.763 16 E HN 0.873 nan 8.360 nan 0.000 0.478 17 T N -1.966 112.608 114.554 0.034 0.000 2.915 17 T HA -0.126 4.224 4.350 0.000 0.000 0.269 17 T C 1.958 176.621 174.700 -0.061 0.000 1.071 17 T CA 1.542 63.637 62.100 -0.008 0.000 1.132 17 T CB -0.296 68.562 68.868 -0.015 0.000 0.878 17 T HN 0.177 nan 8.240 nan 0.000 0.479 18 T N -2.004 112.484 114.554 -0.111 0.000 3.023 18 T HA 0.356 4.706 4.350 0.000 0.000 0.253 18 T C 0.606 174.936 174.700 -0.617 0.000 1.038 18 T CA -0.478 61.408 62.100 -0.356 0.000 0.962 18 T CB -0.189 68.404 68.868 -0.458 0.000 1.018 18 T HN 0.319 nan 8.240 nan 0.000 0.521 19 F N 0.048 120.002 119.950 0.008 0.000 2.871 19 F HA 0.539 5.066 4.527 0.000 0.000 0.344 19 F C 1.827 177.635 175.800 0.014 0.000 1.078 19 F CA -0.454 57.552 58.000 0.010 0.000 1.149 19 F CB 0.920 39.923 39.000 0.005 0.000 1.087 19 F HN 0.284 nan 8.300 nan 0.000 0.557 20 G N 0.504 109.390 108.800 0.144 0.000 3.839 20 G HA2 0.197 4.157 3.960 0.000 0.000 0.286 20 G HA3 0.197 4.157 3.960 0.000 0.000 0.286 20 G C 0.266 175.202 174.900 0.060 0.000 1.005 20 G CA -0.368 44.791 45.100 0.098 0.000 0.824 20 G HN 0.145 nan 8.290 nan 0.000 0.489 21 R N 0.156 120.682 120.500 0.043 0.000 2.577 21 R HA 0.375 4.715 4.340 0.000 0.000 0.269 21 R C -1.227 175.107 176.300 0.057 0.000 1.084 21 R CA -0.492 55.626 56.100 0.029 0.000 1.163 21 R CB 0.635 30.932 30.300 -0.004 0.000 1.100 21 R HN -0.139 nan 8.270 nan 0.000 0.547 22 D N 1.883 122.312 120.400 0.050 0.000 2.308 22 D HA 0.054 4.694 4.640 0.000 0.000 0.251 22 D C -0.633 175.732 176.300 0.108 0.000 1.127 22 D CA -0.067 53.980 54.000 0.078 0.000 0.876 22 D CB 0.588 41.418 40.800 0.050 0.000 1.176 22 D HN 0.343 nan 8.370 nan 0.000 0.446 23 F N 2.489 122.434 119.950 -0.009 0.000 2.571 23 F HA -0.040 4.487 4.527 0.000 0.000 0.384 23 F C 0.882 176.677 175.800 -0.010 0.000 1.058 23 F CA -0.032 57.961 58.000 -0.011 0.000 1.200 23 F CB -0.098 38.898 39.000 -0.006 0.000 1.077 23 F HN 0.213 nan 8.300 nan 0.000 0.558 24 N N 5.374 123.766 118.700 -0.514 0.000 2.678 24 N HA 0.028 4.768 4.740 0.000 0.000 0.231 24 N C 1.126 176.159 175.510 -0.794 0.000 1.038 24 N CA -0.222 52.554 53.050 -0.457 0.000 0.932 24 N CB 0.313 38.640 38.487 -0.266 0.000 1.176 24 N HN 0.876 nan 8.380 nan 0.000 0.511 25 E N 3.187 122.942 120.200 -0.742 0.000 2.051 25 E HA -0.220 4.130 4.350 0.000 0.000 0.192 25 E C 1.692 178.169 176.600 -0.205 0.000 0.991 25 E CA 1.217 57.297 56.400 -0.535 0.000 0.799 25 E CB 0.011 29.751 29.700 0.066 0.000 0.748 25 E HN 0.724 nan 8.360 nan 0.000 0.449 26 A N 1.506 124.249 122.820 -0.128 0.000 1.892 26 A HA -0.226 4.094 4.320 0.000 0.000 0.218 26 A C 2.210 179.782 177.584 -0.020 0.000 1.188 26 A CA 1.811 53.822 52.037 -0.043 0.000 0.631 26 A CB -0.839 18.133 19.000 -0.046 0.000 0.822 26 A HN 0.428 nan 8.150 nan 0.000 0.447 27 L N -0.401 120.760 121.223 -0.102 0.000 2.093 27 L HA -0.031 4.309 4.340 0.000 0.000 0.208 27 L C 2.306 179.124 176.870 -0.086 0.000 1.085 27 L CA 2.252 57.040 54.840 -0.086 0.000 0.755 27 L CB -0.480 41.508 42.059 -0.118 0.000 0.904 27 L HN 0.214 nan 8.230 nan 0.000 0.435 28 V N -0.919 118.904 119.914 -0.152 0.000 2.719 28 V HA -0.222 3.898 4.120 0.000 0.000 0.252 28 V C 2.536 178.630 176.094 -0.000 0.000 1.065 28 V CA 1.759 64.000 62.300 -0.099 0.000 1.086 28 V CB -0.707 31.029 31.823 -0.145 0.000 0.700 28 V HN 0.840 nan 8.190 nan 0.000 0.467 29 H N 0.443 119.482 119.070 -0.051 0.000 2.352 29 H HA -0.219 4.337 4.556 0.000 0.000 0.299 29 H C 2.240 177.571 175.328 0.005 0.000 1.097 29 H CA 2.669 58.714 56.048 -0.006 0.000 1.311 29 H CB -0.108 29.650 29.762 -0.006 0.000 1.377 29 H HN 0.622 nan 8.280 nan 0.000 0.504 30 Q N -0.226 119.532 119.800 -0.070 0.000 2.016 30 Q HA -0.100 4.240 4.340 0.000 0.000 0.200 30 Q C 2.335 178.290 176.000 -0.075 0.000 0.978 30 Q CA 1.851 57.595 55.803 -0.099 0.000 0.833 30 Q CB -0.006 28.731 28.738 -0.002 0.000 0.895 30 Q HN 0.413 nan 8.270 nan 0.000 0.427 31 V N 1.223 121.125 119.914 -0.020 0.000 2.343 31 V HA -0.254 3.866 4.120 0.000 0.000 0.247 31 V C 2.497 178.629 176.094 0.063 0.000 1.051 31 V CA 1.659 63.987 62.300 0.046 0.000 1.036 31 V CB -0.829 31.026 31.823 0.053 0.000 0.654 31 V HN 0.561 nan 8.190 nan 0.000 0.451 32 V N -1.490 118.423 119.914 -0.002 0.000 2.261 32 V HA -0.197 3.923 4.120 0.000 0.000 0.246 32 V C 2.231 178.335 176.094 0.016 0.000 1.047 32 V CA 2.185 64.490 62.300 0.008 0.000 1.015 32 V CB -1.144 30.666 31.823 -0.021 0.000 0.642 32 V HN 0.259 nan 8.190 nan 0.000 0.446 33 V N 1.461 121.310 119.914 -0.109 0.000 2.252 33 V HA -0.295 3.825 4.120 0.000 0.000 0.249 33 V C 3.226 179.308 176.094 -0.019 0.000 1.056 33 V CA 2.797 65.027 62.300 -0.115 0.000 1.022 33 V CB -1.698 29.959 31.823 -0.277 0.000 0.641 33 V HN 0.743 nan 8.190 nan 0.000 0.445 34 A N -1.113 121.704 122.820 -0.006 0.000 1.903 34 A HA -0.349 3.971 4.320 0.000 0.000 0.219 34 A C 2.146 179.764 177.584 0.057 0.000 1.191 34 A CA 2.607 54.660 52.037 0.027 0.000 0.638 34 A CB -0.938 18.086 19.000 0.041 0.000 0.823 34 A HN 0.665 nan 8.150 nan 0.000 0.451 35 Y N 0.244 120.545 120.300 0.001 0.000 2.097 35 Y HA -0.129 4.421 4.550 0.000 0.000 0.282 35 Y C 2.771 178.674 175.900 0.005 0.000 1.152 35 Y CA 1.619 59.729 58.100 0.017 0.000 1.136 35 Y CB -0.547 37.935 38.460 0.037 0.000 0.975 35 Y HN 0.335 nan 8.280 nan 0.000 0.498 36 A N 0.861 123.816 122.820 0.225 0.000 1.858 36 A HA 0.085 4.405 4.320 0.000 0.000 0.216 36 A C 1.639 179.243 177.584 0.033 0.000 1.190 36 A CA 0.823 52.945 52.037 0.140 0.000 0.617 36 A CB -1.632 17.421 19.000 0.088 0.000 0.827 36 A HN 0.494 nan 8.150 nan 0.000 0.443 37 A N -1.790 121.033 122.820 0.005 0.000 2.547 37 A HA 0.402 4.722 4.320 0.000 0.000 0.233 37 A C 1.760 179.329 177.584 -0.025 0.000 1.067 37 A CA 0.695 52.720 52.037 -0.020 0.000 0.763 37 A CB -0.883 18.110 19.000 -0.012 0.000 1.007 37 A HN 2.216 nan 8.150 nan 0.000 0.506 38 G N 0.012 108.812 108.800 0.001 0.000 2.186 38 G HA2 -0.059 3.901 3.960 0.000 0.000 0.266 38 G HA3 -0.059 3.901 3.960 0.000 0.000 0.266 38 G C 0.967 175.811 174.900 -0.093 0.000 0.982 38 G CA 1.276 46.360 45.100 -0.028 0.000 0.670 38 G HN 2.062 nan 8.290 nan 0.000 0.533 39 A N -0.551 122.222 122.820 -0.079 0.000 2.178 39 A HA 0.400 4.720 4.320 0.000 0.000 0.211 39 A C 1.540 179.118 177.584 -0.010 0.000 1.157 39 A CA 0.419 52.420 52.037 -0.060 0.000 0.780 39 A CB 0.055 19.055 19.000 -0.000 0.000 0.828 39 A HN 0.428 nan 8.150 nan 0.000 0.476 40 R N 1.249 121.750 120.500 0.002 0.000 2.537 40 R HA 0.162 4.502 4.340 0.000 0.000 0.280 40 R C 0.116 176.450 176.300 0.057 0.000 1.058 40 R CA 0.144 56.264 56.100 0.033 0.000 1.057 40 R CB 0.411 30.739 30.300 0.047 0.000 0.973 40 R HN 0.766 nan 8.270 nan 0.000 0.438 41 Q N 1.079 120.913 119.800 0.057 0.000 2.180 41 Q HA 0.468 4.808 4.340 0.000 0.000 0.241 41 Q C 0.411 176.464 176.000 0.089 0.000 0.970 41 Q CA -0.864 54.973 55.803 0.056 0.000 0.919 41 Q CB 1.183 29.940 28.738 0.031 0.000 1.222 41 Q HN 0.574 nan 8.270 nan 0.000 0.482 42 G N 0.261 109.094 108.800 0.054 0.000 2.542 42 G HA2 0.122 4.082 3.960 0.000 0.000 0.211 42 G HA3 0.122 4.082 3.960 0.000 0.000 0.211 42 G C 0.048 174.974 174.900 0.044 0.000 1.702 42 G CA 0.487 45.615 45.100 0.046 0.000 0.935 42 G HN 1.416 nan 8.290 nan 0.000 0.509 43 T N -0.620 113.947 114.554 0.021 0.000 2.781 43 T HA -0.150 4.200 4.350 0.000 0.000 0.476 43 T C -0.251 174.466 174.700 0.028 0.000 0.785 43 T CA 0.883 62.996 62.100 0.021 0.000 2.497 43 T CB -1.263 67.618 68.868 0.021 0.000 1.663 43 T HN 0.634 nan 8.240 nan 0.000 0.547 44 R N 1.799 122.314 120.500 0.023 0.000 2.626 44 R HA 0.791 5.131 4.340 0.000 0.000 0.274 44 R C 0.772 177.086 176.300 0.023 0.000 1.031 44 R CA -0.081 56.036 56.100 0.029 0.000 0.898 44 R CB 1.888 32.212 30.300 0.041 0.000 1.222 44 R HN 0.725 nan 8.270 nan 0.000 0.455 45 A N 2.403 125.238 122.820 0.025 0.000 3.656 45 A HA 0.132 4.452 4.320 0.000 0.000 0.151 45 A C -0.360 177.237 177.584 0.022 0.000 1.657 45 A CA 0.520 52.569 52.037 0.021 0.000 1.148 45 A CB -0.539 18.474 19.000 0.021 0.000 1.569 45 A HN 0.767 nan 8.150 nan 0.000 0.709 46 Q N -0.744 119.070 119.800 0.023 0.000 3.131 46 Q HA -0.205 4.135 4.340 0.000 0.000 0.177 46 Q C -1.219 174.790 176.000 0.015 0.000 1.713 46 Q CA 1.354 57.170 55.803 0.022 0.000 0.303 46 Q CB -0.518 28.238 28.738 0.030 0.000 0.890 46 Q HN 0.603 nan 8.270 nan 0.000 0.424 47 K N 1.691 122.097 120.400 0.009 0.000 2.123 47 K HA 0.469 4.789 4.320 0.000 0.000 0.259 47 K C 0.369 176.963 176.600 -0.011 0.000 0.960 47 K CA -0.066 56.221 56.287 -0.001 0.000 0.872 47 K CB 1.453 33.952 32.500 -0.002 0.000 1.079 47 K HN 0.833 nan 8.250 nan 0.000 0.440 48 T N -1.292 113.248 114.554 -0.023 0.000 2.899 48 T HA 0.129 4.479 4.350 0.000 0.000 0.284 48 T C 1.332 176.001 174.700 -0.050 0.000 1.004 48 T CA -0.701 61.371 62.100 -0.046 0.000 1.043 48 T CB 1.035 69.871 68.868 -0.053 0.000 1.013 48 T HN 0.763 nan 8.240 nan 0.000 0.518 49 R N 1.609 122.067 120.500 -0.070 0.000 2.174 49 R HA -0.165 4.175 4.340 0.000 0.000 0.253 49 R C 2.189 178.450 176.300 -0.066 0.000 1.165 49 R CA 1.761 57.818 56.100 -0.072 0.000 0.984 49 R CB -1.322 28.917 30.300 -0.101 0.000 0.873 49 R HN 0.680 nan 8.270 nan 0.000 0.456 50 A N 1.688 124.470 122.820 -0.064 0.000 2.070 50 A HA -0.156 4.164 4.320 0.000 0.000 0.220 50 A C 1.240 178.800 177.584 -0.040 0.000 1.159 50 A CA 1.351 53.356 52.037 -0.054 0.000 0.656 50 A CB -0.237 18.733 19.000 -0.051 0.000 0.800 50 A HN 0.738 nan 8.150 nan 0.000 0.453 51 E N -0.602 119.578 120.200 -0.034 0.000 2.869 51 E HA 0.385 4.735 4.350 0.000 0.000 0.207 51 E C -0.984 175.606 176.600 -0.017 0.000 0.986 51 E CA -0.291 56.095 56.400 -0.023 0.000 1.131 51 E CB 0.415 30.104 29.700 -0.018 0.000 1.098 51 E HN 0.098 nan 8.360 nan 0.000 0.459 52 V N 2.128 122.030 119.914 -0.020 0.000 2.293 52 V HA 0.114 4.234 4.120 0.000 0.000 0.275 52 V C 0.290 176.378 176.094 -0.010 0.000 1.021 52 V CA -0.672 61.621 62.300 -0.011 0.000 0.815 52 V CB 1.040 32.857 31.823 -0.009 0.000 1.025 52 V HN 0.294 nan 8.190 nan 0.000 0.448 53 T N 4.834 119.385 114.554 -0.005 0.000 2.466 53 T HA 0.304 4.654 4.350 0.000 0.000 0.234 53 T C 0.749 175.448 174.700 -0.001 0.000 1.069 53 T CA 1.171 63.269 62.100 -0.003 0.000 1.271 53 T CB -0.292 68.577 68.868 0.001 0.000 1.048 53 T HN 1.148 nan 8.240 nan 0.000 0.487 54 G N 1.729 110.525 108.800 -0.007 0.000 2.435 54 G HA2 0.628 4.588 3.960 0.000 0.000 0.296 54 G HA3 0.628 4.588 3.960 0.000 0.000 0.296 54 G C -0.899 173.991 174.900 -0.017 0.000 1.240 54 G CA -0.149 44.947 45.100 -0.007 0.000 0.872 54 G HN 1.044 nan 8.290 nan 0.000 0.480 55 S N -1.912 113.773 115.700 -0.024 0.000 2.697 55 S HA 0.659 5.129 4.470 0.000 0.000 0.289 55 S C 1.290 175.859 174.600 -0.052 0.000 1.149 55 S CA 0.698 58.878 58.200 -0.032 0.000 0.850 55 S CB 1.276 64.463 63.200 -0.022 0.000 1.151 55 S HN 1.916 nan 8.310 nan 0.000 0.491 56 G N 0.372 109.141 108.800 -0.052 0.000 2.443 56 G HA2 -0.042 3.918 3.960 0.000 0.000 0.219 56 G HA3 -0.042 3.918 3.960 0.000 0.000 0.219 56 G C 0.542 175.394 174.900 -0.081 0.000 1.131 56 G CA 0.569 45.628 45.100 -0.068 0.000 0.775 56 G HN 0.909 nan 8.290 nan 0.000 0.547 57 K N 0.854 121.216 120.400 -0.064 0.000 2.559 57 K HA 0.009 4.329 4.320 0.000 0.000 0.279 57 K C 0.153 176.689 176.600 -0.106 0.000 0.967 57 K CA -0.052 56.196 56.287 -0.065 0.000 1.000 57 K CB 0.295 32.774 32.500 -0.036 0.000 0.890 57 K HN 0.012 nan 8.250 nan 0.000 0.501 58 K N 5.353 125.685 120.400 -0.114 0.000 2.310 58 K HA 0.072 4.392 4.320 0.000 0.000 0.290 58 K C -1.890 174.592 176.600 -0.196 0.000 1.077 58 K CA -1.926 54.249 56.287 -0.188 0.000 0.922 58 K CB 0.845 33.251 32.500 -0.156 0.000 1.057 58 K HN 0.445 nan 8.250 nan 0.000 0.479 59 P HA -0.210 nan 4.420 nan 0.000 0.224 59 P C -0.600 176.689 177.300 -0.018 0.000 1.153 59 P CA 1.735 64.670 63.100 -0.275 0.000 0.947 59 P CB -0.024 31.186 31.700 -0.817 0.000 0.790 60 W N -3.240 118.094 121.300 0.055 0.000 3.098 60 W HA 0.531 5.191 4.660 0.000 0.000 0.367 60 W C -0.420 176.115 176.519 0.026 0.000 1.163 60 W CA -1.085 56.286 57.345 0.045 0.000 1.113 60 W CB 0.095 29.592 29.460 0.062 0.000 1.501 60 W HN -0.404 nan 8.180 nan 0.000 0.598 61 R N 0.958 121.670 120.500 0.354 0.000 2.827 61 R HA 0.090 4.430 4.340 0.000 0.000 0.269 61 R C 0.982 177.421 176.300 0.231 0.000 1.048 61 R CA -0.322 55.898 56.100 0.201 0.000 1.173 61 R CB 0.325 30.720 30.300 0.158 0.000 1.070 61 R HN 0.672 nan 8.270 nan 0.000 0.498 62 Q N 1.303 121.175 119.800 0.119 0.000 1.916 62 Q HA -0.083 4.257 4.340 0.000 0.000 0.203 62 Q C -0.259 175.828 176.000 0.144 0.000 0.983 62 Q CA 1.761 57.628 55.803 0.106 0.000 0.846 62 Q CB 0.210 28.977 28.738 0.049 0.000 0.909 62 Q HN 0.422 nan 8.270 nan 0.000 0.427 63 K N -1.449 119.010 120.400 0.099 0.000 2.098 63 K HA 0.506 4.826 4.320 0.000 0.000 0.258 63 K C 0.174 176.820 176.600 0.076 0.000 0.973 63 K CA 0.122 56.458 56.287 0.082 0.000 0.898 63 K CB 1.477 34.008 32.500 0.052 0.000 1.057 63 K HN 0.494 nan 8.250 nan 0.000 0.447 64 G N 0.540 109.372 108.800 0.053 0.000 2.491 64 G HA2 -0.259 3.701 3.960 0.000 0.000 0.203 64 G HA3 -0.259 3.701 3.960 0.000 0.000 0.203 64 G C 0.318 175.222 174.900 0.006 0.000 1.052 64 G CA 0.063 45.181 45.100 0.030 0.000 0.675 64 G HN 0.692 nan 8.290 nan 0.000 0.504 65 T N 0.761 115.312 114.554 -0.005 0.000 2.913 65 T HA 0.505 4.855 4.350 0.000 0.000 0.297 65 T C 1.862 176.515 174.700 -0.079 0.000 1.029 65 T CA 0.835 62.891 62.100 -0.074 0.000 1.104 65 T CB 1.171 69.941 68.868 -0.164 0.000 0.964 65 T HN 1.309 nan 8.240 nan 0.000 0.532 66 G N 3.757 112.501 108.800 -0.094 0.000 2.527 66 G HA2 -0.083 3.877 3.960 0.000 0.000 0.219 66 G HA3 -0.083 3.877 3.960 0.000 0.000 0.219 66 G C 1.001 175.851 174.900 -0.083 0.000 1.117 66 G CA 0.131 45.187 45.100 -0.072 0.000 0.759 66 G HN 0.652 nan 8.290 nan 0.000 0.556 67 R N 0.092 120.483 120.500 -0.181 0.000 2.827 67 R HA 0.361 4.701 4.340 0.000 0.000 0.269 67 R C 0.274 176.622 176.300 0.081 0.000 1.048 67 R CA 0.152 56.130 56.100 -0.203 0.000 1.173 67 R CB 0.331 30.163 30.300 -0.780 0.000 1.070 67 R HN 0.117 nan 8.270 nan 0.000 0.498 68 A N 3.119 126.089 122.820 0.249 0.000 2.309 68 A HA 0.287 4.607 4.320 0.000 0.000 0.290 68 A C 0.641 178.559 177.584 0.557 0.000 1.206 68 A CA -0.458 51.786 52.037 0.346 0.000 0.850 68 A CB 0.380 19.549 19.000 0.282 0.000 1.118 68 A HN 0.782 nan 8.150 nan 0.000 0.523 69 R N 1.702 122.423 120.500 0.369 0.000 3.628 69 R HA -0.348 3.992 4.340 0.000 0.000 0.518 69 R C 0.691 177.014 176.300 0.039 0.000 0.248 69 R CA 2.192 58.411 56.100 0.199 0.000 1.374 69 R CB -2.480 27.873 30.300 0.089 0.000 0.792 69 R HN 2.427 nan 8.270 nan 0.000 0.538 70 S N -1.089 114.510 115.700 -0.168 0.000 2.966 70 S HA 0.033 4.503 4.470 0.000 0.000 0.857 70 S C 0.360 174.589 174.600 -0.619 0.000 0.947 70 S CA 1.260 59.069 58.200 -0.650 0.000 1.385 70 S CB -1.010 61.470 63.200 -1.199 0.000 0.990 70 S HN 1.349 nan 8.310 nan 0.000 0.243 71 G N 1.292 109.703 108.800 -0.649 0.000 2.695 71 G HA2 0.551 4.511 3.960 0.000 0.000 0.205 71 G HA3 0.551 4.511 3.960 0.000 0.000 0.205 71 G C 0.127 174.776 174.900 -0.418 0.000 1.068 71 G CA 0.692 45.528 45.100 -0.440 0.000 0.842 71 G HN 2.071 nan 8.290 nan 0.000 0.628 72 S N -0.642 114.729 115.700 -0.549 0.000 2.586 72 S HA 0.167 4.637 4.470 0.000 0.000 0.296 72 S C -0.045 174.254 174.600 -0.502 0.000 1.120 72 S CA -0.633 57.323 58.200 -0.407 0.000 0.927 72 S CB 0.763 63.786 63.200 -0.295 0.000 1.114 72 S HN 0.335 nan 8.310 nan 0.000 0.453 73 I N 4.494 124.885 120.570 -0.298 0.000 3.369 73 I HA 0.101 4.271 4.170 0.000 0.000 0.288 73 I C 0.897 176.996 176.117 -0.029 0.000 1.321 73 I CA 0.757 61.986 61.300 -0.118 0.000 1.358 73 I CB -0.302 37.756 38.000 0.096 0.000 1.038 73 I HN 0.577 nan 8.210 nan 0.000 0.516 74 K N 0.251 120.571 120.400 -0.134 0.000 2.397 74 K HA 0.159 4.479 4.320 0.000 0.000 0.202 74 K C 0.756 177.295 176.600 -0.101 0.000 1.022 74 K CA -0.134 56.110 56.287 -0.071 0.000 1.141 74 K CB 0.339 32.794 32.500 -0.075 0.000 0.857 74 K HN 0.128 nan 8.250 nan 0.000 0.514 75 S N 3.155 118.730 115.700 -0.207 0.000 2.563 75 S HA 0.025 4.495 4.470 0.000 0.000 0.294 75 S C -1.232 173.370 174.600 0.004 0.000 1.279 75 S CA -1.271 56.817 58.200 -0.187 0.000 1.069 75 S CB 0.595 63.556 63.200 -0.398 0.000 0.828 75 S HN 0.116 nan 8.310 nan 0.000 0.497 76 P HA -0.096 nan 4.420 nan 0.000 0.222 76 P C 1.492 178.843 177.300 0.084 0.000 1.147 76 P CA 0.827 63.935 63.100 0.014 0.000 0.790 76 P CB -0.163 31.507 31.700 -0.050 0.000 0.780 77 I N -3.631 117.017 120.570 0.130 0.000 2.716 77 I HA 0.049 4.219 4.170 0.000 0.000 0.259 77 I C 1.012 177.325 176.117 0.327 0.000 1.172 77 I CA 0.119 61.540 61.300 0.202 0.000 1.478 77 I CB -0.295 37.831 38.000 0.211 0.000 1.104 77 I HN -0.147 nan 8.210 nan 0.000 0.439 78 W N 2.723 124.019 121.300 -0.006 0.000 2.089 78 W HA 0.016 4.676 4.660 -0.000 0.000 0.355 78 W C 1.653 178.175 176.519 0.005 0.000 1.305 78 W CA -0.583 56.763 57.345 0.003 0.000 1.281 78 W CB 0.564 30.014 29.460 -0.017 0.000 1.183 78 W HN 0.151 nan 8.180 nan 0.000 0.604 79 R N 0.533 121.095 120.500 0.105 0.000 0.606 79 R HA -0.066 4.274 4.340 0.000 0.000 0.045 79 R C 0.695 177.049 176.300 0.090 0.000 0.455 79 R CA 0.322 56.454 56.100 0.052 0.000 2.173 79 R CB -0.974 29.314 30.300 -0.019 0.000 0.492 79 R HN 0.367 nan 8.270 nan 0.000 0.806 80 S N 0.021 115.758 115.700 0.062 0.000 3.602 80 S HA 0.005 4.475 4.470 0.000 0.000 0.408 80 S C -0.282 174.366 174.600 0.080 0.000 0.779 80 S CA 1.013 59.250 58.200 0.061 0.000 1.992 80 S CB -1.538 61.694 63.200 0.055 0.000 1.120 80 S HN 0.838 nan 8.310 nan 0.000 0.624 81 G N 1.417 110.256 108.800 0.064 0.000 2.640 81 G HA2 0.481 4.441 3.960 0.000 0.000 0.686 81 G HA3 0.481 4.441 3.960 0.000 0.000 0.686 81 G C 0.104 175.036 174.900 0.054 0.000 1.229 81 G CA -0.161 44.970 45.100 0.051 0.000 0.796 81 G HN 1.683 nan 8.290 nan 0.000 0.654 82 G N -1.023 107.789 108.800 0.021 0.000 1.930 82 G HA2 0.514 4.474 3.960 0.000 0.000 0.054 82 G HA3 0.514 4.474 3.960 0.000 0.000 0.054 82 G C 0.496 175.389 174.900 -0.011 0.000 0.902 82 G CA 1.262 46.364 45.100 0.004 0.000 1.168 82 G HN 2.484 nan 8.290 nan 0.000 0.383 83 V N 1.001 120.917 119.914 0.002 0.000 3.677 83 V HA -0.208 3.912 4.120 0.000 0.000 0.479 83 V C 1.651 177.717 176.094 -0.047 0.000 0.682 83 V CA 1.955 64.257 62.300 0.004 0.000 1.977 83 V CB -1.271 30.562 31.823 0.016 0.000 2.402 83 V HN 1.533 nan 8.190 nan 0.000 0.501 84 T N 3.969 118.488 114.554 -0.058 0.000 2.904 84 T HA 0.054 4.404 4.350 0.000 0.000 0.267 84 T C 0.596 174.950 174.700 -0.575 0.000 1.059 84 T CA 2.025 63.962 62.100 -0.272 0.000 1.137 84 T CB -0.086 68.679 68.868 -0.172 0.000 0.879 84 T HN 0.579 nan 8.240 nan 0.000 0.467 85 F N 1.114 121.069 119.950 0.008 0.000 2.677 85 F HA 0.614 5.142 4.527 0.000 0.000 0.388 85 F C 0.677 176.481 175.800 0.007 0.000 1.400 85 F CA -1.553 56.450 58.000 0.006 0.000 1.162 85 F CB -0.251 38.753 39.000 0.007 0.000 1.135 85 F HN 0.023 nan 8.300 nan 0.000 0.516 86 A N 1.314 124.191 122.820 0.096 0.000 2.583 86 A HA 0.219 4.539 4.320 0.000 0.000 0.254 86 A C 0.935 178.566 177.584 0.078 0.000 0.960 86 A CA 0.644 52.721 52.037 0.067 0.000 0.904 86 A CB -0.343 18.672 19.000 0.025 0.000 0.827 86 A HN 0.693 nan 8.150 nan 0.000 0.450 87 A N 3.927 126.786 122.820 0.064 0.000 2.425 87 A HA 0.542 4.862 4.320 0.000 0.000 0.242 87 A C 0.839 178.444 177.584 0.034 0.000 1.077 87 A CA 0.001 52.069 52.037 0.052 0.000 0.781 87 A CB 0.178 19.207 19.000 0.048 0.000 1.020 87 A HN 0.863 nan 8.150 nan 0.000 0.494 88 R N 0.574 121.088 120.500 0.022 0.000 2.943 88 R HA 0.551 4.891 4.340 0.000 0.000 0.246 88 R C -2.749 173.550 176.300 -0.002 0.000 1.201 88 R CA -2.167 53.938 56.100 0.007 0.000 1.056 88 R CB 0.049 30.349 30.300 -0.001 0.000 1.243 88 R HN 0.559 nan 8.270 nan 0.000 0.498 89 P HA 0.085 nan 4.420 nan 0.000 0.271 89 P C -1.007 176.256 177.300 -0.062 0.000 1.216 89 P CA 0.051 63.137 63.100 -0.023 0.000 0.771 89 P CB 0.605 32.293 31.700 -0.019 0.000 0.864 90 Q N 0.798 120.528 119.800 -0.117 0.000 2.387 90 Q HA 0.438 4.778 4.340 0.000 0.000 0.273 90 Q C -0.671 175.141 176.000 -0.314 0.000 1.089 90 Q CA -0.946 54.714 55.803 -0.238 0.000 0.824 90 Q CB 2.080 30.596 28.738 -0.370 0.000 1.367 90 Q HN 0.420 nan 8.270 nan 0.000 0.443 91 D N 0.438 120.675 120.400 -0.271 0.000 2.232 91 D HA 0.132 4.772 4.640 0.000 0.000 0.242 91 D C -0.369 175.773 176.300 -0.263 0.000 1.093 91 D CA -0.208 53.669 54.000 -0.207 0.000 0.845 91 D CB 0.831 41.568 40.800 -0.104 0.000 1.124 91 D HN 0.664 nan 8.370 nan 0.000 0.467 92 H N 0.959 120.017 119.070 -0.021 0.000 2.622 92 H HA 0.147 4.703 4.556 0.000 0.000 0.269 92 H C 0.586 175.897 175.328 -0.029 0.000 0.977 92 H CA -0.237 55.798 56.048 -0.021 0.000 1.179 92 H CB 0.623 30.375 29.762 -0.017 0.000 1.458 92 H HN 0.244 nan 8.280 nan 0.000 0.531 93 S N 1.434 117.164 115.700 0.049 0.000 2.554 93 S HA -0.038 4.432 4.470 0.000 0.000 0.290 93 S C 0.387 174.992 174.600 0.009 0.000 1.309 93 S CA 0.204 58.408 58.200 0.006 0.000 1.047 93 S CB 0.795 63.979 63.200 -0.027 0.000 0.828 93 S HN 0.404 nan 8.310 nan 0.000 0.509 94 Q N 0.530 120.328 119.800 -0.003 0.000 2.486 94 Q HA 0.415 4.755 4.340 0.000 0.000 0.274 94 Q C 1.007 177.000 176.000 -0.012 0.000 1.076 94 Q CA -0.992 54.811 55.803 -0.000 0.000 0.872 94 Q CB 1.317 30.059 28.738 0.007 0.000 1.383 94 Q HN 0.604 nan 8.270 nan 0.000 0.478 95 K N -0.220 120.176 120.400 -0.006 0.000 2.057 95 K HA 0.134 4.454 4.320 0.000 0.000 0.209 95 K C -0.568 176.030 176.600 -0.004 0.000 1.028 95 K CA 0.687 56.967 56.287 -0.010 0.000 0.950 95 K CB 0.310 32.806 32.500 -0.007 0.000 0.784 95 K HN 0.407 nan 8.250 nan 0.000 0.448 96 V N 2.001 121.923 119.914 0.013 0.000 3.411 96 V HA -0.215 3.905 4.120 0.000 0.000 0.484 96 V C -1.023 175.089 176.094 0.031 0.000 0.682 96 V CA 0.260 62.581 62.300 0.035 0.000 2.023 96 V CB -1.549 30.313 31.823 0.064 0.000 2.468 96 V HN 0.605 nan 8.190 nan 0.000 0.502 97 N N 5.303 124.024 118.700 0.035 0.000 2.492 97 N HA 0.206 4.946 4.740 0.000 0.000 0.260 97 N C 1.039 176.583 175.510 0.058 0.000 1.215 97 N CA -0.164 52.904 53.050 0.031 0.000 0.923 97 N CB 0.917 39.418 38.487 0.023 0.000 1.092 97 N HN 0.676 nan 8.380 nan 0.000 0.448 98 K N 1.987 122.414 120.400 0.044 0.000 2.034 98 K HA -0.245 4.075 4.320 0.000 0.000 0.214 98 K C 1.402 178.064 176.600 0.104 0.000 1.051 98 K CA 1.605 57.935 56.287 0.072 0.000 0.931 98 K CB -0.066 32.457 32.500 0.038 0.000 0.715 98 K HN 0.448 nan 8.250 nan 0.000 0.446 99 K N 0.282 120.716 120.400 0.057 0.000 2.152 99 K HA -0.114 4.206 4.320 0.000 0.000 0.206 99 K C 2.095 178.714 176.600 0.032 0.000 1.048 99 K CA 1.535 57.845 56.287 0.037 0.000 0.933 99 K CB -0.089 32.421 32.500 0.017 0.000 0.721 99 K HN 0.202 nan 8.250 nan 0.000 0.447 100 M N -0.849 118.778 119.600 0.045 0.000 2.349 100 M HA -0.117 4.363 4.480 0.000 0.000 0.266 100 M C 1.983 178.312 176.300 0.048 0.000 1.076 100 M CA 1.107 56.425 55.300 0.029 0.000 1.126 100 M CB -0.189 32.428 32.600 0.029 0.000 1.392 100 M HN 0.137 nan 8.290 nan 0.000 0.440 101 Y N 1.559 121.851 120.300 -0.012 0.000 2.109 101 Y HA -0.156 4.395 4.550 0.000 0.000 0.285 101 Y C 2.369 178.260 175.900 -0.014 0.000 1.131 101 Y CA 1.668 59.766 58.100 -0.004 0.000 1.121 101 Y CB -0.228 38.237 38.460 0.008 0.000 0.987 101 Y HN 0.008 nan 8.280 nan 0.000 0.495 102 R N 0.058 120.534 120.500 -0.040 0.000 2.096 102 R HA -0.170 4.170 4.340 0.000 0.000 0.240 102 R C 2.567 178.760 176.300 -0.178 0.000 1.139 102 R CA 1.331 57.347 56.100 -0.139 0.000 0.952 102 R CB -1.302 28.998 30.300 0.001 0.000 0.854 102 R HN 0.556 nan 8.270 nan 0.000 0.436 103 G N 1.263 109.996 108.800 -0.110 0.000 2.514 103 G HA2 -0.333 3.627 3.960 0.000 0.000 0.217 103 G HA3 -0.333 3.627 3.960 0.000 0.000 0.217 103 G C 1.627 176.436 174.900 -0.151 0.000 1.198 103 G CA 1.272 46.304 45.100 -0.112 0.000 0.780 103 G HN 0.446 nan 8.290 nan 0.000 0.565 104 A N 0.696 123.420 122.820 -0.160 0.000 1.859 104 A HA -0.127 4.193 4.320 0.000 0.000 0.218 104 A C 2.504 179.974 177.584 -0.190 0.000 1.209 104 A CA 1.868 53.803 52.037 -0.170 0.000 0.639 104 A CB -0.834 18.077 19.000 -0.148 0.000 0.835 104 A HN 0.386 nan 8.150 nan 0.000 0.450 105 L N -0.942 120.104 121.223 -0.295 0.000 1.991 105 L HA -0.324 4.016 4.340 0.000 0.000 0.221 105 L C 2.714 179.470 176.870 -0.191 0.000 1.079 105 L CA 2.387 57.061 54.840 -0.276 0.000 0.778 105 L CB -0.494 41.322 42.059 -0.403 0.000 0.893 105 L HN 0.431 nan 8.230 nan 0.000 0.437 106 K N -0.816 119.461 120.400 -0.204 0.000 2.113 106 K HA -0.169 4.151 4.320 0.000 0.000 0.208 106 K C 2.195 178.718 176.600 -0.128 0.000 1.047 106 K CA 1.675 57.840 56.287 -0.203 0.000 0.928 106 K CB -0.141 32.249 32.500 -0.184 0.000 0.716 106 K HN 0.221 nan 8.250 nan 0.000 0.446 107 S N 1.073 116.723 115.700 -0.084 0.000 2.345 107 S HA -0.070 4.400 4.470 0.000 0.000 0.219 107 S C 1.794 176.497 174.600 0.171 0.000 1.031 107 S CA 1.039 59.248 58.200 0.015 0.000 0.984 107 S CB -0.191 62.937 63.200 -0.120 0.000 0.874 107 S HN 0.357 nan 8.310 nan 0.000 0.451 108 I N 1.380 122.026 120.570 0.127 0.000 2.454 108 I HA -0.085 4.085 4.170 0.000 0.000 0.254 108 I C 1.808 177.978 176.117 0.088 0.000 1.156 108 I CA 1.301 62.711 61.300 0.185 0.000 1.433 108 I CB -0.690 37.378 38.000 0.114 0.000 1.082 108 I HN 0.200 nan 8.210 nan 0.000 0.432 109 L N 1.226 122.463 121.223 0.022 0.000 2.005 109 L HA -0.099 4.241 4.340 0.000 0.000 0.207 109 L C 2.678 179.604 176.870 0.092 0.000 1.072 109 L CA 1.895 56.749 54.840 0.023 0.000 0.744 109 L CB -1.410 40.568 42.059 -0.135 0.000 0.895 109 L HN 0.217 nan 8.230 nan 0.000 0.433 110 S N -0.695 115.040 115.700 0.059 0.000 2.474 110 S HA -0.109 4.361 4.470 0.000 0.000 0.235 110 S C 1.737 176.394 174.600 0.095 0.000 0.997 110 S CA 0.553 58.817 58.200 0.108 0.000 0.949 110 S CB -0.027 63.217 63.200 0.073 0.000 0.766 110 S HN 0.408 nan 8.310 nan 0.000 0.517 111 E N 1.150 121.395 120.200 0.075 0.000 2.122 111 E HA 0.083 4.433 4.350 0.000 0.000 0.190 111 E C 1.979 178.563 176.600 -0.027 0.000 0.977 111 E CA 0.420 56.802 56.400 -0.030 0.000 0.820 111 E CB -0.189 29.392 29.700 -0.199 0.000 0.770 111 E HN 0.452 nan 8.360 nan 0.000 0.462 112 L N 0.380 121.613 121.223 0.017 0.000 2.127 112 L HA -0.152 4.188 4.340 0.000 0.000 0.211 112 L C 2.535 179.426 176.870 0.035 0.000 1.089 112 L CA 0.550 55.404 54.840 0.023 0.000 0.757 112 L CB -0.344 41.745 42.059 0.050 0.000 0.899 112 L HN 0.013 nan 8.230 nan 0.000 0.434 113 V N 0.127 120.082 119.914 0.068 0.000 2.323 113 V HA -0.255 3.865 4.120 0.000 0.000 0.244 113 V C 2.701 178.812 176.094 0.027 0.000 1.041 113 V CA 1.825 64.162 62.300 0.061 0.000 1.025 113 V CB -0.332 31.559 31.823 0.115 0.000 0.656 113 V HN 0.468 nan 8.190 nan 0.000 0.451 114 R N -0.605 119.907 120.500 0.019 0.000 2.189 114 R HA -0.075 4.265 4.340 0.000 0.000 0.218 114 R C 1.501 177.790 176.300 -0.020 0.000 1.074 114 R CA 0.996 57.096 56.100 -0.001 0.000 0.991 114 R CB 0.073 30.368 30.300 -0.008 0.000 0.883 114 R HN 0.448 nan 8.270 nan 0.000 0.457 115 Q N 1.499 121.283 119.800 -0.027 0.000 2.188 115 Q HA 0.011 4.351 4.340 0.000 0.000 0.212 115 Q C -0.800 175.190 176.000 -0.015 0.000 0.846 115 Q CA 0.144 55.928 55.803 -0.031 0.000 0.989 115 Q CB 0.657 29.364 28.738 -0.051 0.000 1.114 115 Q HN 0.453 nan 8.270 nan 0.000 0.488 116 D N 0.896 121.292 120.400 -0.006 0.000 3.028 116 D HA -0.241 4.399 4.640 0.000 0.000 0.201 116 D C 0.182 176.482 176.300 0.001 0.000 1.273 116 D CA 0.544 54.544 54.000 -0.001 0.000 0.678 116 D CB -0.594 40.204 40.800 -0.004 0.000 0.910 116 D HN 0.331 nan 8.370 nan 0.000 0.390 117 R N -0.127 120.376 120.500 0.004 0.000 2.362 117 R HA 0.256 4.596 4.340 0.000 0.000 0.227 117 R C 0.793 177.102 176.300 0.015 0.000 0.905 117 R CA -0.366 55.740 56.100 0.011 0.000 1.067 117 R CB 0.738 31.045 30.300 0.012 0.000 1.078 117 R HN 0.333 nan 8.270 nan 0.000 0.516 118 L N 3.623 124.855 121.223 0.015 0.000 2.314 118 L HA 0.335 4.675 4.340 0.000 0.000 0.275 118 L C -0.800 176.068 176.870 -0.004 0.000 1.068 118 L CA -0.578 54.270 54.840 0.014 0.000 0.894 118 L CB 0.582 42.662 42.059 0.035 0.000 1.275 118 L HN 0.082 nan 8.230 nan 0.000 0.432 119 I N 4.677 125.245 120.570 -0.002 0.000 2.330 119 I HA 0.323 4.493 4.170 0.000 0.000 0.289 119 I C -0.790 175.325 176.117 -0.003 0.000 1.001 119 I CA -0.493 60.806 61.300 -0.002 0.000 1.193 119 I CB 1.389 39.397 38.000 0.013 0.000 1.345 119 I HN 0.251 nan 8.210 nan 0.000 0.461 120 V N 8.087 127.991 119.914 -0.018 0.000 2.532 120 V HA 0.787 4.907 4.120 0.000 0.000 0.295 120 V C -0.396 175.701 176.094 0.004 0.000 1.041 120 V CA -0.186 62.102 62.300 -0.021 0.000 0.926 120 V CB 1.749 33.533 31.823 -0.065 0.000 0.992 120 V HN 0.836 nan 8.190 nan 0.000 0.457 121 V N 4.245 124.177 119.914 0.030 0.000 3.040 121 V HA 0.728 4.848 4.120 0.000 0.000 0.312 121 V C -0.640 175.480 176.094 0.043 0.000 1.115 121 V CA -0.758 61.572 62.300 0.049 0.000 0.998 121 V CB 2.295 34.184 31.823 0.111 0.000 1.042 121 V HN 0.936 nan 8.190 nan 0.000 0.433 122 E N 2.077 122.295 120.200 0.031 0.000 2.200 122 E HA 0.448 4.798 4.350 0.000 0.000 0.283 122 E C -0.922 175.705 176.600 0.044 0.000 1.015 122 E CA -0.783 55.634 56.400 0.028 0.000 0.819 122 E CB 1.130 30.837 29.700 0.011 0.000 1.081 122 E HN 0.703 nan 8.360 nan 0.000 0.397 123 K N 1.684 122.120 120.400 0.060 0.000 6.478 123 K HA -0.215 4.105 4.320 0.000 0.000 0.706 123 K C -1.823 174.851 176.600 0.123 0.000 2.136 123 K CA 0.343 56.675 56.287 0.076 0.000 1.616 123 K CB -0.597 31.924 32.500 0.036 0.000 1.834 123 K HN 0.567 nan 8.250 nan 0.000 0.304 124 F N 3.910 123.856 119.950 -0.007 0.000 2.500 124 F HA 0.615 5.142 4.527 0.000 0.000 0.349 124 F C -0.690 175.109 175.800 -0.002 0.000 1.127 124 F CA -0.222 57.774 58.000 -0.007 0.000 0.998 124 F CB 1.527 40.521 39.000 -0.011 0.000 1.237 124 F HN 0.285 nan 8.300 nan 0.000 0.439 125 S N 4.791 120.547 115.700 0.093 0.000 2.537 125 S HA 0.721 5.191 4.470 0.000 0.000 0.270 125 S C -1.935 172.660 174.600 -0.007 0.000 1.142 125 S CA -0.570 57.710 58.200 0.133 0.000 0.870 125 S CB 1.521 64.780 63.200 0.098 0.000 1.112 125 S HN 0.650 nan 8.310 nan 0.000 0.466 126 V N 3.180 123.125 119.914 0.052 0.000 2.973 126 V HA 0.559 4.679 4.120 0.000 0.000 0.314 126 V C 0.840 176.944 176.094 0.016 0.000 1.066 126 V CA -0.285 62.022 62.300 0.011 0.000 1.021 126 V CB 1.643 33.492 31.823 0.044 0.000 1.076 126 V HN 1.038 nan 8.190 nan 0.000 0.462 127 E N 3.293 123.494 120.200 0.001 0.000 2.479 127 E HA 0.393 4.743 4.350 0.000 0.000 0.193 127 E C 0.165 176.772 176.600 0.011 0.000 1.049 127 E CA 0.702 57.103 56.400 0.003 0.000 0.870 127 E CB 0.577 30.273 29.700 -0.008 0.000 0.944 127 E HN 0.826 nan 8.360 nan 0.000 0.492 128 A N 1.280 124.110 122.820 0.016 0.000 2.583 128 A HA 0.466 4.786 4.320 0.000 0.000 0.292 128 A C -2.902 174.695 177.584 0.021 0.000 1.045 128 A CA -1.262 50.786 52.037 0.018 0.000 0.672 128 A CB 1.018 20.024 19.000 0.010 0.000 1.283 128 A HN -0.110 nan 8.150 nan 0.000 0.419 129 P HA 0.228 nan 4.420 nan 0.000 0.226 129 P C -0.900 176.402 177.300 0.004 0.000 1.783 129 P CA 0.419 63.529 63.100 0.016 0.000 0.980 129 P CB -0.188 31.522 31.700 0.017 0.000 1.967 130 K N 0.821 121.225 120.400 0.006 0.000 2.559 130 K HA 0.188 4.508 4.320 0.000 0.000 0.249 130 K C 1.231 177.833 176.600 0.003 0.000 0.958 130 K CA -0.139 56.149 56.287 0.001 0.000 0.901 130 K CB 1.396 33.897 32.500 0.002 0.000 1.124 130 K HN 0.119 nan 8.250 nan 0.000 0.437 131 T N -0.260 114.292 114.554 -0.003 0.000 2.721 131 T HA -0.252 4.098 4.350 0.000 0.000 0.268 131 T C 1.733 176.439 174.700 0.010 0.000 1.038 131 T CA 1.222 63.323 62.100 0.002 0.000 1.145 131 T CB 0.072 68.937 68.868 -0.004 0.000 0.858 131 T HN 0.497 nan 8.240 nan 0.000 0.459 132 K N 0.780 121.183 120.400 0.006 0.000 2.044 132 K HA -0.091 4.229 4.320 0.000 0.000 0.210 132 K C 2.348 178.952 176.600 0.007 0.000 1.049 132 K CA 1.520 57.811 56.287 0.007 0.000 0.927 132 K CB -0.441 32.061 32.500 0.003 0.000 0.713 132 K HN 0.408 nan 8.250 nan 0.000 0.443 133 L N 0.524 121.750 121.223 0.005 0.000 1.989 133 L HA -0.236 4.104 4.340 0.000 0.000 0.211 133 L C 2.544 179.417 176.870 0.005 0.000 1.071 133 L CA 0.813 55.653 54.840 0.000 0.000 0.749 133 L CB -0.647 41.411 42.059 -0.001 0.000 0.890 133 L HN 0.279 nan 8.230 nan 0.000 0.431 134 L N 0.502 121.739 121.223 0.023 0.000 2.042 134 L HA -0.168 4.172 4.340 0.000 0.000 0.210 134 L C 2.607 179.507 176.870 0.050 0.000 1.076 134 L CA 2.059 56.930 54.840 0.052 0.000 0.749 134 L CB -0.908 41.197 42.059 0.077 0.000 0.893 134 L HN 0.160 nan 8.230 nan 0.000 0.432 135 A N -1.090 121.751 122.820 0.035 0.000 1.908 135 A HA -0.244 4.076 4.320 0.000 0.000 0.218 135 A C 2.223 179.821 177.584 0.023 0.000 1.181 135 A CA 1.720 53.776 52.037 0.033 0.000 0.627 135 A CB -0.640 18.375 19.000 0.025 0.000 0.818 135 A HN 0.608 nan 8.150 nan 0.000 0.445 136 Q N -0.221 119.585 119.800 0.010 0.000 1.948 136 Q HA -0.228 4.112 4.340 0.000 0.000 0.205 136 Q C 2.154 178.148 176.000 -0.010 0.000 0.992 136 Q CA 2.129 57.931 55.803 -0.002 0.000 0.849 136 Q CB -0.576 28.155 28.738 -0.011 0.000 0.918 136 Q HN 0.761 nan 8.270 nan 0.000 0.421 137 K N 0.252 120.636 120.400 -0.028 0.000 2.052 137 K HA -0.200 4.120 4.320 0.000 0.000 0.215 137 K C 2.287 178.872 176.600 -0.025 0.000 1.053 137 K CA 1.674 57.919 56.287 -0.069 0.000 0.934 137 K CB -0.330 32.081 32.500 -0.149 0.000 0.717 137 K HN 0.154 nan 8.250 nan 0.000 0.450 138 L N 0.679 121.924 121.223 0.036 0.000 2.012 138 L HA -0.234 4.106 4.340 0.000 0.000 0.210 138 L C 2.777 179.671 176.870 0.041 0.000 1.073 138 L CA 1.739 56.623 54.840 0.073 0.000 0.748 138 L CB -0.618 41.496 42.059 0.092 0.000 0.891 138 L HN 0.332 nan 8.230 nan 0.000 0.431 139 K N 0.009 120.424 120.400 0.025 0.000 2.148 139 K HA -0.191 4.129 4.320 0.000 0.000 0.204 139 K C 1.603 178.207 176.600 0.007 0.000 1.050 139 K CA 1.477 57.774 56.287 0.017 0.000 0.942 139 K CB 0.034 32.542 32.500 0.013 0.000 0.724 139 K HN 0.261 nan 8.250 nan 0.000 0.446 140 D N 0.953 121.350 120.400 -0.004 0.000 2.078 140 D HA -0.169 4.471 4.640 0.000 0.000 0.193 140 D C 1.837 178.132 176.300 -0.009 0.000 0.990 140 D CA 1.486 55.477 54.000 -0.015 0.000 0.827 140 D CB -0.154 40.625 40.800 -0.034 0.000 0.975 140 D HN 0.337 nan 8.370 nan 0.000 0.451 141 M N -0.097 119.500 119.600 -0.005 0.000 2.700 141 M HA 0.172 4.652 4.480 0.000 0.000 0.249 141 M C 0.680 176.993 176.300 0.022 0.000 1.082 141 M CA 0.597 55.903 55.300 0.010 0.000 1.077 141 M CB -0.172 32.447 32.600 0.032 0.000 1.477 141 M HN -0.035 nan 8.290 nan 0.000 0.529 142 A N 1.778 124.610 122.820 0.021 0.000 2.648 142 A HA -0.124 4.196 4.320 0.000 0.000 0.297 142 A C -0.363 177.241 177.584 0.034 0.000 1.467 142 A CA 0.449 52.500 52.037 0.023 0.000 0.731 142 A CB -2.257 16.753 19.000 0.016 0.000 1.085 142 A HN 0.587 nan 8.150 nan 0.000 0.437 143 L N -1.060 120.190 121.223 0.044 0.000 2.381 143 L HA 0.667 5.007 4.340 0.000 0.000 0.268 143 L C 1.056 177.957 176.870 0.050 0.000 0.997 143 L CA -0.229 54.642 54.840 0.052 0.000 0.818 143 L CB 1.929 44.032 42.059 0.074 0.000 1.310 143 L HN 0.682 nan 8.230 nan 0.000 0.416 144 E N -0.603 119.626 120.200 0.049 0.000 2.489 144 E HA 0.105 4.455 4.350 0.000 0.000 0.208 144 E C -0.440 176.197 176.600 0.061 0.000 0.814 144 E CA -0.337 56.093 56.400 0.050 0.000 1.348 144 E CB 1.012 30.738 29.700 0.043 0.000 1.334 144 E HN 0.390 nan 8.360 nan 0.000 0.672 145 D N 1.976 122.419 120.400 0.071 0.000 2.454 145 D HA 0.305 4.945 4.640 0.000 0.000 0.247 145 D C -0.869 175.508 176.300 0.129 0.000 1.129 145 D CA -0.490 53.583 54.000 0.122 0.000 0.877 145 D CB 1.617 42.485 40.800 0.114 0.000 1.082 145 D HN 0.078 nan 8.370 nan 0.000 0.537 146 V N 1.019 120.963 119.914 0.050 0.000 3.181 146 V HA 0.445 4.565 4.120 0.000 0.000 0.308 146 V C 0.341 176.178 176.094 -0.429 0.000 1.214 146 V CA -0.968 61.279 62.300 -0.089 0.000 1.053 146 V CB 2.163 33.941 31.823 -0.075 0.000 1.069 146 V HN 0.347 nan 8.190 nan 0.000 0.441 147 L N 0.637 121.628 121.223 -0.387 0.000 2.537 147 L HA 0.442 4.782 4.340 0.000 0.000 0.224 147 L C 0.903 177.542 176.870 -0.385 0.000 1.065 147 L CA 0.532 55.057 54.840 -0.526 0.000 0.860 147 L CB 0.190 42.063 42.059 -0.311 0.000 1.086 147 L HN 0.805 nan 8.230 nan 0.000 0.482 148 I N 2.140 122.503 120.570 -0.346 0.000 6.390 148 I HA -0.281 3.889 4.170 0.000 0.000 0.126 148 I C 0.252 176.164 176.117 -0.341 0.000 1.533 148 I CA 0.788 61.811 61.300 -0.462 0.000 2.474 148 I CB -1.628 36.011 38.000 -0.602 0.000 2.913 148 I HN 0.253 nan 8.210 nan 0.000 0.284 149 I N 3.034 123.467 120.570 -0.228 0.000 2.297 149 I HA 0.342 4.512 4.170 0.000 0.000 0.291 149 I C 0.565 176.615 176.117 -0.111 0.000 1.033 149 I CA 0.080 61.293 61.300 -0.146 0.000 1.253 149 I CB 1.559 39.506 38.000 -0.089 0.000 1.396 149 I HN 0.393 nan 8.210 nan 0.000 0.476 150 T N 4.165 118.661 114.554 -0.096 0.000 2.944 150 T HA 0.488 4.838 4.350 0.000 0.000 0.284 150 T C 1.158 175.845 174.700 -0.022 0.000 1.010 150 T CA 0.198 62.267 62.100 -0.052 0.000 1.025 150 T CB 1.571 70.418 68.868 -0.034 0.000 1.079 150 T HN 0.810 nan 8.240 nan 0.000 0.516 151 G N 1.248 110.047 108.800 -0.002 0.000 2.604 151 G HA2 -0.145 3.815 3.960 0.000 0.000 0.216 151 G HA3 -0.145 3.815 3.960 0.000 0.000 0.216 151 G C 1.049 175.949 174.900 0.000 0.000 1.265 151 G CA 1.005 46.107 45.100 0.004 0.000 0.804 151 G HN 0.658 nan 8.290 nan 0.000 0.579 152 E N -0.383 119.819 120.200 0.003 0.000 2.498 152 E HA 0.275 4.625 4.350 0.000 0.000 0.203 152 E C 0.277 176.872 176.600 -0.009 0.000 1.013 152 E CA -0.480 55.919 56.400 -0.002 0.000 0.927 152 E CB -0.334 29.369 29.700 0.005 0.000 1.012 152 E HN 0.629 nan 8.360 nan 0.000 0.482 153 L N 0.270 121.488 121.223 -0.009 0.000 2.277 153 L HA -0.173 4.167 4.340 0.000 0.000 0.461 153 L C -0.732 176.144 176.870 0.010 0.000 1.003 153 L CA 0.327 55.160 54.840 -0.013 0.000 1.248 153 L CB -1.421 40.606 42.059 -0.053 0.000 1.025 153 L HN 0.078 nan 8.230 nan 0.000 0.523 154 D N 2.107 122.531 120.400 0.039 0.000 2.466 154 D HA 0.503 5.143 4.640 0.000 0.000 0.262 154 D C 0.526 176.873 176.300 0.079 0.000 1.177 154 D CA 0.381 54.414 54.000 0.055 0.000 1.035 154 D CB 0.892 41.734 40.800 0.071 0.000 1.105 154 D HN 0.769 nan 8.370 nan 0.000 0.551 155 E N -0.735 119.520 120.200 0.092 0.000 2.079 155 E HA -0.030 4.320 4.350 0.000 0.000 0.191 155 E C 1.497 178.199 176.600 0.170 0.000 0.961 155 E CA 0.624 57.107 56.400 0.139 0.000 0.823 155 E CB -0.299 29.463 29.700 0.103 0.000 0.789 155 E HN 0.418 nan 8.360 nan 0.000 0.459 156 N N 1.007 119.773 118.700 0.110 0.000 2.021 156 N HA -0.217 4.523 4.740 0.000 0.000 0.198 156 N C 1.847 177.416 175.510 0.097 0.000 1.041 156 N CA 1.385 54.487 53.050 0.086 0.000 0.862 156 N CB -0.786 37.739 38.487 0.064 0.000 1.048 156 N HN 0.181 nan 8.380 nan 0.000 0.427 157 L N 0.368 121.665 121.223 0.122 0.000 2.261 157 L HA -0.052 4.288 4.340 0.000 0.000 0.216 157 L C 1.982 178.939 176.870 0.145 0.000 1.114 157 L CA 1.192 56.112 54.840 0.134 0.000 0.777 157 L CB -0.571 41.582 42.059 0.158 0.000 0.910 157 L HN 0.170 nan 8.230 nan 0.000 0.440 158 F N -1.751 118.209 119.950 0.016 0.000 2.187 158 F HA -0.148 4.379 4.527 0.000 0.000 0.295 158 F C 1.920 177.728 175.800 0.015 0.000 1.091 158 F CA 0.868 58.871 58.000 0.006 0.000 1.308 158 F CB 0.072 39.075 39.000 0.005 0.000 1.030 158 F HN 0.045 nan 8.300 nan 0.000 0.487 159 L N 0.911 122.058 121.223 -0.126 0.000 2.093 159 L HA 0.080 4.420 4.340 0.000 0.000 0.208 159 L C 1.847 178.613 176.870 -0.175 0.000 1.085 159 L CA 1.213 55.911 54.840 -0.236 0.000 0.755 159 L CB -1.710 40.311 42.059 -0.064 0.000 0.904 159 L HN 0.179 nan 8.230 nan 0.000 0.435 160 A N -1.907 120.867 122.820 -0.076 0.000 2.325 160 A HA 0.405 4.725 4.320 0.000 0.000 0.260 160 A C 1.580 179.117 177.584 -0.079 0.000 1.133 160 A CA 0.735 52.743 52.037 -0.048 0.000 0.801 160 A CB -0.218 18.788 19.000 0.008 0.000 1.092 160 A HN 0.751 nan 8.150 nan 0.000 0.504 161 A N -1.017 121.779 122.820 -0.039 0.000 2.617 161 A HA -0.327 3.993 4.320 0.000 0.000 0.236 161 A C 1.904 179.450 177.584 -0.065 0.000 0.551 161 A CA 2.372 54.388 52.037 -0.036 0.000 1.144 161 A CB -1.942 17.041 19.000 -0.028 0.000 1.384 161 A HN 1.205 nan 8.150 nan 0.000 0.694 162 R N -0.123 120.277 120.500 -0.166 0.000 2.170 162 R HA -0.164 4.176 4.340 0.000 0.000 0.242 162 R C 1.950 178.208 176.300 -0.069 0.000 1.145 162 R CA 2.018 57.999 56.100 -0.198 0.000 0.984 162 R CB -0.268 29.804 30.300 -0.380 0.000 0.869 162 R HN 0.784 nan 8.270 nan 0.000 0.455 163 N N -0.475 118.199 118.700 -0.044 0.000 2.414 163 N HA -0.004 4.736 4.740 0.000 0.000 0.177 163 N C -0.502 175.037 175.510 0.049 0.000 1.062 163 N CA -0.055 52.996 53.050 0.002 0.000 0.890 163 N CB 0.345 38.825 38.487 -0.012 0.000 1.070 163 N HN 0.012 nan 8.380 nan 0.000 0.454 164 L N 2.089 123.337 121.223 0.041 0.000 2.597 164 L HA -0.045 4.295 4.340 0.000 0.000 0.271 164 L C 1.689 178.631 176.870 0.121 0.000 1.157 164 L CA 0.587 55.469 54.840 0.071 0.000 0.928 164 L CB 0.137 42.222 42.059 0.043 0.000 1.216 164 L HN 0.234 nan 8.230 nan 0.000 0.481 165 H N 3.698 122.795 119.070 0.045 0.000 2.415 165 H HA 0.057 4.613 4.556 0.000 0.000 0.297 165 H C 0.752 176.149 175.328 0.115 0.000 1.048 165 H CA 0.702 56.789 56.048 0.066 0.000 1.365 165 H CB 0.749 30.538 29.762 0.045 0.000 1.421 165 H HN 0.522 nan 8.280 nan 0.000 0.533 166 K N 1.297 121.691 120.400 -0.011 0.000 2.546 166 K HA 0.132 4.452 4.320 0.000 0.000 0.198 166 K C -0.390 176.295 176.600 0.141 0.000 1.028 166 K CA 0.033 56.315 56.287 -0.009 0.000 1.150 166 K CB 0.725 33.249 32.500 0.040 0.000 0.876 166 K HN 0.032 nan 8.250 nan 0.000 0.508 167 V N 0.357 120.332 119.914 0.102 0.000 3.087 167 V HA 0.325 4.445 4.120 0.000 0.000 0.306 167 V C -1.751 174.269 176.094 -0.123 0.000 1.187 167 V CA -0.879 61.402 62.300 -0.032 0.000 0.999 167 V CB 2.983 34.786 31.823 -0.034 0.000 1.049 167 V HN 0.104 nan 8.190 nan 0.000 0.431 168 D N 1.195 121.369 120.400 -0.377 0.000 2.602 168 D HA 0.685 5.325 4.640 0.000 0.000 0.236 168 D C -1.494 174.644 176.300 -0.271 0.000 1.209 168 D CA 0.019 53.840 54.000 -0.298 0.000 0.831 168 D CB 2.531 43.074 40.800 -0.429 0.000 1.478 168 D HN 0.747 nan 8.370 nan 0.000 0.438 169 V N -0.123 119.724 119.914 -0.111 0.000 2.760 169 V HA 0.928 5.048 4.120 0.000 0.000 0.309 169 V C -1.121 174.946 176.094 -0.045 0.000 1.077 169 V CA -0.642 61.599 62.300 -0.098 0.000 0.910 169 V CB 1.840 33.652 31.823 -0.018 0.000 1.008 169 V HN 0.494 nan 8.190 nan 0.000 0.424 170 R N 2.284 122.733 120.500 -0.085 0.000 2.795 170 R HA 0.601 4.941 4.340 0.000 0.000 0.275 170 R C -0.950 175.312 176.300 -0.064 0.000 0.981 170 R CA -0.267 55.794 56.100 -0.064 0.000 0.917 170 R CB 1.736 32.006 30.300 -0.051 0.000 1.202 170 R HN 1.148 nan 8.270 nan 0.000 0.469 171 D N 0.825 121.188 120.400 -0.060 0.000 2.344 171 D HA 0.280 4.920 4.640 0.000 0.000 0.244 171 D C 0.754 177.039 176.300 -0.025 0.000 1.134 171 D CA -0.074 53.899 54.000 -0.044 0.000 0.930 171 D CB 1.247 42.018 40.800 -0.048 0.000 1.175 171 D HN 0.456 nan 8.370 nan 0.000 0.437 172 A N 1.709 124.522 122.820 -0.012 0.000 1.859 172 A HA -0.187 4.133 4.320 0.000 0.000 0.217 172 A C 2.140 179.734 177.584 0.016 0.000 1.198 172 A CA 2.508 54.548 52.037 0.005 0.000 0.629 172 A CB -1.804 17.204 19.000 0.015 0.000 0.830 172 A HN 0.872 nan 8.150 nan 0.000 0.446 173 T N -2.141 112.422 114.554 0.015 0.000 3.320 173 T HA 0.244 4.594 4.350 0.000 0.000 0.262 173 T C 1.217 175.933 174.700 0.026 0.000 1.187 173 T CA 1.302 63.417 62.100 0.024 0.000 1.038 173 T CB -0.491 68.385 68.868 0.014 0.000 0.939 173 T HN 0.468 nan 8.240 nan 0.000 0.550 174 G N 0.984 109.795 108.800 0.018 0.000 2.726 174 G HA2 0.324 4.284 3.960 0.000 0.000 0.221 174 G HA3 0.324 4.284 3.960 0.000 0.000 0.221 174 G C 0.451 175.382 174.900 0.052 0.000 1.327 174 G CA -0.214 44.900 45.100 0.022 0.000 0.884 174 G HN 0.753 nan 8.290 nan 0.000 0.581 175 I N 2.066 122.656 120.570 0.033 0.000 3.494 175 I HA -0.240 3.930 4.170 0.000 0.000 0.126 175 I C -1.151 175.011 176.117 0.075 0.000 0.972 175 I CA 0.699 62.021 61.300 0.037 0.000 2.750 175 I CB -0.287 37.733 38.000 0.032 0.000 1.121 175 I HN 0.618 nan 8.210 nan 0.000 0.344 176 D N 7.533 127.955 120.400 0.036 0.000 2.575 176 D HA 0.568 5.208 4.640 0.000 0.000 0.236 176 D C -2.140 174.099 176.300 -0.101 0.000 1.075 176 D CA -1.823 52.185 54.000 0.014 0.000 0.860 176 D CB 1.856 42.624 40.800 -0.054 0.000 1.475 176 D HN 0.074 nan 8.370 nan 0.000 0.474 177 P HA -0.289 nan 4.420 nan 0.000 0.217 177 P C 1.508 178.720 177.300 -0.147 0.000 1.162 177 P CA 1.204 64.228 63.100 -0.126 0.000 0.901 177 P CB 0.145 31.798 31.700 -0.078 0.000 0.793 178 V N -0.362 119.384 119.914 -0.280 0.000 2.302 178 V HA -0.178 3.942 4.120 0.000 0.000 0.243 178 V C 2.398 178.434 176.094 -0.096 0.000 1.036 178 V CA 2.594 64.779 62.300 -0.192 0.000 1.020 178 V CB -1.422 30.256 31.823 -0.241 0.000 0.657 178 V HN 0.257 nan 8.190 nan 0.000 0.453 179 S N -0.136 115.517 115.700 -0.078 0.000 2.420 179 S HA -0.203 4.267 4.470 0.000 0.000 0.237 179 S C 2.025 176.731 174.600 0.177 0.000 1.023 179 S CA 2.084 60.360 58.200 0.127 0.000 0.991 179 S CB -0.915 62.385 63.200 0.166 0.000 0.792 179 S HN 0.610 nan 8.310 nan 0.000 0.488 180 L N -0.091 121.163 121.223 0.051 0.000 2.362 180 L HA 0.069 4.409 4.340 0.000 0.000 0.219 180 L C 2.088 178.999 176.870 0.068 0.000 1.134 180 L CA 1.056 55.927 54.840 0.052 0.000 0.807 180 L CB -0.262 41.800 42.059 0.005 0.000 0.927 180 L HN 0.441 nan 8.230 nan 0.000 0.447 181 I N -1.645 118.953 120.570 0.047 0.000 2.947 181 I HA -0.024 4.146 4.170 0.000 0.000 0.263 181 I C 2.607 178.727 176.117 0.005 0.000 1.130 181 I CA 0.647 61.962 61.300 0.025 0.000 1.448 181 I CB -0.328 37.675 38.000 0.004 0.000 1.222 181 I HN 0.029 nan 8.210 nan 0.000 0.453 182 A N 1.498 124.287 122.820 -0.053 0.000 2.009 182 A HA -0.193 4.128 4.320 0.000 0.000 0.222 182 A C 0.797 178.147 177.584 -0.389 0.000 1.175 182 A CA 1.581 53.456 52.037 -0.269 0.000 0.651 182 A CB -0.973 17.753 19.000 -0.457 0.000 0.815 182 A HN 0.315 nan 8.150 nan 0.000 0.459 183 F N -0.959 118.964 119.950 -0.045 0.000 2.425 183 F HA 0.314 4.841 4.527 0.000 0.000 0.331 183 F C 1.143 176.922 175.800 -0.036 0.000 1.085 183 F CA -0.854 57.119 58.000 -0.045 0.000 1.028 183 F CB 0.737 39.708 39.000 -0.050 0.000 1.177 183 F HN -0.023 nan 8.300 nan 0.000 0.487 184 D N 0.713 121.198 120.400 0.143 0.000 2.149 184 D HA -0.111 4.529 4.640 0.000 0.000 0.198 184 D C 0.391 176.730 176.300 0.066 0.000 0.990 184 D CA 1.723 55.765 54.000 0.070 0.000 0.839 184 D CB 0.265 41.098 40.800 0.055 0.000 0.948 184 D HN 0.294 nan 8.370 nan 0.000 0.460 185 K N -0.420 120.031 120.400 0.085 0.000 2.527 185 K HA 0.402 4.722 4.320 0.000 0.000 0.260 185 K C -1.235 175.383 176.600 0.030 0.000 0.937 185 K CA -0.715 55.600 56.287 0.047 0.000 0.826 185 K CB 3.332 35.851 32.500 0.032 0.000 1.359 185 K HN -0.151 nan 8.250 nan 0.000 0.434 186 V N 2.579 122.497 119.914 0.007 0.000 2.487 186 V HA 0.291 4.411 4.120 0.000 0.000 0.298 186 V C 0.332 176.397 176.094 -0.049 0.000 1.028 186 V CA -0.412 61.865 62.300 -0.038 0.000 0.860 186 V CB 1.594 33.409 31.823 -0.012 0.000 0.991 186 V HN 0.601 nan 8.190 nan 0.000 0.427 187 V N 5.986 125.838 119.914 -0.102 0.000 2.300 187 V HA 0.233 4.353 4.120 0.000 0.000 0.233 187 V C 1.147 177.202 176.094 -0.065 0.000 1.052 187 V CA 1.337 63.587 62.300 -0.083 0.000 1.026 187 V CB -0.467 31.269 31.823 -0.144 0.000 0.661 187 V HN 1.122 nan 8.190 nan 0.000 0.470 188 M N 0.737 120.275 119.600 -0.103 0.000 4.045 188 M HA -0.152 4.328 4.480 0.000 0.000 0.157 188 M C -0.176 176.111 176.300 -0.022 0.000 1.532 188 M CA 0.566 55.833 55.300 -0.055 0.000 1.097 188 M CB -0.518 32.068 32.600 -0.023 0.000 1.346 188 M HN 0.570 nan 8.290 nan 0.000 0.192 189 T N 3.562 118.111 114.554 -0.009 0.000 2.806 189 T HA 0.728 5.078 4.350 0.000 0.000 0.290 189 T C 1.263 175.967 174.700 0.008 0.000 0.966 189 T CA 0.097 62.210 62.100 0.022 0.000 1.060 189 T CB 1.487 70.387 68.868 0.053 0.000 0.927 189 T HN 1.130 nan 8.240 nan 0.000 0.485 190 A N 4.074 126.895 122.820 0.000 0.000 1.969 190 A HA -0.247 4.073 4.320 0.000 0.000 0.223 190 A C 2.012 179.598 177.584 0.002 0.000 1.218 190 A CA 2.778 54.809 52.037 -0.011 0.000 0.667 190 A CB -1.519 17.473 19.000 -0.013 0.000 0.826 190 A HN 1.036 nan 8.150 nan 0.000 0.472 191 D N -0.571 119.836 120.400 0.012 0.000 2.248 191 D HA -0.186 4.454 4.640 0.000 0.000 0.191 191 D C 1.669 177.978 176.300 0.016 0.000 1.013 191 D CA 2.436 56.446 54.000 0.016 0.000 0.883 191 D CB -0.236 40.578 40.800 0.023 0.000 0.915 191 D HN 0.489 nan 8.370 nan 0.000 0.448 192 A N -1.186 121.644 122.820 0.015 0.000 2.167 192 A HA 0.229 4.549 4.320 0.000 0.000 0.208 192 A C 2.343 179.949 177.584 0.036 0.000 1.198 192 A CA 0.422 52.471 52.037 0.020 0.000 0.863 192 A CB 0.168 19.173 19.000 0.009 0.000 0.904 192 A HN 0.154 nan 8.150 nan 0.000 0.484 193 V N 0.799 120.731 119.914 0.030 0.000 2.295 193 V HA -0.263 3.857 4.120 0.000 0.000 0.246 193 V C 2.464 178.602 176.094 0.073 0.000 1.049 193 V CA 2.305 64.637 62.300 0.053 0.000 1.024 193 V CB -0.631 31.176 31.823 -0.026 0.000 0.648 193 V HN 0.639 nan 8.190 nan 0.000 0.447 194 K N -0.268 120.156 120.400 0.040 0.000 2.089 194 K HA -0.286 4.035 4.320 0.000 0.000 0.210 194 K C 2.282 178.914 176.600 0.053 0.000 1.048 194 K CA 2.029 58.342 56.287 0.044 0.000 0.926 194 K CB -0.151 32.364 32.500 0.026 0.000 0.714 194 K HN 0.528 nan 8.250 nan 0.000 0.448 195 Q N -0.237 119.590 119.800 0.046 0.000 2.079 195 Q HA -0.119 4.221 4.340 0.000 0.000 0.200 195 Q C 2.157 178.188 176.000 0.053 0.000 0.974 195 Q CA 1.330 57.158 55.803 0.042 0.000 0.840 195 Q CB 0.109 28.865 28.738 0.030 0.000 0.898 195 Q HN 0.192 nan 8.270 nan 0.000 0.430 196 V N 0.617 120.575 119.914 0.074 0.000 2.488 196 V HA -0.188 3.932 4.120 0.000 0.000 0.246 196 V C 2.038 178.186 176.094 0.089 0.000 1.046 196 V CA 1.408 63.756 62.300 0.080 0.000 1.053 196 V CB -0.229 31.657 31.823 0.106 0.000 0.679 196 V HN 0.287 nan 8.190 nan 0.000 0.458 197 E N 0.819 121.109 120.200 0.149 0.000 2.072 197 E HA -0.336 4.014 4.350 0.000 0.000 0.218 197 E C 2.133 178.777 176.600 0.073 0.000 1.051 197 E CA 2.598 59.091 56.400 0.155 0.000 0.880 197 E CB -0.328 29.457 29.700 0.141 0.000 0.783 197 E HN 0.643 nan 8.360 nan 0.000 0.473 198 E N -0.809 119.426 120.200 0.058 0.000 2.077 198 E HA -0.193 4.157 4.350 0.000 0.000 0.193 198 E C 2.181 178.798 176.600 0.029 0.000 0.989 198 E CA 1.245 57.668 56.400 0.038 0.000 0.800 198 E CB -0.173 29.547 29.700 0.033 0.000 0.746 198 E HN 0.305 nan 8.360 nan 0.000 0.452 199 M N 0.065 119.683 119.600 0.032 0.000 2.255 199 M HA -0.253 4.227 4.480 0.000 0.000 0.260 199 M C 1.876 178.188 176.300 0.020 0.000 1.069 199 M CA 1.527 56.845 55.300 0.030 0.000 1.089 199 M CB -0.159 32.463 32.600 0.037 0.000 1.269 199 M HN 0.209 nan 8.290 nan 0.000 0.434 200 L N 0.002 121.223 121.223 -0.004 0.000 2.083 200 L HA -0.046 4.294 4.340 0.000 0.000 0.209 200 L C 1.416 178.272 176.870 -0.022 0.000 1.083 200 L CA 1.301 56.122 54.840 -0.032 0.000 0.752 200 L CB -2.220 39.779 42.059 -0.100 0.000 0.899 200 L HN 0.636 nan 8.230 nan 0.000 0.433 201 A N 0.000 122.813 122.820 -0.011 0.000 2.254 201 A HA 0.000 4.320 4.320 0.000 0.000 0.244 201 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 201 A CB 0.000 19.003 19.000 0.005 0.000 0.831 201 A HN 0.000 nan 8.150 nan 0.000 0.486