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 1b8o_1_A DATA FIRST_RESID 3 DATA SEQUENCE NGYTYEDYQD TAKWLLSHTE QRPQVAVICG SGLGGLVNKL TQAQTFDYSE DATA SEQUENCE IPNFPESTVP GHAGRLVFGI LNGRACVMMQ GRFHMYEGYP FWKVTFPVRV DATA SEQUENCE FRLLGVETLV VTNAAGGLNP NFEVGDIMLI RDHINLPGFS GENPLRGPNE DATA SEQUENCE ERFGVRFPAM SDAYDRDMRQ KAHSTWKQMG EQRELQEGTY VMLGGPNFET DATA SEQUENCE VAECRLLRNL GADAVGMSTV PEVIVARHCG LRVFGFSLIT NKVIMDYESQ DATA SEQUENCE GKANHEEVLE AGKQAAQKLE QFVSLLMASI 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 174.522 175.510 -1.646 0.000 1.280 3 N CA 0.000 52.510 53.050 -0.900 0.000 0.885 3 N CB 0.000 38.332 38.487 -0.258 0.000 1.341 4 G N -1.335 106.546 108.800 -1.532 0.000 4.260 4 G HA2 0.135 4.095 3.960 0.000 0.000 0.164 4 G HA3 0.135 4.095 3.960 0.000 0.000 0.164 4 G C -1.394 173.051 174.900 -0.759 0.000 0.955 4 G CA -0.108 44.164 45.100 -1.379 0.000 0.797 4 G HN 0.307 nan 8.290 nan 0.000 0.516 5 Y N 2.625 122.698 120.300 -0.379 0.000 2.334 5 Y HA 0.551 5.101 4.550 0.000 0.000 0.328 5 Y C 1.159 177.047 175.900 -0.020 0.000 1.130 5 Y CA -0.552 57.433 58.100 -0.191 0.000 1.163 5 Y CB 1.434 39.710 38.460 -0.307 0.000 1.207 5 Y HN 0.094 nan 8.280 nan 0.000 0.471 6 T N -1.188 113.476 114.554 0.185 0.000 2.874 6 T HA 0.075 4.425 4.350 0.000 0.000 0.281 6 T C 0.834 175.780 174.700 0.410 0.000 0.994 6 T CA -0.435 61.807 62.100 0.237 0.000 1.015 6 T CB 0.568 69.525 68.868 0.149 0.000 1.028 6 T HN 0.670 nan 8.240 nan 0.000 0.523 7 Y N 1.223 121.711 120.300 0.314 0.000 2.165 7 Y HA -0.100 4.450 4.550 0.000 0.000 0.286 7 Y C 2.312 178.397 175.900 0.309 0.000 1.155 7 Y CA 2.006 60.317 58.100 0.352 0.000 1.164 7 Y CB -0.431 38.066 38.460 0.062 0.000 0.978 7 Y HN 0.777 nan 8.280 nan 0.000 0.513 8 E N 0.312 120.659 120.200 0.244 0.000 2.160 8 E HA -0.187 4.163 4.350 0.000 0.000 0.195 8 E C 1.779 178.431 176.600 0.086 0.000 0.991 8 E CA 1.452 57.931 56.400 0.131 0.000 0.810 8 E CB -0.347 29.435 29.700 0.136 0.000 0.742 8 E HN 0.527 nan 8.360 nan 0.000 0.466 9 D N -0.521 119.935 120.400 0.093 0.000 2.117 9 D HA -0.167 4.473 4.640 0.000 0.000 0.197 9 D C 1.739 178.060 176.300 0.035 0.000 0.987 9 D CA 1.089 55.108 54.000 0.033 0.000 0.829 9 D CB -0.347 40.448 40.800 -0.009 0.000 0.961 9 D HN 0.319 nan 8.370 nan 0.000 0.460 10 Y N 1.298 121.634 120.300 0.059 0.000 2.200 10 Y HA -0.114 4.436 4.550 0.000 0.000 0.290 10 Y C 2.702 178.531 175.900 -0.119 0.000 1.137 10 Y CA 0.959 58.994 58.100 -0.108 0.000 1.163 10 Y CB -0.438 37.938 38.460 -0.139 0.000 0.988 10 Y HN -0.004 nan 8.280 nan 0.000 0.518 11 Q N 0.110 119.911 119.800 0.002 0.000 2.061 11 Q HA -0.219 4.121 4.340 0.000 0.000 0.204 11 Q C 1.709 177.746 176.000 0.063 0.000 0.984 11 Q CA 1.692 57.481 55.803 -0.023 0.000 0.846 11 Q CB -0.211 28.496 28.738 -0.053 0.000 0.902 11 Q HN 0.481 nan 8.270 nan 0.000 0.421 12 D N -0.353 120.095 120.400 0.081 0.000 2.116 12 D HA -0.140 4.500 4.640 0.000 0.000 0.193 12 D C 1.892 178.286 176.300 0.157 0.000 0.998 12 D CA 1.663 55.730 54.000 0.112 0.000 0.836 12 D CB -0.387 40.468 40.800 0.091 0.000 0.951 12 D HN 0.203 nan 8.370 nan 0.000 0.449 13 T N 0.700 115.345 114.554 0.151 0.000 2.708 13 T HA -0.107 4.243 4.350 0.000 0.000 0.266 13 T C 1.998 176.827 174.700 0.215 0.000 1.037 13 T CA 1.585 63.796 62.100 0.185 0.000 1.146 13 T CB -0.327 68.693 68.868 0.254 0.000 0.865 13 T HN 0.208 nan 8.240 nan 0.000 0.435 14 A N 2.078 124.991 122.820 0.155 0.000 1.877 14 A HA -0.141 4.179 4.320 0.000 0.000 0.216 14 A C 2.272 179.951 177.584 0.158 0.000 1.186 14 A CA 1.320 53.450 52.037 0.156 0.000 0.620 14 A CB -0.323 18.740 19.000 0.105 0.000 0.822 14 A HN 0.248 nan 8.150 nan 0.000 0.443 15 K N -1.345 119.141 120.400 0.144 0.000 2.147 15 K HA -0.194 4.126 4.320 0.000 0.000 0.205 15 K C 1.654 178.344 176.600 0.150 0.000 1.049 15 K CA 1.283 57.643 56.287 0.121 0.000 0.936 15 K CB -0.625 31.939 32.500 0.108 0.000 0.722 15 K HN 0.788 nan 8.250 nan 0.000 0.446 16 W N 1.866 123.183 121.300 0.028 0.000 2.355 16 W HA -0.140 4.520 4.660 0.000 0.000 0.309 16 W C 1.805 178.321 176.519 -0.006 0.000 1.206 16 W CA 1.300 58.657 57.345 0.020 0.000 1.284 16 W CB -0.273 29.145 29.460 -0.070 0.000 1.145 16 W HN -0.067 nan 8.180 nan 0.000 0.502 17 L N 0.050 121.411 121.223 0.229 0.000 2.017 17 L HA -0.252 4.088 4.340 0.000 0.000 0.208 17 L C 2.538 179.322 176.870 -0.142 0.000 1.073 17 L CA 1.303 56.126 54.840 -0.028 0.000 0.745 17 L CB -1.128 41.031 42.059 0.167 0.000 0.894 17 L HN 0.030 nan 8.230 nan 0.000 0.432 18 L N -0.320 120.886 121.223 -0.029 0.000 2.127 18 L HA -0.210 4.130 4.340 0.000 0.000 0.211 18 L C 2.646 179.454 176.870 -0.104 0.000 1.089 18 L CA 1.569 56.378 54.840 -0.052 0.000 0.757 18 L CB -0.544 41.520 42.059 0.008 0.000 0.899 18 L HN 0.426 nan 8.230 nan 0.000 0.434 19 S N -2.655 112.971 115.700 -0.123 0.000 2.558 19 S HA -0.068 4.402 4.470 0.000 0.000 0.217 19 S C 1.328 175.709 174.600 -0.365 0.000 0.975 19 S CA 0.115 58.195 58.200 -0.200 0.000 0.912 19 S CB -0.222 62.870 63.200 -0.180 0.000 0.776 19 S HN 0.471 nan 8.310 nan 0.000 0.526 20 H N 0.442 119.264 119.070 -0.415 0.000 2.652 20 H HA 0.457 5.013 4.556 0.000 0.000 0.274 20 H C 0.205 175.473 175.328 -0.100 0.000 1.021 20 H CA 0.485 56.323 56.048 -0.349 0.000 1.187 20 H CB 0.985 30.336 29.762 -0.684 0.000 1.505 20 H HN 0.402 nan 8.280 nan 0.000 0.530 21 T N -0.585 113.914 114.554 -0.092 0.000 2.889 21 T HA 0.094 4.444 4.350 0.000 0.000 0.315 21 T C 0.420 175.030 174.700 -0.149 0.000 1.291 21 T CA -0.697 61.333 62.100 -0.116 0.000 1.028 21 T CB 1.459 70.181 68.868 -0.244 0.000 1.235 21 T HN 0.317 nan 8.240 nan 0.000 0.491 22 E N 2.190 122.323 120.200 -0.111 0.000 2.385 22 E HA 0.046 4.396 4.350 0.000 0.000 0.194 22 E C 0.037 176.599 176.600 -0.064 0.000 1.013 22 E CA 0.137 56.489 56.400 -0.079 0.000 0.866 22 E CB 0.147 29.814 29.700 -0.055 0.000 0.832 22 E HN 0.526 nan 8.360 nan 0.000 0.500 23 Q N 1.373 121.123 119.800 -0.083 0.000 2.330 23 Q HA 0.111 4.451 4.340 0.000 0.000 0.279 23 Q C -0.133 175.880 176.000 0.021 0.000 1.024 23 Q CA 0.482 56.280 55.803 -0.008 0.000 0.900 23 Q CB 0.713 29.484 28.738 0.056 0.000 1.221 23 Q HN 0.078 nan 8.270 nan 0.000 0.396 24 R N 3.190 123.736 120.500 0.077 0.000 2.513 24 R HA 0.321 4.661 4.340 0.000 0.000 0.283 24 R C -2.326 174.039 176.300 0.108 0.000 1.535 24 R CA -1.738 54.415 56.100 0.090 0.000 1.315 24 R CB 0.843 31.172 30.300 0.047 0.000 1.163 24 R HN 0.457 nan 8.270 nan 0.000 0.573 25 P HA 0.043 nan 4.420 nan 0.000 0.271 25 P C 0.001 177.324 177.300 0.038 0.000 1.216 25 P CA -0.049 63.103 63.100 0.087 0.000 0.776 25 P CB 0.954 32.688 31.700 0.058 0.000 0.881 26 Q N 0.870 120.676 119.800 0.009 0.000 2.350 26 Q HA 0.271 4.611 4.340 0.000 0.000 0.225 26 Q C -0.182 175.806 176.000 -0.020 0.000 0.878 26 Q CA 0.053 55.858 55.803 0.003 0.000 0.935 26 Q CB 0.489 29.230 28.738 0.006 0.000 1.099 26 Q HN 0.154 nan 8.270 nan 0.000 0.527 27 V N 0.975 120.859 119.914 -0.049 0.000 2.789 27 V HA 0.819 4.939 4.120 0.000 0.000 0.311 27 V C -0.911 175.086 176.094 -0.163 0.000 1.073 27 V CA -0.699 61.557 62.300 -0.073 0.000 0.921 27 V CB 1.745 33.539 31.823 -0.049 0.000 1.009 27 V HN 0.300 nan 8.190 nan 0.000 0.426 28 A N 3.618 126.321 122.820 -0.197 0.000 2.355 28 A HA 0.922 5.242 4.320 0.000 0.000 0.317 28 A C -1.110 176.361 177.584 -0.189 0.000 1.094 28 A CA -0.584 51.232 52.037 -0.368 0.000 0.764 28 A CB 1.791 20.406 19.000 -0.641 0.000 1.230 28 A HN 0.725 nan 8.150 nan 0.000 0.448 29 V N 3.441 123.247 119.914 -0.180 0.000 2.487 29 V HA 0.402 4.522 4.120 0.000 0.000 0.298 29 V C -0.438 175.619 176.094 -0.062 0.000 1.028 29 V CA -0.242 62.006 62.300 -0.087 0.000 0.860 29 V CB 1.573 33.362 31.823 -0.055 0.000 0.991 29 V HN 0.756 nan 8.190 nan 0.000 0.427 30 I N 3.711 124.249 120.570 -0.054 0.000 2.312 30 I HA 0.336 4.506 4.170 0.000 0.000 0.290 30 I C -0.292 175.779 176.117 -0.077 0.000 1.008 30 I CA -0.180 61.098 61.300 -0.038 0.000 1.226 30 I CB 1.181 39.152 38.000 -0.048 0.000 1.371 30 I HN 0.538 nan 8.210 nan 0.000 0.468 31 C N 5.826 125.099 119.300 -0.045 0.000 2.325 31 C HA 0.530 4.990 4.460 0.000 0.000 0.347 31 C C 1.296 176.246 174.990 -0.066 0.000 1.263 31 C CA -0.576 58.407 59.018 -0.059 0.000 1.806 31 C CB -0.171 27.545 27.740 -0.039 0.000 2.405 31 C HN 0.947 nan 8.230 nan 0.000 0.537 32 G N 2.306 111.068 108.800 -0.064 0.000 2.508 32 G HA2 0.353 4.313 3.960 0.000 0.000 0.278 32 G HA3 0.353 4.313 3.960 0.000 0.000 0.278 32 G C -0.062 174.747 174.900 -0.151 0.000 1.389 32 G CA -0.327 44.773 45.100 -0.000 0.000 1.050 32 G HN 0.737 nan 8.290 nan 0.000 0.522 33 S N -0.410 115.291 115.700 0.002 0.000 2.596 33 S HA 0.358 4.828 4.470 0.000 0.000 0.298 33 S C 1.392 175.968 174.600 -0.040 0.000 1.255 33 S CA 1.039 59.231 58.200 -0.014 0.000 1.083 33 S CB 0.191 63.611 63.200 0.367 0.000 0.837 33 S HN 1.921 nan 8.310 nan 0.000 0.499 34 G N 2.907 111.647 108.800 -0.099 0.000 2.155 34 G HA2 -0.236 3.724 3.960 0.000 0.000 0.257 34 G HA3 -0.236 3.724 3.960 0.000 0.000 0.257 34 G C 0.318 175.200 174.900 -0.030 0.000 0.983 34 G CA 0.281 45.350 45.100 -0.052 0.000 0.676 34 G HN 0.674 nan 8.290 nan 0.000 0.528 35 L N 0.191 121.384 121.223 -0.050 0.000 2.910 35 L HA 0.336 4.676 4.340 0.000 0.000 0.252 35 L C 2.408 179.267 176.870 -0.018 0.000 1.195 35 L CA 0.398 55.233 54.840 -0.007 0.000 1.003 35 L CB 0.222 42.286 42.059 0.009 0.000 1.328 35 L HN 0.212 nan 8.230 nan 0.000 0.540 36 G N 0.333 109.107 108.800 -0.044 0.000 2.498 36 G HA2 -0.183 3.777 3.960 0.000 0.000 0.219 36 G HA3 -0.183 3.777 3.960 0.000 0.000 0.219 36 G C 1.477 176.373 174.900 -0.007 0.000 1.119 36 G CA 0.717 45.797 45.100 -0.033 0.000 0.766 36 G HN 0.486 nan 8.290 nan 0.000 0.552 37 G N 0.594 109.397 108.800 0.004 0.000 2.625 37 G HA2 -0.041 3.919 3.960 0.000 0.000 0.214 37 G HA3 -0.041 3.919 3.960 0.000 0.000 0.214 37 G C 1.535 176.450 174.900 0.025 0.000 1.132 37 G CA 0.032 45.140 45.100 0.015 0.000 0.782 37 G HN 0.453 nan 8.290 nan 0.000 0.538 38 L N 0.874 122.117 121.223 0.033 0.000 2.456 38 L HA -0.046 4.294 4.340 0.000 0.000 0.224 38 L C 2.720 179.606 176.870 0.028 0.000 1.148 38 L CA 0.555 55.422 54.840 0.046 0.000 0.825 38 L CB -0.101 41.995 42.059 0.061 0.000 0.937 38 L HN 0.305 nan 8.230 nan 0.000 0.450 39 V N -4.536 115.387 119.914 0.014 0.000 3.406 39 V HA 0.042 4.162 4.120 0.000 0.000 0.263 39 V C 1.887 177.987 176.094 0.010 0.000 1.172 39 V CA 0.673 62.978 62.300 0.008 0.000 1.140 39 V CB -0.524 31.301 31.823 0.002 0.000 0.784 39 V HN 0.310 nan 8.190 nan 0.000 0.467 40 N N 1.970 120.677 118.700 0.012 0.000 2.137 40 N HA -0.135 4.605 4.740 0.000 0.000 0.190 40 N C 1.490 177.006 175.510 0.010 0.000 1.017 40 N CA 1.683 54.739 53.050 0.010 0.000 0.859 40 N CB -0.331 38.163 38.487 0.012 0.000 1.002 40 N HN 0.540 nan 8.380 nan 0.000 0.428 41 K N 0.225 120.632 120.400 0.012 0.000 2.397 41 K HA 0.194 4.514 4.320 0.000 0.000 0.202 41 K C 0.075 176.681 176.600 0.010 0.000 1.022 41 K CA -0.171 56.122 56.287 0.010 0.000 1.141 41 K CB 0.349 32.856 32.500 0.011 0.000 0.857 41 K HN 0.197 nan 8.250 nan 0.000 0.514 42 L N 2.319 123.549 121.223 0.012 0.000 2.416 42 L HA 0.033 4.373 4.340 0.000 0.000 0.272 42 L C 0.942 177.821 176.870 0.015 0.000 1.161 42 L CA 0.116 54.964 54.840 0.015 0.000 0.845 42 L CB 0.555 42.625 42.059 0.019 0.000 1.119 42 L HN 0.121 nan 8.230 nan 0.000 0.464 43 T N -0.469 114.095 114.554 0.016 0.000 2.945 43 T HA 0.313 4.663 4.350 0.000 0.000 0.286 43 T C 0.061 174.773 174.700 0.019 0.000 1.025 43 T CA -0.714 61.394 62.100 0.013 0.000 1.039 43 T CB 1.587 70.460 68.868 0.009 0.000 1.068 43 T HN 0.668 nan 8.240 nan 0.000 0.497 44 Q N -0.633 119.175 119.800 0.012 0.000 2.457 44 Q HA -0.192 4.148 4.340 0.000 0.000 0.283 44 Q C 0.269 176.284 176.000 0.025 0.000 1.234 44 Q CA 0.388 56.198 55.803 0.012 0.000 0.877 44 Q CB -2.149 26.597 28.738 0.014 0.000 1.250 44 Q HN 1.081 nan 8.270 nan 0.000 0.481 45 A N 1.095 123.929 122.820 0.023 0.000 2.462 45 A HA 0.354 4.674 4.320 0.000 0.000 0.243 45 A C 0.184 177.777 177.584 0.015 0.000 1.076 45 A CA 0.288 52.348 52.037 0.038 0.000 0.773 45 A CB 0.705 19.721 19.000 0.026 0.000 1.010 45 A HN 0.358 nan 8.150 nan 0.000 0.493 46 Q N 1.197 121.023 119.800 0.044 0.000 2.274 46 Q HA 0.484 4.824 4.340 0.000 0.000 0.268 46 Q C -1.203 174.758 176.000 -0.064 0.000 1.015 46 Q CA -0.364 55.399 55.803 -0.066 0.000 0.775 46 Q CB 1.677 30.349 28.738 -0.110 0.000 1.256 46 Q HN 0.687 nan 8.270 nan 0.000 0.442 47 T N 3.660 118.096 114.554 -0.196 0.000 2.859 47 T HA 0.606 4.957 4.350 0.000 0.000 0.281 47 T C -1.108 173.396 174.700 -0.326 0.000 1.005 47 T CA -0.188 61.834 62.100 -0.129 0.000 1.025 47 T CB 0.425 69.258 68.868 -0.059 0.000 0.977 47 T HN 0.369 nan 8.240 nan 0.000 0.458 48 F N 1.582 121.630 119.950 0.163 0.000 2.536 48 F HA 0.330 4.857 4.527 0.000 0.000 0.322 48 F C 0.283 176.129 175.800 0.077 0.000 1.144 48 F CA -1.230 56.869 58.000 0.165 0.000 0.924 48 F CB 1.376 40.536 39.000 0.266 0.000 1.181 48 F HN 0.395 nan 8.300 nan 0.000 0.438 49 D N 1.903 122.428 120.400 0.207 0.000 2.372 49 D HA -0.009 4.631 4.640 0.000 0.000 0.243 49 D C 0.992 177.394 176.300 0.170 0.000 1.121 49 D CA 0.153 54.206 54.000 0.088 0.000 0.898 49 D CB 0.687 41.533 40.800 0.078 0.000 1.202 49 D HN 0.404 nan 8.370 nan 0.000 0.428 50 Y N 0.895 121.275 120.300 0.132 0.000 2.256 50 Y HA -0.221 4.329 4.550 0.000 0.000 0.288 50 Y C 2.579 178.511 175.900 0.054 0.000 1.155 50 Y CA 1.047 59.223 58.100 0.126 0.000 1.203 50 Y CB -1.098 37.589 38.460 0.377 0.000 0.980 50 Y HN 0.361 nan 8.280 nan 0.000 0.530 51 S N 0.278 116.108 115.700 0.216 0.000 2.442 51 S HA -0.218 4.253 4.470 0.000 0.000 0.236 51 S C 1.485 176.094 174.600 0.015 0.000 1.007 51 S CA 1.342 59.605 58.200 0.105 0.000 0.965 51 S CB -0.614 62.642 63.200 0.094 0.000 0.773 51 S HN 0.770 nan 8.310 nan 0.000 0.504 52 E N 0.703 120.906 120.200 0.005 0.000 2.474 52 E HA 0.210 4.560 4.350 0.000 0.000 0.194 52 E C 0.125 176.462 176.600 -0.438 0.000 1.041 52 E CA -0.161 56.194 56.400 -0.076 0.000 0.874 52 E CB -0.231 29.537 29.700 0.113 0.000 0.914 52 E HN 0.569 nan 8.360 nan 0.000 0.498 53 I N 3.116 123.401 120.570 -0.476 0.000 2.312 53 I HA 0.246 4.416 4.170 0.000 0.000 0.291 53 I C -2.253 173.539 176.117 -0.541 0.000 1.031 53 I CA -2.740 58.047 61.300 -0.855 0.000 1.293 53 I CB 0.813 38.335 38.000 -0.797 0.000 1.403 53 I HN -0.215 nan 8.210 nan 0.000 0.484 54 P HA 0.004 nan 4.420 nan 0.000 0.264 54 P C -0.058 177.161 177.300 -0.134 0.000 1.183 54 P CA 0.585 63.476 63.100 -0.348 0.000 0.763 54 P CB 0.209 31.690 31.700 -0.365 0.000 0.807 55 N N -1.324 117.277 118.700 -0.164 0.000 2.955 55 N HA -0.225 4.515 4.740 0.000 0.000 0.230 55 N C -0.337 174.876 175.510 -0.494 0.000 0.891 55 N CA 0.297 53.136 53.050 -0.352 0.000 1.002 55 N CB -1.636 36.508 38.487 -0.571 0.000 1.063 55 N HN 0.294 nan 8.380 nan 0.000 0.601 56 F N 1.635 121.375 119.950 -0.350 0.000 2.443 56 F HA 0.312 4.839 4.527 0.000 0.000 0.353 56 F C -1.414 174.130 175.800 -0.426 0.000 1.101 56 F CA -1.748 56.071 58.000 -0.301 0.000 1.226 56 F CB 0.432 39.359 39.000 -0.122 0.000 1.140 56 F HN -0.132 nan 8.300 nan 0.000 0.557 57 P HA 0.199 nan 4.420 nan 0.000 0.279 57 P C -1.502 175.460 177.300 -0.563 0.000 1.282 57 P CA -0.593 61.903 63.100 -1.006 0.000 0.788 57 P CB 0.478 30.902 31.700 -2.126 0.000 1.139 58 E N -1.090 118.983 120.200 -0.212 0.000 2.212 58 E HA 0.514 4.864 4.350 0.000 0.000 0.268 58 E C -0.962 175.979 176.600 0.568 0.000 0.902 58 E CA -0.900 55.689 56.400 0.314 0.000 0.779 58 E CB 1.149 30.993 29.700 0.241 0.000 1.172 58 E HN 0.031 nan 8.360 nan 0.000 0.409 59 S N 1.418 117.538 115.700 0.700 0.000 2.474 59 S HA 0.106 4.576 4.470 0.000 0.000 0.276 59 S C 0.705 175.513 174.600 0.346 0.000 1.227 59 S CA -0.310 58.221 58.200 0.552 0.000 1.050 59 S CB 0.611 64.089 63.200 0.463 0.000 0.939 59 S HN 0.697 nan 8.310 nan 0.000 0.490 60 T N -0.251 114.471 114.554 0.279 0.000 3.044 60 T HA 0.236 4.586 4.350 0.000 0.000 0.260 60 T C 0.264 175.048 174.700 0.139 0.000 1.019 60 T CA -0.167 62.038 62.100 0.175 0.000 0.921 60 T CB -0.023 68.911 68.868 0.111 0.000 1.053 60 T HN 0.272 nan 8.240 nan 0.000 0.533 61 V N 3.668 123.667 119.914 0.142 0.000 2.465 61 V HA 0.412 4.532 4.120 0.000 0.000 0.279 61 V C -2.323 173.939 176.094 0.279 0.000 1.045 61 V CA -2.237 60.135 62.300 0.120 0.000 0.938 61 V CB 1.176 32.976 31.823 -0.039 0.000 0.986 61 V HN 0.225 nan 8.190 nan 0.000 0.467 62 P HA 0.241 nan 4.420 nan 0.000 0.265 62 P C 0.878 178.446 177.300 0.447 0.000 1.193 62 P CA 1.152 64.442 63.100 0.316 0.000 0.765 62 P CB 0.574 32.451 31.700 0.295 0.000 0.823 63 G N 1.339 110.300 108.800 0.269 0.000 2.176 63 G HA2 -0.191 3.769 3.960 0.000 0.000 0.232 63 G HA3 -0.191 3.769 3.960 0.000 0.000 0.232 63 G C -0.253 174.650 174.900 0.004 0.000 0.986 63 G CA -0.285 44.901 45.100 0.142 0.000 0.643 63 G HN 0.668 nan 8.290 nan 0.000 0.522 64 H N -0.428 118.731 119.070 0.147 0.000 2.860 64 H HA 0.668 5.224 4.556 0.000 0.000 0.312 64 H C 1.087 176.465 175.328 0.083 0.000 0.995 64 H CA 0.330 56.455 56.048 0.128 0.000 1.311 64 H CB 1.439 31.315 29.762 0.190 0.000 1.478 64 H HN 0.277 nan 8.280 nan 0.000 0.508 65 A N 3.031 125.899 122.820 0.080 0.000 1.972 65 A HA 0.136 4.456 4.320 0.000 0.000 0.219 65 A C 1.881 179.440 177.584 -0.042 0.000 1.169 65 A CA 1.072 53.120 52.037 0.018 0.000 0.635 65 A CB -0.672 18.310 19.000 -0.029 0.000 0.810 65 A HN 1.104 nan 8.150 nan 0.000 0.446 66 G N -0.975 107.747 108.800 -0.130 0.000 2.291 66 G HA2 -0.204 3.756 3.960 0.000 0.000 0.271 66 G HA3 -0.204 3.756 3.960 0.000 0.000 0.271 66 G C -0.091 174.187 174.900 -1.037 0.000 1.099 66 G CA 0.281 45.113 45.100 -0.446 0.000 0.919 66 G HN 0.757 nan 8.290 nan 0.000 0.496 67 R N -1.381 118.538 120.500 -0.968 0.000 2.725 67 R HA 0.688 5.028 4.340 0.000 0.000 0.277 67 R C -1.044 175.124 176.300 -0.220 0.000 0.987 67 R CA -1.120 54.650 56.100 -0.550 0.000 0.901 67 R CB 1.837 32.027 30.300 -0.184 0.000 1.207 67 R HN 0.161 nan 8.270 nan 0.000 0.463 68 L N 2.501 123.810 121.223 0.143 0.000 2.280 68 L HA 0.430 4.770 4.340 0.000 0.000 0.287 68 L C -1.176 175.825 176.870 0.218 0.000 1.023 68 L CA -0.468 54.555 54.840 0.304 0.000 0.819 68 L CB 1.859 44.163 42.059 0.409 0.000 1.212 68 L HN 0.386 nan 8.230 nan 0.000 0.420 69 V N 5.811 125.762 119.914 0.063 0.000 2.378 69 V HA 0.428 4.549 4.120 0.000 0.000 0.288 69 V C -0.238 175.854 176.094 -0.004 0.000 1.016 69 V CA -0.545 61.801 62.300 0.078 0.000 0.840 69 V CB 0.965 32.809 31.823 0.034 0.000 0.994 69 V HN 0.451 nan 8.190 nan 0.000 0.431 70 F N 2.613 122.621 119.950 0.097 0.000 2.377 70 F HA 0.896 5.423 4.527 0.000 0.000 0.328 70 F C 0.975 176.794 175.800 0.031 0.000 1.094 70 F CA 0.299 58.343 58.000 0.073 0.000 1.093 70 F CB 1.966 41.042 39.000 0.126 0.000 1.214 70 F HN 0.725 nan 8.300 nan 0.000 0.518 71 G N 1.375 110.294 108.800 0.198 0.000 2.320 71 G HA2 0.429 4.389 3.960 0.000 0.000 0.296 71 G HA3 0.429 4.389 3.960 0.000 0.000 0.296 71 G C -2.047 172.893 174.900 0.068 0.000 1.306 71 G CA -0.971 44.193 45.100 0.107 0.000 0.836 71 G HN 0.506 nan 8.290 nan 0.000 0.517 72 I N 0.264 120.859 120.570 0.042 0.000 2.404 72 I HA 0.554 4.724 4.170 0.000 0.000 0.293 72 I C -0.914 175.211 176.117 0.015 0.000 0.992 72 I CA -0.801 60.515 61.300 0.026 0.000 1.149 72 I CB 1.831 39.844 38.000 0.021 0.000 1.315 72 I HN 0.319 nan 8.210 nan 0.000 0.446 73 L N 7.358 128.585 121.223 0.007 0.000 2.372 73 L HA 0.456 4.796 4.340 0.000 0.000 0.273 73 L C 0.097 176.965 176.870 -0.004 0.000 0.989 73 L CA -0.101 54.740 54.840 0.002 0.000 0.841 73 L CB 0.843 42.901 42.059 -0.001 0.000 1.225 73 L HN 0.629 nan 8.230 nan 0.000 0.414 74 N N 4.149 122.847 118.700 -0.004 0.000 2.740 74 N HA -0.189 4.552 4.740 0.000 0.000 0.248 74 N C 0.912 176.417 175.510 -0.008 0.000 1.062 74 N CA 1.581 54.627 53.050 -0.008 0.000 0.704 74 N CB -0.945 37.533 38.487 -0.014 0.000 0.968 74 N HN 1.289 nan 8.380 nan 0.000 0.547 75 G N -0.936 107.862 108.800 -0.004 0.000 2.155 75 G HA2 -0.364 3.596 3.960 0.000 0.000 0.257 75 G HA3 -0.364 3.596 3.960 0.000 0.000 0.257 75 G C 0.132 175.031 174.900 -0.002 0.000 0.983 75 G CA 0.725 45.823 45.100 -0.003 0.000 0.676 75 G HN 0.751 nan 8.290 nan 0.000 0.528 76 R N 0.331 120.829 120.500 -0.003 0.000 2.387 76 R HA 0.689 5.029 4.340 0.000 0.000 0.314 76 R C 0.453 176.755 176.300 0.004 0.000 0.958 76 R CA 0.144 56.242 56.100 -0.004 0.000 0.846 76 R CB 1.083 31.375 30.300 -0.014 0.000 1.147 76 R HN 0.601 nan 8.270 nan 0.000 0.447 77 A N 3.854 126.681 122.820 0.012 0.000 2.451 77 A HA 0.360 4.680 4.320 0.000 0.000 0.266 77 A C -0.078 177.515 177.584 0.014 0.000 1.119 77 A CA -0.363 51.692 52.037 0.030 0.000 0.786 77 A CB -0.580 18.447 19.000 0.044 0.000 1.061 77 A HN 0.938 nan 8.150 nan 0.000 0.503 78 C N 1.287 120.592 119.300 0.009 0.000 2.971 78 C HA 0.882 5.342 4.460 0.000 0.000 0.310 78 C C -0.433 174.493 174.990 -0.107 0.000 1.285 78 C CA -0.771 58.214 59.018 -0.055 0.000 1.593 78 C CB 0.966 28.668 27.740 -0.063 0.000 2.076 78 C HN 1.198 nan 8.230 nan 0.000 0.472 79 V N 2.978 122.722 119.914 -0.283 0.000 2.638 79 V HA 0.687 4.807 4.120 0.000 0.000 0.306 79 V C -0.767 175.066 176.094 -0.435 0.000 1.052 79 V CA -0.485 61.495 62.300 -0.534 0.000 0.885 79 V CB 1.824 33.079 31.823 -0.946 0.000 0.999 79 V HN 1.013 nan 8.190 nan 0.000 0.424 80 M N 6.908 126.335 119.600 -0.289 0.000 2.383 80 M HA 0.538 5.018 4.480 0.000 0.000 0.325 80 M C -0.675 175.613 176.300 -0.021 0.000 1.092 80 M CA -0.478 54.736 55.300 -0.142 0.000 0.961 80 M CB 2.263 34.821 32.600 -0.070 0.000 1.672 80 M HN 0.495 nan 8.290 nan 0.000 0.438 81 M N 2.708 122.348 119.600 0.067 0.000 2.151 81 M HA 0.168 4.648 4.480 0.000 0.000 0.349 81 M C 0.009 176.391 176.300 0.136 0.000 1.284 81 M CA 0.003 55.445 55.300 0.236 0.000 1.173 81 M CB 0.475 33.220 32.600 0.241 0.000 1.469 81 M HN 0.583 nan 8.290 nan 0.000 0.439 82 Q N 3.425 123.283 119.800 0.097 0.000 2.664 82 Q HA 0.396 4.736 4.340 0.000 0.000 0.223 82 Q C -0.150 175.862 176.000 0.020 0.000 1.298 82 Q CA -0.079 55.731 55.803 0.012 0.000 0.965 82 Q CB 0.237 28.956 28.738 -0.032 0.000 1.510 82 Q HN 0.940 nan 8.270 nan 0.000 0.567 83 G N 2.244 111.082 108.800 0.063 0.000 2.576 83 G HA2 -0.124 3.836 3.960 0.000 0.000 0.686 83 G HA3 -0.124 3.836 3.960 0.000 0.000 0.686 83 G C -1.013 174.001 174.900 0.191 0.000 1.242 83 G CA -0.486 44.733 45.100 0.198 0.000 0.819 83 G HN 0.682 nan 8.290 nan 0.000 0.655 84 R N -0.905 119.728 120.500 0.221 0.000 3.121 84 R HA 0.938 5.278 4.340 0.000 0.000 0.242 84 R C -0.989 174.870 176.300 -0.735 0.000 1.402 84 R CA -1.078 54.740 56.100 -0.469 0.000 1.042 84 R CB 0.763 30.869 30.300 -0.324 0.000 1.410 84 R HN 0.611 nan 8.270 nan 0.000 0.494 85 F N -0.808 118.939 119.950 -0.338 0.000 2.561 85 F HA 0.550 5.078 4.527 0.000 0.000 0.321 85 F C -0.449 175.002 175.800 -0.583 0.000 1.065 85 F CA -0.897 56.902 58.000 -0.335 0.000 0.934 85 F CB 1.829 40.592 39.000 -0.395 0.000 1.215 85 F HN 0.479 nan 8.300 nan 0.000 0.471 86 H N 0.811 119.861 119.070 -0.034 0.000 2.821 86 H HA 0.363 4.919 4.556 0.000 0.000 0.373 86 H C 0.790 175.935 175.328 -0.305 0.000 1.165 86 H CA -0.977 54.864 56.048 -0.345 0.000 1.154 86 H CB 1.938 31.006 29.762 -1.156 0.000 1.765 86 H HN 0.749 nan 8.280 nan 0.000 0.549 87 M N 1.444 120.975 119.600 -0.114 0.000 2.159 87 M HA -0.169 4.311 4.480 0.000 0.000 0.263 87 M C 1.070 177.258 176.300 -0.186 0.000 1.063 87 M CA 1.741 56.912 55.300 -0.216 0.000 1.110 87 M CB -0.110 32.288 32.600 -0.337 0.000 1.374 87 M HN 0.811 nan 8.290 nan 0.000 0.411 88 Y N 0.023 120.303 120.300 -0.034 0.000 2.569 88 Y HA 0.037 4.587 4.550 0.000 0.000 0.293 88 Y C 1.316 177.126 175.900 -0.149 0.000 1.144 88 Y CA 0.961 58.998 58.100 -0.104 0.000 1.321 88 Y CB -1.513 36.877 38.460 -0.116 0.000 0.982 88 Y HN 0.418 nan 8.280 nan 0.000 0.558 89 E N 0.309 120.396 120.200 -0.188 0.000 2.481 89 E HA 0.176 4.526 4.350 0.000 0.000 0.195 89 E C 1.488 177.819 176.600 -0.449 0.000 1.047 89 E CA 0.497 56.751 56.400 -0.243 0.000 0.867 89 E CB -0.108 29.404 29.700 -0.314 0.000 0.858 89 E HN 0.733 nan 8.360 nan 0.000 0.513 90 G N 0.639 109.210 108.800 -0.383 0.000 2.168 90 G HA2 -0.224 3.736 3.960 0.000 0.000 0.197 90 G HA3 -0.224 3.736 3.960 0.000 0.000 0.197 90 G C -0.443 174.200 174.900 -0.427 0.000 0.997 90 G CA -0.509 44.364 45.100 -0.379 0.000 0.658 90 G HN 0.123 nan 8.290 nan 0.000 0.513 91 Y N 1.352 121.474 120.300 -0.295 0.000 2.313 91 Y HA 0.531 5.081 4.550 0.000 0.000 0.332 91 Y C -1.715 173.887 175.900 -0.498 0.000 1.071 91 Y CA -2.703 55.153 58.100 -0.407 0.000 1.169 91 Y CB 1.055 39.289 38.460 -0.377 0.000 1.192 91 Y HN 0.002 nan 8.280 nan 0.000 0.487 92 P HA 0.093 nan 4.420 nan 0.000 0.274 92 P C 0.358 177.369 177.300 -0.481 0.000 1.237 92 P CA -0.291 62.480 63.100 -0.547 0.000 0.793 92 P CB 0.700 32.006 31.700 -0.656 0.000 0.977 93 F N 0.238 120.093 119.950 -0.157 0.000 2.250 93 F HA -0.123 4.404 4.527 0.000 0.000 0.301 93 F C 2.107 177.890 175.800 -0.028 0.000 1.077 93 F CA 0.868 58.819 58.000 -0.081 0.000 1.348 93 F CB -1.203 37.793 39.000 -0.007 0.000 1.040 93 F HN 0.519 nan 8.300 nan 0.000 0.509 94 W N 0.275 121.666 121.300 0.152 0.000 2.525 94 W HA -0.020 4.640 4.660 0.000 0.000 0.259 94 W C 1.340 177.961 176.519 0.170 0.000 1.253 94 W CA 0.598 58.028 57.345 0.142 0.000 1.262 94 W CB -0.956 28.566 29.460 0.103 0.000 1.122 94 W HN 0.077 nan 8.180 nan 0.000 0.607 95 K N 0.798 120.986 120.400 -0.354 0.000 2.168 95 K HA -0.007 4.313 4.320 0.000 0.000 0.201 95 K C 2.177 178.572 176.600 -0.341 0.000 1.049 95 K CA 0.756 56.793 56.287 -0.416 0.000 0.974 95 K CB -0.274 31.712 32.500 -0.858 0.000 0.792 95 K HN -0.066 nan 8.250 nan 0.000 0.463 96 V N 2.010 121.780 119.914 -0.239 0.000 2.380 96 V HA -0.232 3.888 4.120 0.000 0.000 0.251 96 V C 2.251 178.351 176.094 0.010 0.000 1.063 96 V CA 2.461 64.723 62.300 -0.064 0.000 1.055 96 V CB -0.743 31.145 31.823 0.107 0.000 0.657 96 V HN 0.538 nan 8.190 nan 0.000 0.455 97 T N -3.605 110.955 114.554 0.010 0.000 3.086 97 T HA 0.038 4.388 4.350 0.000 0.000 0.250 97 T C 1.492 176.135 174.700 -0.095 0.000 1.074 97 T CA 0.030 62.099 62.100 -0.050 0.000 0.988 97 T CB -0.353 68.492 68.868 -0.039 0.000 0.988 97 T HN 0.307 nan 8.240 nan 0.000 0.530 98 F N 3.994 123.809 119.950 -0.225 0.000 2.087 98 F HA 0.000 4.527 4.527 0.000 0.000 0.299 98 F C -1.108 174.400 175.800 -0.487 0.000 1.100 98 F CA 1.098 58.907 58.000 -0.318 0.000 1.226 98 F CB -1.203 37.445 39.000 -0.586 0.000 0.983 98 F HN 0.189 nan 8.300 nan 0.000 0.479 99 P HA -0.164 nan 4.420 nan 0.000 0.218 99 P C 2.094 178.617 177.300 -1.294 0.000 1.148 99 P CA 1.836 64.242 63.100 -1.155 0.000 0.822 99 P CB -0.155 30.959 31.700 -0.977 0.000 0.784 100 V N 0.013 119.473 119.914 -0.757 0.000 2.287 100 V HA -0.258 3.862 4.120 0.000 0.000 0.248 100 V C 2.460 178.306 176.094 -0.414 0.000 1.053 100 V CA 1.923 63.947 62.300 -0.459 0.000 1.027 100 V CB -1.037 30.634 31.823 -0.253 0.000 0.646 100 V HN 0.084 nan 8.190 nan 0.000 0.447 101 R N -0.636 119.536 120.500 -0.546 0.000 2.115 101 R HA -0.051 4.290 4.340 0.000 0.000 0.226 101 R C 2.214 178.284 176.300 -0.383 0.000 1.100 101 R CA 0.946 56.669 56.100 -0.629 0.000 0.980 101 R CB -0.379 29.143 30.300 -1.296 0.000 0.875 101 R HN 0.400 nan 8.270 nan 0.000 0.445 102 V N 0.616 120.237 119.914 -0.488 0.000 2.343 102 V HA -0.238 3.882 4.120 0.000 0.000 0.247 102 V C 1.913 178.004 176.094 -0.006 0.000 1.051 102 V CA 1.641 63.768 62.300 -0.288 0.000 1.036 102 V CB -0.495 31.080 31.823 -0.413 0.000 0.654 102 V HN 0.143 nan 8.190 nan 0.000 0.451 103 F N 0.792 120.704 119.950 -0.063 0.000 2.126 103 F HA -0.158 4.369 4.527 0.000 0.000 0.299 103 F C 2.561 178.362 175.800 0.001 0.000 1.096 103 F CA 1.809 59.802 58.000 -0.011 0.000 1.255 103 F CB -1.119 37.859 39.000 -0.037 0.000 0.997 103 F HN 0.109 nan 8.300 nan 0.000 0.479 104 R N 0.820 121.414 120.500 0.157 0.000 2.081 104 R HA -0.105 4.235 4.340 0.000 0.000 0.235 104 R C 1.912 178.285 176.300 0.122 0.000 1.131 104 R CA 1.281 57.451 56.100 0.116 0.000 0.960 104 R CB -0.701 29.650 30.300 0.085 0.000 0.856 104 R HN 0.331 nan 8.270 nan 0.000 0.436 105 L N 0.381 121.672 121.223 0.113 0.000 2.551 105 L HA -0.016 4.324 4.340 0.000 0.000 0.228 105 L C 1.613 178.547 176.870 0.106 0.000 1.153 105 L CA 0.410 55.307 54.840 0.095 0.000 0.851 105 L CB -0.118 41.971 42.059 0.051 0.000 0.959 105 L HN 0.300 nan 8.230 nan 0.000 0.451 106 L N -0.833 120.477 121.223 0.145 0.000 2.477 106 L HA 0.153 4.493 4.340 0.000 0.000 0.220 106 L C 1.452 178.396 176.870 0.122 0.000 1.106 106 L CA 0.776 55.712 54.840 0.160 0.000 0.851 106 L CB -0.031 42.174 42.059 0.245 0.000 0.994 106 L HN 0.452 nan 8.230 nan 0.000 0.462 107 G N -0.230 108.634 108.800 0.107 0.000 2.175 107 G HA2 -0.203 3.757 3.960 0.000 0.000 0.182 107 G HA3 -0.203 3.757 3.960 0.000 0.000 0.182 107 G C 0.146 175.088 174.900 0.069 0.000 1.003 107 G CA -0.231 44.916 45.100 0.079 0.000 0.666 107 G HN 0.013 nan 8.290 nan 0.000 0.506 108 V N 0.602 120.565 119.914 0.082 0.000 2.740 108 V HA 0.316 4.436 4.120 0.000 0.000 0.303 108 V C 1.297 177.419 176.094 0.046 0.000 1.054 108 V CA 1.260 63.590 62.300 0.051 0.000 1.106 108 V CB 1.443 33.292 31.823 0.045 0.000 0.957 108 V HN 0.494 nan 8.190 nan 0.000 0.486 109 E N 1.093 121.308 120.200 0.025 0.000 2.453 109 E HA 0.152 4.502 4.350 0.000 0.000 0.211 109 E C -0.046 176.565 176.600 0.018 0.000 0.897 109 E CA 0.184 56.597 56.400 0.023 0.000 1.063 109 E CB 0.983 30.694 29.700 0.017 0.000 1.080 109 E HN 0.726 nan 8.360 nan 0.000 0.512 110 T N 1.173 115.734 114.554 0.012 0.000 2.886 110 T HA 0.496 4.846 4.350 0.000 0.000 0.292 110 T C -1.407 173.302 174.700 0.015 0.000 1.012 110 T CA -0.597 61.513 62.100 0.017 0.000 0.982 110 T CB 2.051 70.927 68.868 0.014 0.000 1.018 110 T HN -0.083 nan 8.240 nan 0.000 0.451 111 L N 3.726 124.969 121.223 0.033 0.000 2.356 111 L HA 0.760 5.100 4.340 0.000 0.000 0.277 111 L C -1.264 175.636 176.870 0.049 0.000 0.996 111 L CA -0.574 54.283 54.840 0.029 0.000 0.822 111 L CB 1.533 43.613 42.059 0.035 0.000 1.256 111 L HN 0.462 nan 8.230 nan 0.000 0.413 112 V N 5.868 125.803 119.914 0.035 0.000 2.370 112 V HA 0.525 4.645 4.120 0.000 0.000 0.283 112 V C -0.256 175.783 176.094 -0.092 0.000 1.023 112 V CA -0.578 61.750 62.300 0.046 0.000 0.857 112 V CB 1.646 33.544 31.823 0.125 0.000 0.985 112 V HN 0.625 nan 8.190 nan 0.000 0.443 113 V N 2.538 122.339 119.914 -0.188 0.000 2.483 113 V HA 0.980 5.100 4.120 0.000 0.000 0.295 113 V C 0.009 175.812 176.094 -0.484 0.000 1.035 113 V CA -0.224 61.924 62.300 -0.253 0.000 0.896 113 V CB 1.543 33.254 31.823 -0.187 0.000 0.986 113 V HN 0.926 nan 8.190 nan 0.000 0.447 114 T N 1.487 115.762 114.554 -0.465 0.000 2.906 114 T HA 0.860 5.210 4.350 0.000 0.000 0.295 114 T C -0.757 173.750 174.700 -0.323 0.000 1.075 114 T CA -0.414 61.303 62.100 -0.638 0.000 1.005 114 T CB 2.059 70.520 68.868 -0.677 0.000 1.136 114 T HN 1.498 nan 8.240 nan 0.000 0.498 115 N N -0.397 118.160 118.700 -0.239 0.000 3.046 115 N HA 0.589 5.329 4.740 0.000 0.000 0.243 115 N C -1.648 173.893 175.510 0.052 0.000 1.452 115 N CA -0.953 52.068 53.050 -0.049 0.000 0.882 115 N CB 1.135 39.590 38.487 -0.055 0.000 1.425 115 N HN 1.006 nan 8.380 nan 0.000 0.517 116 A N -0.274 122.633 122.820 0.145 0.000 2.290 116 A HA 0.908 5.228 4.320 0.000 0.000 0.310 116 A C -0.420 177.303 177.584 0.230 0.000 1.202 116 A CA -0.073 52.067 52.037 0.170 0.000 0.837 116 A CB 0.086 19.197 19.000 0.185 0.000 1.139 116 A HN 1.137 nan 8.150 nan 0.000 0.509 117 A N 1.573 124.522 122.820 0.216 0.000 2.515 117 A HA 0.823 5.143 4.320 0.000 0.000 0.296 117 A C 0.161 177.859 177.584 0.191 0.000 1.094 117 A CA -0.105 52.087 52.037 0.258 0.000 0.718 117 A CB 1.267 20.478 19.000 0.352 0.000 1.307 117 A HN 1.775 nan 8.150 nan 0.000 0.408 118 G N -0.018 108.883 108.800 0.169 0.000 2.372 118 G HA2 0.515 4.475 3.960 0.000 0.000 0.283 118 G HA3 0.515 4.475 3.960 0.000 0.000 0.283 118 G C 0.339 175.317 174.900 0.129 0.000 1.177 118 G CA 0.228 45.399 45.100 0.118 0.000 0.842 118 G HN 1.216 nan 8.290 nan 0.000 0.503 119 G N 0.660 109.543 108.800 0.139 0.000 2.355 119 G HA2 0.421 4.381 3.960 0.000 0.000 0.276 119 G HA3 0.421 4.381 3.960 0.000 0.000 0.276 119 G C 0.702 175.637 174.900 0.058 0.000 1.198 119 G CA -0.543 44.677 45.100 0.200 0.000 0.876 119 G HN 0.537 nan 8.290 nan 0.000 0.478 120 L N 2.000 123.214 121.223 -0.016 0.000 2.500 120 L HA 0.178 4.518 4.340 0.000 0.000 0.219 120 L C 1.210 177.957 176.870 -0.205 0.000 1.057 120 L CA -0.250 54.536 54.840 -0.090 0.000 0.854 120 L CB 0.030 42.044 42.059 -0.076 0.000 1.078 120 L HN 0.429 nan 8.230 nan 0.000 0.480 121 N N 2.173 120.610 118.700 -0.439 0.000 2.431 121 N HA 0.027 4.767 4.740 0.000 0.000 0.265 121 N C -1.697 173.554 175.510 -0.432 0.000 1.184 121 N CA -1.326 51.340 53.050 -0.641 0.000 0.943 121 N CB 1.434 39.040 38.487 -1.468 0.000 1.080 121 N HN -0.044 nan 8.380 nan 0.000 0.477 122 P HA -0.097 nan 4.420 nan 0.000 0.221 122 P C 0.222 177.484 177.300 -0.063 0.000 1.145 122 P CA 1.032 64.063 63.100 -0.115 0.000 0.795 122 P CB 0.415 32.064 31.700 -0.086 0.000 0.775 123 N N -1.122 117.525 118.700 -0.089 0.000 2.467 123 N HA 0.020 4.760 4.740 0.000 0.000 0.184 123 N C 0.395 176.038 175.510 0.223 0.000 1.106 123 N CA 0.369 53.442 53.050 0.038 0.000 0.892 123 N CB -0.234 38.273 38.487 0.033 0.000 0.969 123 N HN 0.116 nan 8.380 nan 0.000 0.454 124 F N 1.777 121.720 119.950 -0.011 0.000 2.389 124 F HA 0.292 4.819 4.527 0.000 0.000 0.337 124 F C 1.020 176.815 175.800 -0.008 0.000 1.112 124 F CA -0.671 57.323 58.000 -0.011 0.000 1.192 124 F CB 0.594 39.589 39.000 -0.007 0.000 1.185 124 F HN -0.195 nan 8.300 nan 0.000 0.552 125 E N 0.834 121.131 120.200 0.162 0.000 2.312 125 E HA 0.341 4.691 4.350 0.000 0.000 0.267 125 E C -0.934 175.694 176.600 0.046 0.000 0.894 125 E CA -0.969 55.480 56.400 0.083 0.000 0.773 125 E CB 2.514 32.245 29.700 0.053 0.000 1.241 125 E HN 0.149 nan 8.360 nan 0.000 0.432 126 V N 1.404 121.341 119.914 0.038 0.000 2.694 126 V HA 0.240 4.360 4.120 0.000 0.000 0.306 126 V C 1.508 177.609 176.094 0.012 0.000 1.054 126 V CA 1.946 64.260 62.300 0.024 0.000 1.161 126 V CB 0.301 32.134 31.823 0.017 0.000 0.916 126 V HN 1.031 nan 8.190 nan 0.000 0.490 127 G N 3.516 112.320 108.800 0.007 0.000 2.232 127 G HA2 -0.186 3.775 3.960 0.000 0.000 0.226 127 G HA3 -0.186 3.775 3.960 0.000 0.000 0.226 127 G C 0.024 174.915 174.900 -0.015 0.000 0.996 127 G CA 0.032 45.137 45.100 0.007 0.000 0.626 127 G HN 0.662 nan 8.290 nan 0.000 0.509 128 D N 0.899 121.260 120.400 -0.064 0.000 2.423 128 D HA 0.413 5.053 4.640 0.000 0.000 0.238 128 D C 0.623 176.795 176.300 -0.214 0.000 1.142 128 D CA 0.197 54.097 54.000 -0.166 0.000 0.884 128 D CB 0.594 41.222 40.800 -0.286 0.000 1.199 128 D HN 0.110 nan 8.370 nan 0.000 0.438 129 I N 2.599 122.971 120.570 -0.329 0.000 2.339 129 I HA 0.252 4.422 4.170 0.000 0.000 0.290 129 I C 0.177 176.016 176.117 -0.463 0.000 0.994 129 I CA -0.399 60.688 61.300 -0.354 0.000 1.191 129 I CB 0.979 38.658 38.000 -0.535 0.000 1.343 129 I HN 0.247 nan 8.210 nan 0.000 0.458 130 M N 6.956 126.380 119.600 -0.293 0.000 2.114 130 M HA 0.369 4.849 4.480 0.000 0.000 0.332 130 M C -1.373 174.862 176.300 -0.108 0.000 1.014 130 M CA -0.985 54.142 55.300 -0.289 0.000 0.956 130 M CB 1.515 33.934 32.600 -0.301 0.000 1.551 130 M HN 0.322 nan 8.290 nan 0.000 0.427 131 L N 5.861 127.007 121.223 -0.127 0.000 2.410 131 L HA 0.274 4.614 4.340 0.000 0.000 0.273 131 L C -0.481 176.340 176.870 -0.082 0.000 1.152 131 L CA 0.606 55.417 54.840 -0.049 0.000 0.855 131 L CB 0.546 42.592 42.059 -0.022 0.000 1.129 131 L HN 0.608 nan 8.230 nan 0.000 0.463 132 I N 5.509 125.965 120.570 -0.189 0.000 2.347 132 I HA 0.139 4.309 4.170 0.000 0.000 0.294 132 I C 1.345 177.189 176.117 -0.455 0.000 1.090 132 I CA 0.049 61.133 61.300 -0.360 0.000 1.314 132 I CB 0.392 38.040 38.000 -0.586 0.000 1.423 132 I HN 0.691 nan 8.210 nan 0.000 0.503 133 R N 3.811 124.158 120.500 -0.255 0.000 2.173 133 R HA 0.081 4.421 4.340 0.000 0.000 0.208 133 R C 0.009 176.214 176.300 -0.158 0.000 1.035 133 R CA 0.788 56.818 56.100 -0.116 0.000 1.004 133 R CB 0.414 30.719 30.300 0.008 0.000 0.917 133 R HN 0.663 nan 8.270 nan 0.000 0.462 134 D N -1.153 119.072 120.400 -0.291 0.000 2.692 134 D HA 0.151 4.791 4.640 0.000 0.000 0.290 134 D C -1.668 174.595 176.300 -0.062 0.000 1.281 134 D CA -0.521 53.407 54.000 -0.120 0.000 0.804 134 D CB 1.234 42.033 40.800 -0.002 0.000 1.331 134 D HN 0.326 nan 8.370 nan 0.000 0.432 135 H N -0.959 118.191 119.070 0.132 0.000 2.977 135 H HA 0.699 5.255 4.556 0.000 0.000 0.350 135 H C -0.969 174.411 175.328 0.086 0.000 1.238 135 H CA -1.010 55.122 56.048 0.141 0.000 1.124 135 H CB 1.417 31.331 29.762 0.253 0.000 1.866 135 H HN 0.258 nan 8.280 nan 0.000 0.550 136 I N 2.228 122.978 120.570 0.300 0.000 2.439 136 I HA 0.085 4.255 4.170 0.000 0.000 0.285 136 I C -0.533 175.540 176.117 -0.074 0.000 1.021 136 I CA -0.671 60.690 61.300 0.102 0.000 1.091 136 I CB 1.628 39.649 38.000 0.034 0.000 1.242 136 I HN 0.491 nan 8.210 nan 0.000 0.439 137 N N 7.138 125.700 118.700 -0.231 0.000 2.767 137 N HA 0.310 5.050 4.740 0.000 0.000 0.238 137 N C 0.702 175.844 175.510 -0.613 0.000 1.083 137 N CA -0.164 52.667 53.050 -0.365 0.000 0.964 137 N CB 0.687 38.998 38.487 -0.294 0.000 1.252 137 N HN 0.603 nan 8.380 nan 0.000 0.512 138 L N 3.159 124.136 121.223 -0.409 0.000 2.017 138 L HA -0.033 4.307 4.340 0.000 0.000 0.208 138 L C -0.601 176.214 176.870 -0.092 0.000 1.073 138 L CA 1.229 55.898 54.840 -0.286 0.000 0.745 138 L CB -1.296 40.728 42.059 -0.057 0.000 0.894 138 L HN 0.391 nan 8.230 nan 0.000 0.432 139 P HA -0.127 nan 4.420 nan 0.000 0.218 139 P C 1.571 178.938 177.300 0.111 0.000 1.148 139 P CA 1.621 64.792 63.100 0.120 0.000 0.822 139 P CB -0.198 31.671 31.700 0.281 0.000 0.784 140 G N -1.156 107.639 108.800 -0.008 0.000 2.432 140 G HA2 -0.250 3.710 3.960 0.000 0.000 0.219 140 G HA3 -0.250 3.710 3.960 0.000 0.000 0.219 140 G C 1.144 176.144 174.900 0.168 0.000 1.135 140 G CA 0.258 45.375 45.100 0.029 0.000 0.767 140 G HN 0.114 nan 8.290 nan 0.000 0.550 141 F N 2.127 122.122 119.950 0.075 0.000 2.202 141 F HA -0.073 4.454 4.527 0.000 0.000 0.301 141 F C 2.960 178.798 175.800 0.064 0.000 1.082 141 F CA 0.953 58.993 58.000 0.066 0.000 1.313 141 F CB -0.590 38.445 39.000 0.058 0.000 1.024 141 F HN 0.303 nan 8.300 nan 0.000 0.495 142 S N -1.336 114.519 115.700 0.259 0.000 2.548 142 S HA 0.379 4.849 4.470 0.000 0.000 0.215 142 S C 1.761 176.444 174.600 0.139 0.000 0.976 142 S CA 0.530 58.831 58.200 0.168 0.000 0.908 142 S CB 0.178 63.462 63.200 0.139 0.000 0.781 142 S HN 0.537 nan 8.310 nan 0.000 0.519 143 G N 0.669 109.561 108.800 0.153 0.000 2.195 143 G HA2 -0.179 3.781 3.960 0.000 0.000 0.224 143 G HA3 -0.179 3.781 3.960 0.000 0.000 0.224 143 G C -0.227 174.761 174.900 0.146 0.000 0.990 143 G CA -0.128 45.051 45.100 0.133 0.000 0.639 143 G HN 0.447 nan 8.290 nan 0.000 0.514 144 E N 1.472 121.778 120.200 0.177 0.000 1.985 144 E HA 0.279 4.629 4.350 0.000 0.000 0.268 144 E C -0.191 176.626 176.600 0.363 0.000 1.219 144 E CA 0.086 56.641 56.400 0.258 0.000 0.942 144 E CB 0.395 30.256 29.700 0.267 0.000 1.045 144 E HN 0.436 nan 8.360 nan 0.000 0.413 145 N N 3.749 122.639 118.700 0.317 0.000 2.324 145 N HA 0.188 4.928 4.740 0.000 0.000 0.285 145 N C -2.264 173.372 175.510 0.211 0.000 1.076 145 N CA -1.600 51.562 53.050 0.187 0.000 0.864 145 N CB 2.220 40.757 38.487 0.083 0.000 1.632 145 N HN -0.050 nan 8.380 nan 0.000 0.478 146 P HA -0.036 nan 4.420 nan 0.000 0.222 146 P C 1.140 178.482 177.300 0.070 0.000 1.147 146 P CA 0.857 64.058 63.100 0.168 0.000 0.790 146 P CB 0.597 32.330 31.700 0.055 0.000 0.780 147 L N -1.451 119.756 121.223 -0.028 0.000 2.591 147 L HA 0.135 4.475 4.340 0.000 0.000 0.228 147 L C 1.686 178.521 176.870 -0.058 0.000 1.133 147 L CA -0.284 54.483 54.840 -0.122 0.000 0.880 147 L CB -0.403 41.523 42.059 -0.222 0.000 1.033 147 L HN -0.086 nan 8.230 nan 0.000 0.450 148 R N 1.225 121.736 120.500 0.019 0.000 2.570 148 R HA 0.326 4.666 4.340 0.000 0.000 0.277 148 R C 0.387 176.687 176.300 -0.002 0.000 1.039 148 R CA 1.032 57.148 56.100 0.027 0.000 1.065 148 R CB 0.279 30.626 30.300 0.078 0.000 0.964 148 R HN 0.252 nan 8.270 nan 0.000 0.428 149 G N 3.970 112.759 108.800 -0.018 0.000 2.483 149 G HA2 -0.172 3.788 3.960 0.000 0.000 0.521 149 G HA3 -0.172 3.788 3.960 0.000 0.000 0.521 149 G C -2.627 172.248 174.900 -0.042 0.000 1.278 149 G CA -1.042 44.037 45.100 -0.036 0.000 0.965 149 G HN 0.555 nan 8.290 nan 0.000 0.504 150 P HA 0.273 nan 4.420 nan 0.000 0.264 150 P C -0.079 177.212 177.300 -0.015 0.000 1.183 150 P CA -0.011 63.072 63.100 -0.028 0.000 0.763 150 P CB 0.397 32.085 31.700 -0.019 0.000 0.807 151 N N 1.954 120.642 118.700 -0.020 0.000 2.472 151 N HA 0.129 4.869 4.740 0.000 0.000 0.277 151 N C -0.493 175.059 175.510 0.070 0.000 1.081 151 N CA -0.376 52.684 53.050 0.016 0.000 0.973 151 N CB 0.496 38.974 38.487 -0.015 0.000 1.105 151 N HN 0.177 nan 8.380 nan 0.000 0.470 152 E N 2.227 122.526 120.200 0.165 0.000 1.963 152 E HA 0.100 4.450 4.350 0.000 0.000 0.274 152 E C 0.282 176.950 176.600 0.114 0.000 1.061 152 E CA -0.194 56.302 56.400 0.160 0.000 0.847 152 E CB 0.627 30.531 29.700 0.339 0.000 1.083 152 E HN 0.562 nan 8.360 nan 0.000 0.402 153 E N 3.756 123.955 120.200 -0.003 0.000 2.267 153 E HA -0.162 4.188 4.350 0.000 0.000 0.197 153 E C 1.112 177.639 176.600 -0.122 0.000 0.998 153 E CA 1.182 57.553 56.400 -0.048 0.000 0.830 153 E CB 0.126 29.785 29.700 -0.067 0.000 0.751 153 E HN 0.475 nan 8.360 nan 0.000 0.491 154 R N -1.376 118.974 120.500 -0.249 0.000 2.235 154 R HA -0.043 4.297 4.340 0.000 0.000 0.213 154 R C 1.189 177.303 176.300 -0.310 0.000 1.059 154 R CA 0.766 56.622 56.100 -0.407 0.000 0.997 154 R CB -0.019 29.741 30.300 -0.900 0.000 0.884 154 R HN 0.202 nan 8.270 nan 0.000 0.462 155 F N -1.180 118.742 119.950 -0.047 0.000 2.399 155 F HA 0.335 4.862 4.527 0.000 0.000 0.282 155 F C 1.398 177.010 175.800 -0.314 0.000 1.027 155 F CA 0.707 58.661 58.000 -0.077 0.000 1.333 155 F CB 0.057 39.074 39.000 0.029 0.000 1.132 155 F HN -0.014 nan 8.300 nan 0.000 0.590 156 G N -0.825 107.806 108.800 -0.282 0.000 2.554 156 G HA2 0.463 4.423 3.960 0.000 0.000 0.306 156 G HA3 0.463 4.423 3.960 0.000 0.000 0.306 156 G C -1.518 173.228 174.900 -0.256 0.000 1.320 156 G CA -0.178 44.549 45.100 -0.622 0.000 0.800 156 G HN 0.158 nan 8.290 nan 0.000 0.481 157 V N -1.169 118.662 119.914 -0.138 0.000 3.083 157 V HA 0.644 4.764 4.120 0.000 0.000 0.306 157 V C 1.815 177.976 176.094 0.110 0.000 1.077 157 V CA 0.293 62.609 62.300 0.028 0.000 1.073 157 V CB 1.403 33.251 31.823 0.041 0.000 1.081 157 V HN 0.971 nan 8.190 nan 0.000 0.474 158 R N 1.666 122.148 120.500 -0.030 0.000 2.081 158 R HA 0.075 4.415 4.340 0.000 0.000 0.235 158 R C 0.431 176.455 176.300 -0.461 0.000 1.131 158 R CA 1.729 57.650 56.100 -0.300 0.000 0.960 158 R CB -0.394 29.586 30.300 -0.533 0.000 0.856 158 R HN 0.718 nan 8.270 nan 0.000 0.436 159 F N 2.672 122.675 119.950 0.088 0.000 2.371 159 F HA 0.414 4.941 4.527 0.000 0.000 0.343 159 F C -1.948 173.900 175.800 0.081 0.000 1.150 159 F CA -2.821 55.224 58.000 0.074 0.000 1.220 159 F CB 0.915 39.947 39.000 0.054 0.000 1.475 159 F HN 0.023 nan 8.300 nan 0.000 0.521 160 P HA 0.329 nan 4.420 nan 0.000 0.275 160 P C -0.462 176.924 177.300 0.143 0.000 1.227 160 P CA -0.225 62.980 63.100 0.175 0.000 0.781 160 P CB 1.435 33.256 31.700 0.200 0.000 0.906 161 A N 2.678 125.559 122.820 0.102 0.000 2.340 161 A HA 0.432 4.752 4.320 0.000 0.000 0.268 161 A C 0.675 178.290 177.584 0.051 0.000 1.100 161 A CA -0.305 51.777 52.037 0.075 0.000 0.803 161 A CB 0.364 19.397 19.000 0.055 0.000 1.043 161 A HN 0.549 nan 8.150 nan 0.000 0.488 162 M N 1.581 121.205 119.600 0.040 0.000 2.300 162 M HA 0.071 4.551 4.480 0.000 0.000 0.313 162 M C 1.784 178.068 176.300 -0.027 0.000 0.988 162 M CA 0.887 56.188 55.300 0.002 0.000 1.012 162 M CB -0.109 32.506 32.600 0.026 0.000 1.586 162 M HN 0.848 nan 8.290 nan 0.000 0.562 163 S N 0.093 115.796 115.700 0.006 0.000 2.442 163 S HA -0.098 4.372 4.470 0.000 0.000 0.236 163 S C 1.022 175.634 174.600 0.021 0.000 1.007 163 S CA 1.444 59.652 58.200 0.013 0.000 0.965 163 S CB -0.571 62.645 63.200 0.027 0.000 0.773 163 S HN 0.604 nan 8.310 nan 0.000 0.504 164 D N 0.325 120.732 120.400 0.012 0.000 2.670 164 D HA 0.524 5.164 4.640 0.000 0.000 0.255 164 D C 1.184 177.477 176.300 -0.011 0.000 1.286 164 D CA 0.179 54.193 54.000 0.022 0.000 0.830 164 D CB 0.107 40.921 40.800 0.024 0.000 1.065 164 D HN 0.317 nan 8.370 nan 0.000 0.486 165 A N 0.018 122.793 122.820 -0.074 0.000 1.902 165 A HA -0.127 4.193 4.320 0.000 0.000 0.217 165 A C 0.393 177.761 177.584 -0.359 0.000 1.181 165 A CA 0.746 52.631 52.037 -0.254 0.000 0.623 165 A CB -0.799 17.944 19.000 -0.428 0.000 0.818 165 A HN 0.337 nan 8.150 nan 0.000 0.443 166 Y N 0.901 121.215 120.300 0.024 0.000 2.535 166 Y HA 0.343 4.893 4.550 0.000 0.000 0.349 166 Y C 0.082 176.038 175.900 0.093 0.000 0.992 166 Y CA -1.318 56.819 58.100 0.062 0.000 1.248 166 Y CB -0.159 38.332 38.460 0.051 0.000 1.124 166 Y HN 0.291 nan 8.280 nan 0.000 0.520 167 D N 2.955 123.460 120.400 0.175 0.000 2.793 167 D HA -0.152 4.488 4.640 0.000 0.000 0.230 167 D C 1.554 177.955 176.300 0.167 0.000 1.139 167 D CA 0.577 54.663 54.000 0.144 0.000 0.838 167 D CB 0.717 41.591 40.800 0.123 0.000 1.149 167 D HN 0.589 nan 8.370 nan 0.000 0.526 168 R N 3.252 123.825 120.500 0.123 0.000 2.073 168 R HA -0.176 4.164 4.340 0.000 0.000 0.234 168 R C 0.861 177.220 176.300 0.100 0.000 1.134 168 R CA 1.538 57.708 56.100 0.116 0.000 0.952 168 R CB -0.016 30.335 30.300 0.085 0.000 0.850 168 R HN 0.554 nan 8.270 nan 0.000 0.433 169 D N 0.417 120.858 120.400 0.069 0.000 2.123 169 D HA -0.179 4.461 4.640 0.000 0.000 0.196 169 D C 1.895 178.211 176.300 0.026 0.000 0.992 169 D CA 1.150 55.176 54.000 0.044 0.000 0.833 169 D CB -0.124 40.690 40.800 0.024 0.000 0.954 169 D HN 0.198 nan 8.370 nan 0.000 0.455 170 M N 0.220 119.830 119.600 0.016 0.000 2.279 170 M HA -0.045 4.435 4.480 0.000 0.000 0.264 170 M C 1.919 178.171 176.300 -0.080 0.000 1.062 170 M CA 1.039 56.281 55.300 -0.095 0.000 1.099 170 M CB -0.562 31.966 32.600 -0.119 0.000 1.394 170 M HN -0.026 nan 8.290 nan 0.000 0.426 171 R N -0.977 119.601 120.500 0.130 0.000 2.193 171 R HA -0.071 4.269 4.340 0.000 0.000 0.213 171 R C 2.067 178.498 176.300 0.218 0.000 1.055 171 R CA 0.739 56.980 56.100 0.235 0.000 0.995 171 R CB -0.002 30.473 30.300 0.292 0.000 0.893 171 R HN 0.506 nan 8.270 nan 0.000 0.459 172 Q N 0.303 120.194 119.800 0.151 0.000 2.049 172 Q HA -0.073 4.267 4.340 0.000 0.000 0.198 172 Q C 1.810 177.886 176.000 0.128 0.000 0.971 172 Q CA 1.109 57.002 55.803 0.151 0.000 0.833 172 Q CB 0.256 29.047 28.738 0.089 0.000 0.896 172 Q HN 0.089 nan 8.270 nan 0.000 0.434 173 K N 0.412 120.840 120.400 0.046 0.000 2.097 173 K HA -0.069 4.251 4.320 0.000 0.000 0.206 173 K C 2.034 178.652 176.600 0.031 0.000 1.049 173 K CA 1.158 57.451 56.287 0.010 0.000 0.933 173 K CB -0.345 32.111 32.500 -0.072 0.000 0.717 173 K HN 0.160 nan 8.250 nan 0.000 0.442 174 A N 1.454 124.272 122.820 -0.003 0.000 1.883 174 A HA -0.211 4.109 4.320 0.000 0.000 0.217 174 A C 1.962 179.706 177.584 0.265 0.000 1.186 174 A CA 1.673 53.770 52.037 0.100 0.000 0.624 174 A CB -0.839 18.250 19.000 0.149 0.000 0.822 174 A HN 0.392 nan 8.150 nan 0.000 0.444 175 H N -0.898 118.297 119.070 0.208 0.000 2.357 175 H HA -0.035 4.521 4.556 0.000 0.000 0.301 175 H C 2.612 178.059 175.328 0.197 0.000 1.082 175 H CA 1.630 57.783 56.048 0.176 0.000 1.342 175 H CB 0.120 29.939 29.762 0.095 0.000 1.389 175 H HN 0.481 nan 8.280 nan 0.000 0.511 176 S N -0.585 115.274 115.700 0.265 0.000 2.356 176 S HA -0.162 4.308 4.470 0.000 0.000 0.223 176 S C 2.155 176.865 174.600 0.183 0.000 1.032 176 S CA 1.665 59.973 58.200 0.180 0.000 1.005 176 S CB -0.258 63.010 63.200 0.113 0.000 0.867 176 S HN 0.484 nan 8.310 nan 0.000 0.449 177 T N 1.235 115.913 114.554 0.207 0.000 2.746 177 T HA -0.130 4.220 4.350 0.000 0.000 0.267 177 T C 1.344 176.213 174.700 0.283 0.000 1.039 177 T CA 0.947 63.175 62.100 0.214 0.000 1.142 177 T CB -0.315 68.674 68.868 0.203 0.000 0.866 177 T HN 0.581 nan 8.240 nan 0.000 0.444 178 W N 2.614 124.014 121.300 0.166 0.000 2.342 178 W HA -0.143 4.517 4.660 0.000 0.000 0.297 178 W C 1.658 178.167 176.519 -0.016 0.000 1.213 178 W CA 1.114 58.446 57.345 -0.021 0.000 1.251 178 W CB -0.130 29.227 29.460 -0.172 0.000 1.136 178 W HN 0.189 nan 8.180 nan 0.000 0.526 179 K N 0.429 120.953 120.400 0.207 0.000 2.147 179 K HA -0.204 4.116 4.320 0.000 0.000 0.205 179 K C 1.801 178.393 176.600 -0.013 0.000 1.049 179 K CA 1.467 57.811 56.287 0.096 0.000 0.936 179 K CB -0.657 31.918 32.500 0.126 0.000 0.722 179 K HN 0.441 nan 8.250 nan 0.000 0.446 180 Q N 0.026 119.822 119.800 -0.007 0.000 2.297 180 Q HA 0.063 4.403 4.340 0.000 0.000 0.204 180 Q C 1.936 177.876 176.000 -0.100 0.000 0.962 180 Q CA 0.725 56.508 55.803 -0.034 0.000 0.879 180 Q CB -0.018 28.719 28.738 -0.002 0.000 0.947 180 Q HN 0.341 nan 8.270 nan 0.000 0.462 181 M N -0.823 118.658 119.600 -0.198 0.000 2.492 181 M HA 0.094 4.574 4.480 0.000 0.000 0.262 181 M C 0.999 177.118 176.300 -0.300 0.000 1.090 181 M CA 0.768 55.890 55.300 -0.298 0.000 1.110 181 M CB -0.031 32.250 32.600 -0.532 0.000 1.407 181 M HN 0.288 nan 8.290 nan 0.000 0.470 182 G N 2.582 111.228 108.800 -0.256 0.000 2.338 182 G HA2 -0.196 3.764 3.960 0.000 0.000 0.296 182 G HA3 -0.196 3.764 3.960 0.000 0.000 0.296 182 G C -0.276 174.490 174.900 -0.224 0.000 1.040 182 G CA 0.042 45.031 45.100 -0.184 0.000 1.004 182 G HN 0.443 nan 8.290 nan 0.000 0.509 183 E N -0.776 119.213 120.200 -0.353 0.000 2.349 183 E HA 0.295 4.645 4.350 0.000 0.000 0.265 183 E C 1.519 178.069 176.600 -0.083 0.000 1.064 183 E CA -0.444 55.773 56.400 -0.305 0.000 0.886 183 E CB 0.697 30.031 29.700 -0.609 0.000 1.036 183 E HN 0.476 nan 8.360 nan 0.000 0.413 184 Q N 0.948 120.729 119.800 -0.032 0.000 2.016 184 Q HA -0.053 4.287 4.340 0.000 0.000 0.200 184 Q C 0.472 176.518 176.000 0.077 0.000 0.978 184 Q CA 1.235 57.048 55.803 0.017 0.000 0.833 184 Q CB 0.029 28.772 28.738 0.009 0.000 0.895 184 Q HN 0.125 nan 8.270 nan 0.000 0.427 185 R N 1.516 122.092 120.500 0.125 0.000 2.531 185 R HA 0.204 4.544 4.340 0.000 0.000 0.273 185 R C -0.361 176.106 176.300 0.280 0.000 1.070 185 R CA -0.231 55.959 56.100 0.151 0.000 1.112 185 R CB 0.580 30.947 30.300 0.111 0.000 1.049 185 R HN 0.208 nan 8.270 nan 0.000 0.508 186 E N 1.006 121.289 120.200 0.139 0.000 2.349 186 E HA 0.149 4.499 4.350 0.000 0.000 0.265 186 E C -0.401 176.010 176.600 -0.315 0.000 1.064 186 E CA -0.805 55.645 56.400 0.083 0.000 0.886 186 E CB 0.395 30.119 29.700 0.041 0.000 1.036 186 E HN 0.215 nan 8.360 nan 0.000 0.413 187 L N 2.753 123.468 121.223 -0.846 0.000 2.477 187 L HA 0.052 4.392 4.340 0.000 0.000 0.272 187 L C -0.330 176.210 176.870 -0.549 0.000 1.157 187 L CA 0.225 54.268 54.840 -1.327 0.000 0.889 187 L CB 0.019 41.137 42.059 -1.567 0.000 1.158 187 L HN 0.295 nan 8.230 nan 0.000 0.473 188 Q N 4.077 123.566 119.800 -0.519 0.000 2.318 188 Q HA 0.377 4.717 4.340 0.000 0.000 0.222 188 Q C -0.606 175.287 176.000 -0.179 0.000 1.003 188 Q CA -0.166 55.463 55.803 -0.289 0.000 0.936 188 Q CB 1.171 29.577 28.738 -0.553 0.000 1.204 188 Q HN 0.744 nan 8.270 nan 0.000 0.524 189 E N -1.404 118.805 120.200 0.014 0.000 2.352 189 E HA 0.637 4.987 4.350 0.000 0.000 0.280 189 E C -1.222 175.469 176.600 0.152 0.000 0.930 189 E CA -0.422 56.019 56.400 0.068 0.000 0.765 189 E CB 1.616 31.404 29.700 0.146 0.000 1.219 189 E HN 0.707 nan 8.360 nan 0.000 0.434 190 G N 0.990 109.859 108.800 0.115 0.000 2.341 190 G HA2 0.284 4.244 3.960 0.000 0.000 0.299 190 G HA3 0.284 4.244 3.960 0.000 0.000 0.299 190 G C -1.274 173.670 174.900 0.073 0.000 1.274 190 G CA -0.602 44.579 45.100 0.135 0.000 0.853 190 G HN 0.372 nan 8.290 nan 0.000 0.493 191 T N 0.628 115.231 114.554 0.082 0.000 2.767 191 T HA 0.485 4.835 4.350 0.000 0.000 0.288 191 T C -1.148 173.629 174.700 0.128 0.000 0.963 191 T CA 0.087 62.230 62.100 0.071 0.000 1.019 191 T CB 1.034 69.934 68.868 0.054 0.000 0.923 191 T HN 0.475 nan 8.240 nan 0.000 0.468 192 Y N 3.932 124.234 120.300 0.003 0.000 2.328 192 Y HA 0.589 5.139 4.550 0.000 0.000 0.337 192 Y C -0.447 175.483 175.900 0.051 0.000 1.008 192 Y CA -0.786 57.331 58.100 0.028 0.000 1.129 192 Y CB 0.881 39.338 38.460 -0.004 0.000 1.185 192 Y HN 0.431 nan 8.280 nan 0.000 0.476 193 V N 8.899 128.551 119.914 -0.437 0.000 2.435 193 V HA 0.449 4.569 4.120 0.000 0.000 0.290 193 V C -0.809 174.956 176.094 -0.548 0.000 1.030 193 V CA -0.801 61.311 62.300 -0.314 0.000 0.881 193 V CB 1.386 33.111 31.823 -0.164 0.000 0.983 193 V HN 0.905 nan 8.190 nan 0.000 0.445 194 M N 7.555 126.993 119.600 -0.270 0.000 2.336 194 M HA 0.578 5.058 4.480 0.000 0.000 0.342 194 M C -1.609 174.653 176.300 -0.062 0.000 1.128 194 M CA -0.487 54.728 55.300 -0.142 0.000 1.016 194 M CB 1.375 34.003 32.600 0.045 0.000 1.665 194 M HN 0.713 nan 8.290 nan 0.000 0.445 195 L N 2.733 123.954 121.223 -0.004 0.000 2.283 195 L HA 0.813 5.153 4.340 0.000 0.000 0.259 195 L C 0.846 177.776 176.870 0.100 0.000 1.027 195 L CA -0.636 54.225 54.840 0.036 0.000 0.828 195 L CB -0.083 41.985 42.059 0.015 0.000 1.380 195 L HN 0.683 nan 8.230 nan 0.000 0.425 196 G N -1.044 107.816 108.800 0.099 0.000 2.402 196 G HA2 0.396 4.356 3.960 0.000 0.000 0.216 196 G HA3 0.396 4.356 3.960 0.000 0.000 0.216 196 G C 0.746 175.734 174.900 0.147 0.000 1.162 196 G CA 0.766 45.943 45.100 0.128 0.000 0.777 196 G HN 1.410 nan 8.290 nan 0.000 0.539 197 G N 0.139 108.963 108.800 0.041 0.000 2.693 197 G HA2 -0.125 3.836 3.960 0.000 0.000 0.226 197 G HA3 -0.125 3.836 3.960 0.000 0.000 0.226 197 G C -1.016 173.820 174.900 -0.107 0.000 1.354 197 G CA 0.175 45.223 45.100 -0.087 0.000 0.873 197 G HN 0.388 nan 8.290 nan 0.000 0.562 198 P HA 0.086 nan 4.420 nan 0.000 0.245 198 P C 0.612 177.559 177.300 -0.588 0.000 1.206 198 P CA 0.618 63.329 63.100 -0.649 0.000 0.781 198 P CB -0.261 30.987 31.700 -0.753 0.000 0.994 199 N N 0.567 119.054 118.700 -0.356 0.000 2.482 199 N HA 0.003 4.743 4.740 0.000 0.000 0.260 199 N C -0.471 174.863 175.510 -0.294 0.000 1.236 199 N CA -0.207 52.667 53.050 -0.293 0.000 0.938 199 N CB 0.526 38.939 38.487 -0.124 0.000 1.128 199 N HN -0.183 nan 8.380 nan 0.000 0.448 200 F N 0.416 120.328 119.950 -0.065 0.000 2.406 200 F HA 0.165 4.692 4.527 0.000 0.000 0.327 200 F C 1.030 176.814 175.800 -0.025 0.000 1.153 200 F CA -0.382 57.594 58.000 -0.040 0.000 1.218 200 F CB 0.345 39.330 39.000 -0.025 0.000 1.215 200 F HN 0.425 nan 8.300 nan 0.000 0.570 201 E N -0.217 120.103 120.200 0.201 0.000 2.404 201 E HA 0.217 4.567 4.350 0.000 0.000 0.261 201 E C 0.164 176.809 176.600 0.074 0.000 1.074 201 E CA -0.234 56.224 56.400 0.098 0.000 0.917 201 E CB 0.156 29.897 29.700 0.069 0.000 0.965 201 E HN 0.582 nan 8.360 nan 0.000 0.433 202 T N -2.049 112.537 114.554 0.053 0.000 2.824 202 T HA 0.173 4.523 4.350 0.000 0.000 0.277 202 T C 1.186 175.893 174.700 0.011 0.000 0.975 202 T CA -0.808 61.323 62.100 0.051 0.000 0.966 202 T CB 0.746 69.657 68.868 0.071 0.000 1.054 202 T HN 0.122 nan 8.240 nan 0.000 0.533 203 V N 1.357 121.256 119.914 -0.024 0.000 2.343 203 V HA -0.085 4.035 4.120 0.000 0.000 0.247 203 V C 3.102 179.137 176.094 -0.098 0.000 1.051 203 V CA 2.231 64.433 62.300 -0.164 0.000 1.036 203 V CB -1.609 29.892 31.823 -0.536 0.000 0.654 203 V HN 1.069 nan 8.190 nan 0.000 0.451 204 A N -0.380 122.447 122.820 0.012 0.000 1.933 204 A HA -0.248 4.072 4.320 0.000 0.000 0.218 204 A C 2.163 179.760 177.584 0.023 0.000 1.175 204 A CA 1.931 53.996 52.037 0.048 0.000 0.628 204 A CB -0.437 18.627 19.000 0.106 0.000 0.814 204 A HN 0.630 nan 8.150 nan 0.000 0.444 205 E N -1.072 119.142 120.200 0.023 0.000 2.106 205 E HA -0.165 4.185 4.350 0.000 0.000 0.192 205 E C 2.094 178.696 176.600 0.004 0.000 0.984 205 E CA 1.031 57.443 56.400 0.020 0.000 0.806 205 E CB -0.383 29.334 29.700 0.028 0.000 0.750 205 E HN 0.724 nan 8.360 nan 0.000 0.458 206 C N 1.142 120.435 119.300 -0.012 0.000 2.432 206 C HA -0.112 4.348 4.460 0.000 0.000 0.277 206 C C 2.581 177.550 174.990 -0.034 0.000 1.249 206 C CA 0.956 59.958 59.018 -0.027 0.000 1.725 206 C CB -0.712 27.003 27.740 -0.043 0.000 2.028 206 C HN 0.322 nan 8.230 nan 0.000 0.477 207 R N 0.385 120.861 120.500 -0.041 0.000 2.081 207 R HA -0.086 4.254 4.340 0.000 0.000 0.235 207 R C 2.401 178.691 176.300 -0.017 0.000 1.131 207 R CA 1.799 57.877 56.100 -0.036 0.000 0.960 207 R CB -0.599 29.680 30.300 -0.036 0.000 0.856 207 R HN 0.719 nan 8.270 nan 0.000 0.436 208 L N 0.892 122.113 121.223 -0.003 0.000 2.017 208 L HA -0.172 4.168 4.340 0.000 0.000 0.208 208 L C 1.946 178.821 176.870 0.009 0.000 1.073 208 L CA 1.557 56.403 54.840 0.009 0.000 0.745 208 L CB -0.213 41.859 42.059 0.021 0.000 0.894 208 L HN 0.212 nan 8.230 nan 0.000 0.432 209 L N -0.021 121.203 121.223 0.002 0.000 2.083 209 L HA -0.213 4.127 4.340 0.000 0.000 0.209 209 L C 2.868 179.730 176.870 -0.013 0.000 1.083 209 L CA 1.224 56.063 54.840 -0.002 0.000 0.752 209 L CB -0.582 41.468 42.059 -0.015 0.000 0.899 209 L HN 0.317 nan 8.230 nan 0.000 0.433 210 R N 0.724 121.208 120.500 -0.027 0.000 2.081 210 R HA -0.127 4.213 4.340 0.000 0.000 0.235 210 R C 1.943 178.227 176.300 -0.027 0.000 1.131 210 R CA 1.471 57.547 56.100 -0.042 0.000 0.960 210 R CB -0.594 29.673 30.300 -0.056 0.000 0.856 210 R HN 0.278 nan 8.270 nan 0.000 0.436 211 N N 0.335 119.026 118.700 -0.015 0.000 2.453 211 N HA -0.081 4.659 4.740 0.000 0.000 0.183 211 N C 1.193 176.708 175.510 0.008 0.000 1.041 211 N CA 0.878 53.925 53.050 -0.005 0.000 0.900 211 N CB 0.048 38.535 38.487 -0.000 0.000 0.961 211 N HN 0.320 nan 8.380 nan 0.000 0.443 212 L N -0.779 120.454 121.223 0.017 0.000 2.554 212 L HA 0.102 4.442 4.340 0.000 0.000 0.226 212 L C 1.244 178.135 176.870 0.034 0.000 1.137 212 L CA 0.413 55.277 54.840 0.040 0.000 0.863 212 L CB -0.177 41.918 42.059 0.061 0.000 0.985 212 L HN 0.165 nan 8.230 nan 0.000 0.451 213 G N -0.034 108.773 108.800 0.011 0.000 2.134 213 G HA2 -0.187 3.773 3.960 0.000 0.000 0.209 213 G HA3 -0.187 3.773 3.960 0.000 0.000 0.209 213 G C 0.245 175.145 174.900 0.001 0.000 0.993 213 G CA -0.108 44.995 45.100 0.006 0.000 0.669 213 G HN 0.453 nan 8.290 nan 0.000 0.519 214 A N -0.204 122.610 122.820 -0.009 0.000 2.316 214 A HA 0.673 4.993 4.320 0.000 0.000 0.284 214 A C 0.902 178.461 177.584 -0.042 0.000 1.115 214 A CA 0.401 52.429 52.037 -0.015 0.000 0.812 214 A CB 0.561 19.543 19.000 -0.032 0.000 1.064 214 A HN 0.150 nan 8.150 nan 0.000 0.489 215 D N 0.217 120.610 120.400 -0.012 0.000 2.422 215 D HA 0.342 4.982 4.640 0.000 0.000 0.218 215 D C 0.431 176.771 176.300 0.067 0.000 1.047 215 D CA 1.288 55.256 54.000 -0.053 0.000 0.885 215 D CB 0.701 41.529 40.800 0.046 0.000 1.035 215 D HN 0.677 nan 8.370 nan 0.000 0.502 216 A N 0.590 123.478 122.820 0.114 0.000 2.572 216 A HA 0.565 4.885 4.320 0.000 0.000 0.295 216 A C -1.473 176.071 177.584 -0.067 0.000 1.072 216 A CA -0.571 51.551 52.037 0.142 0.000 0.691 216 A CB 2.394 21.580 19.000 0.310 0.000 1.291 216 A HN -0.068 nan 8.150 nan 0.000 0.404 217 V N 0.868 120.737 119.914 -0.074 0.000 2.656 217 V HA 0.947 5.067 4.120 0.000 0.000 0.307 217 V C 0.138 176.154 176.094 -0.130 0.000 1.051 217 V CA 0.701 62.865 62.300 -0.228 0.000 0.893 217 V CB 1.794 33.562 31.823 -0.091 0.000 0.999 217 V HN 1.935 nan 8.190 nan 0.000 0.426 218 G N 4.454 113.089 108.800 -0.275 0.000 2.645 218 G HA2 0.521 4.482 3.960 0.000 0.000 0.292 218 G HA3 0.521 4.482 3.960 0.000 0.000 0.292 218 G C -0.847 174.153 174.900 0.168 0.000 1.415 218 G CA -0.677 44.505 45.100 0.137 0.000 0.785 218 G HN 0.702 nan 8.290 nan 0.000 0.483 219 M N 1.349 121.137 119.600 0.314 0.000 2.778 219 M HA 0.349 4.829 4.480 0.000 0.000 0.359 219 M C 0.466 177.004 176.300 0.397 0.000 1.216 219 M CA -0.333 55.166 55.300 0.332 0.000 0.935 219 M CB 0.675 33.514 32.600 0.398 0.000 1.330 219 M HN 0.593 nan 8.290 nan 0.000 0.516 220 S N -2.768 113.159 115.700 0.378 0.000 2.929 220 S HA 0.662 5.133 4.470 0.000 0.000 0.311 220 S C 0.547 175.215 174.600 0.113 0.000 1.213 220 S CA 0.219 58.554 58.200 0.225 0.000 0.908 220 S CB 1.569 64.887 63.200 0.197 0.000 1.287 220 S HN 0.246 nan 8.310 nan 0.000 0.594 221 T N 0.208 114.734 114.554 -0.048 0.000 12.724 221 T HA -0.281 4.069 4.350 0.000 0.000 0.418 221 T C 1.404 176.013 174.700 -0.151 0.000 1.446 221 T CA 1.814 63.824 62.100 -0.150 0.000 2.382 221 T CB -2.263 66.400 68.868 -0.342 0.000 2.829 221 T HN 1.051 nan 8.240 nan 0.000 0.744 222 V N 3.653 123.482 119.914 -0.141 0.000 2.278 222 V HA -0.196 3.924 4.120 0.000 0.000 0.251 222 V C 0.091 175.976 176.094 -0.348 0.000 1.062 222 V CA 2.774 64.888 62.300 -0.309 0.000 1.038 222 V CB -1.640 29.929 31.823 -0.424 0.000 0.646 222 V HN 0.544 nan 8.190 nan 0.000 0.447 223 P HA -0.151 nan 4.420 nan 0.000 0.217 223 P C 1.449 178.592 177.300 -0.262 0.000 1.150 223 P CA 1.444 64.254 63.100 -0.483 0.000 0.832 223 P CB 0.048 31.265 31.700 -0.805 0.000 0.787 224 E N -0.232 119.850 120.200 -0.197 0.000 2.072 224 E HA -0.093 4.257 4.350 0.000 0.000 0.191 224 E C 2.138 178.662 176.600 -0.126 0.000 0.985 224 E CA 0.944 57.258 56.400 -0.144 0.000 0.801 224 E CB -0.629 28.995 29.700 -0.126 0.000 0.750 224 E HN 0.013 nan 8.360 nan 0.000 0.452 225 V N 1.181 121.021 119.914 -0.123 0.000 2.343 225 V HA -0.249 3.871 4.120 0.000 0.000 0.247 225 V C 2.184 178.223 176.094 -0.093 0.000 1.051 225 V CA 1.486 63.717 62.300 -0.114 0.000 1.036 225 V CB -0.365 31.407 31.823 -0.085 0.000 0.654 225 V HN 0.261 nan 8.190 nan 0.000 0.451 226 I N -0.411 120.109 120.570 -0.083 0.000 2.179 226 I HA -0.216 3.954 4.170 0.000 0.000 0.242 226 I C 2.353 178.442 176.117 -0.048 0.000 1.088 226 I CA 1.327 62.597 61.300 -0.050 0.000 1.357 226 I CB -0.362 37.585 38.000 -0.088 0.000 1.051 226 I HN 0.129 nan 8.210 nan 0.000 0.409 227 V N 0.822 120.682 119.914 -0.090 0.000 2.427 227 V HA -0.268 3.852 4.120 0.000 0.000 0.248 227 V C 2.646 178.704 176.094 -0.059 0.000 1.051 227 V CA 1.830 64.076 62.300 -0.089 0.000 1.048 227 V CB -0.940 30.796 31.823 -0.146 0.000 0.666 227 V HN 0.489 nan 8.190 nan 0.000 0.456 228 A N 0.051 122.828 122.820 -0.072 0.000 1.858 228 A HA -0.200 4.120 4.320 0.000 0.000 0.216 228 A C 2.362 179.927 177.584 -0.032 0.000 1.190 228 A CA 1.543 53.547 52.037 -0.056 0.000 0.617 228 A CB -0.453 18.511 19.000 -0.059 0.000 0.827 228 A HN 0.387 nan 8.150 nan 0.000 0.443 229 R N -0.809 119.671 120.500 -0.032 0.000 2.081 229 R HA -0.125 4.215 4.340 0.000 0.000 0.235 229 R C 2.165 178.481 176.300 0.026 0.000 1.131 229 R CA 1.535 57.624 56.100 -0.018 0.000 0.960 229 R CB -1.304 28.977 30.300 -0.033 0.000 0.856 229 R HN 0.862 nan 8.270 nan 0.000 0.436 230 H N 0.613 119.656 119.070 -0.045 0.000 2.352 230 H HA -0.139 4.417 4.556 0.000 0.000 0.299 230 H C 1.398 176.723 175.328 -0.004 0.000 1.097 230 H CA 2.009 58.042 56.048 -0.025 0.000 1.311 230 H CB 0.165 29.900 29.762 -0.045 0.000 1.377 230 H HN 0.348 nan 8.280 nan 0.000 0.504 231 C N -0.368 118.905 119.300 -0.045 0.000 2.625 231 C HA 0.548 5.008 4.460 0.000 0.000 0.285 231 C C 1.671 176.650 174.990 -0.018 0.000 1.279 231 C CA 0.286 59.278 59.018 -0.045 0.000 1.698 231 C CB -0.715 27.027 27.740 0.004 0.000 1.821 231 C HN 0.771 nan 8.230 nan 0.000 0.600 232 G N 0.859 109.640 108.800 -0.032 0.000 2.157 232 G HA2 -0.204 3.756 3.960 0.000 0.000 0.248 232 G HA3 -0.204 3.756 3.960 0.000 0.000 0.248 232 G C -0.150 174.748 174.900 -0.003 0.000 0.979 232 G CA 0.233 45.323 45.100 -0.016 0.000 0.650 232 G HN 0.660 nan 8.290 nan 0.000 0.529 233 L N 0.521 121.741 121.223 -0.004 0.000 2.397 233 L HA 0.416 4.756 4.340 0.000 0.000 0.271 233 L C 1.355 178.223 176.870 -0.004 0.000 1.148 233 L CA -0.794 54.049 54.840 0.004 0.000 0.825 233 L CB 0.843 42.907 42.059 0.008 0.000 1.117 233 L HN 0.311 nan 8.230 nan 0.000 0.456 234 R N 2.234 122.739 120.500 0.008 0.000 2.390 234 R HA 0.476 4.816 4.340 0.000 0.000 0.291 234 R C -1.368 174.947 176.300 0.025 0.000 1.070 234 R CA -0.413 55.695 56.100 0.014 0.000 1.014 234 R CB 0.998 31.312 30.300 0.023 0.000 1.007 234 R HN 0.429 nan 8.270 nan 0.000 0.466 235 V N 5.755 125.680 119.914 0.018 0.000 2.604 235 V HA 0.547 4.667 4.120 0.000 0.000 0.305 235 V C -0.903 175.293 176.094 0.171 0.000 1.043 235 V CA -0.683 61.632 62.300 0.026 0.000 0.888 235 V CB 1.480 33.221 31.823 -0.137 0.000 0.995 235 V HN 0.735 nan 8.190 nan 0.000 0.429 236 F N 2.530 122.514 119.950 0.056 0.000 2.601 236 F HA 0.927 5.454 4.527 0.000 0.000 0.309 236 F C -0.030 175.851 175.800 0.136 0.000 1.089 236 F CA -0.178 57.902 58.000 0.134 0.000 0.940 236 F CB 2.205 41.254 39.000 0.082 0.000 1.273 236 F HN 0.739 nan 8.300 nan 0.000 0.450 237 G N 3.103 111.354 108.800 -0.914 0.000 2.623 237 G HA2 0.641 4.601 3.960 0.000 0.000 0.290 237 G HA3 0.641 4.601 3.960 0.000 0.000 0.290 237 G C -2.241 172.275 174.900 -0.639 0.000 1.437 237 G CA -0.491 44.154 45.100 -0.759 0.000 0.798 237 G HN 1.124 nan 8.290 nan 0.000 0.488 238 F N -1.401 118.282 119.950 -0.445 0.000 2.693 238 F HA 0.850 5.377 4.527 0.000 0.000 0.309 238 F C -0.567 175.123 175.800 -0.184 0.000 1.129 238 F CA -1.264 56.564 58.000 -0.287 0.000 0.948 238 F CB 1.502 40.397 39.000 -0.175 0.000 1.315 238 F HN 0.463 nan 8.300 nan 0.000 0.447 239 S N 1.875 117.640 115.700 0.109 0.000 2.501 239 S HA 0.676 5.146 4.470 0.000 0.000 0.301 239 S C -1.280 173.421 174.600 0.168 0.000 1.096 239 S CA -0.643 57.606 58.200 0.082 0.000 1.063 239 S CB 1.698 64.960 63.200 0.103 0.000 1.042 239 S HN 0.793 nan 8.310 nan 0.000 0.494 240 L N 4.227 125.547 121.223 0.161 0.000 2.264 240 L HA 0.514 4.854 4.340 0.000 0.000 0.289 240 L C -0.816 176.102 176.870 0.079 0.000 1.044 240 L CA -0.325 54.590 54.840 0.125 0.000 0.807 240 L CB 0.286 42.435 42.059 0.149 0.000 1.192 240 L HN 0.470 nan 8.230 nan 0.000 0.425 241 I N 5.658 126.239 120.570 0.020 0.000 2.372 241 I HA 0.055 4.225 4.170 0.000 0.000 0.298 241 I C 1.461 177.609 176.117 0.050 0.000 1.137 241 I CA 0.327 61.653 61.300 0.043 0.000 1.314 241 I CB -0.096 37.904 38.000 -0.000 0.000 1.444 241 I HN 0.841 nan 8.210 nan 0.000 0.541 242 T N 2.161 116.757 114.554 0.070 0.000 3.067 242 T HA 0.076 4.426 4.350 0.000 0.000 0.257 242 T C 0.622 175.338 174.700 0.026 0.000 1.105 242 T CA -0.041 62.089 62.100 0.050 0.000 1.104 242 T CB -0.015 68.893 68.868 0.067 0.000 0.925 242 T HN 0.664 nan 8.240 nan 0.000 0.498 243 N N -0.215 118.503 118.700 0.030 0.000 2.935 243 N HA 0.188 4.928 4.740 0.000 0.000 0.248 243 N C -2.179 173.339 175.510 0.014 0.000 1.276 243 N CA -0.851 52.196 53.050 -0.005 0.000 0.906 243 N CB 1.481 39.928 38.487 -0.067 0.000 1.564 243 N HN 0.035 nan 8.380 nan 0.000 0.500 244 K N 1.111 121.510 120.400 -0.001 0.000 2.253 244 K HA 0.299 4.620 4.320 0.000 0.000 0.277 244 K C 0.315 176.899 176.600 -0.027 0.000 1.053 244 K CA -0.812 55.481 56.287 0.009 0.000 0.892 244 K CB 1.487 33.993 32.500 0.010 0.000 1.102 244 K HN 0.485 nan 8.250 nan 0.000 0.469 245 V N 1.889 121.791 119.914 -0.020 0.000 2.694 245 V HA 0.045 4.165 4.120 0.000 0.000 0.306 245 V C 0.505 176.567 176.094 -0.055 0.000 1.054 245 V CA -0.532 61.743 62.300 -0.040 0.000 1.161 245 V CB -0.069 31.744 31.823 -0.017 0.000 0.916 245 V HN 0.488 nan 8.190 nan 0.000 0.490 246 I N 6.319 126.848 120.570 -0.068 0.000 2.662 246 I HA 0.076 4.246 4.170 0.000 0.000 0.285 246 I C 0.959 177.014 176.117 -0.105 0.000 1.161 246 I CA 0.422 61.674 61.300 -0.080 0.000 1.415 246 I CB 0.578 38.532 38.000 -0.076 0.000 1.385 246 I HN 0.787 nan 8.210 nan 0.000 0.552 247 M N 4.279 123.809 119.600 -0.116 0.000 2.333 247 M HA 0.105 4.585 4.480 0.000 0.000 0.257 247 M C -0.109 176.059 176.300 -0.219 0.000 1.078 247 M CA 0.230 55.443 55.300 -0.145 0.000 1.005 247 M CB -0.285 32.254 32.600 -0.101 0.000 1.444 247 M HN 0.704 nan 8.290 nan 0.000 0.496 248 D N -2.838 117.420 120.400 -0.237 0.000 2.570 248 D HA 0.205 4.845 4.640 0.000 0.000 0.244 248 D C -0.122 176.003 176.300 -0.293 0.000 1.178 248 D CA -0.636 53.190 54.000 -0.290 0.000 0.881 248 D CB 0.516 41.245 40.800 -0.118 0.000 1.453 248 D HN -0.026 nan 8.370 nan 0.000 0.447 249 Y N -0.617 119.682 120.300 -0.003 0.000 2.546 249 Y HA 0.123 4.673 4.550 0.000 0.000 0.287 249 Y C 1.336 177.234 175.900 -0.002 0.000 1.158 249 Y CA 0.220 58.319 58.100 -0.002 0.000 1.307 249 Y CB 0.226 38.686 38.460 -0.001 0.000 1.036 249 Y HN 0.405 nan 8.280 nan 0.000 0.532 250 E N -0.085 120.176 120.200 0.102 0.000 2.385 250 E HA -0.024 4.326 4.350 0.000 0.000 0.194 250 E C 0.954 177.573 176.600 0.032 0.000 1.013 250 E CA 0.106 56.544 56.400 0.064 0.000 0.866 250 E CB 0.147 29.875 29.700 0.046 0.000 0.832 250 E HN 0.063 nan 8.360 nan 0.000 0.500 251 S N 0.692 116.399 115.700 0.011 0.000 2.572 251 S HA -0.014 4.456 4.470 0.000 0.000 0.279 251 S C 0.821 175.425 174.600 0.005 0.000 1.341 251 S CA -0.306 57.892 58.200 -0.003 0.000 1.043 251 S CB 0.621 63.805 63.200 -0.027 0.000 0.887 251 S HN 0.102 nan 8.310 nan 0.000 0.516 252 Q N 2.945 122.745 119.800 0.000 0.000 2.282 252 Q HA 0.220 4.560 4.340 0.000 0.000 0.206 252 Q C 1.063 177.059 176.000 -0.007 0.000 0.878 252 Q CA 0.034 55.839 55.803 0.002 0.000 0.944 252 Q CB -0.027 28.712 28.738 0.003 0.000 1.100 252 Q HN 0.740 nan 8.270 nan 0.000 0.509 253 G N 1.673 110.462 108.800 -0.018 0.000 2.667 253 G HA2 0.297 4.257 3.960 0.000 0.000 0.250 253 G HA3 0.297 4.257 3.960 0.000 0.000 0.250 253 G C -0.666 174.210 174.900 -0.039 0.000 1.212 253 G CA -0.209 44.872 45.100 -0.032 0.000 0.874 253 G HN 0.035 nan 8.290 nan 0.000 0.561 254 K N -0.373 119.990 120.400 -0.061 0.000 2.587 254 K HA 0.484 4.804 4.320 0.000 0.000 0.256 254 K C -0.277 176.231 176.600 -0.153 0.000 0.974 254 K CA -0.683 55.559 56.287 -0.075 0.000 0.855 254 K CB 1.543 34.024 32.500 -0.033 0.000 1.292 254 K HN 0.783 nan 8.250 nan 0.000 0.444 255 A N 3.107 125.762 122.820 -0.275 0.000 2.498 255 A HA 0.282 4.602 4.320 0.000 0.000 0.239 255 A C -0.452 176.768 177.584 -0.608 0.000 1.068 255 A CA 0.213 51.878 52.037 -0.619 0.000 0.766 255 A CB -0.330 18.001 19.000 -1.116 0.000 1.003 255 A HN 0.875 nan 8.150 nan 0.000 0.497 256 N N -0.673 117.732 118.700 -0.491 0.000 2.431 256 N HA 0.281 5.021 4.740 0.000 0.000 0.275 256 N C -0.135 175.449 175.510 0.124 0.000 1.091 256 N CA -0.657 52.369 53.050 -0.039 0.000 0.922 256 N CB 0.801 39.296 38.487 0.014 0.000 1.666 256 N HN 0.503 nan 8.380 nan 0.000 0.484 257 H N 0.827 120.056 119.070 0.265 0.000 2.387 257 H HA -0.073 4.483 4.556 0.000 0.000 0.299 257 H C 0.783 176.181 175.328 0.117 0.000 1.099 257 H CA 2.222 58.407 56.048 0.228 0.000 1.315 257 H CB 0.330 30.205 29.762 0.187 0.000 1.380 257 H HN 0.748 nan 8.280 nan 0.000 0.513 258 E N 0.544 120.791 120.200 0.079 0.000 2.070 258 E HA -0.175 4.175 4.350 0.000 0.000 0.197 258 E C 2.211 178.784 176.600 -0.044 0.000 1.004 258 E CA 1.734 58.130 56.400 -0.007 0.000 0.805 258 E CB -0.158 29.560 29.700 0.031 0.000 0.744 258 E HN 0.666 nan 8.360 nan 0.000 0.451 259 E N 0.005 120.189 120.200 -0.027 0.000 2.208 259 E HA -0.092 4.258 4.350 0.000 0.000 0.193 259 E C 2.062 178.636 176.600 -0.042 0.000 0.988 259 E CA 0.725 57.104 56.400 -0.035 0.000 0.828 259 E CB 0.074 29.750 29.700 -0.040 0.000 0.763 259 E HN 0.079 nan 8.360 nan 0.000 0.478 260 V N 1.633 121.519 119.914 -0.047 0.000 2.358 260 V HA -0.235 3.885 4.120 0.000 0.000 0.246 260 V C 2.267 178.319 176.094 -0.070 0.000 1.047 260 V CA 1.365 63.650 62.300 -0.025 0.000 1.035 260 V CB -0.330 31.531 31.823 0.063 0.000 0.658 260 V HN 0.286 nan 8.190 nan 0.000 0.452 261 L N -0.225 120.896 121.223 -0.169 0.000 2.093 261 L HA -0.161 4.179 4.340 0.000 0.000 0.208 261 L C 2.618 179.449 176.870 -0.065 0.000 1.085 261 L CA 1.620 56.372 54.840 -0.146 0.000 0.755 261 L CB -0.536 41.401 42.059 -0.202 0.000 0.904 261 L HN 0.385 nan 8.230 nan 0.000 0.435 262 E N 0.802 120.972 120.200 -0.051 0.000 2.077 262 E HA -0.192 4.158 4.350 0.000 0.000 0.193 262 E C 2.129 178.721 176.600 -0.013 0.000 0.989 262 E CA 1.577 57.962 56.400 -0.025 0.000 0.800 262 E CB -0.098 29.589 29.700 -0.020 0.000 0.746 262 E HN 0.339 nan 8.360 nan 0.000 0.452 263 A N 0.225 123.038 122.820 -0.010 0.000 1.908 263 A HA -0.068 4.252 4.320 0.000 0.000 0.218 263 A C 2.482 180.076 177.584 0.015 0.000 1.181 263 A CA 1.851 53.891 52.037 0.005 0.000 0.627 263 A CB -1.379 17.627 19.000 0.010 0.000 0.818 263 A HN 0.419 nan 8.150 nan 0.000 0.445 264 G N 0.456 109.264 108.800 0.013 0.000 2.422 264 G HA2 -0.282 3.678 3.960 0.000 0.000 0.218 264 G HA3 -0.282 3.678 3.960 0.000 0.000 0.218 264 G C 1.591 176.504 174.900 0.022 0.000 1.146 264 G CA 1.471 46.586 45.100 0.025 0.000 0.769 264 G HN 0.754 nan 8.290 nan 0.000 0.547 265 K N 0.209 120.613 120.400 0.007 0.000 2.057 265 K HA -0.021 4.299 4.320 0.000 0.000 0.206 265 K C 2.252 178.859 176.600 0.012 0.000 1.050 265 K CA 1.379 57.671 56.287 0.008 0.000 0.935 265 K CB -0.252 32.248 32.500 -0.000 0.000 0.715 265 K HN 0.219 nan 8.250 nan 0.000 0.439 266 Q N 0.101 119.907 119.800 0.011 0.000 2.224 266 Q HA 0.005 4.345 4.340 0.000 0.000 0.203 266 Q C 1.889 177.900 176.000 0.017 0.000 0.970 266 Q CA 1.545 57.354 55.803 0.011 0.000 0.865 266 Q CB 0.007 28.750 28.738 0.007 0.000 0.922 266 Q HN 0.559 nan 8.270 nan 0.000 0.445 267 A N 0.267 123.104 122.820 0.029 0.000 2.303 267 A HA 0.408 4.728 4.320 0.000 0.000 0.217 267 A C 2.194 179.812 177.584 0.056 0.000 1.205 267 A CA 0.733 52.795 52.037 0.042 0.000 0.875 267 A CB -0.078 18.955 19.000 0.055 0.000 0.910 267 A HN 0.258 nan 8.150 nan 0.000 0.501 268 A N 1.027 123.877 122.820 0.051 0.000 1.903 268 A HA -0.313 4.008 4.320 0.000 0.000 0.219 268 A C 2.127 179.745 177.584 0.056 0.000 1.191 268 A CA 2.349 54.421 52.037 0.059 0.000 0.638 268 A CB -0.698 18.325 19.000 0.038 0.000 0.823 268 A HN 0.662 nan 8.150 nan 0.000 0.451 269 Q N 0.334 120.154 119.800 0.034 0.000 2.002 269 Q HA -0.206 4.134 4.340 0.000 0.000 0.204 269 Q C 1.964 177.979 176.000 0.025 0.000 0.988 269 Q CA 2.035 57.852 55.803 0.023 0.000 0.843 269 Q CB -0.624 28.117 28.738 0.006 0.000 0.908 269 Q HN 0.742 nan 8.270 nan 0.000 0.420 270 K N -0.132 120.277 120.400 0.014 0.000 2.147 270 K HA -0.145 4.175 4.320 0.000 0.000 0.205 270 K C 1.803 178.438 176.600 0.058 0.000 1.049 270 K CA 1.050 57.331 56.287 -0.009 0.000 0.936 270 K CB -0.096 32.383 32.500 -0.036 0.000 0.722 270 K HN 0.208 nan 8.250 nan 0.000 0.446 271 L N 1.899 123.186 121.223 0.108 0.000 2.109 271 L HA -0.052 4.288 4.340 0.000 0.000 0.207 271 L C 1.906 178.900 176.870 0.206 0.000 1.086 271 L CA 1.670 56.625 54.840 0.191 0.000 0.760 271 L CB -0.626 41.569 42.059 0.227 0.000 0.910 271 L HN 0.203 nan 8.230 nan 0.000 0.437 272 E N -0.808 119.473 120.200 0.135 0.000 2.051 272 E HA -0.250 4.100 4.350 0.000 0.000 0.192 272 E C 2.168 178.824 176.600 0.093 0.000 0.991 272 E CA 1.571 58.034 56.400 0.105 0.000 0.799 272 E CB -0.055 29.684 29.700 0.065 0.000 0.748 272 E HN 0.583 nan 8.360 nan 0.000 0.449 273 Q N -0.280 119.567 119.800 0.078 0.000 2.061 273 Q HA -0.195 4.145 4.340 0.000 0.000 0.204 273 Q C 2.110 178.179 176.000 0.116 0.000 0.984 273 Q CA 1.582 57.421 55.803 0.060 0.000 0.846 273 Q CB -0.454 28.293 28.738 0.014 0.000 0.902 273 Q HN 0.336 nan 8.270 nan 0.000 0.421 274 F N 1.174 121.109 119.950 -0.026 0.000 2.095 274 F HA -0.258 4.269 4.527 0.000 0.000 0.298 274 F C 2.053 177.878 175.800 0.042 0.000 1.104 274 F CA 0.993 58.992 58.000 -0.002 0.000 1.232 274 F CB 0.092 39.101 39.000 0.015 0.000 0.987 274 F HN -0.143 nan 8.300 nan 0.000 0.475 275 V N -0.641 119.274 119.914 0.001 0.000 2.343 275 V HA -0.300 3.820 4.120 0.000 0.000 0.247 275 V C 2.518 178.582 176.094 -0.050 0.000 1.051 275 V CA 1.976 64.250 62.300 -0.042 0.000 1.036 275 V CB -0.826 31.077 31.823 0.134 0.000 0.654 275 V HN 0.490 nan 8.190 nan 0.000 0.451 276 S N -0.337 115.360 115.700 -0.004 0.000 2.356 276 S HA -0.172 4.298 4.470 0.000 0.000 0.223 276 S C 1.977 176.557 174.600 -0.034 0.000 1.032 276 S CA 1.448 59.641 58.200 -0.011 0.000 1.005 276 S CB -0.308 62.896 63.200 0.007 0.000 0.867 276 S HN 0.327 nan 8.310 nan 0.000 0.449 277 L N 1.701 122.905 121.223 -0.032 0.000 2.042 277 L HA 0.033 4.373 4.340 0.000 0.000 0.210 277 L C 2.290 179.109 176.870 -0.085 0.000 1.076 277 L CA 1.544 56.364 54.840 -0.034 0.000 0.749 277 L CB -1.158 40.909 42.059 0.013 0.000 0.893 277 L HN 0.394 nan 8.230 nan 0.000 0.432 278 L N -1.977 119.143 121.223 -0.170 0.000 2.131 278 L HA -0.261 4.079 4.340 0.000 0.000 0.210 278 L C 2.496 179.270 176.870 -0.160 0.000 1.092 278 L CA 0.634 55.330 54.840 -0.240 0.000 0.759 278 L CB -0.388 41.428 42.059 -0.405 0.000 0.903 278 L HN 0.280 nan 8.230 nan 0.000 0.435 279 M N -0.404 119.134 119.600 -0.104 0.000 2.106 279 M HA -0.238 4.242 4.480 0.000 0.000 0.259 279 M C 2.542 178.804 176.300 -0.064 0.000 1.068 279 M CA 2.122 57.380 55.300 -0.069 0.000 1.100 279 M CB -1.386 31.189 32.600 -0.042 0.000 1.351 279 M HN 0.303 nan 8.290 nan 0.000 0.404 280 A N -1.157 121.628 122.820 -0.058 0.000 2.024 280 A HA -0.115 4.205 4.320 0.000 0.000 0.220 280 A C 2.460 180.012 177.584 -0.054 0.000 1.164 280 A CA 2.026 54.035 52.037 -0.045 0.000 0.643 280 A CB -0.722 18.257 19.000 -0.035 0.000 0.806 280 A HN 0.506 nan 8.150 nan 0.000 0.451 281 S N -0.665 114.986 115.700 -0.081 0.000 2.453 281 S HA 0.136 4.606 4.470 0.000 0.000 0.231 281 S C 0.879 175.428 174.600 -0.085 0.000 1.005 281 S CA 0.418 58.564 58.200 -0.090 0.000 0.949 281 S CB -0.364 62.752 63.200 -0.139 0.000 0.774 281 S HN 0.527 nan 8.310 nan 0.000 0.510 282 I N 0.000 120.519 120.570 -0.084 0.000 2.984 282 I HA 0.000 4.170 4.170 0.000 0.000 0.288 282 I CA 0.000 61.262 61.300 -0.064 0.000 1.566 282 I CB 0.000 37.962 38.000 -0.063 0.000 1.214 282 I HN 0.000 nan 8.210 nan 0.000 0.494