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 1s2g_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKAVVPTGKI YLGSPFYSDA QRERAAKAKE LLAKNPSIAH VFFPFDXGFT DATA SEQUENCE DPDEKXPEIG GIRSMVWRDA TYQNDLTGIS NATCGVFLYD MDQLDDGSAF DATA SEQUENCE EIGFMRAMHK PVILVPFTEH PEKEKKMNLM IAQGVTTIID GNTEFEKLAD DATA SEQUENCE YNFNECPSNP VRGYGIY 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 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 2 K N 1.764 122.158 120.400 -0.011 0.000 2.412 2 K HA 0.837 5.140 4.320 -0.029 0.000 0.284 2 K C 0.372 176.971 176.600 -0.002 0.000 1.046 2 K CA 0.270 56.551 56.287 -0.009 0.000 0.999 2 K CB -0.749 31.747 32.500 -0.008 0.000 0.941 2 K HN 2.171 nan 8.250 nan 0.000 0.474 3 A N 2.301 125.123 122.820 0.002 0.000 2.477 3 A HA 0.392 4.695 4.320 -0.029 0.000 0.246 3 A C 1.458 179.048 177.584 0.010 0.000 1.078 3 A CA -0.170 51.873 52.037 0.010 0.000 0.770 3 A CB 0.599 19.610 19.000 0.019 0.000 1.011 3 A HN 0.860 nan 8.150 nan 0.000 0.494 4 V N 1.951 121.872 119.914 0.011 0.000 2.591 4 V HA 0.134 4.236 4.120 -0.029 0.000 0.249 4 V C 1.004 177.106 176.094 0.014 0.000 1.053 4 V CA 2.236 64.542 62.300 0.010 0.000 1.068 4 V CB -1.172 30.656 31.823 0.009 0.000 0.689 4 V HN 1.000 nan 8.190 nan 0.000 0.462 5 V N -1.520 118.405 119.914 0.018 0.000 3.087 5 V HA 0.680 4.783 4.120 -0.029 0.000 0.306 5 V C -3.026 173.087 176.094 0.032 0.000 1.187 5 V CA -2.525 59.788 62.300 0.023 0.000 0.999 5 V CB 2.058 33.893 31.823 0.021 0.000 1.049 5 V HN -0.031 nan 8.190 nan 0.000 0.431 6 P HA 0.282 nan 4.420 nan 0.000 0.264 6 P C 0.623 177.957 177.300 0.058 0.000 1.193 6 P CA 0.985 64.118 63.100 0.055 0.000 0.763 6 P CB 0.749 32.485 31.700 0.059 0.000 0.810 7 T N -1.231 113.365 114.554 0.069 0.000 3.003 7 T HA 0.210 4.543 4.350 -0.029 0.000 0.261 7 T C 0.979 175.732 174.700 0.088 0.000 1.003 7 T CA -0.118 62.022 62.100 0.067 0.000 0.917 7 T CB -0.355 68.547 68.868 0.056 0.000 1.084 7 T HN 0.384 nan 8.240 nan 0.000 0.522 8 G N 1.878 110.749 108.800 0.118 0.000 2.298 8 G HA2 0.388 4.330 3.960 -0.029 0.000 0.263 8 G HA3 0.388 4.330 3.960 -0.029 0.000 0.263 8 G C -0.592 174.351 174.900 0.071 0.000 1.229 8 G CA -0.452 44.731 45.100 0.138 0.000 0.976 8 G HN 0.435 nan 8.290 nan 0.000 0.459 9 K N 3.440 123.881 120.400 0.069 0.000 2.449 9 K HA 0.264 4.566 4.320 -0.029 0.000 0.257 9 K C -0.366 176.266 176.600 0.054 0.000 0.989 9 K CA -0.723 55.620 56.287 0.093 0.000 0.916 9 K CB 1.642 34.204 32.500 0.103 0.000 1.136 9 K HN 0.291 nan 8.250 nan 0.000 0.439 10 I N 3.079 123.636 120.570 -0.023 0.000 2.365 10 I HA 0.115 4.267 4.170 -0.029 0.000 0.291 10 I C -0.278 175.873 176.117 0.056 0.000 1.004 10 I CA -0.616 60.624 61.300 -0.099 0.000 1.311 10 I CB 0.577 38.376 38.000 -0.334 0.000 1.401 10 I HN 0.549 nan 8.210 nan 0.000 0.491 11 Y N 7.303 127.570 120.300 -0.056 0.000 2.417 11 Y HA 0.367 4.905 4.550 -0.019 0.000 0.336 11 Y C -0.547 175.256 175.900 -0.161 0.000 0.961 11 Y CA -0.932 57.168 58.100 -0.001 0.000 1.215 11 Y CB 1.115 39.573 38.460 -0.003 0.000 1.120 11 Y HN 0.439 nan 8.280 nan 0.000 0.499 12 L N 7.223 128.179 121.223 -0.445 0.000 2.356 12 L HA 0.521 4.844 4.340 -0.029 0.000 0.282 12 L C 0.363 176.966 176.870 -0.446 0.000 1.132 12 L CA -0.044 54.586 54.840 -0.349 0.000 0.923 12 L CB -0.253 41.733 42.059 -0.121 0.000 1.278 12 L HN 0.781 nan 8.230 nan 0.000 0.436 13 G N 2.634 111.050 108.800 -0.639 0.000 2.395 13 G HA2 0.534 4.476 3.960 -0.029 0.000 0.283 13 G HA3 0.534 4.476 3.960 -0.029 0.000 0.283 13 G C -0.831 174.209 174.900 0.234 0.000 1.178 13 G CA 0.007 44.986 45.100 -0.202 0.000 0.837 13 G HN 0.724 nan 8.290 nan 0.000 0.518 14 S N 2.051 117.961 115.700 0.349 0.000 2.614 14 S HA 0.537 4.989 4.470 -0.029 0.000 0.280 14 S C -3.175 171.588 174.600 0.272 0.000 1.111 14 S CA -0.787 57.629 58.200 0.359 0.000 0.847 14 S CB 1.618 65.035 63.200 0.362 0.000 1.079 14 S HN 0.342 nan 8.310 nan 0.000 0.452 15 P HA 0.413 nan 4.420 nan 0.000 0.272 15 P C -0.942 176.045 177.300 -0.521 0.000 1.230 15 P CA -0.129 62.792 63.100 -0.298 0.000 0.788 15 P CB 0.165 31.754 31.700 -0.184 0.000 0.949 16 F N 1.956 120.949 119.950 -1.596 0.000 2.576 16 F HA 0.312 4.822 4.527 -0.028 0.000 0.365 16 F C -0.519 174.741 175.800 -0.900 0.000 1.506 16 F CA -0.190 57.110 58.000 -1.167 0.000 1.113 16 F CB 0.031 37.954 39.000 -1.796 0.000 1.293 16 F HN 0.185 nan 8.300 nan 0.000 0.540 17 Y N -1.068 119.075 120.300 -0.261 0.000 2.624 17 Y HA 0.276 4.808 4.550 -0.031 0.000 0.260 17 Y C 1.646 177.409 175.900 -0.228 0.000 1.090 17 Y CA 0.175 58.146 58.100 -0.214 0.000 1.347 17 Y CB -1.216 37.183 38.460 -0.102 0.000 1.349 17 Y HN 0.044 nan 8.280 nan 0.000 0.502 18 S N 1.759 117.434 115.700 -0.043 0.000 2.589 18 S HA -0.015 4.437 4.470 -0.029 0.000 0.265 18 S C 0.694 175.187 174.600 -0.177 0.000 1.342 18 S CA -0.196 57.953 58.200 -0.084 0.000 1.005 18 S CB 0.606 63.775 63.200 -0.052 0.000 0.909 18 S HN 0.297 nan 8.310 nan 0.000 0.555 19 D N 1.322 121.636 120.400 -0.144 0.000 2.178 19 D HA -0.050 4.573 4.640 -0.029 0.000 0.202 19 D C 2.194 178.396 176.300 -0.163 0.000 0.974 19 D CA 1.544 55.446 54.000 -0.164 0.000 0.841 19 D CB -0.647 40.088 40.800 -0.110 0.000 0.953 19 D HN 0.713 nan 8.370 nan 0.000 0.478 20 A N 1.111 123.851 122.820 -0.133 0.000 1.902 20 A HA -0.234 4.068 4.320 -0.029 0.000 0.217 20 A C 2.146 179.608 177.584 -0.203 0.000 1.181 20 A CA 1.363 53.318 52.037 -0.137 0.000 0.623 20 A CB -0.584 18.356 19.000 -0.100 0.000 0.818 20 A HN 0.216 nan 8.150 nan 0.000 0.443 21 Q N -1.105 118.565 119.800 -0.216 0.000 2.119 21 Q HA -0.168 4.155 4.340 -0.029 0.000 0.201 21 Q C 2.602 178.466 176.000 -0.227 0.000 0.972 21 Q CA 1.874 57.533 55.803 -0.241 0.000 0.847 21 Q CB -0.355 28.244 28.738 -0.232 0.000 0.903 21 Q HN 0.714 nan 8.270 nan 0.000 0.433 22 R N 1.491 121.794 120.500 -0.328 0.000 2.092 22 R HA -0.161 4.161 4.340 -0.029 0.000 0.231 22 R C 1.686 177.893 176.300 -0.154 0.000 1.119 22 R CA 1.767 57.635 56.100 -0.386 0.000 0.970 22 R CB -1.031 28.923 30.300 -0.577 0.000 0.864 22 R HN 0.441 nan 8.270 nan 0.000 0.440 23 E N -0.071 120.038 120.200 -0.152 0.000 2.072 23 E HA -0.119 4.213 4.350 -0.029 0.000 0.191 23 E C 2.441 179.003 176.600 -0.063 0.000 0.985 23 E CA 1.105 57.450 56.400 -0.091 0.000 0.801 23 E CB -0.082 29.569 29.700 -0.082 0.000 0.750 23 E HN 0.553 nan 8.360 nan 0.000 0.452 24 R N 0.751 121.161 120.500 -0.151 0.000 2.083 24 R HA -0.126 4.196 4.340 -0.029 0.000 0.237 24 R C 2.435 178.741 176.300 0.011 0.000 1.137 24 R CA 1.300 57.296 56.100 -0.174 0.000 0.951 24 R CB -0.441 29.435 30.300 -0.706 0.000 0.851 24 R HN 0.107 nan 8.270 nan 0.000 0.434 25 A N 1.388 124.167 122.820 -0.069 0.000 1.908 25 A HA -0.154 4.148 4.320 -0.029 0.000 0.218 25 A C 2.408 179.862 177.584 -0.218 0.000 1.181 25 A CA 1.793 53.725 52.037 -0.174 0.000 0.627 25 A CB -0.733 18.163 19.000 -0.172 0.000 0.818 25 A HN 0.426 nan 8.150 nan 0.000 0.445 26 A N -0.539 122.219 122.820 -0.103 0.000 1.902 26 A HA 0.026 4.329 4.320 -0.029 0.000 0.217 26 A C 2.397 179.930 177.584 -0.085 0.000 1.181 26 A CA 2.916 54.896 52.037 -0.095 0.000 0.623 26 A CB -0.915 18.059 19.000 -0.043 0.000 0.818 26 A HN 0.710 nan 8.150 nan 0.000 0.443 27 K N -0.521 119.867 120.400 -0.020 0.000 2.001 27 K HA 0.194 4.496 4.320 -0.029 0.000 0.208 27 K C 2.471 178.958 176.600 -0.187 0.000 1.048 27 K CA 1.951 58.195 56.287 -0.071 0.000 0.932 27 K CB -1.560 30.971 32.500 0.052 0.000 0.715 27 K HN 0.957 nan 8.250 nan 0.000 0.437 28 A N 1.739 124.543 122.820 -0.026 0.000 1.903 28 A HA -0.294 4.008 4.320 -0.029 0.000 0.219 28 A C 2.406 179.914 177.584 -0.127 0.000 1.191 28 A CA 2.489 54.507 52.037 -0.031 0.000 0.638 28 A CB -0.517 18.603 19.000 0.200 0.000 0.823 28 A HN 0.654 nan 8.150 nan 0.000 0.451 29 K N -0.725 119.570 120.400 -0.173 0.000 2.032 29 K HA -0.137 4.166 4.320 -0.029 0.000 0.209 29 K C 2.407 178.921 176.600 -0.142 0.000 1.048 29 K CA 1.904 58.076 56.287 -0.192 0.000 0.927 29 K CB -0.462 31.890 32.500 -0.246 0.000 0.712 29 K HN 0.641 nan 8.250 nan 0.000 0.441 30 E N 1.761 121.880 120.200 -0.136 0.000 2.058 30 E HA -0.159 4.173 4.350 -0.029 0.000 0.194 30 E C 1.961 178.494 176.600 -0.112 0.000 0.997 30 E CA 1.488 57.822 56.400 -0.111 0.000 0.801 30 E CB -0.970 28.666 29.700 -0.106 0.000 0.746 30 E HN 0.274 nan 8.360 nan 0.000 0.450 31 L N -0.425 120.703 121.223 -0.158 0.000 1.994 31 L HA -0.122 4.200 4.340 -0.029 0.000 0.208 31 L C 3.005 179.840 176.870 -0.058 0.000 1.071 31 L CA 1.381 56.135 54.840 -0.144 0.000 0.745 31 L CB -0.430 41.469 42.059 -0.267 0.000 0.892 31 L HN 0.299 nan 8.230 nan 0.000 0.431 32 L N -0.312 120.882 121.223 -0.049 0.000 2.127 32 L HA -0.210 4.112 4.340 -0.029 0.000 0.211 32 L C 2.743 179.604 176.870 -0.015 0.000 1.089 32 L CA 1.013 55.852 54.840 -0.003 0.000 0.757 32 L CB -0.726 41.293 42.059 -0.067 0.000 0.899 32 L HN 0.271 nan 8.230 nan 0.000 0.434 33 A N 0.261 123.053 122.820 -0.047 0.000 2.125 33 A HA -0.170 4.132 4.320 -0.029 0.000 0.219 33 A C 2.430 180.006 177.584 -0.014 0.000 1.156 33 A CA 1.982 53.995 52.037 -0.040 0.000 0.671 33 A CB -0.549 18.419 19.000 -0.055 0.000 0.794 33 A HN 0.409 nan 8.150 nan 0.000 0.459 34 K N -0.298 120.098 120.400 -0.005 0.000 2.353 34 K HA 0.152 4.455 4.320 -0.029 0.000 0.195 34 K C 0.512 177.132 176.600 0.033 0.000 1.031 34 K CA 0.171 56.462 56.287 0.006 0.000 1.079 34 K CB -0.352 32.144 32.500 -0.006 0.000 0.857 34 K HN 0.452 nan 8.250 nan 0.000 0.535 35 N N 2.063 120.801 118.700 0.062 0.000 2.411 35 N HA 0.078 4.800 4.740 -0.029 0.000 0.259 35 N C -1.945 173.621 175.510 0.094 0.000 1.103 35 N CA -1.957 51.158 53.050 0.108 0.000 0.954 35 N CB 1.829 40.448 38.487 0.220 0.000 1.085 35 N HN 0.080 nan 8.380 nan 0.000 0.485 36 P HA -0.047 nan 4.420 nan 0.000 0.237 36 P C 0.688 178.031 177.300 0.071 0.000 1.178 36 P CA 0.620 63.754 63.100 0.057 0.000 0.766 36 P CB 0.249 31.971 31.700 0.036 0.000 0.876 37 S N -1.313 114.453 115.700 0.110 0.000 2.548 37 S HA 0.132 4.584 4.470 -0.029 0.000 0.215 37 S C 0.843 175.543 174.600 0.166 0.000 0.976 37 S CA -0.382 57.894 58.200 0.128 0.000 0.908 37 S CB -0.664 62.618 63.200 0.137 0.000 0.781 37 S HN 0.024 nan 8.310 nan 0.000 0.519 38 I N 1.648 122.308 120.570 0.151 0.000 2.353 38 I HA 0.460 4.612 4.170 -0.029 0.000 0.293 38 I C 1.045 177.202 176.117 0.068 0.000 0.992 38 I CA -0.478 60.879 61.300 0.095 0.000 1.268 38 I CB 1.678 39.700 38.000 0.037 0.000 1.387 38 I HN 0.232 nan 8.210 nan 0.000 0.478 39 A N 5.344 128.210 122.820 0.076 0.000 2.140 39 A HA 0.131 4.433 4.320 -0.029 0.000 0.209 39 A C 0.519 178.191 177.584 0.147 0.000 1.181 39 A CA 0.728 52.819 52.037 0.090 0.000 0.824 39 A CB 0.222 19.272 19.000 0.084 0.000 0.879 39 A HN 0.797 nan 8.150 nan 0.000 0.480 40 H N -1.331 117.741 119.070 0.003 0.000 3.094 40 H HA 0.470 5.008 4.556 -0.030 0.000 0.335 40 H C -2.566 172.759 175.328 -0.006 0.000 1.254 40 H CA -0.258 55.796 56.048 0.009 0.000 1.240 40 H CB 1.467 31.246 29.762 0.029 0.000 1.936 40 H HN -0.036 nan 8.280 nan 0.000 0.536 41 V N 5.062 124.546 119.914 -0.717 0.000 2.588 41 V HA 0.318 4.421 4.120 -0.029 0.000 0.304 41 V C -0.791 174.989 176.094 -0.523 0.000 1.042 41 V CA -0.719 61.312 62.300 -0.448 0.000 0.877 41 V CB 1.823 33.468 31.823 -0.297 0.000 0.996 41 V HN 0.549 nan 8.190 nan 0.000 0.425 42 F N 5.885 125.675 119.950 -0.266 0.000 2.449 42 F HA 0.706 5.219 4.527 -0.024 0.000 0.342 42 F C -1.175 174.541 175.800 -0.140 0.000 1.127 42 F CA -1.071 56.874 58.000 -0.092 0.000 0.975 42 F CB 1.344 40.433 39.000 0.148 0.000 1.146 42 F HN 0.428 nan 8.300 nan 0.000 0.444 43 F N 9.864 129.229 119.950 -0.975 0.000 2.403 43 F HA 0.491 5.001 4.527 -0.029 0.000 0.355 43 F C -1.739 173.395 175.800 -1.110 0.000 1.119 43 F CA -3.038 54.466 58.000 -0.828 0.000 1.007 43 F CB 1.265 39.958 39.000 -0.512 0.000 1.194 43 F HN 0.340 nan 8.300 nan 0.000 0.443 44 P HA -0.228 nan 4.420 nan 0.000 0.218 44 P C 1.080 177.706 177.300 -1.124 0.000 1.146 44 P CA 1.675 64.112 63.100 -1.105 0.000 0.820 44 P CB -0.100 31.099 31.700 -0.835 0.000 0.778 45 F N -0.643 118.617 119.950 -1.151 0.000 2.765 45 F HA 0.128 4.639 4.527 -0.027 0.000 0.302 45 F C 1.288 176.835 175.800 -0.422 0.000 1.111 45 F CA -0.226 57.316 58.000 -0.762 0.000 1.359 45 F CB -0.441 37.875 39.000 -1.140 0.000 1.097 45 F HN -0.180 nan 8.300 nan 0.000 0.577 49 F N 0.865 120.868 119.950 0.089 0.000 2.397 49 F HA 0.750 5.262 4.527 -0.026 0.000 0.331 49 F C 0.042 175.998 175.800 0.261 0.000 1.090 49 F CA -0.347 57.701 58.000 0.081 0.000 1.065 49 F CB 2.312 41.261 39.000 -0.084 0.000 1.184 49 F HN 0.371 nan 8.300 nan 0.000 0.499 50 T N 4.761 118.905 114.554 -0.683 0.000 2.791 50 T HA 0.133 4.465 4.350 -0.029 0.000 0.288 50 T C -1.236 173.004 174.700 -0.767 0.000 0.999 50 T CA -0.498 61.344 62.100 -0.429 0.000 0.952 50 T CB 0.622 69.346 68.868 -0.242 0.000 0.938 50 T HN 0.484 nan 8.240 nan 0.000 0.444 51 D N 5.012 125.303 120.400 -0.181 0.000 2.365 51 D HA 0.172 4.795 4.640 -0.029 0.000 0.237 51 D C -0.999 175.288 176.300 -0.020 0.000 1.190 51 D CA -2.264 51.758 54.000 0.036 0.000 0.867 51 D CB 1.510 42.512 40.800 0.337 0.000 1.050 51 D HN 0.169 nan 8.370 nan 0.000 0.491 52 P HA -0.103 nan 4.420 nan 0.000 0.221 52 P C -0.007 177.297 177.300 0.006 0.000 1.145 52 P CA 0.816 63.899 63.100 -0.029 0.000 0.795 52 P CB 0.470 32.155 31.700 -0.025 0.000 0.775 53 D N -0.751 119.672 120.400 0.038 0.000 2.340 53 D HA 0.038 4.660 4.640 -0.029 0.000 0.217 53 D C 0.447 176.771 176.300 0.039 0.000 1.081 53 D CA 0.212 54.236 54.000 0.041 0.000 0.842 53 D CB -0.087 40.748 40.800 0.058 0.000 0.934 53 D HN 0.286 nan 8.370 nan 0.000 0.511 54 E N 1.111 121.333 120.200 0.035 0.000 2.014 54 E HA 0.363 4.696 4.350 -0.029 0.000 0.275 54 E C 0.386 176.978 176.600 -0.013 0.000 0.997 54 E CA -0.386 56.024 56.400 0.017 0.000 0.804 54 E CB 0.251 29.963 29.700 0.021 0.000 1.090 54 E HN 0.109 nan 8.360 nan 0.000 0.401 58 E N 2.304 122.414 120.200 -0.149 0.000 2.199 58 E HA 0.583 4.915 4.350 -0.029 0.000 0.265 58 E C -0.093 176.423 176.600 -0.140 0.000 0.882 58 E CA -0.861 55.469 56.400 -0.116 0.000 0.759 58 E CB 1.228 30.879 29.700 -0.081 0.000 1.148 58 E HN 0.537 nan 8.360 nan 0.000 0.412 59 I N 2.041 122.547 120.570 -0.107 0.000 2.741 59 I HA 0.311 4.463 4.170 -0.029 0.000 0.288 59 I C 1.743 177.819 176.117 -0.068 0.000 1.192 59 I CA 1.884 63.134 61.300 -0.084 0.000 1.426 59 I CB 0.562 38.556 38.000 -0.009 0.000 1.367 59 I HN 1.054 nan 8.210 nan 0.000 0.563 60 G N 4.111 112.869 108.800 -0.070 0.000 2.217 60 G HA2 -0.192 3.751 3.960 -0.029 0.000 0.246 60 G HA3 -0.192 3.751 3.960 -0.029 0.000 0.246 60 G C 0.515 175.376 174.900 -0.066 0.000 0.990 60 G CA -0.089 44.974 45.100 -0.062 0.000 0.627 60 G HN 0.971 nan 8.290 nan 0.000 0.522 61 G N -0.477 108.272 108.800 -0.085 0.000 2.531 61 G HA2 0.563 4.505 3.960 -0.029 0.000 0.281 61 G HA3 0.563 4.505 3.960 -0.029 0.000 0.281 61 G C 0.213 175.067 174.900 -0.076 0.000 1.382 61 G CA -0.614 44.441 45.100 -0.076 0.000 1.045 61 G HN 0.368 nan 8.290 nan 0.000 0.533 62 I N 1.369 121.902 120.570 -0.061 0.000 2.452 62 I HA 0.222 4.374 4.170 -0.029 0.000 0.287 62 I C 0.135 176.214 176.117 -0.063 0.000 1.079 62 I CA -0.188 61.087 61.300 -0.042 0.000 1.387 62 I CB 0.539 38.523 38.000 -0.025 0.000 1.404 62 I HN 0.202 nan 8.210 nan 0.000 0.522 63 R N 4.093 124.567 120.500 -0.044 0.000 2.540 63 R HA 0.350 4.672 4.340 -0.029 0.000 0.287 63 R C 0.218 176.565 176.300 0.078 0.000 0.980 63 R CA -0.697 55.368 56.100 -0.057 0.000 0.966 63 R CB 1.268 31.503 30.300 -0.108 0.000 1.106 63 R HN 0.707 nan 8.270 nan 0.000 0.480 64 S N 0.789 116.553 115.700 0.107 0.000 2.566 64 S HA -0.047 4.405 4.470 -0.029 0.000 0.280 64 S C 1.248 175.966 174.600 0.197 0.000 1.343 64 S CA -0.438 57.847 58.200 0.143 0.000 1.036 64 S CB 0.534 63.832 63.200 0.163 0.000 0.866 64 S HN 0.631 nan 8.310 nan 0.000 0.526 65 M N 2.541 122.216 119.600 0.126 0.000 2.229 65 M HA 0.004 4.466 4.480 -0.029 0.000 0.264 65 M C 1.660 178.015 176.300 0.091 0.000 1.063 65 M CA 1.291 56.646 55.300 0.092 0.000 1.114 65 M CB -0.953 31.675 32.600 0.046 0.000 1.387 65 M HN 0.672 nan 8.290 nan 0.000 0.420 66 V N -1.035 118.954 119.914 0.125 0.000 2.295 66 V HA -0.289 3.813 4.120 -0.029 0.000 0.246 66 V C 2.001 178.148 176.094 0.088 0.000 1.049 66 V CA 2.180 64.541 62.300 0.101 0.000 1.024 66 V CB -1.062 30.873 31.823 0.188 0.000 0.648 66 V HN 0.794 nan 8.190 nan 0.000 0.447 67 W N 1.186 122.556 121.300 0.116 0.000 2.335 67 W HA -0.190 4.455 4.660 -0.025 0.000 0.311 67 W C 2.694 179.226 176.519 0.022 0.000 1.213 67 W CA 1.899 59.349 57.345 0.175 0.000 1.274 67 W CB -0.214 29.377 29.460 0.219 0.000 1.148 67 W HN 0.045 nan 8.180 nan 0.000 0.498 68 R N 0.022 120.651 120.500 0.215 0.000 2.083 68 R HA -0.193 4.129 4.340 -0.029 0.000 0.237 68 R C 1.869 178.060 176.300 -0.182 0.000 1.137 68 R CA 1.951 58.055 56.100 0.006 0.000 0.951 68 R CB -0.852 29.519 30.300 0.120 0.000 0.851 68 R HN 0.149 nan 8.270 nan 0.000 0.434 69 D N 0.337 120.654 120.400 -0.139 0.000 2.097 69 D HA -0.125 4.497 4.640 -0.029 0.000 0.195 69 D C 1.862 178.013 176.300 -0.249 0.000 0.989 69 D CA 1.627 55.544 54.000 -0.138 0.000 0.827 69 D CB -0.329 40.405 40.800 -0.110 0.000 0.966 69 D HN 0.254 nan 8.370 nan 0.000 0.456 70 A N 0.289 122.824 122.820 -0.475 0.000 1.908 70 A HA -0.175 4.127 4.320 -0.029 0.000 0.218 70 A C 2.384 179.628 177.584 -0.567 0.000 1.181 70 A CA 2.313 53.928 52.037 -0.703 0.000 0.627 70 A CB -0.920 17.110 19.000 -1.617 0.000 0.818 70 A HN 0.245 nan 8.150 nan 0.000 0.445 71 T N -1.702 112.454 114.554 -0.663 0.000 2.777 71 T HA -0.134 4.199 4.350 -0.029 0.000 0.266 71 T C 1.829 176.320 174.700 -0.348 0.000 1.040 71 T CA 1.545 63.286 62.100 -0.599 0.000 1.141 71 T CB -0.439 67.759 68.868 -1.115 0.000 0.868 71 T HN 0.558 nan 8.240 nan 0.000 0.444 72 Y N 2.089 122.144 120.300 -0.409 0.000 2.181 72 Y HA -0.191 4.341 4.550 -0.031 0.000 0.288 72 Y C 2.685 178.431 175.900 -0.257 0.000 1.146 72 Y CA 1.679 59.602 58.100 -0.295 0.000 1.164 72 Y CB -0.472 37.835 38.460 -0.255 0.000 0.982 72 Y HN 0.076 nan 8.280 nan 0.000 0.515 73 Q N 0.727 120.373 119.800 -0.256 0.000 2.119 73 Q HA -0.177 4.146 4.340 -0.029 0.000 0.201 73 Q C 1.846 177.652 176.000 -0.323 0.000 0.972 73 Q CA 2.031 57.644 55.803 -0.317 0.000 0.847 73 Q CB -0.553 28.060 28.738 -0.207 0.000 0.903 73 Q HN 0.438 nan 8.270 nan 0.000 0.433 74 N N 0.702 119.241 118.700 -0.268 0.000 2.149 74 N HA -0.144 4.578 4.740 -0.029 0.000 0.188 74 N C 1.008 176.386 175.510 -0.220 0.000 1.019 74 N CA 1.565 54.496 53.050 -0.197 0.000 0.857 74 N CB -0.317 38.120 38.487 -0.082 0.000 0.997 74 N HN 0.362 nan 8.380 nan 0.000 0.426 75 D N 0.362 120.639 120.400 -0.204 0.000 2.123 75 D HA -0.007 4.615 4.640 -0.029 0.000 0.200 75 D C 2.138 178.190 176.300 -0.414 0.000 0.976 75 D CA 0.387 54.310 54.000 -0.128 0.000 0.831 75 D CB -0.284 40.448 40.800 -0.112 0.000 0.974 75 D HN 0.213 nan 8.370 nan 0.000 0.469 76 L N 0.479 121.356 121.223 -0.577 0.000 2.083 76 L HA -0.131 4.191 4.340 -0.029 0.000 0.209 76 L C 2.355 178.959 176.870 -0.444 0.000 1.083 76 L CA 1.059 55.516 54.840 -0.638 0.000 0.752 76 L CB -0.637 41.009 42.059 -0.688 0.000 0.899 76 L HN 0.053 nan 8.230 nan 0.000 0.433 77 T N -0.193 114.127 114.554 -0.391 0.000 2.746 77 T HA -0.122 4.210 4.350 -0.029 0.000 0.267 77 T C 1.825 176.279 174.700 -0.408 0.000 1.039 77 T CA 1.413 63.312 62.100 -0.335 0.000 1.142 77 T CB -0.410 68.274 68.868 -0.306 0.000 0.866 77 T HN 0.561 nan 8.240 nan 0.000 0.444 78 G N 1.030 109.481 108.800 -0.582 0.000 2.422 78 G HA2 -0.134 3.809 3.960 -0.029 0.000 0.218 78 G HA3 -0.134 3.809 3.960 -0.029 0.000 0.218 78 G C 1.532 176.238 174.900 -0.324 0.000 1.146 78 G CA 0.443 45.160 45.100 -0.639 0.000 0.769 78 G HN 0.487 nan 8.290 nan 0.000 0.547 79 I N 0.666 120.921 120.570 -0.525 0.000 2.315 79 I HA -0.156 3.997 4.170 -0.029 0.000 0.248 79 I C 3.021 179.026 176.117 -0.187 0.000 1.117 79 I CA 1.211 62.231 61.300 -0.468 0.000 1.404 79 I CB -0.155 37.511 38.000 -0.556 0.000 1.071 79 I HN 0.292 nan 8.210 nan 0.000 0.419 80 S N 1.234 116.828 115.700 -0.177 0.000 2.356 80 S HA -0.186 4.267 4.470 -0.029 0.000 0.223 80 S C 1.882 176.436 174.600 -0.077 0.000 1.032 80 S CA 1.707 59.854 58.200 -0.089 0.000 1.005 80 S CB -0.274 62.866 63.200 -0.099 0.000 0.867 80 S HN 0.412 nan 8.310 nan 0.000 0.449 81 N N 1.998 120.628 118.700 -0.116 0.000 2.244 81 N HA 0.077 4.799 4.740 -0.029 0.000 0.183 81 N C 0.819 176.310 175.510 -0.032 0.000 1.016 81 N CA 0.861 53.855 53.050 -0.092 0.000 0.866 81 N CB -0.914 37.483 38.487 -0.150 0.000 0.980 81 N HN 0.537 nan 8.380 nan 0.000 0.430 82 A N 0.651 123.468 122.820 -0.006 0.000 2.483 82 A HA 0.195 4.497 4.320 -0.029 0.000 0.238 82 A C 1.423 179.045 177.584 0.063 0.000 1.070 82 A CA 0.425 52.501 52.037 0.065 0.000 0.770 82 A CB 0.184 19.256 19.000 0.121 0.000 1.008 82 A HN 0.403 nan 8.150 nan 0.000 0.497 83 T N -2.415 112.190 114.554 0.085 0.000 3.037 83 T HA 0.246 4.578 4.350 -0.029 0.000 0.252 83 T C 0.627 175.405 174.700 0.131 0.000 1.073 83 T CA 0.677 62.835 62.100 0.096 0.000 1.091 83 T CB -1.185 67.744 68.868 0.103 0.000 0.935 83 T HN 1.657 nan 8.240 nan 0.000 0.488 84 C N -0.583 118.803 119.300 0.143 0.000 3.311 84 C HA 0.911 5.353 4.460 -0.029 0.000 0.325 84 C C 0.060 175.149 174.990 0.166 0.000 1.352 84 C CA -0.853 58.276 59.018 0.185 0.000 1.308 84 C CB 1.295 29.200 27.740 0.275 0.000 1.619 84 C HN 0.536 nan 8.230 nan 0.000 0.469 85 G N 0.295 109.221 108.800 0.210 0.000 2.416 85 G HA2 0.668 4.610 3.960 -0.029 0.000 0.329 85 G HA3 0.668 4.610 3.960 -0.029 0.000 0.329 85 G C -1.427 173.497 174.900 0.040 0.000 1.173 85 G CA -0.569 44.612 45.100 0.135 0.000 0.929 85 G HN 1.221 nan 8.290 nan 0.000 0.475 86 V N 2.036 121.808 119.914 -0.237 0.000 2.407 86 V HA 0.443 4.545 4.120 -0.029 0.000 0.291 86 V C -1.150 174.758 176.094 -0.311 0.000 1.018 86 V CA -0.609 61.631 62.300 -0.099 0.000 0.842 86 V CB 0.982 32.780 31.823 -0.041 0.000 0.996 86 V HN 0.591 nan 8.190 nan 0.000 0.426 87 F N 5.019 125.082 119.950 0.189 0.000 2.375 87 F HA 0.494 5.001 4.527 -0.034 0.000 0.361 87 F C -0.013 175.962 175.800 0.291 0.000 1.117 87 F CA -0.832 57.314 58.000 0.243 0.000 1.037 87 F CB 1.615 40.766 39.000 0.252 0.000 1.192 87 F HN 0.221 nan 8.300 nan 0.000 0.452 88 L N 5.303 126.780 121.223 0.422 0.000 2.451 88 L HA 0.011 4.333 4.340 -0.029 0.000 0.272 88 L C -0.525 176.627 176.870 0.470 0.000 1.258 88 L CA -0.231 54.879 54.840 0.449 0.000 1.132 88 L CB -1.571 40.633 42.059 0.243 0.000 1.361 88 L HN 0.403 nan 8.230 nan 0.000 0.438 89 Y N 2.109 122.620 120.300 0.351 0.000 2.539 89 Y HA 0.079 4.612 4.550 -0.029 0.000 0.352 89 Y C 0.827 176.871 175.900 0.240 0.000 1.004 89 Y CA -0.357 57.894 58.100 0.252 0.000 1.278 89 Y CB 0.175 38.732 38.460 0.162 0.000 1.136 89 Y HN 0.445 nan 8.280 nan 0.000 0.528 90 D N 6.325 126.679 120.400 -0.076 0.000 2.342 90 D HA -0.013 4.610 4.640 -0.029 0.000 0.260 90 D C 0.746 176.958 176.300 -0.145 0.000 1.278 90 D CA 0.069 54.039 54.000 -0.051 0.000 0.910 90 D CB 0.848 41.600 40.800 -0.080 0.000 1.079 90 D HN 0.612 nan 8.370 nan 0.000 0.496 91 M N 2.408 122.018 119.600 0.017 0.000 2.562 91 M HA -0.049 4.414 4.480 -0.029 0.000 0.257 91 M C 0.879 177.171 176.300 -0.012 0.000 1.099 91 M CA 0.565 55.886 55.300 0.035 0.000 1.099 91 M CB -0.183 32.499 32.600 0.136 0.000 1.427 91 M HN 0.339 nan 8.290 nan 0.000 0.489 92 D N 0.376 120.752 120.400 -0.041 0.000 2.202 92 D HA 0.005 4.628 4.640 -0.029 0.000 0.214 92 D C 0.540 176.783 176.300 -0.095 0.000 0.967 92 D CA 0.850 54.784 54.000 -0.110 0.000 0.871 92 D CB 0.139 40.851 40.800 -0.147 0.000 1.020 92 D HN 0.376 nan 8.370 nan 0.000 0.474 93 Q N 1.010 120.768 119.800 -0.071 0.000 2.506 93 Q HA 0.355 4.678 4.340 -0.029 0.000 0.242 93 Q C -0.489 175.472 176.000 -0.065 0.000 1.060 93 Q CA -0.306 55.469 55.803 -0.048 0.000 0.826 93 Q CB 1.747 30.477 28.738 -0.014 0.000 1.169 93 Q HN 0.122 nan 8.270 nan 0.000 0.521 94 L N 2.059 123.235 121.223 -0.077 0.000 2.559 94 L HA -0.018 4.304 4.340 -0.029 0.000 0.274 94 L C 0.317 177.153 176.870 -0.058 0.000 1.205 94 L CA 0.315 55.083 54.840 -0.120 0.000 0.907 94 L CB 0.069 42.098 42.059 -0.050 0.000 1.153 94 L HN 0.487 nan 8.230 nan 0.000 0.490 95 D N 2.475 122.817 120.400 -0.096 0.000 2.443 95 D HA 0.047 4.669 4.640 -0.029 0.000 0.221 95 D C 0.830 177.195 176.300 0.108 0.000 1.097 95 D CA -0.543 53.492 54.000 0.058 0.000 0.865 95 D CB 0.936 41.797 40.800 0.102 0.000 1.034 95 D HN 0.488 nan 8.370 nan 0.000 0.511 96 D N 2.106 122.580 120.400 0.123 0.000 2.264 96 D HA -0.104 4.519 4.640 -0.029 0.000 0.208 96 D C 1.832 178.254 176.300 0.203 0.000 0.966 96 D CA 0.795 54.885 54.000 0.151 0.000 0.864 96 D CB -0.506 40.364 40.800 0.116 0.000 0.933 96 D HN 0.499 nan 8.370 nan 0.000 0.499 97 G N 0.403 109.326 108.800 0.205 0.000 2.421 97 G HA2 -0.253 3.689 3.960 -0.029 0.000 0.216 97 G HA3 -0.253 3.689 3.960 -0.029 0.000 0.216 97 G C 1.841 176.926 174.900 0.309 0.000 1.171 97 G CA 1.048 46.283 45.100 0.224 0.000 0.775 97 G HN 0.352 nan 8.290 nan 0.000 0.543 98 S N 1.115 117.003 115.700 0.313 0.000 2.356 98 S HA -0.033 4.419 4.470 -0.029 0.000 0.223 98 S C 2.811 177.481 174.600 0.117 0.000 1.032 98 S CA 1.262 59.656 58.200 0.322 0.000 1.005 98 S CB -0.457 62.992 63.200 0.415 0.000 0.867 98 S HN 0.592 nan 8.310 nan 0.000 0.449 99 A N 1.175 124.125 122.820 0.217 0.000 1.883 99 A HA -0.132 4.171 4.320 -0.029 0.000 0.217 99 A C 1.896 179.544 177.584 0.107 0.000 1.186 99 A CA 1.696 53.815 52.037 0.137 0.000 0.624 99 A CB -1.013 18.108 19.000 0.201 0.000 0.822 99 A HN 0.521 nan 8.150 nan 0.000 0.444 100 F N 1.030 121.015 119.950 0.059 0.000 2.065 100 F HA -0.253 4.260 4.527 -0.023 0.000 0.298 100 F C 2.228 178.080 175.800 0.088 0.000 1.112 100 F CA 2.481 60.534 58.000 0.088 0.000 1.212 100 F CB -0.330 38.744 39.000 0.124 0.000 0.975 100 F HN 0.380 nan 8.300 nan 0.000 0.476 101 E N 0.537 120.964 120.200 0.378 0.000 2.118 101 E HA -0.228 4.104 4.350 -0.029 0.000 0.195 101 E C 2.312 178.930 176.600 0.030 0.000 0.992 101 E CA 1.723 58.273 56.400 0.249 0.000 0.804 101 E CB -0.298 29.680 29.700 0.464 0.000 0.741 101 E HN 0.547 nan 8.360 nan 0.000 0.458 102 I N 0.819 121.228 120.570 -0.268 0.000 2.179 102 I HA -0.193 3.960 4.170 -0.029 0.000 0.242 102 I C 2.610 178.647 176.117 -0.133 0.000 1.088 102 I CA 1.262 62.367 61.300 -0.324 0.000 1.357 102 I CB -0.628 37.084 38.000 -0.479 0.000 1.051 102 I HN 0.172 nan 8.210 nan 0.000 0.409 103 G N 0.354 109.069 108.800 -0.141 0.000 2.440 103 G HA2 -0.302 3.640 3.960 -0.029 0.000 0.218 103 G HA3 -0.302 3.640 3.960 -0.029 0.000 0.218 103 G C 1.654 176.452 174.900 -0.171 0.000 1.154 103 G CA 0.499 45.507 45.100 -0.153 0.000 0.767 103 G HN 0.288 nan 8.290 nan 0.000 0.552 104 F N 0.999 120.748 119.950 -0.335 0.000 2.102 104 F HA -0.033 4.493 4.527 -0.002 0.000 0.298 104 F C 2.918 178.604 175.800 -0.191 0.000 1.105 104 F CA 1.723 59.531 58.000 -0.321 0.000 1.239 104 F CB -0.027 38.751 39.000 -0.370 0.000 0.991 104 F HN 0.038 nan 8.300 nan 0.000 0.474 105 M N -0.596 119.084 119.600 0.134 0.000 2.159 105 M HA -0.193 4.269 4.480 -0.029 0.000 0.263 105 M C 2.131 178.425 176.300 -0.011 0.000 1.063 105 M CA 1.286 56.645 55.300 0.099 0.000 1.110 105 M CB -0.435 32.271 32.600 0.176 0.000 1.374 105 M HN 0.011 nan 8.290 nan 0.000 0.411 106 R N 0.374 120.839 120.500 -0.058 0.000 2.092 106 R HA 0.036 4.358 4.340 -0.029 0.000 0.231 106 R C 2.203 178.361 176.300 -0.237 0.000 1.119 106 R CA 1.454 57.493 56.100 -0.100 0.000 0.970 106 R CB -1.119 29.126 30.300 -0.091 0.000 0.864 106 R HN 0.394 nan 8.270 nan 0.000 0.440 107 A N 0.550 123.194 122.820 -0.293 0.000 2.070 107 A HA -0.058 4.244 4.320 -0.029 0.000 0.220 107 A C 1.945 179.246 177.584 -0.472 0.000 1.159 107 A CA 1.066 52.859 52.037 -0.406 0.000 0.656 107 A CB -0.318 18.426 19.000 -0.426 0.000 0.800 107 A HN 0.199 nan 8.150 nan 0.000 0.453 108 M N -2.127 117.277 119.600 -0.327 0.000 2.495 108 M HA 0.116 4.579 4.480 -0.029 0.000 0.237 108 M C 0.171 176.439 176.300 -0.054 0.000 1.131 108 M CA 0.316 55.504 55.300 -0.187 0.000 1.032 108 M CB -0.197 32.352 32.600 -0.084 0.000 1.513 108 M HN 0.640 nan 8.290 nan 0.000 0.488 109 H N -1.260 117.785 119.070 -0.042 0.000 3.080 109 H HA -0.146 4.379 4.556 -0.052 0.000 0.254 109 H C -0.286 175.050 175.328 0.013 0.000 1.179 109 H CA 0.589 56.628 56.048 -0.016 0.000 1.144 109 H CB -1.481 28.270 29.762 -0.018 0.000 1.261 109 H HN 0.366 nan 8.280 nan 0.000 0.333 110 K N 1.933 122.394 120.400 0.101 0.000 2.154 110 K HA 0.251 4.553 4.320 -0.029 0.000 0.264 110 K C -2.220 174.454 176.600 0.123 0.000 1.008 110 K CA -1.551 54.803 56.287 0.112 0.000 0.937 110 K CB 0.747 33.310 32.500 0.105 0.000 1.002 110 K HN 0.016 nan 8.250 nan 0.000 0.469 111 P HA 0.090 nan 4.420 nan 0.000 0.275 111 P C -0.812 176.603 177.300 0.192 0.000 1.228 111 P CA -0.312 62.883 63.100 0.158 0.000 0.786 111 P CB 0.903 32.712 31.700 0.182 0.000 0.927 112 V N 4.384 124.405 119.914 0.179 0.000 2.482 112 V HA 0.210 4.312 4.120 -0.029 0.000 0.295 112 V C 0.111 176.316 176.094 0.184 0.000 1.026 112 V CA -0.561 61.878 62.300 0.233 0.000 0.856 112 V CB 1.443 33.387 31.823 0.201 0.000 1.001 112 V HN 0.348 nan 8.190 nan 0.000 0.424 113 I N 5.843 126.537 120.570 0.207 0.000 2.301 113 I HA 0.334 4.486 4.170 -0.029 0.000 0.292 113 I C -0.214 175.991 176.117 0.145 0.000 1.046 113 I CA -0.149 61.211 61.300 0.100 0.000 1.282 113 I CB 1.257 39.281 38.000 0.040 0.000 1.409 113 I HN 0.428 nan 8.210 nan 0.000 0.484 114 L N 8.440 129.702 121.223 0.064 0.000 2.276 114 L HA 0.457 4.780 4.340 -0.029 0.000 0.286 114 L C -0.303 176.586 176.870 0.032 0.000 1.061 114 L CA 0.071 54.941 54.840 0.051 0.000 0.807 114 L CB 1.048 43.045 42.059 -0.104 0.000 1.177 114 L HN 0.344 nan 8.230 nan 0.000 0.429 115 V N 7.746 127.719 119.914 0.098 0.000 2.225 115 V HA 0.330 4.432 4.120 -0.029 0.000 0.264 115 V C -2.098 173.931 176.094 -0.109 0.000 1.067 115 V CA -1.310 60.976 62.300 -0.023 0.000 0.903 115 V CB 0.524 32.393 31.823 0.076 0.000 1.136 115 V HN 0.698 nan 8.190 nan 0.000 0.456 116 P HA 0.280 nan 4.420 nan 0.000 0.271 116 P C -1.020 176.074 177.300 -0.344 0.000 1.216 116 P CA 0.097 63.181 63.100 -0.025 0.000 0.776 116 P CB 0.858 32.589 31.700 0.053 0.000 0.881 117 F N 0.413 120.391 119.950 0.046 0.000 2.556 117 F HA 0.466 4.975 4.527 -0.031 0.000 0.314 117 F C 0.313 176.132 175.800 0.031 0.000 1.106 117 F CA -0.104 57.891 58.000 -0.007 0.000 0.911 117 F CB 2.453 41.409 39.000 -0.073 0.000 1.190 117 F HN 0.117 nan 8.300 nan 0.000 0.448 118 T N 1.558 116.241 114.554 0.214 0.000 3.032 118 T HA 0.258 4.590 4.350 -0.029 0.000 0.312 118 T C -0.030 174.784 174.700 0.190 0.000 1.078 118 T CA -0.783 61.422 62.100 0.174 0.000 1.028 118 T CB 1.867 70.823 68.868 0.147 0.000 1.091 118 T HN 0.631 nan 8.240 nan 0.000 0.457 119 E N 0.626 120.981 120.200 0.259 0.000 2.501 119 E HA 0.062 4.395 4.350 -0.029 0.000 0.201 119 E C -0.445 176.300 176.600 0.241 0.000 1.016 119 E CA 0.028 56.573 56.400 0.242 0.000 0.920 119 E CB 0.332 30.168 29.700 0.227 0.000 1.023 119 E HN 0.504 nan 8.360 nan 0.000 0.474 120 H N -0.222 118.872 119.070 0.040 0.000 2.340 120 H HA 0.192 4.731 4.556 -0.029 0.000 0.233 120 H C -2.005 173.341 175.328 0.030 0.000 1.435 120 H CA -2.423 53.644 56.048 0.031 0.000 1.389 120 H CB 0.567 30.347 29.762 0.031 0.000 1.491 120 H HN 0.043 nan 8.280 nan 0.000 0.518 121 P HA -0.148 nan 4.420 nan 0.000 0.219 121 P C 1.744 179.073 177.300 0.047 0.000 1.146 121 P CA 1.724 64.859 63.100 0.058 0.000 0.808 121 P CB 0.406 32.124 31.700 0.030 0.000 0.779 122 E N 0.879 121.107 120.200 0.048 0.000 2.209 122 E HA -0.185 4.147 4.350 -0.029 0.000 0.196 122 E C 0.905 177.535 176.600 0.050 0.000 0.993 122 E CA 1.105 57.527 56.400 0.037 0.000 0.819 122 E CB -0.983 28.734 29.700 0.028 0.000 0.745 122 E HN 0.420 nan 8.360 nan 0.000 0.477 123 K N 0.167 120.613 120.400 0.078 0.000 2.174 123 K HA 0.483 4.785 4.320 -0.029 0.000 0.275 123 K C 0.290 176.919 176.600 0.047 0.000 1.015 123 K CA 0.261 56.589 56.287 0.067 0.000 0.933 123 K CB 1.232 33.784 32.500 0.086 0.000 1.025 123 K HN 0.400 nan 8.250 nan 0.000 0.463 124 E N 1.547 121.768 120.200 0.036 0.000 2.493 124 E HA 0.095 4.427 4.350 -0.029 0.000 0.255 124 E C 0.139 176.759 176.600 0.034 0.000 0.999 124 E CA 0.011 56.424 56.400 0.021 0.000 0.934 124 E CB -0.424 29.290 29.700 0.023 0.000 0.940 124 E HN 0.522 nan 8.360 nan 0.000 0.473 125 K N 1.242 121.636 120.400 -0.010 0.000 2.361 125 K HA 0.531 4.834 4.320 -0.029 0.000 0.283 125 K C 0.341 177.011 176.600 0.116 0.000 1.078 125 K CA 0.489 56.769 56.287 -0.011 0.000 1.041 125 K CB -0.674 31.629 32.500 -0.329 0.000 0.932 125 K HN 1.222 nan 8.250 nan 0.000 0.462 126 K N 1.657 122.206 120.400 0.248 0.000 2.395 126 K HA 0.940 5.242 4.320 -0.029 0.000 0.247 126 K C -0.577 176.180 176.600 0.262 0.000 0.973 126 K CA -0.472 55.959 56.287 0.240 0.000 0.828 126 K CB 1.997 34.573 32.500 0.127 0.000 1.272 126 K HN 0.947 nan 8.250 nan 0.000 0.439 127 M N 1.553 121.248 119.600 0.158 0.000 2.413 127 M HA 0.331 4.793 4.480 -0.029 0.000 0.287 127 M C -1.120 175.193 176.300 0.022 0.000 1.186 127 M CA -0.649 54.671 55.300 0.034 0.000 0.927 127 M CB 2.112 34.609 32.600 -0.172 0.000 1.715 127 M HN 0.942 nan 8.290 nan 0.000 0.478 128 N N 1.923 120.635 118.700 0.018 0.000 2.454 128 N HA 0.055 4.777 4.740 -0.029 0.000 0.254 128 N C 0.751 176.252 175.510 -0.015 0.000 1.228 128 N CA -0.136 52.922 53.050 0.015 0.000 0.900 128 N CB 0.887 39.391 38.487 0.028 0.000 1.089 128 N HN 0.707 nan 8.380 nan 0.000 0.449 129 L N 4.198 125.417 121.223 -0.006 0.000 2.013 129 L HA -0.214 4.109 4.340 -0.029 0.000 0.212 129 L C 1.727 178.577 176.870 -0.034 0.000 1.073 129 L CA 1.789 56.620 54.840 -0.015 0.000 0.753 129 L CB -0.417 41.639 42.059 -0.005 0.000 0.890 129 L HN 0.745 nan 8.230 nan 0.000 0.432 130 M N -0.724 118.856 119.600 -0.033 0.000 2.149 130 M HA -0.206 4.257 4.480 -0.029 0.000 0.261 130 M C 2.262 178.514 176.300 -0.081 0.000 1.064 130 M CA 1.546 56.817 55.300 -0.048 0.000 1.102 130 M CB -1.296 31.281 32.600 -0.037 0.000 1.369 130 M HN 0.273 nan 8.290 nan 0.000 0.408 131 I N -0.106 120.403 120.570 -0.101 0.000 2.333 131 I HA -0.101 4.052 4.170 -0.029 0.000 0.246 131 I C 2.573 178.581 176.117 -0.182 0.000 1.106 131 I CA 1.190 62.380 61.300 -0.183 0.000 1.411 131 I CB -1.709 36.145 38.000 -0.245 0.000 1.082 131 I HN 0.159 nan 8.210 nan 0.000 0.420 132 A N 0.032 122.766 122.820 -0.142 0.000 1.902 132 A HA -0.232 4.070 4.320 -0.029 0.000 0.217 132 A C 2.255 179.791 177.584 -0.080 0.000 1.181 132 A CA 1.638 53.600 52.037 -0.125 0.000 0.623 132 A CB -0.466 18.487 19.000 -0.078 0.000 0.818 132 A HN 0.360 nan 8.150 nan 0.000 0.443 133 Q N -0.897 118.866 119.800 -0.061 0.000 2.376 133 Q HA 0.159 4.481 4.340 -0.029 0.000 0.206 133 Q C 1.920 177.893 176.000 -0.045 0.000 0.921 133 Q CA 1.102 56.881 55.803 -0.040 0.000 0.911 133 Q CB -0.420 28.302 28.738 -0.028 0.000 1.032 133 Q HN 0.548 nan 8.270 nan 0.000 0.510 134 G N -0.590 108.170 108.800 -0.067 0.000 2.394 134 G HA2 -0.053 3.890 3.960 -0.029 0.000 0.214 134 G HA3 -0.053 3.890 3.960 -0.029 0.000 0.214 134 G C 0.294 175.160 174.900 -0.057 0.000 1.176 134 G CA 0.235 45.295 45.100 -0.068 0.000 0.786 134 G HN 0.187 nan 8.290 nan 0.000 0.533 135 V N 1.619 121.485 119.914 -0.081 0.000 2.763 135 V HA 0.161 4.263 4.120 -0.029 0.000 0.306 135 V C 1.874 177.960 176.094 -0.014 0.000 1.059 135 V CA 1.193 63.460 62.300 -0.055 0.000 1.138 135 V CB 1.345 33.105 31.823 -0.106 0.000 0.940 135 V HN 0.527 nan 8.190 nan 0.000 0.489 136 T N -0.249 114.321 114.554 0.026 0.000 3.037 136 T HA 0.123 4.455 4.350 -0.029 0.000 0.252 136 T C 0.614 175.344 174.700 0.050 0.000 1.073 136 T CA 0.267 62.394 62.100 0.045 0.000 1.091 136 T CB 0.304 69.218 68.868 0.076 0.000 0.935 136 T HN 0.601 nan 8.240 nan 0.000 0.488 137 T N 1.524 116.102 114.554 0.039 0.000 2.971 137 T HA 0.626 4.959 4.350 -0.029 0.000 0.304 137 T C -1.521 173.165 174.700 -0.024 0.000 1.038 137 T CA -0.606 61.506 62.100 0.020 0.000 1.007 137 T CB 2.201 71.082 68.868 0.021 0.000 1.055 137 T HN 0.369 nan 8.240 nan 0.000 0.451 138 I N 3.808 124.365 120.570 -0.023 0.000 2.474 138 I HA 0.649 4.801 4.170 -0.029 0.000 0.294 138 I C -1.406 174.691 176.117 -0.032 0.000 1.005 138 I CA -1.311 59.969 61.300 -0.032 0.000 1.113 138 I CB 0.926 38.914 38.000 -0.018 0.000 1.289 138 I HN 0.644 nan 8.210 nan 0.000 0.436 139 I N 6.339 126.881 120.570 -0.047 0.000 2.493 139 I HA 0.178 4.330 4.170 -0.029 0.000 0.279 139 I C -0.749 175.329 176.117 -0.064 0.000 1.045 139 I CA -0.561 60.714 61.300 -0.042 0.000 1.106 139 I CB 1.524 39.490 38.000 -0.056 0.000 1.216 139 I HN 0.564 nan 8.210 nan 0.000 0.459 140 D N 4.382 124.752 120.400 -0.050 0.000 2.581 140 D HA 0.005 4.627 4.640 -0.029 0.000 0.238 140 D C 1.487 177.639 176.300 -0.248 0.000 1.145 140 D CA 0.795 54.729 54.000 -0.110 0.000 0.866 140 D CB 1.169 41.945 40.800 -0.040 0.000 1.151 140 D HN 0.702 nan 8.370 nan 0.000 0.500 141 G N 3.746 112.173 108.800 -0.622 0.000 2.484 141 G HA2 -0.223 3.719 3.960 -0.029 0.000 0.218 141 G HA3 -0.223 3.719 3.960 -0.029 0.000 0.218 141 G C 1.305 175.803 174.900 -0.670 0.000 1.130 141 G CA 0.087 44.434 45.100 -1.254 0.000 0.784 141 G HN 0.504 nan 8.290 nan 0.000 0.543 142 N N -0.080 118.410 118.700 -0.349 0.000 2.415 142 N HA 0.017 4.740 4.740 -0.029 0.000 0.176 142 N C 1.991 177.509 175.510 0.014 0.000 1.042 142 N CA 1.546 54.562 53.050 -0.057 0.000 0.902 142 N CB 0.174 38.655 38.487 -0.010 0.000 0.986 142 N HN 0.440 nan 8.380 nan 0.000 0.447 143 T N -0.812 113.738 114.554 -0.008 0.000 2.986 143 T HA 0.243 4.576 4.350 -0.029 0.000 0.264 143 T C 1.024 175.754 174.700 0.049 0.000 0.964 143 T CA -0.027 62.090 62.100 0.029 0.000 0.895 143 T CB 0.497 69.372 68.868 0.012 0.000 1.163 143 T HN -0.017 nan 8.240 nan 0.000 0.517 144 E N -0.579 119.652 120.200 0.052 0.000 2.759 144 E HA 0.338 4.670 4.350 -0.029 0.000 0.220 144 E C 0.690 177.388 176.600 0.163 0.000 0.974 144 E CA -0.492 55.956 56.400 0.079 0.000 1.148 144 E CB 0.318 30.043 29.700 0.043 0.000 1.059 144 E HN 0.537 nan 8.360 nan 0.000 0.493 145 F N 2.634 122.579 119.950 -0.008 0.000 2.111 145 F HA -0.371 4.138 4.527 -0.030 0.000 0.300 145 F C 2.539 178.374 175.800 0.059 0.000 1.088 145 F CA 1.742 59.765 58.000 0.039 0.000 1.243 145 F CB 0.287 39.361 39.000 0.124 0.000 0.996 145 F HN 0.271 nan 8.300 nan 0.000 0.483 146 E N 0.755 121.028 120.200 0.123 0.000 2.333 146 E HA -0.221 4.112 4.350 -0.029 0.000 0.198 146 E C 1.855 178.472 176.600 0.028 0.000 1.007 146 E CA 1.574 57.971 56.400 -0.005 0.000 0.845 146 E CB -1.226 28.480 29.700 0.012 0.000 0.766 146 E HN 0.582 nan 8.360 nan 0.000 0.507 147 K N 0.507 120.951 120.400 0.073 0.000 2.360 147 K HA 0.190 4.492 4.320 -0.029 0.000 0.201 147 K C 2.151 178.809 176.600 0.095 0.000 1.046 147 K CA 1.115 57.447 56.287 0.075 0.000 0.945 147 K CB -0.830 31.714 32.500 0.074 0.000 0.750 147 K HN 0.529 nan 8.250 nan 0.000 0.464 148 L N -0.482 120.805 121.223 0.106 0.000 2.275 148 L HA -0.048 4.274 4.340 -0.029 0.000 0.215 148 L C 2.921 179.908 176.870 0.196 0.000 1.119 148 L CA 0.957 55.906 54.840 0.180 0.000 0.790 148 L CB -0.254 41.913 42.059 0.180 0.000 0.919 148 L HN 0.465 nan 8.230 nan 0.000 0.443 149 A N -0.942 121.932 122.820 0.090 0.000 2.123 149 A HA -0.093 4.209 4.320 -0.029 0.000 0.214 149 A C 1.567 179.203 177.584 0.087 0.000 1.152 149 A CA 1.042 53.124 52.037 0.075 0.000 0.728 149 A CB -0.086 18.921 19.000 0.011 0.000 0.814 149 A HN 0.373 nan 8.150 nan 0.000 0.464 150 D N -2.650 117.800 120.400 0.084 0.000 2.473 150 D HA 0.076 4.699 4.640 -0.029 0.000 0.230 150 D C 0.004 176.318 176.300 0.024 0.000 1.097 150 D CA -0.233 53.797 54.000 0.050 0.000 0.861 150 D CB -0.143 40.676 40.800 0.032 0.000 1.114 150 D HN 0.415 nan 8.370 nan 0.000 0.500 151 Y N 2.802 123.022 120.300 -0.135 0.000 2.805 151 Y HA -0.065 4.466 4.550 -0.031 0.000 0.337 151 Y C 0.532 176.209 175.900 -0.372 0.000 1.252 151 Y CA -0.072 57.833 58.100 -0.326 0.000 1.515 151 Y CB 0.297 38.398 38.460 -0.599 0.000 1.305 151 Y HN -0.241 nan 8.280 nan 0.000 0.600 152 N N 5.502 123.679 118.700 -0.871 0.000 2.555 152 N HA 0.062 4.785 4.740 -0.029 0.000 0.244 152 N C -0.412 174.740 175.510 -0.597 0.000 1.114 152 N CA 0.010 52.732 53.050 -0.548 0.000 0.963 152 N CB -0.464 37.785 38.487 -0.396 0.000 1.276 152 N HN 0.561 nan 8.380 nan 0.000 0.510 153 F N 1.117 121.028 119.950 -0.065 0.000 2.802 153 F HA 0.109 4.617 4.527 -0.031 0.000 0.300 153 F C 1.756 177.579 175.800 0.038 0.000 1.168 153 F CA 0.164 58.217 58.000 0.087 0.000 1.433 153 F CB -0.015 39.088 39.000 0.172 0.000 1.115 153 F HN 0.526 nan 8.300 nan 0.000 0.582 154 N N 0.405 119.173 118.700 0.113 0.000 2.331 154 N HA -0.098 4.624 4.740 -0.029 0.000 0.180 154 N C 1.836 177.372 175.510 0.044 0.000 1.019 154 N CA 1.508 54.604 53.050 0.077 0.000 0.881 154 N CB -0.027 38.480 38.487 0.033 0.000 0.972 154 N HN 0.524 nan 8.380 nan 0.000 0.435 155 E N -0.558 119.634 120.200 -0.013 0.000 2.606 155 E HA 0.211 4.543 4.350 -0.029 0.000 0.224 155 E C 0.554 177.148 176.600 -0.010 0.000 0.930 155 E CA -0.050 56.339 56.400 -0.018 0.000 1.125 155 E CB -0.826 28.842 29.700 -0.054 0.000 1.123 155 E HN 0.315 nan 8.360 nan 0.000 0.522 156 C N 2.065 121.343 119.300 -0.038 0.000 2.977 156 C HA -0.086 4.357 4.460 -0.029 0.000 0.252 156 C C -2.027 173.025 174.990 0.103 0.000 1.310 156 C CA -0.603 58.477 59.018 0.104 0.000 2.393 156 C CB -2.432 25.492 27.740 0.306 0.000 1.512 156 C HN 0.488 nan 8.230 nan 0.000 0.453 157 P HA 0.153 nan 4.420 nan 0.000 0.262 157 P C 0.346 177.724 177.300 0.130 0.000 1.182 157 P CA 0.807 63.913 63.100 0.010 0.000 0.761 157 P CB 0.518 32.169 31.700 -0.081 0.000 0.795 158 S N 2.646 118.398 115.700 0.087 0.000 2.579 158 S HA 0.195 4.648 4.470 -0.029 0.000 0.275 158 S C 0.498 175.146 174.600 0.079 0.000 1.345 158 S CA 0.207 58.459 58.200 0.086 0.000 1.031 158 S CB -0.143 63.091 63.200 0.057 0.000 0.892 158 S HN 0.492 nan 8.310 nan 0.000 0.529 159 N N 1.732 120.472 118.700 0.068 0.000 2.839 159 N HA 0.314 5.037 4.740 -0.029 0.000 0.230 159 N C -3.192 172.341 175.510 0.039 0.000 1.388 159 N CA -1.229 51.853 53.050 0.055 0.000 0.747 159 N CB 0.728 39.252 38.487 0.063 0.000 1.411 159 N HN 0.158 nan 8.380 nan 0.000 0.556 160 P HA -0.071 nan 4.420 nan 0.000 0.266 160 P C -0.415 176.904 177.300 0.031 0.000 1.186 160 P CA -0.099 63.017 63.100 0.026 0.000 0.767 160 P CB 0.628 32.344 31.700 0.026 0.000 0.820 161 V N 4.797 124.722 119.914 0.018 0.000 2.508 161 V HA 0.199 4.302 4.120 -0.029 0.000 0.281 161 V C 0.862 177.012 176.094 0.094 0.000 1.041 161 V CA 0.615 62.939 62.300 0.040 0.000 1.016 161 V CB -0.158 31.636 31.823 -0.048 0.000 0.984 161 V HN 0.525 nan 8.190 nan 0.000 0.478 162 R N 2.299 122.896 120.500 0.162 0.000 2.799 162 R HA 0.644 4.967 4.340 -0.029 0.000 0.270 162 R C 0.807 177.198 176.300 0.152 0.000 1.010 162 R CA -0.258 55.922 56.100 0.134 0.000 0.916 162 R CB 1.872 32.215 30.300 0.072 0.000 1.228 162 R HN 0.856 nan 8.270 nan 0.000 0.469 163 G N 0.158 108.998 108.800 0.066 0.000 2.162 163 G HA2 -0.300 3.642 3.960 -0.029 0.000 0.260 163 G HA3 -0.300 3.642 3.960 -0.029 0.000 0.260 163 G C -0.739 174.079 174.900 -0.138 0.000 0.976 163 G CA 0.268 45.341 45.100 -0.045 0.000 0.655 163 G HN 0.413 nan 8.290 nan 0.000 0.533 164 Y N 0.747 121.051 120.300 0.006 0.000 2.335 164 Y HA 0.545 5.079 4.550 -0.027 0.000 0.338 164 Y C 1.122 177.028 175.900 0.011 0.000 0.977 164 Y CA -0.200 57.907 58.100 0.010 0.000 1.114 164 Y CB 1.808 40.274 38.460 0.010 0.000 1.182 164 Y HN 0.288 nan 8.280 nan 0.000 0.463 165 G N 4.323 113.207 108.800 0.141 0.000 2.398 165 G HA2 0.321 4.263 3.960 -0.029 0.000 0.246 165 G HA3 0.321 4.263 3.960 -0.029 0.000 0.246 165 G C -0.484 174.481 174.900 0.108 0.000 1.289 165 G CA -0.411 44.745 45.100 0.094 0.000 0.869 165 G HN 0.446 nan 8.290 nan 0.000 0.543 166 I N 2.524 123.139 120.570 0.074 0.000 2.321 166 I HA 0.277 4.429 4.170 -0.029 0.000 0.291 166 I C 1.265 177.408 176.117 0.044 0.000 0.998 166 I CA -1.060 60.274 61.300 0.057 0.000 1.227 166 I CB -0.643 37.381 38.000 0.041 0.000 1.368 166 I HN 0.660 nan 8.210 nan 0.000 0.466 167 Y N 0.000 120.326 120.300 0.043 0.000 2.660 167 Y HA 0.000 4.532 4.550 -0.029 0.000 0.201 167 Y CA 0.000 58.121 58.100 0.035 0.000 1.940 167 Y CB 0.000 38.482 38.460 0.037 0.000 1.050 167 Y HN 0.000 nan 8.280 nan 0.000 0.758