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 3blq_1_B DATA FIRST_RESID 9 DATA SEQUENCE NKRWYFTREQ LENSPSRRFG VDPDKELSYR QQAANLLQDM GQRLNVSQLT DATA SEQUENCE INTAIVYMHR FYMIQSFTRF PGNSVAPAAL FLAAKVEGQP KKLEHVIKVA DATA SEQUENCE HTCLHPQESL PDTRSEAYLQ QVQDLVILES IILQTLGFEL TIDHPHTHVV DATA SEQUENCE KCTQLVRASK DLAQTSYFMA TNSLHLTTFS LQYTPPVVAC VCIHLACKWS DATA SEQUENCE NWEIPVSTDG KHWWEYVDAT VTLELLDELT HELLQILEKT PNRLKRIWNW DATA SEQUENCE R 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 9 N HA 0.000 nan 4.740 nan 0.000 0.220 9 N C 0.000 175.541 175.510 0.051 0.000 1.280 9 N CA 0.000 53.065 53.050 0.024 0.000 0.885 9 N CB 0.000 38.488 38.487 0.001 0.000 1.341 10 K N 0.896 121.295 120.400 -0.002 0.000 2.726 10 K HA 0.320 4.651 4.320 0.019 0.000 0.209 10 K C 1.018 177.560 176.600 -0.096 0.000 1.082 10 K CA -0.254 56.050 56.287 0.029 0.000 1.081 10 K CB 1.066 33.543 32.500 -0.040 0.000 0.830 10 K HN 0.153 nan 8.250 nan 0.000 0.470 11 R N 0.120 120.516 120.500 -0.173 0.000 2.073 11 R HA -0.111 4.240 4.340 0.019 0.000 0.234 11 R C 0.461 176.334 176.300 -0.712 0.000 1.134 11 R CA 1.576 57.398 56.100 -0.463 0.000 0.952 11 R CB 0.050 30.025 30.300 -0.542 0.000 0.850 11 R HN 0.321 nan 8.270 nan 0.000 0.433 12 W N -0.308 120.846 121.300 -0.243 0.000 3.325 12 W HA 0.237 4.909 4.660 0.020 0.000 0.370 12 W C -0.730 175.418 176.519 -0.618 0.000 1.169 12 W CA -0.796 56.363 57.345 -0.310 0.000 1.874 12 W CB 0.298 29.657 29.460 -0.169 0.000 1.076 12 W HN -0.008 nan 8.180 nan 0.000 0.684 13 Y N 0.050 120.159 120.300 -0.319 0.000 2.377 13 Y HA 0.531 5.092 4.550 0.019 0.000 0.339 13 Y C -0.280 175.297 175.900 -0.538 0.000 1.011 13 Y CA -1.456 56.517 58.100 -0.212 0.000 1.093 13 Y CB 0.962 39.360 38.460 -0.104 0.000 1.201 13 Y HN -0.309 nan 8.280 nan 0.000 0.455 14 F N -0.113 119.888 119.950 0.085 0.000 2.603 14 F HA 0.562 5.100 4.527 0.019 0.000 0.317 14 F C 0.322 176.114 175.800 -0.014 0.000 1.066 14 F CA -1.144 56.870 58.000 0.023 0.000 0.941 14 F CB 1.971 40.983 39.000 0.020 0.000 1.291 14 F HN 0.422 nan 8.300 nan 0.000 0.472 15 T N -1.982 112.668 114.554 0.161 0.000 2.824 15 T HA 0.363 4.725 4.350 0.019 0.000 0.277 15 T C 1.118 175.871 174.700 0.088 0.000 0.975 15 T CA -0.740 61.405 62.100 0.076 0.000 0.966 15 T CB 1.107 70.006 68.868 0.052 0.000 1.054 15 T HN 0.601 nan 8.240 nan 0.000 0.533 16 R N 0.132 120.667 120.500 0.057 0.000 2.115 16 R HA -0.080 4.271 4.340 0.019 0.000 0.230 16 R C 2.398 178.736 176.300 0.062 0.000 1.111 16 R CA 1.662 57.800 56.100 0.063 0.000 0.976 16 R CB -0.329 30.009 30.300 0.062 0.000 0.870 16 R HN 0.909 nan 8.270 nan 0.000 0.445 17 E N 1.228 121.464 120.200 0.058 0.000 2.152 17 E HA -0.177 4.185 4.350 0.019 0.000 0.192 17 E C 1.698 178.338 176.600 0.065 0.000 0.983 17 E CA 0.885 57.317 56.400 0.053 0.000 0.818 17 E CB 0.179 29.904 29.700 0.042 0.000 0.758 17 E HN 0.367 nan 8.360 nan 0.000 0.467 18 Q N 0.109 119.967 119.800 0.097 0.000 2.230 18 Q HA -0.044 4.308 4.340 0.019 0.000 0.202 18 Q C 2.280 178.332 176.000 0.088 0.000 0.963 18 Q CA 0.796 56.678 55.803 0.131 0.000 0.866 18 Q CB 0.109 29.001 28.738 0.257 0.000 0.931 18 Q HN 0.361 nan 8.270 nan 0.000 0.452 19 L N 0.460 121.726 121.223 0.071 0.000 2.156 19 L HA -0.164 4.187 4.340 0.019 0.000 0.208 19 L C 2.410 179.299 176.870 0.031 0.000 1.095 19 L CA 0.841 55.693 54.840 0.019 0.000 0.770 19 L CB -0.121 41.958 42.059 0.033 0.000 0.914 19 L HN 0.200 nan 8.230 nan 0.000 0.439 20 E N 0.810 121.035 120.200 0.043 0.000 2.047 20 E HA -0.164 4.197 4.350 0.019 0.000 0.191 20 E C 0.938 177.562 176.600 0.041 0.000 0.987 20 E CA 1.142 57.566 56.400 0.039 0.000 0.799 20 E CB -0.041 29.681 29.700 0.037 0.000 0.752 20 E HN 0.249 nan 8.360 nan 0.000 0.449 21 N N 1.544 120.270 118.700 0.043 0.000 3.243 21 N HA 0.035 4.787 4.740 0.019 0.000 0.310 21 N C -0.878 174.662 175.510 0.051 0.000 1.313 21 N CA 0.359 53.435 53.050 0.044 0.000 1.204 21 N CB 0.023 38.534 38.487 0.039 0.000 1.483 21 N HN 0.208 nan 8.380 nan 0.000 0.553 22 S N -0.562 115.172 115.700 0.057 0.000 2.603 22 S HA 0.318 4.800 4.470 0.019 0.000 0.268 22 S C -1.437 173.227 174.600 0.107 0.000 1.317 22 S CA -0.974 57.264 58.200 0.064 0.000 1.012 22 S CB 1.514 64.761 63.200 0.079 0.000 0.926 22 S HN -0.003 nan 8.310 nan 0.000 0.539 23 P HA -0.070 nan 4.420 nan 0.000 0.216 23 P C 1.438 178.926 177.300 0.313 0.000 1.150 23 P CA 1.318 64.535 63.100 0.195 0.000 0.843 23 P CB -0.143 31.637 31.700 0.133 0.000 0.787 24 S N -0.833 115.029 115.700 0.271 0.000 2.399 24 S HA -0.167 4.315 4.470 0.019 0.000 0.231 24 S C 2.013 176.786 174.600 0.289 0.000 1.022 24 S CA 1.157 59.555 58.200 0.330 0.000 0.983 24 S CB -0.564 62.861 63.200 0.375 0.000 0.803 24 S HN 0.055 nan 8.310 nan 0.000 0.480 25 R N 1.563 122.180 120.500 0.194 0.000 2.096 25 R HA 0.093 4.445 4.340 0.019 0.000 0.235 25 R C 2.286 178.641 176.300 0.093 0.000 1.127 25 R CA 1.245 57.419 56.100 0.122 0.000 0.968 25 R CB -0.254 30.092 30.300 0.077 0.000 0.861 25 R HN 0.291 nan 8.270 nan 0.000 0.440 26 R N -1.153 119.395 120.500 0.080 0.000 2.096 26 R HA -0.145 4.207 4.340 0.019 0.000 0.240 26 R C 1.381 177.562 176.300 -0.198 0.000 1.139 26 R CA 1.842 57.879 56.100 -0.106 0.000 0.952 26 R CB -0.352 29.811 30.300 -0.228 0.000 0.854 26 R HN 0.243 nan 8.270 nan 0.000 0.436 27 F N -0.697 119.293 119.950 0.066 0.000 2.693 27 F HA 0.216 4.755 4.527 0.019 0.000 0.303 27 F C 1.488 177.327 175.800 0.065 0.000 1.143 27 F CA 0.543 58.582 58.000 0.066 0.000 1.389 27 F CB 0.778 39.828 39.000 0.083 0.000 1.060 27 F HN 0.256 nan 8.300 nan 0.000 0.535 28 G N -0.507 108.390 108.800 0.161 0.000 2.213 28 G HA2 -0.250 3.721 3.960 0.019 0.000 0.226 28 G HA3 -0.250 3.721 3.960 0.019 0.000 0.226 28 G C 0.071 175.032 174.900 0.101 0.000 0.992 28 G CA -0.181 44.984 45.100 0.107 0.000 0.632 28 G HN 0.060 nan 8.290 nan 0.000 0.511 29 V N 2.216 122.215 119.914 0.142 0.000 2.403 29 V HA 0.306 4.438 4.120 0.019 0.000 0.265 29 V C 0.952 177.066 176.094 0.033 0.000 1.034 29 V CA 0.112 62.471 62.300 0.098 0.000 1.036 29 V CB 0.564 32.485 31.823 0.163 0.000 1.032 29 V HN 0.464 nan 8.190 nan 0.000 0.478 30 D N 6.798 127.190 120.400 -0.013 0.000 2.667 30 D HA -0.049 4.603 4.640 0.019 0.000 0.226 30 D C -1.304 174.961 176.300 -0.057 0.000 1.137 30 D CA -0.430 53.548 54.000 -0.037 0.000 0.855 30 D CB 0.943 41.705 40.800 -0.063 0.000 1.194 30 D HN 0.283 nan 8.370 nan 0.000 0.492 31 P HA -0.172 nan 4.420 nan 0.000 0.214 31 P C 0.686 177.942 177.300 -0.072 0.000 1.169 31 P CA 1.205 64.287 63.100 -0.031 0.000 0.908 31 P CB 0.128 31.821 31.700 -0.013 0.000 0.791 32 D N -1.115 119.235 120.400 -0.083 0.000 2.149 32 D HA -0.161 4.490 4.640 0.019 0.000 0.198 32 D C 1.901 178.082 176.300 -0.197 0.000 0.990 32 D CA 1.218 55.153 54.000 -0.109 0.000 0.839 32 D CB -0.451 40.297 40.800 -0.086 0.000 0.948 32 D HN 0.028 nan 8.370 nan 0.000 0.460 33 K N 1.007 121.251 120.400 -0.261 0.000 2.009 33 K HA -0.144 4.187 4.320 0.019 0.000 0.210 33 K C 1.924 178.079 176.600 -0.742 0.000 1.049 33 K CA 1.335 57.321 56.287 -0.501 0.000 0.929 33 K CB -0.244 31.972 32.500 -0.472 0.000 0.714 33 K HN 0.093 nan 8.250 nan 0.000 0.440 34 E N 0.064 119.978 120.200 -0.477 0.000 2.086 34 E HA -0.231 4.131 4.350 0.019 0.000 0.200 34 E C 1.923 178.371 176.600 -0.253 0.000 1.012 34 E CA 1.560 57.759 56.400 -0.336 0.000 0.812 34 E CB -0.148 29.538 29.700 -0.023 0.000 0.743 34 E HN 0.280 nan 8.360 nan 0.000 0.453 35 L N 0.416 121.540 121.223 -0.164 0.000 2.127 35 L HA -0.202 4.150 4.340 0.019 0.000 0.211 35 L C 2.583 179.379 176.870 -0.124 0.000 1.089 35 L CA 1.121 55.910 54.840 -0.086 0.000 0.757 35 L CB -0.344 41.678 42.059 -0.061 0.000 0.899 35 L HN 0.151 nan 8.230 nan 0.000 0.434 36 S N -1.238 114.327 115.700 -0.225 0.000 2.355 36 S HA -0.151 4.330 4.470 0.019 0.000 0.222 36 S C 1.889 176.396 174.600 -0.155 0.000 1.031 36 S CA 0.832 58.917 58.200 -0.192 0.000 0.993 36 S CB -0.356 62.704 63.200 -0.234 0.000 0.859 36 S HN 0.277 nan 8.310 nan 0.000 0.453 37 Y N 2.252 122.287 120.300 -0.442 0.000 2.151 37 Y HA -0.119 4.442 4.550 0.019 0.000 0.284 37 Y C 2.453 178.057 175.900 -0.493 0.000 1.166 37 Y CA 0.655 58.311 58.100 -0.740 0.000 1.163 37 Y CB -0.850 36.554 38.460 -1.760 0.000 0.974 37 Y HN 0.210 nan 8.280 nan 0.000 0.511 38 R N -0.211 120.212 120.500 -0.128 0.000 2.073 38 R HA -0.205 4.147 4.340 0.019 0.000 0.234 38 R C 2.237 178.519 176.300 -0.031 0.000 1.134 38 R CA 1.692 57.812 56.100 0.033 0.000 0.952 38 R CB -0.451 29.927 30.300 0.131 0.000 0.850 38 R HN 0.419 nan 8.270 nan 0.000 0.433 39 Q N 0.295 120.078 119.800 -0.028 0.000 2.167 39 Q HA -0.171 4.180 4.340 0.019 0.000 0.202 39 Q C 2.079 178.064 176.000 -0.025 0.000 0.970 39 Q CA 1.397 57.190 55.803 -0.017 0.000 0.855 39 Q CB 0.150 28.880 28.738 -0.013 0.000 0.911 39 Q HN 0.406 nan 8.270 nan 0.000 0.438 40 Q N -0.460 119.319 119.800 -0.035 0.000 2.123 40 Q HA -0.073 4.279 4.340 0.019 0.000 0.199 40 Q C 2.076 178.052 176.000 -0.041 0.000 0.966 40 Q CA 1.092 56.875 55.803 -0.034 0.000 0.845 40 Q CB -0.103 28.614 28.738 -0.034 0.000 0.907 40 Q HN 0.370 nan 8.270 nan 0.000 0.439 41 A N 1.389 124.187 122.820 -0.037 0.000 1.858 41 A HA -0.171 4.161 4.320 0.019 0.000 0.216 41 A C 2.347 179.880 177.584 -0.085 0.000 1.190 41 A CA 1.688 53.709 52.037 -0.027 0.000 0.617 41 A CB -1.039 17.990 19.000 0.049 0.000 0.827 41 A HN 0.395 nan 8.150 nan 0.000 0.443 42 A N 0.147 122.884 122.820 -0.138 0.000 1.892 42 A HA -0.279 4.052 4.320 0.019 0.000 0.218 42 A C 1.954 179.434 177.584 -0.174 0.000 1.188 42 A CA 2.316 54.192 52.037 -0.268 0.000 0.631 42 A CB -0.838 17.951 19.000 -0.353 0.000 0.822 42 A HN 0.565 nan 8.150 nan 0.000 0.447 43 N N -0.549 118.131 118.700 -0.033 0.000 2.084 43 N HA -0.132 4.620 4.740 0.019 0.000 0.190 43 N C 1.535 177.043 175.510 -0.004 0.000 1.030 43 N CA 1.462 54.535 53.050 0.037 0.000 0.849 43 N CB -0.474 38.031 38.487 0.029 0.000 1.012 43 N HN 0.407 nan 8.380 nan 0.000 0.423 44 L N 0.598 121.800 121.223 -0.035 0.000 2.131 44 L HA -0.003 4.349 4.340 0.019 0.000 0.210 44 L C 1.762 178.605 176.870 -0.045 0.000 1.092 44 L CA 1.255 56.069 54.840 -0.042 0.000 0.759 44 L CB -0.448 41.580 42.059 -0.051 0.000 0.903 44 L HN 0.188 nan 8.230 nan 0.000 0.435 45 L N -1.055 120.129 121.223 -0.065 0.000 2.046 45 L HA -0.229 4.123 4.340 0.019 0.000 0.208 45 L C 2.638 179.478 176.870 -0.051 0.000 1.077 45 L CA 1.533 56.327 54.840 -0.076 0.000 0.747 45 L CB -0.479 41.503 42.059 -0.128 0.000 0.896 45 L HN 0.361 nan 8.230 nan 0.000 0.432 46 Q N -0.006 119.783 119.800 -0.018 0.000 2.079 46 Q HA -0.228 4.123 4.340 0.019 0.000 0.200 46 Q C 1.772 177.784 176.000 0.020 0.000 0.974 46 Q CA 1.844 57.673 55.803 0.043 0.000 0.840 46 Q CB -0.122 28.728 28.738 0.188 0.000 0.898 46 Q HN 0.349 nan 8.270 nan 0.000 0.430 47 D N -0.486 119.919 120.400 0.009 0.000 2.077 47 D HA -0.180 4.471 4.640 0.019 0.000 0.193 47 D C 1.824 178.118 176.300 -0.011 0.000 0.989 47 D CA 1.656 55.655 54.000 -0.002 0.000 0.831 47 D CB -0.200 40.593 40.800 -0.011 0.000 0.979 47 D HN 0.313 nan 8.370 nan 0.000 0.449 48 M N -0.151 119.435 119.600 -0.023 0.000 2.108 48 M HA -0.154 4.338 4.480 0.019 0.000 0.257 48 M C 2.231 178.511 176.300 -0.033 0.000 1.071 48 M CA 2.055 57.337 55.300 -0.030 0.000 1.093 48 M CB -0.496 32.082 32.600 -0.037 0.000 1.345 48 M HN 0.171 nan 8.290 nan 0.000 0.403 49 G N -0.789 107.994 108.800 -0.029 0.000 2.402 49 G HA2 -0.209 3.763 3.960 0.019 0.000 0.216 49 G HA3 -0.209 3.763 3.960 0.019 0.000 0.216 49 G C 1.343 176.234 174.900 -0.014 0.000 1.162 49 G CA 0.556 45.639 45.100 -0.028 0.000 0.777 49 G HN 0.498 nan 8.290 nan 0.000 0.539 50 Q N -0.097 119.702 119.800 -0.002 0.000 2.119 50 Q HA 0.021 4.373 4.340 0.019 0.000 0.201 50 Q C 2.788 178.794 176.000 0.011 0.000 0.972 50 Q CA 0.808 56.615 55.803 0.008 0.000 0.847 50 Q CB -0.110 28.636 28.738 0.014 0.000 0.903 50 Q HN 0.388 nan 8.270 nan 0.000 0.433 51 R N 0.325 120.830 120.500 0.007 0.000 2.120 51 R HA -0.067 4.284 4.340 0.019 0.000 0.234 51 R C 1.971 178.284 176.300 0.022 0.000 1.123 51 R CA 0.915 57.026 56.100 0.019 0.000 0.975 51 R CB -0.215 30.095 30.300 0.017 0.000 0.866 51 R HN 0.250 nan 8.270 nan 0.000 0.446 52 L N 0.620 121.830 121.223 -0.021 0.000 2.554 52 L HA 0.021 4.372 4.340 0.019 0.000 0.226 52 L C 0.210 177.087 176.870 0.012 0.000 1.137 52 L CA -0.026 54.775 54.840 -0.064 0.000 0.863 52 L CB -0.286 41.684 42.059 -0.149 0.000 0.985 52 L HN 0.266 nan 8.230 nan 0.000 0.451 53 N N 0.272 118.984 118.700 0.020 0.000 2.758 53 N HA -0.159 4.592 4.740 0.019 0.000 0.248 53 N C -0.410 175.112 175.510 0.020 0.000 1.076 53 N CA 0.818 53.886 53.050 0.029 0.000 0.696 53 N CB -1.146 37.370 38.487 0.049 0.000 0.979 53 N HN 0.243 nan 8.380 nan 0.000 0.550 54 V N -2.168 117.748 119.914 0.002 0.000 3.096 54 V HA 0.854 4.985 4.120 0.019 0.000 0.319 54 V C 0.999 177.087 176.094 -0.010 0.000 1.082 54 V CA -0.148 62.148 62.300 -0.006 0.000 1.022 54 V CB 1.609 33.420 31.823 -0.021 0.000 1.103 54 V HN 0.461 nan 8.190 nan 0.000 0.455 55 S N 0.725 116.416 115.700 -0.016 0.000 2.603 55 S HA 0.198 4.680 4.470 0.019 0.000 0.268 55 S C 0.841 175.419 174.600 -0.037 0.000 1.317 55 S CA 0.441 58.631 58.200 -0.016 0.000 1.012 55 S CB 1.163 64.353 63.200 -0.015 0.000 0.926 55 S HN 0.957 nan 8.310 nan 0.000 0.539 56 Q N 0.252 120.039 119.800 -0.022 0.000 2.181 56 Q HA -0.091 4.261 4.340 0.019 0.000 0.205 56 Q C 1.713 177.604 176.000 -0.182 0.000 0.980 56 Q CA 1.725 57.491 55.803 -0.061 0.000 0.862 56 Q CB -0.719 28.027 28.738 0.013 0.000 0.905 56 Q HN 0.817 nan 8.270 nan 0.000 0.429 57 L N -0.431 120.691 121.223 -0.168 0.000 2.046 57 L HA -0.140 4.211 4.340 0.019 0.000 0.208 57 L C 1.885 178.636 176.870 -0.198 0.000 1.077 57 L CA 2.299 57.000 54.840 -0.232 0.000 0.747 57 L CB -0.922 41.072 42.059 -0.107 0.000 0.896 57 L HN 0.200 nan 8.230 nan 0.000 0.432 58 T N 0.233 114.710 114.554 -0.128 0.000 2.674 58 T HA -0.158 4.204 4.350 0.019 0.000 0.265 58 T C 1.958 176.561 174.700 -0.161 0.000 1.039 58 T CA 2.075 64.102 62.100 -0.121 0.000 1.150 58 T CB -0.413 68.408 68.868 -0.079 0.000 0.864 58 T HN 0.341 nan 8.240 nan 0.000 0.427 59 I N 1.791 122.275 120.570 -0.143 0.000 2.145 59 I HA -0.286 3.896 4.170 0.019 0.000 0.244 59 I C 2.473 178.461 176.117 -0.215 0.000 1.075 59 I CA 1.223 62.433 61.300 -0.151 0.000 1.332 59 I CB -0.585 37.356 38.000 -0.098 0.000 1.033 59 I HN 0.199 nan 8.210 nan 0.000 0.410 60 N N 0.535 119.057 118.700 -0.296 0.000 2.069 60 N HA -0.156 4.595 4.740 0.019 0.000 0.191 60 N C 1.868 177.228 175.510 -0.251 0.000 1.031 60 N CA 1.989 54.795 53.050 -0.408 0.000 0.852 60 N CB -0.847 37.091 38.487 -0.915 0.000 1.018 60 N HN 0.319 nan 8.380 nan 0.000 0.423 61 T N 1.031 115.464 114.554 -0.202 0.000 2.684 61 T HA -0.116 4.246 4.350 0.019 0.000 0.267 61 T C 1.919 176.235 174.700 -0.641 0.000 1.036 61 T CA 1.591 63.556 62.100 -0.224 0.000 1.148 61 T CB -0.437 68.279 68.868 -0.252 0.000 0.863 61 T HN 0.384 nan 8.240 nan 0.000 0.436 62 A N 0.870 123.418 122.820 -0.453 0.000 1.933 62 A HA -0.010 4.322 4.320 0.019 0.000 0.218 62 A C 2.282 179.743 177.584 -0.206 0.000 1.175 62 A CA 1.143 52.984 52.037 -0.326 0.000 0.628 62 A CB -0.748 18.155 19.000 -0.162 0.000 0.814 62 A HN 0.546 nan 8.150 nan 0.000 0.444 63 I N -0.462 119.991 120.570 -0.194 0.000 2.286 63 I HA -0.208 3.974 4.170 0.019 0.000 0.248 63 I C 2.248 178.339 176.117 -0.044 0.000 1.115 63 I CA 1.095 62.301 61.300 -0.156 0.000 1.392 63 I CB -0.228 37.663 38.000 -0.180 0.000 1.065 63 I HN 0.158 nan 8.210 nan 0.000 0.418 64 V N 0.040 119.956 119.914 0.003 0.000 2.453 64 V HA -0.260 3.871 4.120 0.019 0.000 0.247 64 V C 2.284 178.422 176.094 0.074 0.000 1.048 64 V CA 1.490 63.842 62.300 0.086 0.000 1.049 64 V CB -0.746 31.103 31.823 0.042 0.000 0.672 64 V HN 0.268 nan 8.190 nan 0.000 0.457 65 Y N -0.875 119.358 120.300 -0.111 0.000 2.030 65 Y HA -0.291 4.271 4.550 0.021 0.000 0.274 65 Y C 2.627 178.433 175.900 -0.158 0.000 1.153 65 Y CA 1.406 59.396 58.100 -0.184 0.000 1.115 65 Y CB -1.212 37.135 38.460 -0.189 0.000 0.969 65 Y HN 0.138 nan 8.280 nan 0.000 0.488 66 M N -0.244 119.373 119.600 0.028 0.000 2.113 66 M HA -0.323 4.169 4.480 0.019 0.000 0.255 66 M C 2.115 178.469 176.300 0.091 0.000 1.073 66 M CA 2.135 57.431 55.300 -0.007 0.000 1.091 66 M CB -0.979 31.588 32.600 -0.056 0.000 1.309 66 M HN 0.371 nan 8.290 nan 0.000 0.407 67 H N -0.135 118.989 119.070 0.091 0.000 2.321 67 H HA -0.089 4.478 4.556 0.019 0.000 0.300 67 H C 2.264 177.605 175.328 0.021 0.000 1.087 67 H CA 1.962 58.059 56.048 0.081 0.000 1.319 67 H CB -0.318 29.466 29.762 0.037 0.000 1.379 67 H HN 0.475 nan 8.280 nan 0.000 0.501 68 R N -0.416 120.117 120.500 0.055 0.000 2.073 68 R HA -0.126 4.226 4.340 0.019 0.000 0.234 68 R C 2.351 178.616 176.300 -0.060 0.000 1.134 68 R CA 1.226 57.254 56.100 -0.121 0.000 0.952 68 R CB -0.564 29.302 30.300 -0.723 0.000 0.850 68 R HN 0.205 nan 8.270 nan 0.000 0.433 69 F N 0.340 120.120 119.950 -0.284 0.000 2.192 69 F HA -0.242 4.297 4.527 0.019 0.000 0.301 69 F C 1.129 176.640 175.800 -0.481 0.000 1.079 69 F CA 1.455 59.203 58.000 -0.420 0.000 1.303 69 F CB -0.004 38.643 39.000 -0.589 0.000 1.024 69 F HN -0.008 nan 8.300 nan 0.000 0.494 70 Y N -0.738 119.499 120.300 -0.105 0.000 2.470 70 Y HA 0.092 4.653 4.550 0.019 0.000 0.284 70 Y C 1.408 177.200 175.900 -0.179 0.000 1.188 70 Y CA -0.061 57.882 58.100 -0.262 0.000 1.269 70 Y CB -0.312 37.901 38.460 -0.411 0.000 1.094 70 Y HN 0.060 nan 8.280 nan 0.000 0.518 71 M N -0.947 118.622 119.600 -0.052 0.000 2.428 71 M HA 0.113 4.605 4.480 0.019 0.000 0.239 71 M C 0.720 176.994 176.300 -0.044 0.000 1.121 71 M CA 0.583 55.816 55.300 -0.111 0.000 1.019 71 M CB 0.170 32.582 32.600 -0.313 0.000 1.485 71 M HN 0.230 nan 8.290 nan 0.000 0.484 72 I N -1.557 118.941 120.570 -0.121 0.000 4.399 72 I HA 0.135 4.317 4.170 0.019 0.000 0.301 72 I C 0.829 176.794 176.117 -0.253 0.000 1.198 72 I CA 0.566 61.776 61.300 -0.151 0.000 1.315 72 I CB -0.328 37.570 38.000 -0.170 0.000 1.452 72 I HN 0.116 nan 8.210 nan 0.000 0.457 73 Q N 0.788 120.283 119.800 -0.508 0.000 2.194 73 Q HA 0.444 4.795 4.340 0.019 0.000 0.245 73 Q C -0.131 175.808 176.000 -0.101 0.000 0.993 73 Q CA -0.207 55.334 55.803 -0.438 0.000 0.930 73 Q CB 2.237 30.327 28.738 -1.080 0.000 1.238 73 Q HN 0.080 nan 8.270 nan 0.000 0.486 74 S N -0.682 115.056 115.700 0.064 0.000 2.501 74 S HA 0.405 4.887 4.470 0.019 0.000 0.301 74 S C 0.228 174.983 174.600 0.257 0.000 1.096 74 S CA -0.526 57.755 58.200 0.135 0.000 1.063 74 S CB 0.363 63.518 63.200 -0.075 0.000 1.042 74 S HN 0.452 nan 8.310 nan 0.000 0.494 75 F N 2.262 122.353 119.950 0.236 0.000 2.293 75 F HA -0.022 4.516 4.527 0.019 0.000 0.300 75 F C 2.863 178.681 175.800 0.029 0.000 1.086 75 F CA 1.679 59.733 58.000 0.089 0.000 1.375 75 F CB -0.571 38.397 39.000 -0.054 0.000 1.045 75 F HN 0.803 nan 8.300 nan 0.000 0.516 76 T N -2.313 112.346 114.554 0.176 0.000 3.007 76 T HA -0.138 4.223 4.350 0.019 0.000 0.270 76 T C 2.080 176.719 174.700 -0.102 0.000 1.107 76 T CA 1.009 63.124 62.100 0.026 0.000 1.118 76 T CB -0.147 68.723 68.868 0.004 0.000 0.889 76 T HN 0.297 nan 8.240 nan 0.000 0.506 77 R N -0.747 119.674 120.500 -0.132 0.000 2.142 77 R HA 0.325 4.676 4.340 0.019 0.000 0.204 77 R C -0.551 175.519 176.300 -0.383 0.000 1.059 77 R CA 0.150 56.070 56.100 -0.300 0.000 1.055 77 R CB 0.462 30.525 30.300 -0.394 0.000 0.976 77 R HN 0.424 nan 8.270 nan 0.000 0.483 78 F N 2.358 122.356 119.950 0.080 0.000 2.434 78 F HA 0.445 4.983 4.527 0.019 0.000 0.355 78 F C -2.234 173.706 175.800 0.234 0.000 1.115 78 F CA -2.836 55.254 58.000 0.150 0.000 1.010 78 F CB 1.683 40.823 39.000 0.233 0.000 1.234 78 F HN -0.093 nan 8.300 nan 0.000 0.439 79 P HA 0.116 nan 4.420 nan 0.000 0.271 79 P C 0.981 178.416 177.300 0.225 0.000 1.216 79 P CA 0.073 63.269 63.100 0.159 0.000 0.771 79 P CB 1.131 32.848 31.700 0.029 0.000 0.864 80 G N 2.870 111.801 108.800 0.219 0.000 2.475 80 G HA2 -0.284 3.687 3.960 0.019 0.000 0.220 80 G HA3 -0.284 3.687 3.960 0.019 0.000 0.220 80 G C 1.214 176.162 174.900 0.080 0.000 1.125 80 G CA 0.594 45.828 45.100 0.223 0.000 0.755 80 G HN 0.428 nan 8.290 nan 0.000 0.565 81 N N 0.385 119.093 118.700 0.013 0.000 2.396 81 N HA 0.006 4.757 4.740 0.019 0.000 0.180 81 N C 2.292 177.800 175.510 -0.003 0.000 1.028 81 N CA 0.883 53.921 53.050 -0.019 0.000 0.893 81 N CB 0.033 38.487 38.487 -0.054 0.000 0.967 81 N HN 0.226 nan 8.380 nan 0.000 0.440 82 S N -0.603 115.112 115.700 0.026 0.000 2.404 82 S HA 0.095 4.576 4.470 0.019 0.000 0.223 82 S C 2.030 176.623 174.600 -0.012 0.000 1.040 82 S CA 0.107 58.319 58.200 0.019 0.000 0.957 82 S CB 0.203 63.430 63.200 0.046 0.000 0.826 82 S HN 0.029 nan 8.310 nan 0.000 0.491 83 V N 2.185 122.094 119.914 -0.007 0.000 2.453 83 V HA -0.077 4.054 4.120 0.019 0.000 0.247 83 V C 2.588 178.590 176.094 -0.153 0.000 1.048 83 V CA 1.500 63.701 62.300 -0.165 0.000 1.049 83 V CB -1.053 30.591 31.823 -0.297 0.000 0.672 83 V HN 0.490 nan 8.190 nan 0.000 0.457 84 A N 0.685 123.470 122.820 -0.057 0.000 1.883 84 A HA -0.130 4.202 4.320 0.019 0.000 0.217 84 A C 0.535 178.088 177.584 -0.051 0.000 1.186 84 A CA 2.094 54.098 52.037 -0.054 0.000 0.624 84 A CB -1.900 17.082 19.000 -0.031 0.000 0.822 84 A HN 0.521 nan 8.150 nan 0.000 0.444 85 P HA -0.154 nan 4.420 nan 0.000 0.214 85 P C 1.828 179.128 177.300 -0.000 0.000 1.163 85 P CA 2.142 65.227 63.100 -0.026 0.000 0.883 85 P CB -0.198 31.479 31.700 -0.038 0.000 0.788 86 A N -0.085 122.715 122.820 -0.033 0.000 1.908 86 A HA -0.178 4.153 4.320 0.019 0.000 0.218 86 A C 2.343 179.948 177.584 0.034 0.000 1.181 86 A CA 2.378 54.419 52.037 0.006 0.000 0.627 86 A CB -1.682 17.275 19.000 -0.071 0.000 0.818 86 A HN 0.202 nan 8.150 nan 0.000 0.445 87 A N -0.704 122.082 122.820 -0.057 0.000 1.902 87 A HA -0.037 4.294 4.320 0.019 0.000 0.217 87 A C 2.130 179.754 177.584 0.067 0.000 1.181 87 A CA 1.739 53.766 52.037 -0.017 0.000 0.623 87 A CB -0.573 18.386 19.000 -0.069 0.000 0.818 87 A HN 0.696 nan 8.150 nan 0.000 0.443 88 L N -1.684 119.559 121.223 0.032 0.000 2.141 88 L HA -0.028 4.323 4.340 0.019 0.000 0.209 88 L C 2.119 179.031 176.870 0.071 0.000 1.094 88 L CA 1.868 56.721 54.840 0.021 0.000 0.763 88 L CB -0.702 41.357 42.059 -0.000 0.000 0.908 88 L HN 0.423 nan 8.230 nan 0.000 0.437 89 F N -0.590 119.336 119.950 -0.041 0.000 2.134 89 F HA -0.213 4.325 4.527 0.019 0.000 0.299 89 F C 2.087 177.882 175.800 -0.008 0.000 1.097 89 F CA 1.831 59.812 58.000 -0.032 0.000 1.264 89 F CB -0.481 38.495 39.000 -0.040 0.000 1.001 89 F HN 0.188 nan 8.300 nan 0.000 0.479 90 L N 0.982 122.148 121.223 -0.095 0.000 2.005 90 L HA 0.023 4.374 4.340 0.019 0.000 0.207 90 L C 2.535 179.380 176.870 -0.042 0.000 1.072 90 L CA 2.245 56.995 54.840 -0.149 0.000 0.744 90 L CB -1.587 40.442 42.059 -0.050 0.000 0.895 90 L HN 0.137 nan 8.230 nan 0.000 0.433 91 A N -0.376 122.503 122.820 0.099 0.000 1.948 91 A HA -0.196 4.135 4.320 0.019 0.000 0.220 91 A C 2.416 179.975 177.584 -0.042 0.000 1.177 91 A CA 2.116 54.183 52.037 0.051 0.000 0.636 91 A CB -1.245 17.687 19.000 -0.113 0.000 0.815 91 A HN 0.629 nan 8.150 nan 0.000 0.449 92 A N -0.690 122.085 122.820 -0.075 0.000 1.969 92 A HA -0.091 4.241 4.320 0.019 0.000 0.218 92 A C 2.106 179.631 177.584 -0.099 0.000 1.169 92 A CA 1.624 53.613 52.037 -0.079 0.000 0.635 92 A CB -0.309 18.654 19.000 -0.061 0.000 0.810 92 A HN 0.550 nan 8.150 nan 0.000 0.445 93 K N -0.481 119.816 120.400 -0.171 0.000 2.062 93 K HA -0.006 4.326 4.320 0.019 0.000 0.205 93 K C 1.790 178.345 176.600 -0.075 0.000 1.051 93 K CA 1.227 57.419 56.287 -0.158 0.000 0.941 93 K CB -0.219 32.123 32.500 -0.262 0.000 0.719 93 K HN 0.291 nan 8.250 nan 0.000 0.440 94 V N 1.781 121.669 119.914 -0.043 0.000 2.515 94 V HA -0.149 3.983 4.120 0.019 0.000 0.250 94 V C 1.552 177.650 176.094 0.007 0.000 1.058 94 V CA 1.545 63.851 62.300 0.009 0.000 1.064 94 V CB -0.231 31.641 31.823 0.082 0.000 0.675 94 V HN 0.249 nan 8.190 nan 0.000 0.461 95 E N -0.202 119.991 120.200 -0.011 0.000 2.444 95 E HA 0.209 4.571 4.350 0.019 0.000 0.191 95 E C 1.632 178.226 176.600 -0.010 0.000 1.041 95 E CA 0.662 57.056 56.400 -0.009 0.000 0.883 95 E CB 0.256 29.942 29.700 -0.024 0.000 1.024 95 E HN 0.602 nan 8.360 nan 0.000 0.470 96 G N 1.934 110.725 108.800 -0.014 0.000 2.147 96 G HA2 -0.318 3.654 3.960 0.019 0.000 0.244 96 G HA3 -0.318 3.654 3.960 0.019 0.000 0.244 96 G C 0.349 175.245 174.900 -0.008 0.000 1.005 96 G CA 0.151 45.246 45.100 -0.009 0.000 0.713 96 G HN 0.335 nan 8.290 nan 0.000 0.515 97 Q N -0.084 119.707 119.800 -0.015 0.000 2.656 97 Q HA 0.225 4.577 4.340 0.019 0.000 0.389 97 Q C -2.637 173.359 176.000 -0.006 0.000 0.883 97 Q CA -1.646 54.155 55.803 -0.004 0.000 1.056 97 Q CB 1.597 30.332 28.738 -0.005 0.000 1.391 97 Q HN 0.347 nan 8.270 nan 0.000 0.399 98 P HA 0.009 nan 4.420 nan 0.000 0.268 98 P C -0.473 176.853 177.300 0.044 0.000 1.204 98 P CA 0.100 63.187 63.100 -0.023 0.000 0.768 98 P CB 0.768 32.454 31.700 -0.024 0.000 0.842 99 K N 2.403 122.851 120.400 0.080 0.000 2.259 99 K HA 0.381 4.712 4.320 0.019 0.000 0.249 99 K C 0.043 176.823 176.600 0.301 0.000 0.942 99 K CA -0.901 55.493 56.287 0.179 0.000 0.816 99 K CB 2.125 34.692 32.500 0.111 0.000 1.155 99 K HN 0.345 nan 8.250 nan 0.000 0.428 100 K N 1.488 122.074 120.400 0.309 0.000 2.270 100 K HA 0.052 4.384 4.320 0.019 0.000 0.276 100 K C 1.359 178.106 176.600 0.246 0.000 1.023 100 K CA -0.340 56.118 56.287 0.286 0.000 0.955 100 K CB 0.651 33.270 32.500 0.198 0.000 0.975 100 K HN 0.286 nan 8.250 nan 0.000 0.471 101 L N 3.585 124.890 121.223 0.136 0.000 1.990 101 L HA -0.252 4.100 4.340 0.019 0.000 0.213 101 L C 2.309 179.120 176.870 -0.099 0.000 1.072 101 L CA 2.063 56.760 54.840 -0.237 0.000 0.755 101 L CB -0.571 41.313 42.059 -0.292 0.000 0.889 101 L HN 0.842 nan 8.230 nan 0.000 0.432 102 E N -1.727 118.498 120.200 0.042 0.000 2.130 102 E HA -0.340 4.022 4.350 0.019 0.000 0.196 102 E C 2.243 178.946 176.600 0.172 0.000 0.998 102 E CA 1.812 58.295 56.400 0.138 0.000 0.806 102 E CB -0.477 29.319 29.700 0.160 0.000 0.738 102 E HN 0.779 nan 8.360 nan 0.000 0.459 103 H N -0.655 118.443 119.070 0.046 0.000 2.326 103 H HA -0.068 4.499 4.556 0.019 0.000 0.301 103 H C 2.063 177.419 175.328 0.047 0.000 1.081 103 H CA 1.338 57.417 56.048 0.053 0.000 1.334 103 H CB 0.285 30.086 29.762 0.065 0.000 1.385 103 H HN 0.144 nan 8.280 nan 0.000 0.504 104 V N 1.563 121.479 119.914 0.004 0.000 2.490 104 V HA -0.254 3.877 4.120 0.019 0.000 0.250 104 V C 2.579 178.653 176.094 -0.033 0.000 1.061 104 V CA 1.095 63.352 62.300 -0.071 0.000 1.064 104 V CB -0.367 31.427 31.823 -0.050 0.000 0.670 104 V HN 0.467 nan 8.190 nan 0.000 0.461 105 I N 0.246 120.804 120.570 -0.020 0.000 2.179 105 I HA -0.250 3.931 4.170 0.019 0.000 0.242 105 I C 2.474 178.660 176.117 0.114 0.000 1.088 105 I CA 1.856 63.168 61.300 0.021 0.000 1.357 105 I CB -0.971 37.031 38.000 0.003 0.000 1.051 105 I HN 0.381 nan 8.210 nan 0.000 0.409 106 K N 0.850 121.337 120.400 0.144 0.000 2.057 106 K HA -0.142 4.190 4.320 0.019 0.000 0.207 106 K C 2.093 178.792 176.600 0.166 0.000 1.049 106 K CA 1.293 57.676 56.287 0.161 0.000 0.931 106 K CB 0.148 32.745 32.500 0.162 0.000 0.714 106 K HN 0.094 nan 8.250 nan 0.000 0.440 107 V N 0.906 120.888 119.914 0.115 0.000 2.407 107 V HA -0.117 4.015 4.120 0.019 0.000 0.245 107 V C 2.339 178.464 176.094 0.051 0.000 1.041 107 V CA 1.608 63.949 62.300 0.069 0.000 1.040 107 V CB -0.237 31.581 31.823 -0.008 0.000 0.671 107 V HN 0.470 nan 8.190 nan 0.000 0.455 108 A N -0.077 122.769 122.820 0.044 0.000 1.908 108 A HA -0.340 3.992 4.320 0.019 0.000 0.218 108 A C 2.088 179.708 177.584 0.061 0.000 1.181 108 A CA 2.557 54.611 52.037 0.029 0.000 0.627 108 A CB -0.888 18.124 19.000 0.019 0.000 0.818 108 A HN 0.785 nan 8.150 nan 0.000 0.445 109 H N -1.117 117.985 119.070 0.054 0.000 2.353 109 H HA -0.091 4.477 4.556 0.019 0.000 0.300 109 H C 2.212 177.604 175.328 0.107 0.000 1.090 109 H CA 2.303 58.422 56.048 0.119 0.000 1.327 109 H CB -0.310 29.528 29.762 0.125 0.000 1.383 109 H HN 0.356 nan 8.280 nan 0.000 0.508 110 T N -1.127 113.472 114.554 0.074 0.000 2.867 110 T HA -0.128 4.234 4.350 0.019 0.000 0.268 110 T C 2.180 176.842 174.700 -0.063 0.000 1.057 110 T CA 1.321 63.431 62.100 0.016 0.000 1.136 110 T CB -0.794 68.133 68.868 0.098 0.000 0.874 110 T HN 0.565 nan 8.240 nan 0.000 0.466 111 C N 0.592 119.854 119.300 -0.065 0.000 2.466 111 C HA 0.206 4.677 4.460 0.019 0.000 0.278 111 C C 2.607 177.495 174.990 -0.171 0.000 1.288 111 C CA 0.263 59.228 59.018 -0.088 0.000 1.722 111 C CB -1.122 26.579 27.740 -0.064 0.000 2.017 111 C HN 0.541 nan 8.230 nan 0.000 0.488 112 L N -0.797 120.267 121.223 -0.266 0.000 2.240 112 L HA -0.018 4.334 4.340 0.019 0.000 0.211 112 L C 0.637 177.043 176.870 -0.773 0.000 1.106 112 L CA 1.251 55.785 54.840 -0.510 0.000 0.793 112 L CB -0.387 41.320 42.059 -0.587 0.000 0.927 112 L HN 0.538 nan 8.230 nan 0.000 0.446 113 H N -1.438 117.476 119.070 -0.260 0.000 2.490 113 H HA 0.200 4.768 4.556 0.020 0.000 0.230 113 H C -1.918 173.282 175.328 -0.213 0.000 1.417 113 H CA -1.487 54.403 56.048 -0.263 0.000 1.449 113 H CB 0.730 30.253 29.762 -0.397 0.000 1.649 113 H HN -0.030 nan 8.280 nan 0.000 0.519 114 P HA -0.165 nan 4.420 nan 0.000 0.219 114 P C 1.560 178.871 177.300 0.017 0.000 1.146 114 P CA 1.282 64.371 63.100 -0.020 0.000 0.808 114 P CB 0.633 32.322 31.700 -0.020 0.000 0.779 115 Q N -0.487 119.329 119.800 0.028 0.000 2.178 115 Q HA 0.041 4.393 4.340 0.019 0.000 0.195 115 Q C 0.900 176.937 176.000 0.062 0.000 0.960 115 Q CA 0.814 56.640 55.803 0.039 0.000 0.843 115 Q CB -0.840 27.916 28.738 0.031 0.000 0.927 115 Q HN 0.276 nan 8.270 nan 0.000 0.487 116 E N 1.201 121.446 120.200 0.074 0.000 2.468 116 E HA 0.073 4.434 4.350 0.019 0.000 0.263 116 E C -0.498 176.230 176.600 0.213 0.000 1.192 116 E CA 0.290 56.754 56.400 0.107 0.000 1.016 116 E CB 0.365 30.113 29.700 0.079 0.000 0.980 116 E HN -0.052 nan 8.360 nan 0.000 0.467 117 S N -0.135 115.678 115.700 0.189 0.000 2.568 117 S HA 0.446 4.928 4.470 0.019 0.000 0.293 117 S C -1.229 173.357 174.600 -0.025 0.000 1.089 117 S CA -0.887 57.402 58.200 0.147 0.000 0.945 117 S CB 0.594 63.824 63.200 0.050 0.000 1.077 117 S HN 0.399 nan 8.310 nan 0.000 0.485 118 L N 4.837 125.941 121.223 -0.198 0.000 2.525 118 L HA 0.327 4.678 4.340 0.019 0.000 0.278 118 L C -2.125 174.600 176.870 -0.242 0.000 1.218 118 L CA -0.476 54.094 54.840 -0.450 0.000 0.878 118 L CB -0.351 41.527 42.059 -0.302 0.000 1.127 118 L HN 0.476 nan 8.230 nan 0.000 0.492 119 P HA 0.034 nan 4.420 nan 0.000 0.271 119 P C -1.089 176.120 177.300 -0.151 0.000 1.244 119 P CA -0.375 62.661 63.100 -0.106 0.000 0.793 119 P CB 0.309 31.998 31.700 -0.018 0.000 0.984 120 D N 0.095 120.426 120.400 -0.115 0.000 2.383 120 D HA -0.013 4.638 4.640 0.019 0.000 0.252 120 D C 0.834 176.987 176.300 -0.246 0.000 1.166 120 D CA 0.350 54.257 54.000 -0.155 0.000 0.879 120 D CB 0.625 41.373 40.800 -0.087 0.000 1.164 120 D HN 0.360 nan 8.370 nan 0.000 0.462 121 T N 1.496 115.785 114.554 -0.442 0.000 3.139 121 T HA -0.077 4.285 4.350 0.019 0.000 0.267 121 T C 1.383 175.963 174.700 -0.199 0.000 1.164 121 T CA 0.734 62.408 62.100 -0.711 0.000 1.075 121 T CB 0.012 68.506 68.868 -0.625 0.000 0.904 121 T HN 0.385 nan 8.240 nan 0.000 0.540 122 R N 1.155 121.596 120.500 -0.099 0.000 2.282 122 R HA 0.227 4.579 4.340 0.019 0.000 0.195 122 R C 1.205 177.521 176.300 0.026 0.000 0.909 122 R CA 0.249 56.339 56.100 -0.016 0.000 1.039 122 R CB 0.331 30.612 30.300 -0.032 0.000 1.015 122 R HN 0.519 nan 8.270 nan 0.000 0.513 123 S N 0.779 116.500 115.700 0.035 0.000 2.608 123 S HA 0.082 4.563 4.470 0.019 0.000 0.261 123 S C 0.848 175.488 174.600 0.067 0.000 1.314 123 S CA -0.603 57.623 58.200 0.043 0.000 0.992 123 S CB 0.992 64.210 63.200 0.030 0.000 0.935 123 S HN 0.048 nan 8.310 nan 0.000 0.564 124 E N 0.284 120.507 120.200 0.037 0.000 2.435 124 E HA 0.058 4.420 4.350 0.019 0.000 0.195 124 E C 1.947 178.560 176.600 0.020 0.000 1.029 124 E CA 0.826 57.242 56.400 0.025 0.000 0.865 124 E CB -0.373 29.333 29.700 0.010 0.000 0.833 124 E HN 0.748 nan 8.360 nan 0.000 0.510 125 A N 0.584 123.423 122.820 0.033 0.000 1.903 125 A HA -0.122 4.210 4.320 0.019 0.000 0.213 125 A C 2.031 179.636 177.584 0.035 0.000 1.185 125 A CA 0.725 52.776 52.037 0.023 0.000 0.628 125 A CB -0.568 18.444 19.000 0.019 0.000 0.830 125 A HN 0.300 nan 8.150 nan 0.000 0.446 126 Y N 0.428 120.700 120.300 -0.046 0.000 2.220 126 Y HA -0.023 4.538 4.550 0.019 0.000 0.291 126 Y C 1.855 177.730 175.900 -0.043 0.000 1.129 126 Y CA 1.355 59.424 58.100 -0.053 0.000 1.161 126 Y CB -0.161 38.261 38.460 -0.063 0.000 0.997 126 Y HN 0.158 nan 8.280 nan 0.000 0.522 127 L N 0.358 121.578 121.223 -0.006 0.000 2.131 127 L HA -0.226 4.125 4.340 0.019 0.000 0.210 127 L C 2.405 179.181 176.870 -0.155 0.000 1.092 127 L CA 1.764 56.550 54.840 -0.091 0.000 0.759 127 L CB -0.540 41.533 42.059 0.023 0.000 0.903 127 L HN 0.342 nan 8.230 nan 0.000 0.435 128 Q N 0.880 120.611 119.800 -0.114 0.000 2.016 128 Q HA -0.240 4.112 4.340 0.019 0.000 0.200 128 Q C 2.152 178.065 176.000 -0.145 0.000 0.978 128 Q CA 2.008 57.751 55.803 -0.100 0.000 0.833 128 Q CB -0.224 28.479 28.738 -0.058 0.000 0.895 128 Q HN 0.631 nan 8.270 nan 0.000 0.427 129 Q N -0.918 118.775 119.800 -0.179 0.000 2.364 129 Q HA -0.059 4.293 4.340 0.019 0.000 0.207 129 Q C 1.729 177.582 176.000 -0.245 0.000 0.970 129 Q CA 1.363 57.063 55.803 -0.172 0.000 0.888 129 Q CB -0.155 28.509 28.738 -0.124 0.000 0.951 129 Q HN 0.239 nan 8.270 nan 0.000 0.469 130 V N 1.174 120.865 119.914 -0.372 0.000 2.379 130 V HA -0.209 3.923 4.120 0.019 0.000 0.245 130 V C 2.438 178.400 176.094 -0.220 0.000 1.044 130 V CA 1.655 63.741 62.300 -0.357 0.000 1.036 130 V CB -0.452 31.107 31.823 -0.441 0.000 0.664 130 V HN 0.368 nan 8.190 nan 0.000 0.453 131 Q N -0.259 119.439 119.800 -0.169 0.000 2.119 131 Q HA -0.191 4.161 4.340 0.019 0.000 0.201 131 Q C 2.047 177.999 176.000 -0.081 0.000 0.972 131 Q CA 1.443 57.185 55.803 -0.102 0.000 0.847 131 Q CB -0.472 28.222 28.738 -0.074 0.000 0.903 131 Q HN 0.632 nan 8.270 nan 0.000 0.433 132 D N 0.660 121.007 120.400 -0.088 0.000 2.117 132 D HA -0.139 4.513 4.640 0.019 0.000 0.197 132 D C 2.034 178.298 176.300 -0.060 0.000 0.987 132 D CA 0.561 54.526 54.000 -0.059 0.000 0.829 132 D CB -0.186 40.581 40.800 -0.055 0.000 0.961 132 D HN 0.176 nan 8.370 nan 0.000 0.460 133 L N 0.531 121.692 121.223 -0.104 0.000 2.017 133 L HA -0.156 4.195 4.340 0.019 0.000 0.208 133 L C 2.314 179.130 176.870 -0.090 0.000 1.073 133 L CA 0.905 55.673 54.840 -0.120 0.000 0.745 133 L CB -0.060 41.873 42.059 -0.210 0.000 0.894 133 L HN -0.135 nan 8.230 nan 0.000 0.432 134 V N 0.167 120.025 119.914 -0.093 0.000 2.490 134 V HA -0.312 3.820 4.120 0.019 0.000 0.250 134 V C 2.306 178.402 176.094 0.003 0.000 1.061 134 V CA 1.990 64.274 62.300 -0.027 0.000 1.064 134 V CB -0.318 31.488 31.823 -0.028 0.000 0.670 134 V HN 0.408 nan 8.190 nan 0.000 0.461 135 I N -1.093 119.472 120.570 -0.008 0.000 2.353 135 I HA -0.176 4.005 4.170 0.019 0.000 0.248 135 I C 2.202 178.332 176.117 0.021 0.000 1.119 135 I CA 0.944 62.253 61.300 0.014 0.000 1.417 135 I CB -0.119 37.892 38.000 0.018 0.000 1.078 135 I HN 0.278 nan 8.210 nan 0.000 0.421 136 L N 0.663 121.888 121.223 0.004 0.000 2.109 136 L HA -0.149 4.202 4.340 0.019 0.000 0.207 136 L C 2.402 179.222 176.870 -0.085 0.000 1.086 136 L CA 1.689 56.518 54.840 -0.018 0.000 0.760 136 L CB -0.750 41.289 42.059 -0.033 0.000 0.910 136 L HN 0.236 nan 8.230 nan 0.000 0.437 137 E N -1.337 118.836 120.200 -0.046 0.000 2.058 137 E HA -0.256 4.106 4.350 0.019 0.000 0.194 137 E C 2.229 178.774 176.600 -0.092 0.000 0.997 137 E CA 1.510 57.881 56.400 -0.049 0.000 0.801 137 E CB -0.064 29.686 29.700 0.084 0.000 0.746 137 E HN 0.442 nan 8.360 nan 0.000 0.450 138 S N 0.020 115.698 115.700 -0.037 0.000 2.370 138 S HA -0.138 4.344 4.470 0.019 0.000 0.226 138 S C 1.964 176.525 174.600 -0.066 0.000 1.033 138 S CA 1.220 59.401 58.200 -0.031 0.000 1.011 138 S CB -0.247 62.968 63.200 0.026 0.000 0.852 138 S HN 0.317 nan 8.310 nan 0.000 0.457 139 I N 0.940 121.487 120.570 -0.038 0.000 2.394 139 I HA -0.152 4.030 4.170 0.019 0.000 0.251 139 I C 1.961 178.050 176.117 -0.047 0.000 1.136 139 I CA 0.980 62.266 61.300 -0.024 0.000 1.425 139 I CB -0.318 37.704 38.000 0.036 0.000 1.079 139 I HN 0.317 nan 8.210 nan 0.000 0.425 140 I N 0.398 120.894 120.570 -0.124 0.000 2.202 140 I HA -0.277 3.904 4.170 0.019 0.000 0.242 140 I C 2.407 178.343 176.117 -0.302 0.000 1.091 140 I CA 1.417 62.615 61.300 -0.170 0.000 1.368 140 I CB -0.292 37.478 38.000 -0.383 0.000 1.058 140 I HN 0.170 nan 8.210 nan 0.000 0.410 141 L N 0.004 120.961 121.223 -0.443 0.000 2.083 141 L HA -0.249 4.103 4.340 0.019 0.000 0.209 141 L C 2.585 178.952 176.870 -0.837 0.000 1.083 141 L CA 1.515 55.860 54.840 -0.825 0.000 0.752 141 L CB -0.545 40.830 42.059 -1.139 0.000 0.899 141 L HN 0.274 nan 8.230 nan 0.000 0.433 142 Q N -0.917 118.618 119.800 -0.442 0.000 2.123 142 Q HA -0.134 4.218 4.340 0.019 0.000 0.199 142 Q C 2.190 178.141 176.000 -0.081 0.000 0.966 142 Q CA 1.842 57.552 55.803 -0.154 0.000 0.845 142 Q CB -0.006 28.725 28.738 -0.011 0.000 0.907 142 Q HN 0.452 nan 8.270 nan 0.000 0.439 143 T N 0.848 115.336 114.554 -0.111 0.000 2.867 143 T HA -0.059 4.303 4.350 0.019 0.000 0.268 143 T C 1.503 176.241 174.700 0.064 0.000 1.057 143 T CA 0.830 62.883 62.100 -0.079 0.000 1.136 143 T CB -0.017 68.714 68.868 -0.228 0.000 0.874 143 T HN 0.201 nan 8.240 nan 0.000 0.466 144 L N 0.411 121.608 121.223 -0.042 0.000 2.591 144 L HA 0.293 4.645 4.340 0.019 0.000 0.228 144 L C 1.792 178.774 176.870 0.187 0.000 1.133 144 L CA 0.142 54.992 54.840 0.017 0.000 0.880 144 L CB -0.583 41.276 42.059 -0.334 0.000 1.033 144 L HN 0.425 nan 8.230 nan 0.000 0.450 145 G N -0.048 108.818 108.800 0.110 0.000 2.249 145 G HA2 -0.349 3.622 3.960 0.019 0.000 0.273 145 G HA3 -0.349 3.622 3.960 0.019 0.000 0.273 145 G C 0.391 175.455 174.900 0.274 0.000 1.036 145 G CA 0.212 45.438 45.100 0.209 0.000 0.824 145 G HN 0.355 nan 8.290 nan 0.000 0.504 146 F N -1.751 118.203 119.950 0.007 0.000 2.935 146 F HA -0.201 4.337 4.527 0.019 0.000 0.317 146 F C 1.085 176.876 175.800 -0.015 0.000 0.699 146 F CA 1.647 59.632 58.000 -0.025 0.000 1.127 146 F CB -1.271 37.723 39.000 -0.011 0.000 1.491 146 F HN 0.583 nan 8.300 nan 0.000 0.337 147 E N 1.524 121.788 120.200 0.106 0.000 1.858 147 E HA 0.291 4.653 4.350 0.019 0.000 0.267 147 E C 0.753 177.349 176.600 -0.007 0.000 1.215 147 E CA -0.075 56.381 56.400 0.094 0.000 0.952 147 E CB -0.003 29.809 29.700 0.188 0.000 1.058 147 E HN 0.539 nan 8.360 nan 0.000 0.407 148 L N 2.762 124.005 121.223 0.032 0.000 2.638 148 L HA 0.157 4.509 4.340 0.019 0.000 0.232 148 L C 0.496 177.466 176.870 0.167 0.000 1.099 148 L CA -0.107 54.778 54.840 0.075 0.000 0.883 148 L CB 0.511 42.595 42.059 0.042 0.000 1.136 148 L HN 0.288 nan 8.230 nan 0.000 0.492 149 T N 3.521 118.134 114.554 0.097 0.000 2.738 149 T HA 0.330 4.691 4.350 0.019 0.000 0.294 149 T C 0.083 174.801 174.700 0.031 0.000 0.914 149 T CA 0.171 62.311 62.100 0.066 0.000 1.052 149 T CB 0.742 69.646 68.868 0.060 0.000 0.897 149 T HN -0.086 nan 8.240 nan 0.000 0.522 150 I N 3.155 123.706 120.570 -0.032 0.000 2.404 150 I HA 0.345 4.527 4.170 0.019 0.000 0.293 150 I C 0.146 176.111 176.117 -0.254 0.000 0.992 150 I CA -0.942 60.261 61.300 -0.161 0.000 1.149 150 I CB 1.757 39.590 38.000 -0.277 0.000 1.315 150 I HN 0.508 nan 8.210 nan 0.000 0.446 151 D N 5.440 125.730 120.400 -0.183 0.000 2.232 151 D HA 0.274 4.925 4.640 0.019 0.000 0.242 151 D C -0.423 175.776 176.300 -0.168 0.000 1.093 151 D CA 0.010 53.956 54.000 -0.090 0.000 0.845 151 D CB 0.736 41.589 40.800 0.088 0.000 1.124 151 D HN 0.290 nan 8.370 nan 0.000 0.467 152 H N 3.631 122.802 119.070 0.169 0.000 2.499 152 H HA 0.234 4.802 4.556 0.020 0.000 0.340 152 H C -1.584 173.927 175.328 0.305 0.000 1.148 152 H CA -1.955 54.215 56.048 0.204 0.000 1.215 152 H CB 1.557 31.403 29.762 0.139 0.000 1.529 152 H HN 0.290 nan 8.280 nan 0.000 0.510 153 P HA -0.166 nan 4.420 nan 0.000 0.218 153 P C 0.825 178.279 177.300 0.257 0.000 1.146 153 P CA 1.428 64.679 63.100 0.252 0.000 0.813 153 P CB 0.268 32.025 31.700 0.095 0.000 0.778 154 H N -1.343 117.807 119.070 0.135 0.000 2.319 154 H HA -0.100 4.467 4.556 0.017 0.000 0.299 154 H C 1.977 177.382 175.328 0.128 0.000 1.092 154 H CA 1.986 58.066 56.048 0.054 0.000 1.302 154 H CB -1.650 28.047 29.762 -0.109 0.000 1.373 154 H HN 0.037 nan 8.280 nan 0.000 0.497 155 T N 0.572 115.286 114.554 0.266 0.000 2.649 155 T HA -0.243 4.119 4.350 0.019 0.000 0.268 155 T C 1.564 176.257 174.700 -0.011 0.000 1.036 155 T CA 1.993 64.136 62.100 0.071 0.000 1.157 155 T CB -0.354 68.466 68.868 -0.079 0.000 0.861 155 T HN 0.636 nan 8.240 nan 0.000 0.445 156 H N -0.478 118.676 119.070 0.139 0.000 2.512 156 H HA 0.167 4.734 4.556 0.019 0.000 0.279 156 H C 2.406 177.813 175.328 0.133 0.000 0.999 156 H CA 0.606 56.732 56.048 0.130 0.000 1.283 156 H CB -0.140 29.699 29.762 0.128 0.000 1.421 156 H HN 0.237 nan 8.280 nan 0.000 0.554 157 V N 0.809 120.858 119.914 0.225 0.000 2.283 157 V HA -0.182 3.950 4.120 0.019 0.000 0.243 157 V C 2.648 178.821 176.094 0.132 0.000 1.039 157 V CA 1.094 63.488 62.300 0.156 0.000 1.016 157 V CB -0.435 31.441 31.823 0.090 0.000 0.650 157 V HN 0.165 nan 8.190 nan 0.000 0.449 158 V N -0.324 119.676 119.914 0.144 0.000 2.688 158 V HA -0.274 3.857 4.120 0.019 0.000 0.256 158 V C 2.349 178.495 176.094 0.087 0.000 1.084 158 V CA 1.832 64.203 62.300 0.119 0.000 1.103 158 V CB -0.729 31.182 31.823 0.146 0.000 0.688 158 V HN 0.520 nan 8.190 nan 0.000 0.480 159 K N -0.539 119.917 120.400 0.093 0.000 1.967 159 K HA -0.199 4.133 4.320 0.019 0.000 0.212 159 K C 2.382 179.044 176.600 0.103 0.000 1.044 159 K CA 1.825 58.163 56.287 0.085 0.000 0.942 159 K CB -0.673 31.880 32.500 0.088 0.000 0.726 159 K HN 0.566 nan 8.250 nan 0.000 0.440 160 C N 1.573 120.961 119.300 0.147 0.000 2.398 160 C HA -0.172 4.299 4.460 0.019 0.000 0.276 160 C C 2.891 177.932 174.990 0.085 0.000 1.222 160 C CA 2.297 61.416 59.018 0.168 0.000 1.746 160 C CB -1.426 26.474 27.740 0.266 0.000 2.039 160 C HN 0.718 nan 8.230 nan 0.000 0.470 161 T N -1.411 113.163 114.554 0.033 0.000 2.897 161 T HA -0.238 4.123 4.350 0.019 0.000 0.271 161 T C 1.736 176.422 174.700 -0.022 0.000 1.084 161 T CA 2.001 64.073 62.100 -0.046 0.000 1.123 161 T CB -0.594 68.236 68.868 -0.062 0.000 0.865 161 T HN 0.823 nan 8.240 nan 0.000 0.496 162 Q N 0.555 120.367 119.800 0.020 0.000 2.089 162 Q HA 0.236 4.588 4.340 0.019 0.000 0.195 162 Q C 1.967 177.993 176.000 0.043 0.000 0.963 162 Q CA 0.763 56.583 55.803 0.027 0.000 0.834 162 Q CB -0.152 28.605 28.738 0.031 0.000 0.906 162 Q HN 0.540 nan 8.270 nan 0.000 0.452 163 L N 1.338 122.597 121.223 0.059 0.000 2.713 163 L HA 0.012 4.363 4.340 0.019 0.000 0.245 163 L C 1.046 177.977 176.870 0.100 0.000 1.169 163 L CA 0.039 54.921 54.840 0.070 0.000 0.962 163 L CB -0.139 41.962 42.059 0.070 0.000 1.161 163 L HN 0.103 nan 8.230 nan 0.000 0.427 164 V N -5.169 114.797 119.914 0.088 0.000 3.415 164 V HA 0.284 4.416 4.120 0.019 0.000 0.315 164 V C 0.848 177.018 176.094 0.126 0.000 1.516 164 V CA -0.731 61.637 62.300 0.113 0.000 1.122 164 V CB -0.180 31.702 31.823 0.097 0.000 0.988 164 V HN 0.369 nan 8.190 nan 0.000 0.474 165 R N 1.354 121.909 120.500 0.091 0.000 3.038 165 R HA -0.168 4.184 4.340 0.019 0.000 0.242 165 R C 0.667 177.059 176.300 0.153 0.000 0.866 165 R CA 0.681 56.843 56.100 0.104 0.000 0.601 165 R CB -1.370 29.000 30.300 0.116 0.000 1.107 165 R HN 1.089 nan 8.270 nan 0.000 0.492 166 A N 1.183 123.987 122.820 -0.027 0.000 2.445 166 A HA 0.368 4.699 4.320 0.019 0.000 0.242 166 A C 0.794 178.263 177.584 -0.193 0.000 1.075 166 A CA 0.188 52.016 52.037 -0.349 0.000 0.777 166 A CB 0.425 19.102 19.000 -0.538 0.000 1.013 166 A HN 0.625 nan 8.150 nan 0.000 0.493 167 S N 1.942 117.495 115.700 -0.244 0.000 2.569 167 S HA 0.062 4.543 4.470 0.019 0.000 0.274 167 S C 0.949 175.504 174.600 -0.075 0.000 1.353 167 S CA 0.262 58.474 58.200 0.020 0.000 1.023 167 S CB 0.464 63.782 63.200 0.196 0.000 0.876 167 S HN 0.676 nan 8.310 nan 0.000 0.540 168 K N 0.830 121.222 120.400 -0.014 0.000 2.074 168 K HA -0.214 4.118 4.320 0.019 0.000 0.209 168 K C 1.759 178.332 176.600 -0.045 0.000 1.048 168 K CA 2.011 58.281 56.287 -0.028 0.000 0.926 168 K CB -0.536 31.960 32.500 -0.007 0.000 0.713 168 K HN 0.819 nan 8.250 nan 0.000 0.444 169 D N 0.984 121.366 120.400 -0.030 0.000 2.116 169 D HA -0.196 4.455 4.640 0.019 0.000 0.193 169 D C 1.831 178.085 176.300 -0.076 0.000 0.998 169 D CA 0.910 54.892 54.000 -0.029 0.000 0.836 169 D CB -0.017 40.785 40.800 0.003 0.000 0.951 169 D HN -0.005 nan 8.370 nan 0.000 0.449 170 L N 0.087 121.201 121.223 -0.181 0.000 2.083 170 L HA 0.046 4.397 4.340 0.019 0.000 0.209 170 L C 2.117 178.862 176.870 -0.208 0.000 1.083 170 L CA 1.886 56.552 54.840 -0.290 0.000 0.752 170 L CB -0.862 40.762 42.059 -0.725 0.000 0.899 170 L HN 0.121 nan 8.230 nan 0.000 0.433 171 A N -1.308 121.411 122.820 -0.170 0.000 1.873 171 A HA -0.229 4.102 4.320 0.019 0.000 0.215 171 A C 2.186 179.772 177.584 0.003 0.000 1.186 171 A CA 1.640 53.628 52.037 -0.082 0.000 0.616 171 A CB -0.532 18.430 19.000 -0.064 0.000 0.823 171 A HN 0.597 nan 8.150 nan 0.000 0.442 172 Q N -0.836 118.960 119.800 -0.005 0.000 2.030 172 Q HA -0.161 4.191 4.340 0.019 0.000 0.204 172 Q C 2.215 178.284 176.000 0.114 0.000 0.986 172 Q CA 2.088 57.916 55.803 0.041 0.000 0.843 172 Q CB -0.556 28.185 28.738 0.004 0.000 0.904 172 Q HN 0.670 nan 8.270 nan 0.000 0.420 173 T N 0.686 115.264 114.554 0.041 0.000 2.737 173 T HA -0.142 4.219 4.350 0.019 0.000 0.269 173 T C 2.086 176.856 174.700 0.117 0.000 1.040 173 T CA 1.457 63.579 62.100 0.038 0.000 1.142 173 T CB -0.159 68.694 68.868 -0.025 0.000 0.861 173 T HN 0.195 nan 8.240 nan 0.000 0.456 174 S N 0.147 115.890 115.700 0.070 0.000 2.355 174 S HA -0.061 4.421 4.470 0.019 0.000 0.222 174 S C 1.668 176.322 174.600 0.091 0.000 1.031 174 S CA 0.800 59.034 58.200 0.057 0.000 0.993 174 S CB -0.546 62.657 63.200 0.004 0.000 0.859 174 S HN 0.578 nan 8.310 nan 0.000 0.453 175 Y N 1.370 121.683 120.300 0.022 0.000 2.102 175 Y HA -0.290 4.277 4.550 0.028 0.000 0.280 175 Y C 2.069 178.005 175.900 0.060 0.000 1.178 175 Y CA 1.909 60.036 58.100 0.044 0.000 1.146 175 Y CB -0.509 38.022 38.460 0.119 0.000 0.968 175 Y HN 0.275 nan 8.280 nan 0.000 0.504 176 F N 0.018 120.057 119.950 0.149 0.000 2.046 176 F HA -0.374 4.165 4.527 0.021 0.000 0.297 176 F C 2.205 177.972 175.800 -0.054 0.000 1.123 176 F CA 2.153 60.183 58.000 0.050 0.000 1.199 176 F CB -0.490 38.513 39.000 0.006 0.000 0.972 176 F HN -0.001 nan 8.300 nan 0.000 0.474 177 M N 0.757 120.430 119.600 0.122 0.000 2.106 177 M HA -0.240 4.251 4.480 0.019 0.000 0.259 177 M C 2.510 178.721 176.300 -0.148 0.000 1.068 177 M CA 1.793 57.075 55.300 -0.030 0.000 1.100 177 M CB -2.200 30.429 32.600 0.048 0.000 1.351 177 M HN 0.406 nan 8.290 nan 0.000 0.404 178 A N 0.158 122.851 122.820 -0.212 0.000 1.851 178 A HA -0.179 4.152 4.320 0.019 0.000 0.216 178 A C 2.374 179.802 177.584 -0.259 0.000 1.195 178 A CA 2.645 54.451 52.037 -0.384 0.000 0.622 178 A CB -1.322 17.076 19.000 -1.005 0.000 0.831 178 A HN 0.493 nan 8.150 nan 0.000 0.444 179 T N 0.489 114.927 114.554 -0.194 0.000 2.684 179 T HA -0.145 4.216 4.350 0.019 0.000 0.267 179 T C 1.824 176.470 174.700 -0.091 0.000 1.036 179 T CA 1.459 63.548 62.100 -0.018 0.000 1.148 179 T CB -0.466 68.368 68.868 -0.056 0.000 0.863 179 T HN 0.514 nan 8.240 nan 0.000 0.436 180 N N 1.038 119.543 118.700 -0.325 0.000 2.381 180 N HA -0.080 4.671 4.740 0.019 0.000 0.182 180 N C 2.184 177.594 175.510 -0.167 0.000 1.025 180 N CA 1.261 54.100 53.050 -0.352 0.000 0.888 180 N CB -0.144 37.980 38.487 -0.605 0.000 0.965 180 N HN 0.517 nan 8.380 nan 0.000 0.438 181 S N 0.766 116.388 115.700 -0.130 0.000 2.402 181 S HA -0.023 4.459 4.470 0.019 0.000 0.229 181 S C 2.084 176.647 174.600 -0.063 0.000 1.021 181 S CA 0.469 58.589 58.200 -0.133 0.000 0.974 181 S CB -0.425 62.758 63.200 -0.029 0.000 0.800 181 S HN 0.208 nan 8.310 nan 0.000 0.484 182 L N 0.243 121.498 121.223 0.053 0.000 2.109 182 L HA -0.012 4.339 4.340 0.019 0.000 0.207 182 L C 2.746 179.706 176.870 0.151 0.000 1.086 182 L CA 1.524 56.437 54.840 0.121 0.000 0.760 182 L CB -0.578 41.553 42.059 0.120 0.000 0.910 182 L HN 0.341 nan 8.230 nan 0.000 0.437 183 H N -0.595 118.462 119.070 -0.021 0.000 2.333 183 H HA -0.046 4.522 4.556 0.020 0.000 0.302 183 H C 2.065 177.379 175.328 -0.022 0.000 1.075 183 H CA 1.382 57.414 56.048 -0.027 0.000 1.348 183 H CB 0.019 29.730 29.762 -0.085 0.000 1.393 183 H HN 0.162 nan 8.280 nan 0.000 0.509 184 L N -0.349 120.901 121.223 0.046 0.000 2.408 184 L HA 0.145 4.497 4.340 0.019 0.000 0.215 184 L C 0.866 177.666 176.870 -0.117 0.000 1.081 184 L CA 0.520 55.333 54.840 -0.046 0.000 0.840 184 L CB 0.083 42.080 42.059 -0.102 0.000 1.002 184 L HN 0.280 nan 8.230 nan 0.000 0.468 185 T N -4.220 110.206 114.554 -0.213 0.000 2.927 185 T HA 0.305 4.667 4.350 0.019 0.000 0.286 185 T C 0.603 175.163 174.700 -0.235 0.000 1.040 185 T CA -0.091 61.795 62.100 -0.356 0.000 1.010 185 T CB 1.708 69.960 68.868 -1.027 0.000 1.177 185 T HN 0.051 nan 8.240 nan 0.000 0.546 186 T N -1.007 113.450 114.554 -0.162 0.000 3.243 186 T HA 0.272 4.634 4.350 0.019 0.000 0.264 186 T C 0.740 175.488 174.700 0.081 0.000 1.000 186 T CA -0.572 61.429 62.100 -0.164 0.000 0.901 186 T CB -0.757 68.075 68.868 -0.060 0.000 1.083 186 T HN 0.396 nan 8.240 nan 0.000 0.559 187 F N 3.020 122.988 119.950 0.030 0.000 2.154 187 F HA -0.088 4.450 4.527 0.019 0.000 0.301 187 F C 2.742 178.636 175.800 0.157 0.000 1.087 187 F CA 0.793 58.920 58.000 0.211 0.000 1.274 187 F CB -1.222 37.923 39.000 0.242 0.000 1.009 187 F HN 0.497 nan 8.300 nan 0.000 0.485 188 S N -0.304 115.526 115.700 0.217 0.000 2.507 188 S HA -0.086 4.395 4.470 0.019 0.000 0.235 188 S C 1.717 176.356 174.600 0.064 0.000 0.988 188 S CA 0.668 58.960 58.200 0.154 0.000 0.944 188 S CB -0.745 62.505 63.200 0.083 0.000 0.762 188 S HN 0.448 nan 8.310 nan 0.000 0.526 189 L N -0.125 121.121 121.223 0.038 0.000 2.585 189 L HA 0.246 4.598 4.340 0.019 0.000 0.226 189 L C 2.347 179.339 176.870 0.205 0.000 1.113 189 L CA 0.298 55.189 54.840 0.085 0.000 0.876 189 L CB -0.119 41.960 42.059 0.034 0.000 1.072 189 L HN 0.386 nan 8.230 nan 0.000 0.468 190 Q N -1.655 118.227 119.800 0.136 0.000 2.404 190 Q HA 0.184 4.536 4.340 0.019 0.000 0.262 190 Q C -0.657 175.111 176.000 -0.387 0.000 0.846 190 Q CA 0.210 55.898 55.803 -0.191 0.000 0.978 190 Q CB 0.995 29.338 28.738 -0.658 0.000 1.156 190 Q HN 0.246 nan 8.270 nan 0.000 0.548 191 Y N 1.017 121.482 120.300 0.276 0.000 2.477 191 Y HA 0.282 4.844 4.550 0.020 0.000 0.347 191 Y C 0.347 176.313 175.900 0.110 0.000 0.981 191 Y CA -1.405 56.733 58.100 0.063 0.000 1.033 191 Y CB 1.396 39.802 38.460 -0.089 0.000 1.245 191 Y HN -0.089 nan 8.280 nan 0.000 0.455 192 T N -0.559 113.999 114.554 0.006 0.000 2.855 192 T HA 0.057 4.419 4.350 0.019 0.000 0.322 192 T C -2.044 172.688 174.700 0.053 0.000 1.088 192 T CA -1.093 60.985 62.100 -0.037 0.000 1.104 192 T CB 0.853 69.623 68.868 -0.164 0.000 0.996 192 T HN 0.376 nan 8.240 nan 0.000 0.549 193 P HA 0.000 nan 4.420 nan 0.000 0.215 193 P C -1.484 175.724 177.300 -0.155 0.000 1.153 193 P CA 1.077 64.177 63.100 -0.000 0.000 0.853 193 P CB -1.067 30.645 31.700 0.019 0.000 0.788 194 P HA -0.097 nan 4.420 nan 0.000 0.217 194 P C 1.557 178.808 177.300 -0.082 0.000 1.150 194 P CA 1.049 63.962 63.100 -0.311 0.000 0.832 194 P CB -0.444 31.073 31.700 -0.304 0.000 0.787 195 V N -0.343 119.520 119.914 -0.084 0.000 2.295 195 V HA -0.195 3.937 4.120 0.019 0.000 0.246 195 V C 2.500 178.542 176.094 -0.088 0.000 1.049 195 V CA 1.676 63.918 62.300 -0.097 0.000 1.024 195 V CB -1.338 30.417 31.823 -0.113 0.000 0.648 195 V HN -0.045 nan 8.190 nan 0.000 0.447 196 V N 0.442 120.341 119.914 -0.025 0.000 2.380 196 V HA -0.325 3.806 4.120 0.019 0.000 0.251 196 V C 2.721 178.848 176.094 0.056 0.000 1.063 196 V CA 2.165 64.484 62.300 0.032 0.000 1.055 196 V CB -1.134 30.783 31.823 0.156 0.000 0.657 196 V HN 0.580 nan 8.190 nan 0.000 0.455 197 A N -1.200 121.659 122.820 0.064 0.000 1.902 197 A HA -0.267 4.064 4.320 0.019 0.000 0.217 197 A C 2.366 180.060 177.584 0.183 0.000 1.181 197 A CA 2.244 54.348 52.037 0.111 0.000 0.623 197 A CB -1.084 18.012 19.000 0.161 0.000 0.818 197 A HN 0.604 nan 8.150 nan 0.000 0.443 198 C N -1.244 118.169 119.300 0.188 0.000 2.432 198 C HA -0.062 4.409 4.460 0.019 0.000 0.277 198 C C 2.731 177.896 174.990 0.292 0.000 1.249 198 C CA 0.975 60.188 59.018 0.325 0.000 1.725 198 C CB -1.315 26.446 27.740 0.035 0.000 2.028 198 C HN 0.468 nan 8.230 nan 0.000 0.477 199 V N 0.317 120.276 119.914 0.075 0.000 2.282 199 V HA -0.332 3.800 4.120 0.019 0.000 0.249 199 V C 2.517 178.715 176.094 0.174 0.000 1.057 199 V CA 2.454 64.798 62.300 0.073 0.000 1.032 199 V CB -1.077 30.718 31.823 -0.047 0.000 0.645 199 V HN 0.688 nan 8.190 nan 0.000 0.447 200 C N -0.376 119.009 119.300 0.141 0.000 2.413 200 C HA -0.138 4.334 4.460 0.019 0.000 0.276 200 C C 2.600 177.655 174.990 0.107 0.000 1.236 200 C CA 1.093 60.175 59.018 0.106 0.000 1.735 200 C CB -0.989 26.775 27.740 0.040 0.000 2.031 200 C HN 0.534 nan 8.230 nan 0.000 0.474 201 I N -0.496 120.156 120.570 0.136 0.000 2.252 201 I HA -0.184 3.998 4.170 0.019 0.000 0.245 201 I C 2.546 178.698 176.117 0.058 0.000 1.102 201 I CA 1.580 62.888 61.300 0.014 0.000 1.385 201 I CB -0.540 37.391 38.000 -0.116 0.000 1.064 201 I HN 0.420 nan 8.210 nan 0.000 0.414 202 H N 0.830 120.034 119.070 0.223 0.000 2.267 202 H HA -0.241 4.327 4.556 0.020 0.000 0.297 202 H C 1.950 177.386 175.328 0.179 0.000 1.080 202 H CA 2.081 58.312 56.048 0.305 0.000 1.278 202 H CB -0.252 29.718 29.762 0.347 0.000 1.365 202 H HN 0.148 nan 8.280 nan 0.000 0.489 203 L N 0.359 121.679 121.223 0.162 0.000 2.042 203 L HA -0.099 4.252 4.340 0.019 0.000 0.210 203 L C 2.465 179.400 176.870 0.108 0.000 1.076 203 L CA 2.037 56.942 54.840 0.109 0.000 0.749 203 L CB -1.275 40.861 42.059 0.128 0.000 0.893 203 L HN 0.399 nan 8.230 nan 0.000 0.432 204 A N -1.335 121.528 122.820 0.072 0.000 1.908 204 A HA -0.266 4.066 4.320 0.019 0.000 0.218 204 A C 2.404 180.030 177.584 0.069 0.000 1.181 204 A CA 1.990 54.062 52.037 0.057 0.000 0.627 204 A CB -1.505 17.486 19.000 -0.014 0.000 0.818 204 A HN 0.640 nan 8.150 nan 0.000 0.445 205 C N -0.700 118.596 119.300 -0.006 0.000 2.436 205 C HA -0.074 4.398 4.460 0.019 0.000 0.277 205 C C 2.708 177.757 174.990 0.099 0.000 1.241 205 C CA 1.254 60.285 59.018 0.021 0.000 1.721 205 C CB -1.059 26.674 27.740 -0.012 0.000 2.043 205 C HN 0.624 nan 8.230 nan 0.000 0.472 206 K N -0.375 120.051 120.400 0.043 0.000 2.113 206 K HA -0.231 4.101 4.320 0.019 0.000 0.208 206 K C 2.094 178.785 176.600 0.152 0.000 1.047 206 K CA 1.750 58.076 56.287 0.066 0.000 0.928 206 K CB -0.319 32.196 32.500 0.024 0.000 0.716 206 K HN 0.740 nan 8.250 nan 0.000 0.446 207 W N 1.281 122.590 121.300 0.015 0.000 2.436 207 W HA -0.014 4.655 4.660 0.014 0.000 0.284 207 W C 0.703 177.238 176.519 0.026 0.000 1.225 207 W CA 1.056 58.420 57.345 0.032 0.000 1.271 207 W CB 0.151 29.633 29.460 0.036 0.000 1.114 207 W HN -0.080 nan 8.180 nan 0.000 0.559 208 S N 0.968 116.779 115.700 0.184 0.000 2.597 208 S HA -0.053 4.429 4.470 0.019 0.000 0.224 208 S C 0.213 174.870 174.600 0.095 0.000 0.955 208 S CA 0.023 58.288 58.200 0.109 0.000 0.933 208 S CB -0.571 62.733 63.200 0.174 0.000 0.788 208 S HN 0.326 nan 8.310 nan 0.000 0.488 209 N N 1.671 120.411 118.700 0.066 0.000 2.699 209 N HA -0.173 4.579 4.740 0.019 0.000 0.256 209 N C -1.012 174.577 175.510 0.131 0.000 0.993 209 N CA 0.477 53.562 53.050 0.058 0.000 0.759 209 N CB -0.777 37.697 38.487 -0.021 0.000 0.906 209 N HN 0.635 nan 8.380 nan 0.000 0.541 210 W N 1.266 122.551 121.300 -0.025 0.000 2.587 210 W HA 0.484 5.152 4.660 0.014 0.000 0.324 210 W C -0.809 175.703 176.519 -0.011 0.000 1.040 210 W CA -0.674 56.656 57.345 -0.024 0.000 1.222 210 W CB 0.889 30.330 29.460 -0.032 0.000 1.381 210 W HN 0.171 nan 8.180 nan 0.000 0.483 211 E N 5.528 125.791 120.200 0.106 0.000 2.145 211 E HA 0.345 4.706 4.350 0.019 0.000 0.270 211 E C -0.336 176.384 176.600 0.200 0.000 0.906 211 E CA -0.610 55.890 56.400 0.168 0.000 0.761 211 E CB 2.299 32.036 29.700 0.061 0.000 1.116 211 E HN 0.301 nan 8.360 nan 0.000 0.408 212 I N 5.024 125.786 120.570 0.320 0.000 2.371 212 I HA 0.189 4.371 4.170 0.019 0.000 0.290 212 I C -1.933 174.331 176.117 0.244 0.000 1.028 212 I CA -1.909 59.560 61.300 0.282 0.000 1.345 212 I CB 0.702 38.776 38.000 0.122 0.000 1.407 212 I HN 0.289 nan 8.210 nan 0.000 0.501 213 P HA 0.160 nan 4.420 nan 0.000 0.285 213 P C -0.786 176.587 177.300 0.122 0.000 1.259 213 P CA -0.449 62.722 63.100 0.120 0.000 0.794 213 P CB 0.685 32.428 31.700 0.072 0.000 0.940 214 V N 2.246 122.201 119.914 0.069 0.000 2.452 214 V HA 0.013 4.145 4.120 0.019 0.000 0.286 214 V C 1.181 177.275 176.094 -0.001 0.000 0.995 214 V CA -0.295 61.996 62.300 -0.016 0.000 1.116 214 V CB -1.182 30.583 31.823 -0.097 0.000 0.954 214 V HN 0.818 nan 8.190 nan 0.000 0.473 215 S N 3.651 119.371 115.700 0.032 0.000 2.550 215 S HA -0.075 4.406 4.470 0.019 0.000 0.285 215 S C 1.678 176.306 174.600 0.046 0.000 1.326 215 S CA 0.254 58.515 58.200 0.103 0.000 1.037 215 S CB 0.510 63.878 63.200 0.280 0.000 0.838 215 S HN 1.111 nan 8.310 nan 0.000 0.519 216 T N -0.152 114.436 114.554 0.057 0.000 2.721 216 T HA -0.238 4.124 4.350 0.019 0.000 0.268 216 T C 0.933 175.641 174.700 0.014 0.000 1.038 216 T CA 1.950 64.067 62.100 0.028 0.000 1.145 216 T CB -1.050 67.835 68.868 0.028 0.000 0.858 216 T HN 0.733 nan 8.240 nan 0.000 0.459 217 D N 1.541 121.961 120.400 0.033 0.000 2.144 217 D HA 0.217 4.869 4.640 0.019 0.000 0.199 217 D C 1.894 178.171 176.300 -0.039 0.000 0.984 217 D CA 1.653 55.662 54.000 0.014 0.000 0.834 217 D CB -0.664 40.171 40.800 0.058 0.000 0.955 217 D HN 0.699 nan 8.370 nan 0.000 0.465 218 G N -0.787 107.963 108.800 -0.084 0.000 2.260 218 G HA2 -0.203 3.768 3.960 0.019 0.000 0.179 218 G HA3 -0.203 3.768 3.960 0.019 0.000 0.179 218 G C 0.207 174.918 174.900 -0.314 0.000 1.002 218 G CA -0.431 44.571 45.100 -0.163 0.000 0.677 218 G HN 0.248 nan 8.290 nan 0.000 0.486 219 K N 1.305 121.517 120.400 -0.314 0.000 2.237 219 K HA 0.404 4.736 4.320 0.019 0.000 0.270 219 K C 0.158 176.354 176.600 -0.673 0.000 1.015 219 K CA -0.574 55.404 56.287 -0.515 0.000 0.949 219 K CB 0.381 32.553 32.500 -0.546 0.000 0.976 219 K HN 0.375 nan 8.250 nan 0.000 0.472 220 H N 2.510 121.133 119.070 -0.745 0.000 2.615 220 H HA -0.064 4.503 4.556 0.019 0.000 0.363 220 H C 1.265 176.006 175.328 -0.979 0.000 1.148 220 H CA -0.068 55.377 56.048 -1.005 0.000 1.401 220 H CB 0.497 29.065 29.762 -1.991 0.000 1.461 220 H HN 0.874 nan 8.280 nan 0.000 0.588 221 W N 2.549 123.611 121.300 -0.396 0.000 2.308 221 W HA -0.255 4.419 4.660 0.024 0.000 0.301 221 W C 1.433 177.916 176.519 -0.060 0.000 1.220 221 W CA 1.263 58.543 57.345 -0.108 0.000 1.240 221 W CB -1.397 28.131 29.460 0.113 0.000 1.142 221 W HN 0.750 nan 8.180 nan 0.000 0.521 222 W N 1.829 122.623 121.300 -0.842 0.000 2.402 222 W HA 0.048 4.718 4.660 0.018 0.000 0.286 222 W C 1.750 178.068 176.519 -0.335 0.000 1.221 222 W CA 1.492 58.374 57.345 -0.772 0.000 1.257 222 W CB -1.444 27.295 29.460 -1.202 0.000 1.120 222 W HN -0.066 nan 8.180 nan 0.000 0.551 223 E N 0.100 120.032 120.200 -0.447 0.000 2.333 223 E HA -0.197 4.164 4.350 0.019 0.000 0.198 223 E C 0.807 177.348 176.600 -0.098 0.000 1.007 223 E CA 0.922 57.179 56.400 -0.238 0.000 0.845 223 E CB -0.487 28.973 29.700 -0.399 0.000 0.766 223 E HN 0.399 nan 8.360 nan 0.000 0.507 224 Y N -0.499 119.810 120.300 0.016 0.000 2.470 224 Y HA 0.058 4.619 4.550 0.019 0.000 0.302 224 Y C 1.378 177.350 175.900 0.120 0.000 1.194 224 Y CA -0.173 57.969 58.100 0.070 0.000 1.271 224 Y CB 0.297 38.811 38.460 0.090 0.000 1.092 224 Y HN -0.117 nan 8.280 nan 0.000 0.513 225 V N -1.981 118.076 119.914 0.238 0.000 3.245 225 V HA 0.171 4.302 4.120 0.019 0.000 0.246 225 V C -0.177 176.000 176.094 0.139 0.000 1.487 225 V CA 0.242 62.675 62.300 0.222 0.000 1.154 225 V CB 1.388 33.376 31.823 0.274 0.000 0.971 225 V HN 0.125 nan 8.190 nan 0.000 0.443 226 D N -0.527 119.933 120.400 0.100 0.000 2.726 226 D HA 0.369 5.021 4.640 0.019 0.000 0.203 226 D C 0.480 176.806 176.300 0.043 0.000 1.297 226 D CA 0.526 54.554 54.000 0.048 0.000 0.863 226 D CB 2.453 43.251 40.800 -0.003 0.000 1.669 226 D HN 0.043 nan 8.370 nan 0.000 0.561 227 A N 2.340 125.179 122.820 0.032 0.000 2.067 227 A HA -0.102 4.229 4.320 0.019 0.000 0.219 227 A C 1.881 179.471 177.584 0.009 0.000 1.158 227 A CA 2.154 54.207 52.037 0.026 0.000 0.661 227 A CB -0.366 18.647 19.000 0.021 0.000 0.801 227 A HN 0.622 nan 8.150 nan 0.000 0.452 228 T N -2.928 111.616 114.554 -0.017 0.000 3.043 228 T HA 0.133 4.494 4.350 0.019 0.000 0.263 228 T C 0.549 175.200 174.700 -0.081 0.000 1.094 228 T CA 0.495 62.569 62.100 -0.044 0.000 1.127 228 T CB -0.557 68.278 68.868 -0.055 0.000 0.905 228 T HN -0.018 nan 8.240 nan 0.000 0.490 229 V N 3.821 123.673 119.914 -0.102 0.000 2.485 229 V HA 0.356 4.488 4.120 0.019 0.000 0.287 229 V C 0.997 176.900 176.094 -0.318 0.000 1.022 229 V CA 0.117 62.263 62.300 -0.256 0.000 1.067 229 V CB 0.182 31.807 31.823 -0.329 0.000 0.967 229 V HN 0.755 nan 8.190 nan 0.000 0.479 230 T N 2.914 117.234 114.554 -0.389 0.000 2.945 230 T HA 0.445 4.806 4.350 0.019 0.000 0.286 230 T C 0.674 174.966 174.700 -0.680 0.000 1.025 230 T CA -0.714 61.165 62.100 -0.368 0.000 1.039 230 T CB 1.547 70.293 68.868 -0.203 0.000 1.068 230 T HN 0.329 nan 8.240 nan 0.000 0.497 231 L N 1.050 121.890 121.223 -0.639 0.000 2.362 231 L HA 0.144 4.496 4.340 0.019 0.000 0.219 231 L C 2.116 178.726 176.870 -0.433 0.000 1.134 231 L CA 1.655 56.044 54.840 -0.752 0.000 0.807 231 L CB -0.732 41.081 42.059 -0.410 0.000 0.927 231 L HN 0.801 nan 8.230 nan 0.000 0.447 232 E N -0.523 119.502 120.200 -0.290 0.000 2.107 232 E HA -0.178 4.183 4.350 0.019 0.000 0.191 232 E C 1.930 178.403 176.600 -0.212 0.000 0.982 232 E CA 1.376 57.662 56.400 -0.190 0.000 0.809 232 E CB -0.416 29.208 29.700 -0.126 0.000 0.756 232 E HN 0.450 nan 8.360 nan 0.000 0.459 233 L N 0.158 121.215 121.223 -0.276 0.000 2.156 233 L HA -0.004 4.347 4.340 0.019 0.000 0.208 233 L C 1.798 178.452 176.870 -0.360 0.000 1.095 233 L CA 1.267 55.934 54.840 -0.289 0.000 0.770 233 L CB -0.086 41.793 42.059 -0.300 0.000 0.914 233 L HN 0.137 nan 8.230 nan 0.000 0.439 234 L N -0.578 120.353 121.223 -0.487 0.000 2.083 234 L HA -0.188 4.163 4.340 0.019 0.000 0.209 234 L C 1.967 178.691 176.870 -0.243 0.000 1.083 234 L CA 1.350 55.884 54.840 -0.510 0.000 0.752 234 L CB -0.681 40.790 42.059 -0.980 0.000 0.899 234 L HN 0.332 nan 8.230 nan 0.000 0.433 235 D N -0.630 119.656 120.400 -0.190 0.000 2.162 235 D HA -0.163 4.489 4.640 0.019 0.000 0.203 235 D C 2.010 178.323 176.300 0.022 0.000 0.967 235 D CA 0.725 54.727 54.000 0.003 0.000 0.840 235 D CB 0.119 40.923 40.800 0.006 0.000 0.972 235 D HN 0.301 nan 8.370 nan 0.000 0.482 236 E N 0.281 120.452 120.200 -0.047 0.000 2.077 236 E HA -0.112 4.250 4.350 0.019 0.000 0.193 236 E C 2.135 178.757 176.600 0.037 0.000 0.989 236 E CA 0.561 56.958 56.400 -0.005 0.000 0.800 236 E CB 0.052 29.721 29.700 -0.051 0.000 0.746 236 E HN 0.212 nan 8.360 nan 0.000 0.452 237 L N 0.418 121.594 121.223 -0.078 0.000 2.072 237 L HA -0.121 4.231 4.340 0.019 0.000 0.205 237 L C 2.925 179.854 176.870 0.098 0.000 1.079 237 L CA 1.581 56.356 54.840 -0.109 0.000 0.752 237 L CB -0.788 40.988 42.059 -0.471 0.000 0.906 237 L HN 0.334 nan 8.230 nan 0.000 0.436 238 T N -3.899 110.721 114.554 0.111 0.000 2.788 238 T HA -0.295 4.067 4.350 0.019 0.000 0.268 238 T C 1.896 176.708 174.700 0.187 0.000 1.044 238 T CA 1.418 63.626 62.100 0.180 0.000 1.139 238 T CB -0.648 68.354 68.868 0.223 0.000 0.867 238 T HN 0.407 nan 8.240 nan 0.000 0.454 239 H N 1.527 120.660 119.070 0.106 0.000 2.293 239 H HA -0.056 4.512 4.556 0.019 0.000 0.300 239 H C 2.220 177.611 175.328 0.105 0.000 1.082 239 H CA 1.982 58.088 56.048 0.097 0.000 1.308 239 H CB -0.218 29.589 29.762 0.074 0.000 1.375 239 H HN 0.549 nan 8.280 nan 0.000 0.495 240 E N 0.097 120.351 120.200 0.090 0.000 2.049 240 E HA -0.206 4.155 4.350 0.019 0.000 0.198 240 E C 2.415 179.034 176.600 0.031 0.000 1.007 240 E CA 1.362 57.806 56.400 0.074 0.000 0.809 240 E CB -0.125 29.735 29.700 0.267 0.000 0.749 240 E HN 0.265 nan 8.360 nan 0.000 0.450 241 L N 1.034 122.330 121.223 0.122 0.000 1.994 241 L HA -0.172 4.180 4.340 0.019 0.000 0.208 241 L C 2.292 179.148 176.870 -0.024 0.000 1.071 241 L CA 1.380 56.232 54.840 0.020 0.000 0.745 241 L CB -0.717 41.412 42.059 0.116 0.000 0.892 241 L HN 0.153 nan 8.230 nan 0.000 0.431 242 L N -0.375 120.851 121.223 0.005 0.000 2.081 242 L HA -0.275 4.076 4.340 0.019 0.000 0.212 242 L C 2.520 179.362 176.870 -0.047 0.000 1.080 242 L CA 1.878 56.717 54.840 -0.002 0.000 0.754 242 L CB -0.886 41.211 42.059 0.064 0.000 0.893 242 L HN 0.496 nan 8.230 nan 0.000 0.433 243 Q N -1.380 118.345 119.800 -0.126 0.000 2.079 243 Q HA -0.197 4.155 4.340 0.019 0.000 0.200 243 Q C 2.191 178.146 176.000 -0.076 0.000 0.974 243 Q CA 1.778 57.501 55.803 -0.133 0.000 0.840 243 Q CB -0.168 28.437 28.738 -0.222 0.000 0.898 243 Q HN 0.541 nan 8.270 nan 0.000 0.430 244 I N 0.370 120.893 120.570 -0.078 0.000 2.617 244 I HA -0.175 4.007 4.170 0.019 0.000 0.256 244 I C 1.777 177.856 176.117 -0.062 0.000 1.167 244 I CA 0.914 62.172 61.300 -0.070 0.000 1.469 244 I CB -0.099 37.847 38.000 -0.089 0.000 1.098 244 I HN 0.148 nan 8.210 nan 0.000 0.436 245 L N 0.155 121.341 121.223 -0.063 0.000 2.042 245 L HA -0.233 4.119 4.340 0.019 0.000 0.210 245 L C 2.349 179.204 176.870 -0.026 0.000 1.076 245 L CA 1.724 56.533 54.840 -0.052 0.000 0.749 245 L CB -0.642 41.379 42.059 -0.063 0.000 0.893 245 L HN 0.289 nan 8.230 nan 0.000 0.432 246 E N -0.203 119.991 120.200 -0.010 0.000 2.204 246 E HA -0.203 4.159 4.350 0.019 0.000 0.194 246 E C 1.999 178.597 176.600 -0.004 0.000 0.989 246 E CA 0.787 57.194 56.400 0.011 0.000 0.824 246 E CB 0.027 29.744 29.700 0.029 0.000 0.756 246 E HN 0.433 nan 8.360 nan 0.000 0.477 247 K N 0.464 120.853 120.400 -0.018 0.000 2.296 247 K HA 0.026 4.357 4.320 0.019 0.000 0.200 247 K C 0.290 176.875 176.600 -0.024 0.000 1.048 247 K CA 0.573 56.847 56.287 -0.022 0.000 0.966 247 K CB 0.348 32.830 32.500 -0.029 0.000 0.754 247 K HN -0.047 nan 8.250 nan 0.000 0.466 248 T N 3.815 118.354 114.554 -0.026 0.000 2.739 248 T HA 0.194 4.556 4.350 0.019 0.000 0.298 248 T C -2.532 172.158 174.700 -0.016 0.000 0.929 248 T CA -1.511 60.573 62.100 -0.026 0.000 1.014 248 T CB 1.066 69.912 68.868 -0.037 0.000 0.914 248 T HN -0.096 nan 8.240 nan 0.000 0.509 249 P HA 0.076 nan 4.420 nan 0.000 0.262 249 P C 0.706 178.002 177.300 -0.005 0.000 1.182 249 P CA 0.240 63.332 63.100 -0.014 0.000 0.761 249 P CB 0.271 31.962 31.700 -0.016 0.000 0.795 250 N N 1.055 119.753 118.700 -0.003 0.000 2.929 250 N HA -0.226 4.526 4.740 0.019 0.000 0.234 250 N C 1.270 176.806 175.510 0.044 0.000 0.908 250 N CA 0.978 54.035 53.050 0.012 0.000 0.993 250 N CB -0.842 37.651 38.487 0.010 0.000 1.075 250 N HN 0.458 nan 8.380 nan 0.000 0.603 251 R N 1.057 121.587 120.500 0.050 0.000 2.075 251 R HA 0.078 4.430 4.340 0.019 0.000 0.230 251 R C 2.387 178.777 176.300 0.152 0.000 1.140 251 R CA 1.126 57.300 56.100 0.125 0.000 0.928 251 R CB -0.889 29.464 30.300 0.088 0.000 0.834 251 R HN 0.384 nan 8.270 nan 0.000 0.429 252 L N 1.117 122.379 121.223 0.065 0.000 2.127 252 L HA -0.185 4.167 4.340 0.019 0.000 0.211 252 L C 2.678 179.617 176.870 0.116 0.000 1.089 252 L CA 1.265 56.100 54.840 -0.008 0.000 0.757 252 L CB -0.427 41.653 42.059 0.034 0.000 0.899 252 L HN 0.243 nan 8.230 nan 0.000 0.434 253 K N 0.413 120.877 120.400 0.108 0.000 2.089 253 K HA -0.239 4.092 4.320 0.019 0.000 0.210 253 K C 2.228 178.949 176.600 0.202 0.000 1.048 253 K CA 1.548 57.928 56.287 0.156 0.000 0.926 253 K CB -0.023 32.517 32.500 0.066 0.000 0.714 253 K HN 0.308 nan 8.250 nan 0.000 0.448 254 R N 0.324 120.875 120.500 0.085 0.000 2.127 254 R HA -0.138 4.214 4.340 0.019 0.000 0.238 254 R C 2.122 178.373 176.300 -0.082 0.000 1.134 254 R CA 1.699 57.807 56.100 0.015 0.000 0.975 254 R CB -0.394 29.921 30.300 0.025 0.000 0.865 254 R HN 0.452 nan 8.270 nan 0.000 0.447 255 I N -4.336 116.121 120.570 -0.189 0.000 3.941 255 I HA 0.260 4.442 4.170 0.019 0.000 0.335 255 I C 0.005 176.359 176.117 0.394 0.000 1.402 255 I CA -0.792 60.431 61.300 -0.129 0.000 1.112 255 I CB 0.037 37.680 38.000 -0.595 0.000 1.043 255 I HN -0.050 nan 8.210 nan 0.000 0.395 256 W N 2.791 124.262 121.300 0.285 0.000 2.272 256 W HA 0.381 5.055 4.660 0.023 0.000 0.318 256 W C 0.161 176.811 176.519 0.219 0.000 1.255 256 W CA -0.470 57.089 57.345 0.357 0.000 1.200 256 W CB 0.656 30.300 29.460 0.307 0.000 1.170 256 W HN -0.035 nan 8.180 nan 0.000 0.549 257 N N 6.619 124.922 118.700 -0.662 0.000 2.415 257 N HA 0.033 4.785 4.740 0.019 0.000 0.250 257 N C 0.891 175.551 175.510 -1.417 0.000 1.127 257 N CA -0.430 52.107 53.050 -0.854 0.000 0.945 257 N CB 0.111 38.205 38.487 -0.655 0.000 1.196 257 N HN 0.616 nan 8.380 nan 0.000 0.499 258 W N 3.300 124.053 121.300 -0.912 0.000 3.047 258 W HA 0.184 4.842 4.660 -0.004 0.000 0.250 258 W C 0.128 176.408 176.519 -0.398 0.000 1.314 258 W CA -0.569 56.306 57.345 -0.782 0.000 1.540 258 W CB -0.410 28.967 29.460 -0.139 0.000 1.127 258 W HN 0.209 nan 8.180 nan 0.000 0.679 259 R N 0.000 119.932 120.500 -0.946 0.000 2.786 259 R HA 0.000 4.352 4.340 0.019 0.000 0.208 259 R CA 0.000 55.654 56.100 -0.744 0.000 0.921 259 R CB 0.000 29.741 30.300 -0.931 0.000 0.687 259 R HN 0.000 nan 8.270 nan 0.000 0.535