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 3k1y_1_E DATA FIRST_RESID 2 DATA SEQUENCE RTLAVISAGL STPSSTRQIA DSISEAVTAA VSARGEALSV STIELSELIP DATA SEQUENCE DLXTAXTTRV HTTKLEEITS ALSASDGLVV ATPVFKASYT GLFKXFFDIL DATA SEQUENCE DTDALTGXPT IIAATAGSAR HSLVLDYALR PLLSYXRAVV VPTGVFAATE DATA SEQUENCE DFGGPEGAEF NKRIARAAGE LASLIVEES 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.302 176.300 0.003 0.000 0.893 2 R CA 0.000 56.101 56.100 0.002 0.000 0.921 2 R CB 0.000 30.302 30.300 0.003 0.000 0.687 3 T N -0.401 114.156 114.554 0.004 0.000 2.823 3 T HA 0.734 5.085 4.350 0.000 0.000 0.279 3 T C -0.865 173.840 174.700 0.008 0.000 0.998 3 T CA -0.820 61.283 62.100 0.005 0.000 0.994 3 T CB 1.398 70.269 68.868 0.005 0.000 0.960 3 T HN 0.324 nan 8.240 nan 0.000 0.448 4 L N 3.136 124.364 121.223 0.008 0.000 2.325 4 L HA 0.803 5.143 4.340 0.000 0.000 0.281 4 L C -0.169 176.708 176.870 0.013 0.000 1.004 4 L CA -0.648 54.200 54.840 0.013 0.000 0.823 4 L CB 1.097 43.162 42.059 0.011 0.000 1.236 4 L HN 1.027 nan 8.230 nan 0.000 0.415 5 A N 4.793 127.625 122.820 0.020 0.000 2.309 5 A HA 0.744 5.064 4.320 0.000 0.000 0.298 5 A C -0.948 176.649 177.584 0.023 0.000 1.165 5 A CA -0.445 51.602 52.037 0.017 0.000 0.821 5 A CB 1.010 20.025 19.000 0.025 0.000 1.102 5 A HN 0.560 nan 8.150 nan 0.000 0.500 6 V N 4.462 124.380 119.914 0.006 0.000 2.525 6 V HA 0.309 4.429 4.120 0.000 0.000 0.299 6 V C -0.834 175.249 176.094 -0.017 0.000 1.034 6 V CA -0.478 61.830 62.300 0.013 0.000 0.863 6 V CB 1.513 33.341 31.823 0.009 0.000 0.999 6 V HN 0.730 nan 8.190 nan 0.000 0.423 7 I N 3.832 124.409 120.570 0.011 0.000 2.339 7 I HA 0.491 4.661 4.170 0.000 0.000 0.290 7 I C 0.232 176.381 176.117 0.055 0.000 0.994 7 I CA 0.112 61.382 61.300 -0.050 0.000 1.191 7 I CB 1.513 39.468 38.000 -0.074 0.000 1.343 7 I HN 0.577 nan 8.210 nan 0.000 0.458 8 S N 4.436 120.137 115.700 0.002 0.000 2.561 8 S HA 0.728 5.198 4.470 0.000 0.000 0.303 8 S C 0.204 174.828 174.600 0.039 0.000 1.110 8 S CA -0.370 57.854 58.200 0.039 0.000 1.034 8 S CB 1.462 64.667 63.200 0.008 0.000 1.010 8 S HN 0.701 nan 8.310 nan 0.000 0.482 9 A N 3.760 126.632 122.820 0.087 0.000 2.630 9 A HA 0.603 4.923 4.320 0.000 0.000 0.290 9 A C 0.924 178.526 177.584 0.030 0.000 1.267 9 A CA -0.083 52.007 52.037 0.088 0.000 0.950 9 A CB -0.532 18.609 19.000 0.234 0.000 1.144 9 A HN 0.918 nan 8.150 nan 0.000 0.527 10 G N -1.338 107.471 108.800 0.014 0.000 2.667 10 G HA2 0.393 4.353 3.960 0.000 0.000 0.250 10 G HA3 0.393 4.353 3.960 0.000 0.000 0.250 10 G C 0.278 175.219 174.900 0.068 0.000 1.212 10 G CA -0.100 45.015 45.100 0.024 0.000 0.874 10 G HN 0.214 nan 8.290 nan 0.000 0.561 11 L N -0.256 121.033 121.223 0.111 0.000 3.128 11 L HA 0.270 4.611 4.340 0.000 0.000 0.277 11 L C 1.178 178.101 176.870 0.089 0.000 1.171 11 L CA 0.363 55.273 54.840 0.117 0.000 1.008 11 L CB 0.400 42.569 42.059 0.184 0.000 1.442 11 L HN 0.430 nan 8.230 nan 0.000 0.584 12 S N -0.720 115.030 115.700 0.084 0.000 2.745 12 S HA 0.803 5.273 4.470 0.000 0.000 0.292 12 S C 0.051 174.677 174.600 0.044 0.000 1.133 12 S CA -0.392 57.845 58.200 0.061 0.000 0.998 12 S CB 1.700 64.940 63.200 0.067 0.000 1.087 12 S HN 0.250 nan 8.310 nan 0.000 0.551 13 T N 0.145 114.720 114.554 0.035 0.000 3.031 13 T HA 0.558 4.908 4.350 0.000 0.000 0.305 13 T C -2.647 172.067 174.700 0.024 0.000 0.985 13 T CA -1.317 60.798 62.100 0.026 0.000 1.008 13 T CB 0.504 69.385 68.868 0.021 0.000 1.005 13 T HN 0.523 nan 8.240 nan 0.000 0.444 14 P HA 0.354 nan 4.420 nan 0.000 0.269 14 P C -0.585 176.734 177.300 0.031 0.000 1.215 14 P CA -0.362 62.752 63.100 0.024 0.000 0.780 14 P CB 1.000 32.713 31.700 0.022 0.000 0.898 15 S N 0.323 116.040 115.700 0.029 0.000 2.422 15 S HA 0.237 4.707 4.470 0.000 0.000 0.308 15 S C 1.221 175.840 174.600 0.031 0.000 1.097 15 S CA -0.553 57.667 58.200 0.033 0.000 1.099 15 S CB 0.445 63.661 63.200 0.027 0.000 0.976 15 S HN 0.407 nan 8.310 nan 0.000 0.471 16 S N 3.570 119.293 115.700 0.038 0.000 2.399 16 S HA -0.087 4.383 4.470 0.000 0.000 0.231 16 S C 1.844 176.459 174.600 0.025 0.000 1.022 16 S CA 1.780 60.006 58.200 0.044 0.000 0.983 16 S CB -0.322 62.904 63.200 0.044 0.000 0.803 16 S HN 0.876 nan 8.310 nan 0.000 0.480 17 T N 1.753 116.309 114.554 0.003 0.000 2.746 17 T HA -0.084 4.267 4.350 0.000 0.000 0.267 17 T C 1.943 176.645 174.700 0.003 0.000 1.039 17 T CA 1.314 63.405 62.100 -0.015 0.000 1.142 17 T CB -0.223 68.624 68.868 -0.034 0.000 0.866 17 T HN 0.167 nan 8.240 nan 0.000 0.444 18 R N 1.480 121.984 120.500 0.008 0.000 2.081 18 R HA -0.008 4.332 4.340 0.000 0.000 0.235 18 R C 2.372 178.676 176.300 0.008 0.000 1.131 18 R CA 1.573 57.678 56.100 0.007 0.000 0.960 18 R CB -0.799 29.504 30.300 0.006 0.000 0.856 18 R HN 0.503 nan 8.270 nan 0.000 0.436 19 Q N -0.401 119.406 119.800 0.013 0.000 2.014 19 Q HA -0.186 4.154 4.340 0.000 0.000 0.207 19 Q C 2.015 178.022 176.000 0.012 0.000 0.993 19 Q CA 1.937 57.744 55.803 0.008 0.000 0.850 19 Q CB -0.426 28.322 28.738 0.016 0.000 0.916 19 Q HN 0.314 nan 8.270 nan 0.000 0.417 20 I N 0.549 121.141 120.570 0.038 0.000 2.454 20 I HA -0.193 3.977 4.170 0.000 0.000 0.254 20 I C 1.883 178.021 176.117 0.034 0.000 1.156 20 I CA 1.323 62.660 61.300 0.063 0.000 1.433 20 I CB -0.404 37.658 38.000 0.103 0.000 1.082 20 I HN 0.150 nan 8.210 nan 0.000 0.432 21 A N -0.465 122.367 122.820 0.020 0.000 1.968 21 A HA -0.141 4.179 4.320 0.000 0.000 0.217 21 A C 2.027 179.614 177.584 0.006 0.000 1.169 21 A CA 1.668 53.715 52.037 0.016 0.000 0.638 21 A CB -0.652 18.358 19.000 0.016 0.000 0.812 21 A HN 0.449 nan 8.150 nan 0.000 0.446 22 D N -0.112 120.288 120.400 -0.000 0.000 2.149 22 D HA -0.056 4.584 4.640 0.000 0.000 0.201 22 D C 2.162 178.452 176.300 -0.016 0.000 0.972 22 D CA 1.419 55.414 54.000 -0.008 0.000 0.835 22 D CB -0.154 40.639 40.800 -0.011 0.000 0.966 22 D HN 0.357 nan 8.370 nan 0.000 0.476 23 S N 0.649 116.337 115.700 -0.020 0.000 2.399 23 S HA -0.097 4.373 4.470 0.000 0.000 0.231 23 S C 2.011 176.588 174.600 -0.039 0.000 1.022 23 S CA 0.423 58.602 58.200 -0.035 0.000 0.983 23 S CB 0.125 63.301 63.200 -0.040 0.000 0.803 23 S HN 0.218 nan 8.310 nan 0.000 0.480 24 I N 2.304 122.858 120.570 -0.027 0.000 2.094 24 I HA -0.120 4.050 4.170 0.000 0.000 0.234 24 I C 2.776 178.881 176.117 -0.020 0.000 1.063 24 I CA 1.658 62.941 61.300 -0.028 0.000 1.328 24 I CB -1.937 36.058 38.000 -0.008 0.000 1.058 24 I HN 0.366 nan 8.210 nan 0.000 0.400 25 S N 0.671 116.366 115.700 -0.009 0.000 2.380 25 S HA -0.269 4.201 4.470 0.000 0.000 0.229 25 S C 1.863 176.455 174.600 -0.012 0.000 1.043 25 S CA 1.656 59.852 58.200 -0.006 0.000 1.038 25 S CB -0.769 62.430 63.200 -0.002 0.000 0.872 25 S HN 0.445 nan 8.310 nan 0.000 0.456 26 E N 1.794 121.984 120.200 -0.017 0.000 2.023 26 E HA -0.095 4.255 4.350 0.000 0.000 0.196 26 E C 2.463 179.049 176.600 -0.022 0.000 1.003 26 E CA 1.326 57.714 56.400 -0.020 0.000 0.809 26 E CB -0.549 29.136 29.700 -0.025 0.000 0.755 26 E HN 0.672 nan 8.360 nan 0.000 0.449 27 A N 0.333 123.135 122.820 -0.030 0.000 1.933 27 A HA -0.169 4.151 4.320 0.000 0.000 0.218 27 A C 2.436 180.006 177.584 -0.025 0.000 1.175 27 A CA 1.405 53.422 52.037 -0.033 0.000 0.628 27 A CB -0.659 18.312 19.000 -0.048 0.000 0.814 27 A HN 0.169 nan 8.150 nan 0.000 0.444 28 V N -0.139 119.763 119.914 -0.020 0.000 2.332 28 V HA -0.249 3.872 4.120 0.000 0.000 0.248 28 V C 2.707 178.794 176.094 -0.010 0.000 1.055 28 V CA 2.489 64.781 62.300 -0.013 0.000 1.038 28 V CB -1.405 30.414 31.823 -0.006 0.000 0.651 28 V HN 0.617 nan 8.190 nan 0.000 0.450 29 T N 0.400 114.947 114.554 -0.011 0.000 2.788 29 T HA -0.120 4.230 4.350 0.000 0.000 0.268 29 T C 2.035 176.729 174.700 -0.010 0.000 1.044 29 T CA 1.510 63.605 62.100 -0.009 0.000 1.139 29 T CB -0.379 68.484 68.868 -0.009 0.000 0.867 29 T HN 0.579 nan 8.240 nan 0.000 0.454 30 A N 1.227 124.038 122.820 -0.014 0.000 1.929 30 A HA 0.309 4.629 4.320 0.000 0.000 0.216 30 A C 2.585 180.162 177.584 -0.013 0.000 1.176 30 A CA 1.526 53.555 52.037 -0.014 0.000 0.628 30 A CB -0.870 18.119 19.000 -0.018 0.000 0.816 30 A HN 0.496 nan 8.150 nan 0.000 0.444 31 A N -0.618 122.194 122.820 -0.014 0.000 1.930 31 A HA 0.112 4.432 4.320 0.000 0.000 0.215 31 A C 2.155 179.734 177.584 -0.008 0.000 1.176 31 A CA 1.469 53.499 52.037 -0.012 0.000 0.632 31 A CB -0.721 18.271 19.000 -0.014 0.000 0.819 31 A HN 0.329 nan 8.150 nan 0.000 0.445 32 V N -0.405 119.504 119.914 -0.007 0.000 2.427 32 V HA -0.195 3.925 4.120 0.000 0.000 0.248 32 V C 2.767 178.858 176.094 -0.005 0.000 1.051 32 V CA 2.220 64.517 62.300 -0.005 0.000 1.048 32 V CB -0.705 31.116 31.823 -0.003 0.000 0.666 32 V HN 0.631 nan 8.190 nan 0.000 0.456 33 S N 0.115 115.812 115.700 -0.006 0.000 2.382 33 S HA -0.165 4.305 4.470 0.000 0.000 0.228 33 S C 2.059 176.655 174.600 -0.006 0.000 1.027 33 S CA 1.454 59.651 58.200 -0.006 0.000 0.991 33 S CB -0.329 62.867 63.200 -0.007 0.000 0.823 33 S HN 0.623 nan 8.310 nan 0.000 0.469 34 A N 0.590 123.406 122.820 -0.007 0.000 2.172 34 A HA 0.087 4.407 4.320 0.000 0.000 0.216 34 A C 2.003 179.584 177.584 -0.005 0.000 1.154 34 A CA 0.852 52.885 52.037 -0.006 0.000 0.701 34 A CB -0.272 18.723 19.000 -0.008 0.000 0.789 34 A HN 0.571 nan 8.150 nan 0.000 0.465 35 R N -1.970 118.527 120.500 -0.005 0.000 2.468 35 R HA 0.305 4.646 4.340 0.000 0.000 0.280 35 R C 1.215 177.513 176.300 -0.003 0.000 0.963 35 R CA 0.556 56.654 56.100 -0.003 0.000 1.083 35 R CB 0.336 30.634 30.300 -0.003 0.000 1.200 35 R HN 0.570 nan 8.270 nan 0.000 0.541 36 G N 0.592 109.390 108.800 -0.003 0.000 2.254 36 G HA2 -0.269 3.692 3.960 0.000 0.000 0.225 36 G HA3 -0.269 3.692 3.960 0.000 0.000 0.225 36 G C 0.080 174.978 174.900 -0.002 0.000 1.003 36 G CA -0.227 44.871 45.100 -0.003 0.000 0.622 36 G HN 0.375 nan 8.290 nan 0.000 0.507 37 E N 0.308 120.507 120.200 -0.002 0.000 2.239 37 E HA 0.717 5.067 4.350 0.000 0.000 0.261 37 E C 0.291 176.889 176.600 -0.002 0.000 1.016 37 E CA -0.268 56.131 56.400 -0.002 0.000 0.882 37 E CB 1.697 31.397 29.700 -0.001 0.000 1.190 37 E HN 0.649 nan 8.360 nan 0.000 0.415 38 A N 1.434 124.253 122.820 -0.002 0.000 2.306 38 A HA 0.608 4.928 4.320 0.000 0.000 0.330 38 A C -0.946 176.636 177.584 -0.002 0.000 1.146 38 A CA -0.543 51.492 52.037 -0.003 0.000 0.827 38 A CB 0.630 19.628 19.000 -0.003 0.000 1.178 38 A HN 0.497 nan 8.150 nan 0.000 0.490 39 L N 0.932 122.154 121.223 -0.002 0.000 2.362 39 L HA 0.558 4.898 4.340 0.000 0.000 0.271 39 L C -0.028 176.841 176.870 -0.002 0.000 1.002 39 L CA -0.446 54.393 54.840 -0.002 0.000 0.818 39 L CB 2.262 44.320 42.059 -0.002 0.000 1.298 39 L HN 0.690 nan 8.230 nan 0.000 0.420 40 S N 3.202 118.901 115.700 -0.001 0.000 2.577 40 S HA 0.250 4.720 4.470 0.000 0.000 0.294 40 S C -0.718 173.882 174.600 -0.001 0.000 1.161 40 S CA -0.442 57.758 58.200 -0.001 0.000 1.143 40 S CB 0.934 64.133 63.200 -0.001 0.000 0.991 40 S HN 0.400 nan 8.310 nan 0.000 0.475 41 V N 5.327 125.240 119.914 -0.002 0.000 2.508 41 V HA 0.591 4.711 4.120 0.000 0.000 0.281 41 V C 0.017 176.108 176.094 -0.005 0.000 1.041 41 V CA 0.251 62.550 62.300 -0.003 0.000 1.016 41 V CB 1.243 33.063 31.823 -0.004 0.000 0.984 41 V HN 0.812 nan 8.190 nan 0.000 0.478 42 S N 4.932 120.629 115.700 -0.005 0.000 2.653 42 S HA 0.458 4.928 4.470 0.000 0.000 0.272 42 S C -0.201 174.388 174.600 -0.017 0.000 1.221 42 S CA -0.494 57.700 58.200 -0.010 0.000 1.149 42 S CB 0.489 63.684 63.200 -0.008 0.000 1.029 42 S HN 0.940 nan 8.310 nan 0.000 0.481 43 T N 5.948 120.489 114.554 -0.020 0.000 2.749 43 T HA 0.429 4.779 4.350 0.000 0.000 0.295 43 T C 0.089 174.760 174.700 -0.048 0.000 0.936 43 T CA -0.153 61.930 62.100 -0.029 0.000 1.060 43 T CB 0.214 69.070 68.868 -0.020 0.000 0.904 43 T HN 0.574 nan 8.240 nan 0.000 0.500 44 I N 3.253 123.776 120.570 -0.078 0.000 2.336 44 I HA 0.268 4.438 4.170 0.000 0.000 0.292 44 I C 0.436 176.478 176.117 -0.125 0.000 0.991 44 I CA -0.766 60.463 61.300 -0.119 0.000 1.227 44 I CB 1.158 39.036 38.000 -0.203 0.000 1.366 44 I HN 0.377 nan 8.210 nan 0.000 0.466 45 E N 6.647 126.788 120.200 -0.098 0.000 2.115 45 E HA 0.243 4.593 4.350 0.000 0.000 0.282 45 E C 0.730 177.271 176.600 -0.098 0.000 0.987 45 E CA -0.339 56.015 56.400 -0.075 0.000 0.797 45 E CB 2.004 31.681 29.700 -0.039 0.000 1.086 45 E HN 0.608 nan 8.360 nan 0.000 0.397 46 L N 1.573 122.731 121.223 -0.109 0.000 2.201 46 L HA -0.178 4.162 4.340 0.000 0.000 0.212 46 L C 2.127 178.977 176.870 -0.035 0.000 1.105 46 L CA 1.187 55.961 54.840 -0.111 0.000 0.775 46 L CB -0.347 41.656 42.059 -0.094 0.000 0.913 46 L HN 0.394 nan 8.230 nan 0.000 0.440 47 S N -1.143 114.554 115.700 -0.006 0.000 2.547 47 S HA -0.131 4.339 4.470 0.000 0.000 0.235 47 S C 1.373 175.976 174.600 0.005 0.000 0.980 47 S CA 0.670 58.881 58.200 0.017 0.000 0.941 47 S CB -0.207 63.011 63.200 0.031 0.000 0.763 47 S HN 0.502 nan 8.310 nan 0.000 0.532 48 E N 0.138 120.330 120.200 -0.014 0.000 2.481 48 E HA 0.318 4.668 4.350 0.000 0.000 0.198 48 E C 0.682 177.273 176.600 -0.016 0.000 1.027 48 E CA 0.018 56.410 56.400 -0.014 0.000 0.900 48 E CB 0.221 29.909 29.700 -0.020 0.000 0.993 48 E HN 0.510 nan 8.360 nan 0.000 0.482 49 L N 0.690 121.901 121.223 -0.020 0.000 2.959 49 L HA 0.161 4.501 4.340 0.000 0.000 0.259 49 L C 1.308 178.178 176.870 0.001 0.000 1.185 49 L CA -0.284 54.548 54.840 -0.014 0.000 0.998 49 L CB 0.333 42.376 42.059 -0.028 0.000 1.337 49 L HN 0.150 nan 8.230 nan 0.000 0.555 50 I N 1.210 121.785 120.570 0.008 0.000 2.118 50 I HA -0.200 3.970 4.170 0.000 0.000 0.241 50 I C 0.084 176.207 176.117 0.010 0.000 1.070 50 I CA 2.013 63.323 61.300 0.017 0.000 1.327 50 I CB -2.154 35.860 38.000 0.023 0.000 1.034 50 I HN 0.187 nan 8.210 nan 0.000 0.405 51 P HA -0.150 nan 4.420 nan 0.000 0.215 51 P C 1.035 178.334 177.300 -0.003 0.000 1.157 51 P CA 1.651 64.754 63.100 0.004 0.000 0.874 51 P CB -0.094 31.609 31.700 0.005 0.000 0.790 52 D N -1.184 119.212 120.400 -0.007 0.000 2.117 52 D HA -0.092 4.548 4.640 0.000 0.000 0.197 52 D C 0.992 177.264 176.300 -0.047 0.000 0.987 52 D CA 0.681 54.668 54.000 -0.022 0.000 0.829 52 D CB -0.667 40.122 40.800 -0.018 0.000 0.961 52 D HN -0.015 nan 8.370 nan 0.000 0.460 59 T N 1.783 116.354 114.554 0.029 0.000 3.987 59 T HA 0.221 4.572 4.350 0.000 0.000 0.439 59 T C 0.876 175.614 174.700 0.064 0.000 1.283 59 T CA -0.644 61.479 62.100 0.039 0.000 1.095 59 T CB 1.218 70.110 68.868 0.040 0.000 1.338 59 T HN 0.509 nan 8.240 nan 0.000 0.448 60 R N 1.284 121.817 120.500 0.054 0.000 2.148 60 R HA 0.111 4.452 4.340 0.000 0.000 0.227 60 R C 0.620 176.969 176.300 0.081 0.000 1.103 60 R CA 0.628 56.765 56.100 0.062 0.000 0.983 60 R CB -0.301 30.012 30.300 0.021 0.000 0.874 60 R HN 0.348 nan 8.270 nan 0.000 0.451 61 V N 2.570 122.530 119.914 0.076 0.000 2.567 61 V HA 0.143 4.263 4.120 0.000 0.000 0.289 61 V C -0.237 175.997 176.094 0.235 0.000 1.049 61 V CA -0.814 61.522 62.300 0.060 0.000 0.969 61 V CB 1.218 33.050 31.823 0.015 0.000 0.995 61 V HN 0.219 nan 8.190 nan 0.000 0.471 62 H N 1.305 120.366 119.070 -0.015 0.000 2.482 62 H HA 0.467 5.023 4.556 0.000 0.000 0.344 62 H C 0.669 175.993 175.328 -0.007 0.000 1.151 62 H CA -0.690 55.351 56.048 -0.013 0.000 1.300 62 H CB 0.980 30.730 29.762 -0.020 0.000 1.494 62 H HN 0.829 nan 8.280 nan 0.000 0.542 63 T N -1.617 113.008 114.554 0.119 0.000 2.766 63 T HA 0.037 4.387 4.350 0.000 0.000 0.295 63 T C 1.315 176.053 174.700 0.064 0.000 1.024 63 T CA -0.225 61.913 62.100 0.064 0.000 1.018 63 T CB 0.469 69.357 68.868 0.033 0.000 1.002 63 T HN 0.516 nan 8.240 nan 0.000 0.532 64 T N 0.244 114.822 114.554 0.040 0.000 2.708 64 T HA -0.094 4.256 4.350 0.000 0.000 0.266 64 T C 1.904 176.623 174.700 0.033 0.000 1.037 64 T CA 1.578 63.697 62.100 0.032 0.000 1.146 64 T CB -0.382 68.498 68.868 0.020 0.000 0.865 64 T HN 0.755 nan 8.240 nan 0.000 0.435 65 K N 0.479 120.894 120.400 0.026 0.000 2.020 65 K HA -0.142 4.178 4.320 0.000 0.000 0.212 65 K C 2.228 178.847 176.600 0.032 0.000 1.050 65 K CA 1.361 57.660 56.287 0.021 0.000 0.929 65 K CB -0.403 32.105 32.500 0.013 0.000 0.714 65 K HN 0.152 nan 8.250 nan 0.000 0.443 66 L N 1.619 122.865 121.223 0.038 0.000 2.083 66 L HA -0.134 4.206 4.340 0.000 0.000 0.209 66 L C 2.113 179.034 176.870 0.085 0.000 1.083 66 L CA 1.938 56.808 54.840 0.050 0.000 0.752 66 L CB -0.632 41.423 42.059 -0.006 0.000 0.899 66 L HN 0.291 nan 8.230 nan 0.000 0.433 67 E N 0.118 120.373 120.200 0.092 0.000 2.110 67 E HA -0.213 4.137 4.350 0.000 0.000 0.193 67 E C 1.966 178.595 176.600 0.047 0.000 0.988 67 E CA 1.694 58.143 56.400 0.081 0.000 0.804 67 E CB -0.107 29.627 29.700 0.058 0.000 0.745 67 E HN 0.678 nan 8.360 nan 0.000 0.458 68 E N -0.234 119.989 120.200 0.038 0.000 2.112 68 E HA -0.072 4.278 4.350 0.000 0.000 0.190 68 E C 1.970 178.587 176.600 0.030 0.000 0.979 68 E CA 0.528 56.943 56.400 0.026 0.000 0.814 68 E CB 0.003 29.714 29.700 0.018 0.000 0.762 68 E HN 0.267 nan 8.360 nan 0.000 0.460 69 I N 1.857 122.452 120.570 0.041 0.000 2.226 69 I HA -0.205 3.965 4.170 0.000 0.000 0.245 69 I C 2.782 178.944 176.117 0.075 0.000 1.100 69 I CA 1.819 63.149 61.300 0.050 0.000 1.374 69 I CB -1.446 36.592 38.000 0.063 0.000 1.057 69 I HN 0.229 nan 8.210 nan 0.000 0.413 70 T N -2.825 111.777 114.554 0.080 0.000 2.995 70 T HA -0.022 4.328 4.350 0.000 0.000 0.269 70 T C 1.981 176.695 174.700 0.023 0.000 1.091 70 T CA 1.218 63.348 62.100 0.051 0.000 1.128 70 T CB -0.226 68.650 68.868 0.014 0.000 0.891 70 T HN 0.107 nan 8.240 nan 0.000 0.492 71 S N 1.330 117.043 115.700 0.022 0.000 2.395 71 S HA 0.305 4.775 4.470 0.000 0.000 0.225 71 S C 2.586 177.193 174.600 0.012 0.000 1.027 71 S CA 0.650 58.856 58.200 0.010 0.000 0.965 71 S CB -0.603 62.601 63.200 0.007 0.000 0.812 71 S HN 0.742 nan 8.310 nan 0.000 0.482 72 A N 1.604 124.434 122.820 0.017 0.000 1.902 72 A HA -0.038 4.282 4.320 0.000 0.000 0.217 72 A C 2.094 179.689 177.584 0.018 0.000 1.181 72 A CA 1.351 53.396 52.037 0.014 0.000 0.623 72 A CB -0.781 18.227 19.000 0.012 0.000 0.818 72 A HN 0.420 nan 8.150 nan 0.000 0.443 73 L N 0.162 121.403 121.223 0.029 0.000 1.955 73 L HA -0.134 4.206 4.340 0.000 0.000 0.213 73 L C 2.284 179.169 176.870 0.025 0.000 1.072 73 L CA 2.775 57.637 54.840 0.036 0.000 0.755 73 L CB -0.870 41.229 42.059 0.066 0.000 0.888 73 L HN 0.240 nan 8.230 nan 0.000 0.432 74 S N -0.520 115.189 115.700 0.015 0.000 2.571 74 S HA -0.022 4.448 4.470 0.000 0.000 0.245 74 S C 1.565 176.170 174.600 0.007 0.000 0.976 74 S CA 0.809 59.013 58.200 0.007 0.000 0.954 74 S CB -0.498 62.699 63.200 -0.006 0.000 0.756 74 S HN 0.684 nan 8.310 nan 0.000 0.535 75 A N 0.282 123.108 122.820 0.009 0.000 2.324 75 A HA 0.427 4.747 4.320 0.000 0.000 0.220 75 A C 0.989 178.578 177.584 0.010 0.000 1.209 75 A CA -0.312 51.729 52.037 0.007 0.000 0.918 75 A CB 0.230 19.233 19.000 0.005 0.000 0.959 75 A HN 0.321 nan 8.150 nan 0.000 0.507 76 S N 1.244 116.953 115.700 0.014 0.000 2.576 76 S HA 0.104 4.574 4.470 0.000 0.000 0.272 76 S C 0.235 174.845 174.600 0.016 0.000 1.352 76 S CA 0.043 58.253 58.200 0.016 0.000 1.021 76 S CB 0.469 63.682 63.200 0.021 0.000 0.887 76 S HN 0.437 nan 8.310 nan 0.000 0.542 77 D N 0.325 120.733 120.400 0.015 0.000 2.346 77 D HA 0.218 4.858 4.640 0.000 0.000 0.206 77 D C 0.796 177.107 176.300 0.019 0.000 1.001 77 D CA 0.462 54.471 54.000 0.014 0.000 0.871 77 D CB 0.257 41.063 40.800 0.010 0.000 0.943 77 D HN 0.590 nan 8.370 nan 0.000 0.518 78 G N 0.329 109.143 108.800 0.023 0.000 2.704 78 G HA2 0.505 4.465 3.960 0.000 0.000 0.293 78 G HA3 0.505 4.465 3.960 0.000 0.000 0.293 78 G C -2.099 172.825 174.900 0.041 0.000 1.421 78 G CA -0.534 44.584 45.100 0.030 0.000 0.870 78 G HN 0.033 nan 8.290 nan 0.000 0.492 79 L N 0.730 121.987 121.223 0.056 0.000 2.401 79 L HA 0.869 5.210 4.340 0.000 0.000 0.266 79 L C -1.156 175.766 176.870 0.086 0.000 0.991 79 L CA -0.876 54.010 54.840 0.077 0.000 0.818 79 L CB 2.439 44.562 42.059 0.107 0.000 1.321 79 L HN 0.422 nan 8.230 nan 0.000 0.413 80 V N 4.974 124.943 119.914 0.092 0.000 2.482 80 V HA 0.597 4.717 4.120 0.000 0.000 0.295 80 V C -0.699 175.479 176.094 0.140 0.000 1.026 80 V CA -0.562 61.795 62.300 0.096 0.000 0.856 80 V CB 1.904 33.763 31.823 0.060 0.000 1.001 80 V HN 0.665 nan 8.190 nan 0.000 0.424 81 V N 2.273 122.306 119.914 0.198 0.000 2.555 81 V HA 1.057 5.177 4.120 0.000 0.000 0.302 81 V C -0.067 176.158 176.094 0.217 0.000 1.038 81 V CA -0.549 61.943 62.300 0.319 0.000 0.887 81 V CB 1.507 33.670 31.823 0.568 0.000 0.991 81 V HN 1.106 nan 8.190 nan 0.000 0.434 82 A N 3.080 126.011 122.820 0.185 0.000 2.435 82 A HA 0.946 5.266 4.320 0.000 0.000 0.304 82 A C -0.334 177.168 177.584 -0.138 0.000 1.064 82 A CA -0.360 51.678 52.037 0.001 0.000 0.727 82 A CB 2.217 21.224 19.000 0.012 0.000 1.284 82 A HN 1.453 nan 8.150 nan 0.000 0.415 83 T N 2.412 116.786 114.554 -0.299 0.000 2.956 83 T HA 0.715 5.065 4.350 0.000 0.000 0.312 83 T C -3.139 171.378 174.700 -0.305 0.000 1.151 83 T CA -1.363 60.494 62.100 -0.405 0.000 1.024 83 T CB 1.957 70.302 68.868 -0.872 0.000 1.140 83 T HN 0.472 nan 8.240 nan 0.000 0.473 84 P HA 0.413 nan 4.420 nan 0.000 0.277 84 P C -0.936 176.123 177.300 -0.402 0.000 1.271 84 P CA -0.433 62.466 63.100 -0.335 0.000 0.795 84 P CB 0.753 32.224 31.700 -0.381 0.000 1.101 85 V N 1.725 121.525 119.914 -0.191 0.000 2.328 85 V HA 0.275 4.395 4.120 0.000 0.000 0.278 85 V C -0.334 175.853 176.094 0.154 0.000 1.021 85 V CA -0.174 62.096 62.300 -0.050 0.000 0.838 85 V CB -0.270 31.635 31.823 0.136 0.000 0.999 85 V HN 0.298 nan 8.190 nan 0.000 0.447 86 F N 4.491 124.452 119.950 0.018 0.000 2.444 86 F HA 0.604 5.132 4.527 0.000 0.000 0.342 86 F C 0.822 176.600 175.800 -0.037 0.000 1.121 86 F CA -1.960 56.044 58.000 0.007 0.000 0.997 86 F CB 1.608 40.629 39.000 0.034 0.000 1.130 86 F HN 0.396 nan 8.300 nan 0.000 0.454 87 K N 2.019 122.497 120.400 0.130 0.000 3.150 87 K HA -0.203 4.117 4.320 0.000 0.000 0.267 87 K C 0.543 177.074 176.600 -0.116 0.000 1.028 87 K CA 0.746 57.035 56.287 0.004 0.000 0.753 87 K CB -1.735 30.785 32.500 0.033 0.000 1.288 87 K HN 1.203 nan 8.250 nan 0.000 0.473 88 A N -1.529 121.126 122.820 -0.275 0.000 2.860 88 A HA -0.247 4.073 4.320 0.000 0.000 0.267 88 A C 0.520 177.925 177.584 -0.299 0.000 1.421 88 A CA 1.879 53.584 52.037 -0.552 0.000 0.831 88 A CB -1.415 17.248 19.000 -0.562 0.000 1.041 88 A HN 1.098 nan 8.150 nan 0.000 0.623 89 S N -2.660 112.933 115.700 -0.178 0.000 2.724 89 S HA 0.650 5.120 4.470 0.000 0.000 0.278 89 S C -0.262 174.272 174.600 -0.110 0.000 1.190 89 S CA -0.062 58.013 58.200 -0.210 0.000 0.860 89 S CB 0.289 63.297 63.200 -0.321 0.000 1.206 89 S HN 1.606 nan 8.310 nan 0.000 0.507 90 Y N 0.703 120.970 120.300 -0.055 0.000 2.330 90 Y HA 0.610 5.160 4.550 0.000 0.000 0.341 90 Y C 0.914 176.786 175.900 -0.046 0.000 1.278 90 Y CA -0.647 57.377 58.100 -0.126 0.000 1.453 90 Y CB -1.155 37.224 38.460 -0.133 0.000 1.342 90 Y HN 0.419 nan 8.280 nan 0.000 0.590 91 T N 1.345 115.989 114.554 0.151 0.000 2.900 91 T HA 0.234 4.584 4.350 0.000 0.000 0.307 91 T C 1.383 176.277 174.700 0.325 0.000 1.065 91 T CA 0.564 62.753 62.100 0.148 0.000 1.105 91 T CB 0.722 69.581 68.868 -0.014 0.000 0.979 91 T HN 0.970 nan 8.240 nan 0.000 0.544 92 G N 1.709 110.687 108.800 0.297 0.000 2.402 92 G HA2 -0.130 3.830 3.960 0.000 0.000 0.216 92 G HA3 -0.130 3.830 3.960 0.000 0.000 0.216 92 G C 1.504 176.532 174.900 0.214 0.000 1.162 92 G CA 0.510 45.760 45.100 0.250 0.000 0.777 92 G HN 0.589 nan 8.290 nan 0.000 0.539 93 L N -0.140 121.212 121.223 0.215 0.000 2.012 93 L HA 0.029 4.369 4.340 0.000 0.000 0.210 93 L C 2.438 179.432 176.870 0.206 0.000 1.073 93 L CA 1.792 56.740 54.840 0.180 0.000 0.748 93 L CB -0.783 41.378 42.059 0.169 0.000 0.891 93 L HN 0.222 nan 8.230 nan 0.000 0.431 94 F N 0.791 120.795 119.950 0.091 0.000 2.046 94 F HA -0.164 4.364 4.527 0.000 0.000 0.297 94 F C 1.843 177.751 175.800 0.180 0.000 1.123 94 F CA 1.576 59.647 58.000 0.118 0.000 1.199 94 F CB -0.408 38.613 39.000 0.034 0.000 0.972 94 F HN 0.086 nan 8.300 nan 0.000 0.474 98 F N 1.986 121.701 119.950 -0.392 0.000 2.293 98 F HA 0.012 4.539 4.527 0.000 0.000 0.297 98 F C 2.007 177.649 175.800 -0.264 0.000 1.089 98 F CA 1.570 59.336 58.000 -0.390 0.000 1.377 98 F CB -0.296 38.523 39.000 -0.302 0.000 1.051 98 F HN -0.069 nan 8.300 nan 0.000 0.511 99 D N 0.287 120.666 120.400 -0.035 0.000 2.218 99 D HA -0.134 4.506 4.640 0.000 0.000 0.204 99 D C 2.333 178.590 176.300 -0.071 0.000 0.976 99 D CA 0.969 54.954 54.000 -0.024 0.000 0.853 99 D CB -0.104 40.690 40.800 -0.009 0.000 0.939 99 D HN 0.182 nan 8.370 nan 0.000 0.481 100 I N 0.911 121.375 120.570 -0.176 0.000 2.546 100 I HA -0.060 4.110 4.170 0.000 0.000 0.255 100 I C 1.262 177.287 176.117 -0.153 0.000 1.163 100 I CA 0.376 61.561 61.300 -0.191 0.000 1.457 100 I CB -0.698 37.099 38.000 -0.337 0.000 1.092 100 I HN -0.061 nan 8.210 nan 0.000 0.434 101 L N 0.841 121.895 121.223 -0.282 0.000 2.464 101 L HA 0.049 4.389 4.340 0.000 0.000 0.264 101 L C 0.446 177.268 176.870 -0.080 0.000 1.199 101 L CA -0.239 54.466 54.840 -0.225 0.000 0.818 101 L CB 0.147 42.011 42.059 -0.324 0.000 1.102 101 L HN 0.065 nan 8.230 nan 0.000 0.473 102 D N 0.149 120.513 120.400 -0.060 0.000 2.357 102 D HA 0.032 4.672 4.640 0.000 0.000 0.242 102 D C 1.148 177.437 176.300 -0.019 0.000 1.153 102 D CA -0.114 53.867 54.000 -0.033 0.000 0.918 102 D CB 1.155 41.931 40.800 -0.041 0.000 1.181 102 D HN 0.559 nan 8.370 nan 0.000 0.435 103 T N 0.448 114.998 114.554 -0.007 0.000 2.653 103 T HA -0.194 4.156 4.350 0.000 0.000 0.268 103 T C 0.880 175.549 174.700 -0.051 0.000 1.035 103 T CA 1.623 63.714 62.100 -0.015 0.000 1.154 103 T CB -0.146 68.711 68.868 -0.019 0.000 0.862 103 T HN 0.530 nan 8.240 nan 0.000 0.441 104 D N 0.189 120.562 120.400 -0.044 0.000 2.738 104 D HA 0.430 5.070 4.640 0.000 0.000 0.246 104 D C 1.133 177.414 176.300 -0.031 0.000 1.270 104 D CA -0.030 53.942 54.000 -0.045 0.000 0.833 104 D CB 0.006 40.780 40.800 -0.043 0.000 1.040 104 D HN 0.336 nan 8.370 nan 0.000 0.487 105 A N 0.124 122.926 122.820 -0.029 0.000 2.067 105 A HA 0.115 4.435 4.320 0.000 0.000 0.217 105 A C 1.778 179.356 177.584 -0.010 0.000 1.156 105 A CA 0.446 52.465 52.037 -0.029 0.000 0.683 105 A CB -0.116 18.852 19.000 -0.054 0.000 0.808 105 A HN 0.376 nan 8.150 nan 0.000 0.455 106 L N -0.129 121.097 121.223 0.005 0.000 3.069 106 L HA 0.115 4.455 4.340 0.000 0.000 0.271 106 L C -0.206 176.676 176.870 0.019 0.000 1.201 106 L CA -0.320 54.538 54.840 0.030 0.000 1.015 106 L CB 0.316 42.423 42.059 0.079 0.000 1.371 106 L HN 0.050 nan 8.230 nan 0.000 0.574 107 T N 1.801 116.352 114.554 -0.004 0.000 2.822 107 T HA 0.330 4.680 4.350 0.000 0.000 0.288 107 T C 0.863 175.562 174.700 -0.002 0.000 0.991 107 T CA 0.975 63.068 62.100 -0.013 0.000 1.176 107 T CB 0.341 69.193 68.868 -0.026 0.000 0.951 107 T HN 0.607 nan 8.240 nan 0.000 0.526 111 T N 1.677 116.263 114.554 0.052 0.000 2.909 111 T HA 0.715 5.065 4.350 0.000 0.000 0.299 111 T C -0.532 174.205 174.700 0.062 0.000 1.073 111 T CA -0.543 61.599 62.100 0.070 0.000 0.999 111 T CB 1.386 70.310 68.868 0.095 0.000 1.098 111 T HN 0.255 nan 8.240 nan 0.000 0.477 112 I N 3.145 123.758 120.570 0.070 0.000 2.436 112 I HA 0.487 4.657 4.170 0.000 0.000 0.289 112 I C -0.298 175.869 176.117 0.083 0.000 1.010 112 I CA -1.085 60.251 61.300 0.060 0.000 1.098 112 I CB 1.456 39.482 38.000 0.043 0.000 1.266 112 I HN 0.575 nan 8.210 nan 0.000 0.434 113 I N 3.642 124.261 120.570 0.081 0.000 2.412 113 I HA 0.938 5.108 4.170 0.000 0.000 0.296 113 I C -0.340 175.828 176.117 0.085 0.000 0.987 113 I CA -0.292 61.064 61.300 0.094 0.000 1.180 113 I CB 1.791 39.844 38.000 0.089 0.000 1.340 113 I HN 0.564 nan 8.210 nan 0.000 0.455 114 A N 4.289 127.150 122.820 0.069 0.000 2.566 114 A HA 1.025 5.345 4.320 0.000 0.000 0.292 114 A C -0.916 176.673 177.584 0.007 0.000 1.112 114 A CA -0.295 51.781 52.037 0.065 0.000 0.707 114 A CB 1.818 20.849 19.000 0.052 0.000 1.302 114 A HN 1.328 nan 8.150 nan 0.000 0.409 115 A N -0.591 122.221 122.820 -0.014 0.000 2.588 115 A HA 0.964 5.285 4.320 0.000 0.000 0.290 115 A C -0.507 176.804 177.584 -0.454 0.000 1.136 115 A CA 0.062 52.029 52.037 -0.117 0.000 0.681 115 A CB 1.276 20.367 19.000 0.150 0.000 1.282 115 A HN 2.068 nan 8.150 nan 0.000 0.421 116 T N -1.451 112.821 114.554 -0.469 0.000 2.885 116 T HA 0.839 5.190 4.350 0.000 0.000 0.322 116 T C -0.977 173.525 174.700 -0.330 0.000 1.387 116 T CA 0.624 62.377 62.100 -0.578 0.000 1.041 116 T CB 1.355 70.062 68.868 -0.268 0.000 1.287 116 T HN 2.590 nan 8.240 nan 0.000 0.491 117 A N 1.327 123.977 122.820 -0.283 0.000 2.483 117 A HA 0.746 5.066 4.320 0.000 0.000 0.294 117 A C 0.966 178.508 177.584 -0.071 0.000 1.077 117 A CA 0.098 52.112 52.037 -0.038 0.000 0.633 117 A CB -0.086 19.022 19.000 0.180 0.000 1.318 117 A HN 1.283 nan 8.150 nan 0.000 0.455 118 G N 0.235 109.027 108.800 -0.013 0.000 2.484 118 G HA2 0.236 4.196 3.960 0.000 0.000 0.215 118 G HA3 0.236 4.196 3.960 0.000 0.000 0.215 118 G C 1.092 175.946 174.900 -0.077 0.000 1.219 118 G CA 1.992 47.057 45.100 -0.059 0.000 0.791 118 G HN 1.940 nan 8.290 nan 0.000 0.550 119 S N -1.074 114.617 115.700 -0.016 0.000 2.758 119 S HA 0.673 5.143 4.470 0.000 0.000 0.292 119 S C 0.745 175.398 174.600 0.088 0.000 1.131 119 S CA 0.175 58.361 58.200 -0.023 0.000 0.997 119 S CB 1.904 65.068 63.200 -0.060 0.000 1.111 119 S HN 0.752 nan 8.310 nan 0.000 0.552 120 A N 0.054 122.895 122.820 0.036 0.000 2.430 120 A HA 0.228 4.548 4.320 0.000 0.000 0.243 120 A C 1.975 179.448 177.584 -0.185 0.000 1.254 120 A CA -0.053 52.018 52.037 0.057 0.000 0.914 120 A CB -0.592 18.429 19.000 0.036 0.000 0.998 120 A HN 0.880 nan 8.150 nan 0.000 0.515 121 R N -0.479 119.892 120.500 -0.216 0.000 2.159 121 R HA -0.172 4.168 4.340 0.000 0.000 0.237 121 R C 0.432 176.488 176.300 -0.407 0.000 1.131 121 R CA 2.003 57.902 56.100 -0.335 0.000 0.982 121 R CB -0.691 29.356 30.300 -0.422 0.000 0.868 121 R HN 0.663 nan 8.270 nan 0.000 0.453 122 H N 0.665 119.615 119.070 -0.201 0.000 2.487 122 H HA 0.153 4.709 4.556 0.000 0.000 0.290 122 H C 1.593 176.573 175.328 -0.580 0.000 1.081 122 H CA 0.159 56.059 56.048 -0.246 0.000 1.116 122 H CB 0.863 30.575 29.762 -0.085 0.000 1.560 122 H HN 0.395 nan 8.280 nan 0.000 0.548 123 S N 0.558 115.736 115.700 -0.871 0.000 2.419 123 S HA -0.166 4.304 4.470 0.000 0.000 0.235 123 S C 1.726 176.010 174.600 -0.526 0.000 1.019 123 S CA 0.860 58.231 58.200 -1.381 0.000 0.982 123 S CB -0.275 62.398 63.200 -0.878 0.000 0.789 123 S HN 0.482 nan 8.310 nan 0.000 0.490 124 L N 1.209 122.290 121.223 -0.237 0.000 2.633 124 L HA 0.081 4.421 4.340 0.000 0.000 0.235 124 L C 2.450 179.356 176.870 0.060 0.000 1.163 124 L CA 0.366 55.201 54.840 -0.008 0.000 0.859 124 L CB -0.437 41.688 42.059 0.110 0.000 0.973 124 L HN 0.327 nan 8.230 nan 0.000 0.451 125 V N 0.125 120.017 119.914 -0.035 0.000 2.594 125 V HA -0.259 3.861 4.120 0.000 0.000 0.253 125 V C 2.195 178.314 176.094 0.042 0.000 1.069 125 V CA 1.482 63.786 62.300 0.006 0.000 1.082 125 V CB -0.013 31.813 31.823 0.004 0.000 0.680 125 V HN 0.378 nan 8.190 nan 0.000 0.469 126 L N -0.298 120.951 121.223 0.044 0.000 1.976 126 L HA -0.140 4.200 4.340 0.000 0.000 0.209 126 L C 2.343 179.217 176.870 0.006 0.000 1.071 126 L CA 2.211 57.086 54.840 0.059 0.000 0.746 126 L CB -0.792 41.315 42.059 0.080 0.000 0.890 126 L HN 0.308 nan 8.230 nan 0.000 0.432 127 D N -1.494 118.867 120.400 -0.064 0.000 2.323 127 D HA -0.100 4.540 4.640 0.000 0.000 0.209 127 D C 1.552 177.641 176.300 -0.352 0.000 0.973 127 D CA 1.080 54.947 54.000 -0.222 0.000 0.874 127 D CB 0.230 40.825 40.800 -0.343 0.000 0.930 127 D HN 0.355 nan 8.370 nan 0.000 0.521 128 Y N -0.323 119.965 120.300 -0.021 0.000 2.467 128 Y HA 0.389 4.939 4.550 0.000 0.000 0.250 128 Y C 1.584 177.453 175.900 -0.051 0.000 1.155 128 Y CA -0.122 57.958 58.100 -0.034 0.000 1.249 128 Y CB 0.712 39.141 38.460 -0.052 0.000 1.146 128 Y HN -0.068 nan 8.280 nan 0.000 0.524 129 A N -1.140 121.718 122.820 0.062 0.000 1.922 129 A HA 0.205 4.525 4.320 0.000 0.000 0.192 129 A C 1.398 179.111 177.584 0.216 0.000 2.007 129 A CA 0.180 52.221 52.037 0.007 0.000 1.054 129 A CB -0.664 18.203 19.000 -0.223 0.000 1.106 129 A HN 0.113 nan 8.150 nan 0.000 0.639 130 L N 0.616 121.971 121.223 0.219 0.000 1.994 130 L HA 0.016 4.356 4.340 0.000 0.000 0.208 130 L C 2.487 179.418 176.870 0.102 0.000 1.071 130 L CA 2.189 57.151 54.840 0.203 0.000 0.745 130 L CB -0.822 41.315 42.059 0.130 0.000 0.892 130 L HN 0.504 nan 8.230 nan 0.000 0.431 131 R N -0.231 120.307 120.500 0.063 0.000 2.115 131 R HA -0.197 4.143 4.340 0.000 0.000 0.239 131 R C -0.420 175.905 176.300 0.040 0.000 1.133 131 R CA 2.180 58.297 56.100 0.029 0.000 0.935 131 R CB -1.408 28.880 30.300 -0.021 0.000 0.853 131 R HN 0.245 nan 8.270 nan 0.000 0.433 132 P HA -0.143 nan 4.420 nan 0.000 0.219 132 P C 0.963 178.326 177.300 0.106 0.000 1.146 132 P CA 0.812 63.954 63.100 0.070 0.000 0.808 132 P CB -0.009 31.731 31.700 0.067 0.000 0.779 133 L N -0.883 120.401 121.223 0.101 0.000 2.005 133 L HA -0.110 4.230 4.340 0.000 0.000 0.207 133 L C 2.014 178.924 176.870 0.068 0.000 1.072 133 L CA 1.947 56.826 54.840 0.066 0.000 0.744 133 L CB -1.434 40.599 42.059 -0.044 0.000 0.895 133 L HN -0.113 nan 8.230 nan 0.000 0.433 134 L N -0.854 120.383 121.223 0.023 0.000 2.083 134 L HA -0.140 4.200 4.340 0.000 0.000 0.209 134 L C 2.514 179.426 176.870 0.071 0.000 1.083 134 L CA 1.572 56.441 54.840 0.049 0.000 0.752 134 L CB -1.500 40.588 42.059 0.049 0.000 0.899 134 L HN 0.335 nan 8.230 nan 0.000 0.433 135 S N -1.416 114.329 115.700 0.074 0.000 2.368 135 S HA -0.149 4.321 4.470 0.000 0.000 0.224 135 S C 0.967 175.610 174.600 0.072 0.000 1.029 135 S CA 0.337 58.574 58.200 0.061 0.000 0.988 135 S CB -0.341 62.893 63.200 0.057 0.000 0.838 135 S HN 0.356 nan 8.310 nan 0.000 0.462 139 A N 0.932 123.763 122.820 0.018 0.000 2.286 139 A HA 0.536 4.856 4.320 0.000 0.000 0.286 139 A C 0.246 177.847 177.584 0.029 0.000 1.097 139 A CA -0.390 51.668 52.037 0.034 0.000 0.821 139 A CB 1.097 20.136 19.000 0.065 0.000 1.076 139 A HN 0.110 nan 8.150 nan 0.000 0.490 140 V N 2.748 122.679 119.914 0.028 0.000 2.334 140 V HA 0.509 4.629 4.120 0.000 0.000 0.267 140 V C -0.475 175.637 176.094 0.030 0.000 1.040 140 V CA -0.367 61.947 62.300 0.023 0.000 0.866 140 V CB 0.380 32.213 31.823 0.016 0.000 1.019 140 V HN 0.561 nan 8.190 nan 0.000 0.468 141 V N 7.975 127.908 119.914 0.030 0.000 2.389 141 V HA 0.257 4.378 4.120 0.000 0.000 0.264 141 V C 0.702 176.811 176.094 0.025 0.000 1.049 141 V CA -0.078 62.243 62.300 0.035 0.000 0.932 141 V CB 1.078 32.923 31.823 0.036 0.000 1.011 141 V HN 0.975 nan 8.190 nan 0.000 0.475 142 V N 4.370 124.299 119.914 0.026 0.000 3.061 142 V HA 0.087 4.207 4.120 0.000 0.000 0.306 142 V C -1.165 174.939 176.094 0.016 0.000 1.118 142 V CA -0.545 61.766 62.300 0.018 0.000 1.231 142 V CB -0.172 31.660 31.823 0.017 0.000 0.956 142 V HN 0.640 nan 8.190 nan 0.000 0.499 143 P HA -0.063 nan 4.420 nan 0.000 0.214 143 P C 0.714 178.022 177.300 0.014 0.000 1.163 143 P CA 1.386 64.490 63.100 0.008 0.000 0.889 143 P CB -0.221 31.482 31.700 0.005 0.000 0.790 144 T N 1.298 115.861 114.554 0.015 0.000 2.775 144 T HA 0.354 4.704 4.350 0.000 0.000 0.281 144 T C 0.763 175.483 174.700 0.033 0.000 0.908 144 T CA -0.180 61.932 62.100 0.021 0.000 1.123 144 T CB -0.108 68.763 68.868 0.006 0.000 0.879 144 T HN 0.029 nan 8.240 nan 0.000 0.547 145 G N 1.784 110.616 108.800 0.054 0.000 2.476 145 G HA2 0.493 4.453 3.960 0.000 0.000 0.269 145 G HA3 0.493 4.453 3.960 0.000 0.000 0.269 145 G C -0.553 174.418 174.900 0.117 0.000 1.195 145 G CA -0.547 44.601 45.100 0.080 0.000 0.843 145 G HN 0.591 nan 8.290 nan 0.000 0.545 146 V N 2.011 122.006 119.914 0.136 0.000 2.293 146 V HA 0.287 4.407 4.120 0.000 0.000 0.275 146 V C -0.955 175.313 176.094 0.290 0.000 1.021 146 V CA -0.602 61.808 62.300 0.183 0.000 0.815 146 V CB 0.712 32.580 31.823 0.075 0.000 1.025 146 V HN 0.585 nan 8.190 nan 0.000 0.448 147 F N 4.648 124.756 119.950 0.263 0.000 2.334 147 F HA 0.725 5.252 4.527 0.000 0.000 0.367 147 F C 0.581 176.487 175.800 0.176 0.000 1.115 147 F CA -0.724 57.384 58.000 0.181 0.000 1.116 147 F CB 0.926 39.983 39.000 0.095 0.000 1.230 147 F HN 0.514 nan 8.300 nan 0.000 0.484 148 A N 5.495 128.069 122.820 -0.410 0.000 2.316 148 A HA 0.694 5.014 4.320 0.000 0.000 0.311 148 A C -0.264 176.933 177.584 -0.645 0.000 1.339 148 A CA -0.244 51.557 52.037 -0.393 0.000 0.960 148 A CB -0.348 18.674 19.000 0.037 0.000 1.152 148 A HN 0.951 nan 8.150 nan 0.000 0.547 149 A N 3.307 125.754 122.820 -0.621 0.000 2.294 149 A HA 0.500 4.820 4.320 0.000 0.000 0.316 149 A C 1.244 178.350 177.584 -0.796 0.000 1.359 149 A CA -0.051 51.700 52.037 -0.475 0.000 0.956 149 A CB -0.242 18.626 19.000 -0.221 0.000 1.155 149 A HN 0.789 nan 8.150 nan 0.000 0.544 150 T N 1.682 115.854 114.554 -0.638 0.000 2.653 150 T HA -0.201 4.150 4.350 0.000 0.000 0.268 150 T C 1.426 175.693 174.700 -0.722 0.000 1.035 150 T CA 2.404 64.070 62.100 -0.725 0.000 1.154 150 T CB -0.197 68.532 68.868 -0.233 0.000 0.862 150 T HN 0.832 nan 8.240 nan 0.000 0.441 151 E N 0.604 120.553 120.200 -0.418 0.000 2.472 151 E HA -0.077 4.273 4.350 0.000 0.000 0.200 151 E C 0.504 176.930 176.600 -0.291 0.000 1.046 151 E CA 0.487 56.725 56.400 -0.271 0.000 0.871 151 E CB 0.078 29.681 29.700 -0.162 0.000 0.806 151 E HN 0.380 nan 8.360 nan 0.000 0.533 152 D N -0.159 119.955 120.400 -0.476 0.000 2.643 152 D HA 0.066 4.706 4.640 0.000 0.000 0.244 152 D C -0.876 175.287 176.300 -0.229 0.000 1.257 152 D CA -0.053 53.754 54.000 -0.322 0.000 0.831 152 D CB 0.022 40.655 40.800 -0.280 0.000 1.043 152 D HN -0.011 nan 8.370 nan 0.000 0.488 153 F N 1.232 121.134 119.950 -0.080 0.000 2.371 153 F HA 0.560 5.087 4.527 0.000 0.000 0.363 153 F C 1.147 176.938 175.800 -0.014 0.000 1.122 153 F CA -1.029 56.944 58.000 -0.045 0.000 1.129 153 F CB 1.425 40.405 39.000 -0.033 0.000 1.173 153 F HN -0.030 nan 8.300 nan 0.000 0.489 154 G N 1.163 110.077 108.800 0.191 0.000 2.542 154 G HA2 0.525 4.485 3.960 0.000 0.000 0.391 154 G HA3 0.525 4.485 3.960 0.000 0.000 0.391 154 G C -0.161 174.785 174.900 0.077 0.000 1.551 154 G CA -0.052 45.115 45.100 0.111 0.000 0.946 154 G HN 1.282 nan 8.290 nan 0.000 0.662 155 G N 3.401 112.240 108.800 0.066 0.000 2.514 155 G HA2 -0.084 3.876 3.960 0.000 0.000 0.265 155 G HA3 -0.084 3.876 3.960 0.000 0.000 0.265 155 G C -0.460 174.474 174.900 0.058 0.000 1.150 155 G CA 1.081 46.212 45.100 0.052 0.000 0.959 155 G HN 1.132 nan 8.290 nan 0.000 0.556 156 P HA 0.044 nan 4.420 nan 0.000 0.212 156 P C 1.643 178.984 177.300 0.068 0.000 1.178 156 P CA 2.031 65.160 63.100 0.049 0.000 0.915 156 P CB -0.215 31.506 31.700 0.035 0.000 0.788 157 E N -0.914 119.324 120.200 0.065 0.000 2.268 157 E HA -0.064 4.286 4.350 0.000 0.000 0.195 157 E C 2.136 178.820 176.600 0.141 0.000 0.995 157 E CA 0.975 57.424 56.400 0.081 0.000 0.836 157 E CB -0.664 29.056 29.700 0.033 0.000 0.763 157 E HN 0.298 nan 8.360 nan 0.000 0.491 158 G N 1.475 110.361 108.800 0.143 0.000 2.425 158 G HA2 -0.171 3.789 3.960 0.000 0.000 0.213 158 G HA3 -0.171 3.789 3.960 0.000 0.000 0.213 158 G C 1.724 176.750 174.900 0.210 0.000 1.201 158 G CA 0.666 45.892 45.100 0.211 0.000 0.799 158 G HN 0.326 nan 8.290 nan 0.000 0.534 159 A N 0.467 123.367 122.820 0.133 0.000 1.917 159 A HA -0.079 4.241 4.320 0.000 0.000 0.219 159 A C 2.225 179.872 177.584 0.106 0.000 1.182 159 A CA 2.125 54.221 52.037 0.098 0.000 0.633 159 A CB -0.428 18.611 19.000 0.065 0.000 0.819 159 A HN 0.306 nan 8.150 nan 0.000 0.448 160 E N -0.956 119.317 120.200 0.123 0.000 2.038 160 E HA -0.188 4.162 4.350 0.000 0.000 0.195 160 E C 1.773 178.464 176.600 0.152 0.000 1.000 160 E CA 1.211 57.681 56.400 0.117 0.000 0.803 160 E CB -0.510 29.261 29.700 0.118 0.000 0.750 160 E HN 0.612 nan 8.360 nan 0.000 0.448 161 F N 2.720 122.709 119.950 0.066 0.000 2.120 161 F HA -0.238 4.289 4.527 0.000 0.000 0.300 161 F C 1.870 177.705 175.800 0.058 0.000 1.095 161 F CA 1.503 59.551 58.000 0.081 0.000 1.249 161 F CB -0.362 38.718 39.000 0.134 0.000 0.995 161 F HN 0.032 nan 8.300 nan 0.000 0.480 162 N N 0.431 119.155 118.700 0.040 0.000 2.289 162 N HA -0.182 4.558 4.740 0.000 0.000 0.184 162 N C 1.810 177.250 175.510 -0.117 0.000 1.016 162 N CA 1.146 54.145 53.050 -0.085 0.000 0.872 162 N CB -0.305 38.182 38.487 0.001 0.000 0.973 162 N HN 0.282 nan 8.380 nan 0.000 0.433 163 K N 1.306 121.670 120.400 -0.061 0.000 2.031 163 K HA 0.049 4.369 4.320 0.000 0.000 0.205 163 K C 2.032 178.579 176.600 -0.089 0.000 1.049 163 K CA 0.626 56.883 56.287 -0.051 0.000 0.939 163 K CB -0.099 32.396 32.500 -0.008 0.000 0.717 163 K HN 0.008 nan 8.250 nan 0.000 0.438 164 R N 0.428 120.861 120.500 -0.111 0.000 2.117 164 R HA -0.143 4.197 4.340 0.000 0.000 0.243 164 R C 2.015 178.190 176.300 -0.208 0.000 1.143 164 R CA 1.818 57.840 56.100 -0.130 0.000 0.968 164 R CB -0.337 29.901 30.300 -0.104 0.000 0.863 164 R HN 0.213 nan 8.270 nan 0.000 0.444 165 I N 0.308 120.670 120.570 -0.347 0.000 2.163 165 I HA -0.218 3.952 4.170 0.000 0.000 0.240 165 I C 2.596 178.619 176.117 -0.156 0.000 1.081 165 I CA 1.249 62.370 61.300 -0.299 0.000 1.353 165 I CB -0.521 37.256 38.000 -0.371 0.000 1.054 165 I HN 0.273 nan 8.210 nan 0.000 0.407 166 A N 0.773 123.515 122.820 -0.129 0.000 1.940 166 A HA -0.264 4.056 4.320 0.000 0.000 0.219 166 A C 2.464 180.013 177.584 -0.058 0.000 1.176 166 A CA 1.829 53.819 52.037 -0.077 0.000 0.631 166 A CB -0.727 18.236 19.000 -0.061 0.000 0.814 166 A HN 0.371 nan 8.150 nan 0.000 0.446 167 R N -0.456 120.008 120.500 -0.061 0.000 2.073 167 R HA -0.093 4.247 4.340 0.000 0.000 0.234 167 R C 2.371 178.651 176.300 -0.034 0.000 1.134 167 R CA 1.450 57.526 56.100 -0.039 0.000 0.952 167 R CB -0.452 29.827 30.300 -0.034 0.000 0.850 167 R HN 0.435 nan 8.270 nan 0.000 0.433 168 A N 0.944 123.735 122.820 -0.047 0.000 1.883 168 A HA -0.155 4.165 4.320 0.000 0.000 0.217 168 A C 2.396 179.965 177.584 -0.025 0.000 1.186 168 A CA 1.908 53.926 52.037 -0.032 0.000 0.624 168 A CB -0.904 18.072 19.000 -0.042 0.000 0.822 168 A HN 0.560 nan 8.150 nan 0.000 0.444 169 A N -0.541 122.257 122.820 -0.036 0.000 1.883 169 A HA 0.051 4.371 4.320 0.000 0.000 0.217 169 A C 2.461 180.034 177.584 -0.017 0.000 1.186 169 A CA 2.180 54.201 52.037 -0.026 0.000 0.624 169 A CB -1.510 17.469 19.000 -0.035 0.000 0.822 169 A HN 0.803 nan 8.150 nan 0.000 0.444 170 G N -0.605 108.184 108.800 -0.020 0.000 2.421 170 G HA2 -0.233 3.727 3.960 0.000 0.000 0.216 170 G HA3 -0.233 3.727 3.960 0.000 0.000 0.216 170 G C 1.398 176.293 174.900 -0.008 0.000 1.171 170 G CA 1.033 46.125 45.100 -0.013 0.000 0.775 170 G HN 0.655 nan 8.290 nan 0.000 0.543 171 E N -0.486 119.709 120.200 -0.007 0.000 2.160 171 E HA -0.105 4.245 4.350 0.000 0.000 0.195 171 E C 2.316 178.917 176.600 0.002 0.000 0.991 171 E CA 0.655 57.054 56.400 -0.002 0.000 0.810 171 E CB -0.099 29.601 29.700 -0.000 0.000 0.742 171 E HN 0.369 nan 8.360 nan 0.000 0.466 172 L N 0.192 121.416 121.223 0.002 0.000 2.127 172 L HA 0.052 4.392 4.340 0.000 0.000 0.203 172 L C 2.127 179.000 176.870 0.005 0.000 1.080 172 L CA 1.495 56.339 54.840 0.007 0.000 0.768 172 L CB -0.396 41.668 42.059 0.009 0.000 0.924 172 L HN 0.020 nan 8.230 nan 0.000 0.444 173 A N -1.331 121.489 122.820 0.000 0.000 1.933 173 A HA -0.179 4.141 4.320 0.000 0.000 0.218 173 A C 2.361 179.946 177.584 0.001 0.000 1.175 173 A CA 1.918 53.955 52.037 -0.000 0.000 0.628 173 A CB -0.905 18.093 19.000 -0.004 0.000 0.814 173 A HN 0.496 nan 8.150 nan 0.000 0.444 174 S N -0.128 115.572 115.700 0.000 0.000 2.359 174 S HA -0.175 4.295 4.470 0.000 0.000 0.223 174 S C 1.760 176.361 174.600 0.002 0.000 1.039 174 S CA 1.757 59.957 58.200 0.001 0.000 1.042 174 S CB -0.454 62.746 63.200 0.000 0.000 0.915 174 S HN 0.386 nan 8.310 nan 0.000 0.439 175 L N 1.204 122.429 121.223 0.004 0.000 2.083 175 L HA -0.020 4.320 4.340 0.000 0.000 0.209 175 L C 2.062 178.936 176.870 0.006 0.000 1.083 175 L CA 1.308 56.152 54.840 0.006 0.000 0.752 175 L CB -0.772 41.292 42.059 0.009 0.000 0.899 175 L HN 0.323 nan 8.230 nan 0.000 0.433 176 I N -0.796 119.778 120.570 0.007 0.000 2.133 176 I HA -0.241 3.929 4.170 0.000 0.000 0.238 176 I C 2.353 178.473 176.117 0.004 0.000 1.074 176 I CA 1.518 62.822 61.300 0.007 0.000 1.342 176 I CB -0.426 37.578 38.000 0.007 0.000 1.053 176 I HN 0.211 nan 8.210 nan 0.000 0.404 177 V N -1.144 118.772 119.914 0.003 0.000 2.913 177 V HA -0.215 3.905 4.120 0.000 0.000 0.260 177 V C 2.141 178.236 176.094 0.001 0.000 1.098 177 V CA 1.917 64.218 62.300 0.001 0.000 1.121 177 V CB -0.881 30.943 31.823 0.000 0.000 0.714 177 V HN 0.568 nan 8.190 nan 0.000 0.487 178 E N 0.939 121.140 120.200 0.002 0.000 2.152 178 E HA -0.114 4.236 4.350 0.000 0.000 0.192 178 E C 0.950 177.551 176.600 0.002 0.000 0.983 178 E CA 0.292 56.693 56.400 0.002 0.000 0.818 178 E CB -0.080 29.621 29.700 0.002 0.000 0.758 178 E HN 0.847 nan 8.360 nan 0.000 0.467 179 E N 0.996 121.198 120.200 0.003 0.000 2.442 179 E HA 0.073 4.423 4.350 0.000 0.000 0.262 179 E C -0.522 176.079 176.600 0.002 0.000 1.004 179 E CA 0.087 56.489 56.400 0.003 0.000 0.928 179 E CB 1.271 30.973 29.700 0.004 0.000 0.937 179 E HN 0.004 nan 8.360 nan 0.000 0.446 180 S N 0.000 115.701 115.700 0.001 0.000 2.498 180 S HA 0.000 4.470 4.470 0.000 0.000 0.327 180 S CA 0.000 58.200 58.200 0.000 0.000 1.107 180 S CB 0.000 63.200 63.200 0.000 0.000 0.593 180 S HN 0.000 nan 8.310 nan 0.000 0.517