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 2ide_1_C DATA FIRST_RESID 9 DATA SEQUENCE GRPRMVDVTE KPETFRTATA EAFVELTEEA LSALEKGGVG KGDPLVVAQL DATA SEQUENCE AGILAAKKTA DLIPLCHPLP LTGVEVRVEL LKAEKRVRIE ATVKTKAETG DATA SEQUENCE VEMEAMTACA VAALTVYDML KAASKGLVIS QVRLLHKAGG KSGEWRR 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 9 G C 0.000 174.895 174.900 -0.009 0.000 0.946 9 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 10 R N 0.418 120.913 120.500 -0.010 0.000 2.528 10 R HA 0.701 5.041 4.340 -0.000 0.000 0.271 10 R C -2.531 173.760 176.300 -0.014 0.000 1.056 10 R CA -1.143 54.950 56.100 -0.011 0.000 1.117 10 R CB -0.072 30.221 30.300 -0.011 0.000 1.085 10 R HN -0.089 nan 8.270 nan 0.000 0.530 11 P HA 0.114 nan 4.420 nan 0.000 0.268 11 P C -1.223 176.061 177.300 -0.026 0.000 1.205 11 P CA -0.196 62.890 63.100 -0.023 0.000 0.771 11 P CB 0.562 32.248 31.700 -0.024 0.000 0.858 12 R N 0.998 121.479 120.500 -0.032 0.000 2.629 12 R HA 0.532 4.872 4.340 -0.000 0.000 0.266 12 R C -1.165 175.100 176.300 -0.058 0.000 1.051 12 R CA -0.859 55.219 56.100 -0.037 0.000 0.895 12 R CB 0.944 31.231 30.300 -0.022 0.000 1.246 12 R HN 0.216 nan 8.270 nan 0.000 0.459 13 M N 3.101 122.649 119.600 -0.086 0.000 2.135 13 M HA 0.172 4.652 4.480 -0.000 0.000 0.345 13 M C -0.359 175.905 176.300 -0.060 0.000 1.340 13 M CA -0.771 54.427 55.300 -0.171 0.000 1.162 13 M CB 1.550 33.990 32.600 -0.265 0.000 1.570 13 M HN 0.433 nan 8.290 nan 0.000 0.454 14 V N 3.027 122.953 119.914 0.020 0.000 2.726 14 V HA -0.161 3.959 4.120 -0.000 0.000 0.304 14 V C 0.520 176.720 176.094 0.177 0.000 1.115 14 V CA 0.474 62.836 62.300 0.103 0.000 1.264 14 V CB -0.221 31.678 31.823 0.126 0.000 0.867 14 V HN 0.680 nan 8.190 nan 0.000 0.498 15 D N 4.522 124.977 120.400 0.092 0.000 2.346 15 D HA 0.195 4.835 4.640 -0.000 0.000 0.260 15 D C 0.552 176.883 176.300 0.051 0.000 1.252 15 D CA -0.039 54.007 54.000 0.077 0.000 0.895 15 D CB 1.175 41.997 40.800 0.037 0.000 1.097 15 D HN 0.431 nan 8.370 nan 0.000 0.489 16 V N 1.069 121.006 119.914 0.038 0.000 3.176 16 V HA 0.149 4.269 4.120 -0.000 0.000 0.332 16 V C 1.621 177.698 176.094 -0.029 0.000 1.414 16 V CA -0.177 62.103 62.300 -0.033 0.000 1.133 16 V CB -0.110 31.626 31.823 -0.145 0.000 1.088 16 V HN 0.390 nan 8.190 nan 0.000 0.473 17 T N 1.741 116.294 114.554 -0.002 0.000 2.685 17 T HA -0.226 4.124 4.350 -0.000 0.000 0.268 17 T C 1.356 176.049 174.700 -0.012 0.000 1.034 17 T CA 2.648 64.747 62.100 -0.002 0.000 1.149 17 T CB -0.220 68.653 68.868 0.007 0.000 0.860 17 T HN 0.739 nan 8.240 nan 0.000 0.449 18 E N 0.368 120.560 120.200 -0.014 0.000 2.445 18 E HA 0.125 4.475 4.350 -0.000 0.000 0.189 18 E C 0.146 176.731 176.600 -0.024 0.000 1.069 18 E CA 0.076 56.466 56.400 -0.016 0.000 0.871 18 E CB 0.245 29.938 29.700 -0.012 0.000 0.991 18 E HN 0.391 nan 8.360 nan 0.000 0.481 19 K N 2.262 122.643 120.400 -0.033 0.000 2.130 19 K HA 0.251 4.571 4.320 -0.000 0.000 0.268 19 K C -2.304 174.269 176.600 -0.045 0.000 0.983 19 K CA -1.991 54.271 56.287 -0.042 0.000 0.893 19 K CB 0.978 33.446 32.500 -0.054 0.000 1.066 19 K HN -0.060 nan 8.250 nan 0.000 0.450 20 P HA 0.067 nan 4.420 nan 0.000 0.274 20 P C -1.018 176.243 177.300 -0.065 0.000 1.231 20 P CA -0.276 62.790 63.100 -0.056 0.000 0.790 20 P CB 0.738 32.399 31.700 -0.064 0.000 0.951 21 E N 0.830 120.992 120.200 -0.063 0.000 2.152 21 E HA 0.279 4.628 4.350 -0.000 0.000 0.285 21 E C 0.150 176.688 176.600 -0.104 0.000 1.043 21 E CA -0.117 56.248 56.400 -0.058 0.000 0.839 21 E CB 0.631 30.313 29.700 -0.030 0.000 1.069 21 E HN 0.491 nan 8.360 nan 0.000 0.399 22 T N -0.358 114.135 114.554 -0.100 0.000 2.916 22 T HA 0.443 4.793 4.350 -0.000 0.000 0.292 22 T C -0.028 174.653 174.700 -0.032 0.000 1.064 22 T CA -0.880 61.104 62.100 -0.194 0.000 1.011 22 T CB 0.541 69.309 68.868 -0.167 0.000 1.152 22 T HN 0.239 nan 8.240 nan 0.000 0.510 23 F N 1.953 121.905 119.950 0.003 0.000 2.602 23 F HA 0.332 4.859 4.527 0.000 0.000 0.385 23 F C 1.433 177.240 175.800 0.011 0.000 1.063 23 F CA -0.683 57.322 58.000 0.009 0.000 1.233 23 F CB 0.492 39.501 39.000 0.015 0.000 1.067 23 F HN 0.152 nan 8.300 nan 0.000 0.564 24 R N 1.762 122.381 120.500 0.198 0.000 2.740 24 R HA 0.591 4.931 4.340 -0.000 0.000 0.282 24 R C -0.584 175.775 176.300 0.098 0.000 0.969 24 R CA -0.827 55.339 56.100 0.110 0.000 0.918 24 R CB 2.002 32.338 30.300 0.061 0.000 1.175 24 R HN 0.605 nan 8.270 nan 0.000 0.464 25 T N -0.458 114.150 114.554 0.089 0.000 2.894 25 T HA 0.782 5.132 4.350 -0.000 0.000 0.309 25 T C -1.816 172.941 174.700 0.096 0.000 1.208 25 T CA -0.431 61.730 62.100 0.101 0.000 1.016 25 T CB 1.603 70.557 68.868 0.144 0.000 1.192 25 T HN 0.688 nan 8.240 nan 0.000 0.491 26 A N 2.201 125.085 122.820 0.106 0.000 2.547 26 A HA 0.759 5.079 4.320 -0.000 0.000 0.297 26 A C -0.773 176.884 177.584 0.123 0.000 1.056 26 A CA -0.660 51.438 52.037 0.103 0.000 0.688 26 A CB 1.900 20.927 19.000 0.046 0.000 1.282 26 A HN 0.763 nan 8.150 nan 0.000 0.400 27 T N 0.929 115.579 114.554 0.160 0.000 2.881 27 T HA 0.789 5.139 4.350 -0.000 0.000 0.290 27 T C -0.211 174.563 174.700 0.122 0.000 1.000 27 T CA 0.251 62.429 62.100 0.131 0.000 0.978 27 T CB 1.637 70.594 68.868 0.149 0.000 0.997 27 T HN 1.717 nan 8.240 nan 0.000 0.443 28 A N 2.590 125.453 122.820 0.071 0.000 2.532 28 A HA 0.967 5.287 4.320 -0.000 0.000 0.290 28 A C -1.000 176.590 177.584 0.011 0.000 1.143 28 A CA -0.898 51.174 52.037 0.059 0.000 0.728 28 A CB 1.688 20.711 19.000 0.038 0.000 1.317 28 A HN 0.893 nan 8.150 nan 0.000 0.414 29 E N -0.493 119.701 120.200 -0.009 0.000 2.413 29 E HA 0.781 5.131 4.350 -0.000 0.000 0.277 29 E C -0.934 175.572 176.600 -0.157 0.000 0.958 29 E CA -0.753 55.572 56.400 -0.125 0.000 0.779 29 E CB 2.065 31.677 29.700 -0.148 0.000 1.278 29 E HN 1.500 nan 8.360 nan 0.000 0.456 30 A N 1.250 123.859 122.820 -0.353 0.000 2.594 30 A HA 0.772 5.092 4.320 -0.000 0.000 0.291 30 A C -1.878 175.388 177.584 -0.529 0.000 1.105 30 A CA -0.795 51.100 52.037 -0.237 0.000 0.694 30 A CB 1.110 20.055 19.000 -0.092 0.000 1.291 30 A HN 0.462 nan 8.150 nan 0.000 0.410 31 F N -0.203 119.761 119.950 0.025 0.000 2.578 31 F HA 0.610 5.137 4.527 -0.000 0.000 0.311 31 F C -0.243 175.575 175.800 0.029 0.000 1.094 31 F CA -0.754 57.261 58.000 0.026 0.000 0.923 31 F CB 2.604 41.618 39.000 0.024 0.000 1.230 31 F HN 0.309 nan 8.300 nan 0.000 0.450 32 V N 2.311 122.352 119.914 0.211 0.000 2.409 32 V HA 0.340 4.460 4.120 -0.000 0.000 0.291 32 V C -0.458 175.722 176.094 0.144 0.000 1.020 32 V CA -0.921 61.468 62.300 0.149 0.000 0.848 32 V CB 1.428 33.322 31.823 0.117 0.000 0.990 32 V HN 0.559 nan 8.190 nan 0.000 0.430 33 E N 5.064 125.336 120.200 0.119 0.000 2.257 33 E HA 0.373 4.723 4.350 -0.000 0.000 0.278 33 E C -0.678 175.969 176.600 0.079 0.000 1.049 33 E CA -0.079 56.373 56.400 0.087 0.000 0.876 33 E CB 1.596 31.334 29.700 0.063 0.000 1.035 33 E HN 0.491 nan 8.360 nan 0.000 0.419 34 L N 2.558 123.819 121.223 0.064 0.000 2.309 34 L HA 0.282 4.622 4.340 -0.000 0.000 0.282 34 L C 1.096 177.988 176.870 0.037 0.000 1.036 34 L CA -0.670 54.200 54.840 0.051 0.000 0.806 34 L CB 1.356 43.442 42.059 0.045 0.000 1.220 34 L HN 0.522 nan 8.230 nan 0.000 0.429 35 T N -2.181 112.392 114.554 0.032 0.000 2.810 35 T HA 0.132 4.482 4.350 -0.000 0.000 0.277 35 T C 0.799 175.509 174.700 0.016 0.000 0.973 35 T CA -0.523 61.590 62.100 0.023 0.000 0.949 35 T CB 1.459 70.340 68.868 0.021 0.000 1.075 35 T HN 0.566 nan 8.240 nan 0.000 0.537 36 E N 0.461 120.668 120.200 0.012 0.000 2.072 36 E HA -0.122 4.228 4.350 -0.000 0.000 0.190 36 E C 2.099 178.702 176.600 0.005 0.000 0.982 36 E CA 1.530 57.935 56.400 0.009 0.000 0.803 36 E CB -0.316 29.388 29.700 0.007 0.000 0.755 36 E HN 0.849 nan 8.360 nan 0.000 0.453 37 E N -0.353 119.848 120.200 0.003 0.000 2.338 37 E HA -0.103 4.247 4.350 -0.000 0.000 0.197 37 E C 1.679 178.275 176.600 -0.006 0.000 1.007 37 E CA 0.912 57.310 56.400 -0.002 0.000 0.849 37 E CB -0.013 29.685 29.700 -0.004 0.000 0.774 37 E HN 0.272 nan 8.360 nan 0.000 0.506 38 A N 1.342 124.161 122.820 -0.003 0.000 1.956 38 A HA 0.085 4.405 4.320 -0.000 0.000 0.212 38 A C 2.080 179.665 177.584 0.001 0.000 1.188 38 A CA 0.132 52.165 52.037 -0.007 0.000 0.675 38 A CB -0.218 18.781 19.000 -0.002 0.000 0.845 38 A HN 0.220 nan 8.150 nan 0.000 0.455 39 L N 0.997 122.225 121.223 0.007 0.000 2.056 39 L HA -0.103 4.237 4.340 -0.000 0.000 0.207 39 L C 2.577 179.450 176.870 0.006 0.000 1.078 39 L CA 2.807 57.653 54.840 0.010 0.000 0.749 39 L CB -0.541 41.526 42.059 0.014 0.000 0.901 39 L HN 0.437 nan 8.230 nan 0.000 0.433 40 S N -0.684 115.017 115.700 0.003 0.000 2.387 40 S HA -0.007 4.463 4.470 -0.000 0.000 0.226 40 S C 2.100 176.699 174.600 -0.002 0.000 1.026 40 S CA 0.611 58.812 58.200 0.001 0.000 0.972 40 S CB -0.904 62.296 63.200 0.000 0.000 0.814 40 S HN 0.482 nan 8.310 nan 0.000 0.477 41 A N 1.796 124.613 122.820 -0.005 0.000 1.930 41 A HA 0.153 4.473 4.320 -0.000 0.000 0.217 41 A C 2.189 179.769 177.584 -0.008 0.000 1.175 41 A CA 1.371 53.402 52.037 -0.009 0.000 0.627 41 A CB -0.780 18.210 19.000 -0.016 0.000 0.815 41 A HN 0.501 nan 8.150 nan 0.000 0.443 42 L N 0.192 121.412 121.223 -0.004 0.000 2.093 42 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 42 L C 2.015 178.886 176.870 0.001 0.000 1.085 42 L CA 2.269 57.108 54.840 -0.001 0.000 0.755 42 L CB -0.624 41.437 42.059 0.004 0.000 0.904 42 L HN 0.499 nan 8.230 nan 0.000 0.435 43 E N -0.119 120.082 120.200 0.002 0.000 2.204 43 E HA -0.223 4.126 4.350 -0.000 0.000 0.194 43 E C 1.695 178.295 176.600 0.001 0.000 0.989 43 E CA 1.174 57.575 56.400 0.003 0.000 0.824 43 E CB -0.060 29.642 29.700 0.004 0.000 0.756 43 E HN 0.637 nan 8.360 nan 0.000 0.477 44 K N -0.597 119.802 120.400 -0.001 0.000 2.444 44 K HA 0.108 4.428 4.320 -0.000 0.000 0.193 44 K C 1.020 177.618 176.600 -0.003 0.000 1.024 44 K CA 0.808 57.093 56.287 -0.002 0.000 1.077 44 K CB 0.647 33.145 32.500 -0.003 0.000 0.833 44 K HN 0.108 nan 8.250 nan 0.000 0.517 45 G N -0.244 108.554 108.800 -0.003 0.000 2.175 45 G HA2 0.020 3.980 3.960 -0.000 0.000 0.182 45 G HA3 0.020 3.980 3.960 -0.000 0.000 0.182 45 G C 0.454 175.350 174.900 -0.007 0.000 1.003 45 G CA -0.415 44.683 45.100 -0.004 0.000 0.666 45 G HN 0.960 nan 8.290 nan 0.000 0.506 46 G N -1.993 106.801 108.800 -0.009 0.000 2.342 46 G HA2 0.293 4.253 3.960 -0.000 0.000 0.220 46 G HA3 0.293 4.253 3.960 -0.000 0.000 0.220 46 G C 0.683 175.573 174.900 -0.017 0.000 1.243 46 G CA 1.157 46.249 45.100 -0.014 0.000 1.083 46 G HN 1.747 nan 8.290 nan 0.000 0.500 47 V N -2.712 117.189 119.914 -0.022 0.000 3.427 47 V HA 0.664 4.784 4.120 -0.000 0.000 0.305 47 V C 1.540 177.622 176.094 -0.020 0.000 1.412 47 V CA 1.389 63.674 62.300 -0.024 0.000 1.086 47 V CB -0.027 31.775 31.823 -0.036 0.000 0.964 47 V HN 2.998 nan 8.190 nan 0.000 0.439 48 G N 1.027 109.817 108.800 -0.016 0.000 2.192 48 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.193 48 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.193 48 G C 0.529 175.421 174.900 -0.012 0.000 0.999 48 G CA 0.210 45.302 45.100 -0.013 0.000 0.659 48 G HN 0.494 nan 8.290 nan 0.000 0.503 49 K N 0.276 120.668 120.400 -0.014 0.000 2.353 49 K HA 0.504 4.824 4.320 -0.000 0.000 0.195 49 K C 1.159 177.753 176.600 -0.009 0.000 1.031 49 K CA 0.555 56.835 56.287 -0.012 0.000 1.079 49 K CB 1.047 33.537 32.500 -0.016 0.000 0.857 49 K HN 1.340 nan 8.250 nan 0.000 0.535 50 G N 1.549 110.343 108.800 -0.009 0.000 2.408 50 G HA2 -0.186 3.773 3.960 -0.000 0.000 0.682 50 G HA3 -0.186 3.773 3.960 -0.000 0.000 0.682 50 G C -1.690 173.206 174.900 -0.006 0.000 1.303 50 G CA -0.956 44.140 45.100 -0.006 0.000 0.966 50 G HN 0.127 nan 8.290 nan 0.000 0.560 51 D N 0.899 121.297 120.400 -0.004 0.000 2.389 51 D HA 0.255 4.895 4.640 -0.000 0.000 0.263 51 D C -0.635 175.664 176.300 -0.002 0.000 1.255 51 D CA -1.057 52.941 54.000 -0.003 0.000 0.914 51 D CB 1.229 42.028 40.800 -0.002 0.000 1.116 51 D HN 0.007 nan 8.370 nan 0.000 0.502 52 P HA -0.145 nan 4.420 nan 0.000 0.215 52 P C 1.659 178.962 177.300 0.004 0.000 1.157 52 P CA 1.014 64.114 63.100 -0.001 0.000 0.874 52 P CB 0.218 31.917 31.700 -0.002 0.000 0.790 53 L N -1.636 119.589 121.223 0.004 0.000 2.093 53 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 53 L C 2.355 179.226 176.870 0.001 0.000 1.085 53 L CA 1.150 55.992 54.840 0.003 0.000 0.755 53 L CB -1.145 40.916 42.059 0.003 0.000 0.904 53 L HN -0.119 nan 8.230 nan 0.000 0.435 54 V N -0.358 119.556 119.914 0.000 0.000 2.307 54 V HA -0.213 3.907 4.120 -0.000 0.000 0.245 54 V C 2.475 178.569 176.094 0.000 0.000 1.045 54 V CA 1.417 63.717 62.300 -0.001 0.000 1.024 54 V CB -0.138 31.685 31.823 -0.001 0.000 0.651 54 V HN 0.184 nan 8.190 nan 0.000 0.449 55 V N 0.317 120.232 119.914 0.001 0.000 2.427 55 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 55 V C 2.663 178.761 176.094 0.005 0.000 1.051 55 V CA 1.889 64.190 62.300 0.003 0.000 1.048 55 V CB -1.083 30.742 31.823 0.003 0.000 0.666 55 V HN 0.549 nan 8.190 nan 0.000 0.456 56 A N -0.784 122.040 122.820 0.006 0.000 1.930 56 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 56 A C 2.260 179.845 177.584 0.001 0.000 1.175 56 A CA 1.705 53.746 52.037 0.008 0.000 0.627 56 A CB -0.494 18.513 19.000 0.011 0.000 0.815 56 A HN 0.492 nan 8.150 nan 0.000 0.443 57 Q N -0.551 119.248 119.800 -0.002 0.000 2.084 57 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 57 Q C 1.997 177.994 176.000 -0.004 0.000 0.978 57 Q CA 1.769 57.568 55.803 -0.006 0.000 0.844 57 Q CB -0.297 28.437 28.738 -0.007 0.000 0.898 57 Q HN 0.527 nan 8.270 nan 0.000 0.426 58 L N 0.712 121.934 121.223 -0.001 0.000 2.109 58 L HA 0.007 4.347 4.340 -0.000 0.000 0.207 58 L C 2.279 179.150 176.870 0.001 0.000 1.086 58 L CA 1.859 56.699 54.840 -0.001 0.000 0.760 58 L CB -0.756 41.303 42.059 0.000 0.000 0.910 58 L HN 0.192 nan 8.230 nan 0.000 0.437 59 A N -0.715 122.107 122.820 0.003 0.000 2.019 59 A HA -0.078 4.242 4.320 -0.000 0.000 0.219 59 A C 2.291 179.876 177.584 0.003 0.000 1.164 59 A CA 1.459 53.499 52.037 0.005 0.000 0.644 59 A CB -1.369 17.637 19.000 0.009 0.000 0.805 59 A HN 0.510 nan 8.150 nan 0.000 0.449 60 G N 0.051 108.850 108.800 -0.000 0.000 2.394 60 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.215 60 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.215 60 G C 1.510 176.408 174.900 -0.002 0.000 1.165 60 G CA 1.011 46.109 45.100 -0.003 0.000 0.784 60 G HN 0.473 nan 8.290 nan 0.000 0.535 61 I N 0.424 120.993 120.570 -0.002 0.000 2.179 61 I HA -0.149 4.021 4.170 -0.000 0.000 0.242 61 I C 2.716 178.834 176.117 0.001 0.000 1.088 61 I CA 0.735 62.035 61.300 -0.000 0.000 1.357 61 I CB -0.240 37.760 38.000 -0.001 0.000 1.051 61 I HN 0.125 nan 8.210 nan 0.000 0.409 62 L N 0.545 121.769 121.223 0.002 0.000 2.046 62 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 62 L C 2.874 179.746 176.870 0.003 0.000 1.077 62 L CA 1.397 56.239 54.840 0.003 0.000 0.747 62 L CB -0.759 41.302 42.059 0.003 0.000 0.896 62 L HN 0.240 nan 8.230 nan 0.000 0.432 63 A N 0.055 122.876 122.820 0.003 0.000 1.940 63 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 63 A C 2.550 180.136 177.584 0.003 0.000 1.176 63 A CA 1.778 53.816 52.037 0.003 0.000 0.631 63 A CB -0.750 18.251 19.000 0.002 0.000 0.814 63 A HN 0.413 nan 8.150 nan 0.000 0.446 64 A N -0.145 122.677 122.820 0.003 0.000 1.908 64 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 64 A C 2.099 179.687 177.584 0.007 0.000 1.181 64 A CA 1.856 53.896 52.037 0.005 0.000 0.627 64 A CB -0.426 18.578 19.000 0.006 0.000 0.818 64 A HN 0.554 nan 8.150 nan 0.000 0.445 65 K N -0.500 119.904 120.400 0.006 0.000 2.217 65 K HA -0.040 4.279 4.320 -0.000 0.000 0.202 65 K C 1.273 177.877 176.600 0.007 0.000 1.051 65 K CA 1.179 57.471 56.287 0.008 0.000 0.952 65 K CB -0.053 32.450 32.500 0.006 0.000 0.736 65 K HN 0.408 nan 8.250 nan 0.000 0.453 66 K N 0.207 120.611 120.400 0.005 0.000 2.417 66 K HA 0.074 4.394 4.320 -0.000 0.000 0.196 66 K C 1.391 177.993 176.600 0.003 0.000 1.023 66 K CA 0.179 56.468 56.287 0.004 0.000 1.122 66 K CB 0.468 32.970 32.500 0.003 0.000 0.850 66 K HN 0.001 nan 8.250 nan 0.000 0.521 67 T N 1.417 115.974 114.554 0.005 0.000 2.665 67 T HA -0.230 4.120 4.350 -0.000 0.000 0.268 67 T C 2.027 176.729 174.700 0.003 0.000 1.035 67 T CA 1.733 63.835 62.100 0.004 0.000 1.151 67 T CB -0.186 68.687 68.868 0.008 0.000 0.862 67 T HN 0.363 nan 8.240 nan 0.000 0.438 68 A N 1.061 123.885 122.820 0.006 0.000 2.070 68 A HA -0.119 4.201 4.320 -0.000 0.000 0.220 68 A C 2.022 179.601 177.584 -0.007 0.000 1.159 68 A CA 1.877 53.915 52.037 0.002 0.000 0.656 68 A CB -0.583 18.423 19.000 0.010 0.000 0.800 68 A HN 0.515 nan 8.150 nan 0.000 0.453 69 D N -0.992 119.406 120.400 -0.004 0.000 2.289 69 D HA 0.053 4.693 4.640 -0.000 0.000 0.207 69 D C 1.664 177.959 176.300 -0.008 0.000 0.966 69 D CA 0.619 54.615 54.000 -0.006 0.000 0.868 69 D CB 0.007 40.806 40.800 -0.003 0.000 0.943 69 D HN 0.441 nan 8.370 nan 0.000 0.514 70 L N -0.233 120.985 121.223 -0.008 0.000 2.316 70 L HA 0.193 4.533 4.340 -0.000 0.000 0.207 70 L C 0.268 177.131 176.870 -0.012 0.000 1.070 70 L CA 0.083 54.917 54.840 -0.009 0.000 0.820 70 L CB 0.341 42.396 42.059 -0.006 0.000 0.992 70 L HN -0.008 nan 8.230 nan 0.000 0.466 71 I N 1.058 121.619 120.570 -0.014 0.000 2.291 71 I HA 0.193 4.363 4.170 -0.000 0.000 0.290 71 I C -1.442 174.659 176.117 -0.027 0.000 1.050 71 I CA -2.376 58.913 61.300 -0.018 0.000 1.245 71 I CB 0.429 38.421 38.000 -0.014 0.000 1.405 71 I HN -0.198 nan 8.210 nan 0.000 0.478 72 P HA -0.190 nan 4.420 nan 0.000 0.219 72 P C 1.401 178.665 177.300 -0.060 0.000 1.161 72 P CA 1.692 64.768 63.100 -0.039 0.000 0.909 72 P CB 0.267 31.947 31.700 -0.033 0.000 0.793 73 L N -2.493 118.690 121.223 -0.067 0.000 2.629 73 L HA 0.136 4.476 4.340 -0.000 0.000 0.230 73 L C 1.003 177.783 176.870 -0.151 0.000 1.151 73 L CA -0.555 54.219 54.840 -0.109 0.000 0.924 73 L CB -0.498 41.510 42.059 -0.084 0.000 1.137 73 L HN 0.053 nan 8.230 nan 0.000 0.457 74 C N 0.667 119.913 119.300 -0.090 0.000 2.644 74 C HA 0.181 4.641 4.460 -0.000 0.000 0.417 74 C C 0.781 175.722 174.990 -0.082 0.000 1.304 74 C CA -0.359 58.634 59.018 -0.043 0.000 2.035 74 C CB -0.346 27.393 27.740 -0.001 0.000 2.673 74 C HN 0.367 nan 8.230 nan 0.000 0.602 75 H N 5.160 124.224 119.070 -0.010 0.000 2.610 75 H HA 0.333 4.889 4.556 -0.000 0.000 0.336 75 H C -1.872 173.454 175.328 -0.004 0.000 1.087 75 H CA -0.751 55.293 56.048 -0.007 0.000 1.405 75 H CB 0.351 30.109 29.762 -0.007 0.000 1.460 75 H HN 0.575 nan 8.280 nan 0.000 0.538 76 P HA 0.136 nan 4.420 nan 0.000 0.282 76 P C -0.883 176.458 177.300 0.068 0.000 1.274 76 P CA 0.004 63.140 63.100 0.061 0.000 0.770 76 P CB 0.896 32.617 31.700 0.036 0.000 0.867 77 L N 5.122 126.375 121.223 0.051 0.000 2.371 77 L HA 0.576 4.916 4.340 -0.000 0.000 0.262 77 L C -2.158 174.729 176.870 0.029 0.000 1.006 77 L CA -2.272 52.592 54.840 0.040 0.000 0.818 77 L CB 2.497 44.578 42.059 0.036 0.000 1.354 77 L HN 0.255 nan 8.230 nan 0.000 0.415 78 P HA 0.365 nan 4.420 nan 0.000 0.286 78 P C -1.318 175.996 177.300 0.023 0.000 1.269 78 P CA -0.330 62.784 63.100 0.023 0.000 0.787 78 P CB 1.227 32.940 31.700 0.023 0.000 0.920 79 L N 2.702 123.936 121.223 0.019 0.000 2.309 79 L HA 0.335 4.675 4.340 -0.000 0.000 0.282 79 L C 1.637 178.515 176.870 0.013 0.000 1.036 79 L CA -0.387 54.463 54.840 0.018 0.000 0.806 79 L CB 1.568 43.635 42.059 0.014 0.000 1.220 79 L HN 0.465 nan 8.230 nan 0.000 0.429 80 T N -2.292 112.269 114.554 0.012 0.000 3.040 80 T HA 0.342 4.692 4.350 -0.000 0.000 0.250 80 T C 0.559 175.253 174.700 -0.009 0.000 1.058 80 T CA 0.110 62.210 62.100 0.001 0.000 0.988 80 T CB 0.507 69.372 68.868 -0.004 0.000 0.993 80 T HN 0.724 nan 8.240 nan 0.000 0.519 81 G N 0.101 108.899 108.800 -0.003 0.000 2.733 81 G HA2 0.527 4.487 3.960 -0.000 0.000 0.297 81 G HA3 0.527 4.487 3.960 -0.000 0.000 0.297 81 G C -2.057 172.844 174.900 0.001 0.000 1.452 81 G CA -0.582 44.515 45.100 -0.006 0.000 0.940 81 G HN 0.284 nan 8.290 nan 0.000 0.547 82 V N 1.673 121.586 119.914 -0.001 0.000 2.697 82 V HA 0.566 4.686 4.120 -0.000 0.000 0.300 82 V C -1.134 174.959 176.094 -0.002 0.000 1.115 82 V CA -0.922 61.380 62.300 0.002 0.000 0.912 82 V CB 1.860 33.684 31.823 0.002 0.000 1.024 82 V HN 0.750 nan 8.190 nan 0.000 0.431 83 E N 3.080 123.279 120.200 -0.001 0.000 2.248 83 E HA 0.755 5.104 4.350 -0.000 0.000 0.267 83 E C -1.444 175.152 176.600 -0.006 0.000 0.877 83 E CA -0.550 55.847 56.400 -0.005 0.000 0.759 83 E CB 3.076 32.773 29.700 -0.006 0.000 1.182 83 E HN 0.402 nan 8.360 nan 0.000 0.418 84 V N 2.998 122.906 119.914 -0.010 0.000 2.686 84 V HA 0.473 4.593 4.120 -0.000 0.000 0.306 84 V C -0.448 175.635 176.094 -0.018 0.000 1.065 84 V CA -0.798 61.493 62.300 -0.015 0.000 0.894 84 V CB 2.177 33.992 31.823 -0.013 0.000 1.004 84 V HN 0.492 nan 8.190 nan 0.000 0.424 85 R N 2.988 123.472 120.500 -0.026 0.000 2.439 85 R HA 0.770 5.110 4.340 -0.000 0.000 0.310 85 R C -1.570 174.707 176.300 -0.038 0.000 0.955 85 R CA -0.630 55.454 56.100 -0.027 0.000 0.853 85 R CB 2.409 32.693 30.300 -0.027 0.000 1.171 85 R HN 0.490 nan 8.270 nan 0.000 0.449 86 V N 3.828 123.726 119.914 -0.027 0.000 2.376 86 V HA 0.265 4.385 4.120 -0.000 0.000 0.287 86 V C -0.264 175.822 176.094 -0.014 0.000 1.015 86 V CA -0.664 61.620 62.300 -0.027 0.000 0.834 86 V CB 1.339 33.152 31.823 -0.018 0.000 1.001 86 V HN 0.820 nan 8.190 nan 0.000 0.428 87 E N 5.098 125.291 120.200 -0.012 0.000 2.312 87 E HA 0.634 4.984 4.350 -0.000 0.000 0.267 87 E C -1.362 175.251 176.600 0.022 0.000 0.894 87 E CA -0.980 55.423 56.400 0.005 0.000 0.773 87 E CB 3.085 32.790 29.700 0.007 0.000 1.241 87 E HN 0.467 nan 8.360 nan 0.000 0.432 88 L N 3.367 124.606 121.223 0.026 0.000 2.265 88 L HA 0.315 4.655 4.340 -0.000 0.000 0.288 88 L C -0.783 176.113 176.870 0.044 0.000 1.058 88 L CA -0.794 54.068 54.840 0.037 0.000 0.809 88 L CB 0.537 42.613 42.059 0.027 0.000 1.179 88 L HN 0.629 nan 8.230 nan 0.000 0.429 89 L N 6.947 128.208 121.223 0.063 0.000 2.475 89 L HA 0.162 4.502 4.340 -0.000 0.000 0.253 89 L C 1.446 178.344 176.870 0.047 0.000 1.137 89 L CA -0.614 54.263 54.840 0.062 0.000 1.058 89 L CB 0.433 42.548 42.059 0.094 0.000 1.382 89 L HN 0.680 nan 8.230 nan 0.000 0.416 90 K N 1.271 121.691 120.400 0.034 0.000 2.107 90 K HA -0.260 4.060 4.320 -0.000 0.000 0.211 90 K C 1.648 178.260 176.600 0.021 0.000 1.049 90 K CA 1.902 58.204 56.287 0.025 0.000 0.927 90 K CB -0.720 31.791 32.500 0.019 0.000 0.714 90 K HN 0.463 nan 8.250 nan 0.000 0.452 91 A N 1.480 124.312 122.820 0.020 0.000 2.019 91 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 91 A C 1.688 179.279 177.584 0.012 0.000 1.164 91 A CA 1.554 53.599 52.037 0.014 0.000 0.644 91 A CB -0.283 18.724 19.000 0.012 0.000 0.805 91 A HN 0.605 nan 8.150 nan 0.000 0.449 92 E N -1.009 119.201 120.200 0.018 0.000 2.481 92 E HA 0.117 4.467 4.350 -0.000 0.000 0.198 92 E C -0.436 176.176 176.600 0.019 0.000 1.027 92 E CA -0.221 56.186 56.400 0.011 0.000 0.900 92 E CB 0.127 29.831 29.700 0.007 0.000 0.993 92 E HN 0.475 nan 8.360 nan 0.000 0.482 93 K N 0.993 121.409 120.400 0.027 0.000 3.148 93 K HA -0.217 4.102 4.320 -0.000 0.000 0.267 93 K C -0.374 176.255 176.600 0.048 0.000 0.996 93 K CA 0.467 56.773 56.287 0.032 0.000 0.737 93 K CB -1.008 31.506 32.500 0.023 0.000 1.308 93 K HN 0.086 nan 8.250 nan 0.000 0.470 94 R N -0.228 120.313 120.500 0.068 0.000 2.725 94 R HA 0.492 4.832 4.340 -0.000 0.000 0.277 94 R C -1.045 175.334 176.300 0.132 0.000 0.987 94 R CA -0.845 55.323 56.100 0.112 0.000 0.901 94 R CB 2.244 32.622 30.300 0.130 0.000 1.207 94 R HN -0.027 nan 8.270 nan 0.000 0.463 95 V N 3.348 123.350 119.914 0.147 0.000 2.370 95 V HA 0.430 4.549 4.120 -0.000 0.000 0.283 95 V C -0.117 176.035 176.094 0.096 0.000 1.023 95 V CA -0.610 61.749 62.300 0.100 0.000 0.857 95 V CB 1.444 33.306 31.823 0.063 0.000 0.985 95 V HN 0.602 nan 8.190 nan 0.000 0.443 96 R N 5.077 125.598 120.500 0.035 0.000 2.346 96 R HA 0.727 5.067 4.340 -0.000 0.000 0.311 96 R C -1.312 174.863 176.300 -0.208 0.000 0.983 96 R CA -0.500 55.495 56.100 -0.175 0.000 0.880 96 R CB 1.067 31.337 30.300 -0.051 0.000 1.100 96 R HN 0.681 nan 8.270 nan 0.000 0.453 97 I N 2.639 123.005 120.570 -0.341 0.000 2.509 97 I HA 0.352 4.521 4.170 -0.000 0.000 0.293 97 I C -0.514 175.472 176.117 -0.217 0.000 1.020 97 I CA -0.567 60.609 61.300 -0.206 0.000 1.088 97 I CB 2.123 40.032 38.000 -0.151 0.000 1.267 97 I HN 0.640 nan 8.210 nan 0.000 0.430 98 E N 4.721 124.847 120.200 -0.123 0.000 2.314 98 E HA 0.841 5.191 4.350 -0.000 0.000 0.272 98 E C -1.821 174.752 176.600 -0.045 0.000 0.884 98 E CA -0.856 55.493 56.400 -0.084 0.000 0.753 98 E CB 2.372 32.035 29.700 -0.061 0.000 1.213 98 E HN 0.714 nan 8.360 nan 0.000 0.432 99 A N 2.542 125.348 122.820 -0.024 0.000 2.455 99 A HA 0.653 4.973 4.320 -0.000 0.000 0.300 99 A C -1.107 176.484 177.584 0.013 0.000 1.040 99 A CA -0.560 51.473 52.037 -0.008 0.000 0.697 99 A CB 2.232 21.226 19.000 -0.010 0.000 1.265 99 A HN 0.448 nan 8.150 nan 0.000 0.407 100 T N 1.506 116.070 114.554 0.016 0.000 2.841 100 T HA 0.589 4.939 4.350 -0.000 0.000 0.285 100 T C -0.839 173.877 174.700 0.027 0.000 0.991 100 T CA -0.298 61.822 62.100 0.032 0.000 0.966 100 T CB 1.312 70.198 68.868 0.030 0.000 0.962 100 T HN 0.612 nan 8.240 nan 0.000 0.438 101 V N 4.005 123.940 119.914 0.035 0.000 2.680 101 V HA 0.634 4.754 4.120 -0.000 0.000 0.309 101 V C -0.311 175.804 176.094 0.035 0.000 1.052 101 V CA -0.904 61.413 62.300 0.027 0.000 0.908 101 V CB 2.144 33.981 31.823 0.023 0.000 1.001 101 V HN 0.744 nan 8.190 nan 0.000 0.431 102 K N 1.340 121.756 120.400 0.027 0.000 2.443 102 K HA 0.870 5.190 4.320 -0.000 0.000 0.251 102 K C -0.825 175.794 176.600 0.032 0.000 0.972 102 K CA -0.681 55.625 56.287 0.032 0.000 0.833 102 K CB 2.460 34.970 32.500 0.016 0.000 1.317 102 K HN 0.756 nan 8.250 nan 0.000 0.441 103 T N 0.011 114.595 114.554 0.051 0.000 2.700 103 T HA 0.291 4.640 4.350 -0.000 0.000 0.307 103 T C -1.991 172.774 174.700 0.108 0.000 1.580 103 T CA -0.832 61.303 62.100 0.058 0.000 0.992 103 T CB 1.149 70.043 68.868 0.043 0.000 1.577 103 T HN 0.461 nan 8.240 nan 0.000 0.496 104 K N 1.502 121.969 120.400 0.112 0.000 2.575 104 K HA 0.753 5.073 4.320 -0.000 0.000 0.236 104 K C -0.794 175.848 176.600 0.069 0.000 0.976 104 K CA -0.659 55.721 56.287 0.156 0.000 0.985 104 K CB 1.400 34.027 32.500 0.213 0.000 1.198 104 K HN 0.745 nan 8.250 nan 0.000 0.464 105 A N 1.945 124.786 122.820 0.035 0.000 2.515 105 A HA 0.373 4.693 4.320 -0.000 0.000 0.299 105 A C -0.553 177.008 177.584 -0.039 0.000 1.179 105 A CA -0.682 51.351 52.037 -0.006 0.000 0.656 105 A CB 0.755 19.749 19.000 -0.011 0.000 1.306 105 A HN 0.524 nan 8.150 nan 0.000 0.459 106 E N 0.032 120.191 120.200 -0.069 0.000 2.489 106 E HA 0.245 4.595 4.350 -0.000 0.000 0.193 106 E C -0.222 176.297 176.600 -0.136 0.000 1.057 106 E CA 1.044 57.387 56.400 -0.096 0.000 0.866 106 E CB 0.374 30.013 29.700 -0.101 0.000 0.916 106 E HN 0.526 nan 8.360 nan 0.000 0.500 107 T N -0.770 113.698 114.554 -0.144 0.000 2.868 107 T HA 0.563 4.913 4.350 -0.000 0.000 0.306 107 T C 0.221 174.872 174.700 -0.083 0.000 1.224 107 T CA -0.668 61.337 62.100 -0.158 0.000 1.012 107 T CB 1.769 70.442 68.868 -0.326 0.000 1.221 107 T HN 0.111 nan 8.240 nan 0.000 0.499 108 G N 0.058 108.821 108.800 -0.061 0.000 2.606 108 G HA2 0.446 4.406 3.960 -0.000 0.000 0.252 108 G HA3 0.446 4.406 3.960 -0.000 0.000 0.252 108 G C 0.653 175.544 174.900 -0.015 0.000 1.206 108 G CA -0.394 44.687 45.100 -0.032 0.000 0.861 108 G HN 0.983 nan 8.290 nan 0.000 0.561 109 V N -1.530 118.383 119.914 -0.002 0.000 2.982 109 V HA 0.304 4.424 4.120 -0.000 0.000 0.368 109 V C 1.082 177.178 176.094 0.004 0.000 1.350 109 V CA -0.156 62.149 62.300 0.008 0.000 1.251 109 V CB -0.136 31.699 31.823 0.020 0.000 1.284 109 V HN 0.605 nan 8.190 nan 0.000 0.533 110 E N 0.544 120.735 120.200 -0.015 0.000 2.110 110 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 110 E C 1.969 178.559 176.600 -0.017 0.000 0.988 110 E CA 1.621 58.006 56.400 -0.026 0.000 0.804 110 E CB -0.251 29.406 29.700 -0.071 0.000 0.745 110 E HN 0.428 nan 8.360 nan 0.000 0.458 111 M N 0.407 119.999 119.600 -0.013 0.000 2.159 111 M HA -0.110 4.370 4.480 -0.000 0.000 0.263 111 M C 1.818 178.118 176.300 0.000 0.000 1.063 111 M CA 1.429 56.724 55.300 -0.007 0.000 1.110 111 M CB -0.723 31.876 32.600 -0.001 0.000 1.374 111 M HN 0.003 nan 8.290 nan 0.000 0.411 112 E N 0.569 120.773 120.200 0.006 0.000 2.077 112 E HA -0.061 4.289 4.350 -0.000 0.000 0.193 112 E C 2.156 178.761 176.600 0.008 0.000 0.989 112 E CA 1.692 58.097 56.400 0.009 0.000 0.800 112 E CB -0.422 29.286 29.700 0.014 0.000 0.746 112 E HN 0.497 nan 8.360 nan 0.000 0.452 113 A N 0.503 123.329 122.820 0.011 0.000 1.873 113 A HA -0.167 4.153 4.320 -0.000 0.000 0.215 113 A C 2.105 179.694 177.584 0.007 0.000 1.186 113 A CA 1.424 53.470 52.037 0.014 0.000 0.616 113 A CB -0.347 18.670 19.000 0.029 0.000 0.823 113 A HN 0.126 nan 8.150 nan 0.000 0.442 114 M N -0.366 119.237 119.600 0.004 0.000 2.086 114 M HA -0.109 4.371 4.480 -0.000 0.000 0.261 114 M C 2.220 178.518 176.300 -0.003 0.000 1.067 114 M CA 2.058 57.358 55.300 0.000 0.000 1.116 114 M CB -1.833 30.763 32.600 -0.006 0.000 1.348 114 M HN 0.447 nan 8.290 nan 0.000 0.407 115 T N 1.177 115.729 114.554 -0.003 0.000 2.746 115 T HA -0.059 4.291 4.350 -0.000 0.000 0.267 115 T C 1.924 176.621 174.700 -0.004 0.000 1.039 115 T CA 1.563 63.660 62.100 -0.004 0.000 1.142 115 T CB -0.357 68.510 68.868 -0.002 0.000 0.866 115 T HN 0.482 nan 8.240 nan 0.000 0.444 116 A N 0.713 123.531 122.820 -0.003 0.000 1.883 116 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 116 A C 2.717 180.294 177.584 -0.012 0.000 1.186 116 A CA 1.704 53.738 52.037 -0.005 0.000 0.624 116 A CB -1.370 17.628 19.000 -0.004 0.000 0.822 116 A HN 0.635 nan 8.150 nan 0.000 0.444 117 C N -1.210 118.080 119.300 -0.017 0.000 2.453 117 C HA 0.088 4.548 4.460 -0.000 0.000 0.277 117 C C 3.347 178.323 174.990 -0.023 0.000 1.262 117 C CA 0.754 59.753 59.018 -0.031 0.000 1.718 117 C CB -1.354 26.362 27.740 -0.041 0.000 2.031 117 C HN 0.710 nan 8.230 nan 0.000 0.480 118 A N 0.211 123.023 122.820 -0.013 0.000 1.902 118 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 118 A C 2.240 179.821 177.584 -0.004 0.000 1.181 118 A CA 2.132 54.164 52.037 -0.008 0.000 0.623 118 A CB -0.641 18.354 19.000 -0.008 0.000 0.818 118 A HN 0.388 nan 8.150 nan 0.000 0.443 119 V N -0.369 119.543 119.914 -0.002 0.000 2.548 119 V HA -0.141 3.979 4.120 -0.000 0.000 0.249 119 V C 2.978 179.078 176.094 0.010 0.000 1.055 119 V CA 1.576 63.879 62.300 0.005 0.000 1.065 119 V CB -1.064 30.762 31.823 0.004 0.000 0.681 119 V HN 0.595 nan 8.190 nan 0.000 0.462 120 A N 0.262 123.084 122.820 0.003 0.000 1.933 120 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 120 A C 2.422 180.015 177.584 0.014 0.000 1.175 120 A CA 1.974 54.013 52.037 0.003 0.000 0.628 120 A CB -0.681 18.312 19.000 -0.011 0.000 0.814 120 A HN 0.541 nan 8.150 nan 0.000 0.444 121 A N -0.253 122.573 122.820 0.011 0.000 1.898 121 A HA -0.015 4.305 4.320 -0.000 0.000 0.216 121 A C 2.144 179.767 177.584 0.064 0.000 1.181 121 A CA 1.423 53.478 52.037 0.029 0.000 0.620 121 A CB -0.591 18.418 19.000 0.015 0.000 0.819 121 A HN 0.464 nan 8.150 nan 0.000 0.442 122 L N -0.649 120.602 121.223 0.047 0.000 2.083 122 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 122 L C 2.701 179.645 176.870 0.124 0.000 1.083 122 L CA 1.698 56.581 54.840 0.071 0.000 0.752 122 L CB -0.724 41.353 42.059 0.031 0.000 0.899 122 L HN 0.349 nan 8.230 nan 0.000 0.433 123 T N -0.906 113.694 114.554 0.078 0.000 2.857 123 T HA -0.112 4.238 4.350 -0.000 0.000 0.266 123 T C 2.012 176.753 174.700 0.068 0.000 1.048 123 T CA 1.000 63.139 62.100 0.065 0.000 1.139 123 T CB -0.090 68.800 68.868 0.035 0.000 0.874 123 T HN 0.051 nan 8.240 nan 0.000 0.455 124 V N 0.660 120.618 119.914 0.073 0.000 2.343 124 V HA -0.187 3.933 4.120 -0.000 0.000 0.247 124 V C 2.011 178.152 176.094 0.079 0.000 1.051 124 V CA 1.604 63.941 62.300 0.062 0.000 1.036 124 V CB -0.707 31.155 31.823 0.064 0.000 0.654 124 V HN 0.510 nan 8.190 nan 0.000 0.451 125 Y N 1.440 121.746 120.300 0.009 0.000 2.145 125 Y HA -0.276 4.274 4.550 -0.000 0.000 0.286 125 Y C 2.360 178.265 175.900 0.008 0.000 1.145 125 Y CA 2.216 60.322 58.100 0.011 0.000 1.148 125 Y CB -0.414 38.053 38.460 0.012 0.000 0.981 125 Y HN 0.420 nan 8.280 nan 0.000 0.507 126 D N -0.602 119.848 120.400 0.083 0.000 2.149 126 D HA -0.195 4.445 4.640 -0.000 0.000 0.198 126 D C 1.793 178.051 176.300 -0.070 0.000 0.990 126 D CA 1.653 55.654 54.000 0.002 0.000 0.839 126 D CB -0.082 40.755 40.800 0.063 0.000 0.948 126 D HN 0.258 nan 8.370 nan 0.000 0.460 127 M N -0.419 119.155 119.600 -0.043 0.000 2.619 127 M HA 0.103 4.583 4.480 -0.000 0.000 0.251 127 M C 1.041 177.298 176.300 -0.071 0.000 1.106 127 M CA 0.683 55.957 55.300 -0.044 0.000 1.086 127 M CB 0.006 32.596 32.600 -0.017 0.000 1.465 127 M HN 0.196 nan 8.290 nan 0.000 0.506 128 L N -1.774 119.375 121.223 -0.125 0.000 3.217 128 L HA 0.135 4.475 4.340 -0.000 0.000 0.288 128 L C 1.908 178.647 176.870 -0.219 0.000 1.202 128 L CA -0.095 54.667 54.840 -0.130 0.000 1.027 128 L CB 0.141 42.147 42.059 -0.088 0.000 1.427 128 L HN 0.108 nan 8.230 nan 0.000 0.600 129 K N 1.688 121.876 120.400 -0.353 0.000 2.089 129 K HA -0.249 4.071 4.320 -0.000 0.000 0.210 129 K C 2.050 178.512 176.600 -0.229 0.000 1.048 129 K CA 1.887 57.892 56.287 -0.471 0.000 0.926 129 K CB 0.007 32.234 32.500 -0.456 0.000 0.714 129 K HN 0.348 nan 8.250 nan 0.000 0.448 130 A N 0.567 123.300 122.820 -0.146 0.000 1.940 130 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 130 A C 2.260 179.803 177.584 -0.070 0.000 1.176 130 A CA 1.975 53.961 52.037 -0.086 0.000 0.631 130 A CB -0.706 18.257 19.000 -0.062 0.000 0.814 130 A HN 0.498 nan 8.150 nan 0.000 0.446 131 A N -1.690 121.085 122.820 -0.075 0.000 1.970 131 A HA 0.347 4.667 4.320 -0.000 0.000 0.216 131 A C 0.985 178.541 177.584 -0.046 0.000 1.170 131 A CA 1.247 53.253 52.037 -0.051 0.000 0.645 131 A CB -0.039 18.935 19.000 -0.043 0.000 0.816 131 A HN 0.429 nan 8.150 nan 0.000 0.447 132 S N -1.283 114.375 115.700 -0.071 0.000 2.706 132 S HA 0.312 4.782 4.470 -0.000 0.000 0.270 132 S C -0.142 174.420 174.600 -0.062 0.000 1.163 132 S CA -0.674 57.501 58.200 -0.043 0.000 1.042 132 S CB 1.707 64.898 63.200 -0.015 0.000 1.079 132 S HN 0.377 nan 8.310 nan 0.000 0.474 133 K N 1.504 121.897 120.400 -0.013 0.000 2.296 133 K HA 0.076 4.396 4.320 -0.000 0.000 0.200 133 K C 1.746 178.452 176.600 0.176 0.000 1.048 133 K CA 0.742 57.058 56.287 0.048 0.000 0.966 133 K CB 0.063 32.597 32.500 0.057 0.000 0.754 133 K HN 0.639 nan 8.250 nan 0.000 0.466 134 G N 0.925 109.796 108.800 0.119 0.000 3.181 134 G HA2 0.079 4.039 3.960 -0.000 0.000 0.219 134 G HA3 0.079 4.039 3.960 -0.000 0.000 0.219 134 G C 0.169 175.162 174.900 0.155 0.000 1.182 134 G CA -0.322 44.854 45.100 0.127 0.000 0.791 134 G HN 0.041 nan 8.290 nan 0.000 0.537 135 L N 0.968 122.330 121.223 0.233 0.000 2.485 135 L HA 0.191 4.531 4.340 -0.000 0.000 0.275 135 L C -0.047 176.955 176.870 0.219 0.000 1.207 135 L CA -0.095 54.883 54.840 0.229 0.000 0.855 135 L CB 1.204 43.422 42.059 0.265 0.000 1.114 135 L HN -0.158 nan 8.230 nan 0.000 0.485 136 V N 4.185 124.175 119.914 0.127 0.000 2.555 136 V HA 0.371 4.491 4.120 -0.000 0.000 0.302 136 V C 0.205 176.338 176.094 0.065 0.000 1.038 136 V CA -0.730 61.607 62.300 0.062 0.000 0.887 136 V CB 2.223 34.072 31.823 0.044 0.000 0.991 136 V HN 0.393 nan 8.190 nan 0.000 0.434 137 I N 4.023 124.605 120.570 0.020 0.000 2.395 137 I HA 0.347 4.517 4.170 -0.000 0.000 0.289 137 I C 0.911 177.061 176.117 0.055 0.000 1.023 137 I CA 0.608 61.933 61.300 0.042 0.000 1.350 137 I CB 1.373 39.371 38.000 -0.003 0.000 1.409 137 I HN 0.880 nan 8.210 nan 0.000 0.507 138 S N 6.439 122.201 115.700 0.104 0.000 2.589 138 S HA 0.394 4.864 4.470 -0.000 0.000 0.272 138 S C -0.198 174.479 174.600 0.128 0.000 1.096 138 S CA -0.869 57.387 58.200 0.093 0.000 0.985 138 S CB 0.107 63.360 63.200 0.088 0.000 1.278 138 S HN 0.564 nan 8.310 nan 0.000 0.528 139 Q N 0.254 120.144 119.800 0.150 0.000 2.348 139 Q HA 0.203 4.543 4.340 -0.000 0.000 0.331 139 Q C -1.028 175.085 176.000 0.189 0.000 1.099 139 Q CA 0.090 55.997 55.803 0.173 0.000 1.021 139 Q CB -0.264 28.596 28.738 0.203 0.000 1.166 139 Q HN 0.398 nan 8.270 nan 0.000 0.393 140 V N 3.696 123.676 119.914 0.110 0.000 2.443 140 V HA 0.549 4.669 4.120 -0.000 0.000 0.293 140 V C -0.173 175.967 176.094 0.075 0.000 1.021 140 V CA -0.703 61.637 62.300 0.067 0.000 0.848 140 V CB 1.172 33.015 31.823 0.032 0.000 0.998 140 V HN 0.875 nan 8.190 nan 0.000 0.424 141 R N 4.321 124.874 120.500 0.088 0.000 2.680 141 R HA 0.621 4.961 4.340 -0.000 0.000 0.269 141 R C -1.778 174.594 176.300 0.119 0.000 1.026 141 R CA -0.951 55.213 56.100 0.106 0.000 0.889 141 R CB 1.987 32.376 30.300 0.148 0.000 1.241 141 R HN 0.529 nan 8.270 nan 0.000 0.463 142 L N 3.078 124.380 121.223 0.132 0.000 2.397 142 L HA 0.184 4.524 4.340 -0.000 0.000 0.271 142 L C 0.483 177.569 176.870 0.359 0.000 1.148 142 L CA -0.119 54.829 54.840 0.180 0.000 0.825 142 L CB 1.001 43.093 42.059 0.054 0.000 1.117 142 L HN 0.769 nan 8.230 nan 0.000 0.456 143 L N 2.686 124.108 121.223 0.332 0.000 2.547 143 L HA 0.176 4.516 4.340 -0.000 0.000 0.218 143 L C -0.063 177.022 176.870 0.357 0.000 1.048 143 L CA -0.144 54.873 54.840 0.294 0.000 0.859 143 L CB 0.272 42.438 42.059 0.179 0.000 1.128 143 L HN 0.627 nan 8.230 nan 0.000 0.483 144 H N 0.041 119.282 119.070 0.284 0.000 3.037 144 H HA 0.520 5.075 4.556 -0.000 0.000 0.355 144 H C -1.345 174.152 175.328 0.280 0.000 1.263 144 H CA -0.913 55.294 56.048 0.265 0.000 1.129 144 H CB 1.922 31.753 29.762 0.115 0.000 1.861 144 H HN -0.193 nan 8.280 nan 0.000 0.546 145 K N 2.983 123.058 120.400 -0.541 0.000 2.578 145 K HA 0.730 5.050 4.320 -0.000 0.000 0.269 145 K C -2.195 174.146 176.600 -0.431 0.000 0.941 145 K CA -0.280 55.827 56.287 -0.300 0.000 0.847 145 K CB 1.945 34.413 32.500 -0.054 0.000 1.397 145 K HN 0.808 nan 8.250 nan 0.000 0.422 146 A N 0.747 123.474 122.820 -0.154 0.000 2.608 146 A HA 0.771 5.091 4.320 -0.000 0.000 0.292 146 A C 0.207 177.813 177.584 0.036 0.000 1.066 146 A CA 0.273 52.294 52.037 -0.027 0.000 0.676 146 A CB 1.131 20.180 19.000 0.083 0.000 1.277 146 A HN 1.263 nan 8.150 nan 0.000 0.413 147 G N -0.547 108.280 108.800 0.044 0.000 2.697 147 G HA2 0.275 4.235 3.960 -0.000 0.000 0.200 147 G HA3 0.275 4.235 3.960 -0.000 0.000 0.200 147 G C 1.120 176.024 174.900 0.007 0.000 1.106 147 G CA 0.698 45.824 45.100 0.043 0.000 0.748 147 G HN 2.120 nan 8.290 nan 0.000 0.503 148 G N 0.120 108.917 108.800 -0.005 0.000 2.494 148 G HA2 0.493 4.453 3.960 -0.000 0.000 0.270 148 G HA3 0.493 4.453 3.960 -0.000 0.000 0.270 148 G C 0.994 175.885 174.900 -0.015 0.000 1.423 148 G CA 0.717 45.805 45.100 -0.020 0.000 1.055 148 G HN 0.474 nan 8.290 nan 0.000 0.536 149 K N -0.337 120.051 120.400 -0.020 0.000 2.020 149 K HA -0.139 4.181 4.320 -0.000 0.000 0.212 149 K C 2.748 179.347 176.600 -0.001 0.000 1.050 149 K CA 2.021 58.300 56.287 -0.013 0.000 0.929 149 K CB -0.316 32.174 32.500 -0.017 0.000 0.714 149 K HN 0.397 nan 8.250 nan 0.000 0.443 150 S N 0.376 116.077 115.700 0.002 0.000 2.595 150 S HA 0.067 4.537 4.470 -0.000 0.000 0.235 150 S C 1.215 175.838 174.600 0.038 0.000 0.974 150 S CA 0.155 58.367 58.200 0.021 0.000 0.942 150 S CB -0.795 62.416 63.200 0.019 0.000 0.766 150 S HN 0.556 nan 8.310 nan 0.000 0.536 151 G N 1.834 110.650 108.800 0.027 0.000 2.575 151 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.267 151 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.267 151 G C -0.362 174.568 174.900 0.050 0.000 1.264 151 G CA 0.103 45.225 45.100 0.037 0.000 0.935 151 G HN 0.639 nan 8.290 nan 0.000 0.568 152 E N -0.483 119.752 120.200 0.058 0.000 2.384 152 E HA 0.357 4.707 4.350 -0.000 0.000 0.266 152 E C -0.624 176.036 176.600 0.101 0.000 1.012 152 E CA -0.337 56.095 56.400 0.052 0.000 0.901 152 E CB 0.359 30.114 29.700 0.092 0.000 0.967 152 E HN 0.594 nan 8.360 nan 0.000 0.435 153 W N 4.519 125.731 121.300 -0.146 0.000 2.785 153 W HA 0.416 5.076 4.660 -0.000 0.000 0.333 153 W C -1.146 175.341 176.519 -0.054 0.000 1.062 153 W CA -0.711 56.582 57.345 -0.086 0.000 1.233 153 W CB 1.184 30.589 29.460 -0.091 0.000 1.413 153 W HN 0.432 nan 8.180 nan 0.000 0.489 154 R N 4.431 124.454 120.500 -0.795 0.000 2.621 154 R HA 0.420 4.760 4.340 -0.000 0.000 0.292 154 R C 0.115 175.654 176.300 -1.269 0.000 0.969 154 R CA -1.217 54.482 56.100 -0.667 0.000 0.887 154 R CB 2.582 32.712 30.300 -0.284 0.000 1.180 154 R HN 0.593 nan 8.270 nan 0.000 0.450 155 R N 0.000 119.949 120.500 -0.919 0.000 2.786 155 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 155 R CA 0.000 55.707 56.100 -0.654 0.000 0.921 155 R CB 0.000 30.233 30.300 -0.111 0.000 0.687 155 R HN 0.000 nan 8.270 nan 0.000 0.535