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 1g8k_1_D DATA FIRST_RESID 1 DATA SEQUENCE RTTLAYPATA VSVAKNLAAN EPVSFTYPDT SSPCVAVKLG APVPGGVGPD DATA SEQUENCE DDIVAYSVLC THMGcPTSYD SSSKTFSCPc HFTEFDAEKA GQMICGEATA DATA SEQUENCE DLPRVLLRYD AASDALTAVG VDGLIYGRQA NVI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.298 176.300 -0.003 0.000 0.893 1 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 1 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 2 T N -2.506 112.050 114.554 0.004 0.000 3.022 2 T HA 0.094 4.442 4.350 -0.002 0.000 0.250 2 T C 0.721 175.427 174.700 0.011 0.000 1.060 2 T CA 0.773 62.877 62.100 0.006 0.000 1.013 2 T CB 0.090 68.965 68.868 0.011 0.000 0.982 2 T HN 0.739 nan 8.240 nan 0.000 0.508 3 T N 0.728 115.292 114.554 0.016 0.000 2.925 3 T HA 0.708 5.057 4.350 -0.002 0.000 0.285 3 T C -0.013 174.683 174.700 -0.007 0.000 1.021 3 T CA -1.048 61.072 62.100 0.032 0.000 1.042 3 T CB 1.214 70.121 68.868 0.064 0.000 1.037 3 T HN 0.219 nan 8.240 nan 0.000 0.481 4 L N 1.375 122.575 121.223 -0.038 0.000 2.453 4 L HA 0.539 4.878 4.340 -0.002 0.000 0.261 4 L C 0.827 177.580 176.870 -0.196 0.000 1.179 4 L CA -1.129 53.589 54.840 -0.204 0.000 0.813 4 L CB 0.621 42.407 42.059 -0.455 0.000 1.110 4 L HN 0.941 nan 8.230 nan 0.000 0.466 5 A N 2.687 125.372 122.820 -0.224 0.000 2.621 5 A HA 0.416 4.735 4.320 -0.002 0.000 0.329 5 A C -0.909 176.579 177.584 -0.160 0.000 1.458 5 A CA -0.288 51.681 52.037 -0.112 0.000 1.052 5 A CB -0.576 18.379 19.000 -0.075 0.000 1.142 5 A HN 0.506 nan 8.150 nan 0.000 0.523 6 Y N 2.516 122.822 120.300 0.010 0.000 2.299 6 Y HA 0.405 4.953 4.550 -0.002 0.000 0.326 6 Y C -1.511 174.427 175.900 0.063 0.000 1.164 6 Y CA -1.518 56.593 58.100 0.018 0.000 1.234 6 Y CB 0.543 39.061 38.460 0.097 0.000 1.219 6 Y HN 0.527 nan 8.280 nan 0.000 0.497 7 P HA 0.342 nan 4.420 nan 0.000 0.274 7 P C -1.400 176.102 177.300 0.337 0.000 1.246 7 P CA -0.664 62.561 63.100 0.210 0.000 0.795 7 P CB 0.788 32.582 31.700 0.157 0.000 1.006 8 A N 0.753 123.702 122.820 0.215 0.000 2.267 8 A HA 0.555 4.874 4.320 -0.002 0.000 0.315 8 A C -0.344 177.321 177.584 0.134 0.000 1.297 8 A CA -0.263 51.864 52.037 0.149 0.000 0.865 8 A CB -0.074 18.969 19.000 0.072 0.000 1.165 8 A HN 0.418 nan 8.150 nan 0.000 0.513 9 T N 2.539 117.166 114.554 0.121 0.000 2.791 9 T HA 0.557 4.906 4.350 -0.002 0.000 0.288 9 T C 0.415 175.084 174.700 -0.052 0.000 0.999 9 T CA 0.018 62.179 62.100 0.102 0.000 0.952 9 T CB 1.276 70.331 68.868 0.312 0.000 0.938 9 T HN 1.007 nan 8.240 nan 0.000 0.444 10 A N 3.239 126.035 122.820 -0.041 0.000 2.511 10 A HA 0.425 4.744 4.320 -0.002 0.000 0.242 10 A C 1.121 178.608 177.584 -0.161 0.000 1.069 10 A CA -0.267 51.713 52.037 -0.095 0.000 0.763 10 A CB 0.151 19.119 19.000 -0.053 0.000 1.001 10 A HN 0.737 nan 8.150 nan 0.000 0.498 11 V N 1.686 121.443 119.914 -0.261 0.000 2.602 11 V HA 0.269 4.388 4.120 -0.002 0.000 0.235 11 V C 1.101 177.068 176.094 -0.212 0.000 1.087 11 V CA 1.649 63.712 62.300 -0.394 0.000 1.117 11 V CB 0.224 31.643 31.823 -0.673 0.000 0.820 11 V HN 1.011 nan 8.190 nan 0.000 0.490 12 S N -1.837 113.765 115.700 -0.162 0.000 2.656 12 S HA 0.443 4.911 4.470 -0.002 0.000 0.265 12 S C -1.537 173.029 174.600 -0.056 0.000 1.132 12 S CA 0.016 58.163 58.200 -0.088 0.000 0.819 12 S CB 1.402 64.556 63.200 -0.077 0.000 1.119 12 S HN 0.551 nan 8.310 nan 0.000 0.476 13 V N 1.356 121.256 119.914 -0.023 0.000 2.743 13 V HA 0.877 4.996 4.120 -0.002 0.000 0.301 13 V C 1.499 177.607 176.094 0.024 0.000 1.057 13 V CA 0.352 62.662 62.300 0.016 0.000 1.006 13 V CB 0.564 32.399 31.823 0.020 0.000 1.024 13 V HN 1.301 nan 8.190 nan 0.000 0.473 14 A N 1.725 124.591 122.820 0.077 0.000 1.930 14 A HA -0.069 4.250 4.320 -0.002 0.000 0.217 14 A C 1.999 179.569 177.584 -0.022 0.000 1.175 14 A CA 1.658 53.697 52.037 0.003 0.000 0.627 14 A CB -0.622 18.333 19.000 -0.074 0.000 0.815 14 A HN 0.934 nan 8.150 nan 0.000 0.443 15 K N -0.219 120.185 120.400 0.008 0.000 2.362 15 K HA -0.075 4.244 4.320 -0.002 0.000 0.200 15 K C 1.023 177.619 176.600 -0.007 0.000 1.046 15 K CA 1.007 57.291 56.287 -0.004 0.000 0.952 15 K CB -0.129 32.378 32.500 0.011 0.000 0.753 15 K HN 0.362 nan 8.250 nan 0.000 0.466 16 N N 0.365 119.061 118.700 -0.007 0.000 2.457 16 N HA -0.024 4.715 4.740 -0.002 0.000 0.180 16 N C -0.185 175.317 175.510 -0.013 0.000 1.050 16 N CA 0.467 53.512 53.050 -0.008 0.000 0.906 16 N CB 0.063 38.544 38.487 -0.008 0.000 0.968 16 N HN -0.022 nan 8.380 nan 0.000 0.445 17 L N 0.911 122.121 121.223 -0.022 0.000 2.367 17 L HA 0.339 4.678 4.340 -0.002 0.000 0.275 17 L C 0.472 177.331 176.870 -0.018 0.000 1.129 17 L CA -0.578 54.248 54.840 -0.023 0.000 0.839 17 L CB 0.545 42.581 42.059 -0.038 0.000 1.133 17 L HN -0.023 nan 8.230 nan 0.000 0.453 18 A N 3.225 126.040 122.820 -0.008 0.000 2.304 18 A HA 0.774 5.092 4.320 -0.002 0.000 0.301 18 A C 0.151 177.736 177.584 0.001 0.000 1.132 18 A CA -0.403 51.633 52.037 -0.002 0.000 0.819 18 A CB 0.545 19.548 19.000 0.006 0.000 1.094 18 A HN 0.858 nan 8.150 nan 0.000 0.492 19 A N 2.187 125.009 122.820 0.004 0.000 2.561 19 A HA 0.342 4.660 4.320 -0.002 0.000 0.251 19 A C 0.960 178.563 177.584 0.031 0.000 1.062 19 A CA 0.766 52.810 52.037 0.012 0.000 0.761 19 A CB -0.784 18.222 19.000 0.010 0.000 0.986 19 A HN 1.698 nan 8.150 nan 0.000 0.510 20 N N -0.487 118.240 118.700 0.045 0.000 2.714 20 N HA -0.179 4.560 4.740 -0.002 0.000 0.250 20 N C -0.475 175.096 175.510 0.101 0.000 1.117 20 N CA 1.643 54.750 53.050 0.096 0.000 0.719 20 N CB -0.810 37.744 38.487 0.110 0.000 1.081 20 N HN 0.824 nan 8.380 nan 0.000 0.557 21 E N 0.709 120.934 120.200 0.042 0.000 2.121 21 E HA 0.356 4.705 4.350 -0.002 0.000 0.255 21 E C -2.412 174.185 176.600 -0.004 0.000 0.906 21 E CA -2.136 54.286 56.400 0.038 0.000 0.745 21 E CB 0.820 30.537 29.700 0.028 0.000 1.155 21 E HN 0.199 nan 8.360 nan 0.000 0.424 22 P HA -0.008 nan 4.420 nan 0.000 0.267 22 P C -0.589 176.719 177.300 0.013 0.000 1.200 22 P CA -0.177 62.871 63.100 -0.088 0.000 0.772 22 P CB 1.009 32.599 31.700 -0.182 0.000 0.855 23 V N 2.853 122.798 119.914 0.051 0.000 2.417 23 V HA 0.202 4.320 4.120 -0.002 0.000 0.291 23 V C 0.493 176.712 176.094 0.208 0.000 1.024 23 V CA -0.313 62.048 62.300 0.101 0.000 0.861 23 V CB 1.619 33.483 31.823 0.068 0.000 0.985 23 V HN 0.563 nan 8.190 nan 0.000 0.436 24 S N 5.465 121.277 115.700 0.186 0.000 2.554 24 S HA 0.846 5.314 4.470 -0.002 0.000 0.278 24 S C -0.596 174.195 174.600 0.318 0.000 1.242 24 S CA -0.339 57.979 58.200 0.197 0.000 1.051 24 S CB 0.744 64.010 63.200 0.109 0.000 0.986 24 S HN 0.666 nan 8.310 nan 0.000 0.502 25 F N -1.150 118.827 119.950 0.045 0.000 2.741 25 F HA 0.696 5.222 4.527 -0.003 0.000 0.311 25 F C -0.622 175.222 175.800 0.074 0.000 1.149 25 F CA -1.176 56.854 58.000 0.050 0.000 0.930 25 F CB 0.749 39.772 39.000 0.038 0.000 1.312 25 F HN 0.468 nan 8.300 nan 0.000 0.450 26 T N -0.284 114.351 114.554 0.136 0.000 2.855 26 T HA 0.729 5.077 4.350 -0.002 0.000 0.281 26 T C -1.605 173.221 174.700 0.210 0.000 1.007 26 T CA -0.641 61.471 62.100 0.021 0.000 1.009 26 T CB 1.661 70.557 68.868 0.047 0.000 0.983 26 T HN 1.136 nan 8.240 nan 0.000 0.455 27 Y N 3.154 123.415 120.300 -0.064 0.000 2.465 27 Y HA 0.413 4.962 4.550 -0.002 0.000 0.323 27 Y C -2.589 173.324 175.900 0.022 0.000 1.191 27 Y CA -1.854 56.284 58.100 0.063 0.000 1.082 27 Y CB 2.398 40.979 38.460 0.202 0.000 1.334 27 Y HN 0.488 nan 8.280 nan 0.000 0.449 28 P HA 0.127 nan 4.420 nan 0.000 0.257 28 P C -1.183 175.943 177.300 -0.289 0.000 1.281 28 P CA 0.814 63.410 63.100 -0.841 0.000 0.826 28 P CB 0.465 31.741 31.700 -0.707 0.000 1.237 29 D N -3.310 117.003 120.400 -0.145 0.000 2.643 29 D HA 0.092 4.730 4.640 -0.002 0.000 0.283 29 D C 0.799 177.088 176.300 -0.020 0.000 1.242 29 D CA -0.535 53.428 54.000 -0.062 0.000 0.863 29 D CB -0.189 40.568 40.800 -0.073 0.000 1.382 29 D HN -0.274 nan 8.370 nan 0.000 0.444 30 T N -2.736 111.816 114.554 -0.003 0.000 3.098 30 T HA -0.017 4.332 4.350 -0.002 0.000 0.266 30 T C 1.072 175.771 174.700 -0.002 0.000 1.145 30 T CA 0.851 62.956 62.100 0.009 0.000 1.092 30 T CB -0.433 68.444 68.868 0.016 0.000 0.908 30 T HN 0.237 nan 8.240 nan 0.000 0.526 31 S N 0.824 116.516 115.700 -0.014 0.000 2.577 31 S HA 0.307 4.776 4.470 -0.002 0.000 0.219 31 S C 0.695 175.287 174.600 -0.014 0.000 0.962 31 S CA -0.378 57.815 58.200 -0.011 0.000 0.921 31 S CB 0.160 63.352 63.200 -0.013 0.000 0.789 31 S HN 0.502 nan 8.310 nan 0.000 0.497 32 S N 3.979 119.661 115.700 -0.030 0.000 2.516 32 S HA 0.368 4.836 4.470 -0.002 0.000 0.268 32 S C -2.882 171.671 174.600 -0.079 0.000 1.251 32 S CA -1.834 56.340 58.200 -0.044 0.000 1.153 32 S CB 0.543 63.708 63.200 -0.057 0.000 1.009 32 S HN 0.079 nan 8.310 nan 0.000 0.479 33 P HA 0.390 nan 4.420 nan 0.000 0.280 33 P C -0.669 176.499 177.300 -0.220 0.000 1.244 33 P CA -0.312 62.712 63.100 -0.126 0.000 0.784 33 P CB 0.653 32.316 31.700 -0.063 0.000 0.913 34 C N 2.164 121.220 119.300 -0.407 0.000 3.154 34 C HA 0.685 5.144 4.460 -0.002 0.000 0.312 34 C C -0.208 174.537 174.990 -0.409 0.000 1.349 34 C CA -0.461 58.220 59.018 -0.561 0.000 1.518 34 C CB 2.298 29.307 27.740 -1.219 0.000 1.934 34 C HN 0.359 nan 8.230 nan 0.000 0.462 35 V N 1.300 121.136 119.914 -0.131 0.000 2.686 35 V HA 0.797 4.915 4.120 -0.002 0.000 0.306 35 V C -0.143 176.162 176.094 0.351 0.000 1.065 35 V CA -0.161 62.248 62.300 0.181 0.000 0.894 35 V CB 1.809 33.797 31.823 0.276 0.000 1.004 35 V HN 1.145 nan 8.190 nan 0.000 0.424 36 A N 3.751 126.805 122.820 0.390 0.000 2.340 36 A HA 0.956 5.274 4.320 -0.002 0.000 0.331 36 A C -1.093 176.528 177.584 0.061 0.000 1.140 36 A CA -0.712 51.457 52.037 0.220 0.000 0.801 36 A CB 1.977 21.032 19.000 0.091 0.000 1.234 36 A HN 1.204 nan 8.150 nan 0.000 0.469 37 V N 2.018 121.939 119.914 0.011 0.000 2.777 37 V HA 0.473 4.592 4.120 -0.002 0.000 0.306 37 V C -0.660 175.420 176.094 -0.024 0.000 1.112 37 V CA -0.765 61.499 62.300 -0.060 0.000 0.917 37 V CB 1.915 33.593 31.823 -0.241 0.000 1.018 37 V HN 0.976 nan 8.190 nan 0.000 0.426 38 K N 5.950 126.334 120.400 -0.027 0.000 2.310 38 K HA 0.387 4.706 4.320 -0.002 0.000 0.290 38 K C 0.577 177.181 176.600 0.007 0.000 1.077 38 K CA -0.415 55.858 56.287 -0.022 0.000 0.922 38 K CB 0.916 33.395 32.500 -0.036 0.000 1.057 38 K HN 0.817 nan 8.250 nan 0.000 0.479 39 L N 3.308 124.547 121.223 0.028 0.000 2.217 39 L HA -0.027 4.312 4.340 -0.002 0.000 0.211 39 L C 1.517 178.413 176.870 0.043 0.000 1.107 39 L CA 1.224 56.101 54.840 0.061 0.000 0.783 39 L CB -0.245 41.863 42.059 0.082 0.000 0.919 39 L HN 1.156 nan 8.230 nan 0.000 0.442 40 G N -0.687 108.124 108.800 0.018 0.000 2.213 40 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.236 40 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.236 40 G C 0.184 175.088 174.900 0.007 0.000 0.991 40 G CA -0.069 45.037 45.100 0.010 0.000 0.629 40 G HN 0.624 nan 8.290 nan 0.000 0.517 41 A N 0.479 123.307 122.820 0.013 0.000 2.488 41 A HA 0.840 5.159 4.320 -0.002 0.000 0.298 41 A C -2.790 174.802 177.584 0.013 0.000 1.044 41 A CA -1.056 50.988 52.037 0.011 0.000 0.693 41 A CB 2.030 21.041 19.000 0.017 0.000 1.272 41 A HN 0.202 nan 8.150 nan 0.000 0.402 42 P HA 0.291 nan 4.420 nan 0.000 0.266 42 P C -0.221 177.091 177.300 0.021 0.000 1.195 42 P CA 0.323 63.426 63.100 0.006 0.000 0.768 42 P CB 0.715 32.415 31.700 0.000 0.000 0.838 43 V N -0.169 119.760 119.914 0.025 0.000 2.925 43 V HA 0.587 4.706 4.120 -0.002 0.000 0.311 43 V C -2.866 173.247 176.094 0.032 0.000 1.104 43 V CA -3.195 59.130 62.300 0.040 0.000 0.954 43 V CB 1.390 33.254 31.823 0.068 0.000 1.022 43 V HN 0.224 nan 8.190 nan 0.000 0.427 44 P HA 0.340 nan 4.420 nan 0.000 0.262 44 P C 1.054 178.368 177.300 0.024 0.000 1.182 44 P CA 1.881 64.997 63.100 0.027 0.000 0.761 44 P CB 0.726 32.446 31.700 0.033 0.000 0.795 45 G N 1.963 110.769 108.800 0.009 0.000 2.199 45 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.254 45 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.254 45 G C 0.645 175.535 174.900 -0.017 0.000 0.982 45 G CA -0.142 44.956 45.100 -0.004 0.000 0.632 45 G HN 0.905 nan 8.290 nan 0.000 0.529 46 G N -0.410 108.384 108.800 -0.009 0.000 2.527 46 G HA2 0.663 4.621 3.960 -0.002 0.000 0.248 46 G HA3 0.663 4.621 3.960 -0.002 0.000 0.248 46 G C 0.458 175.335 174.900 -0.038 0.000 1.231 46 G CA 0.627 45.712 45.100 -0.024 0.000 0.838 46 G HN 1.591 nan 8.290 nan 0.000 0.570 47 V N -0.200 119.679 119.914 -0.059 0.000 3.234 47 V HA 1.041 5.160 4.120 -0.002 0.000 0.317 47 V C 0.779 176.771 176.094 -0.170 0.000 1.147 47 V CA 0.008 62.269 62.300 -0.066 0.000 1.037 47 V CB 0.941 32.757 31.823 -0.012 0.000 1.148 47 V HN 2.459 nan 8.190 nan 0.000 0.455 48 G N 0.627 109.238 108.800 -0.315 0.000 2.661 48 G HA2 -0.043 3.916 3.960 -0.002 0.000 0.685 48 G HA3 -0.043 3.916 3.960 -0.002 0.000 0.685 48 G C -1.779 172.866 174.900 -0.425 0.000 1.298 48 G CA -0.118 44.558 45.100 -0.707 0.000 0.855 48 G HN 0.826 nan 8.290 nan 0.000 0.560 49 P HA -0.021 nan 4.420 nan 0.000 0.218 49 P C 0.790 178.021 177.300 -0.115 0.000 1.148 49 P CA 1.979 64.967 63.100 -0.186 0.000 0.822 49 P CB 0.151 31.765 31.700 -0.144 0.000 0.784 50 D N -0.725 119.600 120.400 -0.125 0.000 2.368 50 D HA 0.000 4.639 4.640 -0.002 0.000 0.218 50 D C -0.129 176.132 176.300 -0.065 0.000 1.112 50 D CA -0.167 53.788 54.000 -0.075 0.000 0.834 50 D CB -0.573 40.190 40.800 -0.062 0.000 0.953 50 D HN -0.121 nan 8.370 nan 0.000 0.505 51 D N 1.340 121.689 120.400 -0.085 0.000 2.701 51 D HA -0.190 4.449 4.640 -0.002 0.000 0.235 51 D C -0.345 175.930 176.300 -0.041 0.000 1.155 51 D CA 1.085 55.050 54.000 -0.059 0.000 0.649 51 D CB -0.746 40.035 40.800 -0.032 0.000 1.050 51 D HN 0.581 nan 8.370 nan 0.000 0.425 52 D N -0.875 119.492 120.400 -0.055 0.000 2.556 52 D HA 0.120 4.759 4.640 -0.002 0.000 0.237 52 D C 0.527 176.812 176.300 -0.026 0.000 1.296 52 D CA -0.228 53.757 54.000 -0.025 0.000 0.807 52 D CB -0.085 40.704 40.800 -0.018 0.000 1.084 52 D HN 0.266 nan 8.370 nan 0.000 0.510 53 I N 1.781 122.317 120.570 -0.057 0.000 2.315 53 I HA 0.352 4.521 4.170 -0.002 0.000 0.291 53 I C 0.128 176.216 176.117 -0.049 0.000 1.006 53 I CA -1.063 60.203 61.300 -0.057 0.000 1.265 53 I CB 1.694 39.636 38.000 -0.097 0.000 1.387 53 I HN -0.086 nan 8.210 nan 0.000 0.475 54 V N 3.095 122.995 119.914 -0.025 0.000 3.001 54 V HA 1.035 5.154 4.120 -0.002 0.000 0.314 54 V C -0.481 175.562 176.094 -0.086 0.000 1.099 54 V CA -0.610 61.645 62.300 -0.076 0.000 0.989 54 V CB 1.788 33.608 31.823 -0.005 0.000 1.040 54 V HN 0.808 nan 8.190 nan 0.000 0.434 55 A N 1.500 124.156 122.820 -0.274 0.000 2.587 55 A HA 0.977 5.295 4.320 -0.002 0.000 0.293 55 A C -1.831 175.475 177.584 -0.464 0.000 1.087 55 A CA -0.656 51.317 52.037 -0.107 0.000 0.692 55 A CB 1.805 20.877 19.000 0.119 0.000 1.291 55 A HN 1.149 nan 8.150 nan 0.000 0.407 56 Y N -0.391 119.883 120.300 -0.043 0.000 2.571 56 Y HA 0.581 5.130 4.550 -0.002 0.000 0.341 56 Y C 0.585 176.311 175.900 -0.290 0.000 1.076 56 Y CA -0.396 57.577 58.100 -0.213 0.000 1.029 56 Y CB 2.185 40.373 38.460 -0.455 0.000 1.308 56 Y HN 0.751 nan 8.280 nan 0.000 0.461 57 S N 0.578 116.220 115.700 -0.097 0.000 2.564 57 S HA 0.243 4.712 4.470 -0.002 0.000 0.278 57 S C 0.657 175.097 174.600 -0.267 0.000 1.333 57 S CA -0.199 57.906 58.200 -0.159 0.000 1.048 57 S CB 0.585 63.726 63.200 -0.099 0.000 0.900 57 S HN 0.800 nan 8.310 nan 0.000 0.505 58 V N 3.963 123.734 119.914 -0.238 0.000 3.647 58 V HA 0.420 4.538 4.120 -0.002 0.000 0.279 58 V C 0.288 176.286 176.094 -0.160 0.000 1.314 58 V CA 0.004 62.151 62.300 -0.256 0.000 1.125 58 V CB -0.893 30.874 31.823 -0.094 0.000 0.907 58 V HN 0.690 nan 8.190 nan 0.000 0.434 59 L N 1.652 122.799 121.223 -0.126 0.000 2.319 59 L HA 0.307 4.646 4.340 -0.002 0.000 0.280 59 L C 0.664 177.470 176.870 -0.107 0.000 1.099 59 L CA -0.315 54.473 54.840 -0.086 0.000 0.828 59 L CB 0.924 42.988 42.059 0.008 0.000 1.150 59 L HN 0.301 nan 8.230 nan 0.000 0.442 60 C N 3.279 122.526 119.300 -0.087 0.000 2.634 60 C HA 0.022 4.481 4.460 -0.002 0.000 0.418 60 C C 2.010 177.027 174.990 0.045 0.000 1.373 60 C CA 0.025 59.062 59.018 0.030 0.000 1.756 60 C CB 0.057 27.869 27.740 0.119 0.000 2.589 60 C HN 0.988 nan 8.230 nan 0.000 0.602 61 T N 1.777 116.407 114.554 0.128 0.000 3.163 61 T HA -0.099 4.249 4.350 -0.002 0.000 0.260 61 T C 1.483 176.353 174.700 0.283 0.000 1.156 61 T CA 1.573 63.790 62.100 0.194 0.000 1.072 61 T CB -0.516 68.434 68.868 0.138 0.000 0.937 61 T HN 0.947 nan 8.240 nan 0.000 0.528 62 H N 1.405 120.577 119.070 0.171 0.000 2.266 62 H HA 0.198 4.752 4.556 -0.002 0.000 0.308 62 H C 1.195 176.590 175.328 0.111 0.000 1.057 62 H CA 0.988 57.116 56.048 0.132 0.000 1.330 62 H CB 0.085 29.921 29.762 0.124 0.000 1.400 62 H HN 0.358 nan 8.280 nan 0.000 0.503 63 M N -0.743 118.779 119.600 -0.129 0.000 2.540 63 M HA 0.222 4.700 4.480 -0.002 0.000 0.404 63 M C 0.741 176.605 176.300 -0.726 0.000 1.133 63 M CA 0.514 55.654 55.300 -0.267 0.000 0.900 63 M CB 2.429 34.871 32.600 -0.263 0.000 1.540 63 M HN 0.582 nan 8.290 nan 0.000 0.539 64 G N 0.694 108.908 108.800 -0.976 0.000 2.175 64 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.244 64 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.244 64 G C 0.149 174.684 174.900 -0.607 0.000 0.982 64 G CA -0.278 43.892 45.100 -1.549 0.000 0.641 64 G HN 0.497 nan 8.290 nan 0.000 0.527 65 c N 2.475 120.868 118.600 -0.346 0.000 2.657 65 c HA 0.432 5.000 4.570 -0.002 0.000 0.420 65 c C -1.209 172.806 174.090 -0.126 0.000 1.323 65 c CA -0.692 55.520 56.329 -0.195 0.000 1.894 65 c CB 0.526 42.938 42.510 -0.164 0.000 2.681 65 c HN 0.385 nan 8.230 nan 0.000 0.613 66 P HA 0.179 nan 4.420 nan 0.000 0.271 66 P C 0.074 177.382 177.300 0.013 0.000 1.220 66 P CA 0.314 63.394 63.100 -0.033 0.000 0.768 66 P CB 0.472 32.164 31.700 -0.015 0.000 0.848 67 T N -0.337 114.253 114.554 0.061 0.000 2.902 67 T HA 0.603 4.952 4.350 -0.002 0.000 0.280 67 T C 0.060 174.892 174.700 0.221 0.000 0.992 67 T CA -0.669 61.524 62.100 0.155 0.000 1.015 67 T CB 0.595 69.612 68.868 0.249 0.000 1.044 67 T HN 0.345 nan 8.240 nan 0.000 0.520 68 S N 0.490 116.325 115.700 0.225 0.000 2.532 68 S HA 0.470 4.939 4.470 -0.002 0.000 0.301 68 S C -1.084 173.619 174.600 0.172 0.000 1.083 68 S CA -1.036 57.282 58.200 0.197 0.000 1.025 68 S CB 0.901 64.159 63.200 0.096 0.000 1.056 68 S HN 0.808 nan 8.310 nan 0.000 0.494 69 Y N 2.071 122.339 120.300 -0.053 0.000 2.336 69 Y HA 0.344 4.893 4.550 -0.002 0.000 0.335 69 Y C -0.174 175.594 175.900 -0.220 0.000 1.046 69 Y CA -0.151 57.722 58.100 -0.379 0.000 1.198 69 Y CB 0.751 38.961 38.460 -0.416 0.000 1.182 69 Y HN 0.793 nan 8.280 nan 0.000 0.502 70 D N 3.878 123.813 120.400 -0.775 0.000 2.412 70 D HA 0.134 4.772 4.640 -0.002 0.000 0.224 70 D C 0.263 176.064 176.300 -0.832 0.000 1.093 70 D CA -0.016 53.650 54.000 -0.556 0.000 0.850 70 D CB 1.616 42.215 40.800 -0.336 0.000 1.046 70 D HN 0.720 nan 8.370 nan 0.000 0.507 71 S N 1.750 117.135 115.700 -0.525 0.000 2.399 71 S HA -0.180 4.289 4.470 -0.002 0.000 0.231 71 S C 1.995 176.459 174.600 -0.226 0.000 1.022 71 S CA 1.362 59.365 58.200 -0.329 0.000 0.983 71 S CB -0.060 63.115 63.200 -0.042 0.000 0.803 71 S HN 0.696 nan 8.310 nan 0.000 0.480 72 S N 1.752 117.337 115.700 -0.190 0.000 2.423 72 S HA -0.055 4.414 4.470 -0.002 0.000 0.231 72 S C 1.687 176.209 174.600 -0.130 0.000 1.014 72 S CA 1.205 59.330 58.200 -0.124 0.000 0.965 72 S CB -0.333 62.810 63.200 -0.094 0.000 0.785 72 S HN 0.571 nan 8.310 nan 0.000 0.495 73 S N 0.203 115.788 115.700 -0.193 0.000 2.540 73 S HA 0.371 4.840 4.470 -0.002 0.000 0.222 73 S C 0.264 174.761 174.600 -0.172 0.000 1.008 73 S CA -0.477 57.632 58.200 -0.152 0.000 0.939 73 S CB -0.421 62.698 63.200 -0.136 0.000 0.865 73 S HN 0.478 nan 8.310 nan 0.000 0.499 74 K N 2.095 122.312 120.400 -0.304 0.000 3.244 74 K HA -0.143 4.175 4.320 -0.002 0.000 0.270 74 K C -0.239 176.239 176.600 -0.203 0.000 1.016 74 K CA 0.929 57.060 56.287 -0.260 0.000 0.754 74 K CB -2.422 30.085 32.500 0.012 0.000 1.326 74 K HN 0.804 nan 8.250 nan 0.000 0.465 75 T N -3.070 111.233 114.554 -0.417 0.000 2.865 75 T HA 0.753 5.101 4.350 -0.002 0.000 0.294 75 T C -0.558 173.942 174.700 -0.334 0.000 1.119 75 T CA -0.969 61.015 62.100 -0.192 0.000 1.007 75 T CB 1.369 70.185 68.868 -0.086 0.000 1.225 75 T HN 0.074 nan 8.240 nan 0.000 0.515 76 F N 0.744 120.741 119.950 0.078 0.000 2.482 76 F HA 0.659 5.186 4.527 -0.001 0.000 0.331 76 F C 0.509 176.397 175.800 0.146 0.000 1.115 76 F CA -0.582 57.498 58.000 0.133 0.000 0.955 76 F CB 2.432 41.513 39.000 0.136 0.000 1.136 76 F HN 0.564 nan 8.300 nan 0.000 0.452 77 S N 2.120 117.964 115.700 0.240 0.000 2.473 77 S HA 0.378 4.846 4.470 -0.002 0.000 0.307 77 S C -1.067 173.615 174.600 0.136 0.000 1.094 77 S CA -0.627 57.660 58.200 0.144 0.000 1.070 77 S CB 1.456 64.691 63.200 0.059 0.000 1.019 77 S HN 0.761 nan 8.310 nan 0.000 0.480 78 C N 6.536 125.889 119.300 0.088 0.000 2.307 78 C HA 0.556 5.014 4.460 -0.002 0.000 0.340 78 C C -1.195 173.724 174.990 -0.119 0.000 1.275 78 C CA -2.089 56.938 59.018 0.016 0.000 1.811 78 C CB 0.436 28.198 27.740 0.037 0.000 2.372 78 C HN 0.705 nan 8.230 nan 0.000 0.531 79 P HA 0.051 nan 4.420 nan 0.000 0.236 79 P C 1.282 178.253 177.300 -0.549 0.000 1.177 79 P CA 0.823 63.783 63.100 -0.232 0.000 0.773 79 P CB 0.010 31.646 31.700 -0.106 0.000 0.878 80 c N -0.706 117.539 118.600 -0.591 0.000 2.518 80 c HA 0.005 4.574 4.570 -0.002 0.000 0.279 80 c C 1.829 175.108 174.090 -1.351 0.000 1.279 80 c CA 1.000 56.815 56.329 -0.855 0.000 1.703 80 c CB -1.813 40.273 42.510 -0.707 0.000 2.072 80 c HN 0.387 nan 8.230 nan 0.000 0.487 81 H N -2.345 116.365 119.070 -0.599 0.000 2.750 81 H HA 0.354 4.909 4.556 -0.002 0.000 0.252 81 H C 0.134 175.232 175.328 -0.383 0.000 1.176 81 H CA -0.331 55.410 56.048 -0.511 0.000 0.987 81 H CB -0.158 29.555 29.762 -0.082 0.000 1.810 81 H HN 0.292 nan 8.280 nan 0.000 0.630 82 F N -0.829 119.115 119.950 -0.011 0.000 2.926 82 F HA -0.284 4.242 4.527 -0.002 0.000 0.288 82 F C 0.140 175.888 175.800 -0.086 0.000 0.756 82 F CA 0.482 58.458 58.000 -0.040 0.000 1.292 82 F CB -2.510 36.471 39.000 -0.033 0.000 1.482 82 F HN 0.076 nan 8.300 nan 0.000 0.400 83 T N 0.773 115.283 114.554 -0.073 0.000 2.918 83 T HA 0.369 4.718 4.350 -0.002 0.000 0.302 83 T C 0.105 174.636 174.700 -0.282 0.000 1.045 83 T CA -0.067 61.890 62.100 -0.238 0.000 1.114 83 T CB 1.864 70.531 68.868 -0.334 0.000 0.965 83 T HN 0.356 nan 8.240 nan 0.000 0.540 84 E N 1.333 121.285 120.200 -0.413 0.000 2.275 84 E HA 0.497 4.846 4.350 -0.002 0.000 0.270 84 E C -1.561 174.808 176.600 -0.386 0.000 0.882 84 E CA -0.671 55.578 56.400 -0.251 0.000 0.758 84 E CB 0.982 30.628 29.700 -0.091 0.000 1.195 84 E HN 0.450 nan 8.360 nan 0.000 0.419 85 F N 1.805 121.791 119.950 0.059 0.000 2.508 85 F HA 0.287 4.812 4.527 -0.003 0.000 0.325 85 F C 0.229 176.063 175.800 0.057 0.000 1.090 85 F CA -0.983 57.044 58.000 0.045 0.000 0.945 85 F CB 1.427 40.434 39.000 0.012 0.000 1.156 85 F HN 0.310 nan 8.300 nan 0.000 0.463 86 D N 1.934 122.464 120.400 0.218 0.000 2.339 86 D HA 0.322 4.960 4.640 -0.002 0.000 0.241 86 D C 0.776 177.165 176.300 0.149 0.000 1.183 86 D CA 0.064 54.151 54.000 0.144 0.000 0.859 86 D CB 1.669 42.532 40.800 0.106 0.000 1.067 86 D HN 0.655 nan 8.370 nan 0.000 0.484 87 A N 4.074 127.000 122.820 0.176 0.000 2.067 87 A HA -0.122 4.196 4.320 -0.002 0.000 0.219 87 A C 1.595 179.371 177.584 0.321 0.000 1.158 87 A CA 1.020 53.211 52.037 0.256 0.000 0.661 87 A CB -0.134 19.112 19.000 0.411 0.000 0.801 87 A HN 0.673 nan 8.150 nan 0.000 0.452 88 E N -0.656 119.669 120.200 0.208 0.000 2.489 88 E HA 0.028 4.377 4.350 -0.002 0.000 0.193 88 E C -0.007 176.683 176.600 0.150 0.000 1.057 88 E CA 0.203 56.704 56.400 0.167 0.000 0.866 88 E CB 0.236 30.003 29.700 0.111 0.000 0.916 88 E HN 0.207 nan 8.360 nan 0.000 0.500 89 K N 0.226 120.726 120.400 0.168 0.000 3.202 89 K HA 0.302 4.621 4.320 -0.002 0.000 0.206 89 K C -0.327 176.381 176.600 0.181 0.000 1.142 89 K CA -0.329 56.044 56.287 0.143 0.000 0.979 89 K CB 1.083 33.648 32.500 0.109 0.000 0.863 89 K HN 0.070 nan 8.250 nan 0.000 0.479 90 A N 0.628 123.601 122.820 0.255 0.000 2.640 90 A HA -0.170 4.149 4.320 -0.002 0.000 0.300 90 A C 1.094 178.890 177.584 0.354 0.000 1.499 90 A CA 1.342 53.572 52.037 0.320 0.000 0.759 90 A CB -2.269 16.833 19.000 0.170 0.000 1.048 90 A HN 0.930 nan 8.150 nan 0.000 0.450 91 G N -1.952 107.015 108.800 0.279 0.000 2.148 91 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.254 91 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.254 91 G C 0.113 175.146 174.900 0.222 0.000 0.981 91 G CA 1.178 46.335 45.100 0.096 0.000 0.670 91 G HN 1.974 nan 8.290 nan 0.000 0.528 92 Q N -0.136 119.786 119.800 0.202 0.000 2.269 92 Q HA 0.300 4.639 4.340 -0.002 0.000 0.300 92 Q C 0.959 177.085 176.000 0.209 0.000 1.070 92 Q CA -0.011 55.901 55.803 0.182 0.000 0.957 92 Q CB 0.212 29.023 28.738 0.122 0.000 1.131 92 Q HN 0.538 nan 8.270 nan 0.000 0.377 93 M N 5.804 125.516 119.600 0.187 0.000 2.251 93 M HA 0.046 4.525 4.480 -0.002 0.000 0.346 93 M C 0.108 176.374 176.300 -0.056 0.000 1.499 93 M CA 0.086 55.380 55.300 -0.010 0.000 1.128 93 M CB 0.486 33.047 32.600 -0.064 0.000 1.809 93 M HN 0.829 nan 8.290 nan 0.000 0.464 94 I N 3.872 124.383 120.570 -0.099 0.000 2.286 94 I HA -0.090 4.079 4.170 -0.002 0.000 0.245 94 I C 0.797 176.866 176.117 -0.081 0.000 1.104 94 I CA 0.571 61.834 61.300 -0.063 0.000 1.397 94 I CB 0.156 38.124 38.000 -0.054 0.000 1.072 94 I HN 0.752 nan 8.210 nan 0.000 0.417 95 C N 0.159 119.379 119.300 -0.133 0.000 3.171 95 C HA 0.746 5.205 4.460 -0.002 0.000 0.336 95 C C -0.209 174.679 174.990 -0.170 0.000 1.198 95 C CA 0.259 59.210 59.018 -0.113 0.000 1.319 95 C CB 0.712 28.407 27.740 -0.073 0.000 1.682 95 C HN 0.686 nan 8.230 nan 0.000 0.497 96 G N 3.954 112.670 108.800 -0.141 0.000 2.356 96 G HA2 0.291 4.250 3.960 -0.002 0.000 0.288 96 G HA3 0.291 4.250 3.960 -0.002 0.000 0.288 96 G C -0.538 174.254 174.900 -0.180 0.000 1.302 96 G CA 0.009 45.005 45.100 -0.175 0.000 0.887 96 G HN 0.625 nan 8.290 nan 0.000 0.521 97 E N -0.384 119.650 120.200 -0.277 0.000 2.481 97 E HA 0.409 4.758 4.350 -0.002 0.000 0.198 97 E C 1.435 177.848 176.600 -0.312 0.000 1.027 97 E CA 0.559 56.718 56.400 -0.400 0.000 0.900 97 E CB 0.827 30.040 29.700 -0.813 0.000 0.993 97 E HN 0.854 nan 8.360 nan 0.000 0.482 98 A N 1.164 123.907 122.820 -0.128 0.000 2.346 98 A HA 0.286 4.605 4.320 -0.002 0.000 0.252 98 A C 1.109 178.751 177.584 0.098 0.000 1.089 98 A CA 0.350 52.457 52.037 0.116 0.000 0.797 98 A CB 0.222 19.394 19.000 0.286 0.000 1.047 98 A HN 0.129 nan 8.150 nan 0.000 0.494 99 T N -2.311 112.326 114.554 0.139 0.000 3.132 99 T HA 0.596 4.944 4.350 -0.002 0.000 0.274 99 T C 0.061 174.830 174.700 0.115 0.000 1.011 99 T CA 0.463 62.624 62.100 0.103 0.000 0.899 99 T CB -0.258 68.662 68.868 0.086 0.000 1.089 99 T HN 1.545 nan 8.240 nan 0.000 0.543 100 A N 0.631 123.545 122.820 0.156 0.000 2.515 100 A HA 0.689 5.008 4.320 -0.002 0.000 0.298 100 A C -1.207 176.496 177.584 0.198 0.000 1.059 100 A CA -0.818 51.303 52.037 0.139 0.000 0.698 100 A CB 1.276 20.342 19.000 0.110 0.000 1.289 100 A HN 0.188 nan 8.150 nan 0.000 0.404 101 D N 0.281 120.776 120.400 0.159 0.000 2.360 101 D HA 0.325 4.964 4.640 -0.002 0.000 0.242 101 D C 0.127 176.421 176.300 -0.009 0.000 1.184 101 D CA -0.023 54.089 54.000 0.186 0.000 0.930 101 D CB 0.668 41.562 40.800 0.157 0.000 1.161 101 D HN 0.391 nan 8.370 nan 0.000 0.447 102 L N 2.411 123.465 121.223 -0.283 0.000 2.513 102 L HA 0.150 4.489 4.340 -0.002 0.000 0.272 102 L C -2.246 174.551 176.870 -0.122 0.000 1.187 102 L CA -0.745 53.761 54.840 -0.557 0.000 0.895 102 L CB 0.082 41.574 42.059 -0.945 0.000 1.147 102 L HN 0.142 nan 8.230 nan 0.000 0.483 103 P HA 0.121 nan 4.420 nan 0.000 0.264 103 P C -1.221 176.107 177.300 0.047 0.000 1.193 103 P CA -0.043 63.056 63.100 -0.002 0.000 0.763 103 P CB 0.479 32.169 31.700 -0.016 0.000 0.810 104 R N 2.257 122.757 120.500 -0.001 0.000 2.297 104 R HA 0.368 4.707 4.340 -0.002 0.000 0.308 104 R C -0.637 175.576 176.300 -0.144 0.000 1.029 104 R CA -0.674 55.325 56.100 -0.168 0.000 0.929 104 R CB 0.367 30.562 30.300 -0.174 0.000 1.046 104 R HN 0.221 nan 8.270 nan 0.000 0.461 105 V N 5.473 125.283 119.914 -0.174 0.000 2.432 105 V HA 0.175 4.294 4.120 -0.002 0.000 0.271 105 V C 0.388 176.395 176.094 -0.146 0.000 1.046 105 V CA -0.481 61.773 62.300 -0.077 0.000 0.945 105 V CB 0.648 32.497 31.823 0.043 0.000 0.992 105 V HN 0.549 nan 8.190 nan 0.000 0.471 106 L N 6.724 127.858 121.223 -0.149 0.000 2.360 106 L HA 0.410 4.749 4.340 -0.002 0.000 0.276 106 L C -0.283 176.485 176.870 -0.169 0.000 1.121 106 L CA 0.013 54.762 54.840 -0.152 0.000 0.845 106 L CB 0.457 42.430 42.059 -0.144 0.000 1.143 106 L HN 0.435 nan 8.230 nan 0.000 0.452 107 L N 4.373 125.512 121.223 -0.140 0.000 2.334 107 L HA 0.569 4.908 4.340 -0.002 0.000 0.276 107 L C -0.021 176.800 176.870 -0.081 0.000 1.014 107 L CA -0.577 54.182 54.840 -0.136 0.000 0.815 107 L CB 2.055 44.039 42.059 -0.126 0.000 1.268 107 L HN 0.578 nan 8.230 nan 0.000 0.428 108 R N 1.975 122.429 120.500 -0.077 0.000 2.346 108 R HA 0.337 4.676 4.340 -0.002 0.000 0.311 108 R C -1.644 174.657 176.300 0.003 0.000 0.983 108 R CA -0.505 55.571 56.100 -0.040 0.000 0.880 108 R CB 1.236 31.498 30.300 -0.064 0.000 1.100 108 R HN 0.593 nan 8.270 nan 0.000 0.453 109 Y N 3.646 123.901 120.300 -0.076 0.000 2.331 109 Y HA 0.238 4.787 4.550 -0.002 0.000 0.338 109 Y C -1.001 174.867 175.900 -0.054 0.000 0.976 109 Y CA -0.707 57.352 58.100 -0.069 0.000 1.137 109 Y CB 1.330 39.754 38.460 -0.061 0.000 1.172 109 Y HN 0.572 nan 8.280 nan 0.000 0.478 110 D N 5.178 125.058 120.400 -0.867 0.000 2.427 110 D HA 0.292 4.931 4.640 -0.002 0.000 0.226 110 D C 0.524 176.299 176.300 -0.874 0.000 1.076 110 D CA 0.149 53.761 54.000 -0.646 0.000 0.849 110 D CB 1.774 42.369 40.800 -0.341 0.000 1.052 110 D HN 0.836 nan 8.370 nan 0.000 0.515 111 A N 3.755 126.175 122.820 -0.667 0.000 1.972 111 A HA -0.056 4.263 4.320 -0.002 0.000 0.219 111 A C 2.053 179.524 177.584 -0.188 0.000 1.169 111 A CA 1.735 53.562 52.037 -0.350 0.000 0.635 111 A CB -0.373 18.576 19.000 -0.085 0.000 0.810 111 A HN 0.620 nan 8.150 nan 0.000 0.446 112 A N -0.063 122.654 122.820 -0.172 0.000 1.972 112 A HA -0.040 4.279 4.320 -0.002 0.000 0.219 112 A C 2.304 179.832 177.584 -0.093 0.000 1.169 112 A CA 2.265 54.240 52.037 -0.103 0.000 0.635 112 A CB -0.506 18.441 19.000 -0.089 0.000 0.810 112 A HN 1.042 nan 8.150 nan 0.000 0.446 113 S N -3.189 112.432 115.700 -0.131 0.000 2.559 113 S HA 0.244 4.713 4.470 -0.002 0.000 0.226 113 S C 0.504 175.059 174.600 -0.077 0.000 1.030 113 S CA 0.941 59.085 58.200 -0.093 0.000 0.956 113 S CB 0.330 63.472 63.200 -0.096 0.000 0.900 113 S HN 0.453 nan 8.310 nan 0.000 0.510 114 D N 0.829 121.156 120.400 -0.121 0.000 3.077 114 D HA -0.158 4.481 4.640 -0.002 0.000 0.212 114 D C 0.170 176.497 176.300 0.044 0.000 1.125 114 D CA 0.949 54.959 54.000 0.016 0.000 0.970 114 D CB -1.530 39.333 40.800 0.105 0.000 1.110 114 D HN 0.845 nan 8.370 nan 0.000 0.419 115 A N 0.013 122.771 122.820 -0.103 0.000 2.371 115 A HA 0.575 4.893 4.320 -0.002 0.000 0.257 115 A C 0.169 177.736 177.584 -0.029 0.000 1.089 115 A CA -0.069 51.931 52.037 -0.061 0.000 0.794 115 A CB 0.557 19.502 19.000 -0.092 0.000 1.029 115 A HN 0.292 nan 8.150 nan 0.000 0.488 116 L N 1.921 123.136 121.223 -0.013 0.000 2.313 116 L HA 0.492 4.831 4.340 -0.002 0.000 0.283 116 L C -0.268 176.521 176.870 -0.136 0.000 1.013 116 L CA -0.150 54.670 54.840 -0.033 0.000 0.816 116 L CB 2.092 44.112 42.059 -0.065 0.000 1.236 116 L HN 0.730 nan 8.230 nan 0.000 0.419 117 T N 2.139 116.605 114.554 -0.147 0.000 2.881 117 T HA 0.570 4.919 4.350 -0.002 0.000 0.290 117 T C -0.220 174.331 174.700 -0.248 0.000 1.000 117 T CA -0.536 61.456 62.100 -0.181 0.000 0.978 117 T CB 1.867 70.666 68.868 -0.116 0.000 0.997 117 T HN 0.594 nan 8.240 nan 0.000 0.443 118 A N 2.056 124.645 122.820 -0.384 0.000 2.362 118 A HA 0.564 4.883 4.320 -0.002 0.000 0.276 118 A C 1.148 178.431 177.584 -0.501 0.000 1.153 118 A CA -0.469 51.198 52.037 -0.616 0.000 0.813 118 A CB 0.023 18.353 19.000 -1.116 0.000 1.081 118 A HN 1.085 nan 8.150 nan 0.000 0.507 119 V N 0.100 119.837 119.914 -0.296 0.000 3.398 119 V HA 0.664 4.782 4.120 -0.002 0.000 0.298 119 V C 0.537 176.622 176.094 -0.015 0.000 1.496 119 V CA 0.587 62.859 62.300 -0.047 0.000 1.044 119 V CB -0.376 31.418 31.823 -0.049 0.000 0.880 119 V HN 1.587 nan 8.190 nan 0.000 0.443 120 G N -0.544 108.177 108.800 -0.132 0.000 2.441 120 G HA2 0.569 4.528 3.960 -0.002 0.000 0.294 120 G HA3 0.569 4.528 3.960 -0.002 0.000 0.294 120 G C -2.018 172.666 174.900 -0.361 0.000 1.393 120 G CA -0.029 44.717 45.100 -0.589 0.000 0.796 120 G HN 0.486 nan 8.290 nan 0.000 0.494 121 V N 0.520 120.101 119.914 -0.555 0.000 2.686 121 V HA 0.544 4.663 4.120 -0.002 0.000 0.306 121 V C -1.436 174.596 176.094 -0.103 0.000 1.065 121 V CA -0.654 61.558 62.300 -0.147 0.000 0.894 121 V CB 1.984 33.835 31.823 0.047 0.000 1.004 121 V HN 0.810 nan 8.190 nan 0.000 0.424 122 D N 3.138 123.504 120.400 -0.057 0.000 2.427 122 D HA 0.650 5.288 4.640 -0.002 0.000 0.226 122 D C 0.174 176.481 176.300 0.010 0.000 1.076 122 D CA 1.213 55.201 54.000 -0.021 0.000 0.849 122 D CB 1.122 41.905 40.800 -0.028 0.000 1.052 122 D HN 1.111 nan 8.370 nan 0.000 0.515 123 G N 1.915 110.733 108.800 0.031 0.000 2.459 123 G HA2 0.107 4.066 3.960 -0.002 0.000 0.685 123 G HA3 0.107 4.066 3.960 -0.002 0.000 0.685 123 G C -1.800 173.127 174.900 0.044 0.000 1.303 123 G CA -0.786 44.336 45.100 0.036 0.000 0.907 123 G HN 0.581 nan 8.290 nan 0.000 0.632 124 L N 1.523 122.769 121.223 0.039 0.000 2.265 124 L HA 0.732 5.071 4.340 -0.002 0.000 0.289 124 L C 0.692 177.577 176.870 0.025 0.000 1.033 124 L CA -0.952 53.908 54.840 0.033 0.000 0.814 124 L CB 0.799 42.871 42.059 0.021 0.000 1.203 124 L HN 0.566 nan 8.230 nan 0.000 0.423 125 I N 5.007 125.590 120.570 0.022 0.000 2.775 125 I HA -0.091 4.078 4.170 -0.002 0.000 0.290 125 I C -0.039 176.091 176.117 0.022 0.000 1.203 125 I CA 0.119 61.433 61.300 0.022 0.000 1.433 125 I CB 0.064 38.071 38.000 0.011 0.000 1.354 125 I HN 0.616 nan 8.210 nan 0.000 0.579 126 Y N 5.932 126.212 120.300 -0.033 0.000 2.805 126 Y HA 0.139 4.688 4.550 -0.002 0.000 0.337 126 Y C 1.283 177.167 175.900 -0.026 0.000 1.252 126 Y CA 0.785 58.871 58.100 -0.023 0.000 1.515 126 Y CB 0.409 38.855 38.460 -0.024 0.000 1.305 126 Y HN 0.824 nan 8.280 nan 0.000 0.600 127 G N 4.597 112.603 108.800 -1.324 0.000 2.160 127 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.251 127 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.251 127 G C -0.319 174.315 174.900 -0.443 0.000 1.008 127 G CA 0.331 44.752 45.100 -1.131 0.000 0.724 127 G HN 0.976 nan 8.290 nan 0.000 0.514 128 R N -1.827 118.493 120.500 -0.301 0.000 2.707 128 R HA 0.686 5.025 4.340 -0.002 0.000 0.272 128 R C 0.539 176.758 176.300 -0.134 0.000 1.011 128 R CA -0.738 55.257 56.100 -0.174 0.000 0.893 128 R CB 0.892 31.115 30.300 -0.128 0.000 1.233 128 R HN -0.000 nan 8.270 nan 0.000 0.464 129 Q N 0.896 120.633 119.800 -0.105 0.000 2.245 129 Q HA 0.114 4.452 4.340 -0.002 0.000 0.201 129 Q C -0.485 175.474 176.000 -0.068 0.000 0.955 129 Q CA 1.423 57.178 55.803 -0.081 0.000 0.870 129 Q CB 0.422 29.117 28.738 -0.070 0.000 0.945 129 Q HN 0.679 nan 8.270 nan 0.000 0.461 130 A N 0.015 122.789 122.820 -0.076 0.000 2.587 130 A HA 0.466 4.785 4.320 -0.002 0.000 0.293 130 A C -0.027 177.509 177.584 -0.081 0.000 1.087 130 A CA -0.566 51.428 52.037 -0.072 0.000 0.692 130 A CB 0.728 19.674 19.000 -0.090 0.000 1.291 130 A HN 0.109 nan 8.150 nan 0.000 0.407 131 N N -0.373 118.291 118.700 -0.061 0.000 2.205 131 N HA -0.072 4.666 4.740 -0.002 0.000 0.186 131 N C 0.342 175.770 175.510 -0.137 0.000 1.015 131 N CA 1.311 54.337 53.050 -0.039 0.000 0.862 131 N CB -0.031 38.533 38.487 0.128 0.000 0.986 131 N HN 0.406 nan 8.380 nan 0.000 0.429 132 V N 2.185 121.955 119.914 -0.240 0.000 2.370 132 V HA 0.314 4.433 4.120 -0.002 0.000 0.283 132 V C 0.639 176.630 176.094 -0.172 0.000 1.023 132 V CA -0.558 61.587 62.300 -0.259 0.000 0.857 132 V CB 1.502 33.095 31.823 -0.384 0.000 0.985 132 V HN -0.023 nan 8.190 nan 0.000 0.443 133 I N 0.000 120.489 120.570 -0.135 0.000 2.984 133 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 133 I CA 0.000 61.238 61.300 -0.103 0.000 1.566 133 I CB 0.000 37.949 38.000 -0.086 0.000 1.214 133 I HN 0.000 nan 8.210 nan 0.000 0.494