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 3l71_1_E DATA FIRST_RESID 1 DATA SEQUENCE VHNDVTVPDF SAYRREDVMD ATTSSQTSSE DRKGFSYLVT ATACVATAYA DATA SEQUENCE AKNVVTQFIS SLSASADVLA LSKIEIKLSD IPEGKNVAFK WRGKPLFVRH DATA SEQUENCE RTQAEINQEA EVDVSKLRDP QHDLDRVKKP EWVILVGVCT HLGcVPIANS DATA SEQUENCE GDFGGYYCPc HGSHYDASGR IRKGPAPYNL EVPTYQFVGD DLVVVG 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.070 176.094 -0.040 0.000 1.182 1 V CA 0.000 62.292 62.300 -0.014 0.000 1.235 1 V CB 0.000 31.790 31.823 -0.055 0.000 1.184 2 H N 1.309 120.383 119.070 0.006 0.000 2.489 2 H HA -0.087 4.469 4.556 -0.000 0.000 0.295 2 H C 1.241 176.574 175.328 0.009 0.000 1.082 2 H CA 2.131 58.184 56.048 0.008 0.000 1.295 2 H CB -0.246 29.521 29.762 0.008 0.000 1.380 2 H HN 0.786 nan 8.280 nan 0.000 0.548 3 N N 1.174 119.455 118.700 -0.698 0.000 2.289 3 N HA -0.109 4.631 4.740 -0.000 0.000 0.184 3 N C 0.540 175.953 175.510 -0.163 0.000 1.016 3 N CA 1.211 53.995 53.050 -0.443 0.000 0.872 3 N CB -0.081 38.179 38.487 -0.379 0.000 0.973 3 N HN 0.474 nan 8.380 nan 0.000 0.433 4 D N 0.720 121.051 120.400 -0.115 0.000 2.363 4 D HA 0.038 4.678 4.640 -0.000 0.000 0.226 4 D C 0.202 176.492 176.300 -0.017 0.000 1.020 4 D CA 0.199 54.169 54.000 -0.051 0.000 0.892 4 D CB 0.322 41.099 40.800 -0.038 0.000 0.900 4 D HN -0.023 nan 8.370 nan 0.000 0.531 5 V N 1.405 121.319 119.914 -0.001 0.000 2.407 5 V HA 0.359 4.479 4.120 -0.000 0.000 0.278 5 V C 0.509 176.625 176.094 0.037 0.000 1.037 5 V CA -0.278 62.040 62.300 0.030 0.000 0.900 5 V CB 1.465 33.324 31.823 0.060 0.000 0.983 5 V HN 0.130 nan 8.190 nan 0.000 0.459 6 T N 1.528 116.104 114.554 0.036 0.000 2.906 6 T HA 0.670 5.020 4.350 -0.000 0.000 0.295 6 T C -0.637 174.097 174.700 0.057 0.000 1.061 6 T CA -0.797 61.329 62.100 0.043 0.000 1.000 6 T CB 1.672 70.558 68.868 0.030 0.000 1.103 6 T HN 0.204 nan 8.240 nan 0.000 0.486 7 V N 3.236 123.197 119.914 0.078 0.000 2.508 7 V HA 0.277 4.397 4.120 -0.000 0.000 0.281 7 V C -1.598 174.560 176.094 0.105 0.000 1.041 7 V CA -1.031 61.342 62.300 0.123 0.000 1.016 7 V CB -0.110 31.810 31.823 0.162 0.000 0.984 7 V HN 0.829 nan 8.190 nan 0.000 0.478 8 P HA 0.103 nan 4.420 nan 0.000 0.272 8 P C -0.681 176.566 177.300 -0.088 0.000 1.248 8 P CA -0.361 62.701 63.100 -0.064 0.000 0.799 8 P CB 0.322 31.913 31.700 -0.182 0.000 0.997 9 D N -0.410 119.903 120.400 -0.144 0.000 2.295 9 D HA 0.144 4.784 4.640 -0.000 0.000 0.248 9 D C -0.544 175.639 176.300 -0.195 0.000 1.154 9 D CA -0.050 53.904 54.000 -0.077 0.000 0.857 9 D CB -0.092 40.679 40.800 -0.048 0.000 1.117 9 D HN 0.144 nan 8.370 nan 0.000 0.468 10 F N 2.098 122.107 119.950 0.098 0.000 2.660 10 F HA 0.146 4.673 4.527 -0.000 0.000 0.297 10 F C 2.125 177.997 175.800 0.119 0.000 1.132 10 F CA -0.246 57.866 58.000 0.187 0.000 1.372 10 F CB 0.173 39.273 39.000 0.167 0.000 1.003 10 F HN 0.326 nan 8.300 nan 0.000 0.524 11 S N 0.529 116.295 115.700 0.110 0.000 2.383 11 S HA -0.243 4.227 4.470 -0.000 0.000 0.229 11 S C 2.427 176.993 174.600 -0.057 0.000 1.030 11 S CA 1.231 59.452 58.200 0.035 0.000 1.002 11 S CB -0.312 62.883 63.200 -0.008 0.000 0.829 11 S HN 0.463 nan 8.310 nan 0.000 0.467 12 A N -0.270 122.425 122.820 -0.207 0.000 2.178 12 A HA -0.024 4.296 4.320 -0.000 0.000 0.218 12 A C 1.363 178.562 177.584 -0.642 0.000 1.157 12 A CA 1.097 52.839 52.037 -0.492 0.000 0.689 12 A CB -0.457 18.091 19.000 -0.754 0.000 0.787 12 A HN 0.655 nan 8.150 nan 0.000 0.465 13 Y N -1.850 118.502 120.300 0.088 0.000 2.441 13 Y HA 0.299 4.849 4.550 -0.000 0.000 0.266 13 Y C 0.968 176.916 175.900 0.079 0.000 1.093 13 Y CA -0.865 57.295 58.100 0.100 0.000 1.246 13 Y CB 0.097 38.662 38.460 0.174 0.000 1.262 13 Y HN 0.018 nan 8.280 nan 0.000 0.518 14 R N 2.084 122.715 120.500 0.219 0.000 2.698 14 R HA 0.101 4.441 4.340 -0.000 0.000 0.266 14 R C 0.171 176.511 176.300 0.066 0.000 1.026 14 R CA 0.023 56.200 56.100 0.128 0.000 1.102 14 R CB 0.393 30.757 30.300 0.105 0.000 0.978 14 R HN 0.142 nan 8.270 nan 0.000 0.436 15 R N 1.781 122.303 120.500 0.036 0.000 2.641 15 R HA -0.080 4.260 4.340 -0.000 0.000 0.269 15 R C 1.350 177.645 176.300 -0.009 0.000 1.074 15 R CA -0.166 55.935 56.100 0.002 0.000 1.133 15 R CB 0.459 30.749 30.300 -0.017 0.000 1.029 15 R HN 0.758 nan 8.270 nan 0.000 0.488 16 E N 1.929 122.114 120.200 -0.026 0.000 2.108 16 E HA -0.310 4.040 4.350 -0.000 0.000 0.203 16 E C 0.360 176.946 176.600 -0.023 0.000 1.022 16 E CA 1.971 58.355 56.400 -0.027 0.000 0.823 16 E CB 0.086 29.760 29.700 -0.042 0.000 0.744 16 E HN 0.510 nan 8.360 nan 0.000 0.456 17 D N -0.001 120.382 120.400 -0.029 0.000 2.350 17 D HA -0.100 4.540 4.640 -0.000 0.000 0.216 17 D C 1.413 177.705 176.300 -0.013 0.000 0.968 17 D CA 1.152 55.139 54.000 -0.023 0.000 0.894 17 D CB 0.436 41.218 40.800 -0.029 0.000 0.909 17 D HN 0.294 nan 8.370 nan 0.000 0.520 18 V N -2.284 117.626 119.914 -0.006 0.000 3.070 18 V HA 0.277 4.397 4.120 -0.000 0.000 0.345 18 V C 1.385 177.487 176.094 0.013 0.000 1.403 18 V CA -0.294 62.007 62.300 0.002 0.000 1.155 18 V CB 0.491 32.314 31.823 -0.000 0.000 1.140 18 V HN -0.183 nan 8.190 nan 0.000 0.505 19 M N 1.758 121.364 119.600 0.010 0.000 2.236 19 M HA 0.243 4.723 4.480 -0.000 0.000 0.266 19 M C 0.805 177.114 176.300 0.015 0.000 1.070 19 M CA 1.355 56.665 55.300 0.016 0.000 1.137 19 M CB -0.149 32.454 32.600 0.004 0.000 1.378 19 M HN 0.599 nan 8.290 nan 0.000 0.426 20 D N -0.002 120.403 120.400 0.008 0.000 2.316 20 D HA 0.387 5.027 4.640 -0.000 0.000 0.245 20 D C 0.805 177.112 176.300 0.011 0.000 1.171 20 D CA 0.316 54.320 54.000 0.007 0.000 0.856 20 D CB 1.200 42.002 40.800 0.002 0.000 1.090 20 D HN 0.291 nan 8.370 nan 0.000 0.476 21 A N 2.966 125.795 122.820 0.014 0.000 2.216 21 A HA -0.051 4.269 4.320 -0.000 0.000 0.214 21 A C 1.617 179.208 177.584 0.011 0.000 1.160 21 A CA 1.420 53.467 52.037 0.016 0.000 0.725 21 A CB -0.499 18.513 19.000 0.020 0.000 0.784 21 A HN 0.641 nan 8.150 nan 0.000 0.472 22 T N -3.877 110.682 114.554 0.008 0.000 3.176 22 T HA 0.304 4.654 4.350 -0.000 0.000 0.263 22 T C 0.160 174.863 174.700 0.004 0.000 1.021 22 T CA 0.131 62.234 62.100 0.006 0.000 0.905 22 T CB -0.092 68.779 68.868 0.004 0.000 1.057 22 T HN 0.062 nan 8.240 nan 0.000 0.558 23 T N 1.992 116.548 114.554 0.003 0.000 2.824 23 T HA 0.533 4.883 4.350 -0.000 0.000 0.282 23 T C -0.210 174.491 174.700 0.001 0.000 0.993 23 T CA -0.558 61.543 62.100 0.001 0.000 0.967 23 T CB 1.725 70.592 68.868 -0.000 0.000 0.960 23 T HN 0.287 nan 8.240 nan 0.000 0.441 24 S N 1.872 117.572 115.700 0.000 0.000 2.546 24 S HA 0.049 4.519 4.470 -0.000 0.000 0.290 24 S C 1.504 176.103 174.600 -0.002 0.000 1.290 24 S CA -0.099 58.101 58.200 -0.000 0.000 1.069 24 S CB 0.178 63.378 63.200 -0.000 0.000 0.846 24 S HN 0.803 nan 8.310 nan 0.000 0.495 25 S N 4.249 119.947 115.700 -0.003 0.000 2.528 25 S HA 0.027 4.497 4.470 -0.000 0.000 0.219 25 S C 1.472 176.067 174.600 -0.008 0.000 0.985 25 S CA -0.241 57.955 58.200 -0.006 0.000 0.914 25 S CB -0.082 63.114 63.200 -0.007 0.000 0.776 25 S HN 0.766 nan 8.310 nan 0.000 0.526 26 Q N 2.232 122.029 119.800 -0.005 0.000 2.119 26 Q HA -0.072 4.268 4.340 -0.000 0.000 0.201 26 Q C 2.478 178.476 176.000 -0.003 0.000 0.972 26 Q CA 2.082 57.882 55.803 -0.004 0.000 0.847 26 Q CB -1.570 27.167 28.738 -0.001 0.000 0.903 26 Q HN 0.891 nan 8.270 nan 0.000 0.433 27 T N -0.685 113.867 114.554 -0.003 0.000 2.778 27 T HA -0.129 4.221 4.350 -0.000 0.000 0.269 27 T C 1.888 176.585 174.700 -0.004 0.000 1.050 27 T CA 1.658 63.757 62.100 -0.002 0.000 1.137 27 T CB -0.344 68.522 68.868 -0.003 0.000 0.860 27 T HN 0.315 nan 8.240 nan 0.000 0.468 28 S N 0.974 116.669 115.700 -0.008 0.000 2.557 28 S HA 0.188 4.658 4.470 -0.000 0.000 0.223 28 S C 2.024 176.616 174.600 -0.014 0.000 0.969 28 S CA 0.302 58.494 58.200 -0.012 0.000 0.927 28 S CB -0.216 62.973 63.200 -0.018 0.000 0.806 28 S HN 0.698 nan 8.310 nan 0.000 0.489 29 S N 2.649 118.342 115.700 -0.013 0.000 2.368 29 S HA -0.113 4.357 4.470 -0.000 0.000 0.224 29 S C 1.638 176.228 174.600 -0.017 0.000 1.029 29 S CA 0.899 59.088 58.200 -0.018 0.000 0.988 29 S CB -0.733 62.459 63.200 -0.014 0.000 0.838 29 S HN 0.645 nan 8.310 nan 0.000 0.462 30 E N 1.143 121.341 120.200 -0.002 0.000 2.265 30 E HA -0.137 4.213 4.350 -0.000 0.000 0.196 30 E C 1.383 177.990 176.600 0.012 0.000 0.996 30 E CA 1.170 57.576 56.400 0.009 0.000 0.832 30 E CB -0.254 29.459 29.700 0.021 0.000 0.756 30 E HN 0.569 nan 8.360 nan 0.000 0.491 31 D N 0.598 121.002 120.400 0.008 0.000 2.091 31 D HA -0.050 4.590 4.640 -0.000 0.000 0.199 31 D C 1.962 178.277 176.300 0.026 0.000 0.980 31 D CA 0.849 54.860 54.000 0.019 0.000 0.831 31 D CB 0.015 40.814 40.800 -0.002 0.000 0.987 31 D HN 0.024 nan 8.370 nan 0.000 0.460 32 R N 0.463 120.959 120.500 -0.008 0.000 2.096 32 R HA -0.053 4.287 4.340 -0.000 0.000 0.235 32 R C 2.140 178.415 176.300 -0.042 0.000 1.127 32 R CA 1.030 57.123 56.100 -0.012 0.000 0.968 32 R CB -0.040 30.238 30.300 -0.037 0.000 0.861 32 R HN 0.164 nan 8.270 nan 0.000 0.440 33 K N -0.355 119.972 120.400 -0.121 0.000 2.116 33 K HA -0.003 4.317 4.320 -0.000 0.000 0.203 33 K C 2.188 178.621 176.600 -0.278 0.000 1.052 33 K CA 1.031 57.111 56.287 -0.346 0.000 0.952 33 K CB -0.075 32.226 32.500 -0.332 0.000 0.729 33 K HN 0.261 nan 8.250 nan 0.000 0.446 34 G N 0.989 109.765 108.800 -0.039 0.000 2.422 34 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.218 34 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.218 34 G C 1.313 176.266 174.900 0.089 0.000 1.146 34 G CA 0.411 45.550 45.100 0.064 0.000 0.769 34 G HN 0.222 nan 8.290 nan 0.000 0.547 35 F N 2.140 122.062 119.950 -0.045 0.000 2.084 35 F HA -0.026 4.500 4.527 -0.000 0.000 0.296 35 F C 2.891 178.679 175.800 -0.021 0.000 1.111 35 F CA 1.803 59.788 58.000 -0.025 0.000 1.224 35 F CB -0.301 38.679 39.000 -0.033 0.000 0.991 35 F HN 0.141 nan 8.300 nan 0.000 0.471 36 S N -0.578 115.105 115.700 -0.029 0.000 2.368 36 S HA -0.210 4.260 4.470 -0.000 0.000 0.225 36 S C 1.954 176.521 174.600 -0.056 0.000 1.030 36 S CA 1.444 59.574 58.200 -0.117 0.000 0.999 36 S CB -0.857 62.283 63.200 -0.099 0.000 0.844 36 S HN 0.546 nan 8.310 nan 0.000 0.459 37 Y N 0.545 120.803 120.300 -0.070 0.000 2.373 37 Y HA -0.037 4.513 4.550 -0.000 0.000 0.293 37 Y C 2.313 178.150 175.900 -0.104 0.000 1.129 37 Y CA 0.045 58.105 58.100 -0.067 0.000 1.226 37 Y CB -0.086 38.355 38.460 -0.031 0.000 1.000 37 Y HN 0.211 nan 8.280 nan 0.000 0.549 38 L N -0.549 120.675 121.223 0.001 0.000 2.093 38 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 38 L C 1.982 178.759 176.870 -0.156 0.000 1.085 38 L CA 1.257 56.046 54.840 -0.085 0.000 0.755 38 L CB -0.664 41.315 42.059 -0.133 0.000 0.904 38 L HN -0.053 nan 8.230 nan 0.000 0.435 39 V N -0.640 119.117 119.914 -0.261 0.000 2.270 39 V HA -0.274 3.846 4.120 -0.000 0.000 0.245 39 V C 2.475 178.508 176.094 -0.101 0.000 1.043 39 V CA 2.212 64.375 62.300 -0.229 0.000 1.014 39 V CB -1.011 30.642 31.823 -0.284 0.000 0.645 39 V HN 0.527 nan 8.190 nan 0.000 0.447 40 T N 0.630 115.154 114.554 -0.050 0.000 2.622 40 T HA -0.235 4.115 4.350 -0.000 0.000 0.266 40 T C 2.075 176.758 174.700 -0.028 0.000 1.047 40 T CA 1.902 63.994 62.100 -0.014 0.000 1.159 40 T CB -0.586 68.304 68.868 0.036 0.000 0.863 40 T HN 0.569 nan 8.240 nan 0.000 0.422 41 A N 1.159 123.962 122.820 -0.028 0.000 1.948 41 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 41 A C 2.537 180.100 177.584 -0.034 0.000 1.177 41 A CA 2.321 54.338 52.037 -0.035 0.000 0.636 41 A CB -1.283 17.699 19.000 -0.030 0.000 0.815 41 A HN 0.525 nan 8.150 nan 0.000 0.449 42 T N 0.064 114.591 114.554 -0.044 0.000 2.777 42 T HA 0.063 4.412 4.350 -0.000 0.000 0.266 42 T C 2.259 176.939 174.700 -0.033 0.000 1.040 42 T CA 1.383 63.457 62.100 -0.043 0.000 1.141 42 T CB -0.470 68.363 68.868 -0.059 0.000 0.868 42 T HN 0.626 nan 8.240 nan 0.000 0.444 43 A N 0.979 123.779 122.820 -0.033 0.000 1.892 43 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 43 A C 2.707 180.284 177.584 -0.011 0.000 1.188 43 A CA 1.812 53.836 52.037 -0.021 0.000 0.631 43 A CB -1.455 17.533 19.000 -0.019 0.000 0.822 43 A HN 0.642 nan 8.150 nan 0.000 0.447 44 C N -1.268 118.023 119.300 -0.016 0.000 2.413 44 C HA -0.077 4.383 4.460 -0.000 0.000 0.276 44 C C 2.740 177.731 174.990 0.001 0.000 1.248 44 C CA 1.051 60.062 59.018 -0.011 0.000 1.742 44 C CB -1.399 26.328 27.740 -0.021 0.000 2.017 44 C HN 0.474 nan 8.230 nan 0.000 0.481 45 V N 1.524 121.437 119.914 -0.001 0.000 2.295 45 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 45 V C 2.745 178.865 176.094 0.043 0.000 1.049 45 V CA 2.249 64.557 62.300 0.014 0.000 1.024 45 V CB -1.364 30.456 31.823 -0.005 0.000 0.648 45 V HN 0.606 nan 8.190 nan 0.000 0.447 46 A N -0.084 122.750 122.820 0.024 0.000 1.883 46 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 46 A C 2.405 180.047 177.584 0.097 0.000 1.186 46 A CA 2.652 54.716 52.037 0.045 0.000 0.624 46 A CB -1.023 17.983 19.000 0.010 0.000 0.822 46 A HN 0.514 nan 8.150 nan 0.000 0.444 47 T N 0.150 114.733 114.554 0.050 0.000 2.777 47 T HA 0.061 4.411 4.350 -0.000 0.000 0.266 47 T C 2.205 176.922 174.700 0.028 0.000 1.040 47 T CA 1.367 63.487 62.100 0.032 0.000 1.141 47 T CB -0.407 68.465 68.868 0.007 0.000 0.868 47 T HN 0.589 nan 8.240 nan 0.000 0.444 48 A N 0.579 123.420 122.820 0.034 0.000 1.933 48 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 48 A C 2.067 179.667 177.584 0.028 0.000 1.175 48 A CA 1.456 53.504 52.037 0.018 0.000 0.628 48 A CB -0.925 18.087 19.000 0.020 0.000 0.814 48 A HN 0.612 nan 8.150 nan 0.000 0.444 49 Y N 0.571 120.849 120.300 -0.037 0.000 2.133 49 Y HA -0.049 4.501 4.550 -0.000 0.000 0.287 49 Y C 2.639 178.511 175.900 -0.047 0.000 1.134 49 Y CA 1.377 59.454 58.100 -0.038 0.000 1.133 49 Y CB -0.661 37.780 38.460 -0.031 0.000 0.987 49 Y HN 0.297 nan 8.280 nan 0.000 0.502 50 A N 0.974 123.777 122.820 -0.028 0.000 1.865 50 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 50 A C 2.461 179.924 177.584 -0.201 0.000 1.191 50 A CA 2.476 54.437 52.037 -0.127 0.000 0.623 50 A CB -1.709 17.294 19.000 0.004 0.000 0.826 50 A HN 0.680 nan 8.150 nan 0.000 0.444 51 A N -0.167 122.570 122.820 -0.138 0.000 1.865 51 A HA -0.222 4.097 4.320 -0.000 0.000 0.217 51 A C 2.191 179.662 177.584 -0.189 0.000 1.191 51 A CA 2.312 54.258 52.037 -0.151 0.000 0.623 51 A CB -0.560 18.382 19.000 -0.096 0.000 0.826 51 A HN 0.446 nan 8.150 nan 0.000 0.444 52 K N 0.299 120.592 120.400 -0.178 0.000 2.059 52 K HA -0.235 4.085 4.320 -0.000 0.000 0.212 52 K C 1.686 178.150 176.600 -0.227 0.000 1.050 52 K CA 2.175 58.356 56.287 -0.176 0.000 0.927 52 K CB -0.673 31.735 32.500 -0.153 0.000 0.714 52 K HN 0.559 nan 8.250 nan 0.000 0.447 53 N N 0.510 119.015 118.700 -0.325 0.000 2.039 53 N HA -0.142 4.598 4.740 -0.000 0.000 0.193 53 N C 2.069 177.411 175.510 -0.280 0.000 1.044 53 N CA 1.606 54.469 53.050 -0.312 0.000 0.847 53 N CB -0.488 37.751 38.487 -0.414 0.000 1.030 53 N HN 0.010 nan 8.380 nan 0.000 0.422 54 V N 1.631 121.342 119.914 -0.338 0.000 2.252 54 V HA -0.207 3.913 4.120 -0.000 0.000 0.249 54 V C 2.596 178.333 176.094 -0.594 0.000 1.056 54 V CA 1.405 63.390 62.300 -0.524 0.000 1.022 54 V CB -0.663 30.825 31.823 -0.557 0.000 0.641 54 V HN 0.065 nan 8.190 nan 0.000 0.445 55 V N -0.196 119.493 119.914 -0.375 0.000 2.332 55 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 55 V C 2.563 178.584 176.094 -0.122 0.000 1.055 55 V CA 2.689 64.855 62.300 -0.225 0.000 1.038 55 V CB -1.028 30.713 31.823 -0.137 0.000 0.651 55 V HN 0.649 nan 8.190 nan 0.000 0.450 56 T N -0.539 113.939 114.554 -0.127 0.000 2.684 56 T HA -0.281 4.069 4.350 -0.000 0.000 0.267 56 T C 1.928 176.615 174.700 -0.020 0.000 1.036 56 T CA 1.873 63.933 62.100 -0.068 0.000 1.148 56 T CB -0.282 68.536 68.868 -0.083 0.000 0.863 56 T HN 0.566 nan 8.240 nan 0.000 0.436 57 Q N -0.018 119.761 119.800 -0.035 0.000 2.096 57 Q HA -0.029 4.311 4.340 -0.000 0.000 0.204 57 Q C 2.132 178.287 176.000 0.259 0.000 0.982 57 Q CA 1.519 57.368 55.803 0.077 0.000 0.850 57 Q CB -0.358 28.422 28.738 0.069 0.000 0.901 57 Q HN 0.578 nan 8.270 nan 0.000 0.422 58 F N 0.046 119.975 119.950 -0.035 0.000 2.146 58 F HA -0.209 4.318 4.527 -0.000 0.000 0.298 58 F C 2.136 177.919 175.800 -0.029 0.000 1.096 58 F CA -0.099 57.883 58.000 -0.030 0.000 1.275 58 F CB -0.036 38.947 39.000 -0.029 0.000 1.008 58 F HN 0.106 nan 8.300 nan 0.000 0.480 59 I N 0.601 121.270 120.570 0.166 0.000 2.163 59 I HA -0.280 3.889 4.170 -0.000 0.000 0.243 59 I C 2.581 178.728 176.117 0.050 0.000 1.085 59 I CA 1.842 63.187 61.300 0.076 0.000 1.347 59 I CB -1.585 36.436 38.000 0.034 0.000 1.044 59 I HN 0.102 nan 8.210 nan 0.000 0.408 60 S N 0.359 116.088 115.700 0.048 0.000 2.555 60 S HA -0.082 4.387 4.470 -0.000 0.000 0.230 60 S C 1.944 176.558 174.600 0.024 0.000 0.978 60 S CA 0.798 59.014 58.200 0.027 0.000 0.934 60 S CB -0.687 62.524 63.200 0.019 0.000 0.766 60 S HN 0.568 nan 8.310 nan 0.000 0.533 61 S N 1.608 117.331 115.700 0.038 0.000 2.481 61 S HA 0.147 4.617 4.470 -0.000 0.000 0.231 61 S C 1.537 176.129 174.600 -0.013 0.000 0.996 61 S CA 0.305 58.509 58.200 0.006 0.000 0.942 61 S CB -0.653 62.537 63.200 -0.017 0.000 0.768 61 S HN 0.555 nan 8.310 nan 0.000 0.520 62 L N 2.107 123.327 121.223 -0.006 0.000 2.558 62 L HA 0.202 4.542 4.340 -0.000 0.000 0.225 62 L C 1.227 178.086 176.870 -0.018 0.000 1.128 62 L CA 0.069 54.900 54.840 -0.016 0.000 0.868 62 L CB -0.177 41.874 42.059 -0.012 0.000 1.006 62 L HN 0.438 nan 8.230 nan 0.000 0.454 63 S N -0.199 115.493 115.700 -0.013 0.000 2.707 63 S HA 0.589 5.059 4.470 -0.000 0.000 0.276 63 S C 0.456 175.042 174.600 -0.023 0.000 1.179 63 S CA -0.605 57.584 58.200 -0.018 0.000 0.992 63 S CB 1.445 64.637 63.200 -0.014 0.000 1.030 63 S HN 0.107 nan 8.310 nan 0.000 0.554 64 A N 1.988 124.791 122.820 -0.028 0.000 2.592 64 A HA 0.363 4.683 4.320 -0.000 0.000 0.250 64 A C 0.924 178.492 177.584 -0.027 0.000 1.017 64 A CA 0.215 52.233 52.037 -0.033 0.000 0.794 64 A CB -1.209 17.769 19.000 -0.037 0.000 0.917 64 A HN 1.367 nan 8.150 nan 0.000 0.515 65 S N 2.342 118.025 115.700 -0.029 0.000 2.632 65 S HA 0.539 5.008 4.470 -0.000 0.000 0.267 65 S C 1.443 176.028 174.600 -0.024 0.000 1.276 65 S CA -0.223 57.962 58.200 -0.025 0.000 0.998 65 S CB 1.285 64.468 63.200 -0.027 0.000 0.953 65 S HN 1.729 nan 8.310 nan 0.000 0.547 66 A N 1.374 124.182 122.820 -0.019 0.000 1.948 66 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 66 A C 1.932 179.505 177.584 -0.020 0.000 1.177 66 A CA 1.938 53.965 52.037 -0.017 0.000 0.636 66 A CB -1.172 17.821 19.000 -0.013 0.000 0.815 66 A HN 1.000 nan 8.150 nan 0.000 0.449 67 D N -0.386 120.001 120.400 -0.022 0.000 2.224 67 D HA -0.077 4.563 4.640 -0.000 0.000 0.205 67 D C 1.787 178.068 176.300 -0.031 0.000 0.965 67 D CA 1.420 55.406 54.000 -0.024 0.000 0.852 67 D CB -0.631 40.154 40.800 -0.025 0.000 0.947 67 D HN 0.278 nan 8.370 nan 0.000 0.494 68 V N 1.209 121.100 119.914 -0.037 0.000 2.346 68 V HA -0.147 3.973 4.120 -0.000 0.000 0.244 68 V C 2.839 178.904 176.094 -0.048 0.000 1.037 68 V CA 0.871 63.141 62.300 -0.049 0.000 1.029 68 V CB -0.491 31.300 31.823 -0.053 0.000 0.663 68 V HN 0.163 nan 8.190 nan 0.000 0.454 69 L N 0.426 121.628 121.223 -0.036 0.000 2.187 69 L HA -0.152 4.188 4.340 -0.000 0.000 0.213 69 L C 2.562 179.419 176.870 -0.020 0.000 1.100 69 L CA 1.380 56.203 54.840 -0.028 0.000 0.765 69 L CB -0.733 41.315 42.059 -0.019 0.000 0.904 69 L HN 0.380 nan 8.230 nan 0.000 0.437 70 A N -0.433 122.375 122.820 -0.020 0.000 2.172 70 A HA -0.032 4.288 4.320 -0.000 0.000 0.216 70 A C 1.859 179.436 177.584 -0.011 0.000 1.154 70 A CA 1.031 53.060 52.037 -0.012 0.000 0.701 70 A CB -0.305 18.688 19.000 -0.013 0.000 0.789 70 A HN 0.473 nan 8.150 nan 0.000 0.465 71 L N -1.380 119.827 121.223 -0.026 0.000 3.069 71 L HA 0.125 4.465 4.340 -0.000 0.000 0.271 71 L C 2.112 178.948 176.870 -0.057 0.000 1.201 71 L CA 0.550 55.369 54.840 -0.034 0.000 1.015 71 L CB 0.178 42.202 42.059 -0.058 0.000 1.371 71 L HN 0.395 nan 8.230 nan 0.000 0.574 72 S N 1.637 117.316 115.700 -0.034 0.000 2.353 72 S HA -0.125 4.345 4.470 -0.000 0.000 0.222 72 S C 0.888 175.544 174.600 0.092 0.000 1.035 72 S CA 1.219 59.402 58.200 -0.028 0.000 1.025 72 S CB 0.128 63.328 63.200 -0.000 0.000 0.902 72 S HN 0.554 nan 8.310 nan 0.000 0.440 73 K N -0.400 120.095 120.400 0.159 0.000 2.443 73 K HA 0.673 4.993 4.320 -0.000 0.000 0.251 73 K C -1.152 175.564 176.600 0.193 0.000 0.972 73 K CA -0.996 55.475 56.287 0.306 0.000 0.833 73 K CB 1.670 34.270 32.500 0.166 0.000 1.317 73 K HN 0.317 nan 8.250 nan 0.000 0.441 74 I N 1.070 121.728 120.570 0.147 0.000 2.569 74 I HA 0.243 4.412 4.170 -0.000 0.000 0.296 74 I C -1.265 174.755 176.117 -0.162 0.000 1.028 74 I CA -0.726 60.575 61.300 0.002 0.000 1.082 74 I CB 2.038 40.059 38.000 0.035 0.000 1.264 74 I HN 0.912 nan 8.210 nan 0.000 0.429 75 E N 7.885 127.983 120.200 -0.169 0.000 2.129 75 E HA 0.526 4.876 4.350 -0.000 0.000 0.268 75 E C -1.486 174.937 176.600 -0.295 0.000 0.900 75 E CA -0.709 55.556 56.400 -0.224 0.000 0.755 75 E CB 1.836 31.446 29.700 -0.152 0.000 1.117 75 E HN 0.513 nan 8.360 nan 0.000 0.410 76 I N 2.821 123.145 120.570 -0.409 0.000 2.412 76 I HA 0.260 4.430 4.170 -0.000 0.000 0.296 76 I C 0.089 175.984 176.117 -0.371 0.000 0.987 76 I CA -1.083 59.916 61.300 -0.502 0.000 1.180 76 I CB 1.744 39.289 38.000 -0.759 0.000 1.340 76 I HN 0.512 nan 8.210 nan 0.000 0.455 77 K N 6.060 126.303 120.400 -0.261 0.000 2.273 77 K HA 0.312 4.632 4.320 -0.000 0.000 0.287 77 K C 0.797 177.279 176.600 -0.197 0.000 1.089 77 K CA -0.352 55.830 56.287 -0.175 0.000 0.909 77 K CB 0.636 33.091 32.500 -0.074 0.000 1.123 77 K HN 0.664 nan 8.250 nan 0.000 0.473 78 L N 2.179 123.224 121.223 -0.296 0.000 2.079 78 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 78 L C 1.333 178.218 176.870 0.026 0.000 1.081 78 L CA 1.158 55.745 54.840 -0.422 0.000 0.752 78 L CB -0.453 41.353 42.059 -0.421 0.000 0.896 78 L HN 0.596 nan 8.230 nan 0.000 0.433 79 S N -1.483 114.249 115.700 0.053 0.000 3.983 79 S HA 0.182 4.652 4.470 -0.000 0.000 0.194 79 S C 0.088 174.748 174.600 0.099 0.000 1.464 79 S CA -0.237 58.030 58.200 0.113 0.000 1.021 79 S CB 0.294 63.545 63.200 0.085 0.000 1.424 79 S HN 0.402 nan 8.310 nan 0.000 0.473 80 D N 0.079 120.557 120.400 0.131 0.000 2.788 80 D HA 0.146 4.786 4.640 -0.000 0.000 0.447 80 D C -0.761 175.646 176.300 0.179 0.000 1.215 80 D CA -0.174 53.903 54.000 0.129 0.000 1.028 80 D CB 0.169 41.026 40.800 0.095 0.000 1.694 80 D HN 0.541 nan 8.370 nan 0.000 0.352 81 I N 3.260 123.981 120.570 0.253 0.000 2.371 81 I HA 0.349 4.519 4.170 -0.000 0.000 0.282 81 I C -2.098 174.252 176.117 0.387 0.000 1.031 81 I CA -1.888 59.617 61.300 0.340 0.000 1.180 81 I CB 1.270 39.571 38.000 0.502 0.000 1.336 81 I HN -0.115 nan 8.210 nan 0.000 0.467 82 P HA 0.004 nan 4.420 nan 0.000 0.267 82 P C -0.342 177.111 177.300 0.256 0.000 1.201 82 P CA 0.030 63.277 63.100 0.244 0.000 0.775 82 P CB 0.718 32.496 31.700 0.129 0.000 0.854 83 E N 0.151 120.375 120.200 0.041 0.000 2.398 83 E HA 0.215 4.564 4.350 -0.000 0.000 0.263 83 E C 1.404 177.932 176.600 -0.121 0.000 1.046 83 E CA 0.548 56.780 56.400 -0.281 0.000 0.908 83 E CB -0.202 29.241 29.700 -0.429 0.000 0.963 83 E HN 0.765 nan 8.360 nan 0.000 0.431 84 G N 2.536 111.254 108.800 -0.138 0.000 2.530 84 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.247 84 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.247 84 G C 0.174 175.059 174.900 -0.025 0.000 1.067 84 G CA 0.422 45.476 45.100 -0.078 0.000 0.650 84 G HN 0.367 nan 8.290 nan 0.000 0.531 85 K N 1.472 121.883 120.400 0.018 0.000 2.349 85 K HA 0.317 4.637 4.320 -0.000 0.000 0.289 85 K C 0.023 176.678 176.600 0.092 0.000 1.064 85 K CA -0.522 55.791 56.287 0.042 0.000 0.947 85 K CB 0.919 33.452 32.500 0.056 0.000 1.007 85 K HN 0.444 nan 8.250 nan 0.000 0.478 86 N N 1.657 120.384 118.700 0.044 0.000 2.499 86 N HA 0.196 4.936 4.740 -0.000 0.000 0.281 86 N C -1.155 174.402 175.510 0.077 0.000 1.098 86 N CA -0.367 52.726 53.050 0.072 0.000 0.979 86 N CB 0.810 39.270 38.487 -0.045 0.000 1.121 86 N HN 0.122 nan 8.380 nan 0.000 0.466 87 V N 1.439 121.441 119.914 0.146 0.000 2.680 87 V HA 0.825 4.945 4.120 -0.000 0.000 0.309 87 V C -0.348 175.787 176.094 0.068 0.000 1.052 87 V CA -1.040 61.273 62.300 0.022 0.000 0.908 87 V CB 1.336 33.144 31.823 -0.025 0.000 1.001 87 V HN 0.851 nan 8.190 nan 0.000 0.431 88 A N 4.007 126.773 122.820 -0.090 0.000 2.343 88 A HA 0.955 5.275 4.320 -0.000 0.000 0.316 88 A C -1.229 176.206 177.584 -0.248 0.000 1.104 88 A CA -0.306 51.804 52.037 0.122 0.000 0.768 88 A CB 0.778 20.033 19.000 0.424 0.000 1.213 88 A HN 0.577 nan 8.150 nan 0.000 0.456 89 F N 0.462 120.478 119.950 0.109 0.000 2.594 89 F HA 0.590 5.117 4.527 -0.000 0.000 0.335 89 F C 0.490 176.328 175.800 0.062 0.000 1.058 89 F CA -0.903 57.139 58.000 0.071 0.000 0.981 89 F CB 1.809 40.838 39.000 0.048 0.000 1.289 89 F HN 0.501 nan 8.300 nan 0.000 0.490 90 K N 1.041 121.600 120.400 0.267 0.000 2.262 90 K HA 0.287 4.607 4.320 -0.000 0.000 0.282 90 K C -1.927 174.819 176.600 0.243 0.000 1.066 90 K CA -0.337 56.056 56.287 0.176 0.000 0.901 90 K CB 0.712 33.272 32.500 0.100 0.000 1.089 90 K HN 0.678 nan 8.250 nan 0.000 0.476 91 W N 5.523 126.818 121.300 -0.009 0.000 2.715 91 W HA 0.313 4.973 4.660 -0.000 0.000 0.331 91 W C -0.659 175.829 176.519 -0.053 0.000 1.031 91 W CA -0.655 56.670 57.345 -0.034 0.000 1.237 91 W CB 0.906 30.337 29.460 -0.047 0.000 1.378 91 W HN 0.743 nan 8.180 nan 0.000 0.454 92 R N 4.692 124.867 120.500 -0.542 0.000 3.251 92 R HA -0.208 4.132 4.340 -0.000 0.000 0.249 92 R C 1.212 177.334 176.300 -0.298 0.000 0.949 92 R CA 1.266 57.026 56.100 -0.566 0.000 0.645 92 R CB -1.650 28.054 30.300 -0.992 0.000 1.065 92 R HN 1.419 nan 8.270 nan 0.000 0.452 93 G N -0.558 108.141 108.800 -0.168 0.000 2.284 93 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.268 93 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.268 93 G C 0.158 175.007 174.900 -0.085 0.000 0.980 93 G CA 1.373 46.409 45.100 -0.107 0.000 0.631 93 G HN 0.455 nan 8.290 nan 0.000 0.548 94 K N 0.706 121.052 120.400 -0.090 0.000 2.203 94 K HA 0.519 4.839 4.320 -0.000 0.000 0.251 94 K C -2.755 173.819 176.600 -0.043 0.000 0.944 94 K CA -2.323 53.920 56.287 -0.075 0.000 0.829 94 K CB 2.004 34.451 32.500 -0.088 0.000 1.125 94 K HN -0.086 nan 8.250 nan 0.000 0.430 95 P HA -0.040 nan 4.420 nan 0.000 0.266 95 P C -1.229 175.919 177.300 -0.254 0.000 1.195 95 P CA -0.196 62.784 63.100 -0.200 0.000 0.768 95 P CB 0.397 31.880 31.700 -0.363 0.000 0.838 96 L N 5.093 126.246 121.223 -0.117 0.000 2.342 96 L HA 0.507 4.847 4.340 -0.000 0.000 0.276 96 L C -1.431 175.505 176.870 0.110 0.000 0.997 96 L CA -0.488 54.335 54.840 -0.029 0.000 0.838 96 L CB 0.129 42.257 42.059 0.115 0.000 1.224 96 L HN 0.081 nan 8.230 nan 0.000 0.416 97 F N 4.927 124.935 119.950 0.097 0.000 2.404 97 F HA 0.557 5.084 4.527 -0.000 0.000 0.345 97 F C 0.239 176.156 175.800 0.194 0.000 1.110 97 F CA -0.839 57.245 58.000 0.142 0.000 1.130 97 F CB 1.573 40.592 39.000 0.032 0.000 1.129 97 F HN 0.110 nan 8.300 nan 0.000 0.500 98 V N 4.612 124.829 119.914 0.505 0.000 2.439 98 V HA 0.379 4.499 4.120 -0.000 0.000 0.277 98 V C -0.197 176.168 176.094 0.451 0.000 1.008 98 V CA -0.895 61.645 62.300 0.399 0.000 0.846 98 V CB 1.205 33.223 31.823 0.326 0.000 1.031 98 V HN 0.713 nan 8.190 nan 0.000 0.441 99 R N 2.401 123.171 120.500 0.449 0.000 2.474 99 R HA 0.487 4.827 4.340 -0.000 0.000 0.295 99 R C -0.592 175.995 176.300 0.478 0.000 0.980 99 R CA -0.634 55.701 56.100 0.392 0.000 0.934 99 R CB 1.165 31.614 30.300 0.247 0.000 1.101 99 R HN 0.846 nan 8.270 nan 0.000 0.469 100 H N 4.318 123.508 119.070 0.199 0.000 2.640 100 H HA 0.212 4.767 4.556 -0.000 0.000 0.297 100 H C -0.418 174.785 175.328 -0.208 0.000 1.073 100 H CA -0.686 55.223 56.048 -0.232 0.000 1.305 100 H CB 0.559 30.152 29.762 -0.281 0.000 1.404 100 H HN 0.387 nan 8.280 nan 0.000 0.459 101 R N 3.781 124.204 120.500 -0.130 0.000 2.343 101 R HA -0.014 4.326 4.340 -0.000 0.000 0.326 101 R C 1.323 177.434 176.300 -0.315 0.000 1.055 101 R CA 0.195 56.197 56.100 -0.163 0.000 0.961 101 R CB 0.816 31.065 30.300 -0.086 0.000 0.978 101 R HN 0.791 nan 8.270 nan 0.000 0.443 102 T N 1.475 115.864 114.554 -0.275 0.000 2.411 102 T HA -0.260 4.090 4.350 -0.000 0.000 0.240 102 T C 1.115 175.685 174.700 -0.216 0.000 1.311 102 T CA 1.240 63.171 62.100 -0.280 0.000 1.306 102 T CB -0.014 68.746 68.868 -0.180 0.000 0.872 102 T HN 0.616 nan 8.240 nan 0.000 0.390 103 Q N -0.277 119.437 119.800 -0.144 0.000 2.353 103 Q HA 0.512 4.852 4.340 -0.000 0.000 0.226 103 Q C 1.448 177.401 176.000 -0.080 0.000 0.741 103 Q CA 0.326 56.063 55.803 -0.108 0.000 0.934 103 Q CB 0.442 29.123 28.738 -0.094 0.000 1.292 103 Q HN 0.567 nan 8.270 nan 0.000 0.481 104 A N 0.783 123.559 122.820 -0.073 0.000 2.797 104 A HA 0.210 4.530 4.320 -0.000 0.000 0.287 104 A C 0.592 178.149 177.584 -0.046 0.000 1.369 104 A CA 0.103 52.108 52.037 -0.054 0.000 0.968 104 A CB -0.098 18.871 19.000 -0.051 0.000 1.069 104 A HN 0.245 nan 8.150 nan 0.000 0.571 105 E N -0.852 119.319 120.200 -0.048 0.000 2.399 105 E HA 0.205 4.555 4.350 -0.000 0.000 0.206 105 E C 0.876 177.468 176.600 -0.014 0.000 0.812 105 E CA 0.109 56.492 56.400 -0.030 0.000 1.138 105 E CB 0.262 29.938 29.700 -0.040 0.000 1.140 105 E HN 0.649 nan 8.360 nan 0.000 0.536 106 I N 1.874 122.428 120.570 -0.027 0.000 3.646 106 I HA -0.005 4.165 4.170 -0.000 0.000 0.301 106 I C 1.077 177.184 176.117 -0.016 0.000 1.276 106 I CA 0.275 61.565 61.300 -0.017 0.000 1.254 106 I CB -0.116 37.867 38.000 -0.029 0.000 1.020 106 I HN 0.092 nan 8.210 nan 0.000 0.473 107 N N 0.138 118.827 118.700 -0.017 0.000 3.046 107 N HA -0.036 4.704 4.740 -0.000 0.000 0.240 107 N C 1.597 177.103 175.510 -0.007 0.000 1.017 107 N CA 0.144 53.184 53.050 -0.016 0.000 1.126 107 N CB -0.217 38.255 38.487 -0.024 0.000 1.642 107 N HN 0.171 nan 8.380 nan 0.000 0.548 108 Q N 0.707 120.501 119.800 -0.010 0.000 2.112 108 Q HA -0.100 4.240 4.340 -0.000 0.000 0.206 108 Q C -0.135 175.878 176.000 0.021 0.000 0.987 108 Q CA 1.437 57.238 55.803 -0.004 0.000 0.858 108 Q CB 0.275 29.005 28.738 -0.014 0.000 0.905 108 Q HN 0.180 nan 8.270 nan 0.000 0.420 109 E N -1.840 118.378 120.200 0.030 0.000 3.167 109 E HA 0.299 4.649 4.350 -0.000 0.000 0.210 109 E C -0.874 175.755 176.600 0.049 0.000 1.004 109 E CA 0.135 56.572 56.400 0.061 0.000 1.256 109 E CB 1.541 31.291 29.700 0.083 0.000 1.193 109 E HN 0.325 nan 8.360 nan 0.000 0.448 110 A N 0.027 122.864 122.820 0.027 0.000 2.631 110 A HA 0.207 4.527 4.320 -0.000 0.000 0.258 110 A C 0.815 178.398 177.584 -0.001 0.000 1.027 110 A CA -0.207 51.838 52.037 0.013 0.000 1.015 110 A CB 0.475 19.479 19.000 0.007 0.000 1.206 110 A HN 0.062 nan 8.150 nan 0.000 0.556 111 E N 0.018 120.221 120.200 0.006 0.000 2.641 111 E HA 0.161 4.511 4.350 -0.000 0.000 0.224 111 E C 0.321 176.926 176.600 0.008 0.000 0.951 111 E CA 0.255 56.654 56.400 -0.001 0.000 1.102 111 E CB 1.299 30.997 29.700 -0.003 0.000 1.091 111 E HN 0.545 nan 8.360 nan 0.000 0.507 112 V N 0.588 120.517 119.914 0.024 0.000 2.975 112 V HA -0.059 4.061 4.120 -0.000 0.000 0.300 112 V C 0.380 176.490 176.094 0.026 0.000 1.186 112 V CA 0.456 62.780 62.300 0.040 0.000 1.311 112 V CB 0.707 32.573 31.823 0.070 0.000 0.917 112 V HN 0.088 nan 8.190 nan 0.000 0.512 113 D N 2.954 123.372 120.400 0.030 0.000 2.863 113 D HA 0.234 4.874 4.640 -0.000 0.000 0.323 113 D C -0.324 175.992 176.300 0.027 0.000 1.286 113 D CA -0.341 53.672 54.000 0.021 0.000 0.921 113 D CB 1.006 41.815 40.800 0.015 0.000 1.024 113 D HN 0.535 nan 8.370 nan 0.000 0.505 114 V N 2.625 122.555 119.914 0.028 0.000 2.153 114 V HA 0.005 4.125 4.120 -0.000 0.000 0.250 114 V C 1.770 177.873 176.094 0.015 0.000 1.334 114 V CA -0.175 62.141 62.300 0.026 0.000 1.249 114 V CB 0.186 32.020 31.823 0.019 0.000 1.371 114 V HN 0.296 nan 8.190 nan 0.000 0.498 115 S N 3.188 118.897 115.700 0.015 0.000 2.435 115 S HA -0.255 4.215 4.470 -0.000 0.000 0.250 115 S C 0.985 175.590 174.600 0.008 0.000 1.065 115 S CA 1.728 59.935 58.200 0.012 0.000 1.243 115 S CB -0.218 62.989 63.200 0.011 0.000 1.158 115 S HN 0.708 nan 8.310 nan 0.000 0.430 116 K N 1.573 121.975 120.400 0.005 0.000 2.273 116 K HA 0.461 4.781 4.320 -0.000 0.000 0.287 116 K C -0.907 175.688 176.600 -0.009 0.000 1.089 116 K CA -0.033 56.253 56.287 -0.002 0.000 0.909 116 K CB 0.624 33.121 32.500 -0.004 0.000 1.123 116 K HN 0.072 nan 8.250 nan 0.000 0.473 117 L N 2.267 123.484 121.223 -0.011 0.000 2.334 117 L HA 0.351 4.691 4.340 -0.000 0.000 0.277 117 L C 1.256 178.104 176.870 -0.037 0.000 1.075 117 L CA 0.007 54.835 54.840 -0.020 0.000 0.804 117 L CB 1.226 43.280 42.059 -0.008 0.000 1.174 117 L HN 0.614 nan 8.230 nan 0.000 0.438 118 R N 1.210 121.678 120.500 -0.053 0.000 2.307 118 R HA 0.046 4.386 4.340 -0.000 0.000 0.199 118 R C -0.515 175.720 176.300 -0.109 0.000 1.000 118 R CA 0.571 56.627 56.100 -0.075 0.000 1.023 118 R CB 0.149 30.403 30.300 -0.076 0.000 0.908 118 R HN 0.679 nan 8.270 nan 0.000 0.473 119 D N -0.415 119.937 120.400 -0.080 0.000 2.966 119 D HA 0.119 4.759 4.640 -0.000 0.000 0.222 119 D C -2.664 173.621 176.300 -0.025 0.000 1.292 119 D CA -1.879 52.067 54.000 -0.090 0.000 0.907 119 D CB 2.208 42.972 40.800 -0.060 0.000 1.621 119 D HN -0.081 nan 8.370 nan 0.000 0.557 120 P HA 0.002 nan 4.420 nan 0.000 0.238 120 P C -0.319 177.024 177.300 0.071 0.000 1.679 120 P CA -0.017 63.100 63.100 0.028 0.000 1.080 120 P CB -0.270 31.441 31.700 0.018 0.000 1.961 121 Q N 2.317 122.162 119.800 0.075 0.000 2.389 121 Q HA 0.130 4.470 4.340 -0.000 0.000 0.244 121 Q C -0.845 175.230 176.000 0.125 0.000 1.056 121 Q CA -0.083 55.780 55.803 0.101 0.000 0.908 121 Q CB -0.114 28.674 28.738 0.083 0.000 1.273 121 Q HN 0.329 nan 8.270 nan 0.000 0.471 122 H N 3.945 123.045 119.070 0.050 0.000 2.860 122 H HA 0.179 4.735 4.556 -0.000 0.000 0.312 122 H C -0.388 174.975 175.328 0.058 0.000 0.995 122 H CA -0.448 55.628 56.048 0.047 0.000 1.311 122 H CB 1.113 30.897 29.762 0.037 0.000 1.478 122 H HN 0.700 nan 8.280 nan 0.000 0.508 123 D N 3.813 124.277 120.400 0.107 0.000 2.271 123 D HA -0.144 4.496 4.640 -0.000 0.000 0.207 123 D C 1.996 178.408 176.300 0.187 0.000 0.983 123 D CA 0.844 54.922 54.000 0.129 0.000 0.878 123 D CB 0.385 41.222 40.800 0.062 0.000 0.920 123 D HN 0.603 nan 8.370 nan 0.000 0.479 124 L N 0.122 121.544 121.223 0.332 0.000 2.492 124 L HA -0.043 4.297 4.340 -0.000 0.000 0.223 124 L C 1.495 178.463 176.870 0.164 0.000 1.132 124 L CA 0.353 55.346 54.840 0.255 0.000 0.850 124 L CB -0.019 42.228 42.059 0.314 0.000 0.966 124 L HN -0.121 nan 8.230 nan 0.000 0.454 125 D N 0.922 121.431 120.400 0.182 0.000 2.107 125 D HA -0.010 4.629 4.640 -0.000 0.000 0.204 125 D C 0.768 177.129 176.300 0.102 0.000 0.978 125 D CA 1.235 55.284 54.000 0.082 0.000 0.852 125 D CB 0.210 41.060 40.800 0.083 0.000 1.008 125 D HN 0.124 nan 8.370 nan 0.000 0.458 126 R N -0.187 120.395 120.500 0.136 0.000 2.855 126 R HA 0.447 4.787 4.340 -0.000 0.000 0.261 126 R C -1.054 175.370 176.300 0.208 0.000 1.826 126 R CA -0.123 56.070 56.100 0.155 0.000 1.435 126 R CB 1.751 32.128 30.300 0.128 0.000 1.383 126 R HN -0.082 nan 8.270 nan 0.000 0.583 127 V N 0.388 120.427 119.914 0.208 0.000 4.646 127 V HA 0.502 4.622 4.120 -0.000 0.000 0.314 127 V C -0.535 175.631 176.094 0.119 0.000 1.636 127 V CA -0.648 61.770 62.300 0.198 0.000 0.841 127 V CB 1.824 33.734 31.823 0.145 0.000 1.163 127 V HN 0.455 nan 8.190 nan 0.000 0.461 128 K N -0.688 119.738 120.400 0.043 0.000 2.650 128 K HA 0.234 4.554 4.320 -0.000 0.000 0.308 128 K C -0.807 175.754 176.600 -0.065 0.000 2.561 128 K CA -0.272 55.999 56.287 -0.025 0.000 1.337 128 K CB -0.433 32.027 32.500 -0.066 0.000 3.236 128 K HN 0.324 nan 8.250 nan 0.000 0.678 129 K N 2.349 122.671 120.400 -0.131 0.000 2.508 129 K HA 0.021 4.341 4.320 -0.000 0.000 0.273 129 K C -1.870 174.749 176.600 0.033 0.000 0.964 129 K CA 0.058 56.301 56.287 -0.073 0.000 0.948 129 K CB 0.171 32.715 32.500 0.073 0.000 0.917 129 K HN 0.354 nan 8.250 nan 0.000 0.512 130 P HA -0.075 nan 4.420 nan 0.000 0.207 130 P C 0.632 177.912 177.300 -0.033 0.000 1.208 130 P CA 0.913 64.004 63.100 -0.014 0.000 0.908 130 P CB -0.021 31.651 31.700 -0.045 0.000 0.744 131 E N -0.198 119.913 120.200 -0.148 0.000 2.505 131 E HA -0.108 4.242 4.350 -0.000 0.000 0.197 131 E C -0.516 175.898 176.600 -0.311 0.000 1.111 131 E CA 0.145 56.391 56.400 -0.257 0.000 0.887 131 E CB -1.085 28.397 29.700 -0.364 0.000 0.913 131 E HN 0.444 nan 8.360 nan 0.000 0.517 132 W N 0.387 121.754 121.300 0.111 0.000 2.475 132 W HA 0.442 5.102 4.660 -0.000 0.000 0.320 132 W C -0.950 175.627 176.519 0.096 0.000 1.022 132 W CA -1.160 56.248 57.345 0.105 0.000 1.240 132 W CB 1.903 31.413 29.460 0.083 0.000 1.328 132 W HN -0.216 nan 8.180 nan 0.000 0.439 133 V N 6.903 127.082 119.914 0.442 0.000 2.407 133 V HA 0.577 4.697 4.120 -0.000 0.000 0.291 133 V C -0.808 175.474 176.094 0.312 0.000 1.018 133 V CA -0.742 61.746 62.300 0.314 0.000 0.842 133 V CB 0.981 32.973 31.823 0.281 0.000 0.996 133 V HN 0.478 nan 8.190 nan 0.000 0.426 134 I N 8.044 128.756 120.570 0.236 0.000 2.411 134 I HA 0.468 4.638 4.170 -0.000 0.000 0.284 134 I C -0.620 175.611 176.117 0.189 0.000 1.012 134 I CA -0.309 61.107 61.300 0.193 0.000 1.119 134 I CB 1.551 39.603 38.000 0.088 0.000 1.261 134 I HN 0.418 nan 8.210 nan 0.000 0.448 135 L N 5.951 127.283 121.223 0.181 0.000 2.301 135 L HA 0.592 4.931 4.340 -0.000 0.000 0.264 135 L C -0.469 176.396 176.870 -0.009 0.000 1.016 135 L CA -1.215 53.684 54.840 0.098 0.000 0.821 135 L CB 2.481 44.590 42.059 0.083 0.000 1.346 135 L HN 0.138 nan 8.230 nan 0.000 0.429 136 V N 1.030 120.908 119.914 -0.061 0.000 2.353 136 V HA 0.162 4.282 4.120 -0.000 0.000 0.264 136 V C 1.051 176.971 176.094 -0.289 0.000 1.049 136 V CA -0.312 61.921 62.300 -0.111 0.000 0.896 136 V CB 0.890 32.705 31.823 -0.014 0.000 1.025 136 V HN 0.933 nan 8.190 nan 0.000 0.475 137 G N 4.727 113.158 108.800 -0.615 0.000 3.100 137 G HA2 0.225 4.185 3.960 -0.000 0.000 0.246 137 G HA3 0.225 4.185 3.960 -0.000 0.000 0.246 137 G C -0.002 174.643 174.900 -0.424 0.000 0.898 137 G CA 0.176 44.715 45.100 -0.935 0.000 1.934 137 G HN 0.516 nan 8.290 nan 0.000 0.600 138 V N 0.271 120.023 119.914 -0.270 0.000 2.482 138 V HA 0.194 4.314 4.120 -0.000 0.000 0.295 138 V C 0.299 176.315 176.094 -0.130 0.000 1.026 138 V CA -1.457 60.746 62.300 -0.161 0.000 0.856 138 V CB 1.414 33.168 31.823 -0.115 0.000 1.001 138 V HN 0.328 nan 8.190 nan 0.000 0.424 139 C N 4.667 123.923 119.300 -0.072 0.000 2.648 139 C HA 0.213 4.673 4.460 -0.000 0.000 0.419 139 C C 2.031 177.080 174.990 0.098 0.000 1.352 139 C CA 0.649 59.692 59.018 0.042 0.000 1.816 139 C CB 0.340 28.168 27.740 0.148 0.000 2.598 139 C HN 1.071 nan 8.230 nan 0.000 0.598 140 T N 1.698 116.354 114.554 0.171 0.000 3.317 140 T HA -0.000 4.350 4.350 -0.000 0.000 0.250 140 T C 1.204 176.009 174.700 0.175 0.000 1.106 140 T CA 0.969 63.145 62.100 0.126 0.000 0.986 140 T CB -0.574 68.383 68.868 0.148 0.000 1.010 140 T HN 0.942 nan 8.240 nan 0.000 0.560 141 H N 0.782 119.899 119.070 0.078 0.000 2.283 141 H HA 0.349 4.905 4.556 -0.000 0.000 0.320 141 H C 0.771 176.103 175.328 0.007 0.000 1.074 141 H CA 0.384 56.457 56.048 0.042 0.000 1.476 141 H CB 0.234 30.030 29.762 0.056 0.000 1.465 141 H HN 0.291 nan 8.280 nan 0.000 0.573 142 L N 0.691 121.861 121.223 -0.089 0.000 3.347 142 L HA 0.263 4.603 4.340 -0.000 0.000 0.306 142 L C 0.517 177.364 176.870 -0.038 0.000 1.301 142 L CA 0.300 55.047 54.840 -0.155 0.000 0.985 142 L CB 1.577 43.487 42.059 -0.249 0.000 1.400 142 L HN 0.707 nan 8.230 nan 0.000 0.601 143 G N 0.163 108.957 108.800 -0.010 0.000 2.221 143 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.265 143 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.265 143 G C 0.163 175.054 174.900 -0.015 0.000 1.041 143 G CA 0.204 45.291 45.100 -0.021 0.000 0.807 143 G HN 0.426 nan 8.290 nan 0.000 0.502 144 c N -0.863 117.745 118.600 0.014 0.000 2.335 144 c HA 0.665 5.235 4.570 -0.000 0.000 0.363 144 c C 1.012 175.092 174.090 -0.016 0.000 1.198 144 c CA -0.693 55.638 56.329 0.003 0.000 2.279 144 c CB 1.641 44.164 42.510 0.021 0.000 2.334 144 c HN 0.451 nan 8.230 nan 0.000 0.559 145 V N 4.108 124.012 119.914 -0.016 0.000 2.348 145 V HA 0.249 4.369 4.120 -0.000 0.000 0.270 145 V C -2.054 174.085 176.094 0.075 0.000 1.037 145 V CA -1.050 61.245 62.300 -0.009 0.000 0.872 145 V CB 0.716 32.533 31.823 -0.010 0.000 1.002 145 V HN 0.776 nan 8.190 nan 0.000 0.464 146 P HA 0.282 nan 4.420 nan 0.000 0.270 146 P C -0.504 176.998 177.300 0.336 0.000 1.223 146 P CA -0.010 63.198 63.100 0.180 0.000 0.785 146 P CB 0.659 32.418 31.700 0.098 0.000 0.923 147 I N 0.765 121.521 120.570 0.310 0.000 2.441 147 I HA 0.350 4.519 4.170 -0.000 0.000 0.295 147 I C 1.036 177.288 176.117 0.225 0.000 0.994 147 I CA -0.668 60.794 61.300 0.270 0.000 1.144 147 I CB 2.030 40.165 38.000 0.226 0.000 1.314 147 I HN 0.323 nan 8.210 nan 0.000 0.445 148 A N 4.285 127.139 122.820 0.058 0.000 2.072 148 A HA -0.041 4.279 4.320 -0.000 0.000 0.216 148 A C 1.664 179.181 177.584 -0.110 0.000 1.156 148 A CA 0.845 52.765 52.037 -0.195 0.000 0.701 148 A CB -0.696 18.100 19.000 -0.340 0.000 0.816 148 A HN 0.889 nan 8.150 nan 0.000 0.458 149 N N 0.574 119.267 118.700 -0.012 0.000 2.036 149 N HA -0.186 4.554 4.740 -0.000 0.000 0.195 149 N C 1.871 177.384 175.510 0.004 0.000 1.037 149 N CA 1.765 54.815 53.050 -0.000 0.000 0.855 149 N CB -0.097 38.410 38.487 0.033 0.000 1.033 149 N HN 0.649 nan 8.380 nan 0.000 0.423 150 S N -0.410 115.322 115.700 0.053 0.000 2.907 150 S HA 0.465 4.935 4.470 -0.000 0.000 0.166 150 S C 0.771 175.417 174.600 0.076 0.000 0.956 150 S CA 0.096 58.325 58.200 0.048 0.000 1.531 150 S CB -0.229 63.001 63.200 0.051 0.000 0.573 150 S HN 0.435 nan 8.310 nan 0.000 0.488 151 G N 1.488 110.403 108.800 0.192 0.000 3.313 151 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.563 151 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.563 151 G C -0.149 174.867 174.900 0.194 0.000 1.037 151 G CA 0.169 45.443 45.100 0.291 0.000 0.848 151 G HN 0.726 nan 8.290 nan 0.000 0.416 152 D N 1.252 121.782 120.400 0.217 0.000 2.157 152 D HA -0.159 4.481 4.640 -0.000 0.000 0.191 152 D C 1.677 177.946 176.300 -0.051 0.000 1.004 152 D CA 1.688 55.647 54.000 -0.070 0.000 0.854 152 D CB -0.117 40.433 40.800 -0.416 0.000 0.936 152 D HN 0.420 nan 8.370 nan 0.000 0.446 153 F N -0.412 119.523 119.950 -0.025 0.000 2.873 153 F HA 0.369 4.896 4.527 -0.000 0.000 0.289 153 F C 1.938 177.737 175.800 -0.001 0.000 1.206 153 F CA 0.152 58.149 58.000 -0.006 0.000 1.401 153 F CB 0.270 39.289 39.000 0.032 0.000 0.996 153 F HN 0.116 nan 8.300 nan 0.000 0.511 154 G N 0.001 108.855 108.800 0.091 0.000 2.216 154 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.269 154 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.269 154 G C 1.293 176.174 174.900 -0.032 0.000 0.981 154 G CA 0.502 45.611 45.100 0.015 0.000 0.658 154 G HN 0.717 nan 8.290 nan 0.000 0.539 155 G N -0.643 108.175 108.800 0.030 0.000 2.908 155 G HA2 0.492 4.452 3.960 -0.000 0.000 0.188 155 G HA3 0.492 4.452 3.960 -0.000 0.000 0.188 155 G C 0.109 174.802 174.900 -0.344 0.000 1.903 155 G CA 0.280 45.275 45.100 -0.175 0.000 0.883 155 G HN 0.470 nan 8.290 nan 0.000 0.515 156 Y N -1.963 118.471 120.300 0.223 0.000 2.524 156 Y HA 0.609 5.159 4.550 -0.000 0.000 0.344 156 Y C -1.259 174.881 175.900 0.401 0.000 1.012 156 Y CA -1.134 57.095 58.100 0.214 0.000 1.068 156 Y CB 2.039 40.562 38.460 0.105 0.000 1.249 156 Y HN 0.391 nan 8.280 nan 0.000 0.468 157 Y N 1.586 122.101 120.300 0.357 0.000 2.329 157 Y HA 0.463 5.013 4.550 -0.000 0.000 0.328 157 Y C -1.059 174.964 175.900 0.206 0.000 0.992 157 Y CA -1.786 56.478 58.100 0.274 0.000 1.151 157 Y CB 1.072 39.670 38.460 0.230 0.000 1.150 157 Y HN 0.868 nan 8.280 nan 0.000 0.450 158 C N 10.499 129.563 119.300 -0.393 0.000 2.416 158 C HA 0.339 4.799 4.460 -0.000 0.000 0.355 158 C C -1.104 173.405 174.990 -0.802 0.000 1.211 158 C CA -1.825 56.974 59.018 -0.364 0.000 1.699 158 C CB -0.351 27.358 27.740 -0.051 0.000 2.310 158 C HN 0.778 nan 8.230 nan 0.000 0.539 159 P HA 0.001 nan 4.420 nan 0.000 0.244 159 P C 1.131 178.288 177.300 -0.237 0.000 1.211 159 P CA 0.810 63.687 63.100 -0.372 0.000 0.760 159 P CB -0.183 31.486 31.700 -0.051 0.000 0.961 160 c N -1.278 117.156 118.600 -0.277 0.000 2.564 160 c HA 0.055 4.625 4.570 -0.000 0.000 0.281 160 c C 1.566 175.242 174.090 -0.689 0.000 1.314 160 c CA 0.886 56.969 56.329 -0.409 0.000 1.706 160 c CB -1.579 40.759 42.510 -0.288 0.000 2.109 160 c HN 0.390 nan 8.230 nan 0.000 0.502 161 H N -1.404 117.668 119.070 0.003 0.000 2.904 161 H HA 0.413 4.969 4.556 -0.000 0.000 0.242 161 H C 1.028 176.335 175.328 -0.035 0.000 1.193 161 H CA 0.631 56.701 56.048 0.037 0.000 0.946 161 H CB 0.105 29.954 29.762 0.145 0.000 2.135 161 H HN 0.465 nan 8.280 nan 0.000 0.652 162 G N 0.435 109.201 108.800 -0.057 0.000 4.686 162 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.235 162 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.235 162 G C 0.240 174.929 174.900 -0.352 0.000 1.589 162 G CA -0.328 44.720 45.100 -0.087 0.000 1.172 162 G HN 0.426 nan 8.290 nan 0.000 0.660 163 S N 2.586 118.158 115.700 -0.212 0.000 4.344 163 S HA -0.116 4.354 4.470 -0.000 0.000 0.220 163 S C 0.055 174.521 174.600 -0.223 0.000 0.655 163 S CA 1.191 59.264 58.200 -0.213 0.000 1.293 163 S CB -0.804 62.393 63.200 -0.004 0.000 2.077 163 S HN 0.769 nan 8.310 nan 0.000 0.348 164 H N 2.306 121.346 119.070 -0.050 0.000 2.467 164 H HA 0.395 4.951 4.556 -0.000 0.000 0.326 164 H C -0.400 174.809 175.328 -0.198 0.000 1.094 164 H CA -0.064 56.047 56.048 0.105 0.000 1.253 164 H CB 0.664 30.556 29.762 0.217 0.000 1.439 164 H HN 0.503 nan 8.280 nan 0.000 0.479 165 Y N 1.519 121.976 120.300 0.261 0.000 2.393 165 Y HA 0.087 4.636 4.550 -0.000 0.000 0.341 165 Y C 0.728 176.760 175.900 0.220 0.000 0.988 165 Y CA -1.040 57.177 58.100 0.194 0.000 1.078 165 Y CB 1.104 39.737 38.460 0.288 0.000 1.203 165 Y HN 0.645 nan 8.280 nan 0.000 0.453 166 D N 0.932 121.478 120.400 0.243 0.000 2.289 166 D HA 0.223 4.863 4.640 -0.000 0.000 0.266 166 D C 1.189 177.627 176.300 0.230 0.000 1.243 166 D CA 0.103 54.242 54.000 0.233 0.000 1.019 166 D CB 0.329 41.223 40.800 0.157 0.000 1.126 166 D HN 0.502 nan 8.370 nan 0.000 0.541 167 A N -1.061 121.850 122.820 0.151 0.000 2.066 167 A HA -0.040 4.280 4.320 -0.000 0.000 0.218 167 A C 2.041 179.735 177.584 0.183 0.000 1.157 167 A CA 1.375 53.467 52.037 0.091 0.000 0.670 167 A CB -0.806 18.222 19.000 0.048 0.000 0.804 167 A HN 0.401 nan 8.150 nan 0.000 0.453 168 S N -1.190 114.633 115.700 0.205 0.000 2.575 168 S HA 0.352 4.821 4.470 -0.000 0.000 0.215 168 S C 1.117 175.885 174.600 0.280 0.000 0.966 168 S CA 1.066 59.395 58.200 0.214 0.000 0.911 168 S CB -0.450 62.841 63.200 0.152 0.000 0.780 168 S HN 1.800 nan 8.310 nan 0.000 0.514 169 G N 1.907 110.936 108.800 0.381 0.000 2.291 169 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.271 169 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.271 169 G C -0.291 174.857 174.900 0.414 0.000 1.099 169 G CA -0.201 45.145 45.100 0.411 0.000 0.919 169 G HN 0.535 nan 8.290 nan 0.000 0.496 170 R N -0.762 119.962 120.500 0.373 0.000 2.562 170 R HA 0.546 4.886 4.340 -0.000 0.000 0.298 170 R C 0.217 176.543 176.300 0.043 0.000 0.961 170 R CA -1.219 55.024 56.100 0.240 0.000 0.881 170 R CB 1.651 32.012 30.300 0.102 0.000 1.159 170 R HN 0.277 nan 8.270 nan 0.000 0.450 171 I N 3.657 124.156 120.570 -0.117 0.000 2.662 171 I HA -0.073 4.097 4.170 -0.000 0.000 0.285 171 I C 0.619 176.507 176.117 -0.380 0.000 1.161 171 I CA 0.678 61.662 61.300 -0.528 0.000 1.415 171 I CB 0.166 37.953 38.000 -0.354 0.000 1.385 171 I HN 0.593 nan 8.210 nan 0.000 0.552 172 R N 5.776 125.977 120.500 -0.498 0.000 1.835 172 R HA 0.255 4.595 4.340 -0.000 0.000 0.162 172 R C 0.106 176.228 176.300 -0.297 0.000 1.911 172 R CA -0.043 55.709 56.100 -0.579 0.000 1.491 172 R CB -0.615 28.775 30.300 -1.516 0.000 1.166 172 R HN 0.512 nan 8.270 nan 0.000 0.478 173 K N 0.858 121.171 120.400 -0.144 0.000 2.253 173 K HA 0.436 4.756 4.320 -0.000 0.000 0.277 173 K C -0.730 175.930 176.600 0.100 0.000 1.053 173 K CA 0.074 56.432 56.287 0.117 0.000 0.892 173 K CB 0.988 33.704 32.500 0.361 0.000 1.102 173 K HN 0.522 nan 8.250 nan 0.000 0.469 174 G N 3.562 112.357 108.800 -0.008 0.000 2.336 174 G HA2 0.040 4.000 3.960 -0.000 0.000 0.300 174 G HA3 0.040 4.000 3.960 -0.000 0.000 0.300 174 G C -2.610 172.204 174.900 -0.144 0.000 1.375 174 G CA -0.843 44.206 45.100 -0.085 0.000 0.885 174 G HN 0.425 nan 8.290 nan 0.000 0.599 175 P HA 0.248 nan 4.420 nan 0.000 0.222 175 P C 1.098 178.175 177.300 -0.371 0.000 1.157 175 P CA 1.161 64.039 63.100 -0.370 0.000 0.816 175 P CB 0.178 31.495 31.700 -0.637 0.000 0.813 176 A N 3.011 125.622 122.820 -0.348 0.000 2.566 176 A HA 0.119 4.439 4.320 -0.000 0.000 0.245 176 A C -0.859 176.746 177.584 0.035 0.000 1.056 176 A CA -0.618 51.399 52.037 -0.034 0.000 0.757 176 A CB -0.594 18.493 19.000 0.145 0.000 0.979 176 A HN 0.184 nan 8.150 nan 0.000 0.508 177 P HA -0.132 nan 4.420 nan 0.000 0.202 177 P C 0.384 177.803 177.300 0.197 0.000 1.189 177 P CA 1.100 64.302 63.100 0.171 0.000 0.921 177 P CB -0.196 31.692 31.700 0.313 0.000 0.756 178 Y N 0.183 120.521 120.300 0.063 0.000 2.158 178 Y HA 0.089 4.639 4.550 -0.000 0.000 0.365 178 Y C 1.622 177.606 175.900 0.140 0.000 1.301 178 Y CA -0.139 58.009 58.100 0.080 0.000 1.735 178 Y CB -0.859 37.646 38.460 0.075 0.000 1.509 178 Y HN 0.037 nan 8.280 nan 0.000 0.657 179 N N 0.254 119.161 118.700 0.344 0.000 2.456 179 N HA 0.296 5.035 4.740 -0.000 0.000 0.296 179 N C -0.935 174.741 175.510 0.277 0.000 1.102 179 N CA -0.729 52.532 53.050 0.352 0.000 0.924 179 N CB 1.109 39.747 38.487 0.251 0.000 1.186 179 N HN 0.437 nan 8.380 nan 0.000 0.492 180 L N 0.635 121.974 121.223 0.194 0.000 2.693 180 L HA -0.115 4.225 4.340 -0.000 0.000 0.292 180 L C 1.389 178.287 176.870 0.046 0.000 1.243 180 L CA 0.630 55.456 54.840 -0.023 0.000 0.903 180 L CB -0.109 41.814 42.059 -0.227 0.000 1.160 180 L HN 0.505 nan 8.230 nan 0.000 0.496 181 E N 2.903 123.117 120.200 0.025 0.000 2.415 181 E HA 0.163 4.513 4.350 -0.000 0.000 0.262 181 E C -1.109 175.516 176.600 0.041 0.000 1.038 181 E CA -0.542 55.882 56.400 0.041 0.000 0.921 181 E CB 1.048 30.759 29.700 0.018 0.000 0.950 181 E HN 0.348 nan 8.360 nan 0.000 0.438 182 V N 7.198 127.143 119.914 0.051 0.000 2.313 182 V HA 0.295 4.415 4.120 -0.000 0.000 0.278 182 V C -1.829 174.220 176.094 -0.075 0.000 1.017 182 V CA -1.395 60.936 62.300 0.052 0.000 0.823 182 V CB 0.847 32.755 31.823 0.142 0.000 1.010 182 V HN 0.721 nan 8.190 nan 0.000 0.443 183 P HA 0.233 nan 4.420 nan 0.000 0.274 183 P C 0.110 177.026 177.300 -0.641 0.000 1.237 183 P CA -0.173 62.776 63.100 -0.252 0.000 0.793 183 P CB 0.691 32.251 31.700 -0.233 0.000 0.977 184 T N 2.023 116.282 114.554 -0.492 0.000 2.906 184 T HA 0.238 4.588 4.350 -0.000 0.000 0.320 184 T C -0.012 174.305 174.700 -0.638 0.000 1.088 184 T CA 0.946 62.681 62.100 -0.608 0.000 1.120 184 T CB -0.350 68.378 68.868 -0.234 0.000 1.000 184 T HN 0.481 nan 8.240 nan 0.000 0.550 185 Y N -1.995 118.214 120.300 -0.151 0.000 2.953 185 Y HA 0.654 5.204 4.550 -0.000 0.000 0.321 185 Y C -0.829 174.947 175.900 -0.208 0.000 1.514 185 Y CA -1.662 56.285 58.100 -0.255 0.000 1.091 185 Y CB 0.794 39.049 38.460 -0.342 0.000 1.700 185 Y HN 0.745 nan 8.280 nan 0.000 0.436 186 Q N -0.369 119.369 119.800 -0.102 0.000 2.903 186 Q HA 0.436 4.776 4.340 -0.000 0.000 0.277 186 Q C -2.412 173.348 176.000 -0.399 0.000 0.933 186 Q CA -0.674 55.076 55.803 -0.089 0.000 0.822 186 Q CB 1.119 29.856 28.738 -0.003 0.000 1.693 186 Q HN 0.617 nan 8.270 nan 0.000 0.447 187 F N 0.674 120.592 119.950 -0.053 0.000 2.761 187 F HA 0.312 4.839 4.527 -0.000 0.000 0.367 187 F C 0.876 176.647 175.800 -0.048 0.000 1.386 187 F CA -0.503 57.451 58.000 -0.077 0.000 1.177 187 F CB 1.317 40.264 39.000 -0.087 0.000 1.092 187 F HN 0.427 nan 8.300 nan 0.000 0.517 188 V N 0.467 120.427 119.914 0.076 0.000 3.330 188 V HA -0.037 4.083 4.120 -0.000 0.000 0.273 188 V C 1.336 177.454 176.094 0.041 0.000 1.179 188 V CA 1.321 63.652 62.300 0.052 0.000 1.174 188 V CB -0.989 30.846 31.823 0.019 0.000 0.794 188 V HN 0.595 nan 8.190 nan 0.000 0.527 189 G N -0.961 107.867 108.800 0.046 0.000 3.298 189 G HA2 0.230 4.190 3.960 -0.000 0.000 0.303 189 G HA3 0.230 4.190 3.960 -0.000 0.000 0.303 189 G C 0.032 174.963 174.900 0.052 0.000 1.668 189 G CA -0.356 44.762 45.100 0.030 0.000 0.733 189 G HN 0.056 nan 8.290 nan 0.000 0.453 190 D N 2.037 122.493 120.400 0.093 0.000 2.412 190 D HA -0.227 4.413 4.640 -0.000 0.000 0.191 190 D C 1.707 178.053 176.300 0.075 0.000 1.019 190 D CA 2.214 56.287 54.000 0.122 0.000 0.866 190 D CB 0.132 40.978 40.800 0.077 0.000 0.966 190 D HN 0.611 nan 8.370 nan 0.000 0.459 191 D N 0.257 120.680 120.400 0.038 0.000 2.387 191 D HA -0.021 4.619 4.640 -0.000 0.000 0.257 191 D C 0.479 176.753 176.300 -0.044 0.000 1.198 191 D CA 0.308 54.314 54.000 0.010 0.000 0.945 191 D CB -0.564 40.247 40.800 0.018 0.000 0.907 191 D HN 0.283 nan 8.370 nan 0.000 0.518 192 L N -0.870 120.312 121.223 -0.069 0.000 2.643 192 L HA 0.345 4.685 4.340 -0.000 0.000 0.256 192 L C -1.516 175.221 176.870 -0.222 0.000 0.931 192 L CA -1.030 53.722 54.840 -0.146 0.000 0.895 192 L CB 2.565 44.559 42.059 -0.109 0.000 1.430 192 L HN -0.176 nan 8.230 nan 0.000 0.419 193 V N 3.222 122.917 119.914 -0.364 0.000 2.656 193 V HA 0.647 4.767 4.120 -0.000 0.000 0.307 193 V C -1.133 174.702 176.094 -0.432 0.000 1.051 193 V CA -0.319 61.643 62.300 -0.564 0.000 0.893 193 V CB 2.418 33.753 31.823 -0.813 0.000 0.999 193 V HN 0.410 nan 8.190 nan 0.000 0.426 194 V N 7.407 127.092 119.914 -0.383 0.000 2.289 194 V HA 0.362 4.482 4.120 -0.000 0.000 0.272 194 V C -0.013 175.919 176.094 -0.270 0.000 1.026 194 V CA -0.474 61.662 62.300 -0.272 0.000 0.807 194 V CB 1.417 33.138 31.823 -0.170 0.000 1.044 194 V HN 0.684 nan 8.190 nan 0.000 0.443 195 V N 4.238 123.932 119.914 -0.367 0.000 2.686 195 V HA 0.829 4.949 4.120 -0.000 0.000 0.295 195 V C 0.996 176.868 176.094 -0.369 0.000 1.055 195 V CA 1.014 63.021 62.300 -0.489 0.000 1.050 195 V CB 0.744 32.062 31.823 -0.843 0.000 0.984 195 V HN 1.180 nan 8.190 nan 0.000 0.482 196 G N 0.000 108.674 108.800 -0.210 0.000 5.446 196 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 196 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 196 G CA 0.000 45.288 45.100 0.313 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925