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 1vsp_1_G DATA FIRST_RESID 1 DATA SEQUENCE MKVILLEPLE NLGDVGQVVD VKPGYARNYL LPRGLAVLAT ESNLKALEAR DATA SEQUENCE IRAQAKRLAE RKAEAERLKE ILENLTLTIP VRAGETKIYG SVTAKDIAEA DATA SEQUENCE LSRQHGITID PKRLALEKPI KELGEYVLTY KPHPEVPIQL KVSVVAQE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.312 176.300 0.020 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.617 32.600 0.029 0.000 1.302 2 K N 1.213 121.624 120.400 0.019 0.000 3.602 2 K HA -0.153 4.167 4.320 0.000 0.000 0.274 2 K C -0.579 176.032 176.600 0.017 0.000 0.864 2 K CA 0.555 56.851 56.287 0.016 0.000 0.682 2 K CB -1.001 31.506 32.500 0.012 0.000 1.576 2 K HN 0.355 nan 8.250 nan 0.000 0.447 3 V N 1.818 121.745 119.914 0.022 0.000 2.963 3 V HA 0.186 4.306 4.120 0.000 0.000 0.306 3 V C 0.572 176.675 176.094 0.015 0.000 1.077 3 V CA 0.137 62.449 62.300 0.021 0.000 1.124 3 V CB 0.648 32.489 31.823 0.030 0.000 0.987 3 V HN 0.349 nan 8.190 nan 0.000 0.487 4 I N 4.671 125.247 120.570 0.009 0.000 3.002 4 I HA 0.568 4.738 4.170 0.000 0.000 0.310 4 I C -0.589 175.527 176.117 -0.001 0.000 1.087 4 I CA -0.361 60.942 61.300 0.004 0.000 1.017 4 I CB 1.824 39.826 38.000 0.003 0.000 1.226 4 I HN 0.275 nan 8.210 nan 0.000 0.443 5 L N 2.666 123.885 121.223 -0.006 0.000 2.277 5 L HA 0.491 4.831 4.340 0.000 0.000 0.254 5 L C 0.411 177.272 176.870 -0.015 0.000 1.044 5 L CA -0.399 54.432 54.840 -0.014 0.000 0.842 5 L CB 1.556 43.603 42.059 -0.020 0.000 1.422 5 L HN 0.596 nan 8.230 nan 0.000 0.422 6 L N 0.203 121.412 121.223 -0.022 0.000 2.379 6 L HA 0.135 4.475 4.340 0.000 0.000 0.190 6 L C 1.044 177.903 176.870 -0.020 0.000 1.111 6 L CA 0.738 55.567 54.840 -0.020 0.000 0.820 6 L CB 0.473 42.518 42.059 -0.023 0.000 1.046 6 L HN 0.915 nan 8.230 nan 0.000 0.485 7 E N -1.784 118.400 120.200 -0.026 0.000 2.767 7 E HA 0.212 4.562 4.350 0.000 0.000 0.192 7 E C -2.415 174.168 176.600 -0.028 0.000 0.938 7 E CA -0.663 55.723 56.400 -0.023 0.000 1.312 7 E CB 0.241 29.930 29.700 -0.020 0.000 1.072 7 E HN 0.338 nan 8.360 nan 0.000 0.511 8 P HA 0.373 nan 4.420 nan 0.000 0.311 8 P C 0.438 177.717 177.300 -0.036 0.000 1.351 8 P CA -0.360 62.711 63.100 -0.049 0.000 0.841 8 P CB 1.222 32.867 31.700 -0.091 0.000 2.109 9 L N -1.915 119.280 121.223 -0.046 0.000 0.644 9 L HA -0.159 4.181 4.340 0.000 0.000 0.356 9 L C 1.104 177.976 176.870 0.004 0.000 1.009 9 L CA 0.220 55.051 54.840 -0.015 0.000 1.223 9 L CB -0.534 41.521 42.059 -0.006 0.000 0.099 9 L HN 0.367 nan 8.230 nan 0.000 0.100 10 E N -0.030 120.182 120.200 0.020 0.000 2.515 10 E HA -0.067 4.283 4.350 0.000 0.000 0.201 10 E C 0.278 176.885 176.600 0.012 0.000 1.071 10 E CA 1.232 57.645 56.400 0.022 0.000 0.880 10 E CB -0.086 29.630 29.700 0.026 0.000 0.828 10 E HN 0.448 nan 8.360 nan 0.000 0.540 11 N N -0.194 118.510 118.700 0.007 0.000 2.431 11 N HA 0.209 4.949 4.740 0.000 0.000 0.137 11 N C -1.454 174.055 175.510 -0.001 0.000 1.797 11 N CA -0.384 52.668 53.050 0.004 0.000 1.247 11 N CB 0.474 38.964 38.487 0.005 0.000 1.489 11 N HN -0.025 nan 8.380 nan 0.000 0.312 12 L N -0.981 120.240 121.223 -0.003 0.000 2.436 12 L HA 0.811 5.151 4.340 0.000 0.000 0.268 12 L C 0.808 177.674 176.870 -0.007 0.000 0.974 12 L CA -0.641 54.195 54.840 -0.006 0.000 0.826 12 L CB 1.524 43.580 42.059 -0.005 0.000 1.291 12 L HN 0.420 nan 8.230 nan 0.000 0.406 13 G N 1.196 109.988 108.800 -0.012 0.000 2.394 13 G HA2 -0.157 3.803 3.960 0.000 0.000 0.214 13 G HA3 -0.157 3.803 3.960 0.000 0.000 0.214 13 G C 0.782 175.677 174.900 -0.009 0.000 1.176 13 G CA 0.820 45.913 45.100 -0.013 0.000 0.786 13 G HN 0.921 nan 8.290 nan 0.000 0.533 14 D N 0.929 121.324 120.400 -0.009 0.000 2.389 14 D HA -0.103 4.537 4.640 0.000 0.000 0.221 14 D C 2.010 178.308 176.300 -0.004 0.000 0.974 14 D CA 0.495 54.491 54.000 -0.006 0.000 0.923 14 D CB -0.595 40.201 40.800 -0.007 0.000 0.892 14 D HN 0.217 nan 8.370 nan 0.000 0.518 15 V N 0.512 120.424 119.914 -0.003 0.000 3.305 15 V HA 0.108 4.228 4.120 0.000 0.000 0.269 15 V C 1.319 177.413 176.094 -0.000 0.000 1.157 15 V CA 1.305 63.605 62.300 -0.001 0.000 1.157 15 V CB -1.111 30.712 31.823 -0.000 0.000 0.772 15 V HN 0.552 nan 8.190 nan 0.000 0.498 16 G N 0.631 109.431 108.800 -0.001 0.000 2.291 16 G HA2 -0.216 3.744 3.960 0.000 0.000 0.271 16 G HA3 -0.216 3.744 3.960 0.000 0.000 0.271 16 G C -0.090 174.811 174.900 0.001 0.000 1.099 16 G CA 0.187 45.287 45.100 -0.000 0.000 0.919 16 G HN 0.519 nan 8.290 nan 0.000 0.496 17 Q N -0.309 119.492 119.800 0.001 0.000 2.276 17 Q HA 0.274 4.614 4.340 0.000 0.000 0.267 17 Q C 0.592 176.595 176.000 0.006 0.000 1.135 17 Q CA 0.386 56.192 55.803 0.004 0.000 0.910 17 Q CB 1.120 29.861 28.738 0.004 0.000 1.271 17 Q HN 0.464 nan 8.270 nan 0.000 0.417 18 V N 3.801 123.719 119.914 0.007 0.000 2.294 18 V HA 0.203 4.323 4.120 0.000 0.000 0.258 18 V C -0.137 175.963 176.094 0.009 0.000 1.080 18 V CA -0.604 61.701 62.300 0.008 0.000 1.128 18 V CB 0.720 32.546 31.823 0.006 0.000 1.323 18 V HN 0.460 nan 8.190 nan 0.000 0.498 19 V N -1.950 117.971 119.914 0.011 0.000 2.569 19 V HA 0.605 4.725 4.120 0.000 0.000 0.301 19 V C -0.171 175.932 176.094 0.014 0.000 1.044 19 V CA -0.828 61.479 62.300 0.011 0.000 0.874 19 V CB 1.710 33.539 31.823 0.010 0.000 1.002 19 V HN 0.457 nan 8.190 nan 0.000 0.424 20 D N 2.197 122.605 120.400 0.013 0.000 5.634 20 D HA -0.164 4.476 4.640 0.000 0.000 0.182 20 D C -0.022 176.290 176.300 0.019 0.000 1.159 20 D CA 1.742 55.751 54.000 0.014 0.000 0.915 20 D CB 0.147 40.953 40.800 0.011 0.000 1.209 20 D HN 1.382 nan 8.370 nan 0.000 0.675 21 V N 0.596 120.524 119.914 0.023 0.000 3.181 21 V HA 0.850 4.970 4.120 0.000 0.000 0.314 21 V C -0.177 175.936 176.094 0.031 0.000 1.173 21 V CA -0.527 61.792 62.300 0.032 0.000 1.052 21 V CB 2.498 34.344 31.823 0.039 0.000 1.123 21 V HN 0.431 nan 8.190 nan 0.000 0.454 22 K N 0.451 120.876 120.400 0.042 0.000 2.409 22 K HA 0.714 5.034 4.320 0.000 0.000 0.252 22 K C -2.443 174.187 176.600 0.051 0.000 1.036 22 K CA -1.393 54.915 56.287 0.035 0.000 0.871 22 K CB 1.355 33.867 32.500 0.019 0.000 1.374 22 K HN 0.497 nan 8.250 nan 0.000 0.459 23 P HA 0.009 nan 4.420 nan 0.000 0.214 23 P C 1.010 178.347 177.300 0.061 0.000 1.110 23 P CA 1.307 64.437 63.100 0.050 0.000 0.659 23 P CB -0.555 31.163 31.700 0.030 0.000 0.803 24 G N -0.155 108.660 108.800 0.025 0.000 2.686 24 G HA2 -0.423 3.537 3.960 0.000 0.000 0.329 24 G HA3 -0.423 3.537 3.960 0.000 0.000 0.329 24 G C 1.038 175.975 174.900 0.062 0.000 1.187 24 G CA 1.085 46.176 45.100 -0.014 0.000 0.965 24 G HN 0.332 nan 8.290 nan 0.000 0.549 25 Y N 1.051 121.364 120.300 0.022 0.000 1.949 25 Y HA -0.184 4.366 4.550 0.000 0.000 0.232 25 Y C 3.484 179.446 175.900 0.103 0.000 1.205 25 Y CA 3.428 61.569 58.100 0.068 0.000 1.037 25 Y CB -1.442 37.058 38.460 0.067 0.000 0.849 25 Y HN 1.010 nan 8.280 nan 0.000 0.517 26 A N 0.161 123.141 122.820 0.266 0.000 2.067 26 A HA -0.388 3.932 4.320 0.000 0.000 0.218 26 A C 2.172 179.833 177.584 0.128 0.000 1.395 26 A CA 3.268 55.396 52.037 0.152 0.000 0.821 26 A CB -1.114 17.947 19.000 0.101 0.000 0.822 26 A HN 0.507 nan 8.150 nan 0.000 0.502 27 R N 0.956 121.514 120.500 0.096 0.000 2.154 27 R HA -0.167 4.173 4.340 0.000 0.000 0.248 27 R C 0.849 177.204 176.300 0.092 0.000 1.155 27 R CA 1.701 57.846 56.100 0.074 0.000 0.979 27 R CB -0.843 29.489 30.300 0.053 0.000 0.869 27 R HN 0.905 nan 8.270 nan 0.000 0.452 28 N N -2.205 116.573 118.700 0.130 0.000 2.467 28 N HA 0.137 4.877 4.740 0.000 0.000 0.278 28 N C -0.263 175.438 175.510 0.318 0.000 1.306 28 N CA -0.350 52.793 53.050 0.156 0.000 0.905 28 N CB 0.314 38.855 38.487 0.090 0.000 1.236 28 N HN 0.237 nan 8.380 nan 0.000 0.509 29 Y N -0.677 119.677 120.300 0.091 0.000 2.129 29 Y HA 0.119 4.669 4.550 0.000 0.000 0.070 29 Y C 0.250 176.196 175.900 0.076 0.000 1.021 29 Y CA -0.250 57.916 58.100 0.110 0.000 1.729 29 Y CB -0.360 38.234 38.460 0.224 0.000 1.050 29 Y HN -0.033 nan 8.280 nan 0.000 0.178 30 L N 1.827 123.198 121.223 0.248 0.000 2.633 30 L HA -0.106 4.234 4.340 0.000 0.000 0.235 30 L C 1.637 178.512 176.870 0.007 0.000 1.163 30 L CA 0.679 55.543 54.840 0.041 0.000 0.859 30 L CB -0.112 41.932 42.059 -0.025 0.000 0.973 30 L HN 0.414 nan 8.230 nan 0.000 0.451 31 L N -0.319 120.925 121.223 0.036 0.000 2.526 31 L HA 0.160 4.500 4.340 0.000 0.000 0.210 31 L C -0.393 176.475 176.870 -0.003 0.000 1.048 31 L CA 0.799 55.649 54.840 0.016 0.000 0.852 31 L CB -1.480 40.600 42.059 0.035 0.000 1.128 31 L HN 0.065 nan 8.230 nan 0.000 0.482 32 P HA -0.197 nan 4.420 nan 0.000 0.217 32 P C 1.126 178.397 177.300 -0.049 0.000 1.148 32 P CA 1.577 64.665 63.100 -0.020 0.000 0.834 32 P CB 0.089 31.779 31.700 -0.017 0.000 0.783 33 R N -0.893 119.560 120.500 -0.079 0.000 2.038 33 R HA 0.381 4.721 4.340 0.000 0.000 0.214 33 R C 0.521 176.785 176.300 -0.059 0.000 1.249 33 R CA 1.229 57.277 56.100 -0.087 0.000 1.025 33 R CB -0.841 29.375 30.300 -0.140 0.000 0.911 33 R HN 0.025 nan 8.270 nan 0.000 0.456 34 G N 0.317 109.082 108.800 -0.058 0.000 3.373 34 G HA2 0.047 4.007 3.960 0.000 0.000 0.685 34 G HA3 0.047 4.007 3.960 0.000 0.000 0.685 34 G C -0.539 174.334 174.900 -0.045 0.000 1.166 34 G CA -0.148 44.928 45.100 -0.040 0.000 1.063 34 G HN 0.345 nan 8.290 nan 0.000 0.481 35 L N 0.716 121.912 121.223 -0.047 0.000 3.826 35 L HA 0.615 4.955 4.340 0.000 0.000 0.362 35 L C 0.916 177.759 176.870 -0.045 0.000 1.235 35 L CA 1.127 55.938 54.840 -0.048 0.000 1.207 35 L CB 0.076 42.099 42.059 -0.060 0.000 1.518 35 L HN 1.368 nan 8.230 nan 0.000 0.628 36 A N -0.095 122.702 122.820 -0.038 0.000 2.313 36 A HA 0.666 4.986 4.320 0.000 0.000 0.323 36 A C -0.377 177.198 177.584 -0.016 0.000 1.133 36 A CA -0.340 51.678 52.037 -0.032 0.000 0.847 36 A CB 1.571 20.551 19.000 -0.033 0.000 1.308 36 A HN -0.090 nan 8.150 nan 0.000 0.475 37 V N 3.116 123.023 119.914 -0.011 0.000 2.223 37 V HA 0.091 4.211 4.120 0.000 0.000 0.249 37 V C 0.965 177.060 176.094 0.002 0.000 1.233 37 V CA -0.190 62.108 62.300 -0.004 0.000 1.131 37 V CB -1.585 30.237 31.823 -0.002 0.000 1.298 37 V HN 0.783 nan 8.190 nan 0.000 0.498 38 L N 3.549 124.774 121.223 0.004 0.000 2.122 38 L HA -0.185 4.155 4.340 0.000 0.000 0.248 38 L C 1.862 178.741 176.870 0.014 0.000 1.091 38 L CA 2.807 57.654 54.840 0.011 0.000 0.851 38 L CB -1.558 40.507 42.059 0.010 0.000 0.931 38 L HN 0.560 nan 8.230 nan 0.000 0.432 39 A N -3.935 118.892 122.820 0.012 0.000 1.546 39 A HA 0.177 4.497 4.320 0.000 0.000 0.212 39 A C 0.882 178.471 177.584 0.008 0.000 1.754 39 A CA 0.527 52.571 52.037 0.011 0.000 1.318 39 A CB -0.666 18.343 19.000 0.014 0.000 1.228 39 A HN 0.479 nan 8.150 nan 0.000 0.426 40 T N 2.203 116.762 114.554 0.008 0.000 2.076 40 T HA -0.135 4.215 4.350 0.000 0.000 0.264 40 T C 0.942 175.645 174.700 0.004 0.000 1.051 40 T CA 1.218 63.321 62.100 0.006 0.000 2.020 40 T CB -0.113 68.758 68.868 0.004 0.000 1.024 40 T HN 0.470 nan 8.240 nan 0.000 0.392 41 E N 3.637 123.839 120.200 0.004 0.000 2.051 41 E HA -0.047 4.303 4.350 0.000 0.000 0.189 41 E C 2.323 178.925 176.600 0.002 0.000 0.979 41 E CA 1.014 57.416 56.400 0.003 0.000 0.803 41 E CB -0.686 29.016 29.700 0.003 0.000 0.761 41 E HN 0.662 nan 8.360 nan 0.000 0.451 42 S N 0.880 116.581 115.700 0.002 0.000 2.442 42 S HA -0.070 4.400 4.470 0.000 0.000 0.236 42 S C 1.410 176.010 174.600 0.001 0.000 1.007 42 S CA 0.820 59.021 58.200 0.001 0.000 0.965 42 S CB -0.330 62.870 63.200 0.001 0.000 0.773 42 S HN 0.265 nan 8.310 nan 0.000 0.504 43 N N 0.755 119.455 118.700 0.001 0.000 2.280 43 N HA 0.146 4.886 4.740 0.000 0.000 0.192 43 N C 1.415 176.925 175.510 -0.000 0.000 1.109 43 N CA -0.120 52.930 53.050 -0.000 0.000 0.855 43 N CB 0.181 38.668 38.487 -0.000 0.000 0.974 43 N HN 0.283 nan 8.380 nan 0.000 0.482 44 L N 1.204 122.427 121.223 0.001 0.000 2.095 44 L HA -0.007 4.333 4.340 0.000 0.000 0.204 44 L C 1.973 178.844 176.870 0.000 0.000 1.080 44 L CA 1.860 56.700 54.840 0.001 0.000 0.759 44 L CB -0.384 41.676 42.059 0.002 0.000 0.914 44 L HN 0.048 nan 8.230 nan 0.000 0.439 45 K N 0.174 120.574 120.400 0.000 0.000 2.067 45 K HA -0.013 4.307 4.320 0.000 0.000 0.203 45 K C 1.959 178.558 176.600 -0.001 0.000 1.048 45 K CA 1.026 57.313 56.287 -0.000 0.000 0.954 45 K CB 0.050 32.550 32.500 -0.000 0.000 0.737 45 K HN 0.370 nan 8.250 nan 0.000 0.444 46 A N 1.489 124.308 122.820 -0.001 0.000 2.139 46 A HA -0.171 4.149 4.320 0.000 0.000 0.221 46 A C 1.917 179.500 177.584 -0.002 0.000 1.159 46 A CA 1.742 53.778 52.037 -0.001 0.000 0.662 46 A CB -0.395 18.604 19.000 -0.001 0.000 0.796 46 A HN 0.413 nan 8.150 nan 0.000 0.463 47 L N -3.654 117.568 121.223 -0.002 0.000 2.500 47 L HA 0.373 4.713 4.340 0.000 0.000 0.219 47 L C 1.678 178.547 176.870 -0.002 0.000 1.057 47 L CA 1.644 56.483 54.840 -0.002 0.000 0.854 47 L CB -0.610 41.447 42.059 -0.003 0.000 1.078 47 L HN 0.228 nan 8.230 nan 0.000 0.480 48 E N 0.704 120.903 120.200 -0.002 0.000 2.347 48 E HA -0.047 4.303 4.350 0.000 0.000 0.196 48 E C 2.023 178.622 176.600 -0.002 0.000 1.008 48 E CA 0.767 57.166 56.400 -0.001 0.000 0.852 48 E CB 0.103 29.802 29.700 -0.001 0.000 0.783 48 E HN 0.668 nan 8.360 nan 0.000 0.505 49 A N 1.032 123.851 122.820 -0.002 0.000 2.066 49 A HA -0.118 4.202 4.320 0.000 0.000 0.218 49 A C 1.943 179.526 177.584 -0.002 0.000 1.157 49 A CA 0.621 52.657 52.037 -0.002 0.000 0.670 49 A CB -0.211 18.788 19.000 -0.002 0.000 0.804 49 A HN 0.161 nan 8.150 nan 0.000 0.453 50 R N -0.151 120.347 120.500 -0.002 0.000 2.115 50 R HA 0.024 4.364 4.340 0.000 0.000 0.230 50 R C 1.645 177.944 176.300 -0.002 0.000 1.111 50 R CA 1.383 57.482 56.100 -0.002 0.000 0.976 50 R CB -0.558 29.740 30.300 -0.003 0.000 0.870 50 R HN 0.551 nan 8.270 nan 0.000 0.445 51 I N 1.066 121.634 120.570 -0.002 0.000 2.567 51 I HA -0.208 3.962 4.170 0.000 0.000 0.257 51 I C 1.913 178.029 176.117 -0.002 0.000 1.184 51 I CA 1.038 62.337 61.300 -0.002 0.000 1.451 51 I CB -0.213 37.786 38.000 -0.001 0.000 1.089 51 I HN 0.065 nan 8.210 nan 0.000 0.441 52 R N 0.875 121.373 120.500 -0.002 0.000 2.210 52 R HA 0.206 4.546 4.340 0.000 0.000 0.203 52 R C 2.276 178.574 176.300 -0.003 0.000 1.010 52 R CA 0.971 57.069 56.100 -0.003 0.000 1.008 52 R CB -0.703 29.595 30.300 -0.003 0.000 0.923 52 R HN 0.293 nan 8.270 nan 0.000 0.469 53 A N 1.488 124.307 122.820 -0.002 0.000 1.908 53 A HA -0.227 4.093 4.320 0.000 0.000 0.218 53 A C 2.211 179.793 177.584 -0.002 0.000 1.181 53 A CA 1.534 53.570 52.037 -0.002 0.000 0.627 53 A CB -0.407 18.592 19.000 -0.002 0.000 0.818 53 A HN 0.362 nan 8.150 nan 0.000 0.445 54 Q N -0.688 119.111 119.800 -0.002 0.000 2.016 54 Q HA -0.081 4.259 4.340 0.000 0.000 0.200 54 Q C 2.264 178.263 176.000 -0.002 0.000 0.978 54 Q CA 1.451 57.254 55.803 -0.001 0.000 0.833 54 Q CB -0.334 28.404 28.738 0.000 0.000 0.895 54 Q HN 0.578 nan 8.270 nan 0.000 0.427 55 A N 2.048 124.866 122.820 -0.003 0.000 1.908 55 A HA -0.254 4.066 4.320 0.000 0.000 0.218 55 A C 2.002 179.582 177.584 -0.007 0.000 1.181 55 A CA 2.050 54.085 52.037 -0.004 0.000 0.627 55 A CB -0.652 18.346 19.000 -0.004 0.000 0.818 55 A HN 0.574 nan 8.150 nan 0.000 0.445 56 K N -1.010 119.386 120.400 -0.006 0.000 2.147 56 K HA -0.088 4.232 4.320 0.000 0.000 0.205 56 K C 1.582 178.176 176.600 -0.010 0.000 1.049 56 K CA 1.526 57.808 56.287 -0.008 0.000 0.936 56 K CB -0.166 32.330 32.500 -0.007 0.000 0.722 56 K HN 0.215 nan 8.250 nan 0.000 0.446 57 R N 0.619 121.114 120.500 -0.008 0.000 2.310 57 R HA 0.204 4.544 4.340 0.000 0.000 0.202 57 R C 1.877 178.171 176.300 -0.010 0.000 0.933 57 R CA 0.115 56.210 56.100 -0.008 0.000 1.054 57 R CB -0.106 30.192 30.300 -0.003 0.000 0.985 57 R HN 0.278 nan 8.270 nan 0.000 0.489 58 L N -0.528 120.689 121.223 -0.010 0.000 2.179 58 L HA 0.054 4.394 4.340 0.000 0.000 0.208 58 L C 1.925 178.779 176.870 -0.027 0.000 1.096 58 L CA 1.214 56.046 54.840 -0.013 0.000 0.779 58 L CB -0.135 41.919 42.059 -0.009 0.000 0.922 58 L HN 0.217 nan 8.230 nan 0.000 0.443 59 A N -0.750 122.054 122.820 -0.026 0.000 1.930 59 A HA -0.096 4.224 4.320 0.000 0.000 0.215 59 A C 1.946 179.505 177.584 -0.042 0.000 1.176 59 A CA 0.995 53.010 52.037 -0.036 0.000 0.632 59 A CB -0.336 18.648 19.000 -0.027 0.000 0.819 59 A HN 0.444 nan 8.150 nan 0.000 0.445 60 E N -0.875 119.306 120.200 -0.031 0.000 2.516 60 E HA -0.052 4.298 4.350 0.000 0.000 0.199 60 E C 1.549 178.129 176.600 -0.033 0.000 1.069 60 E CA 0.519 56.902 56.400 -0.029 0.000 0.876 60 E CB 0.133 29.823 29.700 -0.017 0.000 0.843 60 E HN 0.675 nan 8.360 nan 0.000 0.530 61 R N 0.029 120.502 120.500 -0.045 0.000 2.789 61 R HA 0.092 4.432 4.340 0.000 0.000 0.166 61 R C 1.416 177.637 176.300 -0.132 0.000 0.957 61 R CA -0.020 56.050 56.100 -0.050 0.000 1.084 61 R CB 0.016 30.309 30.300 -0.010 0.000 1.312 61 R HN -0.247 nan 8.270 nan 0.000 0.546 62 K N 0.258 120.578 120.400 -0.133 0.000 2.665 62 K HA 0.157 4.477 4.320 0.000 0.000 0.196 62 K C 0.116 176.576 176.600 -0.235 0.000 1.021 62 K CA 0.859 57.008 56.287 -0.229 0.000 1.066 62 K CB 0.350 32.790 32.500 -0.100 0.000 0.849 62 K HN 0.391 nan 8.250 nan 0.000 0.500 63 A N -1.823 120.886 122.820 -0.187 0.000 2.189 63 A HA 0.125 4.445 4.320 0.000 0.000 0.177 63 A C 1.621 179.136 177.584 -0.115 0.000 1.745 63 A CA 0.045 52.000 52.037 -0.138 0.000 1.284 63 A CB -0.128 18.821 19.000 -0.085 0.000 1.508 63 A HN 0.231 nan 8.150 nan 0.000 0.440 64 E N 1.062 121.201 120.200 -0.101 0.000 2.015 64 E HA -0.005 4.345 4.350 0.000 0.000 0.191 64 E C 1.944 178.496 176.600 -0.079 0.000 0.991 64 E CA 1.787 58.146 56.400 -0.068 0.000 0.802 64 E CB -0.265 29.409 29.700 -0.043 0.000 0.759 64 E HN 0.523 nan 8.360 nan 0.000 0.447 65 A N 0.621 123.378 122.820 -0.105 0.000 2.172 65 A HA -0.146 4.174 4.320 0.000 0.000 0.216 65 A C 1.860 179.369 177.584 -0.126 0.000 1.154 65 A CA 1.159 53.156 52.037 -0.067 0.000 0.701 65 A CB -0.450 18.601 19.000 0.085 0.000 0.789 65 A HN 0.252 nan 8.150 nan 0.000 0.465 66 E N -0.023 120.055 120.200 -0.204 0.000 2.112 66 E HA -0.170 4.180 4.350 0.000 0.000 0.190 66 E C 2.200 178.756 176.600 -0.073 0.000 0.979 66 E CA 1.106 57.421 56.400 -0.142 0.000 0.814 66 E CB -0.216 29.395 29.700 -0.149 0.000 0.762 66 E HN 0.849 nan 8.360 nan 0.000 0.460 67 R N 1.009 121.468 120.500 -0.069 0.000 2.285 67 R HA -0.057 4.283 4.340 0.000 0.000 0.213 67 R C 1.868 178.139 176.300 -0.049 0.000 1.068 67 R CA 0.772 56.842 56.100 -0.050 0.000 1.004 67 R CB -0.210 30.064 30.300 -0.043 0.000 0.873 67 R HN 0.156 nan 8.270 nan 0.000 0.467 68 L N 0.048 121.238 121.223 -0.055 0.000 2.269 68 L HA 0.169 4.509 4.340 0.000 0.000 0.200 68 L C 1.556 178.381 176.870 -0.074 0.000 1.069 68 L CA 0.147 54.944 54.840 -0.071 0.000 0.804 68 L CB -0.268 41.742 42.059 -0.081 0.000 0.987 68 L HN -0.021 nan 8.230 nan 0.000 0.468 69 K N 1.316 121.698 120.400 -0.031 0.000 2.502 69 K HA 0.040 4.360 4.320 0.000 0.000 0.244 69 K C 0.056 176.648 176.600 -0.013 0.000 1.249 69 K CA 0.506 56.789 56.287 -0.007 0.000 1.193 69 K CB 0.135 32.702 32.500 0.112 0.000 1.674 69 K HN 0.244 nan 8.250 nan 0.000 0.302 70 E N 0.765 120.945 120.200 -0.033 0.000 1.448 70 E HA -0.049 4.301 4.350 0.000 0.000 0.223 70 E C 0.361 176.942 176.600 -0.032 0.000 1.059 70 E CA 0.181 56.564 56.400 -0.028 0.000 1.247 70 E CB -0.201 29.483 29.700 -0.026 0.000 4.496 70 E HN 0.352 nan 8.360 nan 0.000 0.768 71 I N 1.601 122.147 120.570 -0.039 0.000 4.057 71 I HA 0.196 4.366 4.170 0.000 0.000 0.334 71 I C 1.629 177.718 176.117 -0.046 0.000 1.308 71 I CA 0.379 61.657 61.300 -0.036 0.000 1.125 71 I CB 0.364 38.345 38.000 -0.032 0.000 1.034 71 I HN 0.058 nan 8.210 nan 0.000 0.401 72 L N -0.581 120.603 121.223 -0.063 0.000 2.513 72 L HA 0.146 4.486 4.340 0.000 0.000 0.222 72 L C 1.999 178.823 176.870 -0.076 0.000 1.096 72 L CA 0.152 54.942 54.840 -0.084 0.000 0.857 72 L CB -0.461 41.528 42.059 -0.116 0.000 1.026 72 L HN 0.081 nan 8.230 nan 0.000 0.469 73 E N 0.841 121.005 120.200 -0.060 0.000 2.153 73 E HA -0.127 4.223 4.350 0.000 0.000 0.194 73 E C 0.989 177.569 176.600 -0.035 0.000 0.988 73 E CA 0.780 57.152 56.400 -0.047 0.000 0.811 73 E CB -0.369 29.309 29.700 -0.037 0.000 0.746 73 E HN 0.510 nan 8.360 nan 0.000 0.466 74 N N 0.797 119.479 118.700 -0.030 0.000 2.601 74 N HA -0.008 4.732 4.740 0.000 0.000 0.201 74 N C 0.108 175.609 175.510 -0.015 0.000 1.355 74 N CA 0.407 53.446 53.050 -0.018 0.000 0.880 74 N CB 0.129 38.608 38.487 -0.014 0.000 1.071 74 N HN 0.152 nan 8.380 nan 0.000 0.454 75 L N -0.889 120.317 121.223 -0.027 0.000 2.445 75 L HA 0.345 4.685 4.340 0.000 0.000 0.262 75 L C -0.667 176.189 176.870 -0.024 0.000 0.974 75 L CA -0.342 54.481 54.840 -0.027 0.000 0.822 75 L CB 2.762 44.777 42.059 -0.074 0.000 1.339 75 L HN -0.223 nan 8.230 nan 0.000 0.409 76 T N 3.944 118.504 114.554 0.010 0.000 2.879 76 T HA 0.335 4.685 4.350 0.000 0.000 0.290 76 T C -0.821 173.921 174.700 0.069 0.000 0.993 76 T CA -0.386 61.730 62.100 0.026 0.000 0.975 76 T CB 1.251 70.141 68.868 0.037 0.000 0.981 76 T HN 0.394 nan 8.240 nan 0.000 0.439 77 L N 6.107 127.371 121.223 0.068 0.000 2.513 77 L HA 0.330 4.670 4.340 0.000 0.000 0.272 77 L C 0.257 177.203 176.870 0.127 0.000 1.187 77 L CA 0.489 55.413 54.840 0.141 0.000 0.895 77 L CB 0.318 42.446 42.059 0.114 0.000 1.147 77 L HN 0.846 nan 8.230 nan 0.000 0.483 78 T N 3.820 118.459 114.554 0.142 0.000 2.743 78 T HA 0.598 4.948 4.350 0.000 0.000 0.292 78 T C -0.374 174.362 174.700 0.059 0.000 0.972 78 T CA -0.674 61.474 62.100 0.079 0.000 0.967 78 T CB 1.248 70.149 68.868 0.054 0.000 0.926 78 T HN 0.493 nan 8.240 nan 0.000 0.459 79 I N 5.423 126.024 120.570 0.051 0.000 2.607 79 I HA 0.493 4.663 4.170 0.000 0.000 0.290 79 I C -2.533 173.605 176.117 0.036 0.000 1.129 79 I CA -2.356 58.968 61.300 0.041 0.000 1.042 79 I CB 2.816 40.844 38.000 0.047 0.000 1.242 79 I HN 0.476 nan 8.210 nan 0.000 0.421 80 P HA 0.319 nan 4.420 nan 0.000 0.274 80 P C -0.277 177.055 177.300 0.055 0.000 1.237 80 P CA 0.036 63.161 63.100 0.041 0.000 0.793 80 P CB 1.719 33.443 31.700 0.039 0.000 0.977 81 V N -1.465 118.496 119.914 0.079 0.000 5.291 81 V HA 0.615 4.735 4.120 0.000 0.000 0.121 81 V C 0.175 176.408 176.094 0.232 0.000 1.045 81 V CA -0.126 62.248 62.300 0.123 0.000 1.244 81 V CB -0.316 31.558 31.823 0.085 0.000 1.865 81 V HN 0.724 nan 8.190 nan 0.000 0.566 82 R N -0.351 120.243 120.500 0.157 0.000 4.606 82 R HA 0.403 4.743 4.340 0.000 0.000 0.221 82 R C -0.815 175.515 176.300 0.050 0.000 0.892 82 R CA 0.180 56.327 56.100 0.079 0.000 0.904 82 R CB -0.735 29.558 30.300 -0.011 0.000 1.394 82 R HN 2.720 nan 8.270 nan 0.000 0.528 83 A N 0.034 122.835 122.820 -0.032 0.000 1.614 83 A HA -0.038 4.282 4.320 0.000 0.000 0.247 83 A C 0.371 177.955 177.584 0.000 0.000 1.191 83 A CA 0.894 52.914 52.037 -0.027 0.000 0.602 83 A CB -1.470 17.520 19.000 -0.016 0.000 1.425 83 A HN 1.624 nan 8.150 nan 0.000 0.217 84 G N 1.898 110.692 108.800 -0.009 0.000 2.734 84 G HA2 0.419 4.379 3.960 0.000 0.000 0.287 84 G HA3 0.419 4.379 3.960 0.000 0.000 0.287 84 G C 0.410 175.308 174.900 -0.002 0.000 0.728 84 G CA 0.769 45.866 45.100 -0.004 0.000 1.999 84 G HN 0.940 nan 8.290 nan 0.000 0.535 85 E N 0.484 120.685 120.200 0.002 0.000 3.245 85 E HA 0.245 4.595 4.350 0.000 0.000 0.225 85 E C 0.762 177.360 176.600 -0.003 0.000 1.199 85 E CA -0.002 56.398 56.400 0.000 0.000 1.004 85 E CB 0.933 30.636 29.700 0.005 0.000 3.119 85 E HN 0.229 nan 8.360 nan 0.000 0.560 86 T N -0.178 114.374 114.554 -0.004 0.000 3.993 86 T HA 0.210 4.560 4.350 0.000 0.000 0.314 86 T C -0.798 173.892 174.700 -0.016 0.000 0.879 86 T CA -0.080 62.011 62.100 -0.016 0.000 0.892 86 T CB 0.043 68.895 68.868 -0.025 0.000 1.155 86 T HN 0.061 nan 8.240 nan 0.000 0.677 87 K N -0.203 120.199 120.400 0.004 0.000 1.757 87 K HA 0.686 5.006 4.320 0.000 0.000 0.294 87 K C 0.079 176.707 176.600 0.046 0.000 0.907 87 K CA -0.740 55.556 56.287 0.013 0.000 0.665 87 K CB 0.988 33.499 32.500 0.018 0.000 3.156 87 K HN 0.088 nan 8.250 nan 0.000 1.117 88 I N -1.481 119.136 120.570 0.079 0.000 2.412 88 I HA 0.150 4.320 4.170 0.000 0.000 0.300 88 I C -0.839 175.473 176.117 0.326 0.000 0.466 88 I CA -0.182 61.221 61.300 0.172 0.000 3.225 88 I CB 1.488 39.523 38.000 0.058 0.000 1.540 88 I HN 0.807 nan 8.210 nan 0.000 0.543 89 Y N -1.013 119.284 120.300 -0.006 0.000 3.116 89 Y HA 0.491 5.041 4.550 0.000 0.000 0.333 89 Y C 0.396 176.293 175.900 -0.004 0.000 0.935 89 Y CA 0.047 58.143 58.100 -0.005 0.000 1.105 89 Y CB -1.100 37.357 38.460 -0.004 0.000 1.406 89 Y HN 0.240 nan 8.280 nan 0.000 0.544 90 G N 0.997 109.592 108.800 -0.342 0.000 2.849 90 G HA2 0.447 4.407 3.960 0.000 0.000 0.202 90 G HA3 0.447 4.407 3.960 0.000 0.000 0.202 90 G C 0.115 174.920 174.900 -0.158 0.000 1.138 90 G CA 0.441 45.357 45.100 -0.306 0.000 0.692 90 G HN 1.198 nan 8.290 nan 0.000 0.786 91 S N -1.566 114.051 115.700 -0.138 0.000 2.814 91 S HA 0.204 4.674 4.470 0.000 0.000 0.857 91 S C -0.683 173.875 174.600 -0.071 0.000 0.866 91 S CA -0.080 58.074 58.200 -0.077 0.000 1.492 91 S CB -1.572 61.595 63.200 -0.054 0.000 1.072 91 S HN 2.011 nan 8.310 nan 0.000 0.223 92 V N -1.033 118.853 119.914 -0.046 0.000 3.206 92 V HA 1.047 5.167 4.120 0.000 0.000 0.305 92 V C 0.076 176.162 176.094 -0.013 0.000 1.257 92 V CA 0.299 62.580 62.300 -0.032 0.000 1.057 92 V CB 1.072 32.877 31.823 -0.030 0.000 1.075 92 V HN 2.508 nan 8.190 nan 0.000 0.443 93 T N -0.794 113.756 114.554 -0.007 0.000 2.676 93 T HA 0.609 4.959 4.350 0.000 0.000 0.299 93 T C 1.300 176.001 174.700 0.003 0.000 1.657 93 T CA 0.911 63.012 62.100 0.002 0.000 0.985 93 T CB 0.618 69.484 68.868 -0.003 0.000 1.926 93 T HN 2.422 nan 8.240 nan 0.000 0.456 94 A N 1.581 124.400 122.820 -0.002 0.000 1.888 94 A HA -0.365 3.955 4.320 0.000 0.000 0.249 94 A C 2.017 179.602 177.584 0.000 0.000 2.120 94 A CA 4.188 56.220 52.037 -0.008 0.000 0.772 94 A CB -2.080 16.903 19.000 -0.029 0.000 0.844 94 A HN 1.096 nan 8.150 nan 0.000 0.525 95 K N -0.798 119.599 120.400 -0.005 0.000 1.981 95 K HA -0.277 4.043 4.320 0.000 0.000 0.228 95 K C 1.337 177.942 176.600 0.007 0.000 1.050 95 K CA 2.099 58.385 56.287 -0.002 0.000 1.001 95 K CB -0.974 31.521 32.500 -0.008 0.000 0.738 95 K HN 0.385 nan 8.250 nan 0.000 0.447 96 D N 0.995 121.398 120.400 0.005 0.000 2.310 96 D HA -0.064 4.576 4.640 0.000 0.000 0.212 96 D C 1.896 178.212 176.300 0.028 0.000 0.965 96 D CA 1.290 55.296 54.000 0.011 0.000 0.879 96 D CB -0.216 40.584 40.800 -0.000 0.000 0.921 96 D HN 0.587 nan 8.370 nan 0.000 0.510 97 I N -2.413 118.177 120.570 0.033 0.000 2.617 97 I HA 0.032 4.202 4.170 0.000 0.000 0.256 97 I C 2.097 178.252 176.117 0.063 0.000 1.167 97 I CA 0.546 61.878 61.300 0.052 0.000 1.469 97 I CB -0.182 37.849 38.000 0.052 0.000 1.098 97 I HN -0.104 nan 8.210 nan 0.000 0.436 98 A N 1.628 124.478 122.820 0.050 0.000 1.865 98 A HA -0.251 4.069 4.320 0.000 0.000 0.217 98 A C 2.135 179.755 177.584 0.060 0.000 1.191 98 A CA 2.256 54.325 52.037 0.054 0.000 0.623 98 A CB -0.824 18.198 19.000 0.036 0.000 0.826 98 A HN 0.510 nan 8.150 nan 0.000 0.444 99 E N -0.207 120.022 120.200 0.048 0.000 2.048 99 E HA -0.192 4.158 4.350 0.000 0.000 0.202 99 E C 2.283 178.924 176.600 0.067 0.000 1.021 99 E CA 1.803 58.230 56.400 0.046 0.000 0.825 99 E CB -0.572 29.146 29.700 0.030 0.000 0.756 99 E HN 0.566 nan 8.360 nan 0.000 0.454 100 A N 0.758 123.629 122.820 0.085 0.000 1.869 100 A HA -0.257 4.063 4.320 0.000 0.000 0.218 100 A C 2.116 179.856 177.584 0.260 0.000 1.203 100 A CA 1.825 53.939 52.037 0.129 0.000 0.638 100 A CB -0.928 18.169 19.000 0.162 0.000 0.831 100 A HN 0.261 nan 8.150 nan 0.000 0.450 101 L N 0.152 121.527 121.223 0.254 0.000 2.051 101 L HA -0.210 4.130 4.340 0.000 0.000 0.214 101 L C 2.799 179.794 176.870 0.208 0.000 1.076 101 L CA 2.460 57.449 54.840 0.248 0.000 0.758 101 L CB -1.795 40.312 42.059 0.080 0.000 0.890 101 L HN 0.474 nan 8.230 nan 0.000 0.433 102 S N 0.484 116.259 115.700 0.124 0.000 2.335 102 S HA -0.177 4.293 4.470 0.000 0.000 0.216 102 S C 1.824 176.459 174.600 0.059 0.000 1.032 102 S CA 1.667 59.913 58.200 0.077 0.000 1.000 102 S CB -0.199 63.033 63.200 0.053 0.000 0.928 102 S HN 0.507 nan 8.310 nan 0.000 0.434 103 R N 1.451 121.974 120.500 0.039 0.000 2.223 103 R HA 0.298 4.638 4.340 0.000 0.000 0.198 103 R C 1.977 178.264 176.300 -0.021 0.000 0.984 103 R CA 0.665 56.772 56.100 0.011 0.000 1.018 103 R CB -0.674 29.629 30.300 0.004 0.000 0.945 103 R HN 0.510 nan 8.270 nan 0.000 0.479 104 Q N 0.145 119.908 119.800 -0.062 0.000 2.134 104 Q HA -0.024 4.316 4.340 0.000 0.000 0.195 104 Q C 1.082 176.936 176.000 -0.244 0.000 0.958 104 Q CA 1.111 56.800 55.803 -0.191 0.000 0.840 104 Q CB 0.065 28.613 28.738 -0.317 0.000 0.918 104 Q HN 0.605 nan 8.270 nan 0.000 0.467 105 H N -1.583 117.493 119.070 0.010 0.000 2.465 105 H HA 0.252 4.808 4.556 0.000 0.000 0.289 105 H C 1.053 176.385 175.328 0.006 0.000 1.022 105 H CA 1.015 57.068 56.048 0.008 0.000 1.340 105 H CB 0.834 30.601 29.762 0.008 0.000 1.437 105 H HN 0.525 nan 8.280 nan 0.000 0.539 106 G N 0.417 109.284 108.800 0.112 0.000 2.192 106 G HA2 -0.231 3.729 3.960 0.000 0.000 0.193 106 G HA3 -0.231 3.729 3.960 0.000 0.000 0.193 106 G C 0.160 175.097 174.900 0.062 0.000 0.999 106 G CA -0.007 45.132 45.100 0.065 0.000 0.659 106 G HN 0.370 nan 8.290 nan 0.000 0.503 107 I N 2.893 123.512 120.570 0.082 0.000 2.371 107 I HA 0.457 4.627 4.170 0.000 0.000 0.282 107 I C 0.406 176.555 176.117 0.054 0.000 1.031 107 I CA -0.502 60.829 61.300 0.053 0.000 1.180 107 I CB 0.885 38.904 38.000 0.031 0.000 1.336 107 I HN 0.014 nan 8.210 nan 0.000 0.467 108 T N 7.736 122.315 114.554 0.043 0.000 4.282 108 T HA 0.172 4.522 4.350 0.000 0.000 0.231 108 T C 0.774 175.499 174.700 0.043 0.000 1.004 108 T CA -0.211 61.914 62.100 0.042 0.000 1.146 108 T CB -0.882 68.005 68.868 0.033 0.000 1.285 108 T HN 0.306 nan 8.240 nan 0.000 0.971 109 I N 2.107 122.707 120.570 0.050 0.000 3.246 109 I HA 0.021 4.191 4.170 0.000 0.000 0.280 109 I C 1.058 177.222 176.117 0.077 0.000 1.239 109 I CA -0.105 61.230 61.300 0.058 0.000 1.336 109 I CB 0.402 38.437 38.000 0.058 0.000 1.383 109 I HN 0.469 nan 8.210 nan 0.000 0.617 110 D N 5.416 125.881 120.400 0.108 0.000 2.557 110 D HA 0.235 4.875 4.640 0.000 0.000 0.236 110 D C -2.160 174.231 176.300 0.150 0.000 1.154 110 D CA -1.368 52.698 54.000 0.111 0.000 0.985 110 D CB 0.592 41.455 40.800 0.105 0.000 1.010 110 D HN 0.125 nan 8.370 nan 0.000 0.516 111 P HA 0.169 nan 4.420 nan 0.000 0.225 111 P C -0.210 177.051 177.300 -0.066 0.000 1.768 111 P CA 0.125 63.248 63.100 0.038 0.000 0.943 111 P CB 0.031 31.763 31.700 0.054 0.000 1.936 112 K N -0.598 119.743 120.400 -0.098 0.000 2.588 112 K HA 0.220 4.540 4.320 0.000 0.000 0.216 112 K C 1.348 177.856 176.600 -0.154 0.000 1.382 112 K CA -0.143 56.083 56.287 -0.102 0.000 1.008 112 K CB 0.711 33.188 32.500 -0.037 0.000 1.138 112 K HN -0.006 nan 8.250 nan 0.000 0.619 113 R N 0.956 121.314 120.500 -0.236 0.000 2.265 113 R HA 0.125 4.465 4.340 0.000 0.000 0.194 113 R C 0.636 176.561 176.300 -0.624 0.000 0.931 113 R CA -0.075 55.881 56.100 -0.241 0.000 1.032 113 R CB -0.208 30.145 30.300 0.087 0.000 0.980 113 R HN 0.006 nan 8.270 nan 0.000 0.497 114 L N -0.850 119.638 121.223 -1.225 0.000 2.461 114 L HA 0.308 4.648 4.340 0.000 0.000 0.259 114 L C 0.120 176.742 176.870 -0.414 0.000 1.248 114 L CA -0.473 53.673 54.840 -1.158 0.000 0.823 114 L CB 0.098 41.607 42.059 -0.916 0.000 1.111 114 L HN -0.124 nan 8.230 nan 0.000 0.516 115 A N 2.173 124.856 122.820 -0.228 0.000 2.709 115 A HA 0.666 4.986 4.320 0.000 0.000 0.332 115 A C -0.811 176.732 177.584 -0.068 0.000 1.241 115 A CA -0.447 51.522 52.037 -0.113 0.000 0.782 115 A CB -0.237 18.723 19.000 -0.066 0.000 1.109 115 A HN 0.919 nan 8.150 nan 0.000 0.472 116 L N -0.050 121.133 121.223 -0.067 0.000 2.319 116 L HA 0.744 5.084 4.340 0.000 0.000 0.281 116 L C 0.046 176.903 176.870 -0.023 0.000 1.005 116 L CA -0.221 54.601 54.840 -0.029 0.000 0.828 116 L CB 1.226 43.273 42.059 -0.021 0.000 1.227 116 L HN 0.489 nan 8.230 nan 0.000 0.415 117 E N 3.241 123.437 120.200 -0.008 0.000 2.815 117 E HA 0.259 4.609 4.350 0.000 0.000 0.211 117 E C -0.913 175.691 176.600 0.006 0.000 1.004 117 E CA -0.560 55.836 56.400 -0.006 0.000 1.173 117 E CB 0.296 29.991 29.700 -0.008 0.000 1.163 117 E HN 0.605 nan 8.360 nan 0.000 0.449 118 K N 0.822 121.231 120.400 0.014 0.000 2.713 118 K HA 0.209 4.529 4.320 0.000 0.000 0.304 118 K C -3.169 173.444 176.600 0.022 0.000 1.240 118 K CA -1.206 55.094 56.287 0.021 0.000 1.080 118 K CB 0.247 32.771 32.500 0.040 0.000 1.387 118 K HN -0.121 nan 8.250 nan 0.000 0.527 119 P HA 0.227 nan 4.420 nan 0.000 0.264 119 P C -0.332 176.968 177.300 -0.000 0.000 1.193 119 P CA -0.164 62.937 63.100 0.002 0.000 0.763 119 P CB 0.977 32.673 31.700 -0.007 0.000 0.810 120 I N 1.781 122.350 120.570 -0.001 0.000 2.894 120 I HA 0.228 4.398 4.170 0.000 0.000 0.302 120 I C 0.681 176.784 176.117 -0.025 0.000 1.188 120 I CA -0.909 60.381 61.300 -0.018 0.000 1.014 120 I CB 2.637 40.624 38.000 -0.023 0.000 1.242 120 I HN 0.218 nan 8.210 nan 0.000 0.430 121 K N 2.428 122.804 120.400 -0.039 0.000 2.286 121 K HA 0.215 4.535 4.320 0.000 0.000 0.203 121 K C 0.247 176.822 176.600 -0.042 0.000 1.078 121 K CA -0.046 56.223 56.287 -0.030 0.000 0.957 121 K CB 0.113 32.601 32.500 -0.021 0.000 1.018 121 K HN 0.662 nan 8.250 nan 0.000 0.484 122 E N 0.160 120.314 120.200 -0.077 0.000 9.134 122 E HA -0.272 4.078 4.350 0.000 0.000 0.331 122 E C 0.629 177.192 176.600 -0.061 0.000 1.429 122 E CA 0.603 56.937 56.400 -0.110 0.000 2.486 122 E CB 0.131 29.707 29.700 -0.207 0.000 1.103 122 E HN -0.011 nan 8.360 nan 0.000 0.403 123 L N 0.079 121.264 121.223 -0.064 0.000 1.973 123 L HA 0.140 4.480 4.340 0.000 0.000 0.208 123 L C 1.877 178.745 176.870 -0.004 0.000 1.073 123 L CA 2.570 57.394 54.840 -0.026 0.000 0.746 123 L CB -2.142 39.904 42.059 -0.022 0.000 0.891 123 L HN 0.819 nan 8.230 nan 0.000 0.433 124 G N -1.077 107.726 108.800 0.005 0.000 3.394 124 G HA2 0.051 4.011 3.960 0.000 0.000 0.132 124 G HA3 0.051 4.011 3.960 0.000 0.000 0.132 124 G C 0.520 175.456 174.900 0.059 0.000 1.220 124 G CA 0.413 45.531 45.100 0.031 0.000 1.421 124 G HN 0.289 nan 8.290 nan 0.000 0.711 125 E N 0.181 120.426 120.200 0.076 0.000 4.479 125 E HA 0.064 4.414 4.350 0.000 0.000 0.582 125 E C 0.152 176.881 176.600 0.213 0.000 0.647 125 E CA 0.724 57.191 56.400 0.112 0.000 3.960 125 E CB -0.351 29.407 29.700 0.097 0.000 2.109 125 E HN 0.983 nan 8.360 nan 0.000 0.296 126 Y N -2.418 117.890 120.300 0.014 0.000 2.542 126 Y HA -0.089 4.461 4.550 0.000 0.000 0.071 126 Y C -0.906 175.002 175.900 0.013 0.000 1.747 126 Y CA 0.137 58.244 58.100 0.013 0.000 1.398 126 Y CB -0.662 37.805 38.460 0.013 0.000 2.044 126 Y HN 0.602 nan 8.280 nan 0.000 0.260 127 V N 4.814 124.472 119.914 -0.427 0.000 2.715 127 V HA 0.946 5.066 4.120 0.000 0.000 0.310 127 V C -0.256 175.601 176.094 -0.395 0.000 1.054 127 V CA -0.139 61.977 62.300 -0.306 0.000 0.928 127 V CB 1.609 33.307 31.823 -0.209 0.000 1.007 127 V HN 1.237 nan 8.190 nan 0.000 0.437 128 L N 1.630 122.749 121.223 -0.174 0.000 2.833 128 L HA 1.011 5.351 4.340 0.000 0.000 0.241 128 L C -0.273 176.565 176.870 -0.053 0.000 1.584 128 L CA -0.667 54.106 54.840 -0.111 0.000 1.637 128 L CB 1.507 43.548 42.059 -0.030 0.000 1.875 128 L HN 0.620 nan 8.230 nan 0.000 0.540 129 T N -0.124 114.425 114.554 -0.009 0.000 3.071 129 T HA 0.376 4.726 4.350 0.000 0.000 0.311 129 T C -1.788 172.957 174.700 0.076 0.000 1.042 129 T CA -0.232 61.880 62.100 0.020 0.000 1.028 129 T CB 1.134 69.999 68.868 -0.005 0.000 1.068 129 T HN 0.586 nan 8.240 nan 0.000 0.451 130 Y N 2.401 122.673 120.300 -0.046 0.000 2.377 130 Y HA 0.685 5.235 4.550 0.000 0.000 0.339 130 Y C -0.475 175.387 175.900 -0.063 0.000 1.011 130 Y CA -1.184 56.890 58.100 -0.044 0.000 1.093 130 Y CB 1.225 39.664 38.460 -0.035 0.000 1.201 130 Y HN 0.495 nan 8.280 nan 0.000 0.455 131 K N 9.121 129.716 120.400 0.325 0.000 2.521 131 K HA 0.413 4.734 4.320 0.000 0.000 0.248 131 K C -2.891 173.824 176.600 0.192 0.000 0.978 131 K CA -2.418 53.964 56.287 0.158 0.000 0.947 131 K CB 1.453 33.955 32.500 0.004 0.000 1.165 131 K HN 0.319 nan 8.250 nan 0.000 0.445 132 P HA 0.058 nan 4.420 nan 0.000 0.285 132 P C -0.524 176.774 177.300 -0.002 0.000 1.319 132 P CA 0.228 63.408 63.100 0.134 0.000 0.786 132 P CB -0.247 31.530 31.700 0.128 0.000 1.899 133 H N -0.583 118.519 119.070 0.054 0.000 3.125 133 H HA 0.054 4.610 4.556 0.000 0.000 0.310 133 H C -1.807 173.537 175.328 0.028 0.000 0.980 133 H CA -1.110 54.956 56.048 0.031 0.000 1.422 133 H CB -1.059 28.711 29.762 0.014 0.000 1.432 133 H HN 0.072 nan 8.280 nan 0.000 0.577 134 P HA -0.326 nan 4.420 nan 0.000 0.222 134 P C 1.563 178.865 177.300 0.003 0.000 1.157 134 P CA 2.440 65.550 63.100 0.017 0.000 0.905 134 P CB 0.303 32.026 31.700 0.038 0.000 0.792 135 E N 0.112 120.349 120.200 0.062 0.000 1.992 135 E HA -0.107 4.243 4.350 0.000 0.000 0.202 135 E C 0.202 176.807 176.600 0.008 0.000 1.007 135 E CA 1.244 57.684 56.400 0.067 0.000 0.857 135 E CB -0.904 28.879 29.700 0.137 0.000 0.796 135 E HN 0.054 nan 8.360 nan 0.000 0.486 136 V N -0.825 119.093 119.914 0.007 0.000 2.532 136 V HA 0.463 4.583 4.120 0.000 0.000 0.295 136 V C -1.984 173.904 176.094 -0.344 0.000 1.041 136 V CA -1.760 60.494 62.300 -0.077 0.000 0.926 136 V CB 1.059 32.931 31.823 0.081 0.000 0.992 136 V HN 0.298 nan 8.190 nan 0.000 0.457 137 P HA 0.328 nan 4.420 nan 0.000 0.338 137 P C -0.074 177.150 177.300 -0.127 0.000 1.428 137 P CA -0.002 63.008 63.100 -0.150 0.000 0.867 137 P CB 1.200 32.868 31.700 -0.052 0.000 2.125 138 I N -1.925 118.623 120.570 -0.037 0.000 2.437 138 I HA 0.021 4.191 4.170 0.000 0.000 0.247 138 I C -1.196 174.919 176.117 -0.004 0.000 1.672 138 I CA -0.405 60.862 61.300 -0.053 0.000 0.975 138 I CB -0.181 37.717 38.000 -0.171 0.000 1.624 138 I HN 0.103 nan 8.210 nan 0.000 0.436 139 Q N 3.014 122.815 119.800 0.002 0.000 2.333 139 Q HA 0.414 4.754 4.340 0.000 0.000 0.299 139 Q C -0.774 175.224 176.000 -0.004 0.000 1.067 139 Q CA 0.446 56.253 55.803 0.008 0.000 0.943 139 Q CB 0.808 29.534 28.738 -0.020 0.000 1.233 139 Q HN 0.458 nan 8.270 nan 0.000 0.401 140 L N 1.005 122.235 121.223 0.012 0.000 2.350 140 L HA 0.499 4.839 4.340 0.000 0.000 0.260 140 L C -1.314 175.553 176.870 -0.005 0.000 1.015 140 L CA -0.727 54.113 54.840 0.001 0.000 0.821 140 L CB 2.340 44.419 42.059 0.033 0.000 1.370 140 L HN 0.599 nan 8.230 nan 0.000 0.416 141 K N 2.201 122.596 120.400 -0.008 0.000 2.265 141 K HA 0.745 5.065 4.320 0.000 0.000 0.267 141 K C -1.379 175.235 176.600 0.023 0.000 0.994 141 K CA -0.559 55.730 56.287 0.003 0.000 0.860 141 K CB 1.980 34.478 32.500 -0.003 0.000 1.099 141 K HN 0.325 nan 8.250 nan 0.000 0.448 142 V N 0.988 120.933 119.914 0.052 0.000 2.962 142 V HA 0.486 4.606 4.120 0.000 0.000 0.313 142 V C -0.836 175.310 176.094 0.086 0.000 1.099 142 V CA -0.794 61.548 62.300 0.069 0.000 0.971 142 V CB 2.248 34.117 31.823 0.078 0.000 1.028 142 V HN 0.788 nan 8.190 nan 0.000 0.430 143 S N 1.342 117.089 115.700 0.079 0.000 2.548 143 S HA 0.731 5.201 4.470 0.000 0.000 0.286 143 S C -1.284 173.353 174.600 0.061 0.000 1.098 143 S CA -0.441 57.803 58.200 0.072 0.000 0.930 143 S CB 1.968 65.207 63.200 0.064 0.000 1.070 143 S HN 0.486 nan 8.310 nan 0.000 0.480 144 V N 4.460 124.404 119.914 0.049 0.000 2.220 144 V HA 0.342 4.462 4.120 0.000 0.000 0.265 144 V C 0.098 176.212 176.094 0.033 0.000 1.078 144 V CA -0.565 61.757 62.300 0.037 0.000 0.872 144 V CB 0.833 32.670 31.823 0.023 0.000 1.121 144 V HN 0.757 nan 8.190 nan 0.000 0.460 145 V N 3.543 123.479 119.914 0.036 0.000 2.788 145 V HA 0.137 4.257 4.120 0.000 0.000 0.307 145 V C 1.233 177.346 176.094 0.031 0.000 1.069 145 V CA 0.826 63.145 62.300 0.031 0.000 1.173 145 V CB 1.519 33.360 31.823 0.030 0.000 0.925 145 V HN 0.891 nan 8.190 nan 0.000 0.492 146 A N 4.488 127.324 122.820 0.026 0.000 3.181 146 A HA 0.384 4.704 4.320 0.000 0.000 0.293 146 A C 0.560 178.157 177.584 0.022 0.000 1.346 146 A CA -0.189 51.863 52.037 0.025 0.000 1.018 146 A CB -0.022 18.989 19.000 0.018 0.000 1.093 146 A HN 0.853 nan 8.150 nan 0.000 0.629 147 Q N 0.865 120.681 119.800 0.025 0.000 3.050 147 Q HA 0.415 4.755 4.340 0.000 0.000 0.259 147 Q C -0.094 175.920 176.000 0.022 0.000 1.161 147 Q CA 0.555 56.370 55.803 0.019 0.000 0.334 147 Q CB 0.153 28.901 28.738 0.018 0.000 5.720 147 Q HN 0.529 nan 8.270 nan 0.000 0.324 148 E N 0.000 120.215 120.200 0.024 0.000 2.725 148 E HA 0.000 4.350 4.350 0.000 0.000 0.291 148 E CA 0.000 56.416 56.400 0.027 0.000 0.976 148 E CB 0.000 29.728 29.700 0.047 0.000 0.812 148 E HN 0.000 nan 8.360 nan 0.000 0.440