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 1c7e_1_A DATA FIRST_RESID 2 DATA SEQUENCE PKALIVYGST TGNTEYTAET IARELADAGY EVDSRDAASV EAGGLFEGFD DATA SEQUENCE LVLLGCSTWG DDSIELQDDF IPLFDSLEET GAQGRKVACF GCGESSYEYF DATA SEQUENCE CGAVDAIEEK LKNLGAEIVQ DGLRIDGDPR AARDDIVGWA HDVRGAI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.237 177.300 -0.104 0.000 1.155 2 P CA 0.000 62.926 63.100 -0.290 0.000 0.800 2 P CB 0.000 31.425 31.700 -0.458 0.000 0.726 3 K N 0.629 121.063 120.400 0.056 0.000 2.307 3 K HA 0.803 4.501 4.320 -1.037 0.000 0.263 3 K C -0.970 175.902 176.600 0.453 0.000 0.973 3 K CA -0.277 56.150 56.287 0.233 0.000 0.846 3 K CB 1.189 33.737 32.500 0.080 0.000 1.100 3 K HN 0.660 nan 8.250 nan 0.000 0.438 4 A N 4.275 127.384 122.820 0.480 0.000 2.342 4 A HA 0.566 4.264 4.320 -1.037 0.000 0.323 4 A C -1.599 176.022 177.584 0.062 0.000 1.125 4 A CA -0.798 51.410 52.037 0.285 0.000 0.785 4 A CB 0.933 20.020 19.000 0.144 0.000 1.221 4 A HN 0.699 nan 8.150 nan 0.000 0.463 5 L N 3.714 124.703 121.223 -0.389 0.000 2.276 5 L HA 0.660 4.378 4.340 -1.037 0.000 0.286 5 L C -1.071 175.610 176.870 -0.315 0.000 1.024 5 L CA -0.061 54.318 54.840 -0.767 0.000 0.826 5 L CB 0.396 41.494 42.059 -1.601 0.000 1.211 5 L HN 0.566 nan 8.230 nan 0.000 0.422 6 I N 5.674 126.174 120.570 -0.117 0.000 2.354 6 I HA 0.514 4.062 4.170 -1.037 0.000 0.292 6 I C -0.792 175.395 176.117 0.118 0.000 0.989 6 I CA -0.756 60.586 61.300 0.069 0.000 1.188 6 I CB 1.839 39.944 38.000 0.176 0.000 1.342 6 I HN 0.255 nan 8.210 nan 0.000 0.457 7 V N 6.794 126.799 119.914 0.151 0.000 2.588 7 V HA 0.509 4.007 4.120 -1.037 0.000 0.304 7 V C -1.059 175.196 176.094 0.268 0.000 1.042 7 V CA -0.780 61.579 62.300 0.098 0.000 0.877 7 V CB 1.488 33.316 31.823 0.008 0.000 0.996 7 V HN 0.642 nan 8.190 nan 0.000 0.425 8 Y N 1.226 121.646 120.300 0.200 0.000 2.524 8 Y HA 0.925 4.852 4.550 -1.038 0.000 0.347 8 Y C 0.028 176.089 175.900 0.268 0.000 1.005 8 Y CA -1.267 56.965 58.100 0.219 0.000 1.025 8 Y CB 2.076 40.655 38.460 0.198 0.000 1.275 8 Y HN 0.703 nan 8.280 nan 0.000 0.460 9 G N 1.032 110.096 108.800 0.439 0.000 2.422 9 G HA2 0.496 3.834 3.960 -1.037 0.000 0.317 9 G HA3 0.496 3.834 3.960 -1.037 0.000 0.317 9 G C -1.483 173.610 174.900 0.322 0.000 1.210 9 G CA -0.794 44.516 45.100 0.350 0.000 0.930 9 G HN 0.710 nan 8.290 nan 0.000 0.468 10 S N 1.118 117.025 115.700 0.345 0.000 2.614 10 S HA 0.569 4.417 4.470 -1.037 0.000 0.275 10 S C 0.765 175.504 174.600 0.231 0.000 1.161 10 S CA -0.528 57.857 58.200 0.308 0.000 0.969 10 S CB 1.679 65.082 63.200 0.339 0.000 1.059 10 S HN 0.412 nan 8.310 nan 0.000 0.482 11 T N 1.886 116.573 114.554 0.222 0.000 3.034 11 T HA 0.052 3.780 4.350 -1.037 0.000 0.248 11 T C 1.669 176.429 174.700 0.100 0.000 1.040 11 T CA 1.004 63.152 62.100 0.080 0.000 1.107 11 T CB -0.009 68.762 68.868 -0.161 0.000 0.932 11 T HN 0.762 nan 8.240 nan 0.000 0.474 12 T N -0.873 113.789 114.554 0.180 0.000 3.134 12 T HA 0.455 4.183 4.350 -1.037 0.000 0.260 12 T C 1.683 176.451 174.700 0.112 0.000 1.027 12 T CA 0.550 62.731 62.100 0.135 0.000 0.913 12 T CB -0.063 68.903 68.868 0.162 0.000 1.046 12 T HN 0.434 nan 8.240 nan 0.000 0.553 13 G N 1.906 110.783 108.800 0.129 0.000 2.155 13 G HA2 -0.338 3.000 3.960 -1.037 0.000 0.257 13 G HA3 -0.338 3.000 3.960 -1.037 0.000 0.257 13 G C 0.916 175.882 174.900 0.111 0.000 0.983 13 G CA 0.367 45.535 45.100 0.114 0.000 0.676 13 G HN 0.506 nan 8.290 nan 0.000 0.528 14 N N 0.350 119.116 118.700 0.110 0.000 2.080 14 N HA -0.067 4.051 4.740 -1.037 0.000 0.189 14 N C 2.344 177.939 175.510 0.141 0.000 1.036 14 N CA 1.988 55.100 53.050 0.103 0.000 0.846 14 N CB -0.686 37.840 38.487 0.065 0.000 1.015 14 N HN 0.444 nan 8.380 nan 0.000 0.423 15 T N 1.046 115.674 114.554 0.124 0.000 2.915 15 T HA -0.133 3.595 4.350 -1.037 0.000 0.269 15 T C 1.744 176.481 174.700 0.061 0.000 1.071 15 T CA 1.182 63.376 62.100 0.158 0.000 1.132 15 T CB -0.049 68.918 68.868 0.164 0.000 0.878 15 T HN 0.488 nan 8.240 nan 0.000 0.479 16 E N 0.313 120.455 120.200 -0.096 0.000 2.072 16 E HA -0.191 3.537 4.350 -1.037 0.000 0.191 16 E C 2.038 178.457 176.600 -0.301 0.000 0.985 16 E CA 0.837 56.920 56.400 -0.528 0.000 0.801 16 E CB -0.383 29.140 29.700 -0.295 0.000 0.750 16 E HN 0.644 nan 8.360 nan 0.000 0.452 17 Y N 1.599 121.800 120.300 -0.165 0.000 2.181 17 Y HA -0.157 3.772 4.550 -1.036 0.000 0.288 17 Y C 2.219 178.032 175.900 -0.144 0.000 1.146 17 Y CA 2.291 60.317 58.100 -0.123 0.000 1.164 17 Y CB -0.523 37.896 38.460 -0.069 0.000 0.982 17 Y HN 0.029 nan 8.280 nan 0.000 0.515 18 T N 0.849 115.347 114.554 -0.093 0.000 2.821 18 T HA -0.154 3.574 4.350 -1.037 0.000 0.267 18 T C 2.144 176.569 174.700 -0.459 0.000 1.046 18 T CA 1.333 63.282 62.100 -0.252 0.000 1.139 18 T CB -0.771 68.032 68.868 -0.108 0.000 0.871 18 T HN 0.497 nan 8.240 nan 0.000 0.454 19 A N 1.768 124.384 122.820 -0.340 0.000 1.877 19 A HA -0.152 3.546 4.320 -1.037 0.000 0.216 19 A C 2.227 179.644 177.584 -0.278 0.000 1.186 19 A CA 1.690 53.551 52.037 -0.294 0.000 0.620 19 A CB -0.634 18.350 19.000 -0.028 0.000 0.822 19 A HN 0.550 nan 8.150 nan 0.000 0.443 20 E N -0.894 119.116 120.200 -0.316 0.000 2.085 20 E HA -0.152 3.576 4.350 -1.037 0.000 0.194 20 E C 2.074 178.503 176.600 -0.285 0.000 0.994 20 E CA 1.742 57.988 56.400 -0.257 0.000 0.801 20 E CB -0.286 29.265 29.700 -0.248 0.000 0.743 20 E HN 0.624 nan 8.360 nan 0.000 0.453 21 T N 0.920 115.222 114.554 -0.420 0.000 2.821 21 T HA -0.098 3.630 4.350 -1.037 0.000 0.267 21 T C 1.922 176.486 174.700 -0.227 0.000 1.046 21 T CA 0.774 62.669 62.100 -0.342 0.000 1.139 21 T CB -0.118 68.492 68.868 -0.431 0.000 0.871 21 T HN 0.094 nan 8.240 nan 0.000 0.454 22 I N 1.376 121.790 120.570 -0.260 0.000 2.202 22 I HA -0.161 3.387 4.170 -1.037 0.000 0.242 22 I C 2.912 178.942 176.117 -0.145 0.000 1.091 22 I CA 1.080 62.269 61.300 -0.186 0.000 1.368 22 I CB -0.495 37.351 38.000 -0.257 0.000 1.058 22 I HN 0.175 nan 8.210 nan 0.000 0.410 23 A N 0.937 123.677 122.820 -0.133 0.000 1.892 23 A HA -0.323 3.375 4.320 -1.037 0.000 0.218 23 A C 2.333 179.876 177.584 -0.068 0.000 1.188 23 A CA 2.483 54.472 52.037 -0.081 0.000 0.631 23 A CB -0.714 18.257 19.000 -0.048 0.000 0.822 23 A HN 0.395 nan 8.150 nan 0.000 0.447 24 R N -0.366 120.086 120.500 -0.080 0.000 2.081 24 R HA -0.128 3.590 4.340 -1.037 0.000 0.235 24 R C 1.928 178.201 176.300 -0.044 0.000 1.131 24 R CA 1.856 57.923 56.100 -0.055 0.000 0.960 24 R CB -0.347 29.910 30.300 -0.071 0.000 0.856 24 R HN 0.453 nan 8.270 nan 0.000 0.436 25 E N 0.307 120.469 120.200 -0.063 0.000 2.051 25 E HA -0.159 3.569 4.350 -1.037 0.000 0.192 25 E C 1.885 178.451 176.600 -0.056 0.000 0.991 25 E CA 1.013 57.388 56.400 -0.042 0.000 0.799 25 E CB -0.325 29.355 29.700 -0.034 0.000 0.748 25 E HN 0.234 nan 8.360 nan 0.000 0.449 26 L N 0.727 121.872 121.223 -0.131 0.000 2.017 26 L HA -0.083 3.635 4.340 -1.037 0.000 0.208 26 L C 2.309 179.164 176.870 -0.024 0.000 1.073 26 L CA 1.874 56.565 54.840 -0.249 0.000 0.745 26 L CB -1.214 40.586 42.059 -0.432 0.000 0.894 26 L HN 0.050 nan 8.230 nan 0.000 0.432 27 A N -1.121 121.706 122.820 0.012 0.000 2.019 27 A HA -0.214 3.484 4.320 -1.037 0.000 0.219 27 A C 1.943 179.572 177.584 0.075 0.000 1.164 27 A CA 1.784 53.868 52.037 0.079 0.000 0.644 27 A CB -0.630 18.401 19.000 0.052 0.000 0.805 27 A HN 0.418 nan 8.150 nan 0.000 0.449 28 D N -0.071 120.358 120.400 0.047 0.000 2.219 28 D HA 0.053 4.071 4.640 -1.037 0.000 0.205 28 D C 1.525 177.866 176.300 0.069 0.000 0.970 28 D CA 1.306 55.334 54.000 0.047 0.000 0.851 28 D CB -0.152 40.667 40.800 0.033 0.000 0.943 28 D HN 0.405 nan 8.370 nan 0.000 0.488 29 A N -0.792 122.088 122.820 0.099 0.000 2.579 29 A HA 0.549 4.247 4.320 -1.037 0.000 0.273 29 A C 1.595 179.289 177.584 0.183 0.000 1.363 29 A CA 0.596 52.712 52.037 0.132 0.000 0.953 29 A CB -0.563 18.512 19.000 0.124 0.000 1.034 29 A HN 0.203 nan 8.150 nan 0.000 0.536 30 G N -1.620 107.261 108.800 0.135 0.000 2.253 30 G HA2 -0.323 3.015 3.960 -1.037 0.000 0.251 30 G HA3 -0.323 3.015 3.960 -1.037 0.000 0.251 30 G C 0.193 175.135 174.900 0.070 0.000 0.998 30 G CA 0.306 45.450 45.100 0.073 0.000 0.621 30 G HN 0.462 nan 8.290 nan 0.000 0.524 31 Y N 2.028 122.332 120.300 0.006 0.000 2.457 31 Y HA 0.405 4.334 4.550 -1.035 0.000 0.341 31 Y C 1.210 177.129 175.900 0.032 0.000 1.240 31 Y CA 0.444 58.555 58.100 0.018 0.000 1.437 31 Y CB 0.463 38.933 38.460 0.016 0.000 1.328 31 Y HN 0.281 nan 8.280 nan 0.000 0.588 32 E N 1.706 122.030 120.200 0.206 0.000 2.146 32 E HA 0.415 4.143 4.350 -1.037 0.000 0.282 32 E C -1.351 175.385 176.600 0.226 0.000 0.989 32 E CA -0.579 55.919 56.400 0.164 0.000 0.799 32 E CB 1.441 31.209 29.700 0.113 0.000 1.088 32 E HN 0.197 nan 8.360 nan 0.000 0.397 33 V N 3.197 123.216 119.914 0.174 0.000 2.376 33 V HA 0.086 3.584 4.120 -1.037 0.000 0.287 33 V C -0.325 175.847 176.094 0.129 0.000 1.015 33 V CA -0.834 61.555 62.300 0.148 0.000 0.834 33 V CB 1.507 33.378 31.823 0.079 0.000 1.001 33 V HN 0.659 nan 8.190 nan 0.000 0.428 34 D N 3.348 123.841 120.400 0.155 0.000 2.393 34 D HA 0.172 4.190 4.640 -1.037 0.000 0.232 34 D C -0.168 176.167 176.300 0.060 0.000 1.192 34 D CA 0.436 54.519 54.000 0.137 0.000 0.882 34 D CB 1.383 42.341 40.800 0.263 0.000 1.038 34 D HN 0.470 nan 8.370 nan 0.000 0.499 35 S N 4.015 119.770 115.700 0.091 0.000 2.429 35 S HA 0.557 4.405 4.470 -1.037 0.000 0.302 35 S C -0.430 174.261 174.600 0.152 0.000 1.115 35 S CA -0.690 57.593 58.200 0.138 0.000 1.095 35 S CB 0.567 63.868 63.200 0.167 0.000 0.987 35 S HN 0.379 nan 8.310 nan 0.000 0.474 36 R N 2.708 123.271 120.500 0.103 0.000 2.621 36 R HA 0.334 4.052 4.340 -1.037 0.000 0.284 36 R C -1.433 174.637 176.300 -0.383 0.000 0.998 36 R CA -0.970 55.102 56.100 -0.047 0.000 0.895 36 R CB 1.333 31.605 30.300 -0.047 0.000 1.195 36 R HN 0.530 nan 8.270 nan 0.000 0.450 37 D N 1.528 121.622 120.400 -0.510 0.000 2.382 37 D HA 0.120 4.138 4.640 -1.037 0.000 0.245 37 D C 0.798 176.838 176.300 -0.433 0.000 1.120 37 D CA 0.108 53.590 54.000 -0.865 0.000 0.890 37 D CB 1.776 42.332 40.800 -0.406 0.000 1.201 37 D HN 0.630 nan 8.370 nan 0.000 0.433 38 A N 3.578 126.174 122.820 -0.373 0.000 2.019 38 A HA -0.038 3.660 4.320 -1.037 0.000 0.219 38 A C 2.017 179.497 177.584 -0.172 0.000 1.164 38 A CA 1.771 53.662 52.037 -0.244 0.000 0.644 38 A CB -0.462 18.430 19.000 -0.178 0.000 0.805 38 A HN 0.639 nan 8.150 nan 0.000 0.449 39 A N 0.124 122.864 122.820 -0.133 0.000 2.067 39 A HA 0.013 3.711 4.320 -1.037 0.000 0.219 39 A C 2.176 179.714 177.584 -0.076 0.000 1.158 39 A CA 1.787 53.775 52.037 -0.081 0.000 0.661 39 A CB -0.581 18.388 19.000 -0.052 0.000 0.801 39 A HN 1.000 nan 8.150 nan 0.000 0.452 40 S N -0.764 114.882 115.700 -0.089 0.000 2.597 40 S HA 0.364 4.212 4.470 -1.037 0.000 0.224 40 S C 0.377 174.940 174.600 -0.063 0.000 0.955 40 S CA 0.143 58.305 58.200 -0.063 0.000 0.933 40 S CB -0.983 62.186 63.200 -0.051 0.000 0.788 40 S HN 0.841 nan 8.310 nan 0.000 0.488 41 V N -1.868 117.995 119.914 -0.086 0.000 3.096 41 V HA 0.746 4.244 4.120 -1.037 0.000 0.319 41 V C -0.901 175.150 176.094 -0.072 0.000 1.103 41 V CA -0.984 61.273 62.300 -0.071 0.000 1.016 41 V CB 1.704 33.476 31.823 -0.085 0.000 1.090 41 V HN 0.154 nan 8.190 nan 0.000 0.449 42 E N 1.211 121.377 120.200 -0.057 0.000 2.165 42 E HA 0.569 4.297 4.350 -1.037 0.000 0.266 42 E C 0.796 177.345 176.600 -0.086 0.000 0.889 42 E CA -0.208 56.154 56.400 -0.064 0.000 0.756 42 E CB 1.786 31.460 29.700 -0.045 0.000 1.131 42 E HN 0.927 nan 8.360 nan 0.000 0.411 43 A N 3.300 126.051 122.820 -0.115 0.000 1.986 43 A HA -0.102 3.596 4.320 -1.037 0.000 0.220 43 A C 1.357 178.837 177.584 -0.174 0.000 1.171 43 A CA 1.554 53.493 52.037 -0.164 0.000 0.640 43 A CB -0.577 18.332 19.000 -0.151 0.000 0.811 43 A HN 0.539 nan 8.150 nan 0.000 0.451 44 G N -1.473 107.256 108.800 -0.119 0.000 2.367 44 G HA2 0.470 3.808 3.960 -1.037 0.000 0.282 44 G HA3 0.470 3.808 3.960 -1.037 0.000 0.282 44 G C 1.109 175.954 174.900 -0.092 0.000 1.140 44 G CA 0.223 45.262 45.100 -0.103 0.000 1.088 44 G HN 1.582 nan 8.290 nan 0.000 0.431 45 G N 1.758 110.490 108.800 -0.114 0.000 2.179 45 G HA2 -0.285 3.053 3.960 -1.037 0.000 0.257 45 G HA3 -0.285 3.053 3.960 -1.037 0.000 0.257 45 G C 1.109 175.991 174.900 -0.029 0.000 1.010 45 G CA 0.612 45.672 45.100 -0.067 0.000 0.736 45 G HN 0.970 nan 8.290 nan 0.000 0.513 46 L N -0.628 120.532 121.223 -0.105 0.000 2.093 46 L HA 0.240 3.958 4.340 -1.037 0.000 0.208 46 L C 2.366 179.424 176.870 0.314 0.000 1.085 46 L CA 2.098 56.974 54.840 0.060 0.000 0.755 46 L CB -0.443 41.605 42.059 -0.019 0.000 0.904 46 L HN 0.219 nan 8.230 nan 0.000 0.435 47 F N -0.286 119.737 119.950 0.122 0.000 2.802 47 F HA 0.113 4.018 4.527 -1.038 0.000 0.300 47 F C 1.139 177.105 175.800 0.278 0.000 1.168 47 F CA -0.794 57.338 58.000 0.221 0.000 1.433 47 F CB -1.358 37.715 39.000 0.122 0.000 1.115 47 F HN 0.018 nan 8.300 nan 0.000 0.582 48 E N 0.821 121.198 120.200 0.295 0.000 2.493 48 E HA 0.203 3.931 4.350 -1.037 0.000 0.255 48 E C 1.471 178.098 176.600 0.045 0.000 0.999 48 E CA 0.951 57.436 56.400 0.141 0.000 0.934 48 E CB 0.206 29.941 29.700 0.059 0.000 0.940 48 E HN 0.468 nan 8.360 nan 0.000 0.473 49 G N 3.144 111.922 108.800 -0.038 0.000 2.175 49 G HA2 -0.273 3.065 3.960 -1.037 0.000 0.244 49 G HA3 -0.273 3.065 3.960 -1.037 0.000 0.244 49 G C -0.098 174.616 174.900 -0.309 0.000 0.982 49 G CA -0.300 44.676 45.100 -0.206 0.000 0.641 49 G HN 0.376 nan 8.290 nan 0.000 0.527 50 F N 1.172 121.164 119.950 0.069 0.000 2.399 50 F HA 0.480 4.387 4.527 -1.035 0.000 0.328 50 F C 1.361 177.189 175.800 0.047 0.000 1.084 50 F CA -0.536 57.498 58.000 0.058 0.000 1.053 50 F CB 1.079 40.114 39.000 0.058 0.000 1.209 50 F HN -0.007 nan 8.300 nan 0.000 0.502 51 D N 1.022 121.550 120.400 0.213 0.000 2.327 51 D HA 0.054 4.072 4.640 -1.037 0.000 0.205 51 D C -0.067 176.315 176.300 0.138 0.000 0.989 51 D CA 0.711 54.792 54.000 0.134 0.000 0.873 51 D CB 0.764 41.611 40.800 0.078 0.000 0.955 51 D HN 0.121 nan 8.370 nan 0.000 0.515 52 L N 1.368 122.697 121.223 0.176 0.000 2.406 52 L HA 0.325 4.043 4.340 -1.037 0.000 0.272 52 L C -1.414 175.451 176.870 -0.009 0.000 0.980 52 L CA -0.805 54.089 54.840 0.089 0.000 0.831 52 L CB 2.301 44.428 42.059 0.114 0.000 1.253 52 L HN -0.348 nan 8.230 nan 0.000 0.406 53 V N 6.639 126.475 119.914 -0.130 0.000 2.334 53 V HA 0.430 3.928 4.120 -1.037 0.000 0.281 53 V C -0.106 175.875 176.094 -0.189 0.000 1.016 53 V CA -0.436 61.677 62.300 -0.312 0.000 0.832 53 V CB 1.378 32.783 31.823 -0.696 0.000 0.999 53 V HN 0.588 nan 8.190 nan 0.000 0.439 54 L N 6.609 127.784 121.223 -0.080 0.000 2.262 54 L HA 0.552 4.270 4.340 -1.037 0.000 0.288 54 L C -0.452 176.516 176.870 0.164 0.000 1.035 54 L CA -0.270 54.656 54.840 0.142 0.000 0.820 54 L CB 1.093 43.327 42.059 0.293 0.000 1.204 54 L HN 0.409 nan 8.230 nan 0.000 0.424 55 L N 2.804 124.082 121.223 0.092 0.000 2.325 55 L HA 0.734 4.452 4.340 -1.037 0.000 0.279 55 L C 0.510 177.088 176.870 -0.485 0.000 1.054 55 L CA -0.474 54.379 54.840 0.021 0.000 0.804 55 L CB 1.690 43.849 42.059 0.167 0.000 1.200 55 L HN 0.644 nan 8.230 nan 0.000 0.436 56 G N 1.295 109.749 108.800 -0.577 0.000 2.702 56 G HA2 0.545 3.883 3.960 -1.037 0.000 0.295 56 G HA3 0.545 3.883 3.960 -1.037 0.000 0.295 56 G C -1.663 172.852 174.900 -0.642 0.000 1.446 56 G CA -0.233 44.058 45.100 -1.347 0.000 0.983 56 G HN 0.649 nan 8.290 nan 0.000 0.520 57 C N 2.020 120.900 119.300 -0.699 0.000 2.994 57 C HA 0.900 4.738 4.460 -1.037 0.000 0.305 57 C C 0.339 175.132 174.990 -0.329 0.000 1.251 57 C CA -0.313 58.377 59.018 -0.547 0.000 1.478 57 C CB 1.375 28.529 27.740 -0.976 0.000 1.922 57 C HN 1.064 nan 8.230 nan 0.000 0.472 58 S N 2.233 117.838 115.700 -0.159 0.000 2.664 58 S HA 0.810 4.658 4.470 -1.037 0.000 0.304 58 S C -0.646 173.767 174.600 -0.311 0.000 1.099 58 S CA -0.395 57.686 58.200 -0.199 0.000 1.003 58 S CB 1.534 64.692 63.200 -0.071 0.000 1.092 58 S HN 0.818 nan 8.310 nan 0.000 0.525 59 T N 1.969 116.162 114.554 -0.602 0.000 2.794 59 T HA 0.532 4.260 4.350 -1.037 0.000 0.280 59 T C -0.980 173.023 174.700 -1.162 0.000 0.987 59 T CA -0.323 61.393 62.100 -0.640 0.000 0.993 59 T CB 0.264 68.849 68.868 -0.472 0.000 0.939 59 T HN 0.750 nan 8.240 nan 0.000 0.449 60 W N 0.885 122.068 121.300 -0.195 0.000 3.810 60 W HA 0.653 4.702 4.660 -1.019 0.000 0.395 60 W C 0.995 177.424 176.519 -0.150 0.000 1.216 60 W CA -0.095 57.143 57.345 -0.177 0.000 0.895 60 W CB -0.093 29.303 29.460 -0.107 0.000 2.031 60 W HN 1.108 nan 8.180 nan 0.000 0.639 61 G N 0.905 109.809 108.800 0.173 0.000 2.806 61 G HA2 -0.125 3.213 3.960 -1.037 0.000 0.236 61 G HA3 -0.125 3.213 3.960 -1.037 0.000 0.236 61 G C -0.467 174.502 174.900 0.116 0.000 1.387 61 G CA 0.658 45.821 45.100 0.106 0.000 0.884 61 G HN 0.620 nan 8.290 nan 0.000 0.560 62 D N -2.690 117.823 120.400 0.189 0.000 2.519 62 D HA 0.068 4.086 4.640 -1.037 0.000 0.114 62 D C 1.526 177.991 176.300 0.275 0.000 1.463 62 D CA 0.657 54.825 54.000 0.280 0.000 1.454 62 D CB -0.562 40.366 40.800 0.213 0.000 2.156 62 D HN 0.221 nan 8.370 nan 0.000 0.210 63 D N 0.161 120.685 120.400 0.207 0.000 2.219 63 D HA 0.051 4.069 4.640 -1.037 0.000 0.205 63 D C 0.475 176.988 176.300 0.354 0.000 0.970 63 D CA 0.988 55.113 54.000 0.208 0.000 0.851 63 D CB 0.214 41.092 40.800 0.130 0.000 0.943 63 D HN 0.226 nan 8.370 nan 0.000 0.488 64 S N -1.216 114.638 115.700 0.257 0.000 2.667 64 S HA 0.504 4.352 4.470 -1.037 0.000 0.292 64 S C -0.252 174.282 174.600 -0.110 0.000 1.126 64 S CA -1.007 57.238 58.200 0.076 0.000 0.881 64 S CB 1.461 64.659 63.200 -0.003 0.000 1.132 64 S HN -0.017 nan 8.310 nan 0.000 0.492 65 I N 1.524 121.820 120.570 -0.458 0.000 2.505 65 I HA 0.212 3.760 4.170 -1.037 0.000 0.287 65 I C 0.317 176.313 176.117 -0.202 0.000 1.104 65 I CA 0.428 61.505 61.300 -0.372 0.000 1.387 65 I CB 0.239 37.954 38.000 -0.476 0.000 1.404 65 I HN 0.643 nan 8.210 nan 0.000 0.528 66 E N 5.894 126.019 120.200 -0.125 0.000 2.222 66 E HA 0.491 4.219 4.350 -1.037 0.000 0.267 66 E C -1.232 175.333 176.600 -0.059 0.000 0.884 66 E CA -0.955 55.405 56.400 -0.067 0.000 0.764 66 E CB 2.364 32.082 29.700 0.030 0.000 1.169 66 E HN 0.262 nan 8.360 nan 0.000 0.413 67 L N 2.187 123.369 121.223 -0.069 0.000 2.360 67 L HA 0.171 3.889 4.340 -1.037 0.000 0.271 67 L C 0.339 177.302 176.870 0.155 0.000 1.057 67 L CA -0.352 54.456 54.840 -0.052 0.000 0.803 67 L CB 1.050 42.999 42.059 -0.184 0.000 1.207 67 L HN 0.492 nan 8.230 nan 0.000 0.445 68 Q N 1.681 121.654 119.800 0.289 0.000 2.339 68 Q HA -0.123 3.595 4.340 -1.037 0.000 0.308 68 Q C 0.277 176.340 176.000 0.105 0.000 1.097 68 Q CA 0.223 56.184 55.803 0.263 0.000 1.007 68 Q CB 0.585 29.511 28.738 0.312 0.000 1.051 68 Q HN 0.536 nan 8.270 nan 0.000 0.381 69 D N 3.293 123.683 120.400 -0.017 0.000 2.218 69 D HA -0.222 3.796 4.640 -1.037 0.000 0.194 69 D C 0.664 176.980 176.300 0.027 0.000 1.007 69 D CA 1.657 55.647 54.000 -0.017 0.000 0.879 69 D CB 0.288 41.033 40.800 -0.091 0.000 0.918 69 D HN 0.611 nan 8.370 nan 0.000 0.449 70 D N -1.065 119.363 120.400 0.047 0.000 2.234 70 D HA -0.084 3.934 4.640 -1.037 0.000 0.205 70 D C 1.773 178.111 176.300 0.064 0.000 0.962 70 D CA 0.151 54.172 54.000 0.036 0.000 0.855 70 D CB -0.273 40.538 40.800 0.018 0.000 0.951 70 D HN 0.235 nan 8.370 nan 0.000 0.500 71 F N 1.430 121.376 119.950 -0.006 0.000 2.456 71 F HA 0.079 3.987 4.527 -1.032 0.000 0.298 71 F C 2.118 177.941 175.800 0.038 0.000 1.104 71 F CA 0.206 58.213 58.000 0.011 0.000 1.435 71 F CB -0.021 38.983 39.000 0.006 0.000 1.078 71 F HN -0.175 nan 8.300 nan 0.000 0.546 72 I N 1.135 121.828 120.570 0.206 0.000 2.118 72 I HA -0.280 3.268 4.170 -1.037 0.000 0.241 72 I C -0.483 175.718 176.117 0.141 0.000 1.070 72 I CA 1.490 62.889 61.300 0.165 0.000 1.327 72 I CB -2.005 36.048 38.000 0.088 0.000 1.034 72 I HN 0.073 nan 8.210 nan 0.000 0.405 73 P HA -0.149 nan 4.420 nan 0.000 0.217 73 P C 1.843 179.132 177.300 -0.019 0.000 1.151 73 P CA 1.035 64.144 63.100 0.016 0.000 0.828 73 P CB -0.060 31.630 31.700 -0.017 0.000 0.788 74 L N -1.092 120.078 121.223 -0.088 0.000 2.083 74 L HA -0.081 3.637 4.340 -1.037 0.000 0.209 74 L C 2.201 179.061 176.870 -0.017 0.000 1.083 74 L CA 1.743 56.477 54.840 -0.177 0.000 0.752 74 L CB -1.546 40.213 42.059 -0.500 0.000 0.899 74 L HN -0.124 nan 8.230 nan 0.000 0.433 75 F N -0.073 119.873 119.950 -0.006 0.000 2.293 75 F HA -0.067 3.842 4.527 -1.030 0.000 0.297 75 F C 1.905 177.729 175.800 0.039 0.000 1.089 75 F CA 1.144 59.209 58.000 0.108 0.000 1.377 75 F CB -0.227 38.908 39.000 0.225 0.000 1.051 75 F HN 0.125 nan 8.300 nan 0.000 0.511 76 D N -0.364 120.132 120.400 0.161 0.000 2.310 76 D HA -0.069 3.949 4.640 -1.037 0.000 0.212 76 D C 1.445 177.703 176.300 -0.069 0.000 0.965 76 D CA 1.016 55.039 54.000 0.038 0.000 0.879 76 D CB 0.031 40.882 40.800 0.085 0.000 0.921 76 D HN 0.183 nan 8.370 nan 0.000 0.510 77 S N -0.575 115.071 115.700 -0.090 0.000 2.855 77 S HA 0.232 4.080 4.470 -1.037 0.000 0.249 77 S C 1.593 176.097 174.600 -0.160 0.000 1.033 77 S CA -0.371 57.760 58.200 -0.115 0.000 1.038 77 S CB 0.572 63.713 63.200 -0.098 0.000 0.960 77 S HN 0.175 nan 8.310 nan 0.000 0.548 78 L N 1.272 122.384 121.223 -0.184 0.000 2.189 78 L HA -0.176 3.542 4.340 -1.037 0.000 0.214 78 L C 1.975 178.736 176.870 -0.183 0.000 1.097 78 L CA 1.437 56.166 54.840 -0.185 0.000 0.764 78 L CB -0.228 41.722 42.059 -0.180 0.000 0.900 78 L HN 0.356 nan 8.230 nan 0.000 0.436 79 E N -0.110 119.994 120.200 -0.160 0.000 2.265 79 E HA -0.202 3.526 4.350 -1.037 0.000 0.196 79 E C 1.287 177.809 176.600 -0.131 0.000 0.996 79 E CA 0.853 57.179 56.400 -0.124 0.000 0.832 79 E CB 0.056 29.695 29.700 -0.102 0.000 0.756 79 E HN 0.494 nan 8.360 nan 0.000 0.491 80 E N -0.560 119.544 120.200 -0.159 0.000 2.419 80 E HA 0.019 3.747 4.350 -1.037 0.000 0.190 80 E C 0.915 177.376 176.600 -0.232 0.000 1.040 80 E CA 0.487 56.792 56.400 -0.158 0.000 0.900 80 E CB 0.488 30.109 29.700 -0.132 0.000 1.054 80 E HN 0.297 nan 8.360 nan 0.000 0.462 81 T N -3.408 110.931 114.554 -0.358 0.000 3.037 81 T HA 0.213 3.941 4.350 -1.037 0.000 0.252 81 T C 1.501 175.918 174.700 -0.472 0.000 1.073 81 T CA 0.368 62.089 62.100 -0.633 0.000 1.091 81 T CB 0.627 68.629 68.868 -1.442 0.000 0.935 81 T HN 0.168 nan 8.240 nan 0.000 0.488 82 G N 0.839 109.501 108.800 -0.229 0.000 2.173 82 G HA2 0.036 3.374 3.960 -1.037 0.000 0.174 82 G HA3 0.036 3.374 3.960 -1.037 0.000 0.174 82 G C 0.774 175.753 174.900 0.133 0.000 1.025 82 G CA -0.061 45.023 45.100 -0.026 0.000 0.706 82 G HN 0.881 nan 8.290 nan 0.000 0.499 83 A N -0.659 122.238 122.820 0.127 0.000 2.067 83 A HA 0.372 4.070 4.320 -1.037 0.000 0.217 83 A C 1.410 179.085 177.584 0.151 0.000 1.156 83 A CA 1.785 53.983 52.037 0.269 0.000 0.683 83 A CB -0.079 19.052 19.000 0.219 0.000 0.808 83 A HN 1.069 nan 8.150 nan 0.000 0.455 84 Q N -0.266 119.585 119.800 0.086 0.000 2.320 84 Q HA 0.287 4.005 4.340 -1.037 0.000 0.311 84 Q C 1.168 177.208 176.000 0.065 0.000 1.083 84 Q CA 1.274 57.112 55.803 0.058 0.000 1.001 84 Q CB -0.308 28.451 28.738 0.035 0.000 1.074 84 Q HN 1.008 nan 8.270 nan 0.000 0.379 85 G N 3.339 112.172 108.800 0.055 0.000 2.196 85 G HA2 -0.382 2.956 3.960 -1.037 0.000 0.268 85 G HA3 -0.382 2.956 3.960 -1.037 0.000 0.268 85 G C 0.104 175.043 174.900 0.065 0.000 0.975 85 G CA 0.577 45.708 45.100 0.052 0.000 0.648 85 G HN 0.633 nan 8.290 nan 0.000 0.538 86 R N 1.284 121.839 120.500 0.091 0.000 2.267 86 R HA 0.484 4.202 4.340 -1.037 0.000 0.319 86 R C 0.575 176.911 176.300 0.059 0.000 1.067 86 R CA -0.357 55.801 56.100 0.098 0.000 0.936 86 R CB 0.204 30.603 30.300 0.164 0.000 1.006 86 R HN 0.319 nan 8.270 nan 0.000 0.452 87 K N 2.540 122.966 120.400 0.043 0.000 2.453 87 K HA 0.103 3.801 4.320 -1.037 0.000 0.280 87 K C -0.651 175.945 176.600 -0.006 0.000 1.045 87 K CA 0.272 56.570 56.287 0.019 0.000 1.059 87 K CB 0.588 33.099 32.500 0.019 0.000 0.901 87 K HN 0.235 nan 8.250 nan 0.000 0.475 88 V N 1.525 121.433 119.914 -0.010 0.000 3.007 88 V HA 0.802 4.300 4.120 -1.037 0.000 0.311 88 V C -1.199 174.899 176.094 0.007 0.000 1.120 88 V CA -0.690 61.597 62.300 -0.021 0.000 0.980 88 V CB 2.127 33.949 31.823 -0.000 0.000 1.033 88 V HN 0.898 nan 8.190 nan 0.000 0.429 89 A N 2.359 125.206 122.820 0.045 0.000 2.594 89 A HA 0.779 4.477 4.320 -1.037 0.000 0.296 89 A C -1.382 176.374 177.584 0.286 0.000 1.061 89 A CA -0.418 51.705 52.037 0.144 0.000 0.689 89 A CB 1.550 20.575 19.000 0.042 0.000 1.280 89 A HN 0.849 nan 8.150 nan 0.000 0.406 90 C N 1.191 120.707 119.300 0.360 0.000 2.498 90 C HA 0.935 4.773 4.460 -1.037 0.000 0.316 90 C C -0.626 174.455 174.990 0.152 0.000 1.209 90 C CA -0.668 58.463 59.018 0.188 0.000 1.518 90 C CB 0.197 27.962 27.740 0.043 0.000 2.147 90 C HN 0.979 nan 8.230 nan 0.000 0.483 91 F N 0.138 120.028 119.950 -0.100 0.000 2.664 91 F HA 0.998 4.902 4.527 -1.039 0.000 0.317 91 F C -0.147 175.500 175.800 -0.254 0.000 1.108 91 F CA -0.644 57.172 58.000 -0.307 0.000 0.957 91 F CB 1.467 40.136 39.000 -0.552 0.000 1.365 91 F HN 0.945 nan 8.300 nan 0.000 0.475 92 G N -0.176 108.568 108.800 -0.092 0.000 2.429 92 G HA2 0.455 3.793 3.960 -1.037 0.000 0.300 92 G HA3 0.455 3.793 3.960 -1.037 0.000 0.300 92 G C -2.317 172.495 174.900 -0.147 0.000 1.598 92 G CA -0.843 44.144 45.100 -0.188 0.000 0.863 92 G HN 0.952 nan 8.290 nan 0.000 0.614 93 C N 0.177 119.406 119.300 -0.119 0.000 2.397 93 C HA 1.088 4.926 4.460 -1.037 0.000 0.343 93 C C 1.081 175.967 174.990 -0.173 0.000 1.188 93 C CA 0.863 59.825 59.018 -0.093 0.000 1.992 93 C CB 0.958 28.681 27.740 -0.028 0.000 2.358 93 C HN 1.524 nan 8.230 nan 0.000 0.518 94 G N 1.287 110.038 108.800 -0.082 0.000 2.500 94 G HA2 0.558 3.896 3.960 -1.037 0.000 0.299 94 G HA3 0.558 3.896 3.960 -1.037 0.000 0.299 94 G C -2.160 172.837 174.900 0.162 0.000 1.242 94 G CA -0.163 44.879 45.100 -0.096 0.000 0.859 94 G HN 0.497 nan 8.290 nan 0.000 0.481 95 E N 0.510 120.845 120.200 0.225 0.000 2.241 95 E HA 0.387 4.115 4.350 -1.037 0.000 0.263 95 E C 0.454 177.165 176.600 0.185 0.000 0.882 95 E CA -0.477 56.042 56.400 0.199 0.000 0.769 95 E CB 1.715 31.541 29.700 0.210 0.000 1.185 95 E HN 0.452 nan 8.360 nan 0.000 0.415 96 S N 0.241 115.792 115.700 -0.248 0.000 2.595 96 S HA -0.117 3.731 4.470 -1.037 0.000 0.235 96 S C 1.418 175.924 174.600 -0.156 0.000 0.974 96 S CA 0.702 58.599 58.200 -0.506 0.000 0.942 96 S CB -0.211 62.518 63.200 -0.785 0.000 0.766 96 S HN 0.405 nan 8.310 nan 0.000 0.536 97 S N -0.709 114.959 115.700 -0.054 0.000 2.501 97 S HA 0.186 4.034 4.470 -1.037 0.000 0.220 97 S C 0.236 174.755 174.600 -0.135 0.000 0.997 97 S CA -0.499 57.632 58.200 -0.115 0.000 0.919 97 S CB -0.571 62.530 63.200 -0.165 0.000 0.778 97 S HN 0.469 nan 8.310 nan 0.000 0.523 98 Y N 2.649 122.933 120.300 -0.027 0.000 2.326 98 Y HA 0.263 4.800 4.550 -0.021 0.000 0.333 98 Y C 1.848 177.722 175.900 -0.044 0.000 1.240 98 Y CA -0.206 57.885 58.100 -0.015 0.000 1.365 98 Y CB 0.533 39.003 38.460 0.017 0.000 1.289 98 Y HN 0.186 nan 8.280 nan 0.000 0.548 99 E N 1.545 121.753 120.200 0.015 0.000 2.070 99 E HA -0.252 3.476 4.350 -1.037 0.000 0.197 99 E C -0.348 176.082 176.600 -0.284 0.000 1.004 99 E CA 1.489 57.748 56.400 -0.236 0.000 0.805 99 E CB -0.142 29.301 29.700 -0.429 0.000 0.744 99 E HN 0.639 nan 8.360 nan 0.000 0.451 100 Y N 0.522 120.895 120.300 0.121 0.000 2.812 100 Y HA 0.185 4.114 4.550 -1.036 0.000 0.354 100 Y C -0.506 175.442 175.900 0.081 0.000 1.276 100 Y CA -1.023 57.119 58.100 0.071 0.000 1.639 100 Y CB -0.427 38.037 38.460 0.005 0.000 1.741 100 Y HN 0.032 nan 8.280 nan 0.000 0.479 101 F N 0.854 120.849 119.950 0.075 0.000 2.590 101 F HA 0.088 3.984 4.527 -1.051 0.000 0.389 101 F C 0.882 176.673 175.800 -0.016 0.000 1.049 101 F CA -0.581 57.430 58.000 0.017 0.000 1.199 101 F CB 0.102 39.105 39.000 0.005 0.000 1.058 101 F HN 0.526 nan 8.300 nan 0.000 0.556 102 C N 5.438 124.265 119.300 -0.788 0.000 3.744 102 C HA -0.226 3.612 4.460 -1.037 0.000 0.288 102 C C 2.189 176.954 174.990 -0.376 0.000 1.423 102 C CA 0.669 59.292 59.018 -0.658 0.000 2.060 102 C CB -2.564 24.669 27.740 -0.845 0.000 1.337 102 C HN 1.206 nan 8.230 nan 0.000 0.640 103 G N 0.464 109.132 108.800 -0.221 0.000 2.547 103 G HA2 -0.133 3.205 3.960 -1.037 0.000 0.221 103 G HA3 -0.133 3.205 3.960 -1.037 0.000 0.221 103 G C 1.634 176.394 174.900 -0.234 0.000 1.140 103 G CA 1.189 46.192 45.100 -0.162 0.000 0.760 103 G HN 1.075 nan 8.290 nan 0.000 0.583 104 A N -0.049 122.597 122.820 -0.290 0.000 1.933 104 A HA 0.099 3.797 4.320 -1.037 0.000 0.218 104 A C 2.621 180.025 177.584 -0.300 0.000 1.175 104 A CA 1.861 53.698 52.037 -0.334 0.000 0.628 104 A CB -0.540 18.235 19.000 -0.375 0.000 0.814 104 A HN 0.327 nan 8.150 nan 0.000 0.444 105 V N 0.963 120.704 119.914 -0.289 0.000 2.332 105 V HA -0.271 3.227 4.120 -1.037 0.000 0.248 105 V C 2.092 178.106 176.094 -0.132 0.000 1.055 105 V CA 2.264 64.426 62.300 -0.230 0.000 1.038 105 V CB -0.858 30.822 31.823 -0.239 0.000 0.651 105 V HN 0.530 nan 8.190 nan 0.000 0.450 106 D N 0.766 121.091 120.400 -0.126 0.000 2.117 106 D HA -0.094 3.924 4.640 -1.037 0.000 0.198 106 D C 2.210 178.496 176.300 -0.024 0.000 0.982 106 D CA 1.655 55.619 54.000 -0.059 0.000 0.828 106 D CB -0.307 40.468 40.800 -0.043 0.000 0.967 106 D HN 0.477 nan 8.370 nan 0.000 0.464 107 A N 0.349 123.133 122.820 -0.059 0.000 2.066 107 A HA -0.044 3.654 4.320 -1.037 0.000 0.218 107 A C 2.279 180.004 177.584 0.234 0.000 1.157 107 A CA 0.589 52.644 52.037 0.029 0.000 0.670 107 A CB -0.461 18.459 19.000 -0.134 0.000 0.804 107 A HN 0.152 nan 8.150 nan 0.000 0.453 108 I N -0.968 119.681 120.570 0.133 0.000 2.339 108 I HA -0.138 3.410 4.170 -1.037 0.000 0.245 108 I C 2.393 178.609 176.117 0.165 0.000 1.096 108 I CA 0.947 62.400 61.300 0.255 0.000 1.408 108 I CB -0.261 37.821 38.000 0.137 0.000 1.092 108 I HN 0.323 nan 8.210 nan 0.000 0.423 109 E N 0.537 120.789 120.200 0.087 0.000 2.085 109 E HA -0.261 3.467 4.350 -1.037 0.000 0.194 109 E C 2.095 178.743 176.600 0.079 0.000 0.994 109 E CA 1.068 57.514 56.400 0.077 0.000 0.801 109 E CB -0.027 29.706 29.700 0.055 0.000 0.743 109 E HN 0.344 nan 8.360 nan 0.000 0.453 110 E N 1.004 121.253 120.200 0.083 0.000 2.031 110 E HA -0.227 3.501 4.350 -1.037 0.000 0.193 110 E C 2.016 178.659 176.600 0.071 0.000 0.994 110 E CA 1.209 57.654 56.400 0.075 0.000 0.800 110 E CB -0.032 29.716 29.700 0.080 0.000 0.752 110 E HN 0.067 nan 8.360 nan 0.000 0.447 111 K N 0.390 120.847 120.400 0.096 0.000 2.057 111 K HA -0.102 3.597 4.320 -1.037 0.000 0.207 111 K C 2.462 179.069 176.600 0.012 0.000 1.049 111 K CA 0.887 57.176 56.287 0.003 0.000 0.931 111 K CB -0.189 32.212 32.500 -0.164 0.000 0.714 111 K HN 0.043 nan 8.250 nan 0.000 0.440 112 L N 0.917 122.177 121.223 0.062 0.000 1.989 112 L HA -0.239 3.479 4.340 -1.037 0.000 0.211 112 L C 2.572 179.475 176.870 0.055 0.000 1.071 112 L CA 1.708 56.593 54.840 0.075 0.000 0.749 112 L CB -0.394 41.729 42.059 0.105 0.000 0.890 112 L HN 0.190 nan 8.230 nan 0.000 0.431 113 K N -0.120 120.310 120.400 0.051 0.000 2.032 113 K HA -0.182 3.516 4.320 -1.037 0.000 0.209 113 K C 1.768 178.386 176.600 0.030 0.000 1.048 113 K CA 1.748 58.060 56.287 0.041 0.000 0.927 113 K CB -0.189 32.335 32.500 0.041 0.000 0.712 113 K HN 0.245 nan 8.250 nan 0.000 0.441 114 N N 0.556 119.270 118.700 0.023 0.000 2.519 114 N HA -0.111 4.007 4.740 -1.037 0.000 0.186 114 N C 0.961 176.473 175.510 0.003 0.000 1.062 114 N CA 0.881 53.937 53.050 0.010 0.000 0.910 114 N CB 0.077 38.565 38.487 0.002 0.000 0.958 114 N HN 0.185 nan 8.380 nan 0.000 0.445 115 L N -1.766 119.462 121.223 0.009 0.000 2.766 115 L HA 0.314 4.032 4.340 -1.037 0.000 0.242 115 L C 0.958 177.841 176.870 0.021 0.000 1.136 115 L CA -0.056 54.786 54.840 0.005 0.000 0.933 115 L CB 0.313 42.371 42.059 -0.001 0.000 1.241 115 L HN 0.138 nan 8.230 nan 0.000 0.522 116 G N 0.527 109.343 108.800 0.027 0.000 2.132 116 G HA2 -0.214 3.124 3.960 -1.037 0.000 0.228 116 G HA3 -0.214 3.124 3.960 -1.037 0.000 0.228 116 G C 0.299 175.226 174.900 0.044 0.000 1.000 116 G CA 0.026 45.145 45.100 0.031 0.000 0.693 116 G HN 0.443 nan 8.290 nan 0.000 0.515 117 A N -0.366 122.488 122.820 0.057 0.000 2.304 117 A HA 0.705 4.403 4.320 -1.037 0.000 0.271 117 A C 0.486 178.100 177.584 0.049 0.000 1.091 117 A CA 0.204 52.281 52.037 0.067 0.000 0.812 117 A CB 0.587 19.641 19.000 0.090 0.000 1.056 117 A HN 0.534 nan 8.150 nan 0.000 0.489 118 E N 1.774 122.001 120.200 0.044 0.000 2.028 118 E HA 0.254 3.982 4.350 -1.037 0.000 0.266 118 E C -0.748 175.867 176.600 0.026 0.000 0.962 118 E CA -0.527 55.891 56.400 0.031 0.000 0.784 118 E CB 0.182 29.897 29.700 0.025 0.000 1.114 118 E HN 0.489 nan 8.360 nan 0.000 0.414 119 I N 6.214 126.803 120.570 0.031 0.000 2.576 119 I HA -0.087 3.461 4.170 -1.037 0.000 0.288 119 I C 1.490 177.615 176.117 0.013 0.000 1.126 119 I CA 0.476 61.796 61.300 0.033 0.000 1.362 119 I CB 0.455 38.483 38.000 0.047 0.000 1.419 119 I HN 0.473 nan 8.210 nan 0.000 0.533 120 V N 3.620 123.528 119.914 -0.011 0.000 3.541 120 V HA 0.147 3.645 4.120 -1.037 0.000 0.267 120 V C 0.513 176.570 176.094 -0.061 0.000 1.213 120 V CA 0.507 62.782 62.300 -0.041 0.000 1.149 120 V CB -0.205 31.577 31.823 -0.068 0.000 0.822 120 V HN 0.799 nan 8.190 nan 0.000 0.462 121 Q N -0.265 119.514 119.800 -0.034 0.000 2.527 121 Q HA 0.346 4.064 4.340 -1.037 0.000 0.280 121 Q C -1.700 174.357 176.000 0.095 0.000 0.977 121 Q CA -0.452 55.334 55.803 -0.027 0.000 0.837 121 Q CB 1.791 30.407 28.738 -0.203 0.000 1.454 121 Q HN 0.462 nan 8.270 nan 0.000 0.387 122 D N 0.982 121.462 120.400 0.133 0.000 2.443 122 D HA 0.376 4.394 4.640 -1.037 0.000 0.239 122 D C 0.414 176.905 176.300 0.318 0.000 1.136 122 D CA 0.982 55.088 54.000 0.178 0.000 0.879 122 D CB 0.653 41.538 40.800 0.141 0.000 1.195 122 D HN 0.615 nan 8.370 nan 0.000 0.443 123 G N 0.734 109.675 108.800 0.236 0.000 2.647 123 G HA2 0.229 3.567 3.960 -1.037 0.000 0.234 123 G HA3 0.229 3.567 3.960 -1.037 0.000 0.234 123 G C -0.599 174.360 174.900 0.098 0.000 1.252 123 G CA -0.498 44.736 45.100 0.224 0.000 0.846 123 G HN 0.385 nan 8.290 nan 0.000 0.589 124 L N 0.690 121.767 121.223 -0.244 0.000 2.265 124 L HA 0.501 4.219 4.340 -1.037 0.000 0.289 124 L C 0.382 177.070 176.870 -0.304 0.000 1.033 124 L CA -0.496 54.020 54.840 -0.539 0.000 0.814 124 L CB 0.873 42.197 42.059 -1.225 0.000 1.203 124 L HN 0.490 nan 8.230 nan 0.000 0.423 125 R N 6.326 126.704 120.500 -0.202 0.000 2.247 125 R HA 0.488 4.206 4.340 -1.037 0.000 0.329 125 R C -0.881 175.389 176.300 -0.049 0.000 1.014 125 R CA -0.730 55.232 56.100 -0.230 0.000 0.907 125 R CB 0.809 30.914 30.300 -0.325 0.000 1.146 125 R HN 0.473 nan 8.270 nan 0.000 0.499 126 I N 2.147 122.686 120.570 -0.052 0.000 2.395 126 I HA 0.104 3.652 4.170 -1.037 0.000 0.289 126 I C 0.265 176.498 176.117 0.193 0.000 1.023 126 I CA -0.611 60.717 61.300 0.047 0.000 1.350 126 I CB 0.968 38.969 38.000 0.001 0.000 1.409 126 I HN 0.472 nan 8.210 nan 0.000 0.507 127 D N 4.688 125.222 120.400 0.225 0.000 2.233 127 D HA 0.557 4.575 4.640 -1.037 0.000 0.240 127 D C 0.535 176.873 176.300 0.063 0.000 1.074 127 D CA 0.582 54.703 54.000 0.203 0.000 0.838 127 D CB 1.496 42.283 40.800 -0.022 0.000 1.124 127 D HN 0.854 nan 8.370 nan 0.000 0.475 128 G N 3.892 112.720 108.800 0.046 0.000 2.601 128 G HA2 -0.245 3.093 3.960 -1.037 0.000 0.252 128 G HA3 -0.245 3.093 3.960 -1.037 0.000 0.252 128 G C -0.222 174.674 174.900 -0.007 0.000 1.294 128 G CA -0.161 44.942 45.100 0.005 0.000 0.912 128 G HN 0.689 nan 8.290 nan 0.000 0.574 129 D N 1.740 122.122 120.400 -0.029 0.000 2.412 129 D HA 0.289 4.307 4.640 -1.037 0.000 0.257 129 D C 0.033 176.292 176.300 -0.067 0.000 1.217 129 D CA -1.078 52.885 54.000 -0.061 0.000 0.897 129 D CB 1.148 41.901 40.800 -0.078 0.000 1.132 129 D HN 0.112 nan 8.370 nan 0.000 0.493 130 P HA -0.088 nan 4.420 nan 0.000 0.219 130 P C 1.011 178.265 177.300 -0.076 0.000 1.150 130 P CA 0.697 63.779 63.100 -0.030 0.000 0.814 130 P CB 0.459 32.206 31.700 0.080 0.000 0.787 131 R N 0.454 120.762 120.500 -0.320 0.000 2.148 131 R HA 0.033 3.751 4.340 -1.037 0.000 0.227 131 R C 2.401 178.649 176.300 -0.085 0.000 1.103 131 R CA 1.394 57.328 56.100 -0.278 0.000 0.983 131 R CB -1.331 28.746 30.300 -0.371 0.000 0.874 131 R HN 0.159 nan 8.270 nan 0.000 0.451 132 A N 0.144 122.920 122.820 -0.073 0.000 2.167 132 A HA 0.210 3.908 4.320 -1.037 0.000 0.214 132 A C 1.569 179.145 177.584 -0.012 0.000 1.151 132 A CA 1.131 53.147 52.037 -0.036 0.000 0.735 132 A CB -0.025 18.952 19.000 -0.039 0.000 0.802 132 A HN 0.280 nan 8.150 nan 0.000 0.467 133 A N -0.845 121.975 122.820 0.001 0.000 2.637 133 A HA 0.378 4.076 4.320 -1.037 0.000 0.293 133 A C 1.486 179.089 177.584 0.032 0.000 1.216 133 A CA 0.154 52.199 52.037 0.013 0.000 0.956 133 A CB -0.411 18.593 19.000 0.006 0.000 1.174 133 A HN 0.438 nan 8.150 nan 0.000 0.525 134 R N 0.320 120.853 120.500 0.055 0.000 2.117 134 R HA -0.191 3.527 4.340 -1.037 0.000 0.243 134 R C 0.891 177.210 176.300 0.032 0.000 1.143 134 R CA 2.141 58.284 56.100 0.073 0.000 0.968 134 R CB -0.092 30.266 30.300 0.096 0.000 0.863 134 R HN 0.430 nan 8.270 nan 0.000 0.444 135 D N 0.465 120.879 120.400 0.024 0.000 2.117 135 D HA -0.142 3.876 4.640 -1.037 0.000 0.197 135 D C 1.417 177.733 176.300 0.026 0.000 0.987 135 D CA 1.280 55.290 54.000 0.017 0.000 0.829 135 D CB -0.365 40.441 40.800 0.011 0.000 0.961 135 D HN 0.252 nan 8.370 nan 0.000 0.460 136 D N 0.226 120.640 120.400 0.024 0.000 2.092 136 D HA -0.113 3.905 4.640 -1.037 0.000 0.193 136 D C 2.286 178.603 176.300 0.028 0.000 0.994 136 D CA 0.539 54.556 54.000 0.029 0.000 0.828 136 D CB -0.375 40.428 40.800 0.005 0.000 0.963 136 D HN 0.260 nan 8.370 nan 0.000 0.450 137 I N 0.334 120.893 120.570 -0.017 0.000 2.127 137 I HA -0.250 3.298 4.170 -1.037 0.000 0.241 137 I C 2.489 178.637 176.117 0.052 0.000 1.075 137 I CA 0.735 62.002 61.300 -0.055 0.000 1.334 137 I CB -0.339 37.596 38.000 -0.108 0.000 1.040 137 I HN -0.105 nan 8.210 nan 0.000 0.405 138 V N 1.033 120.969 119.914 0.037 0.000 2.407 138 V HA -0.219 3.279 4.120 -1.037 0.000 0.248 138 V C 2.509 178.667 176.094 0.107 0.000 1.055 138 V CA 2.204 64.535 62.300 0.051 0.000 1.049 138 V CB -1.320 30.514 31.823 0.018 0.000 0.662 138 V HN 0.609 nan 8.190 nan 0.000 0.455 139 G N -1.723 107.143 108.800 0.111 0.000 2.394 139 G HA2 -0.301 3.037 3.960 -1.037 0.000 0.215 139 G HA3 -0.301 3.037 3.960 -1.037 0.000 0.215 139 G C 1.414 176.449 174.900 0.225 0.000 1.165 139 G CA 0.577 45.752 45.100 0.124 0.000 0.784 139 G HN 0.660 nan 8.290 nan 0.000 0.535 140 W N 1.706 123.007 121.300 0.002 0.000 2.402 140 W HA 0.184 4.226 4.660 -1.030 0.000 0.286 140 W C 2.561 179.066 176.519 -0.023 0.000 1.221 140 W CA 1.503 58.846 57.345 -0.004 0.000 1.257 140 W CB 0.195 29.642 29.460 -0.020 0.000 1.120 140 W HN 0.237 nan 8.180 nan 0.000 0.551 141 A N -0.556 122.462 122.820 0.330 0.000 1.873 141 A HA -0.254 3.444 4.320 -1.037 0.000 0.215 141 A C 1.714 179.252 177.584 -0.076 0.000 1.186 141 A CA 1.985 54.050 52.037 0.047 0.000 0.616 141 A CB -1.479 17.563 19.000 0.069 0.000 0.823 141 A HN 0.568 nan 8.150 nan 0.000 0.442 142 H N 0.110 119.146 119.070 -0.056 0.000 2.319 142 H HA -0.170 3.764 4.556 -1.037 0.000 0.297 142 H C 1.508 176.782 175.328 -0.090 0.000 1.097 142 H CA 2.281 58.294 56.048 -0.058 0.000 1.285 142 H CB -0.073 29.679 29.762 -0.017 0.000 1.368 142 H HN 0.425 nan 8.280 nan 0.000 0.495 143 D N -0.695 119.687 120.400 -0.030 0.000 2.117 143 D HA -0.126 3.892 4.640 -1.037 0.000 0.198 143 D C 2.411 178.552 176.300 -0.265 0.000 0.982 143 D CA 1.148 55.078 54.000 -0.117 0.000 0.828 143 D CB -0.333 40.420 40.800 -0.079 0.000 0.967 143 D HN 0.261 nan 8.370 nan 0.000 0.464 144 V N 0.471 120.124 119.914 -0.435 0.000 2.358 144 V HA -0.200 3.298 4.120 -1.037 0.000 0.246 144 V C 2.456 178.377 176.094 -0.288 0.000 1.047 144 V CA 1.438 63.459 62.300 -0.465 0.000 1.035 144 V CB -0.274 31.114 31.823 -0.725 0.000 0.658 144 V HN 0.093 nan 8.190 nan 0.000 0.452 145 R N -0.002 120.336 120.500 -0.270 0.000 2.082 145 R HA -0.147 3.571 4.340 -1.037 0.000 0.234 145 R C 2.487 178.719 176.300 -0.114 0.000 1.136 145 R CA 1.742 57.745 56.100 -0.162 0.000 0.935 145 R CB -1.076 29.113 30.300 -0.185 0.000 0.842 145 R HN 0.581 nan 8.270 nan 0.000 0.430 146 G N 0.168 108.854 108.800 -0.189 0.000 2.547 146 G HA2 -0.348 2.990 3.960 -1.037 0.000 0.221 146 G HA3 -0.348 2.990 3.960 -1.037 0.000 0.221 146 G C 1.429 176.277 174.900 -0.088 0.000 1.140 146 G CA 1.119 46.133 45.100 -0.143 0.000 0.760 146 G HN 0.489 nan 8.290 nan 0.000 0.583 147 A N 0.214 122.976 122.820 -0.096 0.000 2.067 147 A HA 0.388 4.086 4.320 -1.037 0.000 0.217 147 A C 1.557 179.112 177.584 -0.048 0.000 1.156 147 A CA 0.897 52.892 52.037 -0.070 0.000 0.683 147 A CB -0.323 18.624 19.000 -0.088 0.000 0.808 147 A HN 0.695 nan 8.150 nan 0.000 0.455 148 I N 0.000 120.546 120.570 -0.041 0.000 2.984 148 I HA 0.000 3.548 4.170 -1.037 0.000 0.288 148 I CA 0.000 61.295 61.300 -0.009 0.000 1.566 148 I CB 0.000 38.009 38.000 0.014 0.000 1.214 148 I HN 0.000 nan 8.210 nan 0.000 0.494