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 2a9s_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSLFPGDIEE LARRIITDFT PLGLMVSTAE SCTGGLIAGA LTEIAGSSAV DATA SEQUENCE VDRGFVTYTN DAKRDMLGVG TETLTTFGAV SRQTALQMAH GALYRSRANF DATA SEQUENCE AVAVTGIAGP GGGSAEKPVG LVHLATKARN GNVLHHEMRY GDIGRTEIRL DATA SEQUENCE ATVRTALEML IALNQ 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 0.000 176.303 176.300 0.004 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 2 S N 3.393 119.095 115.700 0.004 0.000 2.596 2 S HA 0.448 4.917 4.470 -0.000 0.000 0.318 2 S C 0.088 174.687 174.600 -0.002 0.000 1.097 2 S CA -0.712 57.503 58.200 0.024 0.000 1.080 2 S CB 1.398 64.620 63.200 0.037 0.000 0.991 2 S HN 0.784 nan 8.310 nan 0.000 0.471 3 L N 6.215 127.427 121.223 -0.018 0.000 2.072 3 L HA 0.433 4.773 4.340 -0.000 0.000 0.205 3 L C -0.188 176.506 176.870 -0.294 0.000 1.079 3 L CA 1.731 56.455 54.840 -0.194 0.000 0.752 3 L CB -0.239 41.631 42.059 -0.316 0.000 0.906 3 L HN 0.639 nan 8.230 nan 0.000 0.436 4 F N 0.751 120.690 119.950 -0.019 0.000 2.378 4 F HA 0.457 4.983 4.527 -0.000 0.000 0.325 4 F C -1.555 174.232 175.800 -0.022 0.000 1.097 4 F CA -2.352 55.635 58.000 -0.022 0.000 1.079 4 F CB -0.300 38.686 39.000 -0.024 0.000 1.240 4 F HN -0.065 nan 8.300 nan 0.000 0.519 5 P HA 0.073 nan 4.420 nan 0.000 0.271 5 P C 0.554 177.900 177.300 0.077 0.000 1.244 5 P CA -0.074 63.075 63.100 0.082 0.000 0.793 5 P CB 0.542 32.275 31.700 0.056 0.000 0.984 6 G N 1.036 109.860 108.800 0.041 0.000 2.443 6 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.219 6 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.219 6 G C 0.989 175.898 174.900 0.015 0.000 1.131 6 G CA 0.762 45.879 45.100 0.028 0.000 0.775 6 G HN 0.603 nan 8.290 nan 0.000 0.547 7 D N 1.216 121.623 120.400 0.012 0.000 2.097 7 D HA -0.108 4.532 4.640 -0.000 0.000 0.197 7 D C 2.409 178.700 176.300 -0.015 0.000 0.984 7 D CA 0.524 54.522 54.000 -0.003 0.000 0.826 7 D CB -0.722 40.075 40.800 -0.004 0.000 0.973 7 D HN 0.385 nan 8.370 nan 0.000 0.460 8 I N 0.992 121.557 120.570 -0.008 0.000 2.163 8 I HA -0.244 3.926 4.170 -0.000 0.000 0.243 8 I C 2.766 178.835 176.117 -0.079 0.000 1.085 8 I CA 1.527 62.794 61.300 -0.054 0.000 1.347 8 I CB -0.306 37.670 38.000 -0.041 0.000 1.044 8 I HN 0.088 nan 8.210 nan 0.000 0.408 9 E N 0.856 121.045 120.200 -0.017 0.000 2.077 9 E HA -0.308 4.042 4.350 -0.000 0.000 0.193 9 E C 2.031 178.608 176.600 -0.037 0.000 0.989 9 E CA 1.525 57.915 56.400 -0.017 0.000 0.800 9 E CB 0.064 29.788 29.700 0.041 0.000 0.746 9 E HN 0.348 nan 8.360 nan 0.000 0.452 10 E N 0.676 120.860 120.200 -0.027 0.000 2.072 10 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 10 E C 2.106 178.677 176.600 -0.049 0.000 0.985 10 E CA 1.021 57.403 56.400 -0.030 0.000 0.801 10 E CB -0.295 29.394 29.700 -0.018 0.000 0.750 10 E HN 0.345 nan 8.360 nan 0.000 0.452 11 L N -0.080 121.106 121.223 -0.061 0.000 2.046 11 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 11 L C 2.540 179.340 176.870 -0.117 0.000 1.077 11 L CA 1.171 55.963 54.840 -0.079 0.000 0.747 11 L CB -0.639 41.373 42.059 -0.078 0.000 0.896 11 L HN 0.230 nan 8.230 nan 0.000 0.432 12 A N 0.043 122.783 122.820 -0.134 0.000 1.883 12 A HA -0.280 4.040 4.320 -0.000 0.000 0.217 12 A C 2.414 179.917 177.584 -0.134 0.000 1.186 12 A CA 2.007 53.948 52.037 -0.160 0.000 0.624 12 A CB -0.631 18.265 19.000 -0.174 0.000 0.822 12 A HN 0.341 nan 8.150 nan 0.000 0.444 13 R N -0.557 119.888 120.500 -0.092 0.000 2.091 13 R HA -0.137 4.203 4.340 -0.000 0.000 0.238 13 R C 2.447 178.705 176.300 -0.070 0.000 1.136 13 R CA 1.683 57.743 56.100 -0.066 0.000 0.959 13 R CB -0.222 30.055 30.300 -0.039 0.000 0.856 13 R HN 0.554 nan 8.270 nan 0.000 0.437 14 R N -0.071 120.385 120.500 -0.074 0.000 2.081 14 R HA -0.101 4.239 4.340 -0.000 0.000 0.235 14 R C 2.333 178.573 176.300 -0.100 0.000 1.131 14 R CA 1.674 57.740 56.100 -0.057 0.000 0.960 14 R CB -0.351 29.924 30.300 -0.042 0.000 0.856 14 R HN 0.280 nan 8.270 nan 0.000 0.436 15 I N 0.638 121.075 120.570 -0.222 0.000 2.142 15 I HA -0.289 3.881 4.170 -0.000 0.000 0.240 15 I C 2.060 177.925 176.117 -0.419 0.000 1.078 15 I CA 1.050 62.036 61.300 -0.523 0.000 1.343 15 I CB -0.234 37.374 38.000 -0.654 0.000 1.046 15 I HN 0.094 nan 8.210 nan 0.000 0.405 16 I N 0.492 120.927 120.570 -0.225 0.000 2.208 16 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 16 I C 2.601 178.719 176.117 0.002 0.000 1.097 16 I CA 1.831 63.078 61.300 -0.089 0.000 1.363 16 I CB -1.909 36.053 38.000 -0.063 0.000 1.051 16 I HN 0.254 nan 8.210 nan 0.000 0.413 17 T N 0.590 115.142 114.554 -0.004 0.000 2.777 17 T HA -0.140 4.209 4.350 -0.000 0.000 0.266 17 T C 1.577 176.330 174.700 0.087 0.000 1.040 17 T CA 1.447 63.567 62.100 0.033 0.000 1.141 17 T CB -0.135 68.742 68.868 0.016 0.000 0.868 17 T HN 0.265 nan 8.240 nan 0.000 0.444 18 D N 0.350 120.831 120.400 0.136 0.000 2.123 18 D HA 0.029 4.669 4.640 -0.000 0.000 0.200 18 D C 1.742 178.267 176.300 0.375 0.000 0.976 18 D CA 0.747 54.898 54.000 0.250 0.000 0.831 18 D CB -0.242 40.755 40.800 0.328 0.000 0.974 18 D HN 0.279 nan 8.370 nan 0.000 0.469 19 F N 1.156 121.133 119.950 0.045 0.000 2.325 19 F HA -0.029 4.497 4.527 -0.000 0.000 0.299 19 F C 2.512 178.321 175.800 0.015 0.000 1.090 19 F CA 0.609 58.638 58.000 0.047 0.000 1.392 19 F CB -1.036 38.000 39.000 0.060 0.000 1.053 19 F HN -0.108 nan 8.300 nan 0.000 0.521 20 T N 1.624 116.298 114.554 0.200 0.000 2.643 20 T HA -0.096 4.254 4.350 -0.000 0.000 0.264 20 T C -0.201 174.537 174.700 0.062 0.000 1.045 20 T CA 1.708 63.869 62.100 0.101 0.000 1.155 20 T CB -1.296 67.614 68.868 0.070 0.000 0.863 20 T HN 0.122 nan 8.240 nan 0.000 0.420 21 P HA 0.069 nan 4.420 nan 0.000 0.225 21 P C 1.165 178.475 177.300 0.015 0.000 1.148 21 P CA 0.846 63.966 63.100 0.033 0.000 0.779 21 P CB -0.232 31.490 31.700 0.036 0.000 0.780 22 L N -1.541 119.690 121.223 0.012 0.000 2.558 22 L HA 0.233 4.573 4.340 -0.000 0.000 0.225 22 L C 1.449 178.278 176.870 -0.067 0.000 1.128 22 L CA 0.636 55.454 54.840 -0.035 0.000 0.868 22 L CB -1.006 41.012 42.059 -0.068 0.000 1.006 22 L HN 0.060 nan 8.230 nan 0.000 0.454 23 G N 1.141 109.917 108.800 -0.041 0.000 2.221 23 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.265 23 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.265 23 G C -0.040 174.797 174.900 -0.104 0.000 1.041 23 G CA -0.009 45.060 45.100 -0.053 0.000 0.807 23 G HN 0.236 nan 8.290 nan 0.000 0.502 24 L N -0.571 120.577 121.223 -0.125 0.000 2.322 24 L HA 0.778 5.118 4.340 -0.000 0.000 0.279 24 L C 0.794 177.628 176.870 -0.061 0.000 1.036 24 L CA -0.794 53.888 54.840 -0.264 0.000 0.807 24 L CB 1.613 43.315 42.059 -0.594 0.000 1.226 24 L HN 0.149 nan 8.230 nan 0.000 0.433 25 M N 2.205 121.742 119.600 -0.104 0.000 2.662 25 M HA 0.622 5.102 4.480 -0.000 0.000 0.310 25 M C -1.115 175.228 176.300 0.072 0.000 1.204 25 M CA -0.885 54.433 55.300 0.030 0.000 0.891 25 M CB 2.843 35.435 32.600 -0.015 0.000 1.732 25 M HN 0.208 nan 8.290 nan 0.000 0.467 26 V N 0.776 120.778 119.914 0.145 0.000 2.823 26 V HA 0.690 4.810 4.120 -0.000 0.000 0.312 26 V C -0.511 175.650 176.094 0.111 0.000 1.072 26 V CA -0.612 61.798 62.300 0.182 0.000 0.937 26 V CB 2.217 34.173 31.823 0.221 0.000 1.013 26 V HN 1.010 nan 8.190 nan 0.000 0.430 27 S N 1.390 117.167 115.700 0.127 0.000 2.568 27 S HA 0.895 5.365 4.470 -0.000 0.000 0.293 27 S C -0.476 174.220 174.600 0.161 0.000 1.089 27 S CA -0.488 57.798 58.200 0.142 0.000 0.945 27 S CB 2.137 65.455 63.200 0.197 0.000 1.077 27 S HN 1.043 nan 8.310 nan 0.000 0.485 28 T N -1.598 113.066 114.554 0.183 0.000 2.908 28 T HA 0.853 5.203 4.350 -0.000 0.000 0.290 28 T C -0.594 174.267 174.700 0.269 0.000 1.034 28 T CA -0.868 61.334 62.100 0.170 0.000 1.010 28 T CB 1.503 70.436 68.868 0.107 0.000 1.068 28 T HN 1.510 nan 8.240 nan 0.000 0.481 29 A N 2.042 124.976 122.820 0.190 0.000 2.375 29 A HA 0.705 5.025 4.320 -0.000 0.000 0.295 29 A C -0.666 176.999 177.584 0.135 0.000 1.066 29 A CA -0.834 51.313 52.037 0.184 0.000 0.722 29 A CB 0.977 20.015 19.000 0.063 0.000 1.206 29 A HN 0.865 nan 8.150 nan 0.000 0.435 30 E N 1.226 121.515 120.200 0.147 0.000 2.224 30 E HA 0.514 4.864 4.350 -0.000 0.000 0.265 30 E C -1.019 175.665 176.600 0.139 0.000 0.878 30 E CA -0.612 55.866 56.400 0.130 0.000 0.759 30 E CB 2.066 31.840 29.700 0.123 0.000 1.164 30 E HN 0.401 nan 8.360 nan 0.000 0.414 31 S N 2.070 117.851 115.700 0.135 0.000 2.235 31 S HA 0.315 4.785 4.470 -0.000 0.000 0.152 31 S C -0.052 174.665 174.600 0.195 0.000 1.649 31 S CA -0.086 58.206 58.200 0.153 0.000 1.277 31 S CB -0.649 62.579 63.200 0.046 0.000 1.299 31 S HN 0.792 nan 8.310 nan 0.000 0.388 32 C N -0.720 118.717 119.300 0.227 0.000 6.031 32 C HA 0.014 4.474 4.460 -0.000 0.000 0.248 32 C C 1.867 176.945 174.990 0.147 0.000 0.908 32 C CA 0.532 59.684 59.018 0.224 0.000 2.264 32 C CB -1.162 26.694 27.740 0.193 0.000 1.481 32 C HN 0.569 nan 8.230 nan 0.000 0.382 33 T N -0.799 113.833 114.554 0.130 0.000 3.065 33 T HA 0.441 4.791 4.350 -0.000 0.000 0.252 33 T C 1.801 176.561 174.700 0.100 0.000 1.099 33 T CA 1.437 63.599 62.100 0.103 0.000 1.063 33 T CB -0.323 68.601 68.868 0.093 0.000 0.948 33 T HN 2.359 nan 8.240 nan 0.000 0.506 34 G N 1.091 109.957 108.800 0.110 0.000 2.233 34 G HA2 0.062 4.021 3.960 -0.000 0.000 0.270 34 G HA3 0.062 4.021 3.960 -0.000 0.000 0.270 34 G C 1.053 176.003 174.900 0.084 0.000 1.011 34 G CA 0.521 45.676 45.100 0.092 0.000 0.762 34 G HN 1.767 nan 8.290 nan 0.000 0.511 35 G N -1.681 107.174 108.800 0.092 0.000 2.201 35 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.212 35 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.212 35 G C 1.193 176.150 174.900 0.096 0.000 0.994 35 G CA 0.639 45.788 45.100 0.082 0.000 0.644 35 G HN 1.096 nan 8.290 nan 0.000 0.508 36 L N 0.479 121.775 121.223 0.123 0.000 2.191 36 L HA 0.083 4.423 4.340 -0.000 0.000 0.212 36 L C 2.826 179.730 176.870 0.057 0.000 1.103 36 L CA 1.320 56.279 54.840 0.198 0.000 0.769 36 L CB -0.417 41.796 42.059 0.257 0.000 0.908 36 L HN 0.418 nan 8.230 nan 0.000 0.438 37 I N -0.212 120.367 120.570 0.014 0.000 2.233 37 I HA -0.212 3.958 4.170 -0.000 0.000 0.243 37 I C 2.827 178.899 176.117 -0.075 0.000 1.093 37 I CA 1.059 62.324 61.300 -0.060 0.000 1.380 37 I CB -0.493 37.501 38.000 -0.011 0.000 1.067 37 I HN 0.151 nan 8.210 nan 0.000 0.413 38 A N 1.166 123.978 122.820 -0.012 0.000 1.940 38 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 38 A C 2.420 179.993 177.584 -0.017 0.000 1.176 38 A CA 1.987 54.017 52.037 -0.012 0.000 0.631 38 A CB -1.454 17.553 19.000 0.012 0.000 0.814 38 A HN 0.479 nan 8.150 nan 0.000 0.446 39 G N -0.554 108.261 108.800 0.026 0.000 2.421 39 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.216 39 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.216 39 G C 1.758 176.669 174.900 0.019 0.000 1.171 39 G CA 1.467 46.633 45.100 0.110 0.000 0.775 39 G HN 0.806 nan 8.290 nan 0.000 0.543 40 A N 0.471 123.081 122.820 -0.349 0.000 1.902 40 A HA 0.121 4.441 4.320 -0.000 0.000 0.217 40 A C 2.445 179.834 177.584 -0.325 0.000 1.181 40 A CA 1.242 52.814 52.037 -0.775 0.000 0.623 40 A CB -0.408 17.893 19.000 -1.164 0.000 0.818 40 A HN 0.349 nan 8.150 nan 0.000 0.443 41 L N -0.108 120.984 121.223 -0.218 0.000 2.083 41 L HA -0.138 4.201 4.340 -0.000 0.000 0.209 41 L C 2.696 179.515 176.870 -0.085 0.000 1.083 41 L CA 1.756 56.510 54.840 -0.144 0.000 0.752 41 L CB -0.592 41.399 42.059 -0.113 0.000 0.899 41 L HN 0.634 nan 8.230 nan 0.000 0.433 42 T N -4.741 109.782 114.554 -0.051 0.000 3.129 42 T HA 0.010 4.360 4.350 -0.000 0.000 0.251 42 T C 1.469 176.174 174.700 0.008 0.000 1.117 42 T CA 0.022 62.113 62.100 -0.015 0.000 1.034 42 T CB -0.027 68.841 68.868 -0.000 0.000 0.968 42 T HN 0.163 nan 8.240 nan 0.000 0.526 43 E N 0.916 121.125 120.200 0.016 0.000 2.268 43 E HA 0.044 4.394 4.350 -0.000 0.000 0.195 43 E C 0.532 177.144 176.600 0.020 0.000 0.995 43 E CA 0.379 56.810 56.400 0.051 0.000 0.836 43 E CB 0.034 29.795 29.700 0.102 0.000 0.763 43 E HN 0.508 nan 8.360 nan 0.000 0.491 44 I N 1.534 122.100 120.570 -0.008 0.000 2.371 44 I HA 0.122 4.291 4.170 -0.000 0.000 0.290 44 I C 0.532 176.645 176.117 -0.007 0.000 1.028 44 I CA -0.944 60.349 61.300 -0.013 0.000 1.345 44 I CB 0.468 38.446 38.000 -0.035 0.000 1.407 44 I HN -0.208 nan 8.210 nan 0.000 0.501 45 A N 4.674 127.493 122.820 -0.001 0.000 2.546 45 A HA 0.447 4.766 4.320 -0.000 0.000 0.243 45 A C 1.271 178.854 177.584 -0.001 0.000 1.063 45 A CA 0.697 52.734 52.037 0.000 0.000 0.757 45 A CB -0.253 18.748 19.000 0.003 0.000 0.991 45 A HN 1.366 nan 8.150 nan 0.000 0.503 46 G N 1.270 110.070 108.800 0.000 0.000 2.194 46 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.236 46 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.236 46 G C 1.290 176.191 174.900 0.001 0.000 0.987 46 G CA 0.954 46.055 45.100 0.002 0.000 0.635 46 G HN 1.983 nan 8.290 nan 0.000 0.520 47 S N 1.079 116.775 115.700 -0.006 0.000 2.442 47 S HA -0.080 4.390 4.470 -0.000 0.000 0.236 47 S C 2.530 177.129 174.600 -0.002 0.000 1.007 47 S CA 1.983 60.177 58.200 -0.011 0.000 0.965 47 S CB -0.581 62.605 63.200 -0.022 0.000 0.773 47 S HN 1.719 nan 8.310 nan 0.000 0.504 48 S N 2.515 118.215 115.700 0.000 0.000 2.419 48 S HA 0.040 4.510 4.470 -0.000 0.000 0.235 48 S C 1.957 176.561 174.600 0.006 0.000 1.019 48 S CA 0.750 58.951 58.200 0.001 0.000 0.982 48 S CB -0.843 62.357 63.200 -0.000 0.000 0.789 48 S HN 0.798 nan 8.310 nan 0.000 0.490 49 A N 0.593 123.420 122.820 0.012 0.000 2.067 49 A HA 0.234 4.554 4.320 -0.000 0.000 0.219 49 A C 2.121 179.723 177.584 0.030 0.000 1.158 49 A CA 1.363 53.411 52.037 0.018 0.000 0.661 49 A CB -0.350 18.663 19.000 0.023 0.000 0.801 49 A HN 0.492 nan 8.150 nan 0.000 0.452 50 V N -1.471 118.465 119.914 0.037 0.000 3.090 50 V HA 0.065 4.185 4.120 -0.000 0.000 0.237 50 V C 0.561 176.690 176.094 0.058 0.000 1.209 50 V CA 0.308 62.651 62.300 0.072 0.000 1.209 50 V CB 0.522 32.397 31.823 0.087 0.000 0.971 50 V HN 0.122 nan 8.190 nan 0.000 0.477 51 V N 2.320 122.249 119.914 0.026 0.000 2.427 51 V HA 0.119 4.239 4.120 -0.000 0.000 0.268 51 V C 0.961 177.059 176.094 0.007 0.000 1.046 51 V CA 0.541 62.851 62.300 0.017 0.000 0.970 51 V CB 0.943 32.764 31.823 -0.003 0.000 1.001 51 V HN 0.487 nan 8.190 nan 0.000 0.476 52 D N 4.159 124.565 120.400 0.011 0.000 2.255 52 D HA 0.103 4.743 4.640 -0.000 0.000 0.224 52 D C 0.921 177.200 176.300 -0.035 0.000 0.997 52 D CA 0.796 54.793 54.000 -0.006 0.000 0.906 52 D CB 0.460 41.263 40.800 0.005 0.000 1.047 52 D HN 0.688 nan 8.370 nan 0.000 0.458 53 R N -1.688 118.784 120.500 -0.046 0.000 2.716 53 R HA 0.671 5.010 4.340 -0.000 0.000 0.271 53 R C -0.961 175.253 176.300 -0.143 0.000 1.028 53 R CA -1.006 55.010 56.100 -0.141 0.000 0.883 53 R CB 1.100 31.249 30.300 -0.253 0.000 1.250 53 R HN 0.117 nan 8.270 nan 0.000 0.465 54 G N 0.824 109.481 108.800 -0.238 0.000 2.620 54 G HA2 0.680 4.640 3.960 -0.000 0.000 0.301 54 G HA3 0.680 4.640 3.960 -0.000 0.000 0.301 54 G C -1.693 173.045 174.900 -0.270 0.000 1.347 54 G CA -0.815 44.212 45.100 -0.122 0.000 0.971 54 G HN 0.297 nan 8.290 nan 0.000 0.488 55 F N 1.144 121.116 119.950 0.036 0.000 2.427 55 F HA 0.448 4.975 4.527 -0.000 0.000 0.348 55 F C 0.062 175.892 175.800 0.050 0.000 1.125 55 F CA -0.933 57.091 58.000 0.040 0.000 0.989 55 F CB 2.572 41.596 39.000 0.040 0.000 1.165 55 F HN 0.163 nan 8.300 nan 0.000 0.442 56 V N 2.516 122.546 119.914 0.193 0.000 2.328 56 V HA 0.364 4.484 4.120 -0.000 0.000 0.278 56 V C 0.046 176.238 176.094 0.163 0.000 1.021 56 V CA -0.553 61.843 62.300 0.159 0.000 0.838 56 V CB 1.216 33.106 31.823 0.112 0.000 0.999 56 V HN 0.840 nan 8.190 nan 0.000 0.447 57 T N 0.666 115.318 114.554 0.163 0.000 3.585 57 T HA 0.214 4.564 4.350 -0.000 0.000 0.252 57 T C 0.450 175.225 174.700 0.125 0.000 1.382 57 T CA -0.358 61.823 62.100 0.135 0.000 1.584 57 T CB -0.171 68.758 68.868 0.102 0.000 0.892 57 T HN 0.461 nan 8.240 nan 0.000 0.671 58 Y N 3.030 123.368 120.300 0.064 0.000 2.242 58 Y HA 0.027 4.577 4.550 -0.000 0.000 0.291 58 Y C 1.476 177.406 175.900 0.050 0.000 1.137 58 Y CA 1.581 59.715 58.100 0.056 0.000 1.181 58 Y CB -0.288 38.202 38.460 0.051 0.000 0.989 58 Y HN 0.598 nan 8.280 nan 0.000 0.527 59 T N -0.771 113.873 114.554 0.150 0.000 2.918 59 T HA 0.026 4.375 4.350 -0.000 0.000 0.302 59 T C 0.847 175.539 174.700 -0.013 0.000 1.045 59 T CA -0.316 61.826 62.100 0.071 0.000 1.114 59 T CB 0.849 69.783 68.868 0.110 0.000 0.965 59 T HN 0.279 nan 8.240 nan 0.000 0.540 60 N N 1.274 119.952 118.700 -0.036 0.000 2.331 60 N HA -0.070 4.670 4.740 -0.000 0.000 0.180 60 N C 1.457 176.965 175.510 -0.003 0.000 1.019 60 N CA 1.098 54.128 53.050 -0.034 0.000 0.881 60 N CB -0.537 37.927 38.487 -0.038 0.000 0.972 60 N HN 0.890 nan 8.380 nan 0.000 0.435 61 D N 0.425 120.833 120.400 0.015 0.000 2.117 61 D HA -0.045 4.595 4.640 -0.000 0.000 0.197 61 D C 1.741 178.060 176.300 0.032 0.000 0.987 61 D CA 1.289 55.303 54.000 0.024 0.000 0.829 61 D CB -0.002 40.817 40.800 0.032 0.000 0.961 61 D HN 0.226 nan 8.370 nan 0.000 0.460 62 A N 0.234 123.080 122.820 0.043 0.000 1.930 62 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 62 A C 2.094 179.706 177.584 0.047 0.000 1.175 62 A CA 1.288 53.361 52.037 0.060 0.000 0.627 62 A CB -0.393 18.657 19.000 0.085 0.000 0.815 62 A HN 0.179 nan 8.150 nan 0.000 0.443 63 K N -0.666 119.748 120.400 0.023 0.000 2.032 63 K HA -0.172 4.148 4.320 -0.000 0.000 0.209 63 K C 2.399 178.998 176.600 -0.001 0.000 1.048 63 K CA 1.619 57.908 56.287 0.003 0.000 0.927 63 K CB -0.192 32.300 32.500 -0.014 0.000 0.712 63 K HN 0.471 nan 8.250 nan 0.000 0.441 64 R N 1.121 121.624 120.500 0.005 0.000 2.062 64 R HA -0.175 4.165 4.340 -0.000 0.000 0.231 64 R C 2.027 178.335 176.300 0.014 0.000 1.136 64 R CA 2.106 58.210 56.100 0.007 0.000 0.948 64 R CB -0.252 30.052 30.300 0.007 0.000 0.845 64 R HN 0.110 nan 8.270 nan 0.000 0.430 65 D N -0.008 120.408 120.400 0.026 0.000 2.097 65 D HA -0.160 4.479 4.640 -0.000 0.000 0.195 65 D C 1.875 178.204 176.300 0.049 0.000 0.989 65 D CA 1.682 55.705 54.000 0.038 0.000 0.827 65 D CB 0.060 40.887 40.800 0.046 0.000 0.966 65 D HN 0.282 nan 8.370 nan 0.000 0.456 66 M N -1.069 118.566 119.600 0.059 0.000 2.394 66 M HA 0.137 4.617 4.480 -0.000 0.000 0.266 66 M C 1.501 177.783 176.300 -0.030 0.000 1.098 66 M CA 0.601 55.959 55.300 0.096 0.000 1.149 66 M CB 0.549 33.268 32.600 0.198 0.000 1.369 66 M HN 0.002 nan 8.290 nan 0.000 0.450 67 L N -1.582 119.591 121.223 -0.083 0.000 2.817 67 L HA 0.393 4.733 4.340 -0.000 0.000 0.248 67 L C 1.136 177.968 176.870 -0.064 0.000 1.133 67 L CA 0.088 54.823 54.840 -0.175 0.000 0.935 67 L CB 0.489 42.424 42.059 -0.208 0.000 1.266 67 L HN 0.490 nan 8.230 nan 0.000 0.535 68 G N 0.983 109.771 108.800 -0.020 0.000 2.143 68 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.248 68 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.248 68 G C 0.323 175.228 174.900 0.008 0.000 0.991 68 G CA 0.146 45.251 45.100 0.008 0.000 0.689 68 G HN 0.088 nan 8.290 nan 0.000 0.522 69 V N 1.012 120.924 119.914 -0.003 0.000 2.617 69 V HA 0.410 4.530 4.120 -0.000 0.000 0.304 69 V C 1.675 177.770 176.094 0.001 0.000 1.040 69 V CA 0.597 62.896 62.300 -0.003 0.000 1.149 69 V CB 0.816 32.634 31.823 -0.008 0.000 0.914 69 V HN 0.835 nan 8.190 nan 0.000 0.487 70 G N 3.498 112.300 108.800 0.003 0.000 2.398 70 G HA2 0.232 4.192 3.960 -0.000 0.000 0.246 70 G HA3 0.232 4.192 3.960 -0.000 0.000 0.246 70 G C 1.002 175.905 174.900 0.005 0.000 1.289 70 G CA 0.133 45.235 45.100 0.004 0.000 0.869 70 G HN 0.801 nan 8.290 nan 0.000 0.543 71 T N 1.095 115.648 114.554 -0.001 0.000 2.720 71 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 71 T C 2.022 176.713 174.700 -0.015 0.000 1.037 71 T CA 1.814 63.909 62.100 -0.007 0.000 1.144 71 T CB -0.107 68.755 68.868 -0.009 0.000 0.864 71 T HN 0.738 nan 8.240 nan 0.000 0.444 72 E N 0.057 120.247 120.200 -0.017 0.000 2.208 72 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 72 E C 2.091 178.671 176.600 -0.033 0.000 0.988 72 E CA 1.023 57.401 56.400 -0.038 0.000 0.828 72 E CB -0.007 29.670 29.700 -0.038 0.000 0.763 72 E HN 0.383 nan 8.360 nan 0.000 0.478 73 T N 1.339 115.914 114.554 0.035 0.000 2.684 73 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 73 T C 1.842 176.605 174.700 0.105 0.000 1.036 73 T CA 1.243 63.430 62.100 0.144 0.000 1.148 73 T CB -0.188 68.753 68.868 0.121 0.000 0.863 73 T HN 0.156 nan 8.240 nan 0.000 0.436 74 L N 1.065 122.310 121.223 0.036 0.000 2.046 74 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 74 L C 3.037 179.896 176.870 -0.018 0.000 1.077 74 L CA 1.651 56.498 54.840 0.013 0.000 0.747 74 L CB -1.018 41.039 42.059 -0.004 0.000 0.896 74 L HN 0.448 nan 8.230 nan 0.000 0.432 75 T N -5.424 109.102 114.554 -0.048 0.000 2.985 75 T HA -0.083 4.267 4.350 -0.000 0.000 0.266 75 T C 1.701 176.321 174.700 -0.133 0.000 1.076 75 T CA 1.394 63.450 62.100 -0.072 0.000 1.135 75 T CB -0.317 68.512 68.868 -0.066 0.000 0.890 75 T HN 0.185 nan 8.240 nan 0.000 0.480 76 T N 0.764 115.178 114.554 -0.233 0.000 2.939 76 T HA 0.270 4.620 4.350 -0.000 0.000 0.254 76 T C 0.934 175.307 174.700 -0.545 0.000 1.041 76 T CA 0.568 62.380 62.100 -0.481 0.000 1.142 76 T CB -0.185 68.210 68.868 -0.788 0.000 0.874 76 T HN 0.410 nan 8.240 nan 0.000 0.452 77 F N 0.892 120.815 119.950 -0.044 0.000 2.717 77 F HA 0.506 5.032 4.527 -0.000 0.000 0.297 77 F C 1.525 177.294 175.800 -0.050 0.000 1.113 77 F CA -0.114 57.854 58.000 -0.053 0.000 1.319 77 F CB -0.027 38.926 39.000 -0.079 0.000 1.097 77 F HN 0.307 nan 8.300 nan 0.000 0.595 78 G N 0.536 109.392 108.800 0.094 0.000 2.730 78 G HA2 0.064 4.024 3.960 -0.000 0.000 0.686 78 G HA3 0.064 4.024 3.960 -0.000 0.000 0.686 78 G C 0.794 175.714 174.900 0.033 0.000 1.343 78 G CA -0.489 44.638 45.100 0.044 0.000 0.826 78 G HN 0.464 nan 8.290 nan 0.000 0.582 79 A N -0.583 122.235 122.820 -0.003 0.000 1.940 79 A HA 0.236 4.556 4.320 -0.000 0.000 0.219 79 A C 1.673 179.253 177.584 -0.007 0.000 1.176 79 A CA 2.473 54.492 52.037 -0.031 0.000 0.631 79 A CB -0.141 18.801 19.000 -0.098 0.000 0.814 79 A HN 1.768 nan 8.150 nan 0.000 0.446 80 V N 1.771 121.701 119.914 0.026 0.000 2.247 80 V HA 0.457 4.577 4.120 -0.000 0.000 0.262 80 V C -0.101 176.032 176.094 0.066 0.000 1.096 80 V CA 0.407 62.760 62.300 0.088 0.000 0.895 80 V CB -0.405 31.493 31.823 0.125 0.000 1.141 80 V HN 0.622 nan 8.190 nan 0.000 0.478 81 S N 3.165 118.786 115.700 -0.131 0.000 2.570 81 S HA 0.513 4.983 4.470 -0.000 0.000 0.270 81 S C 0.534 174.614 174.600 -0.867 0.000 1.149 81 S CA -0.875 57.026 58.200 -0.498 0.000 0.837 81 S CB 2.092 65.177 63.200 -0.191 0.000 1.124 81 S HN 0.408 nan 8.310 nan 0.000 0.465 82 R N 0.456 120.289 120.500 -1.111 0.000 2.096 82 R HA -0.190 4.150 4.340 -0.000 0.000 0.240 82 R C 1.839 177.862 176.300 -0.462 0.000 1.139 82 R CA 2.368 58.055 56.100 -0.688 0.000 0.952 82 R CB -0.578 29.312 30.300 -0.684 0.000 0.854 82 R HN 0.793 nan 8.270 nan 0.000 0.436 83 Q N -0.617 118.901 119.800 -0.471 0.000 2.050 83 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 83 Q C 2.135 178.023 176.000 -0.188 0.000 0.980 83 Q CA 2.510 58.093 55.803 -0.366 0.000 0.840 83 Q CB -0.366 28.049 28.738 -0.539 0.000 0.898 83 Q HN 0.319 nan 8.270 nan 0.000 0.424 84 T N 0.616 115.087 114.554 -0.139 0.000 2.684 84 T HA -0.196 4.154 4.350 -0.000 0.000 0.267 84 T C 1.865 176.536 174.700 -0.048 0.000 1.036 84 T CA 1.343 63.406 62.100 -0.063 0.000 1.148 84 T CB -0.528 68.320 68.868 -0.035 0.000 0.863 84 T HN 0.436 nan 8.240 nan 0.000 0.436 85 A N 1.192 123.982 122.820 -0.049 0.000 1.908 85 A HA -0.021 4.299 4.320 -0.000 0.000 0.218 85 A C 2.320 179.914 177.584 0.018 0.000 1.181 85 A CA 1.285 53.339 52.037 0.028 0.000 0.627 85 A CB -0.891 18.189 19.000 0.133 0.000 0.818 85 A HN 0.481 nan 8.150 nan 0.000 0.445 86 L N -0.949 120.252 121.223 -0.036 0.000 2.012 86 L HA -0.278 4.062 4.340 -0.000 0.000 0.210 86 L C 2.934 179.811 176.870 0.011 0.000 1.073 86 L CA 1.806 56.631 54.840 -0.026 0.000 0.748 86 L CB -0.640 41.360 42.059 -0.097 0.000 0.891 86 L HN 0.486 nan 8.230 nan 0.000 0.431 87 Q N -0.728 119.062 119.800 -0.017 0.000 2.119 87 Q HA -0.190 4.150 4.340 -0.000 0.000 0.201 87 Q C 2.328 178.352 176.000 0.041 0.000 0.972 87 Q CA 1.393 57.203 55.803 0.012 0.000 0.847 87 Q CB -0.135 28.592 28.738 -0.018 0.000 0.903 87 Q HN 0.519 nan 8.270 nan 0.000 0.433 88 M N 0.082 119.688 119.600 0.009 0.000 2.080 88 M HA -0.213 4.267 4.480 -0.000 0.000 0.260 88 M C 2.372 178.663 176.300 -0.014 0.000 1.068 88 M CA 1.681 56.971 55.300 -0.015 0.000 1.109 88 M CB -0.363 32.235 32.600 -0.004 0.000 1.342 88 M HN 0.258 nan 8.290 nan 0.000 0.405 89 A N -0.933 121.905 122.820 0.030 0.000 1.930 89 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 89 A C 2.028 179.640 177.584 0.045 0.000 1.175 89 A CA 1.633 53.691 52.037 0.035 0.000 0.627 89 A CB -1.184 17.849 19.000 0.055 0.000 0.815 89 A HN 0.585 nan 8.150 nan 0.000 0.443 90 H N -0.204 118.873 119.070 0.012 0.000 2.353 90 H HA -0.120 4.436 4.556 -0.000 0.000 0.300 90 H C 2.263 177.646 175.328 0.092 0.000 1.090 90 H CA 1.873 57.975 56.048 0.090 0.000 1.327 90 H CB -0.353 29.471 29.762 0.103 0.000 1.383 90 H HN 0.416 nan 8.280 nan 0.000 0.508 91 G N 0.126 108.963 108.800 0.061 0.000 2.404 91 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.215 91 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.215 91 G C 1.970 176.726 174.900 -0.239 0.000 1.174 91 G CA 1.081 46.140 45.100 -0.069 0.000 0.780 91 G HN 0.546 nan 8.290 nan 0.000 0.537 92 A N 0.232 122.868 122.820 -0.307 0.000 1.940 92 A HA 0.048 4.368 4.320 -0.000 0.000 0.219 92 A C 2.339 179.866 177.584 -0.096 0.000 1.176 92 A CA 1.717 53.556 52.037 -0.329 0.000 0.631 92 A CB -0.366 18.552 19.000 -0.137 0.000 0.814 92 A HN 0.427 nan 8.150 nan 0.000 0.446 93 L N -1.887 119.236 121.223 -0.167 0.000 2.023 93 L HA -0.041 4.299 4.340 -0.000 0.000 0.205 93 L C 2.163 178.819 176.870 -0.357 0.000 1.073 93 L CA 1.909 56.575 54.840 -0.291 0.000 0.745 93 L CB -0.752 41.014 42.059 -0.487 0.000 0.900 93 L HN 0.426 nan 8.230 nan 0.000 0.435 94 Y N -0.322 119.878 120.300 -0.166 0.000 2.519 94 Y HA 0.101 4.651 4.550 -0.000 0.000 0.287 94 Y C 1.781 177.645 175.900 -0.059 0.000 1.128 94 Y CA 0.496 58.508 58.100 -0.146 0.000 1.282 94 Y CB -0.158 38.142 38.460 -0.268 0.000 1.027 94 Y HN 0.125 nan 8.280 nan 0.000 0.551 95 R N 0.283 120.826 120.500 0.072 0.000 2.568 95 R HA 0.200 4.540 4.340 -0.000 0.000 0.288 95 R C 0.056 176.490 176.300 0.223 0.000 1.077 95 R CA 0.202 56.381 56.100 0.131 0.000 1.102 95 R CB 0.066 30.427 30.300 0.101 0.000 1.278 95 R HN 0.169 nan 8.270 nan 0.000 0.560 96 S N -1.574 114.209 115.700 0.138 0.000 2.671 96 S HA 0.412 4.882 4.470 -0.000 0.000 0.277 96 S C 0.048 174.673 174.600 0.042 0.000 1.165 96 S CA -1.080 57.196 58.200 0.127 0.000 0.822 96 S CB 2.014 65.313 63.200 0.165 0.000 1.150 96 S HN -0.001 nan 8.310 nan 0.000 0.479 97 R N 0.406 120.918 120.500 0.021 0.000 2.356 97 R HA 0.539 4.878 4.340 -0.000 0.000 0.234 97 R C 0.697 176.971 176.300 -0.043 0.000 0.929 97 R CA 0.478 56.572 56.100 -0.011 0.000 1.084 97 R CB -0.445 29.849 30.300 -0.009 0.000 1.105 97 R HN 0.778 nan 8.270 nan 0.000 0.515 98 A N -0.010 122.785 122.820 -0.042 0.000 2.332 98 A HA 0.187 4.507 4.320 -0.000 0.000 0.258 98 A C 0.303 177.789 177.584 -0.164 0.000 1.087 98 A CA -0.407 51.587 52.037 -0.072 0.000 0.802 98 A CB 0.405 19.399 19.000 -0.010 0.000 1.042 98 A HN 0.357 nan 8.150 nan 0.000 0.489 99 N N -0.783 117.750 118.700 -0.278 0.000 2.395 99 N HA 0.168 4.908 4.740 -0.000 0.000 0.175 99 N C -0.791 174.455 175.510 -0.440 0.000 1.029 99 N CA 0.907 53.671 53.050 -0.476 0.000 0.897 99 N CB 0.069 38.071 38.487 -0.809 0.000 0.991 99 N HN 0.537 nan 8.380 nan 0.000 0.441 100 F N -0.105 119.819 119.950 -0.044 0.000 2.563 100 F HA 0.771 5.298 4.527 -0.000 0.000 0.316 100 F C -0.331 175.474 175.800 0.009 0.000 1.076 100 F CA -2.203 55.790 58.000 -0.013 0.000 0.921 100 F CB 1.397 40.439 39.000 0.070 0.000 1.209 100 F HN -0.244 nan 8.300 nan 0.000 0.462 101 A N 1.446 124.381 122.820 0.192 0.000 2.414 101 A HA 0.825 5.145 4.320 -0.000 0.000 0.306 101 A C -1.746 175.900 177.584 0.103 0.000 1.054 101 A CA -0.908 51.200 52.037 0.117 0.000 0.724 101 A CB 1.940 20.963 19.000 0.039 0.000 1.267 101 A HN 0.734 nan 8.150 nan 0.000 0.418 102 V N 1.186 121.159 119.914 0.097 0.000 2.604 102 V HA 0.858 4.978 4.120 -0.000 0.000 0.305 102 V C -0.164 175.975 176.094 0.075 0.000 1.043 102 V CA 0.113 62.456 62.300 0.072 0.000 0.888 102 V CB 1.569 33.429 31.823 0.062 0.000 0.995 102 V HN 1.792 nan 8.190 nan 0.000 0.429 103 A N 5.717 128.578 122.820 0.068 0.000 2.386 103 A HA 0.932 5.252 4.320 -0.000 0.000 0.311 103 A C -0.838 176.797 177.584 0.086 0.000 1.068 103 A CA -0.171 51.909 52.037 0.073 0.000 0.743 103 A CB 1.954 20.986 19.000 0.055 0.000 1.258 103 A HN 1.966 nan 8.150 nan 0.000 0.429 104 V N -0.885 119.086 119.914 0.094 0.000 2.841 104 V HA 0.947 5.067 4.120 -0.000 0.000 0.310 104 V C -0.566 175.596 176.094 0.113 0.000 1.090 104 V CA -0.169 62.198 62.300 0.112 0.000 0.930 104 V CB 1.506 33.397 31.823 0.114 0.000 1.014 104 V HN 1.280 nan 8.190 nan 0.000 0.425 105 T N 2.346 116.979 114.554 0.132 0.000 3.011 105 T HA 0.866 5.216 4.350 -0.000 0.000 0.303 105 T C -0.209 174.578 174.700 0.146 0.000 0.997 105 T CA 0.539 62.708 62.100 0.115 0.000 1.007 105 T CB 0.741 69.654 68.868 0.076 0.000 1.017 105 T HN 1.958 nan 8.240 nan 0.000 0.443 106 G N 2.962 111.845 108.800 0.137 0.000 2.606 106 G HA2 0.608 4.568 3.960 -0.000 0.000 0.300 106 G HA3 0.608 4.568 3.960 -0.000 0.000 0.300 106 G C -1.695 173.298 174.900 0.155 0.000 1.360 106 G CA -0.748 44.442 45.100 0.150 0.000 0.783 106 G HN 0.808 nan 8.290 nan 0.000 0.484 107 I N 1.580 122.239 120.570 0.148 0.000 2.405 107 I HA 0.407 4.577 4.170 -0.000 0.000 0.280 107 I C 1.169 177.365 176.117 0.133 0.000 1.027 107 I CA -0.710 60.677 61.300 0.146 0.000 1.161 107 I CB 1.738 39.808 38.000 0.118 0.000 1.300 107 I HN 0.609 nan 8.210 nan 0.000 0.463 108 A N 4.616 127.514 122.820 0.130 0.000 2.119 108 A HA 0.435 4.754 4.320 -0.000 0.000 0.216 108 A C 1.395 179.020 177.584 0.067 0.000 1.152 108 A CA 0.767 52.859 52.037 0.091 0.000 0.708 108 A CB -0.498 18.545 19.000 0.072 0.000 0.805 108 A HN 1.002 nan 8.150 nan 0.000 0.460 109 G N -0.610 108.233 108.800 0.071 0.000 2.752 109 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.234 109 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.234 109 G C -1.049 173.868 174.900 0.028 0.000 1.367 109 G CA -0.063 45.068 45.100 0.050 0.000 0.879 109 G HN 0.251 nan 8.290 nan 0.000 0.563 110 P HA 0.128 nan 4.420 nan 0.000 0.223 110 P C 1.252 178.570 177.300 0.031 0.000 1.151 110 P CA 1.853 64.967 63.100 0.024 0.000 0.787 110 P CB -0.120 31.589 31.700 0.015 0.000 0.788 111 G N -1.250 107.570 108.800 0.032 0.000 2.477 111 G HA2 0.435 4.394 3.960 -0.000 0.000 0.304 111 G HA3 0.435 4.394 3.960 -0.000 0.000 0.304 111 G C 0.734 175.669 174.900 0.059 0.000 1.175 111 G CA 0.008 45.132 45.100 0.039 0.000 0.907 111 G HN 0.278 nan 8.290 nan 0.000 0.509 112 G N -1.290 107.546 108.800 0.060 0.000 2.176 112 G HA2 0.097 4.057 3.960 -0.000 0.000 0.232 112 G HA3 0.097 4.057 3.960 -0.000 0.000 0.232 112 G C 0.727 175.667 174.900 0.067 0.000 0.986 112 G CA 0.463 45.607 45.100 0.074 0.000 0.643 112 G HN 1.535 nan 8.290 nan 0.000 0.522 113 G N -0.038 108.796 108.800 0.057 0.000 2.476 113 G HA2 0.756 4.716 3.960 -0.000 0.000 0.269 113 G HA3 0.756 4.716 3.960 -0.000 0.000 0.269 113 G C 0.216 175.142 174.900 0.043 0.000 1.195 113 G CA 0.984 46.115 45.100 0.052 0.000 0.843 113 G HN 1.705 nan 8.290 nan 0.000 0.545 114 S N -0.761 114.964 115.700 0.041 0.000 2.671 114 S HA 0.660 5.130 4.470 -0.000 0.000 0.277 114 S C 1.177 175.796 174.600 0.032 0.000 1.165 114 S CA 0.175 58.396 58.200 0.035 0.000 0.822 114 S CB 1.268 64.489 63.200 0.035 0.000 1.150 114 S HN 1.440 nan 8.310 nan 0.000 0.479 115 A N 0.984 123.820 122.820 0.027 0.000 1.892 115 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 115 A C 1.893 179.494 177.584 0.028 0.000 1.188 115 A CA 2.063 54.115 52.037 0.025 0.000 0.631 115 A CB -1.266 17.747 19.000 0.021 0.000 0.822 115 A HN 0.904 nan 8.150 nan 0.000 0.447 116 E N -0.670 119.549 120.200 0.033 0.000 2.107 116 E HA -0.043 4.307 4.350 -0.000 0.000 0.191 116 E C 0.086 176.716 176.600 0.049 0.000 0.982 116 E CA 0.749 57.173 56.400 0.039 0.000 0.809 116 E CB 0.024 29.748 29.700 0.041 0.000 0.756 116 E HN 0.422 nan 8.360 nan 0.000 0.459 117 K N 1.635 122.065 120.400 0.051 0.000 2.592 117 K HA 0.273 4.592 4.320 -0.000 0.000 0.212 117 K C -2.656 173.976 176.600 0.054 0.000 1.013 117 K CA -1.616 54.707 56.287 0.061 0.000 1.034 117 K CB 1.899 34.443 32.500 0.073 0.000 1.292 117 K HN 0.007 nan 8.250 nan 0.000 0.521 118 P HA 0.093 nan 4.420 nan 0.000 0.276 118 P C 0.336 177.667 177.300 0.053 0.000 1.244 118 P CA -0.506 62.619 63.100 0.042 0.000 0.801 118 P CB 0.860 32.578 31.700 0.030 0.000 1.006 119 V N 1.319 121.266 119.914 0.056 0.000 2.752 119 V HA 0.156 4.275 4.120 -0.000 0.000 0.306 119 V C 1.900 178.040 176.094 0.077 0.000 1.099 119 V CA 2.197 64.537 62.300 0.068 0.000 1.240 119 V CB -0.758 31.100 31.823 0.059 0.000 0.887 119 V HN 1.104 nan 8.190 nan 0.000 0.499 120 G N 3.403 112.267 108.800 0.107 0.000 2.195 120 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.246 120 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.246 120 G C -0.106 174.860 174.900 0.111 0.000 0.984 120 G CA 0.138 45.332 45.100 0.157 0.000 0.633 120 G HN 0.943 nan 8.290 nan 0.000 0.525 121 L N 1.840 123.095 121.223 0.052 0.000 2.418 121 L HA 0.650 4.990 4.340 -0.000 0.000 0.274 121 L C 0.017 176.896 176.870 0.014 0.000 1.135 121 L CA -0.354 54.475 54.840 -0.018 0.000 0.870 121 L CB 1.321 43.387 42.059 0.011 0.000 1.154 121 L HN 0.220 nan 8.230 nan 0.000 0.462 122 V N 5.192 125.054 119.914 -0.087 0.000 2.686 122 V HA 0.412 4.532 4.120 -0.000 0.000 0.306 122 V C -0.615 175.397 176.094 -0.136 0.000 1.065 122 V CA -0.752 61.551 62.300 0.007 0.000 0.894 122 V CB 1.713 33.636 31.823 0.165 0.000 1.004 122 V HN 0.678 nan 8.190 nan 0.000 0.424 123 H N 4.608 123.713 119.070 0.059 0.000 2.467 123 H HA 0.671 5.227 4.556 -0.000 0.000 0.326 123 H C -1.197 174.173 175.328 0.069 0.000 1.094 123 H CA -0.373 55.720 56.048 0.074 0.000 1.253 123 H CB 2.063 31.921 29.762 0.160 0.000 1.439 123 H HN 0.339 nan 8.280 nan 0.000 0.479 124 L N 2.099 123.384 121.223 0.103 0.000 2.362 124 L HA 0.660 4.999 4.340 -0.000 0.000 0.271 124 L C -0.151 176.767 176.870 0.080 0.000 1.002 124 L CA -0.641 54.250 54.840 0.085 0.000 0.818 124 L CB 1.995 44.087 42.059 0.056 0.000 1.298 124 L HN 0.648 nan 8.230 nan 0.000 0.420 125 A N 0.614 123.489 122.820 0.092 0.000 2.455 125 A HA 0.877 5.197 4.320 -0.000 0.000 0.300 125 A C -0.645 176.962 177.584 0.038 0.000 1.040 125 A CA -0.469 51.613 52.037 0.075 0.000 0.697 125 A CB 1.638 20.708 19.000 0.116 0.000 1.265 125 A HN 0.666 nan 8.150 nan 0.000 0.407 126 T N -0.436 114.121 114.554 0.005 0.000 2.863 126 T HA 0.764 5.114 4.350 -0.000 0.000 0.285 126 T C -0.622 174.084 174.700 0.009 0.000 1.009 126 T CA -0.734 61.369 62.100 0.004 0.000 0.989 126 T CB 1.716 70.561 68.868 -0.037 0.000 1.004 126 T HN 0.753 nan 8.240 nan 0.000 0.455 127 K N 0.946 121.368 120.400 0.036 0.000 2.422 127 K HA 0.746 5.066 4.320 -0.000 0.000 0.251 127 K C -1.329 175.330 176.600 0.098 0.000 0.933 127 K CA -0.881 55.436 56.287 0.050 0.000 0.798 127 K CB 2.129 34.662 32.500 0.056 0.000 1.238 127 K HN 0.931 nan 8.250 nan 0.000 0.428 128 A N 2.645 125.542 122.820 0.129 0.000 2.337 128 A HA 0.428 4.748 4.320 -0.000 0.000 0.331 128 A C 0.418 178.051 177.584 0.082 0.000 1.137 128 A CA -0.656 51.536 52.037 0.259 0.000 0.807 128 A CB 1.351 20.578 19.000 0.378 0.000 1.250 128 A HN 0.990 nan 8.150 nan 0.000 0.468 129 R N 0.400 120.897 120.500 -0.006 0.000 2.159 129 R HA -0.184 4.156 4.340 -0.000 0.000 0.237 129 R C 1.329 177.663 176.300 0.058 0.000 1.131 129 R CA 1.880 57.962 56.100 -0.029 0.000 0.982 129 R CB -0.194 30.055 30.300 -0.085 0.000 0.868 129 R HN 0.921 nan 8.270 nan 0.000 0.453 130 N N -0.940 117.800 118.700 0.067 0.000 2.520 130 N HA -0.045 4.694 4.740 -0.000 0.000 0.185 130 N C 1.081 176.638 175.510 0.078 0.000 1.068 130 N CA 1.326 54.417 53.050 0.069 0.000 0.911 130 N CB 0.223 38.752 38.487 0.070 0.000 0.961 130 N HN 0.243 nan 8.380 nan 0.000 0.446 131 G N -0.974 107.884 108.800 0.097 0.000 2.238 131 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.217 131 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.217 131 G C -0.296 174.650 174.900 0.076 0.000 0.996 131 G CA -0.180 44.979 45.100 0.098 0.000 0.632 131 G HN 0.522 nan 8.290 nan 0.000 0.503 132 N N 0.186 118.923 118.700 0.062 0.000 2.412 132 N HA 0.402 5.142 4.740 -0.000 0.000 0.254 132 N C -0.232 175.293 175.510 0.025 0.000 1.232 132 N CA 0.892 53.960 53.050 0.031 0.000 0.880 132 N CB 0.995 39.487 38.487 0.010 0.000 1.076 132 N HN 0.237 nan 8.380 nan 0.000 0.458 133 V N 3.862 123.781 119.914 0.009 0.000 2.709 133 V HA 0.468 4.588 4.120 -0.000 0.000 0.308 133 V C -0.403 175.673 176.094 -0.029 0.000 1.062 133 V CA -0.731 61.570 62.300 0.003 0.000 0.901 133 V CB 1.658 33.492 31.823 0.019 0.000 1.003 133 V HN 0.447 nan 8.190 nan 0.000 0.425 134 L N 4.560 125.749 121.223 -0.056 0.000 2.386 134 L HA 0.662 5.002 4.340 -0.000 0.000 0.271 134 L C -0.794 175.992 176.870 -0.140 0.000 0.993 134 L CA -0.544 54.217 54.840 -0.131 0.000 0.819 134 L CB 2.038 43.988 42.059 -0.182 0.000 1.294 134 L HN 0.733 nan 8.230 nan 0.000 0.414 135 H N 3.006 121.889 119.070 -0.312 0.000 2.679 135 H HA 0.497 5.052 4.556 -0.000 0.000 0.360 135 H C -1.724 173.387 175.328 -0.361 0.000 1.105 135 H CA -0.564 55.340 56.048 -0.240 0.000 1.196 135 H CB 1.944 31.656 29.762 -0.084 0.000 1.636 135 H HN 0.581 nan 8.280 nan 0.000 0.531 136 H N 2.461 121.077 119.070 -0.756 0.000 2.679 136 H HA 0.139 4.695 4.556 -0.000 0.000 0.360 136 H C -0.680 174.184 175.328 -0.772 0.000 1.105 136 H CA -0.681 54.987 56.048 -0.633 0.000 1.196 136 H CB 2.117 31.703 29.762 -0.292 0.000 1.636 136 H HN 0.701 nan 8.280 nan 0.000 0.531 137 E N 4.078 124.029 120.200 -0.415 0.000 2.115 137 E HA 0.270 4.619 4.350 -0.000 0.000 0.282 137 E C -0.637 175.747 176.600 -0.359 0.000 0.987 137 E CA -0.728 55.413 56.400 -0.432 0.000 0.797 137 E CB 0.504 30.045 29.700 -0.264 0.000 1.086 137 E HN 0.301 nan 8.360 nan 0.000 0.397 138 M N 3.708 123.044 119.600 -0.440 0.000 2.404 138 M HA 0.390 4.870 4.480 -0.000 0.000 0.338 138 M C -0.356 175.613 176.300 -0.553 0.000 1.150 138 M CA -0.472 54.479 55.300 -0.581 0.000 1.016 138 M CB 1.441 33.491 32.600 -0.916 0.000 1.672 138 M HN 0.477 nan 8.290 nan 0.000 0.448 139 R N 2.047 122.263 120.500 -0.474 0.000 2.494 139 R HA 0.264 4.604 4.340 -0.000 0.000 0.284 139 R C -0.304 175.870 176.300 -0.211 0.000 1.525 139 R CA -0.215 55.719 56.100 -0.276 0.000 1.460 139 R CB 0.538 30.746 30.300 -0.154 0.000 1.134 139 R HN 0.572 nan 8.270 nan 0.000 0.592 140 Y N 0.909 121.193 120.300 -0.027 0.000 2.509 140 Y HA 0.040 4.590 4.550 -0.000 0.000 0.293 140 Y C 1.711 177.605 175.900 -0.010 0.000 1.133 140 Y CA 1.018 59.107 58.100 -0.018 0.000 1.283 140 Y CB 0.108 38.561 38.460 -0.010 0.000 1.001 140 Y HN 0.774 nan 8.280 nan 0.000 0.555 141 G N 0.043 108.914 108.800 0.118 0.000 2.710 141 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.668 141 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.668 141 G C -1.021 173.927 174.900 0.080 0.000 1.320 141 G CA -0.452 44.694 45.100 0.076 0.000 0.860 141 G HN 0.125 nan 8.290 nan 0.000 0.538 142 D N 0.687 121.119 120.400 0.053 0.000 2.619 142 D HA 0.309 4.949 4.640 -0.000 0.000 0.224 142 D C 1.855 178.177 176.300 0.037 0.000 1.133 142 D CA 0.198 54.225 54.000 0.045 0.000 1.017 142 D CB -0.653 40.167 40.800 0.034 0.000 1.077 142 D HN 0.692 nan 8.370 nan 0.000 0.503 143 I N -1.520 119.074 120.570 0.040 0.000 4.018 143 I HA 0.473 4.642 4.170 -0.000 0.000 0.337 143 I C 0.716 176.838 176.117 0.010 0.000 1.327 143 I CA -0.323 60.992 61.300 0.025 0.000 1.100 143 I CB 0.289 38.306 38.000 0.028 0.000 1.025 143 I HN 0.178 nan 8.210 nan 0.000 0.396 144 G N 1.949 110.757 108.800 0.013 0.000 2.592 144 G HA2 -0.136 3.823 3.960 -0.000 0.000 0.685 144 G HA3 -0.136 3.823 3.960 -0.000 0.000 0.685 144 G C 0.025 174.926 174.900 0.001 0.000 1.278 144 G CA -0.127 44.975 45.100 0.004 0.000 0.822 144 G HN 0.295 nan 8.290 nan 0.000 0.652 145 R N -0.098 120.403 120.500 0.001 0.000 2.062 145 R HA -0.068 4.271 4.340 -0.000 0.000 0.231 145 R C 2.667 178.963 176.300 -0.008 0.000 1.136 145 R CA 2.528 58.630 56.100 0.003 0.000 0.948 145 R CB -0.602 29.699 30.300 0.001 0.000 0.845 145 R HN 0.627 nan 8.270 nan 0.000 0.430 146 T N 0.910 115.455 114.554 -0.016 0.000 2.746 146 T HA -0.119 4.230 4.350 -0.000 0.000 0.267 146 T C 1.456 176.136 174.700 -0.034 0.000 1.039 146 T CA 1.753 63.839 62.100 -0.023 0.000 1.142 146 T CB -0.187 68.662 68.868 -0.031 0.000 0.866 146 T HN 0.375 nan 8.240 nan 0.000 0.444 147 E N 0.939 121.114 120.200 -0.041 0.000 2.058 147 E HA -0.066 4.284 4.350 -0.000 0.000 0.194 147 E C 2.085 178.609 176.600 -0.127 0.000 0.997 147 E CA 0.982 57.342 56.400 -0.066 0.000 0.801 147 E CB -0.434 29.237 29.700 -0.048 0.000 0.746 147 E HN 0.488 nan 8.360 nan 0.000 0.450 148 I N 0.388 120.896 120.570 -0.104 0.000 2.226 148 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 148 I C 2.347 178.361 176.117 -0.173 0.000 1.100 148 I CA 1.127 62.328 61.300 -0.165 0.000 1.374 148 I CB -0.203 37.795 38.000 -0.004 0.000 1.057 148 I HN 0.015 nan 8.210 nan 0.000 0.413 149 R N 0.584 121.046 120.500 -0.063 0.000 2.083 149 R HA -0.147 4.193 4.340 -0.000 0.000 0.237 149 R C 2.303 178.586 176.300 -0.030 0.000 1.137 149 R CA 1.406 57.497 56.100 -0.016 0.000 0.951 149 R CB -0.393 29.921 30.300 0.023 0.000 0.851 149 R HN 0.329 nan 8.270 nan 0.000 0.434 150 L N -0.220 120.979 121.223 -0.040 0.000 2.093 150 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 150 L C 2.646 179.450 176.870 -0.110 0.000 1.085 150 L CA 1.004 55.837 54.840 -0.012 0.000 0.755 150 L CB -0.576 41.490 42.059 0.012 0.000 0.904 150 L HN 0.268 nan 8.230 nan 0.000 0.435 151 A N -0.224 122.433 122.820 -0.271 0.000 1.908 151 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 151 A C 2.365 179.721 177.584 -0.381 0.000 1.181 151 A CA 2.439 54.191 52.037 -0.474 0.000 0.627 151 A CB -0.884 17.470 19.000 -1.078 0.000 0.818 151 A HN 0.380 nan 8.150 nan 0.000 0.445 152 T N -0.444 113.929 114.554 -0.301 0.000 2.777 152 T HA -0.092 4.257 4.350 -0.000 0.000 0.266 152 T C 1.905 176.614 174.700 0.016 0.000 1.040 152 T CA 1.420 63.516 62.100 -0.007 0.000 1.141 152 T CB -0.437 68.470 68.868 0.064 0.000 0.868 152 T HN 0.160 nan 8.240 nan 0.000 0.444 153 V N 1.754 121.657 119.914 -0.019 0.000 2.231 153 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 153 V C 2.626 178.691 176.094 -0.048 0.000 1.054 153 V CA 2.181 64.459 62.300 -0.035 0.000 1.015 153 V CB -0.640 31.151 31.823 -0.053 0.000 0.638 153 V HN 0.393 nan 8.190 nan 0.000 0.444 154 R N -0.116 120.355 120.500 -0.047 0.000 2.094 154 R HA -0.210 4.130 4.340 -0.000 0.000 0.239 154 R C 2.337 178.636 176.300 -0.002 0.000 1.137 154 R CA 2.435 58.514 56.100 -0.035 0.000 0.943 154 R CB -0.737 29.545 30.300 -0.031 0.000 0.850 154 R HN 0.567 nan 8.270 nan 0.000 0.433 155 T N 0.659 115.239 114.554 0.042 0.000 2.720 155 T HA -0.166 4.184 4.350 -0.000 0.000 0.268 155 T C 1.845 176.584 174.700 0.064 0.000 1.037 155 T CA 1.440 63.589 62.100 0.082 0.000 1.144 155 T CB -0.384 68.587 68.868 0.172 0.000 0.864 155 T HN 0.517 nan 8.240 nan 0.000 0.444 156 A N 1.282 124.130 122.820 0.048 0.000 1.877 156 A HA 0.010 4.330 4.320 -0.000 0.000 0.216 156 A C 2.331 179.915 177.584 0.001 0.000 1.186 156 A CA 1.219 53.275 52.037 0.032 0.000 0.620 156 A CB -0.819 18.196 19.000 0.026 0.000 0.822 156 A HN 0.481 nan 8.150 nan 0.000 0.443 157 L N -0.835 120.371 121.223 -0.029 0.000 2.056 157 L HA -0.199 4.141 4.340 -0.000 0.000 0.207 157 L C 2.576 179.421 176.870 -0.041 0.000 1.078 157 L CA 1.647 56.450 54.840 -0.062 0.000 0.749 157 L CB -0.767 41.233 42.059 -0.098 0.000 0.901 157 L HN 0.458 nan 8.230 nan 0.000 0.433 158 E N -0.003 120.187 120.200 -0.017 0.000 2.130 158 E HA -0.267 4.083 4.350 -0.000 0.000 0.196 158 E C 2.264 178.872 176.600 0.014 0.000 0.998 158 E CA 1.510 57.910 56.400 -0.001 0.000 0.806 158 E CB -0.172 29.535 29.700 0.012 0.000 0.738 158 E HN 0.494 nan 8.360 nan 0.000 0.459 159 M N 0.184 119.800 119.600 0.027 0.000 2.132 159 M HA -0.129 4.351 4.480 -0.000 0.000 0.263 159 M C 2.277 178.561 176.300 -0.028 0.000 1.065 159 M CA 1.152 56.464 55.300 0.020 0.000 1.122 159 M CB -0.157 32.459 32.600 0.026 0.000 1.365 159 M HN 0.114 nan 8.290 nan 0.000 0.411 160 L N 0.075 121.286 121.223 -0.020 0.000 2.042 160 L HA -0.228 4.111 4.340 -0.000 0.000 0.210 160 L C 2.363 179.252 176.870 0.032 0.000 1.076 160 L CA 1.313 56.150 54.840 -0.005 0.000 0.749 160 L CB -0.611 41.464 42.059 0.026 0.000 0.893 160 L HN 0.301 nan 8.230 nan 0.000 0.432 161 I N -0.208 120.373 120.570 0.018 0.000 2.142 161 I HA -0.304 3.866 4.170 -0.000 0.000 0.240 161 I C 2.836 178.966 176.117 0.022 0.000 1.078 161 I CA 1.257 62.590 61.300 0.054 0.000 1.343 161 I CB -0.512 37.496 38.000 0.013 0.000 1.046 161 I HN 0.206 nan 8.210 nan 0.000 0.405 162 A N 0.638 123.454 122.820 -0.007 0.000 1.908 162 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 162 A C 2.264 179.803 177.584 -0.074 0.000 1.181 162 A CA 1.720 53.745 52.037 -0.020 0.000 0.627 162 A CB -0.910 18.092 19.000 0.004 0.000 0.818 162 A HN 0.380 nan 8.150 nan 0.000 0.445 163 L N 0.840 121.974 121.223 -0.148 0.000 2.042 163 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 163 L C 2.105 178.764 176.870 -0.352 0.000 1.076 163 L CA 2.368 57.040 54.840 -0.280 0.000 0.749 163 L CB -0.780 41.011 42.059 -0.446 0.000 0.893 163 L HN 0.614 nan 8.230 nan 0.000 0.432 164 N N -1.116 117.380 118.700 -0.341 0.000 2.453 164 N HA -0.110 4.630 4.740 -0.000 0.000 0.183 164 N C 0.262 175.743 175.510 -0.047 0.000 1.041 164 N CA 0.337 53.263 53.050 -0.206 0.000 0.900 164 N CB 0.263 38.749 38.487 -0.000 0.000 0.961 164 N HN 0.578 nan 8.380 nan 0.000 0.443 165 Q N 0.000 119.779 119.800 -0.035 0.000 2.315 165 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 165 Q CA 0.000 55.797 55.803 -0.011 0.000 1.022 165 Q CB 0.000 28.743 28.738 0.009 0.000 1.108 165 Q HN 0.000 nan 8.270 nan 0.000 0.481