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 2z2s_1_D DATA FIRST_RESID 2 DATA SEQUENCE TIRHHVSDAL LTAYAAGTLS EAFSLVVATH LSLCDECRAR AGALDAVGGS DATA SEQUENCE LXEETAPVAL SEGSLASVXA QLDXXXXXXX XXXXXXPRAP APLADYVGRR DATA SEQUENCE LEDVRWRTLG GGVRQAILPT GGEAIARLLW IPGGQAVPDH GHRGLELTLV DATA SEQUENCE LQGAFRXXXD RFGAGDIEIX XXXXXXXPVA ERGLDCICLA ATD 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.700 174.700 -0.000 0.000 1.109 2 T CA 0.000 62.101 62.100 0.001 0.000 1.349 2 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 3 I N 5.298 125.883 120.570 0.025 0.000 2.325 3 I HA 0.440 4.610 4.170 -0.000 0.000 0.291 3 I C 1.441 177.498 176.117 -0.100 0.000 1.019 3 I CA -0.585 60.721 61.300 0.009 0.000 1.302 3 I CB 1.185 39.256 38.000 0.118 0.000 1.401 3 I HN 0.649 nan 8.210 nan 0.000 0.485 4 R N 3.409 123.758 120.500 -0.252 0.000 2.373 4 R HA 0.207 4.547 4.340 -0.000 0.000 0.221 4 R C -0.283 175.557 176.300 -0.766 0.000 0.893 4 R CA -0.128 55.710 56.100 -0.436 0.000 1.049 4 R CB 0.247 30.270 30.300 -0.463 0.000 1.119 4 R HN 0.588 nan 8.270 nan 0.000 0.535 5 H N 1.073 119.884 119.070 -0.431 0.000 2.638 5 H HA 0.325 4.881 4.556 -0.000 0.000 0.317 5 H C -0.304 174.717 175.328 -0.512 0.000 1.006 5 H CA -0.529 55.313 56.048 -0.344 0.000 1.222 5 H CB 0.674 30.406 29.762 -0.050 0.000 1.419 5 H HN 0.020 nan 8.280 nan 0.000 0.489 6 H N 0.979 120.068 119.070 0.032 0.000 2.649 6 H HA 0.321 4.877 4.556 -0.000 0.000 0.337 6 H C 0.026 175.286 175.328 -0.113 0.000 1.282 6 H CA -1.022 54.996 56.048 -0.049 0.000 1.333 6 H CB 1.278 31.079 29.762 0.065 0.000 1.787 6 H HN 0.258 nan 8.280 nan 0.000 0.632 7 V N 1.976 121.912 119.914 0.035 0.000 2.555 7 V HA 0.021 4.141 4.120 -0.000 0.000 0.286 7 V C 0.807 176.919 176.094 0.030 0.000 1.044 7 V CA -0.490 61.802 62.300 -0.013 0.000 1.026 7 V CB 0.878 32.701 31.823 0.000 0.000 0.981 7 V HN 0.859 nan 8.190 nan 0.000 0.480 8 S N 2.459 118.160 115.700 0.001 0.000 2.566 8 S HA -0.042 4.428 4.470 -0.000 0.000 0.280 8 S C 0.952 175.557 174.600 0.009 0.000 1.343 8 S CA -0.051 58.153 58.200 0.007 0.000 1.036 8 S CB 0.516 63.707 63.200 -0.015 0.000 0.866 8 S HN 0.790 nan 8.310 nan 0.000 0.526 9 D N 2.012 122.419 120.400 0.012 0.000 2.149 9 D HA -0.099 4.541 4.640 -0.000 0.000 0.198 9 D C 2.058 178.364 176.300 0.011 0.000 0.990 9 D CA 1.744 55.751 54.000 0.012 0.000 0.839 9 D CB -0.595 40.210 40.800 0.010 0.000 0.948 9 D HN 0.737 nan 8.370 nan 0.000 0.460 10 A N -0.076 122.744 122.820 0.001 0.000 1.930 10 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 10 A C 2.443 180.025 177.584 -0.004 0.000 1.175 10 A CA 0.672 52.706 52.037 -0.004 0.000 0.627 10 A CB -0.553 18.436 19.000 -0.018 0.000 0.815 10 A HN 0.316 nan 8.150 nan 0.000 0.443 11 L N -1.179 120.036 121.223 -0.014 0.000 2.072 11 L HA -0.113 4.227 4.340 -0.000 0.000 0.205 11 L C 2.412 179.312 176.870 0.050 0.000 1.079 11 L CA 0.603 55.437 54.840 -0.010 0.000 0.752 11 L CB -0.374 41.657 42.059 -0.045 0.000 0.906 11 L HN 0.305 nan 8.230 nan 0.000 0.436 12 L N -0.388 120.862 121.223 0.044 0.000 2.046 12 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 12 L C 2.586 179.524 176.870 0.113 0.000 1.077 12 L CA 1.939 56.823 54.840 0.073 0.000 0.747 12 L CB -1.081 41.001 42.059 0.039 0.000 0.896 12 L HN 0.184 nan 8.230 nan 0.000 0.432 13 T N -0.669 113.927 114.554 0.069 0.000 2.788 13 T HA -0.185 4.165 4.350 -0.000 0.000 0.268 13 T C 1.898 176.641 174.700 0.072 0.000 1.044 13 T CA 1.266 63.403 62.100 0.062 0.000 1.139 13 T CB -0.324 68.565 68.868 0.034 0.000 0.867 13 T HN 0.428 nan 8.240 nan 0.000 0.454 14 A N 0.126 122.990 122.820 0.073 0.000 1.968 14 A HA -0.017 4.303 4.320 -0.000 0.000 0.217 14 A C 2.045 179.691 177.584 0.104 0.000 1.169 14 A CA 1.146 53.224 52.037 0.067 0.000 0.638 14 A CB -0.817 18.211 19.000 0.047 0.000 0.812 14 A HN 0.609 nan 8.150 nan 0.000 0.446 15 Y N 0.539 120.852 120.300 0.021 0.000 2.133 15 Y HA -0.024 4.526 4.550 -0.000 0.000 0.287 15 Y C 2.612 178.528 175.900 0.027 0.000 1.134 15 Y CA 1.370 59.489 58.100 0.033 0.000 1.133 15 Y CB -0.464 38.019 38.460 0.038 0.000 0.987 15 Y HN 0.287 nan 8.280 nan 0.000 0.502 16 A N 0.461 123.402 122.820 0.201 0.000 1.978 16 A HA -0.155 4.165 4.320 -0.000 0.000 0.220 16 A C 2.278 179.856 177.584 -0.011 0.000 1.170 16 A CA 1.859 53.950 52.037 0.090 0.000 0.636 16 A CB -1.369 17.700 19.000 0.115 0.000 0.810 16 A HN 0.627 nan 8.150 nan 0.000 0.448 17 A N -2.019 120.797 122.820 -0.007 0.000 2.072 17 A HA 0.395 4.715 4.320 -0.000 0.000 0.216 17 A C 1.871 179.421 177.584 -0.057 0.000 1.156 17 A CA 1.335 53.360 52.037 -0.020 0.000 0.701 17 A CB -0.746 18.253 19.000 -0.001 0.000 0.816 17 A HN 1.940 nan 8.150 nan 0.000 0.458 18 G N -0.993 107.744 108.800 -0.105 0.000 2.142 18 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.225 18 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.225 18 G C 0.701 175.562 174.900 -0.064 0.000 1.015 18 G CA 1.218 46.234 45.100 -0.140 0.000 0.716 18 G HN 1.341 nan 8.290 nan 0.000 0.508 19 T N -1.962 112.577 114.554 -0.025 0.000 3.069 19 T HA 0.538 4.888 4.350 -0.000 0.000 0.252 19 T C 1.077 175.806 174.700 0.049 0.000 1.053 19 T CA -0.050 62.057 62.100 0.011 0.000 0.964 19 T CB 0.396 69.273 68.868 0.016 0.000 1.005 19 T HN 0.387 nan 8.240 nan 0.000 0.532 20 L N 3.797 125.062 121.223 0.069 0.000 2.410 20 L HA 0.337 4.677 4.340 -0.000 0.000 0.273 20 L C 0.839 177.796 176.870 0.145 0.000 1.152 20 L CA -0.400 54.531 54.840 0.151 0.000 0.855 20 L CB 0.849 43.036 42.059 0.213 0.000 1.129 20 L HN 0.393 nan 8.230 nan 0.000 0.463 21 S N 1.552 117.369 115.700 0.196 0.000 2.573 21 S HA -0.023 4.447 4.470 -0.000 0.000 0.277 21 S C 1.081 175.717 174.600 0.059 0.000 1.346 21 S CA -0.193 58.067 58.200 0.100 0.000 1.034 21 S CB 0.842 64.083 63.200 0.068 0.000 0.879 21 S HN 0.804 nan 8.310 nan 0.000 0.528 22 E N 2.294 122.506 120.200 0.019 0.000 2.108 22 E HA -0.314 4.036 4.350 -0.000 0.000 0.203 22 E C 2.138 178.716 176.600 -0.038 0.000 1.022 22 E CA 1.729 58.139 56.400 0.017 0.000 0.823 22 E CB -0.685 29.034 29.700 0.031 0.000 0.744 22 E HN 0.868 nan 8.360 nan 0.000 0.456 23 A N 0.407 123.141 122.820 -0.144 0.000 1.849 23 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 23 A C 1.967 179.445 177.584 -0.178 0.000 1.202 23 A CA 1.938 53.821 52.037 -0.256 0.000 0.629 23 A CB -1.192 17.537 19.000 -0.452 0.000 0.834 23 A HN 0.386 nan 8.150 nan 0.000 0.447 24 F N 0.870 120.817 119.950 -0.005 0.000 2.126 24 F HA -0.158 4.369 4.527 -0.000 0.000 0.299 24 F C 2.902 178.727 175.800 0.042 0.000 1.096 24 F CA 1.314 59.319 58.000 0.008 0.000 1.255 24 F CB -1.059 37.951 39.000 0.018 0.000 0.997 24 F HN 0.144 nan 8.300 nan 0.000 0.479 25 S N 0.197 116.047 115.700 0.250 0.000 2.383 25 S HA -0.186 4.284 4.470 -0.000 0.000 0.229 25 S C 2.053 176.759 174.600 0.177 0.000 1.030 25 S CA 1.125 59.489 58.200 0.273 0.000 1.002 25 S CB -0.660 62.670 63.200 0.217 0.000 0.829 25 S HN 0.267 nan 8.310 nan 0.000 0.467 26 L N 1.842 123.093 121.223 0.047 0.000 2.012 26 L HA -0.069 4.271 4.340 -0.000 0.000 0.210 26 L C 2.171 179.027 176.870 -0.022 0.000 1.073 26 L CA 1.710 56.513 54.840 -0.063 0.000 0.748 26 L CB -0.877 41.016 42.059 -0.277 0.000 0.891 26 L HN 0.144 nan 8.230 nan 0.000 0.431 27 V N -1.357 118.565 119.914 0.014 0.000 2.244 27 V HA -0.251 3.869 4.120 -0.000 0.000 0.244 27 V C 2.523 178.650 176.094 0.056 0.000 1.042 27 V CA 1.588 63.911 62.300 0.037 0.000 1.006 27 V CB -0.572 31.291 31.823 0.065 0.000 0.641 27 V HN 0.309 nan 8.190 nan 0.000 0.446 28 V N 0.556 120.506 119.914 0.061 0.000 2.278 28 V HA -0.350 3.769 4.120 -0.000 0.000 0.251 28 V C 2.715 178.768 176.094 -0.068 0.000 1.062 28 V CA 2.382 64.683 62.300 0.002 0.000 1.038 28 V CB -1.245 30.563 31.823 -0.025 0.000 0.646 28 V HN 0.583 nan 8.190 nan 0.000 0.447 29 A N -0.496 122.281 122.820 -0.072 0.000 1.930 29 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 29 A C 2.360 179.935 177.584 -0.015 0.000 1.175 29 A CA 2.333 54.323 52.037 -0.079 0.000 0.627 29 A CB -0.896 18.159 19.000 0.092 0.000 0.815 29 A HN 0.527 nan 8.150 nan 0.000 0.443 30 T N -1.393 113.174 114.554 0.022 0.000 2.915 30 T HA -0.110 4.240 4.350 -0.000 0.000 0.269 30 T C 1.801 176.525 174.700 0.040 0.000 1.071 30 T CA 1.710 63.829 62.100 0.031 0.000 1.132 30 T CB -0.344 68.544 68.868 0.034 0.000 0.878 30 T HN 0.778 nan 8.240 nan 0.000 0.479 31 H N 1.166 120.223 119.070 -0.022 0.000 2.333 31 H HA 0.172 4.728 4.556 -0.000 0.000 0.302 31 H C 1.982 177.300 175.328 -0.015 0.000 1.075 31 H CA 1.066 57.109 56.048 -0.007 0.000 1.348 31 H CB -0.543 29.218 29.762 -0.002 0.000 1.393 31 H HN 0.215 nan 8.280 nan 0.000 0.509 32 L N 0.094 121.242 121.223 -0.124 0.000 2.081 32 L HA -0.186 4.154 4.340 -0.000 0.000 0.212 32 L C 2.411 179.192 176.870 -0.149 0.000 1.080 32 L CA 1.658 56.395 54.840 -0.170 0.000 0.754 32 L CB -0.606 41.356 42.059 -0.162 0.000 0.893 32 L HN 0.450 nan 8.230 nan 0.000 0.433 33 S N -1.179 114.462 115.700 -0.098 0.000 2.603 33 S HA 0.067 4.537 4.470 -0.000 0.000 0.220 33 S C 1.502 176.058 174.600 -0.074 0.000 0.967 33 S CA 0.192 58.355 58.200 -0.062 0.000 0.920 33 S CB 0.011 63.201 63.200 -0.018 0.000 0.773 33 S HN 0.419 nan 8.310 nan 0.000 0.529 34 L N 0.105 121.248 121.223 -0.134 0.000 2.642 34 L HA 0.415 4.755 4.340 -0.000 0.000 0.233 34 L C 0.708 177.481 176.870 -0.162 0.000 1.077 34 L CA -0.166 54.605 54.840 -0.116 0.000 0.879 34 L CB 0.903 42.913 42.059 -0.082 0.000 1.151 34 L HN 0.502 nan 8.230 nan 0.000 0.495 35 C N 0.346 119.470 119.300 -0.293 0.000 2.335 35 C HA 0.328 4.788 4.460 -0.000 0.000 0.318 35 C C 1.156 176.052 174.990 -0.156 0.000 1.150 35 C CA -0.823 58.052 59.018 -0.238 0.000 1.466 35 C CB -0.089 27.393 27.740 -0.430 0.000 2.024 35 C HN 0.279 nan 8.230 nan 0.000 0.429 36 D N 1.960 122.306 120.400 -0.089 0.000 2.309 36 D HA -0.115 4.525 4.640 -0.000 0.000 0.212 36 D C 1.812 178.065 176.300 -0.079 0.000 0.968 36 D CA 1.180 55.137 54.000 -0.071 0.000 0.882 36 D CB 0.192 40.964 40.800 -0.046 0.000 0.918 36 D HN 0.854 nan 8.370 nan 0.000 0.503 37 E N 0.188 120.328 120.200 -0.100 0.000 2.015 37 E HA -0.109 4.241 4.350 -0.000 0.000 0.191 37 E C 1.908 178.413 176.600 -0.158 0.000 0.991 37 E CA 1.096 57.402 56.400 -0.157 0.000 0.802 37 E CB -0.509 29.016 29.700 -0.291 0.000 0.759 37 E HN 0.201 nan 8.360 nan 0.000 0.447 38 C N 0.842 120.059 119.300 -0.139 0.000 2.432 38 C HA 0.067 4.527 4.460 -0.000 0.000 0.280 38 C C 2.677 177.631 174.990 -0.060 0.000 1.353 38 C CA 0.740 59.721 59.018 -0.062 0.000 1.766 38 C CB -1.027 26.769 27.740 0.092 0.000 1.924 38 C HN 0.441 nan 8.230 nan 0.000 0.509 39 R N 1.304 121.757 120.500 -0.077 0.000 2.096 39 R HA -0.127 4.213 4.340 -0.000 0.000 0.235 39 R C 2.162 178.439 176.300 -0.038 0.000 1.127 39 R CA 1.735 57.799 56.100 -0.061 0.000 0.968 39 R CB -0.292 29.970 30.300 -0.063 0.000 0.861 39 R HN 0.502 nan 8.270 nan 0.000 0.440 40 A N 0.695 123.488 122.820 -0.045 0.000 2.016 40 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 40 A C 2.044 179.613 177.584 -0.026 0.000 1.162 40 A CA 0.739 52.756 52.037 -0.032 0.000 0.662 40 A CB -0.188 18.788 19.000 -0.040 0.000 0.812 40 A HN 0.320 nan 8.150 nan 0.000 0.450 41 R N -0.276 120.203 120.500 -0.035 0.000 2.073 41 R HA 0.019 4.359 4.340 -0.000 0.000 0.229 41 R C 2.497 178.799 176.300 0.002 0.000 1.120 41 R CA 1.097 57.184 56.100 -0.022 0.000 0.967 41 R CB -0.497 29.784 30.300 -0.033 0.000 0.862 41 R HN 0.448 nan 8.270 nan 0.000 0.436 42 A N 1.209 124.032 122.820 0.005 0.000 1.917 42 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 42 A C 2.432 180.049 177.584 0.056 0.000 1.182 42 A CA 1.931 53.994 52.037 0.044 0.000 0.633 42 A CB -1.334 17.683 19.000 0.028 0.000 0.819 42 A HN 0.481 nan 8.150 nan 0.000 0.448 43 G N -0.727 108.093 108.800 0.033 0.000 2.422 43 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.218 43 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.218 43 G C 1.705 176.619 174.900 0.024 0.000 1.146 43 G CA 1.453 46.571 45.100 0.031 0.000 0.769 43 G HN 0.843 nan 8.290 nan 0.000 0.547 44 A N 0.227 123.056 122.820 0.015 0.000 1.930 44 A HA 0.139 4.459 4.320 -0.000 0.000 0.217 44 A C 2.322 179.917 177.584 0.019 0.000 1.175 44 A CA 1.172 53.216 52.037 0.012 0.000 0.627 44 A CB -0.308 18.695 19.000 0.004 0.000 0.815 44 A HN 0.289 nan 8.150 nan 0.000 0.443 45 L N 0.502 121.743 121.223 0.029 0.000 2.027 45 L HA -0.143 4.197 4.340 -0.000 0.000 0.206 45 L C 1.861 178.753 176.870 0.038 0.000 1.074 45 L CA 1.928 56.790 54.840 0.036 0.000 0.745 45 L CB -1.272 40.819 42.059 0.052 0.000 0.898 45 L HN 0.397 nan 8.230 nan 0.000 0.433 46 D N -0.280 120.148 120.400 0.048 0.000 2.149 46 D HA -0.188 4.452 4.640 -0.000 0.000 0.198 46 D C 2.139 178.454 176.300 0.026 0.000 0.990 46 D CA 1.438 55.463 54.000 0.041 0.000 0.839 46 D CB 0.025 40.855 40.800 0.050 0.000 0.948 46 D HN 0.335 nan 8.370 nan 0.000 0.460 47 A N 0.782 123.616 122.820 0.022 0.000 1.978 47 A HA -0.137 4.183 4.320 -0.000 0.000 0.220 47 A C 2.520 180.111 177.584 0.012 0.000 1.170 47 A CA 1.036 53.082 52.037 0.015 0.000 0.636 47 A CB -0.576 18.431 19.000 0.012 0.000 0.810 47 A HN 0.171 nan 8.150 nan 0.000 0.448 48 V N -0.445 119.478 119.914 0.014 0.000 2.548 48 V HA -0.111 4.009 4.120 -0.000 0.000 0.249 48 V C 2.696 178.796 176.094 0.010 0.000 1.055 48 V CA 1.670 63.977 62.300 0.011 0.000 1.065 48 V CB -1.092 30.738 31.823 0.012 0.000 0.681 48 V HN 0.608 nan 8.190 nan 0.000 0.462 49 G N 0.261 109.068 108.800 0.011 0.000 2.394 49 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.215 49 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.215 49 G C 1.636 176.540 174.900 0.006 0.000 1.165 49 G CA 0.770 45.874 45.100 0.008 0.000 0.784 49 G HN 0.556 nan 8.290 nan 0.000 0.535 50 G N 0.483 109.287 108.800 0.008 0.000 2.448 50 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.219 50 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.219 50 G C 2.030 176.933 174.900 0.005 0.000 1.127 50 G CA 1.429 46.533 45.100 0.007 0.000 0.766 50 G HN 0.427 nan 8.290 nan 0.000 0.552 51 S N -0.138 115.565 115.700 0.006 0.000 2.388 51 S HA 0.220 4.690 4.470 -0.000 0.000 0.223 51 S C 1.318 175.920 174.600 0.004 0.000 1.034 51 S CA -0.240 57.963 58.200 0.004 0.000 0.963 51 S CB -0.070 63.133 63.200 0.005 0.000 0.827 51 S HN 0.243 nan 8.310 nan 0.000 0.481 55 E N 0.453 120.654 120.200 0.002 0.000 2.451 55 E HA 0.176 4.526 4.350 -0.000 0.000 0.194 55 E C -0.629 175.972 176.600 0.001 0.000 1.027 55 E CA 0.108 56.509 56.400 0.002 0.000 0.914 55 E CB 0.410 30.111 29.700 0.002 0.000 1.054 55 E HN 0.002 nan 8.360 nan 0.000 0.461 56 T N 1.007 115.562 114.554 0.001 0.000 2.767 56 T HA 0.377 4.727 4.350 -0.000 0.000 0.288 56 T C -0.193 174.507 174.700 0.001 0.000 0.963 56 T CA -0.368 61.732 62.100 0.001 0.000 1.019 56 T CB 1.304 70.173 68.868 0.000 0.000 0.923 56 T HN 0.234 nan 8.240 nan 0.000 0.468 57 A N 6.989 129.809 122.820 0.001 0.000 2.540 57 A HA 0.270 4.590 4.320 -0.000 0.000 0.264 57 A C -1.197 176.387 177.584 0.000 0.000 1.080 57 A CA -0.938 51.099 52.037 0.000 0.000 0.776 57 A CB -0.636 18.364 19.000 0.001 0.000 1.011 57 A HN 0.616 nan 8.150 nan 0.000 0.514 58 P HA 0.166 nan 4.420 nan 0.000 0.267 58 P C -0.738 176.563 177.300 0.000 0.000 1.201 58 P CA -0.007 63.093 63.100 0.000 0.000 0.775 58 P CB 0.740 32.441 31.700 0.000 0.000 0.854 59 V N 2.151 122.065 119.914 -0.000 0.000 2.380 59 V HA 0.375 4.495 4.120 -0.000 0.000 0.286 59 V C 0.643 176.737 176.094 -0.000 0.000 1.015 59 V CA -0.968 61.332 62.300 -0.000 0.000 0.834 59 V CB 0.995 32.818 31.823 -0.000 0.000 1.009 59 V HN 0.875 nan 8.190 nan 0.000 0.428 60 A N 5.676 128.496 122.820 -0.000 0.000 2.587 60 A HA 0.365 4.685 4.320 -0.000 0.000 0.233 60 A C -0.268 177.316 177.584 -0.000 0.000 1.049 60 A CA 0.385 52.422 52.037 -0.000 0.000 0.754 60 A CB -0.044 18.956 19.000 -0.000 0.000 0.977 60 A HN 0.693 nan 8.150 nan 0.000 0.509 61 L N 1.616 122.839 121.223 -0.000 0.000 2.416 61 L HA 0.400 4.740 4.340 -0.000 0.000 0.262 61 L C 1.192 178.062 176.870 -0.000 0.000 1.093 61 L CA 0.317 55.157 54.840 -0.001 0.000 0.801 61 L CB 1.345 43.403 42.059 -0.001 0.000 1.191 61 L HN 0.839 nan 8.230 nan 0.000 0.459 62 S N -0.317 115.382 115.700 -0.001 0.000 2.560 62 S HA 0.117 4.587 4.470 -0.000 0.000 0.284 62 S C 0.023 174.623 174.600 -0.000 0.000 1.327 62 S CA -0.704 57.496 58.200 -0.001 0.000 1.055 62 S CB -0.090 63.110 63.200 -0.001 0.000 0.868 62 S HN 0.528 nan 8.310 nan 0.000 0.506 63 E N 1.053 121.253 120.200 -0.000 0.000 2.508 63 E HA 0.276 4.626 4.350 -0.000 0.000 0.266 63 E C 1.422 178.022 176.600 -0.000 0.000 1.010 63 E CA 0.851 57.251 56.400 -0.000 0.000 0.955 63 E CB -0.130 29.570 29.700 -0.000 0.000 0.946 63 E HN 1.089 nan 8.360 nan 0.000 0.454 64 G N 1.736 110.536 108.800 -0.000 0.000 2.205 64 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.261 64 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.261 64 G C 1.195 176.095 174.900 -0.001 0.000 0.980 64 G CA 0.562 45.662 45.100 -0.000 0.000 0.632 64 G HN 0.487 nan 8.290 nan 0.000 0.533 65 S N -0.035 115.665 115.700 -0.001 0.000 2.365 65 S HA -0.151 4.319 4.470 -0.000 0.000 0.225 65 S C 2.263 176.863 174.600 -0.001 0.000 1.039 65 S CA 1.812 60.012 58.200 -0.001 0.000 1.033 65 S CB -0.269 62.931 63.200 -0.001 0.000 0.887 65 S HN 0.895 nan 8.310 nan 0.000 0.447 66 L N 1.991 123.214 121.223 -0.000 0.000 2.012 66 L HA -0.023 4.317 4.340 -0.000 0.000 0.210 66 L C 2.311 179.181 176.870 -0.000 0.000 1.073 66 L CA 2.050 56.889 54.840 -0.000 0.000 0.748 66 L CB -1.156 40.903 42.059 -0.000 0.000 0.891 66 L HN 0.234 nan 8.230 nan 0.000 0.431 67 A N -1.441 121.379 122.820 -0.000 0.000 1.930 67 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 67 A C 2.517 180.101 177.584 -0.000 0.000 1.175 67 A CA 1.844 53.881 52.037 -0.000 0.000 0.627 67 A CB -1.136 17.864 19.000 -0.000 0.000 0.815 67 A HN 0.586 nan 8.150 nan 0.000 0.443 68 S N -0.678 115.022 115.700 -0.001 0.000 2.348 68 S HA -0.062 4.408 4.470 -0.000 0.000 0.221 68 S C 1.169 175.768 174.600 -0.001 0.000 1.033 68 S CA 1.211 59.410 58.200 -0.001 0.000 1.010 68 S CB -0.704 62.495 63.200 -0.001 0.000 0.891 68 S HN 0.279 nan 8.310 nan 0.000 0.442 72 Q N 0.857 120.656 119.800 -0.001 0.000 2.244 72 Q HA 0.399 4.739 4.340 -0.000 0.000 0.239 72 Q C -0.489 175.511 176.000 -0.001 0.000 0.890 72 Q CA 0.478 56.280 55.803 -0.001 0.000 0.964 72 Q CB -0.067 28.670 28.738 -0.001 0.000 1.076 72 Q HN 0.673 nan 8.270 nan 0.000 0.447 73 L N 0.015 121.238 121.223 -0.000 0.000 2.331 73 L HA 0.411 4.751 4.340 -0.000 0.000 0.275 73 L C 0.574 177.444 176.870 -0.000 0.000 1.022 73 L CA -0.478 54.362 54.840 -0.000 0.000 0.812 73 L CB 1.337 43.396 42.059 0.000 0.000 1.257 73 L HN 0.148 nan 8.230 nan 0.000 0.435 89 R N 1.075 121.602 120.500 0.046 0.000 2.397 89 R HA 0.668 5.008 4.340 -0.000 0.000 0.241 89 R C 0.525 176.860 176.300 0.059 0.000 0.914 89 R CA 0.467 56.595 56.100 0.048 0.000 1.071 89 R CB 0.359 30.686 30.300 0.045 0.000 1.116 89 R HN 0.048 nan 8.270 nan 0.000 0.524 90 A N 3.154 126.012 122.820 0.063 0.000 3.165 90 A HA 0.392 4.711 4.320 -0.000 0.000 0.331 90 A C -2.464 175.156 177.584 0.060 0.000 1.034 90 A CA -1.505 50.574 52.037 0.069 0.000 0.906 90 A CB 0.360 19.408 19.000 0.081 0.000 1.054 90 A HN 0.174 nan 8.150 nan 0.000 0.484 91 P HA 0.558 nan 4.420 nan 0.000 0.279 91 P C 0.681 178.009 177.300 0.047 0.000 1.252 91 P CA 0.991 64.116 63.100 0.042 0.000 0.811 91 P CB 1.547 33.264 31.700 0.029 0.000 1.035 92 A N 2.691 125.537 122.820 0.044 0.000 5.695 92 A HA -0.220 4.099 4.320 -0.000 0.000 0.297 92 A C -1.246 176.386 177.584 0.081 0.000 1.947 92 A CA 1.382 53.450 52.037 0.052 0.000 0.717 92 A CB -3.105 15.920 19.000 0.041 0.000 1.252 92 A HN 0.483 nan 8.150 nan 0.000 0.378 93 P HA -0.114 nan 4.420 nan 0.000 0.215 93 P C 1.840 179.268 177.300 0.214 0.000 1.153 93 P CA 1.430 64.626 63.100 0.160 0.000 0.853 93 P CB -0.170 31.625 31.700 0.158 0.000 0.788 94 L N -0.252 121.038 121.223 0.111 0.000 2.103 94 L HA -0.301 4.039 4.340 -0.000 0.000 0.215 94 L C 2.012 178.989 176.870 0.179 0.000 1.080 94 L CA 2.534 57.434 54.840 0.100 0.000 0.764 94 L CB -1.229 40.856 42.059 0.044 0.000 0.890 94 L HN -0.005 nan 8.230 nan 0.000 0.435 95 A N -0.418 122.483 122.820 0.135 0.000 2.024 95 A HA -0.230 4.090 4.320 -0.000 0.000 0.220 95 A C 1.706 179.352 177.584 0.104 0.000 1.164 95 A CA 1.805 53.904 52.037 0.103 0.000 0.643 95 A CB -0.483 18.560 19.000 0.072 0.000 0.806 95 A HN 0.605 nan 8.150 nan 0.000 0.451 96 D N -1.561 118.927 120.400 0.147 0.000 2.277 96 D HA -0.073 4.567 4.640 -0.000 0.000 0.208 96 D C 0.865 177.114 176.300 -0.086 0.000 0.962 96 D CA 0.994 55.004 54.000 0.017 0.000 0.865 96 D CB -0.244 40.533 40.800 -0.039 0.000 0.939 96 D HN 0.654 nan 8.370 nan 0.000 0.510 97 Y N 0.098 120.391 120.300 -0.011 0.000 2.462 97 Y HA 0.110 4.660 4.550 -0.000 0.000 0.261 97 Y C 1.674 177.548 175.900 -0.043 0.000 1.146 97 Y CA -0.158 57.926 58.100 -0.026 0.000 1.283 97 Y CB 0.202 38.647 38.460 -0.025 0.000 1.090 97 Y HN -0.216 nan 8.280 nan 0.000 0.526 98 V N -1.523 118.448 119.914 0.096 0.000 5.271 98 V HA 0.775 4.895 4.120 -0.000 0.000 0.171 98 V C 1.104 177.198 176.094 0.000 0.000 1.167 98 V CA 0.446 62.764 62.300 0.029 0.000 1.392 98 V CB 0.206 32.054 31.823 0.042 0.000 2.159 98 V HN 0.229 nan 8.190 nan 0.000 0.354 99 G N -1.562 107.246 108.800 0.012 0.000 2.562 99 G HA2 0.471 4.431 3.960 -0.000 0.000 0.190 99 G HA3 0.471 4.431 3.960 -0.000 0.000 0.190 99 G C 0.400 175.315 174.900 0.024 0.000 1.196 99 G CA 0.585 45.690 45.100 0.007 0.000 0.986 99 G HN 0.469 nan 8.290 nan 0.000 0.512 100 R N -1.286 119.230 120.500 0.027 0.000 2.223 100 R HA 0.688 5.028 4.340 -0.000 0.000 0.198 100 R C 1.305 177.637 176.300 0.053 0.000 0.984 100 R CA 2.089 58.211 56.100 0.036 0.000 1.018 100 R CB -0.613 29.704 30.300 0.029 0.000 0.945 100 R HN 1.712 nan 8.270 nan 0.000 0.479 101 R N 0.251 120.790 120.500 0.064 0.000 2.850 101 R HA 0.566 4.906 4.340 -0.000 0.000 0.266 101 R C 0.769 177.153 176.300 0.139 0.000 1.782 101 R CA -0.078 56.080 56.100 0.096 0.000 1.310 101 R CB -0.809 29.546 30.300 0.092 0.000 1.337 101 R HN 0.153 nan 8.270 nan 0.000 0.546 102 L N 0.596 121.916 121.223 0.162 0.000 2.397 102 L HA -0.367 3.973 4.340 -0.000 0.000 0.225 102 L C 1.930 179.015 176.870 0.357 0.000 1.116 102 L CA 3.042 58.026 54.840 0.239 0.000 0.850 102 L CB -0.115 42.130 42.059 0.310 0.000 0.919 102 L HN 0.850 nan 8.230 nan 0.000 0.453 103 E N -1.297 119.160 120.200 0.429 0.000 2.409 103 E HA -0.129 4.221 4.350 -0.000 0.000 0.198 103 E C 1.631 178.394 176.600 0.271 0.000 1.024 103 E CA 0.894 57.600 56.400 0.510 0.000 0.861 103 E CB -0.193 29.714 29.700 0.346 0.000 0.788 103 E HN 0.557 nan 8.360 nan 0.000 0.521 104 D N -0.020 120.447 120.400 0.112 0.000 2.289 104 D HA -0.040 4.600 4.640 -0.000 0.000 0.207 104 D C 0.643 176.892 176.300 -0.085 0.000 0.966 104 D CA 0.316 54.329 54.000 0.021 0.000 0.868 104 D CB 0.073 40.885 40.800 0.019 0.000 0.943 104 D HN 0.132 nan 8.370 nan 0.000 0.514 105 V N -0.535 119.251 119.914 -0.213 0.000 2.963 105 V HA 0.139 4.259 4.120 -0.000 0.000 0.306 105 V C 0.772 176.626 176.094 -0.399 0.000 1.077 105 V CA -0.779 61.336 62.300 -0.309 0.000 1.124 105 V CB 0.633 32.218 31.823 -0.397 0.000 0.987 105 V HN -0.087 nan 8.190 nan 0.000 0.487 106 R N 2.868 123.216 120.500 -0.253 0.000 2.586 106 R HA 0.058 4.398 4.340 -0.000 0.000 0.346 106 R C -0.702 175.493 176.300 -0.175 0.000 1.044 106 R CA 0.383 56.387 56.100 -0.160 0.000 1.004 106 R CB -0.195 30.052 30.300 -0.088 0.000 0.968 106 R HN 0.807 nan 8.270 nan 0.000 0.438 107 W N 2.285 123.549 121.300 -0.059 0.000 2.237 107 W HA 0.204 4.864 4.660 -0.000 0.000 0.335 107 W C 0.953 177.434 176.519 -0.064 0.000 1.230 107 W CA -0.560 56.741 57.345 -0.073 0.000 1.253 107 W CB 0.635 29.993 29.460 -0.170 0.000 1.129 107 W HN 0.244 nan 8.180 nan 0.000 0.590 108 R N 1.782 122.434 120.500 0.253 0.000 2.412 108 R HA 0.242 4.582 4.340 -0.000 0.000 0.304 108 R C -0.582 175.775 176.300 0.094 0.000 1.066 108 R CA -0.348 55.826 56.100 0.122 0.000 0.923 108 R CB 0.552 30.905 30.300 0.088 0.000 1.156 108 R HN 0.372 nan 8.270 nan 0.000 0.513 109 T N 5.451 120.032 114.554 0.044 0.000 2.905 109 T HA 0.173 4.522 4.350 -0.000 0.000 0.299 109 T C -0.321 174.386 174.700 0.012 0.000 1.024 109 T CA 0.473 62.575 62.100 0.002 0.000 1.151 109 T CB 0.005 68.860 68.868 -0.022 0.000 0.987 109 T HN 0.482 nan 8.240 nan 0.000 0.535 110 L N 0.076 121.303 121.223 0.008 0.000 2.643 110 L HA 0.725 5.065 4.340 -0.000 0.000 0.256 110 L C 0.474 177.348 176.870 0.007 0.000 0.931 110 L CA -0.031 54.816 54.840 0.012 0.000 0.895 110 L CB 1.024 43.099 42.059 0.025 0.000 1.430 110 L HN 0.634 nan 8.230 nan 0.000 0.419 111 G N 0.218 109.019 108.800 0.003 0.000 2.320 111 G HA2 0.295 4.255 3.960 -0.000 0.000 0.242 111 G HA3 0.295 4.255 3.960 -0.000 0.000 0.242 111 G C 1.262 176.161 174.900 -0.002 0.000 1.033 111 G CA 0.736 45.837 45.100 0.001 0.000 0.620 111 G HN 2.668 nan 8.290 nan 0.000 0.517 112 G N -1.143 107.654 108.800 -0.005 0.000 1.894 112 G HA2 0.460 4.420 3.960 -0.000 0.000 0.076 112 G HA3 0.460 4.420 3.960 -0.000 0.000 0.076 112 G C 0.724 175.618 174.900 -0.010 0.000 0.954 112 G CA 0.950 46.047 45.100 -0.006 0.000 1.214 112 G HN 1.881 nan 8.290 nan 0.000 0.409 113 G N 0.380 109.182 108.800 0.004 0.000 3.964 113 G HA2 0.552 4.512 3.960 -0.000 0.000 0.289 113 G HA3 0.552 4.512 3.960 -0.000 0.000 0.289 113 G C 0.016 174.945 174.900 0.048 0.000 1.176 113 G CA 0.601 45.709 45.100 0.013 0.000 1.553 113 G HN 1.179 nan 8.290 nan 0.000 0.588 114 V N 1.270 121.195 119.914 0.017 0.000 3.070 114 V HA 0.157 4.277 4.120 -0.000 0.000 0.345 114 V C 1.186 177.307 176.094 0.045 0.000 1.403 114 V CA -0.661 61.663 62.300 0.040 0.000 1.155 114 V CB -0.802 31.033 31.823 0.020 0.000 1.140 114 V HN 0.587 nan 8.190 nan 0.000 0.505 115 R N 2.254 122.738 120.500 -0.026 0.000 2.545 115 R HA -0.003 4.337 4.340 -0.000 0.000 0.269 115 R C 0.267 176.715 176.300 0.247 0.000 0.970 115 R CA 0.710 56.804 56.100 -0.009 0.000 1.096 115 R CB 0.039 30.112 30.300 -0.379 0.000 0.889 115 R HN 0.700 nan 8.270 nan 0.000 0.422 116 Q N 0.603 120.675 119.800 0.453 0.000 2.284 116 Q HA 0.631 4.971 4.340 -0.000 0.000 0.269 116 Q C -1.967 174.258 176.000 0.376 0.000 1.026 116 Q CA -0.845 55.257 55.803 0.498 0.000 0.831 116 Q CB 2.346 31.225 28.738 0.234 0.000 1.322 116 Q HN 0.677 nan 8.270 nan 0.000 0.419 117 A N 3.852 126.764 122.820 0.153 0.000 2.354 117 A HA 0.830 5.150 4.320 -0.000 0.000 0.321 117 A C -0.902 176.637 177.584 -0.075 0.000 1.125 117 A CA -0.905 51.036 52.037 -0.159 0.000 0.799 117 A CB 1.160 19.768 19.000 -0.652 0.000 1.293 117 A HN 0.789 nan 8.150 nan 0.000 0.452 118 I N 0.784 121.309 120.570 -0.075 0.000 2.562 118 I HA 0.359 4.529 4.170 -0.000 0.000 0.301 118 I C -0.889 175.208 176.117 -0.032 0.000 1.003 118 I CA -0.491 60.787 61.300 -0.037 0.000 1.127 118 I CB 1.787 39.776 38.000 -0.019 0.000 1.304 118 I HN 0.442 nan 8.210 nan 0.000 0.446 119 L N 7.108 128.324 121.223 -0.011 0.000 2.298 119 L HA 0.423 4.763 4.340 -0.000 0.000 0.284 119 L C -2.280 174.628 176.870 0.063 0.000 1.013 119 L CA -1.831 53.039 54.840 0.051 0.000 0.824 119 L CB 1.502 43.560 42.059 -0.001 0.000 1.221 119 L HN 0.283 nan 8.230 nan 0.000 0.418 120 P HA 0.061 nan 4.420 nan 0.000 0.270 120 P C 0.106 177.489 177.300 0.138 0.000 1.242 120 P CA -0.088 63.057 63.100 0.074 0.000 0.768 120 P CB 1.226 32.954 31.700 0.045 0.000 0.820 121 T N 1.991 116.589 114.554 0.074 0.000 3.178 121 T HA 0.616 4.966 4.350 -0.000 0.000 0.184 121 T C 0.772 175.513 174.700 0.069 0.000 0.752 121 T CA 0.498 62.652 62.100 0.089 0.000 2.066 121 T CB -0.371 68.489 68.868 -0.013 0.000 2.261 121 T HN 0.548 nan 8.240 nan 0.000 0.422 122 G N -1.368 107.446 108.800 0.023 0.000 2.315 122 G HA2 0.534 4.494 3.960 -0.000 0.000 0.294 122 G HA3 0.534 4.494 3.960 -0.000 0.000 0.294 122 G C 0.111 175.008 174.900 -0.004 0.000 1.300 122 G CA -0.060 45.049 45.100 0.015 0.000 0.843 122 G HN 1.601 nan 8.290 nan 0.000 0.527 123 G N -0.759 108.039 108.800 -0.003 0.000 2.914 123 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.254 123 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.254 123 G C 0.582 175.467 174.900 -0.025 0.000 1.449 123 G CA 1.031 46.126 45.100 -0.009 0.000 0.925 123 G HN 1.115 nan 8.290 nan 0.000 0.555 124 E N 0.238 120.424 120.200 -0.024 0.000 2.170 124 E HA 0.399 4.749 4.350 -0.000 0.000 0.191 124 E C 2.046 178.603 176.600 -0.072 0.000 0.981 124 E CA 0.789 57.171 56.400 -0.030 0.000 0.830 124 E CB -0.055 29.643 29.700 -0.003 0.000 0.775 124 E HN 1.032 nan 8.360 nan 0.000 0.470 125 A N 0.770 123.506 122.820 -0.140 0.000 2.483 125 A HA 0.265 4.585 4.320 -0.000 0.000 0.238 125 A C -0.226 177.209 177.584 -0.248 0.000 1.070 125 A CA 0.006 51.867 52.037 -0.293 0.000 0.770 125 A CB 0.007 18.577 19.000 -0.717 0.000 1.008 125 A HN 0.094 nan 8.150 nan 0.000 0.497 126 I N 0.707 121.142 120.570 -0.226 0.000 2.493 126 I HA 0.592 4.762 4.170 -0.000 0.000 0.298 126 I C 0.545 176.562 176.117 -0.168 0.000 0.998 126 I CA 0.116 61.327 61.300 -0.149 0.000 1.137 126 I CB 1.827 39.780 38.000 -0.078 0.000 1.310 126 I HN 0.720 nan 8.210 nan 0.000 0.445 127 A N 6.077 128.819 122.820 -0.130 0.000 2.355 127 A HA 1.024 5.344 4.320 -0.000 0.000 0.324 127 A C -0.518 177.028 177.584 -0.064 0.000 1.117 127 A CA -0.652 51.313 52.037 -0.119 0.000 0.785 127 A CB 1.330 20.231 19.000 -0.165 0.000 1.254 127 A HN 0.817 nan 8.150 nan 0.000 0.453 128 R N 0.906 121.384 120.500 -0.036 0.000 2.663 128 R HA 0.611 4.950 4.340 -0.000 0.000 0.267 128 R C -2.125 174.203 176.300 0.046 0.000 1.038 128 R CA -0.853 55.248 56.100 0.002 0.000 0.886 128 R CB 0.891 31.208 30.300 0.028 0.000 1.249 128 R HN 0.443 nan 8.270 nan 0.000 0.463 129 L N 2.859 124.127 121.223 0.074 0.000 2.255 129 L HA 0.407 4.747 4.340 -0.000 0.000 0.289 129 L C -0.496 176.658 176.870 0.474 0.000 1.046 129 L CA -0.928 54.034 54.840 0.202 0.000 0.816 129 L CB 1.251 43.345 42.059 0.058 0.000 1.197 129 L HN 0.402 nan 8.230 nan 0.000 0.427 130 L N 3.839 125.288 121.223 0.376 0.000 2.282 130 L HA 0.362 4.702 4.340 -0.000 0.000 0.288 130 L C -0.671 176.369 176.870 0.284 0.000 1.033 130 L CA -0.121 54.921 54.840 0.336 0.000 0.807 130 L CB 1.921 44.063 42.059 0.139 0.000 1.209 130 L HN 0.682 nan 8.230 nan 0.000 0.423 131 W N 7.424 128.665 121.300 -0.099 0.000 2.349 131 W HA 0.463 5.123 4.660 -0.000 0.000 0.309 131 W C -1.274 175.109 176.519 -0.227 0.000 1.083 131 W CA -0.699 56.424 57.345 -0.371 0.000 1.224 131 W CB 1.314 30.139 29.460 -1.058 0.000 1.256 131 W HN 0.331 nan 8.180 nan 0.000 0.461 132 I N 9.461 129.939 120.570 -0.154 0.000 2.411 132 I HA 0.209 4.379 4.170 -0.000 0.000 0.284 132 I C -1.789 174.231 176.117 -0.162 0.000 1.012 132 I CA -2.201 59.051 61.300 -0.080 0.000 1.119 132 I CB 1.619 39.560 38.000 -0.098 0.000 1.261 132 I HN 0.101 nan 8.210 nan 0.000 0.448 133 P HA -0.080 nan 4.420 nan 0.000 0.277 133 P C 1.115 178.380 177.300 -0.059 0.000 1.309 133 P CA 0.299 63.400 63.100 0.002 0.000 0.908 133 P CB 0.480 32.225 31.700 0.075 0.000 1.178 134 G N -1.333 107.453 108.800 -0.023 0.000 2.394 134 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.215 134 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.215 134 G C 1.401 176.295 174.900 -0.009 0.000 1.165 134 G CA 1.029 46.114 45.100 -0.026 0.000 0.784 134 G HN 0.612 nan 8.290 nan 0.000 0.535 135 G N -0.761 108.039 108.800 0.001 0.000 2.865 135 G HA2 0.177 4.137 3.960 -0.000 0.000 0.204 135 G HA3 0.177 4.137 3.960 -0.000 0.000 0.204 135 G C 0.609 175.513 174.900 0.006 0.000 1.140 135 G CA 0.078 45.181 45.100 0.006 0.000 0.842 135 G HN 0.410 nan 8.290 nan 0.000 0.631 136 Q N 0.938 120.741 119.800 0.005 0.000 3.089 136 Q HA 0.223 4.563 4.340 -0.000 0.000 0.398 136 Q C 0.179 176.177 176.000 -0.003 0.000 1.125 136 Q CA 0.366 56.171 55.803 0.003 0.000 1.180 136 Q CB 0.287 29.030 28.738 0.007 0.000 1.134 136 Q HN 0.498 nan 8.270 nan 0.000 0.478 137 A N 3.201 126.018 122.820 -0.005 0.000 2.295 137 A HA 0.614 4.934 4.320 -0.000 0.000 0.318 137 A C -0.763 176.804 177.584 -0.028 0.000 1.134 137 A CA -0.778 51.251 52.037 -0.013 0.000 0.827 137 A CB 1.129 20.128 19.000 -0.001 0.000 1.136 137 A HN 0.552 nan 8.150 nan 0.000 0.493 138 V N 2.951 122.833 119.914 -0.054 0.000 2.834 138 V HA 0.276 4.396 4.120 -0.000 0.000 0.301 138 V C -1.430 174.635 176.094 -0.048 0.000 1.066 138 V CA -0.951 61.308 62.300 -0.067 0.000 1.052 138 V CB 0.462 32.206 31.823 -0.132 0.000 1.021 138 V HN 0.959 nan 8.190 nan 0.000 0.480 139 P HA 0.189 nan 4.420 nan 0.000 0.270 139 P C -0.476 176.802 177.300 -0.037 0.000 1.221 139 P CA 0.087 63.168 63.100 -0.032 0.000 0.788 139 P CB 0.227 31.911 31.700 -0.027 0.000 0.904 140 D N -1.869 118.510 120.400 -0.035 0.000 2.373 140 D HA 0.590 5.230 4.640 -0.000 0.000 0.227 140 D C 0.299 176.563 176.300 -0.060 0.000 1.091 140 D CA 0.359 54.334 54.000 -0.042 0.000 0.840 140 D CB 0.066 40.849 40.800 -0.029 0.000 1.060 140 D HN 0.934 nan 8.370 nan 0.000 0.502 141 H N -1.386 117.627 119.070 -0.095 0.000 2.876 141 H HA 0.888 5.444 4.556 -0.000 0.000 0.284 141 H C 0.085 175.251 175.328 -0.269 0.000 1.445 141 H CA -0.443 55.523 56.048 -0.137 0.000 1.141 141 H CB 1.106 30.799 29.762 -0.115 0.000 1.816 141 H HN 1.174 nan 8.280 nan 0.000 0.511 142 G N -0.785 107.830 108.800 -0.309 0.000 2.600 142 G HA2 0.601 4.561 3.960 -0.000 0.000 0.303 142 G HA3 0.601 4.561 3.960 -0.000 0.000 0.303 142 G C -1.475 173.110 174.900 -0.525 0.000 1.253 142 G CA -0.345 44.457 45.100 -0.497 0.000 0.974 142 G HN 1.250 nan 8.290 nan 0.000 0.483 143 H N -2.193 116.880 119.070 0.005 0.000 2.658 143 H HA 0.645 5.201 4.556 -0.000 0.000 0.337 143 H C 0.560 175.897 175.328 0.016 0.000 1.009 143 H CA -0.740 55.315 56.048 0.012 0.000 1.231 143 H CB 0.605 30.376 29.762 0.015 0.000 1.508 143 H HN 0.655 nan 8.280 nan 0.000 0.517 144 R N 2.300 122.870 120.500 0.118 0.000 4.559 144 R HA 0.546 4.886 4.340 -0.000 0.000 0.177 144 R C 0.602 176.956 176.300 0.091 0.000 1.875 144 R CA 0.272 56.421 56.100 0.082 0.000 1.509 144 R CB -1.531 28.800 30.300 0.052 0.000 1.395 144 R HN 1.250 nan 8.270 nan 0.000 0.830 145 G N -0.449 108.413 108.800 0.104 0.000 2.362 145 G HA2 0.316 4.276 3.960 -0.000 0.000 0.288 145 G HA3 0.316 4.276 3.960 -0.000 0.000 0.288 145 G C -1.613 173.315 174.900 0.046 0.000 1.305 145 G CA -0.462 44.685 45.100 0.079 0.000 0.910 145 G HN 0.787 nan 8.290 nan 0.000 0.518 146 L N 0.954 122.192 121.223 0.025 0.000 2.367 146 L HA 0.696 5.036 4.340 -0.000 0.000 0.275 146 L C 0.411 177.282 176.870 0.001 0.000 1.129 146 L CA -0.017 54.784 54.840 -0.065 0.000 0.839 146 L CB 1.083 43.007 42.059 -0.226 0.000 1.133 146 L HN 0.692 nan 8.230 nan 0.000 0.453 147 E N 5.464 125.589 120.200 -0.125 0.000 2.218 147 E HA 0.416 4.766 4.350 -0.000 0.000 0.263 147 E C -1.774 174.774 176.600 -0.088 0.000 0.879 147 E CA -0.624 55.715 56.400 -0.102 0.000 0.762 147 E CB 1.089 30.560 29.700 -0.382 0.000 1.166 147 E HN 0.665 nan 8.360 nan 0.000 0.415 148 L N 4.075 125.321 121.223 0.040 0.000 2.287 148 L HA 0.450 4.790 4.340 -0.000 0.000 0.287 148 L C -0.680 176.176 176.870 -0.023 0.000 1.022 148 L CA -0.603 54.236 54.840 -0.002 0.000 0.814 148 L CB 1.876 43.991 42.059 0.094 0.000 1.217 148 L HN 0.588 nan 8.230 nan 0.000 0.420 149 T N 4.088 118.589 114.554 -0.088 0.000 2.864 149 T HA 0.456 4.806 4.350 -0.000 0.000 0.310 149 T C -0.526 174.130 174.700 -0.075 0.000 1.040 149 T CA -0.411 61.648 62.100 -0.069 0.000 0.977 149 T CB 1.592 70.409 68.868 -0.084 0.000 0.976 149 T HN 0.271 nan 8.240 nan 0.000 0.459 150 L N 4.326 125.540 121.223 -0.015 0.000 2.331 150 L HA 0.843 5.183 4.340 -0.000 0.000 0.275 150 L C -0.744 176.161 176.870 0.059 0.000 1.022 150 L CA -0.546 54.299 54.840 0.008 0.000 0.812 150 L CB 1.352 43.434 42.059 0.039 0.000 1.257 150 L HN 0.396 nan 8.230 nan 0.000 0.435 151 V N 5.374 125.334 119.914 0.077 0.000 2.713 151 V HA 0.359 4.479 4.120 -0.000 0.000 0.307 151 V C 0.727 176.868 176.094 0.079 0.000 1.052 151 V CA -0.355 62.005 62.300 0.099 0.000 0.967 151 V CB 1.542 33.423 31.823 0.097 0.000 1.019 151 V HN 0.889 nan 8.190 nan 0.000 0.459 152 L N 1.402 122.663 121.223 0.065 0.000 2.803 152 L HA 0.416 4.756 4.340 -0.000 0.000 0.246 152 L C 0.445 177.332 176.870 0.029 0.000 1.100 152 L CA 0.381 55.253 54.840 0.054 0.000 0.919 152 L CB 0.604 42.703 42.059 0.066 0.000 1.285 152 L HN 0.686 nan 8.230 nan 0.000 0.522 153 Q N -0.196 119.606 119.800 0.004 0.000 2.327 153 Q HA 0.474 4.814 4.340 -0.000 0.000 0.265 153 Q C -0.247 175.728 176.000 -0.041 0.000 0.993 153 Q CA 0.316 56.102 55.803 -0.029 0.000 0.885 153 Q CB 2.295 30.990 28.738 -0.070 0.000 1.379 153 Q HN 0.174 nan 8.270 nan 0.000 0.408 154 G N 2.039 110.823 108.800 -0.028 0.000 2.496 154 G HA2 0.213 4.173 3.960 -0.000 0.000 0.243 154 G HA3 0.213 4.173 3.960 -0.000 0.000 0.243 154 G C -0.697 174.209 174.900 0.010 0.000 1.176 154 G CA -0.240 44.847 45.100 -0.021 0.000 0.940 154 G HN 1.643 nan 8.290 nan 0.000 0.573 155 A N -1.539 121.306 122.820 0.042 0.000 2.490 155 A HA 0.976 5.296 4.320 -0.000 0.000 0.292 155 A C -1.008 176.682 177.584 0.177 0.000 1.047 155 A CA 0.466 52.535 52.037 0.054 0.000 0.632 155 A CB 0.542 19.532 19.000 -0.018 0.000 1.323 155 A HN 2.566 nan 8.150 nan 0.000 0.448 156 F N -2.694 117.302 119.950 0.076 0.000 2.672 156 F HA 0.845 5.372 4.527 -0.000 0.000 0.311 156 F C -0.319 175.561 175.800 0.133 0.000 1.113 156 F CA -0.073 57.977 58.000 0.082 0.000 0.996 156 F CB 0.407 39.449 39.000 0.070 0.000 1.286 156 F HN 1.240 nan 8.300 nan 0.000 0.441 162 R N -0.467 119.579 120.500 -0.757 0.000 2.711 162 R HA 0.781 5.121 4.340 -0.000 0.000 0.284 162 R C -1.693 173.923 176.300 -1.140 0.000 0.968 162 R CA -0.550 55.112 56.100 -0.729 0.000 0.924 162 R CB 1.109 31.213 30.300 -0.328 0.000 1.162 162 R HN 0.468 nan 8.270 nan 0.000 0.465 163 F N 2.568 122.200 119.950 -0.529 0.000 2.577 163 F HA 0.471 4.998 4.527 -0.000 0.000 0.344 163 F C 0.611 176.177 175.800 -0.391 0.000 1.145 163 F CA -0.607 57.042 58.000 -0.585 0.000 0.996 163 F CB 2.154 40.498 39.000 -1.092 0.000 1.248 163 F HN 0.706 nan 8.300 nan 0.000 0.447 164 G N 0.858 109.625 108.800 -0.054 0.000 2.795 164 G HA2 0.643 4.603 3.960 -0.000 0.000 0.267 164 G HA3 0.643 4.603 3.960 -0.000 0.000 0.267 164 G C -0.648 174.265 174.900 0.022 0.000 1.362 164 G CA -0.957 44.131 45.100 -0.020 0.000 1.048 164 G HN 0.781 nan 8.290 nan 0.000 0.547 165 A N -1.258 121.575 122.820 0.021 0.000 2.563 165 A HA 0.452 4.772 4.320 -0.000 0.000 0.256 165 A C 1.663 179.281 177.584 0.057 0.000 1.056 165 A CA 1.601 53.660 52.037 0.035 0.000 0.775 165 A CB -0.961 18.052 19.000 0.022 0.000 0.973 165 A HN 2.594 nan 8.150 nan 0.000 0.516 166 G N 2.135 110.985 108.800 0.083 0.000 2.253 166 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.251 166 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.251 166 G C 0.122 175.151 174.900 0.214 0.000 0.998 166 G CA 0.320 45.500 45.100 0.133 0.000 0.621 166 G HN 0.812 nan 8.290 nan 0.000 0.524 167 D N 0.393 120.878 120.400 0.142 0.000 2.372 167 D HA 0.494 5.134 4.640 -0.000 0.000 0.243 167 D C 0.159 176.490 176.300 0.052 0.000 1.121 167 D CA 0.251 54.334 54.000 0.138 0.000 0.898 167 D CB 1.665 42.589 40.800 0.206 0.000 1.202 167 D HN 0.375 nan 8.370 nan 0.000 0.428 168 I N 1.186 121.715 120.570 -0.068 0.000 2.569 168 I HA 0.204 4.374 4.170 -0.000 0.000 0.296 168 I C 0.122 176.131 176.117 -0.180 0.000 1.028 168 I CA -0.285 60.908 61.300 -0.178 0.000 1.082 168 I CB 1.474 39.265 38.000 -0.348 0.000 1.264 168 I HN 0.478 nan 8.210 nan 0.000 0.429 169 E N 7.601 127.606 120.200 -0.325 0.000 3.934 169 E HA 0.499 4.849 4.350 -0.000 0.000 0.107 169 E C -1.010 175.386 176.600 -0.340 0.000 1.257 169 E CA -0.256 55.870 56.400 -0.456 0.000 0.763 169 E CB 1.692 30.550 29.700 -1.403 0.000 1.941 169 E HN 0.561 nan 8.360 nan 0.000 0.517 180 V N 0.784 120.770 119.914 0.119 0.000 2.487 180 V HA 0.626 4.746 4.120 -0.000 0.000 0.298 180 V C 0.328 176.507 176.094 0.143 0.000 1.028 180 V CA -0.282 62.051 62.300 0.055 0.000 0.860 180 V CB 1.233 33.103 31.823 0.078 0.000 0.991 180 V HN 0.864 nan 8.190 nan 0.000 0.427 181 A N 4.178 127.038 122.820 0.066 0.000 2.473 181 A HA 0.529 4.849 4.320 -0.000 0.000 0.282 181 A C 0.764 178.392 177.584 0.075 0.000 1.163 181 A CA 0.513 52.611 52.037 0.101 0.000 0.827 181 A CB -0.394 18.621 19.000 0.025 0.000 1.098 181 A HN 1.232 nan 8.150 nan 0.000 0.515 182 E N 1.625 121.881 120.200 0.092 0.000 2.465 182 E HA 0.427 4.777 4.350 -0.000 0.000 0.260 182 E C 0.809 177.422 176.600 0.020 0.000 0.980 182 E CA 0.349 56.777 56.400 0.046 0.000 0.927 182 E CB -0.222 29.500 29.700 0.035 0.000 0.934 182 E HN 1.524 nan 8.360 nan 0.000 0.459 183 R N 0.286 120.793 120.500 0.012 0.000 2.861 183 R HA 0.604 4.944 4.340 -0.000 0.000 0.268 183 R C 1.673 177.971 176.300 -0.004 0.000 1.027 183 R CA 1.178 57.280 56.100 0.003 0.000 1.163 183 R CB -0.191 30.111 30.300 0.004 0.000 1.060 183 R HN 2.339 nan 8.270 nan 0.000 0.483 184 G N -2.389 106.407 108.800 -0.008 0.000 2.261 184 G HA2 0.373 4.333 3.960 -0.000 0.000 0.228 184 G HA3 0.373 4.333 3.960 -0.000 0.000 0.228 184 G C 0.058 174.947 174.900 -0.019 0.000 2.090 184 G CA 0.491 45.585 45.100 -0.011 0.000 1.588 184 G HN 2.148 nan 8.290 nan 0.000 0.520 185 L N 0.640 121.843 121.223 -0.033 0.000 2.386 185 L HA 0.843 5.183 4.340 -0.000 0.000 0.271 185 L C -0.198 176.611 176.870 -0.103 0.000 0.993 185 L CA -0.244 54.562 54.840 -0.056 0.000 0.819 185 L CB 0.943 42.971 42.059 -0.052 0.000 1.294 185 L HN 0.459 nan 8.230 nan 0.000 0.414 186 D N 1.454 121.755 120.400 -0.165 0.000 2.531 186 D HA 0.235 4.875 4.640 -0.000 0.000 0.239 186 D C 0.362 176.452 176.300 -0.350 0.000 1.144 186 D CA 0.687 54.504 54.000 -0.305 0.000 0.869 186 D CB 0.906 41.394 40.800 -0.520 0.000 1.160 186 D HN 0.886 nan 8.370 nan 0.000 0.484 187 C N 6.090 125.234 119.300 -0.259 0.000 2.383 187 C HA 0.350 4.810 4.460 -0.000 0.000 0.350 187 C C -0.023 174.830 174.990 -0.229 0.000 1.173 187 C CA -0.809 58.115 59.018 -0.155 0.000 1.645 187 C CB -2.047 25.695 27.740 0.004 0.000 2.221 187 C HN 0.426 nan 8.230 nan 0.000 0.528 188 I N 6.667 127.096 120.570 -0.235 0.000 2.331 188 I HA 0.399 4.569 4.170 -0.000 0.000 0.292 188 I C 0.420 176.546 176.117 0.016 0.000 0.998 188 I CA -0.056 61.150 61.300 -0.156 0.000 1.267 188 I CB 0.622 38.534 38.000 -0.147 0.000 1.386 188 I HN 0.558 nan 8.210 nan 0.000 0.476 189 C N 5.661 125.006 119.300 0.074 0.000 2.822 189 C HA 0.679 5.139 4.460 -0.000 0.000 0.341 189 C C -0.430 174.624 174.990 0.106 0.000 1.301 189 C CA -0.688 58.386 59.018 0.092 0.000 1.706 189 C CB 1.966 29.755 27.740 0.080 0.000 2.178 189 C HN 0.603 nan 8.230 nan 0.000 0.481 190 L N 2.111 123.377 121.223 0.073 0.000 2.343 190 L HA 0.783 5.123 4.340 -0.000 0.000 0.278 190 L C -0.147 176.739 176.870 0.026 0.000 0.996 190 L CA -0.136 54.734 54.840 0.050 0.000 0.831 190 L CB 0.677 42.755 42.059 0.032 0.000 1.232 190 L HN 0.883 nan 8.230 nan 0.000 0.413 191 A N 4.157 126.987 122.820 0.018 0.000 2.355 191 A HA 1.006 5.326 4.320 -0.000 0.000 0.324 191 A C -1.001 176.573 177.584 -0.017 0.000 1.117 191 A CA -0.082 51.958 52.037 0.005 0.000 0.785 191 A CB 1.602 20.605 19.000 0.005 0.000 1.254 191 A HN 1.183 nan 8.150 nan 0.000 0.453 192 A N 1.163 123.983 122.820 -0.001 0.000 2.408 192 A HA 0.769 5.089 4.320 -0.000 0.000 0.295 192 A C -0.382 177.203 177.584 0.001 0.000 1.040 192 A CA -0.382 51.604 52.037 -0.085 0.000 0.707 192 A CB 1.169 20.097 19.000 -0.121 0.000 1.235 192 A HN 0.898 nan 8.150 nan 0.000 0.418 193 T N 1.068 115.558 114.554 -0.107 0.000 2.887 193 T HA 0.757 5.107 4.350 -0.000 0.000 0.288 193 T C 0.220 174.968 174.700 0.081 0.000 1.021 193 T CA 0.871 63.001 62.100 0.049 0.000 1.000 193 T CB 1.211 70.106 68.868 0.045 0.000 1.034 193 T HN 2.081 nan 8.240 nan 0.000 0.467 194 D N 0.000 120.579 120.400 0.298 0.000 6.856 194 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 194 D CA 0.000 54.167 54.000 0.279 0.000 0.868 194 D CB 0.000 40.879 40.800 0.131 0.000 0.688 194 D HN 0.000 nan 8.370 nan 0.000 0.683