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 1so5_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLPMLQVALD NQTMDSAYET TRLIAEEVDI IEVGTILCVG EGVRAVRDLK DATA SEQUENCE ALYPHKIVLA DAKIADAGKI LSRMCFEANA DWVTVICCAD INTAKGALDV DATA SEQUENCE AKEFNGDVQI QLTGYWTWEQ AQQWRDAGIG QVVYHRSRDA QAAGVAWGEA DATA SEQUENCE DITAIKRLSD MGFKVTVTGG LALEDLPLFK GIPIHVFIAG RSIRDAASPV DATA SEQUENCE EAARQFKRSI AELWG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.626 174.600 0.043 0.000 1.055 2 S CA 0.000 58.240 58.200 0.067 0.000 1.107 2 S CB 0.000 63.231 63.200 0.052 0.000 0.593 3 L N 2.397 123.641 121.223 0.035 0.000 2.453 3 L HA 0.305 4.645 4.340 -0.001 0.000 0.272 3 L C -2.099 174.675 176.870 -0.160 0.000 1.182 3 L CA -1.383 53.447 54.840 -0.017 0.000 0.858 3 L CB 0.258 42.344 42.059 0.044 0.000 1.120 3 L HN 0.436 nan 8.230 nan 0.000 0.474 4 P HA 0.024 nan 4.420 nan 0.000 0.264 4 P C -0.270 176.905 177.300 -0.208 0.000 1.183 4 P CA 0.470 63.318 63.100 -0.420 0.000 0.763 4 P CB 0.471 31.747 31.700 -0.708 0.000 0.807 5 M N 2.186 121.654 119.600 -0.220 0.000 2.197 5 M HA 0.299 4.778 4.480 -0.001 0.000 0.305 5 M C 0.104 176.341 176.300 -0.105 0.000 1.162 5 M CA -0.496 54.716 55.300 -0.147 0.000 1.099 5 M CB 0.308 32.799 32.600 -0.181 0.000 1.430 5 M HN 0.157 nan 8.290 nan 0.000 0.481 6 L N 1.623 122.799 121.223 -0.078 0.000 2.313 6 L HA 0.396 4.736 4.340 -0.001 0.000 0.283 6 L C -0.835 175.963 176.870 -0.120 0.000 1.013 6 L CA 0.022 54.816 54.840 -0.077 0.000 0.816 6 L CB 1.596 43.618 42.059 -0.061 0.000 1.236 6 L HN 0.681 nan 8.230 nan 0.000 0.419 7 Q N 3.647 123.369 119.800 -0.130 0.000 2.340 7 Q HA 0.565 4.905 4.340 -0.001 0.000 0.268 7 Q C -1.828 174.079 176.000 -0.155 0.000 1.031 7 Q CA -0.691 55.031 55.803 -0.136 0.000 0.804 7 Q CB 2.391 31.070 28.738 -0.098 0.000 1.286 7 Q HN 0.601 nan 8.270 nan 0.000 0.448 8 V N 3.265 123.086 119.914 -0.155 0.000 2.407 8 V HA 0.727 4.847 4.120 -0.001 0.000 0.278 8 V C -0.664 175.357 176.094 -0.122 0.000 1.037 8 V CA -0.223 61.988 62.300 -0.148 0.000 0.900 8 V CB 1.102 32.840 31.823 -0.143 0.000 0.983 8 V HN 0.887 nan 8.190 nan 0.000 0.459 9 A N 7.603 130.357 122.820 -0.108 0.000 2.269 9 A HA 0.611 4.930 4.320 -0.001 0.000 0.302 9 A C -0.233 177.305 177.584 -0.077 0.000 1.266 9 A CA -0.454 51.529 52.037 -0.090 0.000 0.894 9 A CB 0.011 18.960 19.000 -0.085 0.000 1.147 9 A HN 0.903 nan 8.150 nan 0.000 0.537 10 L N 3.362 124.541 121.223 -0.074 0.000 2.389 10 L HA 0.209 4.548 4.340 -0.001 0.000 0.265 10 L C -0.358 176.474 176.870 -0.063 0.000 1.167 10 L CA -0.258 54.544 54.840 -0.064 0.000 1.045 10 L CB 0.185 42.209 42.059 -0.059 0.000 1.351 10 L HN 0.570 nan 8.230 nan 0.000 0.419 11 D N 2.026 122.393 120.400 -0.055 0.000 3.110 11 D HA 0.160 4.800 4.640 -0.001 0.000 0.254 11 D C -0.035 176.238 176.300 -0.045 0.000 1.283 11 D CA 0.133 54.104 54.000 -0.049 0.000 0.944 11 D CB 0.278 41.055 40.800 -0.038 0.000 1.066 11 D HN 0.452 nan 8.370 nan 0.000 0.496 12 N N 0.339 119.005 118.700 -0.057 0.000 2.466 12 N HA 0.158 4.897 4.740 -0.001 0.000 0.294 12 N C 1.046 176.517 175.510 -0.065 0.000 1.129 12 N CA -0.394 52.620 53.050 -0.060 0.000 0.931 12 N CB 1.884 40.324 38.487 -0.078 0.000 1.193 12 N HN 0.109 nan 8.380 nan 0.000 0.500 13 Q N -0.347 119.418 119.800 -0.059 0.000 2.398 13 Q HA 0.031 4.370 4.340 -0.001 0.000 0.204 13 Q C 0.218 176.176 176.000 -0.071 0.000 0.932 13 Q CA 0.693 56.462 55.803 -0.057 0.000 0.916 13 Q CB 0.380 29.093 28.738 -0.042 0.000 1.024 13 Q HN 0.690 nan 8.270 nan 0.000 0.504 14 T N -3.846 110.653 114.554 -0.091 0.000 2.896 14 T HA 0.329 4.678 4.350 -0.001 0.000 0.297 14 T C 0.746 175.330 174.700 -0.193 0.000 1.108 14 T CA -0.831 61.200 62.100 -0.115 0.000 1.004 14 T CB 1.315 70.129 68.868 -0.089 0.000 1.159 14 T HN -0.265 nan 8.240 nan 0.000 0.499 15 M N 1.942 121.388 119.600 -0.256 0.000 2.108 15 M HA -0.063 4.417 4.480 -0.001 0.000 0.261 15 M C 2.086 177.957 176.300 -0.716 0.000 1.066 15 M CA 1.787 56.764 55.300 -0.537 0.000 1.107 15 M CB -1.411 30.899 32.600 -0.483 0.000 1.356 15 M HN 0.926 nan 8.290 nan 0.000 0.406 16 D N -1.508 118.692 120.400 -0.333 0.000 2.144 16 D HA -0.132 4.507 4.640 -0.001 0.000 0.199 16 D C 1.991 178.232 176.300 -0.098 0.000 0.984 16 D CA 1.685 55.599 54.000 -0.143 0.000 0.834 16 D CB -0.520 40.269 40.800 -0.019 0.000 0.955 16 D HN 0.329 nan 8.370 nan 0.000 0.465 17 S N 0.613 116.244 115.700 -0.116 0.000 2.356 17 S HA -0.083 4.386 4.470 -0.001 0.000 0.223 17 S C 2.268 176.824 174.600 -0.073 0.000 1.032 17 S CA 1.642 59.800 58.200 -0.070 0.000 1.005 17 S CB -0.469 62.692 63.200 -0.064 0.000 0.867 17 S HN 0.433 nan 8.310 nan 0.000 0.449 18 A N 0.443 123.170 122.820 -0.155 0.000 1.908 18 A HA -0.069 4.250 4.320 -0.001 0.000 0.218 18 A C 1.976 179.580 177.584 0.033 0.000 1.181 18 A CA 1.770 53.740 52.037 -0.111 0.000 0.627 18 A CB -1.130 17.752 19.000 -0.195 0.000 0.818 18 A HN 0.691 nan 8.150 nan 0.000 0.445 19 Y N 0.300 120.615 120.300 0.025 0.000 2.352 19 Y HA -0.085 4.465 4.550 -0.001 0.000 0.292 19 Y C 2.256 178.176 175.900 0.034 0.000 1.136 19 Y CA 0.702 58.830 58.100 0.047 0.000 1.227 19 Y CB -0.880 37.604 38.460 0.041 0.000 0.991 19 Y HN 0.497 nan 8.280 nan 0.000 0.545 20 E N -0.791 119.504 120.200 0.157 0.000 2.160 20 E HA -0.161 4.188 4.350 -0.001 0.000 0.195 20 E C 1.866 178.506 176.600 0.067 0.000 0.991 20 E CA 1.738 58.192 56.400 0.089 0.000 0.810 20 E CB -0.102 29.628 29.700 0.049 0.000 0.742 20 E HN 0.380 nan 8.360 nan 0.000 0.466 21 T N -0.108 114.482 114.554 0.059 0.000 2.814 21 T HA -0.106 4.244 4.350 -0.001 0.000 0.254 21 T C 2.215 176.932 174.700 0.029 0.000 1.037 21 T CA 1.631 63.748 62.100 0.029 0.000 1.143 21 T CB -0.309 68.561 68.868 0.003 0.000 0.866 21 T HN 0.371 nan 8.240 nan 0.000 0.431 22 T N 2.133 116.730 114.554 0.071 0.000 2.915 22 T HA -0.135 4.214 4.350 -0.001 0.000 0.269 22 T C 1.967 176.691 174.700 0.040 0.000 1.071 22 T CA 1.024 63.131 62.100 0.012 0.000 1.132 22 T CB -0.423 68.492 68.868 0.077 0.000 0.878 22 T HN 0.563 nan 8.240 nan 0.000 0.479 23 R N 1.045 121.611 120.500 0.111 0.000 2.189 23 R HA 0.144 4.483 4.340 -0.001 0.000 0.223 23 R C 2.150 178.479 176.300 0.049 0.000 1.092 23 R CA 1.051 57.209 56.100 0.096 0.000 0.989 23 R CB -0.739 29.611 30.300 0.083 0.000 0.876 23 R HN 0.388 nan 8.270 nan 0.000 0.457 24 L N 0.457 121.696 121.223 0.027 0.000 2.168 24 L HA 0.122 4.462 4.340 -0.001 0.000 0.203 24 L C 1.576 178.438 176.870 -0.013 0.000 1.078 24 L CA 0.445 55.291 54.840 0.011 0.000 0.780 24 L CB -0.021 42.045 42.059 0.012 0.000 0.939 24 L HN 0.291 nan 8.230 nan 0.000 0.451 25 I N -4.198 116.345 120.570 -0.044 0.000 4.240 25 I HA 0.386 4.555 4.170 -0.001 0.000 0.331 25 I C 1.953 177.990 176.117 -0.133 0.000 1.381 25 I CA -0.113 61.145 61.300 -0.069 0.000 1.136 25 I CB -0.596 37.366 38.000 -0.063 0.000 1.137 25 I HN -0.100 nan 8.210 nan 0.000 0.411 26 A N 1.039 123.736 122.820 -0.204 0.000 1.948 26 A HA -0.118 4.202 4.320 -0.001 0.000 0.220 26 A C 1.965 179.415 177.584 -0.222 0.000 1.177 26 A CA 1.838 53.639 52.037 -0.393 0.000 0.636 26 A CB -0.458 18.077 19.000 -0.774 0.000 0.815 26 A HN 0.455 nan 8.150 nan 0.000 0.449 27 E N -0.279 119.865 120.200 -0.093 0.000 2.479 27 E HA 0.027 4.376 4.350 -0.001 0.000 0.193 27 E C 0.716 177.300 176.600 -0.026 0.000 1.049 27 E CA 0.140 56.529 56.400 -0.019 0.000 0.870 27 E CB 0.171 29.890 29.700 0.031 0.000 0.944 27 E HN 0.633 nan 8.360 nan 0.000 0.492 28 E N 0.244 120.415 120.200 -0.049 0.000 2.481 28 E HA 0.063 4.412 4.350 -0.001 0.000 0.198 28 E C 0.971 177.543 176.600 -0.048 0.000 1.027 28 E CA 0.027 56.407 56.400 -0.033 0.000 0.900 28 E CB 1.000 30.686 29.700 -0.023 0.000 0.993 28 E HN 0.083 nan 8.360 nan 0.000 0.482 29 V N -2.311 117.553 119.914 -0.084 0.000 3.126 29 V HA 0.423 4.543 4.120 -0.001 0.000 0.314 29 V C 0.377 176.403 176.094 -0.113 0.000 1.138 29 V CA -0.813 61.426 62.300 -0.102 0.000 1.034 29 V CB 2.289 34.030 31.823 -0.137 0.000 1.075 29 V HN -0.282 nan 8.190 nan 0.000 0.442 30 D N 0.666 120.994 120.400 -0.120 0.000 2.262 30 D HA 0.283 4.922 4.640 -0.001 0.000 0.212 30 D C 0.331 176.515 176.300 -0.193 0.000 0.964 30 D CA 1.412 55.333 54.000 -0.132 0.000 0.875 30 D CB 0.730 41.460 40.800 -0.117 0.000 0.996 30 D HN 0.540 nan 8.370 nan 0.000 0.497 31 I N 1.087 121.532 120.570 -0.209 0.000 2.498 31 I HA 0.280 4.449 4.170 -0.001 0.000 0.290 31 I C -0.541 175.440 176.117 -0.228 0.000 1.032 31 I CA -0.586 60.555 61.300 -0.266 0.000 1.073 31 I CB 2.952 40.790 38.000 -0.270 0.000 1.251 31 I HN -0.309 nan 8.210 nan 0.000 0.426 32 I N 5.373 125.800 120.570 -0.239 0.000 2.330 32 I HA 0.260 4.429 4.170 -0.001 0.000 0.289 32 I C 0.058 176.082 176.117 -0.154 0.000 1.001 32 I CA -0.370 60.814 61.300 -0.193 0.000 1.193 32 I CB 1.266 39.145 38.000 -0.201 0.000 1.345 32 I HN 0.621 nan 8.210 nan 0.000 0.461 33 E N 6.905 127.031 120.200 -0.123 0.000 2.174 33 E HA 0.311 4.660 4.350 -0.001 0.000 0.282 33 E C -1.195 175.355 176.600 -0.084 0.000 0.992 33 E CA -0.670 55.672 56.400 -0.097 0.000 0.803 33 E CB 1.564 31.213 29.700 -0.085 0.000 1.090 33 E HN 0.349 nan 8.360 nan 0.000 0.396 34 V N 4.988 124.855 119.914 -0.079 0.000 2.387 34 V HA 0.240 4.359 4.120 -0.001 0.000 0.260 34 V C 1.007 177.054 176.094 -0.078 0.000 1.054 34 V CA -0.027 62.229 62.300 -0.073 0.000 0.967 34 V CB 0.502 32.281 31.823 -0.073 0.000 1.036 34 V HN 0.762 nan 8.190 nan 0.000 0.481 35 G N 3.579 112.333 108.800 -0.075 0.000 2.636 35 G HA2 0.250 4.210 3.960 -0.001 0.000 0.246 35 G HA3 0.250 4.210 3.960 -0.001 0.000 0.246 35 G C 1.044 175.900 174.900 -0.073 0.000 1.216 35 G CA 0.129 45.183 45.100 -0.076 0.000 0.854 35 G HN 0.662 nan 8.290 nan 0.000 0.572 36 T N 1.472 115.982 114.554 -0.072 0.000 2.759 36 T HA -0.166 4.184 4.350 -0.001 0.000 0.269 36 T C 2.415 177.082 174.700 -0.055 0.000 1.042 36 T CA 1.261 63.322 62.100 -0.065 0.000 1.140 36 T CB -0.185 68.648 68.868 -0.059 0.000 0.864 36 T HN 0.394 nan 8.240 nan 0.000 0.455 37 I N 0.339 120.878 120.570 -0.050 0.000 2.286 37 I HA -0.130 4.040 4.170 -0.001 0.000 0.248 37 I C 2.242 178.327 176.117 -0.052 0.000 1.115 37 I CA 0.859 62.132 61.300 -0.045 0.000 1.392 37 I CB -0.251 37.726 38.000 -0.038 0.000 1.065 37 I HN 0.167 nan 8.210 nan 0.000 0.418 38 L N 0.005 121.191 121.223 -0.061 0.000 2.131 38 L HA -0.133 4.206 4.340 -0.001 0.000 0.206 38 L C 2.441 179.270 176.870 -0.068 0.000 1.087 38 L CA 1.647 56.445 54.840 -0.070 0.000 0.767 38 L CB -0.520 41.491 42.059 -0.080 0.000 0.917 38 L HN 0.265 nan 8.230 nan 0.000 0.441 39 C N -1.742 117.518 119.300 -0.066 0.000 2.425 39 C HA -0.115 4.345 4.460 -0.001 0.000 0.277 39 C C 2.705 177.661 174.990 -0.056 0.000 1.280 39 C CA 0.960 59.938 59.018 -0.066 0.000 1.744 39 C CB -0.789 26.908 27.740 -0.071 0.000 1.989 39 C HN 0.440 nan 8.230 nan 0.000 0.491 40 V N 0.854 120.737 119.914 -0.051 0.000 2.591 40 V HA 0.014 4.133 4.120 -0.001 0.000 0.249 40 V C 2.543 178.612 176.094 -0.041 0.000 1.053 40 V CA 2.149 64.423 62.300 -0.043 0.000 1.068 40 V CB -1.149 30.651 31.823 -0.038 0.000 0.689 40 V HN 0.647 nan 8.190 nan 0.000 0.462 41 G N -0.771 108.002 108.800 -0.046 0.000 2.394 41 G HA2 -0.120 3.840 3.960 -0.001 0.000 0.215 41 G HA3 -0.120 3.840 3.960 -0.001 0.000 0.215 41 G C 1.410 176.282 174.900 -0.048 0.000 1.165 41 G CA 0.521 45.593 45.100 -0.046 0.000 0.784 41 G HN 0.485 nan 8.290 nan 0.000 0.535 42 E N -0.247 119.920 120.200 -0.054 0.000 2.514 42 E HA 0.266 4.616 4.350 -0.001 0.000 0.215 42 E C 1.363 177.936 176.600 -0.045 0.000 0.946 42 E CA 0.529 56.897 56.400 -0.053 0.000 1.038 42 E CB 1.226 30.885 29.700 -0.069 0.000 1.069 42 E HN 0.411 nan 8.360 nan 0.000 0.503 43 G N 1.018 109.790 108.800 -0.047 0.000 2.741 43 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.222 43 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.222 43 G C 0.655 175.526 174.900 -0.050 0.000 1.364 43 G CA -0.154 44.919 45.100 -0.045 0.000 0.866 43 G HN 0.127 nan 8.290 nan 0.000 0.555 44 V N 1.534 121.418 119.914 -0.051 0.000 3.078 44 V HA -0.080 4.040 4.120 -0.001 0.000 0.265 44 V C 2.912 178.977 176.094 -0.048 0.000 1.122 44 V CA 2.834 65.098 62.300 -0.060 0.000 1.141 44 V CB -0.745 31.038 31.823 -0.067 0.000 0.735 44 V HN 0.858 nan 8.190 nan 0.000 0.498 45 R N 0.775 121.254 120.500 -0.035 0.000 2.159 45 R HA -0.094 4.246 4.340 -0.001 0.000 0.237 45 R C 2.077 178.367 176.300 -0.016 0.000 1.131 45 R CA 1.711 57.799 56.100 -0.021 0.000 0.982 45 R CB -0.902 29.390 30.300 -0.014 0.000 0.868 45 R HN 0.420 nan 8.270 nan 0.000 0.453 46 A N 1.319 124.120 122.820 -0.031 0.000 1.933 46 A HA -0.064 4.255 4.320 -0.001 0.000 0.218 46 A C 2.353 179.929 177.584 -0.013 0.000 1.175 46 A CA 1.579 53.599 52.037 -0.028 0.000 0.628 46 A CB -0.440 18.526 19.000 -0.057 0.000 0.814 46 A HN 0.193 nan 8.150 nan 0.000 0.444 47 V N -0.131 119.760 119.914 -0.038 0.000 2.270 47 V HA -0.238 3.881 4.120 -0.001 0.000 0.245 47 V C 2.611 178.689 176.094 -0.027 0.000 1.043 47 V CA 2.213 64.485 62.300 -0.047 0.000 1.014 47 V CB -0.823 30.945 31.823 -0.091 0.000 0.645 47 V HN 0.672 nan 8.190 nan 0.000 0.447 48 R N 0.108 120.593 120.500 -0.025 0.000 2.096 48 R HA -0.221 4.118 4.340 -0.001 0.000 0.240 48 R C 2.041 178.340 176.300 -0.002 0.000 1.139 48 R CA 2.363 58.455 56.100 -0.013 0.000 0.952 48 R CB -0.367 29.926 30.300 -0.011 0.000 0.854 48 R HN 0.519 nan 8.270 nan 0.000 0.436 49 D N 0.220 120.632 120.400 0.019 0.000 2.097 49 D HA -0.119 4.520 4.640 -0.001 0.000 0.197 49 D C 1.987 178.311 176.300 0.038 0.000 0.984 49 D CA 1.034 55.059 54.000 0.042 0.000 0.826 49 D CB -0.150 40.722 40.800 0.120 0.000 0.973 49 D HN 0.246 nan 8.370 nan 0.000 0.460 50 L N 0.279 121.557 121.223 0.092 0.000 2.093 50 L HA -0.157 4.183 4.340 -0.001 0.000 0.208 50 L C 2.271 179.181 176.870 0.066 0.000 1.085 50 L CA 0.936 55.859 54.840 0.138 0.000 0.755 50 L CB -0.190 41.974 42.059 0.176 0.000 0.904 50 L HN -0.056 nan 8.230 nan 0.000 0.435 51 K N 0.507 120.917 120.400 0.016 0.000 2.097 51 K HA -0.111 4.208 4.320 -0.001 0.000 0.206 51 K C 1.990 178.565 176.600 -0.042 0.000 1.049 51 K CA 1.443 57.724 56.287 -0.010 0.000 0.933 51 K CB -0.274 32.215 32.500 -0.018 0.000 0.717 51 K HN 0.233 nan 8.250 nan 0.000 0.442 52 A N 0.309 123.093 122.820 -0.061 0.000 1.969 52 A HA -0.063 4.256 4.320 -0.001 0.000 0.218 52 A C 2.119 179.596 177.584 -0.178 0.000 1.169 52 A CA 1.330 53.314 52.037 -0.089 0.000 0.635 52 A CB -0.536 18.421 19.000 -0.072 0.000 0.810 52 A HN 0.310 nan 8.150 nan 0.000 0.445 53 L N -2.481 118.551 121.223 -0.319 0.000 2.109 53 L HA -0.081 4.258 4.340 -0.001 0.000 0.207 53 L C 0.383 176.802 176.870 -0.751 0.000 1.086 53 L CA 0.819 55.247 54.840 -0.687 0.000 0.760 53 L CB -0.111 41.252 42.059 -1.159 0.000 0.910 53 L HN 0.514 nan 8.230 nan 0.000 0.437 54 Y N -1.657 118.600 120.300 -0.071 0.000 2.473 54 Y HA 0.259 4.809 4.550 -0.001 0.000 0.345 54 Y C -1.740 174.028 175.900 -0.220 0.000 0.932 54 Y CA -2.439 55.559 58.100 -0.169 0.000 1.124 54 Y CB -0.270 38.045 38.460 -0.243 0.000 1.162 54 Y HN -0.034 nan 8.280 nan 0.000 0.629 55 P HA -0.176 nan 4.420 nan 0.000 0.226 55 P C 1.083 178.404 177.300 0.034 0.000 1.153 55 P CA 1.636 64.750 63.100 0.023 0.000 0.777 55 P CB 0.112 31.841 31.700 0.047 0.000 0.794 56 H N -1.525 117.558 119.070 0.022 0.000 2.548 56 H HA 0.221 4.777 4.556 -0.001 0.000 0.268 56 H C 0.384 175.702 175.328 -0.017 0.000 0.975 56 H CA 0.207 56.258 56.048 0.005 0.000 1.195 56 H CB -0.153 29.615 29.762 0.011 0.000 1.397 56 H HN 0.001 nan 8.280 nan 0.000 0.572 57 K N 1.450 121.602 120.400 -0.414 0.000 2.098 57 K HA 0.335 4.654 4.320 -0.001 0.000 0.258 57 K C 0.141 176.590 176.600 -0.253 0.000 0.973 57 K CA -0.926 55.163 56.287 -0.329 0.000 0.898 57 K CB 2.094 34.358 32.500 -0.395 0.000 1.057 57 K HN 0.060 nan 8.250 nan 0.000 0.447 58 I N 2.079 122.465 120.570 -0.306 0.000 2.598 58 I HA -0.030 4.140 4.170 -0.001 0.000 0.284 58 I C -0.062 175.810 176.117 -0.408 0.000 1.140 58 I CA -0.147 60.885 61.300 -0.447 0.000 1.420 58 I CB 0.527 38.100 38.000 -0.711 0.000 1.387 58 I HN 0.022 nan 8.210 nan 0.000 0.553 59 V N 7.802 127.510 119.914 -0.343 0.000 2.409 59 V HA 0.326 4.446 4.120 -0.001 0.000 0.291 59 V C -0.276 175.679 176.094 -0.233 0.000 1.020 59 V CA -0.680 61.477 62.300 -0.239 0.000 0.848 59 V CB 1.698 33.439 31.823 -0.138 0.000 0.990 59 V HN 0.429 nan 8.190 nan 0.000 0.430 60 L N 5.117 126.234 121.223 -0.177 0.000 2.295 60 L HA 0.862 5.201 4.340 -0.001 0.000 0.285 60 L C 0.368 177.189 176.870 -0.083 0.000 1.035 60 L CA -0.013 54.791 54.840 -0.060 0.000 0.806 60 L CB 1.346 43.431 42.059 0.044 0.000 1.214 60 L HN 0.711 nan 8.230 nan 0.000 0.426 61 A N 3.364 126.119 122.820 -0.108 0.000 2.294 61 A HA 0.298 4.617 4.320 -0.001 0.000 0.316 61 A C -0.277 177.239 177.584 -0.114 0.000 1.359 61 A CA -0.484 51.472 52.037 -0.135 0.000 0.956 61 A CB -0.108 18.769 19.000 -0.205 0.000 1.155 61 A HN 0.713 nan 8.150 nan 0.000 0.544 62 D N 3.451 123.793 120.400 -0.096 0.000 2.608 62 D HA 0.379 5.019 4.640 -0.001 0.000 0.224 62 D C 1.146 177.387 176.300 -0.100 0.000 1.123 62 D CA 0.553 54.495 54.000 -0.096 0.000 1.030 62 D CB 0.291 41.034 40.800 -0.096 0.000 1.093 62 D HN 0.480 nan 8.370 nan 0.000 0.497 63 A N 2.382 125.137 122.820 -0.109 0.000 2.072 63 A HA 0.005 4.324 4.320 -0.001 0.000 0.216 63 A C 1.098 178.629 177.584 -0.088 0.000 1.156 63 A CA 0.133 52.111 52.037 -0.100 0.000 0.701 63 A CB -0.178 18.755 19.000 -0.113 0.000 0.816 63 A HN 0.523 nan 8.150 nan 0.000 0.458 64 K N -0.462 119.880 120.400 -0.098 0.000 3.257 64 K HA -0.160 4.160 4.320 -0.001 0.000 0.270 64 K C -0.812 175.741 176.600 -0.079 0.000 0.984 64 K CA 0.486 56.717 56.287 -0.093 0.000 0.739 64 K CB -1.738 30.716 32.500 -0.076 0.000 1.351 64 K HN 0.618 nan 8.250 nan 0.000 0.463 65 I N 0.459 120.980 120.570 -0.082 0.000 2.668 65 I HA -0.120 4.050 4.170 -0.001 0.000 0.285 65 I C 1.571 177.657 176.117 -0.052 0.000 1.168 65 I CA 0.641 61.904 61.300 -0.062 0.000 1.424 65 I CB 0.917 38.881 38.000 -0.058 0.000 1.377 65 I HN 0.455 nan 8.210 nan 0.000 0.560 66 A N 4.209 127.009 122.820 -0.033 0.000 2.167 66 A HA 0.189 4.509 4.320 -0.001 0.000 0.208 66 A C 0.311 177.893 177.584 -0.004 0.000 1.198 66 A CA 0.459 52.485 52.037 -0.019 0.000 0.863 66 A CB 0.201 19.193 19.000 -0.014 0.000 0.904 66 A HN 0.730 nan 8.150 nan 0.000 0.484 67 D N -3.926 116.472 120.400 -0.005 0.000 2.671 67 D HA 0.466 5.106 4.640 -0.001 0.000 0.273 67 D C -0.300 176.003 176.300 0.004 0.000 1.264 67 D CA 0.521 54.524 54.000 0.005 0.000 0.788 67 D CB 1.159 41.963 40.800 0.007 0.000 1.324 67 D HN 1.023 nan 8.370 nan 0.000 0.424 68 A N 0.255 123.081 122.820 0.011 0.000 2.739 68 A HA -0.039 4.280 4.320 -0.001 0.000 0.296 68 A C 1.498 179.091 177.584 0.016 0.000 1.488 68 A CA 1.920 53.965 52.037 0.013 0.000 0.746 68 A CB -2.189 16.816 19.000 0.008 0.000 1.047 68 A HN 0.935 nan 8.150 nan 0.000 0.477 69 G N -0.059 108.753 108.800 0.021 0.000 2.440 69 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.218 69 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.218 69 G C 1.357 176.283 174.900 0.045 0.000 1.154 69 G CA 1.544 46.659 45.100 0.026 0.000 0.767 69 G HN 0.971 nan 8.290 nan 0.000 0.552 70 K N 0.076 120.506 120.400 0.049 0.000 2.057 70 K HA 0.025 4.344 4.320 -0.001 0.000 0.206 70 K C 2.480 179.119 176.600 0.065 0.000 1.050 70 K CA 1.008 57.334 56.287 0.066 0.000 0.935 70 K CB -0.255 32.280 32.500 0.058 0.000 0.715 70 K HN 0.380 nan 8.250 nan 0.000 0.439 71 I N 1.071 121.667 120.570 0.043 0.000 2.163 71 I HA -0.274 3.895 4.170 -0.001 0.000 0.240 71 I C 2.318 178.447 176.117 0.020 0.000 1.081 71 I CA 1.039 62.359 61.300 0.034 0.000 1.353 71 I CB -0.164 37.849 38.000 0.021 0.000 1.054 71 I HN 0.166 nan 8.210 nan 0.000 0.407 72 L N -0.432 120.795 121.223 0.006 0.000 2.056 72 L HA -0.196 4.143 4.340 -0.001 0.000 0.207 72 L C 2.736 179.582 176.870 -0.040 0.000 1.078 72 L CA 1.046 55.873 54.840 -0.023 0.000 0.749 72 L CB -0.440 41.600 42.059 -0.031 0.000 0.901 72 L HN 0.195 nan 8.230 nan 0.000 0.433 73 S N -0.347 115.356 115.700 0.006 0.000 2.359 73 S HA -0.263 4.207 4.470 -0.001 0.000 0.224 73 S C 2.154 176.814 174.600 0.099 0.000 1.035 73 S CA 1.622 59.857 58.200 0.059 0.000 1.018 73 S CB -0.163 63.163 63.200 0.209 0.000 0.876 73 S HN 0.302 nan 8.310 nan 0.000 0.448 74 R N 0.069 120.633 120.500 0.105 0.000 2.096 74 R HA -0.011 4.328 4.340 -0.001 0.000 0.235 74 R C 2.404 178.688 176.300 -0.026 0.000 1.127 74 R CA 1.572 57.720 56.100 0.081 0.000 0.968 74 R CB -0.256 30.119 30.300 0.125 0.000 0.861 74 R HN 0.439 nan 8.270 nan 0.000 0.440 75 M N -0.561 119.018 119.600 -0.036 0.000 2.108 75 M HA -0.252 4.228 4.480 -0.001 0.000 0.261 75 M C 2.470 178.692 176.300 -0.130 0.000 1.066 75 M CA 1.532 56.794 55.300 -0.063 0.000 1.107 75 M CB -0.223 32.345 32.600 -0.054 0.000 1.356 75 M HN 0.329 nan 8.290 nan 0.000 0.406 76 C N -0.581 118.592 119.300 -0.212 0.000 2.466 76 C HA -0.089 4.370 4.460 -0.001 0.000 0.278 76 C C 2.481 177.213 174.990 -0.430 0.000 1.288 76 C CA 0.401 59.215 59.018 -0.339 0.000 1.722 76 C CB -1.025 26.430 27.740 -0.475 0.000 2.017 76 C HN 0.432 nan 8.230 nan 0.000 0.488 77 F N 1.359 121.085 119.950 -0.372 0.000 2.234 77 F HA -0.063 4.463 4.527 -0.001 0.000 0.299 77 F C 2.368 177.760 175.800 -0.679 0.000 1.087 77 F CA 1.290 58.877 58.000 -0.688 0.000 1.340 77 F CB -0.819 37.433 39.000 -1.246 0.000 1.031 77 F HN 0.338 nan 8.300 nan 0.000 0.500 78 E N -0.200 119.824 120.200 -0.293 0.000 2.268 78 E HA -0.103 4.246 4.350 -0.001 0.000 0.195 78 E C 2.037 178.630 176.600 -0.012 0.000 0.995 78 E CA 0.760 57.137 56.400 -0.040 0.000 0.836 78 E CB -0.216 29.506 29.700 0.036 0.000 0.763 78 E HN 0.322 nan 8.360 nan 0.000 0.491 79 A N 0.802 123.581 122.820 -0.068 0.000 2.259 79 A HA -0.014 4.305 4.320 -0.001 0.000 0.208 79 A C 0.213 177.772 177.584 -0.042 0.000 1.201 79 A CA 0.428 52.434 52.037 -0.052 0.000 0.824 79 A CB -0.482 18.471 19.000 -0.078 0.000 0.838 79 A HN 0.413 nan 8.150 nan 0.000 0.485 80 N N -2.592 116.094 118.700 -0.025 0.000 2.882 80 N HA -0.147 4.592 4.740 -0.001 0.000 0.249 80 N C 0.203 175.711 175.510 -0.004 0.000 1.079 80 N CA 0.120 53.184 53.050 0.024 0.000 0.800 80 N CB -1.795 36.711 38.487 0.032 0.000 1.124 80 N HN 0.722 nan 8.380 nan 0.000 0.557 81 A N 0.340 123.109 122.820 -0.085 0.000 2.561 81 A HA 0.038 4.357 4.320 -0.001 0.000 0.234 81 A C 1.079 178.698 177.584 0.057 0.000 1.055 81 A CA 0.593 52.551 52.037 -0.131 0.000 0.756 81 A CB 0.319 19.088 19.000 -0.384 0.000 0.986 81 A HN 0.266 nan 8.150 nan 0.000 0.505 82 D N 0.412 120.824 120.400 0.020 0.000 2.197 82 D HA 0.015 4.654 4.640 -0.001 0.000 0.212 82 D C -0.225 176.341 176.300 0.444 0.000 0.963 82 D CA 1.108 55.188 54.000 0.134 0.000 0.864 82 D CB 0.126 40.812 40.800 -0.190 0.000 1.009 82 D HN 0.644 nan 8.370 nan 0.000 0.479 83 W N 0.961 122.290 121.300 0.048 0.000 2.864 83 W HA 0.465 5.124 4.660 -0.002 0.000 0.343 83 W C -0.249 176.170 176.519 -0.166 0.000 1.109 83 W CA -1.317 56.044 57.345 0.027 0.000 1.192 83 W CB 0.815 30.273 29.460 -0.003 0.000 1.426 83 W HN -0.360 nan 8.180 nan 0.000 0.529 84 V N -0.882 119.074 119.914 0.069 0.000 2.962 84 V HA 0.885 5.005 4.120 -0.001 0.000 0.313 84 V C -0.207 175.845 176.094 -0.070 0.000 1.099 84 V CA -1.065 61.169 62.300 -0.109 0.000 0.971 84 V CB 1.223 32.884 31.823 -0.269 0.000 1.028 84 V HN 0.552 nan 8.190 nan 0.000 0.430 85 T N 0.450 114.941 114.554 -0.106 0.000 2.867 85 T HA 0.800 5.149 4.350 -0.001 0.000 0.282 85 T C -0.456 174.157 174.700 -0.144 0.000 1.000 85 T CA -0.687 61.330 62.100 -0.138 0.000 1.042 85 T CB 1.544 70.325 68.868 -0.144 0.000 0.973 85 T HN 0.931 nan 8.240 nan 0.000 0.465 86 V N 3.393 123.196 119.914 -0.186 0.000 2.540 86 V HA 0.424 4.543 4.120 -0.001 0.000 0.302 86 V C 0.051 176.007 176.094 -0.229 0.000 1.035 86 V CA -1.050 61.144 62.300 -0.178 0.000 0.873 86 V CB 1.533 33.249 31.823 -0.178 0.000 0.992 86 V HN 0.961 nan 8.190 nan 0.000 0.428 87 I N 5.053 125.526 120.570 -0.162 0.000 2.696 87 I HA 0.096 4.265 4.170 -0.001 0.000 0.284 87 I C 1.637 177.657 176.117 -0.163 0.000 1.129 87 I CA 0.080 61.290 61.300 -0.150 0.000 1.410 87 I CB 1.121 39.075 38.000 -0.078 0.000 1.399 87 I HN 0.956 nan 8.210 nan 0.000 0.579 88 C N 3.971 123.166 119.300 -0.174 0.000 2.419 88 C HA -0.133 4.327 4.460 -0.001 0.000 0.281 88 C C 2.659 177.755 174.990 0.176 0.000 1.336 88 C CA 0.541 59.494 59.018 -0.108 0.000 1.770 88 C CB -2.544 25.152 27.740 -0.073 0.000 1.929 88 C HN 0.922 nan 8.230 nan 0.000 0.509 89 C N 1.562 120.929 119.300 0.112 0.000 2.576 89 C HA 0.590 5.049 4.460 -0.001 0.000 0.267 89 C C 1.608 176.665 174.990 0.112 0.000 1.364 89 C CA -0.663 58.435 59.018 0.134 0.000 1.723 89 C CB -2.263 25.529 27.740 0.087 0.000 1.778 89 C HN 0.747 nan 8.230 nan 0.000 0.572 90 A N 1.432 124.303 122.820 0.085 0.000 2.498 90 A HA 0.322 4.641 4.320 -0.001 0.000 0.239 90 A C 0.097 177.746 177.584 0.108 0.000 1.068 90 A CA 0.150 52.227 52.037 0.065 0.000 0.766 90 A CB -0.148 18.865 19.000 0.022 0.000 1.003 90 A HN 0.681 nan 8.150 nan 0.000 0.497 91 D N 0.812 121.261 120.400 0.081 0.000 2.601 91 D HA -0.053 4.586 4.640 -0.001 0.000 0.229 91 D C 1.105 177.471 176.300 0.110 0.000 1.140 91 D CA 0.313 54.364 54.000 0.086 0.000 0.862 91 D CB 0.246 41.081 40.800 0.059 0.000 1.192 91 D HN 0.418 nan 8.370 nan 0.000 0.480 92 I N 3.521 124.167 120.570 0.127 0.000 2.335 92 I HA -0.264 3.906 4.170 -0.001 0.000 0.251 92 I C 1.461 177.645 176.117 0.111 0.000 1.129 92 I CA 1.470 62.862 61.300 0.154 0.000 1.402 92 I CB -0.358 37.723 38.000 0.135 0.000 1.069 92 I HN 0.495 nan 8.210 nan 0.000 0.424 93 N N -0.391 118.357 118.700 0.079 0.000 2.396 93 N HA -0.102 4.637 4.740 -0.001 0.000 0.180 93 N C 1.667 177.210 175.510 0.055 0.000 1.028 93 N CA 1.530 54.617 53.050 0.062 0.000 0.893 93 N CB -0.292 38.225 38.487 0.049 0.000 0.967 93 N HN 0.423 nan 8.380 nan 0.000 0.440 94 T N 1.216 115.802 114.554 0.053 0.000 2.737 94 T HA -0.052 4.297 4.350 -0.001 0.000 0.265 94 T C 2.097 176.816 174.700 0.033 0.000 1.038 94 T CA 1.328 63.451 62.100 0.038 0.000 1.144 94 T CB -0.232 68.653 68.868 0.029 0.000 0.866 94 T HN 0.309 nan 8.240 nan 0.000 0.434 95 A N 1.697 124.541 122.820 0.039 0.000 1.902 95 A HA -0.137 4.182 4.320 -0.001 0.000 0.217 95 A C 2.263 179.872 177.584 0.041 0.000 1.181 95 A CA 1.608 53.656 52.037 0.019 0.000 0.623 95 A CB -0.439 18.581 19.000 0.032 0.000 0.818 95 A HN 0.442 nan 8.150 nan 0.000 0.443 96 K N -0.942 119.495 120.400 0.062 0.000 2.057 96 K HA -0.082 4.237 4.320 -0.001 0.000 0.206 96 K C 2.153 178.783 176.600 0.049 0.000 1.050 96 K CA 1.035 57.357 56.287 0.059 0.000 0.935 96 K CB -0.415 32.122 32.500 0.061 0.000 0.715 96 K HN 0.473 nan 8.250 nan 0.000 0.439 97 G N 1.103 109.932 108.800 0.048 0.000 2.418 97 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.217 97 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.217 97 G C 1.616 176.554 174.900 0.062 0.000 1.158 97 G CA 0.931 46.061 45.100 0.050 0.000 0.771 97 G HN 0.347 nan 8.290 nan 0.000 0.545 98 A N 0.338 123.197 122.820 0.064 0.000 1.902 98 A HA 0.055 4.375 4.320 -0.001 0.000 0.217 98 A C 2.346 179.995 177.584 0.108 0.000 1.181 98 A CA 1.632 53.727 52.037 0.098 0.000 0.623 98 A CB -0.434 18.608 19.000 0.069 0.000 0.818 98 A HN 0.390 nan 8.150 nan 0.000 0.443 99 L N -0.040 121.221 121.223 0.064 0.000 2.093 99 L HA -0.138 4.201 4.340 -0.001 0.000 0.208 99 L C 1.678 178.562 176.870 0.023 0.000 1.085 99 L CA 2.192 57.058 54.840 0.043 0.000 0.755 99 L CB -0.593 41.486 42.059 0.033 0.000 0.904 99 L HN 0.322 nan 8.230 nan 0.000 0.435 100 D N -0.955 119.464 120.400 0.031 0.000 2.123 100 D HA -0.166 4.474 4.640 -0.001 0.000 0.196 100 D C 2.297 178.607 176.300 0.016 0.000 0.992 100 D CA 1.648 55.660 54.000 0.021 0.000 0.833 100 D CB -0.124 40.695 40.800 0.031 0.000 0.954 100 D HN 0.252 nan 8.370 nan 0.000 0.455 101 V N 1.358 121.301 119.914 0.047 0.000 2.358 101 V HA -0.193 3.927 4.120 -0.001 0.000 0.246 101 V C 2.552 178.606 176.094 -0.068 0.000 1.047 101 V CA 1.617 63.965 62.300 0.081 0.000 1.035 101 V CB -0.781 31.144 31.823 0.170 0.000 0.658 101 V HN 0.163 nan 8.190 nan 0.000 0.452 102 A N 0.027 122.720 122.820 -0.212 0.000 1.917 102 A HA -0.304 4.015 4.320 -0.001 0.000 0.219 102 A C 2.263 179.666 177.584 -0.301 0.000 1.182 102 A CA 2.312 53.996 52.037 -0.590 0.000 0.633 102 A CB -0.514 18.384 19.000 -0.171 0.000 0.819 102 A HN 0.561 nan 8.150 nan 0.000 0.448 103 K N -0.305 120.021 120.400 -0.125 0.000 2.147 103 K HA -0.155 4.164 4.320 -0.001 0.000 0.205 103 K C 1.868 178.412 176.600 -0.093 0.000 1.049 103 K CA 1.520 57.761 56.287 -0.077 0.000 0.936 103 K CB -0.180 32.294 32.500 -0.043 0.000 0.722 103 K HN 0.647 nan 8.250 nan 0.000 0.446 104 E N -0.310 119.826 120.200 -0.107 0.000 2.153 104 E HA -0.158 4.192 4.350 -0.001 0.000 0.194 104 E C 0.961 177.349 176.600 -0.355 0.000 0.988 104 E CA 0.976 57.248 56.400 -0.213 0.000 0.811 104 E CB -0.009 29.543 29.700 -0.246 0.000 0.746 104 E HN 0.301 nan 8.360 nan 0.000 0.466 105 F N 0.401 120.205 119.950 -0.243 0.000 2.639 105 F HA 0.196 4.722 4.527 -0.001 0.000 0.302 105 F C 0.275 175.991 175.800 -0.140 0.000 1.097 105 F CA -0.371 57.507 58.000 -0.204 0.000 1.294 105 F CB 0.250 39.050 39.000 -0.335 0.000 1.027 105 F HN -0.173 nan 8.300 nan 0.000 0.550 106 N N 0.991 119.687 118.700 -0.006 0.000 2.716 106 N HA -0.170 4.570 4.740 -0.001 0.000 0.250 106 N C 0.449 176.005 175.510 0.078 0.000 1.033 106 N CA 0.880 53.944 53.050 0.023 0.000 0.727 106 N CB -1.164 37.344 38.487 0.035 0.000 0.950 106 N HN 0.503 nan 8.380 nan 0.000 0.541 107 G N -1.013 107.801 108.800 0.023 0.000 2.671 107 G HA2 0.560 4.519 3.960 -0.001 0.000 0.275 107 G HA3 0.560 4.519 3.960 -0.001 0.000 0.275 107 G C -0.642 174.373 174.900 0.192 0.000 1.368 107 G CA 0.052 45.266 45.100 0.190 0.000 1.044 107 G HN 0.179 nan 8.290 nan 0.000 0.543 108 D N -2.609 118.010 120.400 0.366 0.000 2.583 108 D HA 0.541 5.181 4.640 -0.001 0.000 0.248 108 D C -1.166 175.224 176.300 0.150 0.000 1.209 108 D CA -0.260 53.823 54.000 0.138 0.000 0.848 108 D CB 2.326 43.067 40.800 -0.098 0.000 1.431 108 D HN 0.230 nan 8.370 nan 0.000 0.436 109 V N 1.924 121.829 119.914 -0.015 0.000 2.540 109 V HA 0.473 4.593 4.120 -0.001 0.000 0.302 109 V C -0.498 175.478 176.094 -0.197 0.000 1.035 109 V CA -0.676 61.596 62.300 -0.047 0.000 0.873 109 V CB 1.718 33.532 31.823 -0.015 0.000 0.992 109 V HN 0.433 nan 8.190 nan 0.000 0.428 110 Q N 4.008 123.668 119.800 -0.233 0.000 2.312 110 Q HA 0.590 4.929 4.340 -0.001 0.000 0.263 110 Q C -1.160 174.622 176.000 -0.363 0.000 0.995 110 Q CA -0.887 54.727 55.803 -0.315 0.000 0.853 110 Q CB 2.728 31.282 28.738 -0.305 0.000 1.300 110 Q HN 0.482 nan 8.270 nan 0.000 0.448 111 I N 2.406 122.662 120.570 -0.523 0.000 2.371 111 I HA 0.080 4.250 4.170 -0.001 0.000 0.290 111 I C 0.122 175.877 176.117 -0.602 0.000 1.028 111 I CA -0.242 60.632 61.300 -0.710 0.000 1.345 111 I CB 0.968 38.175 38.000 -1.322 0.000 1.407 111 I HN 0.663 nan 8.210 nan 0.000 0.501 112 Q N 6.567 126.092 119.800 -0.457 0.000 2.337 112 Q HA 0.290 4.629 4.340 -0.001 0.000 0.255 112 Q C -0.743 175.040 176.000 -0.362 0.000 0.997 112 Q CA -0.013 55.590 55.803 -0.333 0.000 0.925 112 Q CB 0.592 29.199 28.738 -0.219 0.000 1.212 112 Q HN 0.563 nan 8.270 nan 0.000 0.436 113 L N 4.507 125.496 121.223 -0.391 0.000 2.480 113 L HA 0.279 4.618 4.340 -0.001 0.000 0.243 113 L C -0.292 176.480 176.870 -0.165 0.000 1.315 113 L CA -0.274 54.290 54.840 -0.459 0.000 1.231 113 L CB -0.276 41.327 42.059 -0.760 0.000 1.444 113 L HN 0.554 nan 8.230 nan 0.000 0.409 114 T N 1.241 115.759 114.554 -0.059 0.000 2.743 114 T HA 0.609 4.958 4.350 -0.001 0.000 0.292 114 T C 0.743 175.448 174.700 0.009 0.000 0.972 114 T CA 0.372 62.483 62.100 0.019 0.000 0.967 114 T CB 1.633 70.579 68.868 0.130 0.000 0.926 114 T HN 0.820 nan 8.240 nan 0.000 0.459 115 G N 1.565 110.354 108.800 -0.018 0.000 2.512 115 G HA2 0.034 3.993 3.960 -0.001 0.000 0.240 115 G HA3 0.034 3.993 3.960 -0.001 0.000 0.240 115 G C -0.156 174.804 174.900 0.100 0.000 1.246 115 G CA -0.259 44.846 45.100 0.008 0.000 0.919 115 G HN 1.158 nan 8.290 nan 0.000 0.577 116 Y N 0.404 120.749 120.300 0.075 0.000 2.313 116 Y HA 0.655 5.204 4.550 -0.001 0.000 0.332 116 Y C 0.741 176.747 175.900 0.176 0.000 1.071 116 Y CA 0.056 58.178 58.100 0.037 0.000 1.169 116 Y CB 0.652 39.100 38.460 -0.020 0.000 1.192 116 Y HN 1.509 nan 8.280 nan 0.000 0.487 117 W N 2.473 123.733 121.300 -0.067 0.000 3.005 117 W HA 0.628 5.287 4.660 -0.001 0.000 0.343 117 W C -0.997 175.424 176.519 -0.163 0.000 1.243 117 W CA -0.421 56.893 57.345 -0.052 0.000 1.186 117 W CB 1.098 30.597 29.460 0.065 0.000 1.453 117 W HN 1.159 nan 8.180 nan 0.000 0.575 118 T N -3.123 111.403 114.554 -0.047 0.000 2.901 118 T HA 0.379 4.728 4.350 -0.001 0.000 0.293 118 T C -0.200 174.397 174.700 -0.173 0.000 1.084 118 T CA -0.486 61.447 62.100 -0.278 0.000 1.008 118 T CB 2.072 70.875 68.868 -0.108 0.000 1.170 118 T HN 0.532 nan 8.240 nan 0.000 0.509 119 W N 0.152 121.439 121.300 -0.021 0.000 2.425 119 W HA 0.124 4.783 4.660 -0.001 0.000 0.277 119 W C 2.859 179.369 176.519 -0.014 0.000 1.231 119 W CA 1.065 58.450 57.345 0.068 0.000 1.248 119 W CB -0.480 29.007 29.460 0.045 0.000 1.117 119 W HN 1.035 nan 8.180 nan 0.000 0.568 120 E N 0.743 121.018 120.200 0.124 0.000 2.077 120 E HA -0.256 4.094 4.350 -0.001 0.000 0.193 120 E C 1.607 178.130 176.600 -0.129 0.000 0.989 120 E CA 1.772 58.183 56.400 0.019 0.000 0.800 120 E CB -0.920 28.784 29.700 0.007 0.000 0.746 120 E HN 0.557 nan 8.360 nan 0.000 0.452 121 Q N -0.605 119.042 119.800 -0.256 0.000 2.084 121 Q HA 0.001 4.341 4.340 -0.001 0.000 0.202 121 Q C 2.627 177.834 176.000 -1.323 0.000 0.978 121 Q CA 1.471 56.895 55.803 -0.633 0.000 0.844 121 Q CB -0.241 28.193 28.738 -0.507 0.000 0.898 121 Q HN 0.606 nan 8.270 nan 0.000 0.426 122 A N 0.558 122.790 122.820 -0.979 0.000 1.908 122 A HA -0.296 4.024 4.320 -0.001 0.000 0.218 122 A C 2.031 179.627 177.584 0.021 0.000 1.181 122 A CA 1.806 53.539 52.037 -0.506 0.000 0.627 122 A CB -0.600 18.535 19.000 0.225 0.000 0.818 122 A HN 0.286 nan 8.150 nan 0.000 0.445 123 Q N -0.177 119.634 119.800 0.018 0.000 2.124 123 Q HA -0.179 4.160 4.340 -0.001 0.000 0.202 123 Q C 2.129 178.140 176.000 0.018 0.000 0.977 123 Q CA 2.134 57.971 55.803 0.057 0.000 0.850 123 Q CB -0.421 28.346 28.738 0.048 0.000 0.901 123 Q HN 0.764 nan 8.270 nan 0.000 0.429 124 Q N -1.313 118.435 119.800 -0.087 0.000 2.084 124 Q HA -0.169 4.170 4.340 -0.001 0.000 0.202 124 Q C 1.705 177.773 176.000 0.113 0.000 0.978 124 Q CA 1.420 57.202 55.803 -0.036 0.000 0.844 124 Q CB -0.245 28.431 28.738 -0.102 0.000 0.898 124 Q HN 0.525 nan 8.270 nan 0.000 0.426 125 W N 0.807 122.205 121.300 0.162 0.000 2.358 125 W HA -0.094 4.565 4.660 -0.001 0.000 0.303 125 W C 2.148 178.792 176.519 0.208 0.000 1.208 125 W CA 0.421 57.874 57.345 0.181 0.000 1.274 125 W CB -0.817 28.757 29.460 0.190 0.000 1.138 125 W HN 0.146 nan 8.180 nan 0.000 0.515 126 R N 0.778 121.519 120.500 0.402 0.000 2.083 126 R HA -0.129 4.211 4.340 -0.001 0.000 0.237 126 R C 1.525 177.864 176.300 0.064 0.000 1.137 126 R CA 1.616 57.769 56.100 0.088 0.000 0.951 126 R CB -1.223 28.997 30.300 -0.133 0.000 0.851 126 R HN 0.156 nan 8.270 nan 0.000 0.434 127 D N 0.108 120.553 120.400 0.074 0.000 2.178 127 D HA -0.093 4.546 4.640 -0.001 0.000 0.201 127 D C 1.472 177.811 176.300 0.065 0.000 0.980 127 D CA 1.368 55.397 54.000 0.049 0.000 0.842 127 D CB -0.105 40.720 40.800 0.041 0.000 0.948 127 D HN 0.225 nan 8.370 nan 0.000 0.472 128 A N -0.375 122.510 122.820 0.108 0.000 2.167 128 A HA 0.360 4.680 4.320 -0.001 0.000 0.214 128 A C 1.807 179.444 177.584 0.087 0.000 1.151 128 A CA 1.283 53.384 52.037 0.106 0.000 0.735 128 A CB -0.072 19.018 19.000 0.150 0.000 0.802 128 A HN 0.275 nan 8.150 nan 0.000 0.467 129 G N -1.237 107.615 108.800 0.087 0.000 2.148 129 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.203 129 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.203 129 G C -0.017 174.925 174.900 0.071 0.000 0.993 129 G CA -0.056 45.077 45.100 0.055 0.000 0.661 129 G HN 0.269 nan 8.290 nan 0.000 0.518 130 I N 1.587 122.240 120.570 0.139 0.000 2.598 130 I HA 0.363 4.532 4.170 -0.001 0.000 0.284 130 I C 1.587 177.841 176.117 0.227 0.000 1.140 130 I CA 1.289 62.683 61.300 0.157 0.000 1.420 130 I CB 0.844 38.965 38.000 0.202 0.000 1.387 130 I HN 0.174 nan 8.210 nan 0.000 0.553 131 G N 6.198 115.068 108.800 0.117 0.000 3.192 131 G HA2 0.158 4.117 3.960 -0.001 0.000 0.239 131 G HA3 0.158 4.117 3.960 -0.001 0.000 0.239 131 G C 0.408 175.367 174.900 0.099 0.000 1.084 131 G CA -0.066 45.095 45.100 0.101 0.000 0.784 131 G HN 0.600 nan 8.290 nan 0.000 0.540 132 Q N 0.205 120.013 119.800 0.013 0.000 2.331 132 Q HA 0.552 4.891 4.340 -0.001 0.000 0.272 132 Q C -1.205 174.605 176.000 -0.316 0.000 1.062 132 Q CA -0.856 54.852 55.803 -0.158 0.000 0.806 132 Q CB 3.335 31.870 28.738 -0.338 0.000 1.312 132 Q HN 0.143 nan 8.270 nan 0.000 0.431 133 V N -1.586 118.107 119.914 -0.369 0.000 3.040 133 V HA 0.757 4.876 4.120 -0.001 0.000 0.312 133 V C -0.732 175.186 176.094 -0.294 0.000 1.115 133 V CA -0.833 61.168 62.300 -0.498 0.000 0.998 133 V CB 2.113 33.498 31.823 -0.729 0.000 1.042 133 V HN 0.489 nan 8.190 nan 0.000 0.433 134 V N 3.280 123.020 119.914 -0.291 0.000 2.326 134 V HA 0.328 4.447 4.120 -0.001 0.000 0.281 134 V C -0.809 175.242 176.094 -0.072 0.000 1.015 134 V CA -0.390 61.820 62.300 -0.150 0.000 0.823 134 V CB 0.915 32.638 31.823 -0.167 0.000 1.009 134 V HN 0.901 nan 8.190 nan 0.000 0.436 135 Y N 5.210 125.479 120.300 -0.052 0.000 2.486 135 Y HA 0.472 5.021 4.550 -0.001 0.000 0.348 135 Y C 0.041 176.101 175.900 0.267 0.000 1.000 135 Y CA 0.038 58.191 58.100 0.089 0.000 1.253 135 Y CB 0.265 38.821 38.460 0.160 0.000 1.140 135 Y HN 0.774 nan 8.280 nan 0.000 0.526 136 H N 6.091 125.097 119.070 -0.107 0.000 2.658 136 H HA 0.364 4.919 4.556 -0.001 0.000 0.337 136 H C -1.027 174.237 175.328 -0.106 0.000 1.009 136 H CA -1.233 54.822 56.048 0.013 0.000 1.231 136 H CB 0.736 30.465 29.762 -0.055 0.000 1.508 136 H HN 0.744 nan 8.280 nan 0.000 0.517 137 R N 4.351 124.747 120.500 -0.173 0.000 2.210 137 R HA 0.232 4.571 4.340 -0.001 0.000 0.338 137 R C -0.332 175.564 176.300 -0.672 0.000 1.062 137 R CA -0.256 55.525 56.100 -0.532 0.000 0.902 137 R CB 0.273 30.056 30.300 -0.861 0.000 1.050 137 R HN 0.679 nan 8.270 nan 0.000 0.461 138 S N 3.309 118.566 115.700 -0.739 0.000 2.558 138 S HA -0.074 4.396 4.470 -0.001 0.000 0.293 138 S C 1.586 176.047 174.600 -0.233 0.000 1.292 138 S CA -0.066 57.793 58.200 -0.568 0.000 1.063 138 S CB 0.629 63.635 63.200 -0.325 0.000 0.831 138 S HN 0.846 nan 8.310 nan 0.000 0.499 139 R N 3.218 123.681 120.500 -0.061 0.000 2.120 139 R HA -0.114 4.226 4.340 -0.001 0.000 0.234 139 R C 0.615 176.896 176.300 -0.031 0.000 1.123 139 R CA 1.905 58.005 56.100 -0.001 0.000 0.975 139 R CB -0.557 29.777 30.300 0.058 0.000 0.866 139 R HN 0.640 nan 8.270 nan 0.000 0.446 140 D N 1.190 121.562 120.400 -0.046 0.000 2.183 140 D HA -0.029 4.610 4.640 -0.001 0.000 0.203 140 D C 1.910 178.172 176.300 -0.062 0.000 0.969 140 D CA 1.390 55.363 54.000 -0.044 0.000 0.842 140 D CB -0.052 40.726 40.800 -0.037 0.000 0.957 140 D HN 0.439 nan 8.370 nan 0.000 0.484 141 A N 1.079 123.839 122.820 -0.099 0.000 1.873 141 A HA -0.220 4.100 4.320 -0.001 0.000 0.215 141 A C 2.163 179.685 177.584 -0.103 0.000 1.186 141 A CA 1.552 53.521 52.037 -0.112 0.000 0.616 141 A CB -0.711 18.192 19.000 -0.162 0.000 0.823 141 A HN 0.188 nan 8.150 nan 0.000 0.442 142 Q N -0.369 119.362 119.800 -0.114 0.000 2.077 142 Q HA -0.229 4.110 4.340 -0.001 0.000 0.206 142 Q C 2.161 178.138 176.000 -0.038 0.000 0.989 142 Q CA 2.081 57.836 55.803 -0.080 0.000 0.853 142 Q CB -0.375 28.333 28.738 -0.051 0.000 0.907 142 Q HN 0.597 nan 8.270 nan 0.000 0.418 143 A N 0.341 123.145 122.820 -0.028 0.000 2.019 143 A HA -0.017 4.303 4.320 -0.001 0.000 0.219 143 A C 2.027 179.601 177.584 -0.017 0.000 1.164 143 A CA 1.433 53.462 52.037 -0.013 0.000 0.644 143 A CB -0.576 18.418 19.000 -0.009 0.000 0.805 143 A HN 0.523 nan 8.150 nan 0.000 0.449 144 A N -1.764 121.039 122.820 -0.029 0.000 2.259 144 A HA 0.429 4.749 4.320 -0.001 0.000 0.208 144 A C 1.603 179.171 177.584 -0.027 0.000 1.201 144 A CA 1.092 53.112 52.037 -0.028 0.000 0.824 144 A CB -0.941 18.038 19.000 -0.035 0.000 0.838 144 A HN 1.822 nan 8.150 nan 0.000 0.485 145 G N -1.805 106.979 108.800 -0.026 0.000 2.159 145 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.227 145 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.227 145 G C 0.102 174.984 174.900 -0.030 0.000 0.986 145 G CA -0.037 45.052 45.100 -0.019 0.000 0.651 145 G HN 0.706 nan 8.290 nan 0.000 0.523 146 V N 1.537 121.416 119.914 -0.058 0.000 2.439 146 V HA 0.594 4.713 4.120 -0.001 0.000 0.271 146 V C 0.982 177.013 176.094 -0.105 0.000 1.040 146 V CA 0.350 62.600 62.300 -0.084 0.000 1.002 146 V CB 0.860 32.608 31.823 -0.125 0.000 1.000 146 V HN 1.011 nan 8.190 nan 0.000 0.477 147 A N 5.287 128.073 122.820 -0.056 0.000 2.282 147 A HA 0.688 5.007 4.320 -0.001 0.000 0.319 147 A C -0.633 176.946 177.584 -0.008 0.000 1.121 147 A CA -0.706 51.326 52.037 -0.009 0.000 0.836 147 A CB 0.489 19.527 19.000 0.063 0.000 1.146 147 A HN 0.801 nan 8.150 nan 0.000 0.494 148 W N 0.203 121.575 121.300 0.120 0.000 2.137 148 W HA 0.455 5.115 4.660 0.000 0.000 0.344 148 W C 0.915 177.477 176.519 0.071 0.000 1.286 148 W CA 1.708 59.141 57.345 0.147 0.000 1.240 148 W CB 0.806 30.376 29.460 0.183 0.000 1.141 148 W HN 1.077 nan 8.180 nan 0.000 0.579 149 G N -0.847 108.167 108.800 0.355 0.000 2.435 149 G HA2 0.334 4.294 3.960 -0.001 0.000 0.296 149 G HA3 0.334 4.294 3.960 -0.001 0.000 0.296 149 G C 0.390 175.378 174.900 0.147 0.000 1.240 149 G CA 0.111 45.317 45.100 0.177 0.000 0.872 149 G HN 0.465 nan 8.290 nan 0.000 0.480 150 E N -0.645 119.615 120.200 0.099 0.000 2.070 150 E HA -0.007 4.342 4.350 -0.001 0.000 0.197 150 E C 2.732 179.406 176.600 0.122 0.000 1.004 150 E CA 3.027 59.479 56.400 0.085 0.000 0.805 150 E CB -0.965 28.773 29.700 0.063 0.000 0.744 150 E HN 1.733 nan 8.360 nan 0.000 0.451 151 A N 1.344 124.251 122.820 0.144 0.000 1.972 151 A HA -0.204 4.115 4.320 -0.001 0.000 0.219 151 A C 2.063 179.797 177.584 0.249 0.000 1.169 151 A CA 1.835 53.977 52.037 0.176 0.000 0.635 151 A CB -0.317 18.779 19.000 0.159 0.000 0.810 151 A HN 0.524 nan 8.150 nan 0.000 0.446 152 D N 0.155 120.731 120.400 0.294 0.000 2.097 152 D HA -0.117 4.522 4.640 -0.001 0.000 0.197 152 D C 1.867 178.267 176.300 0.167 0.000 0.984 152 D CA 1.064 55.271 54.000 0.344 0.000 0.826 152 D CB -0.300 40.874 40.800 0.625 0.000 0.973 152 D HN 0.313 nan 8.370 nan 0.000 0.460 153 I N 1.642 122.317 120.570 0.175 0.000 2.163 153 I HA -0.206 3.963 4.170 -0.001 0.000 0.243 153 I C 2.461 178.657 176.117 0.130 0.000 1.085 153 I CA 1.192 62.572 61.300 0.134 0.000 1.347 153 I CB -1.622 36.424 38.000 0.075 0.000 1.044 153 I HN -0.032 nan 8.210 nan 0.000 0.408 154 T N 1.223 115.862 114.554 0.141 0.000 2.708 154 T HA -0.120 4.229 4.350 -0.001 0.000 0.266 154 T C 2.015 176.843 174.700 0.213 0.000 1.037 154 T CA 1.685 63.872 62.100 0.145 0.000 1.146 154 T CB -0.345 68.604 68.868 0.134 0.000 0.865 154 T HN 0.459 nan 8.240 nan 0.000 0.435 155 A N 0.752 123.756 122.820 0.307 0.000 1.930 155 A HA 0.054 4.374 4.320 -0.001 0.000 0.217 155 A C 2.268 180.111 177.584 0.431 0.000 1.175 155 A CA 0.998 53.365 52.037 0.550 0.000 0.627 155 A CB -0.690 18.727 19.000 0.694 0.000 0.815 155 A HN 0.515 nan 8.150 nan 0.000 0.443 156 I N -0.536 120.102 120.570 0.113 0.000 2.252 156 I HA -0.253 3.916 4.170 -0.001 0.000 0.245 156 I C 2.422 178.641 176.117 0.170 0.000 1.102 156 I CA 1.442 62.773 61.300 0.053 0.000 1.385 156 I CB -0.185 37.775 38.000 -0.067 0.000 1.064 156 I HN 0.266 nan 8.210 nan 0.000 0.414 157 K N 0.270 120.769 120.400 0.165 0.000 2.057 157 K HA -0.198 4.121 4.320 -0.001 0.000 0.207 157 K C 2.271 178.967 176.600 0.159 0.000 1.049 157 K CA 1.214 57.588 56.287 0.146 0.000 0.931 157 K CB -0.187 32.380 32.500 0.112 0.000 0.714 157 K HN 0.195 nan 8.250 nan 0.000 0.440 158 R N 1.174 121.791 120.500 0.194 0.000 2.075 158 R HA -0.072 4.268 4.340 -0.001 0.000 0.232 158 R C 2.178 178.661 176.300 0.306 0.000 1.126 158 R CA 0.997 57.183 56.100 0.143 0.000 0.963 158 R CB -0.186 30.086 30.300 -0.047 0.000 0.858 158 R HN 0.094 nan 8.270 nan 0.000 0.435 159 L N 0.085 121.617 121.223 0.514 0.000 2.046 159 L HA -0.183 4.156 4.340 -0.001 0.000 0.208 159 L C 2.682 179.815 176.870 0.438 0.000 1.077 159 L CA 1.613 56.813 54.840 0.600 0.000 0.747 159 L CB -0.505 41.863 42.059 0.515 0.000 0.896 159 L HN 0.286 nan 8.230 nan 0.000 0.432 160 S N -0.429 115.435 115.700 0.274 0.000 2.368 160 S HA -0.203 4.266 4.470 -0.001 0.000 0.225 160 S C 1.660 176.327 174.600 0.111 0.000 1.030 160 S CA 1.566 59.871 58.200 0.174 0.000 0.999 160 S CB -0.229 63.048 63.200 0.127 0.000 0.844 160 S HN 0.397 nan 8.310 nan 0.000 0.459 161 D N 0.968 121.431 120.400 0.105 0.000 2.219 161 D HA -0.001 4.638 4.640 -0.001 0.000 0.205 161 D C 1.751 178.060 176.300 0.016 0.000 0.970 161 D CA 0.885 54.914 54.000 0.049 0.000 0.851 161 D CB -0.281 40.541 40.800 0.038 0.000 0.943 161 D HN 0.498 nan 8.370 nan 0.000 0.488 162 M N -0.908 118.716 119.600 0.040 0.000 2.557 162 M HA 0.049 4.528 4.480 -0.001 0.000 0.259 162 M C 1.246 177.403 176.300 -0.239 0.000 1.086 162 M CA 1.042 56.307 55.300 -0.059 0.000 1.096 162 M CB 0.397 33.016 32.600 0.032 0.000 1.424 162 M HN 0.158 nan 8.290 nan 0.000 0.488 163 G N -0.020 108.677 108.800 -0.171 0.000 2.184 163 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.206 163 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.206 163 G C -0.053 174.732 174.900 -0.191 0.000 0.995 163 G CA -0.751 44.233 45.100 -0.192 0.000 0.651 163 G HN 0.366 nan 8.290 nan 0.000 0.511 164 F N 1.598 121.559 119.950 0.018 0.000 2.399 164 F HA 0.472 4.998 4.527 -0.001 0.000 0.342 164 F C 1.220 176.975 175.800 -0.075 0.000 1.106 164 F CA -0.372 57.613 58.000 -0.025 0.000 1.196 164 F CB 0.818 39.827 39.000 0.015 0.000 1.163 164 F HN -0.194 nan 8.300 nan 0.000 0.547 165 K N 2.329 122.754 120.400 0.041 0.000 2.349 165 K HA 0.343 4.662 4.320 -0.001 0.000 0.288 165 K C -0.938 175.635 176.600 -0.045 0.000 1.058 165 K CA -0.329 55.879 56.287 -0.133 0.000 0.953 165 K CB 0.971 33.154 32.500 -0.528 0.000 0.997 165 K HN 0.306 nan 8.250 nan 0.000 0.477 166 V N 3.360 123.272 119.914 -0.004 0.000 2.398 166 V HA 0.161 4.281 4.120 -0.001 0.000 0.286 166 V C 0.131 176.179 176.094 -0.076 0.000 1.026 166 V CA -0.696 61.592 62.300 -0.020 0.000 0.868 166 V CB 1.684 33.516 31.823 0.016 0.000 0.982 166 V HN 0.739 nan 8.190 nan 0.000 0.443 167 T N 4.528 119.029 114.554 -0.087 0.000 2.875 167 T HA 0.570 4.919 4.350 -0.001 0.000 0.284 167 T C -0.279 174.354 174.700 -0.111 0.000 0.995 167 T CA -0.267 61.747 62.100 -0.143 0.000 1.060 167 T CB 1.586 70.396 68.868 -0.097 0.000 0.967 167 T HN 0.370 nan 8.240 nan 0.000 0.476 168 V N 2.797 122.581 119.914 -0.216 0.000 2.495 168 V HA 0.787 4.907 4.120 -0.001 0.000 0.298 168 V C 0.198 176.327 176.094 0.059 0.000 1.031 168 V CA -0.492 61.744 62.300 -0.108 0.000 0.871 168 V CB 1.839 33.356 31.823 -0.510 0.000 0.988 168 V HN 1.001 nan 8.190 nan 0.000 0.432 169 T N 2.280 117.009 114.554 0.292 0.000 2.840 169 T HA 0.725 5.074 4.350 -0.001 0.000 0.317 169 T C -0.545 174.559 174.700 0.672 0.000 1.401 169 T CA 0.221 62.522 62.100 0.336 0.000 1.028 169 T CB 1.767 70.704 68.868 0.115 0.000 1.317 169 T HN 1.703 nan 8.240 nan 0.000 0.495 170 G N 0.864 110.008 108.800 0.575 0.000 2.244 170 G HA2 0.449 4.408 3.960 -0.001 0.000 0.236 170 G HA3 0.449 4.408 3.960 -0.001 0.000 0.236 170 G C 0.761 175.953 174.900 0.486 0.000 1.632 170 G CA 0.488 45.918 45.100 0.550 0.000 1.231 170 G HN 1.968 nan 8.290 nan 0.000 0.635 171 G N -0.141 108.860 108.800 0.335 0.000 2.221 171 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.265 171 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.265 171 G C 0.635 175.757 174.900 0.371 0.000 1.041 171 G CA 0.452 45.722 45.100 0.284 0.000 0.807 171 G HN 1.433 nan 8.290 nan 0.000 0.502 172 L N 0.092 121.544 121.223 0.382 0.000 2.455 172 L HA 0.464 4.803 4.340 -0.001 0.000 0.272 172 L C 1.017 178.099 176.870 0.352 0.000 1.174 172 L CA 0.450 55.502 54.840 0.354 0.000 0.869 172 L CB 0.811 43.025 42.059 0.258 0.000 1.130 172 L HN 0.437 nan 8.230 nan 0.000 0.474 173 A N 2.689 125.674 122.820 0.275 0.000 2.322 173 A HA 0.450 4.770 4.320 -0.001 0.000 0.327 173 A C 0.526 178.086 177.584 -0.040 0.000 1.134 173 A CA -0.688 51.457 52.037 0.181 0.000 0.831 173 A CB 1.076 20.146 19.000 0.117 0.000 1.288 173 A HN 0.642 nan 8.150 nan 0.000 0.472 174 L N 0.183 121.209 121.223 -0.328 0.000 2.051 174 L HA -0.188 4.152 4.340 -0.001 0.000 0.214 174 L C 2.021 178.745 176.870 -0.244 0.000 1.076 174 L CA 2.402 56.926 54.840 -0.528 0.000 0.758 174 L CB -0.753 41.021 42.059 -0.476 0.000 0.890 174 L HN 0.861 nan 8.230 nan 0.000 0.433 175 E N -0.590 119.537 120.200 -0.123 0.000 2.268 175 E HA -0.156 4.193 4.350 -0.001 0.000 0.195 175 E C 1.775 178.351 176.600 -0.040 0.000 0.995 175 E CA 0.968 57.328 56.400 -0.065 0.000 0.836 175 E CB -0.285 29.401 29.700 -0.024 0.000 0.763 175 E HN 0.538 nan 8.360 nan 0.000 0.491 176 D N -0.160 120.231 120.400 -0.014 0.000 2.234 176 D HA -0.041 4.599 4.640 -0.001 0.000 0.205 176 D C 1.858 178.163 176.300 0.009 0.000 0.962 176 D CA 0.364 54.367 54.000 0.004 0.000 0.855 176 D CB 0.013 40.846 40.800 0.056 0.000 0.951 176 D HN 0.225 nan 8.370 nan 0.000 0.500 177 L N 0.950 122.163 121.223 -0.015 0.000 2.043 177 L HA -0.158 4.182 4.340 -0.001 0.000 0.212 177 L C -0.449 176.505 176.870 0.141 0.000 1.075 177 L CA 1.369 56.240 54.840 0.051 0.000 0.752 177 L CB -1.831 40.167 42.059 -0.102 0.000 0.891 177 L HN 0.032 nan 8.230 nan 0.000 0.432 178 P HA -0.190 nan 4.420 nan 0.000 0.221 178 P C 1.724 178.945 177.300 -0.132 0.000 1.145 178 P CA 0.956 64.007 63.100 -0.082 0.000 0.795 178 P CB 0.023 31.667 31.700 -0.094 0.000 0.775 179 L N -1.732 119.346 121.223 -0.242 0.000 2.187 179 L HA -0.082 4.257 4.340 -0.001 0.000 0.213 179 L C 1.477 178.054 176.870 -0.489 0.000 1.100 179 L CA 1.811 56.377 54.840 -0.456 0.000 0.765 179 L CB -0.960 40.651 42.059 -0.748 0.000 0.904 179 L HN -0.096 nan 8.230 nan 0.000 0.437 180 F N -1.087 118.927 119.950 0.107 0.000 2.695 180 F HA 0.212 4.738 4.527 -0.002 0.000 0.303 180 F C 1.209 177.153 175.800 0.239 0.000 1.091 180 F CA -0.446 57.704 58.000 0.251 0.000 1.300 180 F CB -0.306 38.993 39.000 0.498 0.000 1.071 180 F HN -0.151 nan 8.300 nan 0.000 0.578 181 K N 0.740 121.148 120.400 0.013 0.000 2.485 181 K HA 0.244 4.564 4.320 -0.001 0.000 0.277 181 K C 1.313 177.815 176.600 -0.163 0.000 0.990 181 K CA 1.137 57.193 56.287 -0.386 0.000 0.994 181 K CB 0.285 32.545 32.500 -0.399 0.000 0.906 181 K HN 0.411 nan 8.250 nan 0.000 0.488 182 G N 3.126 111.788 108.800 -0.231 0.000 2.176 182 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.253 182 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.253 182 G C 0.045 175.032 174.900 0.144 0.000 0.979 182 G CA 0.251 45.331 45.100 -0.034 0.000 0.641 182 G HN 0.564 nan 8.290 nan 0.000 0.530 183 I N 2.031 122.792 120.570 0.317 0.000 2.441 183 I HA 0.355 4.525 4.170 -0.001 0.000 0.295 183 I C -1.891 174.481 176.117 0.425 0.000 0.994 183 I CA -2.614 58.883 61.300 0.328 0.000 1.144 183 I CB 2.193 40.382 38.000 0.315 0.000 1.314 183 I HN -0.156 nan 8.210 nan 0.000 0.445 184 P HA 0.134 nan 4.420 nan 0.000 0.226 184 P C -0.276 177.030 177.300 0.010 0.000 1.783 184 P CA -0.180 63.014 63.100 0.157 0.000 0.980 184 P CB -0.461 31.307 31.700 0.113 0.000 1.967 185 I N 1.690 122.193 120.570 -0.111 0.000 2.683 185 I HA -0.072 4.098 4.170 -0.001 0.000 0.286 185 I C 2.191 178.102 176.117 -0.344 0.000 1.175 185 I CA 0.246 61.335 61.300 -0.351 0.000 1.429 185 I CB -0.580 36.939 38.000 -0.801 0.000 1.371 185 I HN 0.407 nan 8.210 nan 0.000 0.569 186 H N 5.995 124.862 119.070 -0.338 0.000 2.333 186 H HA 0.130 4.686 4.556 -0.001 0.000 0.302 186 H C -0.345 174.816 175.328 -0.277 0.000 1.075 186 H CA 0.872 56.773 56.048 -0.245 0.000 1.348 186 H CB 0.899 30.565 29.762 -0.161 0.000 1.393 186 H HN 0.349 nan 8.280 nan 0.000 0.509 187 V N 0.759 120.412 119.914 -0.435 0.000 2.851 187 V HA 0.199 4.319 4.120 -0.001 0.000 0.307 187 V C -1.316 174.478 176.094 -0.500 0.000 1.129 187 V CA -0.694 61.358 62.300 -0.414 0.000 0.932 187 V CB 2.133 33.800 31.823 -0.261 0.000 1.024 187 V HN 0.120 nan 8.190 nan 0.000 0.426 188 F N 3.861 123.673 119.950 -0.229 0.000 2.436 188 F HA 0.646 5.172 4.527 -0.001 0.000 0.340 188 F C 0.284 175.968 175.800 -0.194 0.000 1.113 188 F CA -0.537 57.336 58.000 -0.212 0.000 1.022 188 F CB 1.530 40.421 39.000 -0.182 0.000 1.128 188 F HN 0.231 nan 8.300 nan 0.000 0.466 189 I N 3.065 123.651 120.570 0.027 0.000 2.392 189 I HA 0.624 4.793 4.170 -0.001 0.000 0.295 189 I C -0.299 175.752 176.117 -0.109 0.000 0.985 189 I CA -0.721 60.542 61.300 -0.062 0.000 1.221 189 I CB 1.592 39.559 38.000 -0.054 0.000 1.366 189 I HN 0.622 nan 8.210 nan 0.000 0.467 190 A N 4.084 126.769 122.820 -0.225 0.000 2.353 190 A HA 0.736 5.055 4.320 -0.001 0.000 0.299 190 A C 0.206 177.690 177.584 -0.168 0.000 1.089 190 A CA -0.303 51.573 52.037 -0.269 0.000 0.736 190 A CB 1.292 19.891 19.000 -0.668 0.000 1.195 190 A HN 0.876 nan 8.150 nan 0.000 0.447 191 G N 0.901 109.653 108.800 -0.080 0.000 2.571 191 G HA2 0.109 4.068 3.960 -0.001 0.000 0.225 191 G HA3 0.109 4.068 3.960 -0.001 0.000 0.225 191 G C 1.201 176.084 174.900 -0.027 0.000 1.731 191 G CA 0.124 45.192 45.100 -0.053 0.000 0.858 191 G HN 0.672 nan 8.290 nan 0.000 0.611 192 R N 0.899 121.405 120.500 0.010 0.000 2.103 192 R HA -0.124 4.215 4.340 -0.001 0.000 0.242 192 R C 2.993 179.320 176.300 0.046 0.000 1.142 192 R CA 1.957 58.076 56.100 0.031 0.000 0.960 192 R CB -0.389 29.942 30.300 0.052 0.000 0.858 192 R HN 0.488 nan 8.270 nan 0.000 0.439 193 S N 0.009 115.751 115.700 0.071 0.000 2.447 193 S HA -0.067 4.402 4.470 -0.001 0.000 0.233 193 S C 1.858 176.531 174.600 0.120 0.000 1.006 193 S CA 0.884 59.166 58.200 0.136 0.000 0.957 193 S CB -0.213 63.148 63.200 0.269 0.000 0.773 193 S HN 0.255 nan 8.310 nan 0.000 0.507 194 I N 0.708 121.291 120.570 0.021 0.000 2.512 194 I HA 0.089 4.258 4.170 -0.001 0.000 0.247 194 I C 2.977 179.099 176.117 0.007 0.000 1.094 194 I CA 0.290 61.592 61.300 0.004 0.000 1.427 194 I CB -0.175 37.777 38.000 -0.079 0.000 1.149 194 I HN 0.148 nan 8.210 nan 0.000 0.438 195 R N 0.909 121.405 120.500 -0.007 0.000 2.096 195 R HA -0.133 4.206 4.340 -0.001 0.000 0.235 195 R C 0.909 177.215 176.300 0.010 0.000 1.127 195 R CA 1.294 57.391 56.100 -0.004 0.000 0.968 195 R CB -0.207 30.085 30.300 -0.012 0.000 0.861 195 R HN 0.351 nan 8.270 nan 0.000 0.440 196 D N -0.009 120.403 120.400 0.020 0.000 2.349 196 D HA 0.124 4.763 4.640 -0.001 0.000 0.214 196 D C 0.105 176.424 176.300 0.033 0.000 1.063 196 D CA 0.076 54.091 54.000 0.025 0.000 0.847 196 D CB 0.311 41.128 40.800 0.028 0.000 0.933 196 D HN 0.136 nan 8.370 nan 0.000 0.513 197 A N 0.665 123.509 122.820 0.040 0.000 2.425 197 A HA 0.442 4.761 4.320 -0.001 0.000 0.242 197 A C 1.687 179.291 177.584 0.033 0.000 1.077 197 A CA 0.336 52.399 52.037 0.044 0.000 0.781 197 A CB 0.583 19.618 19.000 0.059 0.000 1.020 197 A HN 0.139 nan 8.150 nan 0.000 0.494 198 A N 1.238 124.076 122.820 0.030 0.000 1.940 198 A HA 0.051 4.371 4.320 -0.001 0.000 0.219 198 A C 1.537 179.135 177.584 0.023 0.000 1.176 198 A CA 2.131 54.182 52.037 0.024 0.000 0.631 198 A CB -0.344 18.668 19.000 0.021 0.000 0.814 198 A HN 1.365 nan 8.150 nan 0.000 0.446 199 S N -0.960 114.756 115.700 0.027 0.000 2.542 199 S HA 0.505 4.975 4.470 -0.001 0.000 0.245 199 S C -2.079 172.540 174.600 0.033 0.000 1.325 199 S CA -1.458 56.758 58.200 0.026 0.000 1.176 199 S CB 1.003 64.218 63.200 0.025 0.000 1.045 199 S HN 0.049 nan 8.310 nan 0.000 0.481 200 P HA -0.138 nan 4.420 nan 0.000 0.217 200 P C 1.489 178.805 177.300 0.028 0.000 1.151 200 P CA 0.855 63.971 63.100 0.027 0.000 0.849 200 P CB 0.161 31.869 31.700 0.013 0.000 0.787 201 V N -0.234 119.694 119.914 0.023 0.000 2.295 201 V HA -0.218 3.901 4.120 -0.001 0.000 0.246 201 V C 2.486 178.601 176.094 0.035 0.000 1.049 201 V CA 1.999 64.312 62.300 0.021 0.000 1.024 201 V CB -1.050 30.783 31.823 0.017 0.000 0.648 201 V HN 0.088 nan 8.190 nan 0.000 0.447 202 E N 0.314 120.536 120.200 0.037 0.000 2.152 202 E HA -0.086 4.264 4.350 -0.001 0.000 0.192 202 E C 2.133 178.772 176.600 0.065 0.000 0.983 202 E CA 1.294 57.718 56.400 0.041 0.000 0.818 202 E CB -0.440 29.278 29.700 0.030 0.000 0.758 202 E HN 0.518 nan 8.360 nan 0.000 0.467 203 A N 0.747 123.618 122.820 0.086 0.000 1.877 203 A HA -0.077 4.243 4.320 -0.001 0.000 0.216 203 A C 2.430 180.166 177.584 0.253 0.000 1.186 203 A CA 2.105 54.236 52.037 0.156 0.000 0.620 203 A CB -1.011 18.084 19.000 0.158 0.000 0.822 203 A HN 0.336 nan 8.150 nan 0.000 0.443 204 A N -0.252 122.659 122.820 0.151 0.000 1.883 204 A HA -0.191 4.128 4.320 -0.001 0.000 0.217 204 A C 2.253 179.923 177.584 0.143 0.000 1.186 204 A CA 1.679 53.789 52.037 0.121 0.000 0.624 204 A CB -0.501 18.513 19.000 0.024 0.000 0.822 204 A HN 0.548 nan 8.150 nan 0.000 0.444 205 R N -0.692 119.865 120.500 0.096 0.000 2.096 205 R HA -0.155 4.184 4.340 -0.001 0.000 0.235 205 R C 2.510 178.858 176.300 0.079 0.000 1.127 205 R CA 1.711 57.856 56.100 0.074 0.000 0.968 205 R CB -0.326 30.002 30.300 0.046 0.000 0.861 205 R HN 0.703 nan 8.270 nan 0.000 0.440 206 Q N -0.500 119.345 119.800 0.076 0.000 2.084 206 Q HA -0.158 4.181 4.340 -0.001 0.000 0.202 206 Q C 1.850 177.845 176.000 -0.008 0.000 0.978 206 Q CA 1.517 57.328 55.803 0.012 0.000 0.844 206 Q CB -0.143 28.572 28.738 -0.038 0.000 0.898 206 Q HN 0.270 nan 8.270 nan 0.000 0.426 207 F N 1.227 121.171 119.950 -0.010 0.000 2.095 207 F HA -0.222 4.305 4.527 0.000 0.000 0.298 207 F C 2.340 178.140 175.800 -0.000 0.000 1.104 207 F CA 1.205 59.192 58.000 -0.023 0.000 1.232 207 F CB -0.013 38.966 39.000 -0.035 0.000 0.987 207 F HN -0.077 nan 8.300 nan 0.000 0.475 208 K N 0.223 120.741 120.400 0.197 0.000 2.057 208 K HA -0.110 4.210 4.320 -0.001 0.000 0.207 208 K C 2.147 178.807 176.600 0.101 0.000 1.049 208 K CA 1.214 57.578 56.287 0.128 0.000 0.931 208 K CB -0.458 32.095 32.500 0.088 0.000 0.714 208 K HN 0.289 nan 8.250 nan 0.000 0.440 209 R N 0.159 120.702 120.500 0.073 0.000 2.081 209 R HA -0.071 4.269 4.340 -0.001 0.000 0.235 209 R C 2.575 178.908 176.300 0.056 0.000 1.131 209 R CA 1.426 57.558 56.100 0.053 0.000 0.960 209 R CB -0.369 29.947 30.300 0.027 0.000 0.856 209 R HN 0.092 nan 8.270 nan 0.000 0.436 210 S N 0.712 116.434 115.700 0.036 0.000 2.368 210 S HA -0.068 4.401 4.470 -0.001 0.000 0.224 210 S C 1.942 176.627 174.600 0.141 0.000 1.029 210 S CA 0.903 59.122 58.200 0.031 0.000 0.988 210 S CB -0.088 63.076 63.200 -0.059 0.000 0.838 210 S HN 0.183 nan 8.310 nan 0.000 0.462 211 I N 1.543 122.231 120.570 0.195 0.000 2.226 211 I HA -0.186 3.984 4.170 -0.001 0.000 0.245 211 I C 2.730 179.064 176.117 0.360 0.000 1.100 211 I CA 1.203 62.719 61.300 0.360 0.000 1.374 211 I CB -0.454 37.691 38.000 0.241 0.000 1.057 211 I HN 0.367 nan 8.210 nan 0.000 0.413 212 A N -0.038 122.908 122.820 0.210 0.000 1.933 212 A HA -0.196 4.123 4.320 -0.001 0.000 0.218 212 A C 2.258 179.933 177.584 0.151 0.000 1.175 212 A CA 1.469 53.608 52.037 0.170 0.000 0.628 212 A CB -0.375 18.690 19.000 0.109 0.000 0.814 212 A HN 0.318 nan 8.150 nan 0.000 0.444 213 E N -0.042 120.228 120.200 0.117 0.000 2.047 213 E HA -0.088 4.262 4.350 -0.001 0.000 0.191 213 E C 2.031 178.658 176.600 0.045 0.000 0.987 213 E CA 0.985 57.423 56.400 0.064 0.000 0.799 213 E CB -0.347 29.371 29.700 0.029 0.000 0.752 213 E HN 0.662 nan 8.360 nan 0.000 0.449 214 L N -1.076 120.189 121.223 0.071 0.000 2.156 214 L HA -0.059 4.281 4.340 -0.001 0.000 0.208 214 L C 2.006 178.711 176.870 -0.276 0.000 1.095 214 L CA 0.673 55.429 54.840 -0.140 0.000 0.770 214 L CB -0.099 41.810 42.059 -0.251 0.000 0.914 214 L HN 0.191 nan 8.230 nan 0.000 0.439 215 W N -0.050 121.293 121.300 0.071 0.000 3.008 215 W HA 0.322 4.982 4.660 0.000 0.000 0.355 215 W C 0.951 177.504 176.519 0.055 0.000 1.095 215 W CA -0.157 57.232 57.345 0.074 0.000 1.738 215 W CB 0.124 29.643 29.460 0.099 0.000 1.091 215 W HN -0.015 nan 8.180 nan 0.000 0.574 216 G N 0.000 108.910 108.800 0.184 0.000 5.446 216 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 216 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 216 G CA 0.000 45.173 45.100 0.122 0.000 0.502 216 G HN 0.000 nan 8.290 nan 0.000 0.925