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 3l7x_1_A DATA FIRST_RESID -20 DATA SEQUENCE LVPRGSHMAS MTGGQQMGXG SMNDCLFCKI VAGDIPSSKV YEDEDVLAFL DATA SEQUENCE DISQATKGHT LVIPKEHVRN ALEMTQTQAA NLFARIPKIA RALQKATKAD DATA SEQUENCE GLNIINNNEE TAGQTVFHAH VHLVPRFAXS DEFDIRFVQH EPDFTRLGQL DATA SEQUENCE AEDIQKEIE 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 -20 L HA 0.000 nan 4.340 nan 0.000 0.249 -20 L C 0.000 176.873 176.870 0.006 0.000 1.165 -20 L CA 0.000 54.845 54.840 0.008 0.000 0.813 -20 L CB 0.000 42.064 42.059 0.008 0.000 0.961 -19 V N 2.734 122.652 119.914 0.007 0.000 2.740 -19 V HA 0.501 4.648 4.120 0.045 0.000 0.303 -19 V C -1.387 174.708 176.094 0.000 0.000 1.054 -19 V CA -0.712 61.589 62.300 0.001 0.000 1.106 -19 V CB 1.368 33.193 31.823 0.003 0.000 0.957 -19 V HN 1.036 nan 8.190 nan 0.000 0.486 -18 P HA 0.347 nan 4.420 nan 0.000 0.272 -18 P C -0.636 176.664 177.300 -0.000 0.000 1.223 -18 P CA -0.211 62.888 63.100 -0.002 0.000 0.784 -18 P CB 0.548 32.244 31.700 -0.006 0.000 0.923 -17 R N 0.185 120.688 120.500 0.004 0.000 2.960 -17 R HA 0.772 5.139 4.340 0.045 0.000 0.249 -17 R C -0.234 176.071 176.300 0.009 0.000 1.192 -17 R CA -0.647 55.456 56.100 0.006 0.000 1.035 -17 R CB 1.478 31.783 30.300 0.008 0.000 1.234 -17 R HN 0.805 nan 8.270 nan 0.000 0.493 -16 G N 0.490 109.298 108.800 0.013 0.000 3.152 -16 G HA2 -0.002 3.985 3.960 0.045 0.000 0.666 -16 G HA3 -0.002 3.985 3.960 0.045 0.000 0.666 -16 G C -0.948 173.971 174.900 0.031 0.000 1.205 -16 G CA -0.140 44.971 45.100 0.019 0.000 1.178 -16 G HN 0.551 nan 8.290 nan 0.000 0.510 -15 S N 0.785 116.509 115.700 0.040 0.000 2.547 -15 S HA 0.644 5.141 4.470 0.045 0.000 0.270 -15 S C 1.013 175.669 174.600 0.093 0.000 1.150 -15 S CA 0.360 58.604 58.200 0.073 0.000 0.850 -15 S CB 0.817 64.034 63.200 0.028 0.000 1.118 -15 S HN 1.727 nan 8.310 nan 0.000 0.461 -14 H N 2.208 121.278 119.070 -0.000 0.000 2.545 -14 H HA 0.273 4.857 4.556 0.047 0.000 0.282 -14 H C 0.912 176.242 175.328 0.003 0.000 1.020 -14 H CA 0.961 57.009 56.048 0.001 0.000 1.243 -14 H CB 0.035 29.797 29.762 -0.000 0.000 1.377 -14 H HN 0.310 nan 8.280 nan 0.000 0.581 -13 M N 1.560 120.913 119.600 -0.411 0.000 2.771 -13 M HA 0.398 4.905 4.480 0.045 0.000 0.341 -13 M C 0.274 176.490 176.300 -0.139 0.000 1.226 -13 M CA -0.462 54.631 55.300 -0.344 0.000 0.955 -13 M CB 0.112 32.459 32.600 -0.422 0.000 1.318 -13 M HN 0.367 nan 8.290 nan 0.000 0.514 -12 A N 1.141 123.916 122.820 -0.075 0.000 2.531 -12 A HA 0.268 4.614 4.320 0.045 0.000 0.236 -12 A C 0.590 178.159 177.584 -0.025 0.000 1.062 -12 A CA 0.306 52.325 52.037 -0.031 0.000 0.760 -12 A CB 0.165 19.160 19.000 -0.009 0.000 0.995 -12 A HN 0.412 nan 8.150 nan 0.000 0.501 -11 S N 1.591 117.285 115.700 -0.011 0.000 2.508 -11 S HA 0.443 4.940 4.470 0.045 0.000 0.284 -11 S C 1.499 176.101 174.600 0.004 0.000 1.192 -11 S CA 0.078 58.276 58.200 -0.002 0.000 1.070 -11 S CB 0.852 64.055 63.200 0.006 0.000 1.004 -11 S HN 1.530 nan 8.310 nan 0.000 0.493 -10 M N 3.254 122.856 119.600 0.004 0.000 2.260 -10 M HA -0.039 4.468 4.480 0.045 0.000 0.261 -10 M C 1.881 178.187 176.300 0.010 0.000 1.066 -10 M CA 2.678 57.982 55.300 0.007 0.000 1.082 -10 M CB -2.135 30.469 32.600 0.007 0.000 1.388 -10 M HN 0.987 nan 8.290 nan 0.000 0.419 -9 T N -3.229 111.333 114.554 0.012 0.000 3.145 -9 T HA 0.505 4.882 4.350 0.045 0.000 0.255 -9 T C 0.862 175.573 174.700 0.019 0.000 1.039 -9 T CA 0.523 62.633 62.100 0.015 0.000 0.928 -9 T CB -0.822 68.056 68.868 0.018 0.000 1.029 -9 T HN 2.312 nan 8.240 nan 0.000 0.554 -8 G N -0.680 108.130 108.800 0.017 0.000 2.674 -8 G HA2 0.449 4.436 3.960 0.045 0.000 0.686 -8 G HA3 0.449 4.436 3.960 0.045 0.000 0.686 -8 G C 0.146 175.060 174.900 0.024 0.000 1.195 -8 G CA -0.456 44.656 45.100 0.021 0.000 0.776 -8 G HN 1.679 nan 8.290 nan 0.000 0.654 -7 G N 0.445 109.260 108.800 0.025 0.000 2.542 -7 G HA2 0.227 4.214 3.960 0.045 0.000 0.235 -7 G HA3 0.227 4.214 3.960 0.045 0.000 0.235 -7 G C -0.143 174.769 174.900 0.021 0.000 1.286 -7 G CA 0.734 45.853 45.100 0.032 0.000 0.904 -7 G HN 1.577 nan 8.290 nan 0.000 0.577 -6 Q N -0.004 119.813 119.800 0.028 0.000 2.377 -6 Q HA 0.554 4.921 4.340 0.045 0.000 0.271 -6 Q C -0.140 175.864 176.000 0.006 0.000 1.077 -6 Q CA -0.685 55.117 55.803 -0.001 0.000 0.820 -6 Q CB 2.037 30.771 28.738 -0.006 0.000 1.347 -6 Q HN 0.637 nan 8.270 nan 0.000 0.444 -5 Q N 1.102 120.889 119.800 -0.022 0.000 2.354 -5 Q HA 0.281 4.648 4.340 0.045 0.000 0.244 -5 Q C -0.493 175.495 176.000 -0.021 0.000 0.969 -5 Q CA -0.226 55.569 55.803 -0.014 0.000 0.885 -5 Q CB 0.695 29.415 28.738 -0.030 0.000 1.241 -5 Q HN 0.310 nan 8.270 nan 0.000 0.461 -4 M N 1.979 121.580 119.600 0.002 0.000 2.143 -4 M HA 0.272 4.779 4.480 0.045 0.000 0.348 -4 M C 0.327 176.618 176.300 -0.016 0.000 1.375 -4 M CA 0.138 55.437 55.300 -0.003 0.000 1.124 -4 M CB -0.113 32.504 32.600 0.029 0.000 1.669 -4 M HN 0.740 nan 8.290 nan 0.000 0.469 0 S N -0.570 115.144 115.700 0.023 0.000 2.588 0 S HA 0.698 5.195 4.470 0.045 0.000 0.269 0 S C -1.076 173.497 174.600 -0.045 0.000 1.157 0 S CA -0.503 57.713 58.200 0.027 0.000 0.824 0 S CB 1.816 65.054 63.200 0.063 0.000 1.126 0 S HN 0.597 nan 8.310 nan 0.000 0.464 1 M N 2.969 122.485 119.600 -0.141 0.000 2.200 1 M HA 0.486 4.992 4.480 0.045 0.000 0.355 1 M C -0.377 175.861 176.300 -0.103 0.000 1.283 1 M CA -0.006 55.141 55.300 -0.256 0.000 1.124 1 M CB -0.116 32.032 32.600 -0.755 0.000 1.625 1 M HN 0.760 nan 8.290 nan 0.000 0.463 2 N N 2.435 121.093 118.700 -0.069 0.000 2.444 2 N HA 0.149 4.916 4.740 0.045 0.000 0.255 2 N C -0.559 174.940 175.510 -0.017 0.000 1.255 2 N CA 0.384 53.418 53.050 -0.027 0.000 0.933 2 N CB 0.325 38.802 38.487 -0.018 0.000 1.143 2 N HN 0.644 nan 8.380 nan 0.000 0.453 3 D N -1.127 119.273 120.400 0.000 0.000 2.837 3 D HA -0.200 4.466 4.640 0.045 0.000 0.230 3 D C -0.793 175.522 176.300 0.024 0.000 1.152 3 D CA 0.561 54.567 54.000 0.009 0.000 0.736 3 D CB -1.339 39.465 40.800 0.007 0.000 1.084 3 D HN 0.365 nan 8.370 nan 0.000 0.429 4 C N 0.946 120.268 119.300 0.037 0.000 2.264 4 C HA 0.469 4.956 4.460 0.045 0.000 0.322 4 C C 1.897 176.929 174.990 0.070 0.000 1.210 4 C CA -0.944 58.122 59.018 0.080 0.000 1.539 4 C CB -0.417 27.426 27.740 0.171 0.000 2.167 4 C HN 0.382 nan 8.230 nan 0.000 0.463 5 L N 5.895 127.120 121.223 0.003 0.000 2.079 5 L HA 0.015 4.381 4.340 0.045 0.000 0.210 5 L C 1.640 178.614 176.870 0.174 0.000 1.081 5 L CA 2.399 57.259 54.840 0.033 0.000 0.752 5 L CB -0.656 41.389 42.059 -0.024 0.000 0.896 5 L HN 0.691 nan 8.230 nan 0.000 0.433 6 F N -1.053 118.846 119.950 -0.086 0.000 2.259 6 F HA -0.124 4.429 4.527 0.043 0.000 0.298 6 F C 2.705 178.397 175.800 -0.180 0.000 1.088 6 F CA 0.560 58.419 58.000 -0.236 0.000 1.358 6 F CB -1.799 36.883 39.000 -0.529 0.000 1.040 6 F HN 0.194 nan 8.300 nan 0.000 0.505 7 C N 0.290 119.717 119.300 0.213 0.000 2.425 7 C HA -0.160 4.327 4.460 0.045 0.000 0.277 7 C C 2.709 177.761 174.990 0.103 0.000 1.280 7 C CA 0.824 59.973 59.018 0.218 0.000 1.744 7 C CB -0.909 26.979 27.740 0.245 0.000 1.989 7 C HN 0.399 nan 8.230 nan 0.000 0.491 8 K N 0.499 120.943 120.400 0.073 0.000 2.097 8 K HA -0.047 4.300 4.320 0.045 0.000 0.205 8 K C 1.709 178.300 176.600 -0.015 0.000 1.050 8 K CA 1.196 57.498 56.287 0.024 0.000 0.938 8 K CB -0.199 32.309 32.500 0.014 0.000 0.718 8 K HN 0.500 nan 8.250 nan 0.000 0.442 9 I N 0.656 121.200 120.570 -0.043 0.000 2.179 9 I HA -0.283 3.913 4.170 0.045 0.000 0.242 9 I C 2.161 178.225 176.117 -0.088 0.000 1.088 9 I CA 1.051 62.271 61.300 -0.133 0.000 1.357 9 I CB -0.276 37.532 38.000 -0.320 0.000 1.051 9 I HN -0.070 nan 8.210 nan 0.000 0.409 10 V N 1.096 120.992 119.914 -0.030 0.000 2.392 10 V HA -0.324 3.823 4.120 0.045 0.000 0.249 10 V C 2.563 178.662 176.094 0.009 0.000 1.059 10 V CA 2.083 64.390 62.300 0.011 0.000 1.051 10 V CB -0.981 30.887 31.823 0.075 0.000 0.658 10 V HN 0.536 nan 8.190 nan 0.000 0.455 11 A N -0.879 121.949 122.820 0.013 0.000 2.167 11 A HA 0.309 4.656 4.320 0.045 0.000 0.214 11 A C 2.067 179.644 177.584 -0.010 0.000 1.151 11 A CA 1.245 53.288 52.037 0.010 0.000 0.735 11 A CB -0.508 18.503 19.000 0.018 0.000 0.802 11 A HN 1.283 nan 8.150 nan 0.000 0.467 12 G N -0.753 108.030 108.800 -0.028 0.000 2.143 12 G HA2 -0.264 3.723 3.960 0.045 0.000 0.249 12 G HA3 -0.264 3.723 3.960 0.045 0.000 0.249 12 G C 0.423 175.300 174.900 -0.038 0.000 0.981 12 G CA 0.656 45.732 45.100 -0.040 0.000 0.665 12 G HN 0.427 nan 8.290 nan 0.000 0.528 13 D N -0.103 120.278 120.400 -0.032 0.000 2.194 13 D HA 0.138 4.805 4.640 0.045 0.000 0.204 13 D C 1.437 177.713 176.300 -0.040 0.000 0.964 13 D CA 0.867 54.850 54.000 -0.028 0.000 0.846 13 D CB 0.414 41.205 40.800 -0.016 0.000 0.962 13 D HN 0.566 nan 8.370 nan 0.000 0.490 14 I N 1.466 122.001 120.570 -0.058 0.000 2.509 14 I HA 0.254 4.451 4.170 0.045 0.000 0.293 14 I C -2.403 173.644 176.117 -0.117 0.000 1.020 14 I CA -2.255 58.998 61.300 -0.078 0.000 1.088 14 I CB 2.556 40.510 38.000 -0.077 0.000 1.267 14 I HN -0.309 nan 8.210 nan 0.000 0.430 15 P HA 0.293 nan 4.420 nan 0.000 0.276 15 P C -1.011 176.165 177.300 -0.206 0.000 1.244 15 P CA -0.345 62.677 63.100 -0.130 0.000 0.801 15 P CB 1.183 32.828 31.700 -0.092 0.000 1.006 16 S N -0.748 114.819 115.700 -0.221 0.000 2.607 16 S HA 0.487 4.984 4.470 0.045 0.000 0.273 16 S C -0.708 173.803 174.600 -0.149 0.000 1.148 16 S CA -0.761 57.246 58.200 -0.321 0.000 0.833 16 S CB 0.858 63.663 63.200 -0.658 0.000 1.130 16 S HN 0.157 nan 8.310 nan 0.000 0.470 17 S N 1.607 117.261 115.700 -0.076 0.000 2.955 17 S HA 0.267 4.764 4.470 0.045 0.000 0.294 17 S C -0.144 174.496 174.600 0.067 0.000 1.198 17 S CA -0.642 57.560 58.200 0.003 0.000 1.008 17 S CB -0.498 62.714 63.200 0.021 0.000 1.279 17 S HN 0.492 nan 8.310 nan 0.000 0.508 18 K N 1.488 121.914 120.400 0.044 0.000 2.270 18 K HA 0.207 4.554 4.320 0.045 0.000 0.276 18 K C 1.093 177.728 176.600 0.060 0.000 1.023 18 K CA -0.275 56.056 56.287 0.074 0.000 0.955 18 K CB 0.942 33.459 32.500 0.027 0.000 0.975 18 K HN 0.411 nan 8.250 nan 0.000 0.471 19 V N 0.048 120.008 119.914 0.076 0.000 3.572 19 V HA 0.271 4.418 4.120 0.045 0.000 0.260 19 V C -0.396 175.784 176.094 0.145 0.000 1.324 19 V CA 0.017 62.363 62.300 0.078 0.000 1.068 19 V CB -0.251 31.604 31.823 0.054 0.000 0.837 19 V HN 0.757 nan 8.190 nan 0.000 0.450 20 Y N 0.461 120.749 120.300 -0.021 0.000 2.521 20 Y HA 0.695 5.269 4.550 0.041 0.000 0.328 20 Y C -1.249 174.639 175.900 -0.020 0.000 1.151 20 Y CA -0.772 57.313 58.100 -0.025 0.000 1.054 20 Y CB 1.758 40.193 38.460 -0.042 0.000 1.338 20 Y HN 0.332 nan 8.280 nan 0.000 0.453 21 E N 4.008 123.703 120.200 -0.842 0.000 2.335 21 E HA 0.452 4.829 4.350 0.045 0.000 0.280 21 E C -2.037 174.131 176.600 -0.720 0.000 0.918 21 E CA -0.587 55.480 56.400 -0.555 0.000 0.765 21 E CB 1.866 31.419 29.700 -0.244 0.000 1.218 21 E HN 0.721 nan 8.360 nan 0.000 0.425 22 D N 1.845 122.011 120.400 -0.390 0.000 2.958 22 D HA 0.283 4.950 4.640 0.045 0.000 0.306 22 D C 0.887 177.141 176.300 -0.077 0.000 1.226 22 D CA 0.172 54.048 54.000 -0.207 0.000 1.032 22 D CB -0.192 40.546 40.800 -0.103 0.000 1.400 22 D HN 0.379 nan 8.370 nan 0.000 0.587 23 E N -0.376 119.806 120.200 -0.029 0.000 2.153 23 E HA -0.136 4.241 4.350 0.045 0.000 0.194 23 E C 1.062 177.670 176.600 0.014 0.000 0.988 23 E CA 1.986 58.383 56.400 -0.006 0.000 0.811 23 E CB -0.823 28.880 29.700 0.005 0.000 0.746 23 E HN 0.503 nan 8.360 nan 0.000 0.466 24 D N -1.678 118.739 120.400 0.029 0.000 2.423 24 D HA 0.228 4.895 4.640 0.045 0.000 0.212 24 D C -0.127 176.204 176.300 0.051 0.000 1.060 24 D CA 0.248 54.274 54.000 0.043 0.000 0.872 24 D CB 1.263 42.092 40.800 0.048 0.000 1.012 24 D HN 0.289 nan 8.370 nan 0.000 0.503 25 V N 1.112 121.059 119.914 0.055 0.000 2.925 25 V HA 0.455 4.602 4.120 0.045 0.000 0.311 25 V C -1.294 174.830 176.094 0.050 0.000 1.104 25 V CA -0.951 61.389 62.300 0.067 0.000 0.954 25 V CB 3.102 34.991 31.823 0.109 0.000 1.022 25 V HN -0.089 nan 8.190 nan 0.000 0.427 26 L N 3.544 124.790 121.223 0.038 0.000 2.408 26 L HA 0.981 5.348 4.340 0.045 0.000 0.268 26 L C -0.366 176.492 176.870 -0.020 0.000 0.986 26 L CA -0.182 54.678 54.840 0.034 0.000 0.820 26 L CB 1.748 43.845 42.059 0.063 0.000 1.303 26 L HN 0.805 nan 8.230 nan 0.000 0.411 27 A N 4.331 127.157 122.820 0.010 0.000 2.371 27 A HA 0.889 5.236 4.320 0.045 0.000 0.311 27 A C -1.376 176.153 177.584 -0.092 0.000 1.068 27 A CA -0.392 51.540 52.037 -0.175 0.000 0.744 27 A CB 0.836 19.797 19.000 -0.065 0.000 1.239 27 A HN 0.742 nan 8.150 nan 0.000 0.435 28 F N -0.078 119.784 119.950 -0.148 0.000 2.626 28 F HA 0.712 5.268 4.527 0.048 0.000 0.311 28 F C -0.875 174.830 175.800 -0.159 0.000 1.088 28 F CA -1.453 56.460 58.000 -0.145 0.000 0.949 28 F CB 0.907 39.794 39.000 -0.188 0.000 1.322 28 F HN 0.407 nan 8.300 nan 0.000 0.461 29 L N 2.232 123.522 121.223 0.111 0.000 2.490 29 L HA 0.104 4.471 4.340 0.045 0.000 0.274 29 L C 0.353 177.253 176.870 0.048 0.000 1.201 29 L CA 0.073 54.925 54.840 0.019 0.000 0.869 29 L CB 0.073 42.151 42.059 0.031 0.000 1.123 29 L HN 0.647 nan 8.230 nan 0.000 0.484 30 D N 2.760 123.057 120.400 -0.172 0.000 2.371 30 D HA 0.021 4.688 4.640 0.045 0.000 0.256 30 D C 0.941 177.199 176.300 -0.070 0.000 1.193 30 D CA -0.220 53.653 54.000 -0.213 0.000 0.881 30 D CB 1.212 41.541 40.800 -0.784 0.000 1.143 30 D HN 0.333 nan 8.370 nan 0.000 0.473 31 I N 3.198 123.773 120.570 0.008 0.000 2.530 31 I HA -0.266 3.931 4.170 0.045 0.000 0.257 31 I C 2.401 178.544 176.117 0.043 0.000 1.179 31 I CA 1.074 62.387 61.300 0.022 0.000 1.440 31 I CB -0.190 37.819 38.000 0.016 0.000 1.087 31 I HN 0.419 nan 8.210 nan 0.000 0.440 32 S N -0.755 114.984 115.700 0.065 0.000 2.527 32 S HA -0.042 4.454 4.470 0.045 0.000 0.222 32 S C 0.869 175.566 174.600 0.161 0.000 0.985 32 S CA -0.229 58.039 58.200 0.113 0.000 0.921 32 S CB -0.113 63.178 63.200 0.152 0.000 0.772 32 S HN 0.438 nan 8.310 nan 0.000 0.529 33 Q N 0.268 120.181 119.800 0.188 0.000 2.439 33 Q HA -0.216 4.151 4.340 0.045 0.000 0.361 33 Q C 1.142 177.286 176.000 0.241 0.000 1.408 33 Q CA 0.708 56.649 55.803 0.230 0.000 1.052 33 Q CB -2.057 26.753 28.738 0.119 0.000 1.233 33 Q HN 0.749 nan 8.270 nan 0.000 0.347 34 A N 0.410 123.438 122.820 0.347 0.000 1.948 34 A HA -0.115 4.231 4.320 0.045 0.000 0.220 34 A C 1.178 178.780 177.584 0.029 0.000 1.177 34 A CA 2.232 54.322 52.037 0.087 0.000 0.636 34 A CB 0.009 18.890 19.000 -0.198 0.000 0.815 34 A HN 0.765 nan 8.150 nan 0.000 0.449 35 T N -4.107 110.440 114.554 -0.012 0.000 2.838 35 T HA 0.488 4.865 4.350 0.045 0.000 0.292 35 T C -0.536 174.252 174.700 0.148 0.000 1.113 35 T CA -0.773 61.378 62.100 0.086 0.000 1.008 35 T CB 1.317 70.253 68.868 0.114 0.000 1.259 35 T HN 0.234 nan 8.240 nan 0.000 0.520 36 K N 0.210 120.708 120.400 0.163 0.000 2.412 36 K HA 0.386 4.733 4.320 0.045 0.000 0.284 36 K C 1.264 177.995 176.600 0.218 0.000 1.046 36 K CA 1.128 57.478 56.287 0.106 0.000 0.999 36 K CB -0.605 31.826 32.500 -0.114 0.000 0.941 36 K HN 1.215 nan 8.250 nan 0.000 0.474 37 G N 2.853 111.741 108.800 0.147 0.000 2.175 37 G HA2 -0.264 3.723 3.960 0.045 0.000 0.244 37 G HA3 -0.264 3.723 3.960 0.045 0.000 0.244 37 G C -0.116 174.863 174.900 0.132 0.000 0.982 37 G CA 0.362 45.540 45.100 0.130 0.000 0.641 37 G HN 0.908 nan 8.290 nan 0.000 0.527 38 H N 1.584 120.666 119.070 0.020 0.000 3.125 38 H HA 0.513 5.095 4.556 0.043 0.000 0.310 38 H C 0.123 175.434 175.328 -0.027 0.000 0.980 38 H CA 1.657 57.696 56.048 -0.015 0.000 1.422 38 H CB 0.268 30.029 29.762 -0.001 0.000 1.432 38 H HN 0.144 nan 8.280 nan 0.000 0.577 39 T N 6.461 121.044 114.554 0.048 0.000 2.900 39 T HA 0.462 4.839 4.350 0.045 0.000 0.295 39 T C -0.313 174.209 174.700 -0.297 0.000 1.044 39 T CA -0.810 61.185 62.100 -0.173 0.000 0.995 39 T CB 1.126 69.925 68.868 -0.116 0.000 1.072 39 T HN 0.450 nan 8.240 nan 0.000 0.473 40 L N 2.238 123.098 121.223 -0.605 0.000 2.329 40 L HA 0.721 5.088 4.340 0.045 0.000 0.279 40 L C -0.724 175.697 176.870 -0.748 0.000 1.014 40 L CA -1.155 53.260 54.840 -0.708 0.000 0.814 40 L CB 1.815 43.273 42.059 -1.001 0.000 1.257 40 L HN 0.310 nan 8.230 nan 0.000 0.424 41 V N 4.417 124.050 119.914 -0.468 0.000 2.384 41 V HA 0.492 4.639 4.120 0.045 0.000 0.287 41 V C -0.019 175.899 176.094 -0.294 0.000 1.020 41 V CA -0.491 61.589 62.300 -0.366 0.000 0.850 41 V CB 1.679 33.339 31.823 -0.272 0.000 0.987 41 V HN 0.612 nan 8.190 nan 0.000 0.436 42 I N 3.267 123.696 120.570 -0.235 0.000 2.740 42 I HA 0.791 4.988 4.170 0.045 0.000 0.303 42 I C -2.745 173.394 176.117 0.036 0.000 1.044 42 I CA -2.804 58.459 61.300 -0.062 0.000 1.064 42 I CB 2.832 40.785 38.000 -0.077 0.000 1.249 42 I HN 0.345 nan 8.210 nan 0.000 0.433 43 P HA 0.239 nan 4.420 nan 0.000 0.278 43 P C -0.422 177.014 177.300 0.226 0.000 1.238 43 P CA -0.363 62.808 63.100 0.120 0.000 0.794 43 P CB 1.296 33.037 31.700 0.069 0.000 0.955 44 K N 0.734 121.222 120.400 0.146 0.000 2.097 44 K HA -0.111 4.236 4.320 0.045 0.000 0.205 44 K C 0.943 177.656 176.600 0.188 0.000 1.050 44 K CA 1.034 57.417 56.287 0.161 0.000 0.938 44 K CB 0.062 32.616 32.500 0.091 0.000 0.718 44 K HN 0.575 nan 8.250 nan 0.000 0.442 45 E N 1.680 121.954 120.200 0.123 0.000 2.299 45 E HA -0.060 4.317 4.350 0.045 0.000 0.272 45 E C -0.858 175.759 176.600 0.029 0.000 1.043 45 E CA -0.176 56.279 56.400 0.092 0.000 0.895 45 E CB 0.414 30.146 29.700 0.054 0.000 1.011 45 E HN 0.111 nan 8.360 nan 0.000 0.432 46 H N 3.174 122.204 119.070 -0.067 0.000 2.886 46 H HA 0.282 4.866 4.556 0.047 0.000 0.329 46 H C -0.921 174.274 175.328 -0.223 0.000 1.044 46 H CA 0.091 55.947 56.048 -0.319 0.000 1.456 46 H CB 0.818 30.507 29.762 -0.122 0.000 1.464 46 H HN 0.230 nan 8.280 nan 0.000 0.573 47 V N 5.970 125.455 119.914 -0.715 0.000 3.087 47 V HA 0.243 4.390 4.120 0.045 0.000 0.306 47 V C 0.876 176.694 176.094 -0.461 0.000 1.187 47 V CA -0.759 61.327 62.300 -0.357 0.000 0.999 47 V CB 1.919 33.657 31.823 -0.142 0.000 1.049 47 V HN 1.008 nan 8.190 nan 0.000 0.431 48 R N 2.962 123.380 120.500 -0.137 0.000 2.066 48 R HA 0.040 4.407 4.340 0.045 0.000 0.232 48 R C 0.327 176.645 176.300 0.030 0.000 1.131 48 R CA 2.219 58.325 56.100 0.011 0.000 0.955 48 R CB 0.124 30.520 30.300 0.160 0.000 0.851 48 R HN 0.958 nan 8.270 nan 0.000 0.432 49 N N -4.166 114.546 118.700 0.020 0.000 3.356 49 N HA 0.097 4.864 4.740 0.045 0.000 0.246 49 N C -0.347 175.187 175.510 0.040 0.000 1.480 49 N CA -0.038 53.029 53.050 0.028 0.000 0.877 49 N CB 0.324 38.843 38.487 0.052 0.000 1.431 49 N HN -0.083 nan 8.380 nan 0.000 0.500 50 A N -0.208 122.648 122.820 0.059 0.000 2.015 50 A HA 0.115 4.462 4.320 0.045 0.000 0.219 50 A C 1.789 179.408 177.584 0.059 0.000 1.163 50 A CA 0.936 53.023 52.037 0.082 0.000 0.646 50 A CB -0.981 18.091 19.000 0.120 0.000 0.806 50 A HN 0.566 nan 8.150 nan 0.000 0.448 51 L N -0.543 120.712 121.223 0.052 0.000 2.189 51 L HA -0.206 4.161 4.340 0.045 0.000 0.214 51 L C 1.678 178.572 176.870 0.041 0.000 1.097 51 L CA 1.469 56.336 54.840 0.044 0.000 0.764 51 L CB -0.365 41.724 42.059 0.049 0.000 0.900 51 L HN 0.486 nan 8.230 nan 0.000 0.436 52 E N -0.942 119.284 120.200 0.043 0.000 2.451 52 E HA 0.178 4.555 4.350 0.045 0.000 0.194 52 E C 0.224 176.843 176.600 0.030 0.000 1.027 52 E CA -0.257 56.165 56.400 0.036 0.000 0.914 52 E CB 0.414 30.139 29.700 0.042 0.000 1.054 52 E HN 0.415 nan 8.360 nan 0.000 0.461 53 M N 1.151 120.772 119.600 0.035 0.000 2.359 53 M HA 0.149 4.656 4.480 0.045 0.000 0.322 53 M C 0.739 177.058 176.300 0.033 0.000 1.166 53 M CA -0.356 54.965 55.300 0.036 0.000 1.067 53 M CB 1.303 33.937 32.600 0.057 0.000 1.523 53 M HN -0.037 nan 8.290 nan 0.000 0.467 54 T N -1.541 113.031 114.554 0.031 0.000 2.816 54 T HA 0.141 4.518 4.350 0.045 0.000 0.282 54 T C 0.892 175.612 174.700 0.034 0.000 0.993 54 T CA -0.612 61.505 62.100 0.028 0.000 0.994 54 T CB 0.696 69.579 68.868 0.024 0.000 1.025 54 T HN 0.822 nan 8.240 nan 0.000 0.529 55 Q N 0.093 119.909 119.800 0.027 0.000 2.167 55 Q HA -0.082 4.284 4.340 0.045 0.000 0.202 55 Q C 1.941 177.964 176.000 0.038 0.000 0.970 55 Q CA 1.576 57.396 55.803 0.028 0.000 0.855 55 Q CB -1.052 27.696 28.738 0.017 0.000 0.911 55 Q HN 0.714 nan 8.270 nan 0.000 0.438 56 T N 1.391 115.966 114.554 0.035 0.000 2.777 56 T HA -0.149 4.228 4.350 0.045 0.000 0.266 56 T C 1.761 176.491 174.700 0.051 0.000 1.040 56 T CA 1.583 63.706 62.100 0.039 0.000 1.141 56 T CB -0.145 68.741 68.868 0.031 0.000 0.868 56 T HN 0.383 nan 8.240 nan 0.000 0.444 57 Q N 0.485 120.315 119.800 0.050 0.000 2.096 57 Q HA -0.047 4.319 4.340 0.045 0.000 0.204 57 Q C 2.645 178.701 176.000 0.093 0.000 0.982 57 Q CA 1.496 57.333 55.803 0.056 0.000 0.850 57 Q CB -0.264 28.499 28.738 0.042 0.000 0.901 57 Q HN 0.550 nan 8.270 nan 0.000 0.422 58 A N 0.752 123.643 122.820 0.119 0.000 1.897 58 A HA -0.007 4.340 4.320 0.045 0.000 0.215 58 A C 2.263 179.996 177.584 0.250 0.000 1.181 58 A CA 1.294 53.464 52.037 0.221 0.000 0.620 58 A CB -0.681 18.406 19.000 0.146 0.000 0.821 58 A HN 0.380 nan 8.150 nan 0.000 0.443 59 A N 0.366 123.267 122.820 0.135 0.000 1.902 59 A HA -0.196 4.151 4.320 0.045 0.000 0.217 59 A C 1.960 179.617 177.584 0.121 0.000 1.181 59 A CA 1.849 53.955 52.037 0.115 0.000 0.623 59 A CB -0.621 18.417 19.000 0.064 0.000 0.818 59 A HN 0.511 nan 8.150 nan 0.000 0.443 60 N N -0.314 118.442 118.700 0.093 0.000 2.120 60 N HA -0.121 4.646 4.740 0.045 0.000 0.188 60 N C 1.611 177.155 175.510 0.056 0.000 1.024 60 N CA 1.436 54.528 53.050 0.069 0.000 0.852 60 N CB -0.527 37.992 38.487 0.053 0.000 1.003 60 N HN 0.406 nan 8.380 nan 0.000 0.424 61 L N -0.136 121.115 121.223 0.046 0.000 2.017 61 L HA 0.000 4.367 4.340 0.045 0.000 0.208 61 L C 1.586 178.365 176.870 -0.151 0.000 1.073 61 L CA 1.616 56.407 54.840 -0.081 0.000 0.745 61 L CB -0.723 41.238 42.059 -0.163 0.000 0.894 61 L HN 0.019 nan 8.230 nan 0.000 0.432 62 F N -0.740 119.210 119.950 -0.001 0.000 2.664 62 F HA 0.167 4.697 4.527 0.005 0.000 0.296 62 F C 2.338 178.126 175.800 -0.021 0.000 1.125 62 F CA 0.597 58.589 58.000 -0.013 0.000 1.444 62 F CB -0.688 38.306 39.000 -0.009 0.000 1.114 62 F HN 0.151 nan 8.300 nan 0.000 0.576 63 A N 0.567 123.468 122.820 0.135 0.000 1.948 63 A HA -0.193 4.154 4.320 0.045 0.000 0.220 63 A C 2.186 179.780 177.584 0.016 0.000 1.177 63 A CA 1.433 53.512 52.037 0.071 0.000 0.636 63 A CB -0.350 18.683 19.000 0.056 0.000 0.815 63 A HN 0.170 nan 8.150 nan 0.000 0.449 64 R N -0.393 120.093 120.500 -0.024 0.000 2.275 64 R HA 0.221 4.587 4.340 0.045 0.000 0.199 64 R C 1.663 177.861 176.300 -0.169 0.000 0.989 64 R CA 0.490 56.520 56.100 -0.118 0.000 1.016 64 R CB -0.910 29.308 30.300 -0.137 0.000 0.918 64 R HN 0.625 nan 8.270 nan 0.000 0.473 65 I N 1.673 122.188 120.570 -0.091 0.000 2.252 65 I HA -0.134 4.063 4.170 0.045 0.000 0.245 65 I C -0.706 175.367 176.117 -0.073 0.000 1.102 65 I CA 0.948 62.193 61.300 -0.091 0.000 1.385 65 I CB -1.083 36.896 38.000 -0.035 0.000 1.064 65 I HN 0.034 nan 8.210 nan 0.000 0.414 66 P HA -0.230 nan 4.420 nan 0.000 0.215 66 P C 1.514 178.769 177.300 -0.074 0.000 1.153 66 P CA 1.495 64.571 63.100 -0.040 0.000 0.853 66 P CB -0.095 31.593 31.700 -0.020 0.000 0.788 67 K N 0.035 120.370 120.400 -0.109 0.000 2.057 67 K HA -0.115 4.232 4.320 0.045 0.000 0.206 67 K C 1.961 178.460 176.600 -0.167 0.000 1.050 67 K CA 1.383 57.591 56.287 -0.132 0.000 0.935 67 K CB -0.561 31.844 32.500 -0.158 0.000 0.715 67 K HN 0.073 nan 8.250 nan 0.000 0.439 68 I N 1.306 121.735 120.570 -0.235 0.000 2.252 68 I HA -0.210 3.987 4.170 0.045 0.000 0.245 68 I C 2.602 178.645 176.117 -0.122 0.000 1.102 68 I CA 1.093 62.261 61.300 -0.221 0.000 1.385 68 I CB -0.389 37.445 38.000 -0.276 0.000 1.064 68 I HN 0.246 nan 8.210 nan 0.000 0.414 69 A N 0.902 123.662 122.820 -0.101 0.000 1.902 69 A HA -0.203 4.144 4.320 0.045 0.000 0.217 69 A C 2.418 179.967 177.584 -0.058 0.000 1.181 69 A CA 1.481 53.477 52.037 -0.068 0.000 0.623 69 A CB -0.561 18.409 19.000 -0.050 0.000 0.818 69 A HN 0.302 nan 8.150 nan 0.000 0.443 70 R N -0.672 119.793 120.500 -0.058 0.000 2.073 70 R HA -0.097 4.269 4.340 0.045 0.000 0.234 70 R C 2.530 178.808 176.300 -0.036 0.000 1.134 70 R CA 1.253 57.327 56.100 -0.044 0.000 0.952 70 R CB -0.469 29.806 30.300 -0.040 0.000 0.850 70 R HN 0.522 nan 8.270 nan 0.000 0.433 71 A N 1.158 123.953 122.820 -0.042 0.000 1.877 71 A HA -0.170 4.177 4.320 0.045 0.000 0.216 71 A C 2.072 179.648 177.584 -0.014 0.000 1.186 71 A CA 1.079 53.101 52.037 -0.025 0.000 0.620 71 A CB -0.525 18.459 19.000 -0.027 0.000 0.822 71 A HN 0.214 nan 8.150 nan 0.000 0.443 72 L N -0.074 121.135 121.223 -0.023 0.000 2.042 72 L HA -0.231 4.136 4.340 0.045 0.000 0.210 72 L C 2.609 179.478 176.870 -0.002 0.000 1.076 72 L CA 2.658 57.493 54.840 -0.008 0.000 0.749 72 L CB -0.719 41.326 42.059 -0.023 0.000 0.893 72 L HN 0.647 nan 8.230 nan 0.000 0.432 73 Q N -0.857 118.926 119.800 -0.027 0.000 2.084 73 Q HA -0.237 4.130 4.340 0.045 0.000 0.202 73 Q C 2.181 178.178 176.000 -0.004 0.000 0.978 73 Q CA 1.705 57.485 55.803 -0.038 0.000 0.844 73 Q CB -0.008 28.696 28.738 -0.057 0.000 0.898 73 Q HN 0.510 nan 8.270 nan 0.000 0.426 74 K N -0.052 120.348 120.400 -0.001 0.000 2.025 74 K HA -0.105 4.242 4.320 0.045 0.000 0.207 74 K C 2.143 178.760 176.600 0.029 0.000 1.049 74 K CA 1.121 57.414 56.287 0.011 0.000 0.933 74 K CB -0.213 32.290 32.500 0.005 0.000 0.714 74 K HN 0.249 nan 8.250 nan 0.000 0.438 75 A N 1.231 124.070 122.820 0.031 0.000 1.940 75 A HA -0.159 4.188 4.320 0.045 0.000 0.219 75 A C 2.161 179.786 177.584 0.068 0.000 1.176 75 A CA 2.300 54.362 52.037 0.042 0.000 0.631 75 A CB -0.832 18.191 19.000 0.038 0.000 0.814 75 A HN 0.510 nan 8.150 nan 0.000 0.446 76 T N -4.107 110.509 114.554 0.103 0.000 3.060 76 T HA 0.209 4.585 4.350 0.045 0.000 0.249 76 T C 0.570 175.423 174.700 0.255 0.000 1.079 76 T CA 0.500 62.717 62.100 0.196 0.000 1.013 76 T CB -0.292 68.771 68.868 0.325 0.000 0.975 76 T HN 0.505 nan 8.240 nan 0.000 0.518 77 K N 1.025 121.512 120.400 0.146 0.000 3.077 77 K HA -0.128 4.219 4.320 0.045 0.000 0.264 77 K C 0.289 176.978 176.600 0.149 0.000 1.008 77 K CA 0.072 56.434 56.287 0.126 0.000 0.740 77 K CB -2.299 30.273 32.500 0.120 0.000 1.273 77 K HN 0.708 nan 8.250 nan 0.000 0.477 78 A N 0.834 123.660 122.820 0.011 0.000 2.445 78 A HA 0.085 4.432 4.320 0.045 0.000 0.242 78 A C 1.041 178.488 177.584 -0.228 0.000 1.075 78 A CA -0.111 51.708 52.037 -0.363 0.000 0.777 78 A CB 0.295 18.932 19.000 -0.606 0.000 1.013 78 A HN 0.282 nan 8.150 nan 0.000 0.493 79 D N 0.874 121.120 120.400 -0.257 0.000 2.323 79 D HA 0.198 4.865 4.640 0.045 0.000 0.209 79 D C 0.872 177.093 176.300 -0.132 0.000 0.973 79 D CA 1.564 55.489 54.000 -0.124 0.000 0.874 79 D CB 0.426 41.190 40.800 -0.061 0.000 0.930 79 D HN 0.713 nan 8.370 nan 0.000 0.521 80 G N -0.004 108.675 108.800 -0.201 0.000 2.606 80 G HA2 0.548 4.535 3.960 0.045 0.000 0.300 80 G HA3 0.548 4.535 3.960 0.045 0.000 0.300 80 G C -2.145 172.649 174.900 -0.176 0.000 1.360 80 G CA -0.627 44.389 45.100 -0.140 0.000 0.783 80 G HN 0.084 nan 8.290 nan 0.000 0.484 81 L N -0.390 120.768 121.223 -0.109 0.000 2.549 81 L HA 0.567 4.934 4.340 0.045 0.000 0.259 81 L C -1.523 175.319 176.870 -0.046 0.000 0.934 81 L CA -0.707 54.069 54.840 -0.107 0.000 0.865 81 L CB 2.315 44.319 42.059 -0.092 0.000 1.352 81 L HN 0.617 nan 8.230 nan 0.000 0.410 82 N N 4.622 123.294 118.700 -0.046 0.000 2.430 82 N HA 0.652 5.419 4.740 0.045 0.000 0.292 82 N C -1.210 174.315 175.510 0.024 0.000 1.051 82 N CA -0.384 52.679 53.050 0.022 0.000 0.917 82 N CB 1.925 40.465 38.487 0.087 0.000 1.164 82 N HN 0.416 nan 8.380 nan 0.000 0.484 83 I N 2.920 123.532 120.570 0.070 0.000 2.339 83 I HA 0.425 4.622 4.170 0.045 0.000 0.290 83 I C -0.631 175.572 176.117 0.143 0.000 0.994 83 I CA -0.429 60.935 61.300 0.107 0.000 1.191 83 I CB 0.723 38.798 38.000 0.126 0.000 1.343 83 I HN 0.334 nan 8.210 nan 0.000 0.458 84 I N 5.685 126.359 120.570 0.172 0.000 2.569 84 I HA 0.320 4.517 4.170 0.045 0.000 0.290 84 I C -0.827 175.424 176.117 0.223 0.000 1.088 84 I CA -0.617 60.780 61.300 0.161 0.000 1.047 84 I CB 2.338 40.379 38.000 0.068 0.000 1.237 84 I HN 0.485 nan 8.210 nan 0.000 0.421 85 N N 4.493 123.294 118.700 0.168 0.000 2.354 85 N HA 0.419 5.186 4.740 0.045 0.000 0.287 85 N C -1.457 174.087 175.510 0.056 0.000 1.016 85 N CA -0.551 52.572 53.050 0.122 0.000 0.871 85 N CB 1.215 39.800 38.487 0.162 0.000 1.299 85 N HN 0.417 nan 8.380 nan 0.000 0.482 86 N N 2.145 120.841 118.700 -0.007 0.000 2.400 86 N HA 0.377 5.144 4.740 0.045 0.000 0.288 86 N C -1.339 174.147 175.510 -0.041 0.000 1.024 86 N CA -0.444 52.597 53.050 -0.015 0.000 0.894 86 N CB 1.006 39.492 38.487 -0.001 0.000 1.173 86 N HN 0.525 nan 8.380 nan 0.000 0.487 87 N N 2.842 121.546 118.700 0.006 0.000 2.483 87 N HA 0.192 4.959 4.740 0.045 0.000 0.267 87 N C -0.855 174.704 175.510 0.082 0.000 0.998 87 N CA -0.286 52.786 53.050 0.038 0.000 0.918 87 N CB 1.584 40.100 38.487 0.049 0.000 1.215 87 N HN 0.407 nan 8.380 nan 0.000 0.500 88 E N 0.141 120.434 120.200 0.156 0.000 8.961 88 E HA -0.207 4.170 4.350 0.045 0.000 0.470 88 E C 0.493 177.215 176.600 0.203 0.000 1.290 88 E CA 0.279 56.843 56.400 0.272 0.000 2.247 88 E CB 0.061 29.869 29.700 0.181 0.000 1.017 88 E HN 0.749 nan 8.360 nan 0.000 0.265 89 E N 0.269 120.630 120.200 0.267 0.000 2.110 89 E HA -0.187 4.189 4.350 0.045 0.000 0.193 89 E C 1.637 178.302 176.600 0.108 0.000 0.988 89 E CA 2.003 58.526 56.400 0.205 0.000 0.804 89 E CB -0.032 29.794 29.700 0.210 0.000 0.745 89 E HN 0.620 nan 8.360 nan 0.000 0.458 90 T N -2.032 112.573 114.554 0.085 0.000 3.007 90 T HA 0.054 4.431 4.350 0.045 0.000 0.270 90 T C 1.543 176.262 174.700 0.033 0.000 1.107 90 T CA 0.842 62.972 62.100 0.049 0.000 1.118 90 T CB 0.102 68.992 68.868 0.037 0.000 0.889 90 T HN 0.175 nan 8.240 nan 0.000 0.506 91 A N 0.136 122.979 122.820 0.039 0.000 2.345 91 A HA 0.691 5.038 4.320 0.045 0.000 0.225 91 A C 1.872 179.464 177.584 0.013 0.000 1.243 91 A CA 0.348 52.395 52.037 0.016 0.000 0.875 91 A CB -0.623 18.387 19.000 0.017 0.000 0.929 91 A HN 1.182 nan 8.150 nan 0.000 0.502 92 G N -1.075 107.744 108.800 0.031 0.000 2.201 92 G HA2 -0.240 3.747 3.960 0.045 0.000 0.212 92 G HA3 -0.240 3.747 3.960 0.045 0.000 0.212 92 G C 0.244 175.166 174.900 0.037 0.000 0.994 92 G CA 0.165 45.287 45.100 0.037 0.000 0.644 92 G HN 0.676 nan 8.290 nan 0.000 0.508 93 Q N 1.101 120.898 119.800 -0.005 0.000 2.274 93 Q HA 0.446 4.813 4.340 0.045 0.000 0.280 93 Q C 1.591 177.440 176.000 -0.252 0.000 1.047 93 Q CA 1.237 56.946 55.803 -0.155 0.000 0.907 93 Q CB 0.486 29.050 28.738 -0.288 0.000 1.171 93 Q HN 0.599 nan 8.270 nan 0.000 0.381 94 T N -0.765 113.628 114.554 -0.267 0.000 2.966 94 T HA 0.207 4.584 4.350 0.045 0.000 0.254 94 T C 0.108 174.646 174.700 -0.271 0.000 0.961 94 T CA -0.114 61.888 62.100 -0.164 0.000 0.915 94 T CB 0.499 69.376 68.868 0.015 0.000 1.186 94 T HN 0.267 nan 8.240 nan 0.000 0.505 95 V N 2.664 122.348 119.914 -0.383 0.000 2.370 95 V HA 0.475 4.622 4.120 0.045 0.000 0.279 95 V C -0.553 175.288 176.094 -0.421 0.000 1.029 95 V CA -0.789 61.267 62.300 -0.406 0.000 0.870 95 V CB 0.607 31.968 31.823 -0.770 0.000 0.984 95 V HN 0.412 nan 8.190 nan 0.000 0.451 96 F N 3.889 123.845 119.950 0.010 0.000 2.954 96 F HA 0.324 4.878 4.527 0.044 0.000 0.300 96 F C 0.658 176.550 175.800 0.154 0.000 1.206 96 F CA -0.124 57.938 58.000 0.103 0.000 1.345 96 F CB -0.324 38.732 39.000 0.094 0.000 1.206 96 F HN 0.565 nan 8.300 nan 0.000 0.537 97 H N -0.135 118.959 119.070 0.041 0.000 2.667 97 H HA 0.683 5.265 4.556 0.043 0.000 0.353 97 H C -0.289 175.155 175.328 0.193 0.000 1.072 97 H CA -1.084 54.953 56.048 -0.019 0.000 1.214 97 H CB 1.224 31.074 29.762 0.147 0.000 1.600 97 H HN 0.215 nan 8.280 nan 0.000 0.527 98 A N 4.707 127.634 122.820 0.179 0.000 2.565 98 A HA 0.193 4.540 4.320 0.045 0.000 0.237 98 A C -0.553 177.251 177.584 0.366 0.000 1.053 98 A CA 0.346 52.486 52.037 0.173 0.000 0.755 98 A CB -0.156 18.857 19.000 0.022 0.000 0.980 98 A HN 0.852 nan 8.150 nan 0.000 0.506 99 H N -0.092 119.033 119.070 0.092 0.000 2.954 99 H HA 0.559 5.141 4.556 0.044 0.000 0.361 99 H C -1.791 173.481 175.328 -0.093 0.000 1.122 99 H CA -1.078 54.958 56.048 -0.020 0.000 1.217 99 H CB 0.480 30.253 29.762 0.019 0.000 1.776 99 H HN 0.306 nan 8.280 nan 0.000 0.533 100 V N 3.799 123.640 119.914 -0.122 0.000 2.370 100 V HA 0.151 4.298 4.120 0.045 0.000 0.279 100 V C 0.433 176.478 176.094 -0.081 0.000 1.029 100 V CA -0.609 61.631 62.300 -0.100 0.000 0.870 100 V CB 0.839 32.517 31.823 -0.243 0.000 0.984 100 V HN 0.738 nan 8.190 nan 0.000 0.451 101 H N 5.321 124.410 119.070 0.031 0.000 2.610 101 H HA 0.429 5.011 4.556 0.044 0.000 0.336 101 H C -0.607 174.736 175.328 0.024 0.000 1.087 101 H CA -0.176 55.921 56.048 0.081 0.000 1.405 101 H CB 1.518 31.369 29.762 0.148 0.000 1.460 101 H HN 0.422 nan 8.280 nan 0.000 0.538 102 L N 3.845 125.143 121.223 0.126 0.000 2.294 102 L HA 0.286 4.653 4.340 0.045 0.000 0.283 102 L C -0.374 176.517 176.870 0.035 0.000 1.015 102 L CA -0.782 54.083 54.840 0.041 0.000 0.831 102 L CB 1.590 43.640 42.059 -0.016 0.000 1.217 102 L HN 0.255 nan 8.230 nan 0.000 0.420 103 V N 4.637 124.494 119.914 -0.095 0.000 2.304 103 V HA 0.305 4.451 4.120 0.045 0.000 0.278 103 V C -2.194 173.753 176.094 -0.245 0.000 1.018 103 V CA -1.763 60.362 62.300 -0.291 0.000 0.814 103 V CB 1.384 32.786 31.823 -0.701 0.000 1.021 103 V HN 0.552 nan 8.190 nan 0.000 0.440 104 P HA 0.253 nan 4.420 nan 0.000 0.269 104 P C -0.470 176.572 177.300 -0.429 0.000 1.209 104 P CA -0.103 62.819 63.100 -0.298 0.000 0.776 104 P CB 0.561 32.144 31.700 -0.194 0.000 0.876 105 R N 2.279 122.417 120.500 -0.604 0.000 2.686 105 R HA 0.560 4.927 4.340 0.045 0.000 0.286 105 R C -0.987 174.897 176.300 -0.693 0.000 0.969 105 R CA -0.609 55.243 56.100 -0.413 0.000 0.898 105 R CB 0.979 31.191 30.300 -0.147 0.000 1.183 105 R HN 0.422 nan 8.270 nan 0.000 0.456 106 F N 0.775 120.737 119.950 0.020 0.000 2.499 106 F HA 0.501 5.056 4.527 0.046 0.000 0.333 106 F C 0.938 176.752 175.800 0.023 0.000 1.138 106 F CA -0.872 57.139 58.000 0.017 0.000 0.945 106 F CB 1.652 40.661 39.000 0.014 0.000 1.181 106 F HN 0.606 nan 8.300 nan 0.000 0.435 110 D N 2.087 122.574 120.400 0.145 0.000 2.339 110 D HA 0.328 4.995 4.640 0.045 0.000 0.245 110 D C 0.390 176.765 176.300 0.125 0.000 1.115 110 D CA -0.152 53.947 54.000 0.166 0.000 0.917 110 D CB 1.071 42.018 40.800 0.245 0.000 1.192 110 D HN 0.405 nan 8.370 nan 0.000 0.428 111 E N 0.535 120.810 120.200 0.125 0.000 2.415 111 E HA -0.021 4.356 4.350 0.045 0.000 0.197 111 E C 0.510 177.165 176.600 0.091 0.000 1.007 111 E CA -0.325 56.125 56.400 0.084 0.000 0.890 111 E CB 0.267 30.009 29.700 0.070 0.000 0.891 111 E HN 0.367 nan 8.360 nan 0.000 0.496 112 F N 2.501 122.457 119.950 0.011 0.000 2.572 112 F HA 0.087 4.641 4.527 0.044 0.000 0.370 112 F C 0.043 175.836 175.800 -0.012 0.000 1.103 112 F CA 0.388 58.381 58.000 -0.013 0.000 1.286 112 F CB 0.549 39.533 39.000 -0.026 0.000 1.105 112 F HN -0.222 nan 8.300 nan 0.000 0.583 113 D N 4.895 124.717 120.400 -0.963 0.000 2.663 113 D HA 0.390 5.057 4.640 0.045 0.000 0.233 113 D C -1.520 174.369 176.300 -0.685 0.000 1.240 113 D CA -0.453 53.212 54.000 -0.559 0.000 0.774 113 D CB 1.351 41.994 40.800 -0.261 0.000 1.443 113 D HN 0.423 nan 8.370 nan 0.000 0.441 114 I N 2.071 122.430 120.570 -0.352 0.000 2.362 114 I HA 0.392 4.589 4.170 0.045 0.000 0.289 114 I C 0.304 176.294 176.117 -0.211 0.000 0.994 114 I CA -0.858 60.255 61.300 -0.313 0.000 1.158 114 I CB 1.833 39.708 38.000 -0.208 0.000 1.315 114 I HN 0.180 nan 8.210 nan 0.000 0.451 115 R N 6.276 126.622 120.500 -0.258 0.000 2.608 115 R HA 0.268 4.634 4.340 0.045 0.000 0.277 115 R C -1.010 175.191 176.300 -0.166 0.000 1.341 115 R CA -0.352 55.655 56.100 -0.155 0.000 1.199 115 R CB -0.013 30.204 30.300 -0.138 0.000 1.156 115 R HN 0.452 nan 8.270 nan 0.000 0.558 116 F N 5.061 124.977 119.950 -0.058 0.000 2.567 116 F HA 0.050 4.602 4.527 0.042 0.000 0.352 116 F C 0.804 176.568 175.800 -0.061 0.000 1.229 116 F CA -0.546 57.427 58.000 -0.045 0.000 1.228 116 F CB 0.490 39.469 39.000 -0.035 0.000 1.568 116 F HN 0.195 nan 8.300 nan 0.000 0.634 117 V N 0.813 120.763 119.914 0.060 0.000 2.999 117 V HA 0.191 4.338 4.120 0.045 0.000 0.307 117 V C -0.151 175.881 176.094 -0.103 0.000 1.084 117 V CA -0.526 61.740 62.300 -0.056 0.000 1.155 117 V CB 0.818 32.568 31.823 -0.121 0.000 0.975 117 V HN 0.614 nan 8.190 nan 0.000 0.490 118 Q N 1.340 120.982 119.800 -0.263 0.000 2.394 118 Q HA 0.639 5.006 4.340 0.045 0.000 0.273 118 Q C -1.508 174.207 176.000 -0.475 0.000 1.089 118 Q CA -0.688 54.978 55.803 -0.228 0.000 0.812 118 Q CB 2.541 31.218 28.738 -0.101 0.000 1.353 118 Q HN 1.001 nan 8.270 nan 0.000 0.438 119 H N -0.553 118.510 119.070 -0.012 0.000 2.821 119 H HA 0.269 4.851 4.556 0.044 0.000 0.373 119 H C -0.970 174.325 175.328 -0.054 0.000 1.165 119 H CA -0.914 55.115 56.048 -0.031 0.000 1.154 119 H CB 1.432 31.173 29.762 -0.035 0.000 1.765 119 H HN 0.309 nan 8.280 nan 0.000 0.549 120 E N 3.249 123.483 120.200 0.055 0.000 2.316 120 E HA 0.144 4.521 4.350 0.045 0.000 0.275 120 E C -1.924 174.604 176.600 -0.120 0.000 1.029 120 E CA -1.509 54.868 56.400 -0.038 0.000 0.871 120 E CB 0.579 30.254 29.700 -0.042 0.000 1.022 120 E HN 0.465 nan 8.360 nan 0.000 0.418 121 P HA 0.150 nan 4.420 nan 0.000 0.278 121 P C -0.557 176.429 177.300 -0.524 0.000 1.238 121 P CA -0.397 62.449 63.100 -0.424 0.000 0.794 121 P CB 0.965 32.274 31.700 -0.652 0.000 0.955 122 D N 1.727 121.922 120.400 -0.341 0.000 2.359 122 D HA 0.100 4.767 4.640 0.045 0.000 0.230 122 D C 0.436 176.614 176.300 -0.203 0.000 1.118 122 D CA -0.549 53.313 54.000 -0.231 0.000 0.844 122 D CB 0.304 41.042 40.800 -0.103 0.000 1.059 122 D HN 0.075 nan 8.370 nan 0.000 0.493 123 F N 1.702 121.653 119.950 0.003 0.000 2.293 123 F HA -0.109 4.444 4.527 0.044 0.000 0.300 123 F C 2.489 178.289 175.800 -0.001 0.000 1.086 123 F CA 0.763 58.764 58.000 0.001 0.000 1.375 123 F CB -0.397 38.604 39.000 0.001 0.000 1.045 123 F HN 0.341 nan 8.300 nan 0.000 0.516 124 T N -0.123 114.525 114.554 0.157 0.000 2.701 124 T HA -0.160 4.217 4.350 0.045 0.000 0.263 124 T C 2.105 176.837 174.700 0.053 0.000 1.040 124 T CA 1.321 63.475 62.100 0.090 0.000 1.147 124 T CB -0.232 68.672 68.868 0.060 0.000 0.865 124 T HN 0.177 nan 8.240 nan 0.000 0.426 125 R N 0.411 120.925 120.500 0.023 0.000 2.105 125 R HA -0.034 4.333 4.340 0.045 0.000 0.239 125 R C 2.395 178.700 176.300 0.009 0.000 1.135 125 R CA 1.012 57.114 56.100 0.003 0.000 0.967 125 R CB -0.601 29.686 30.300 -0.023 0.000 0.861 125 R HN 0.234 nan 8.270 nan 0.000 0.442 126 L N 0.320 121.554 121.223 0.018 0.000 2.093 126 L HA -0.010 4.357 4.340 0.045 0.000 0.208 126 L C 2.204 179.109 176.870 0.058 0.000 1.085 126 L CA 1.894 56.753 54.840 0.032 0.000 0.755 126 L CB -0.699 41.388 42.059 0.047 0.000 0.904 126 L HN 0.181 nan 8.230 nan 0.000 0.435 127 G N -1.514 107.334 108.800 0.080 0.000 2.408 127 G HA2 -0.320 3.666 3.960 0.045 0.000 0.217 127 G HA3 -0.320 3.666 3.960 0.045 0.000 0.217 127 G C 1.506 176.428 174.900 0.037 0.000 1.150 127 G CA 0.795 45.933 45.100 0.063 0.000 0.776 127 G HN 0.436 nan 8.290 nan 0.000 0.542 128 Q N -0.224 119.593 119.800 0.030 0.000 2.123 128 Q HA 0.047 4.414 4.340 0.045 0.000 0.199 128 Q C 2.302 178.310 176.000 0.013 0.000 0.966 128 Q CA 0.813 56.627 55.803 0.018 0.000 0.845 128 Q CB -0.459 28.287 28.738 0.013 0.000 0.907 128 Q HN 0.353 nan 8.270 nan 0.000 0.439 129 L N 0.247 121.477 121.223 0.012 0.000 2.017 129 L HA -0.018 4.349 4.340 0.045 0.000 0.208 129 L C 2.074 178.950 176.870 0.011 0.000 1.073 129 L CA 2.345 57.189 54.840 0.007 0.000 0.745 129 L CB -1.286 40.774 42.059 0.002 0.000 0.894 129 L HN 0.231 nan 8.230 nan 0.000 0.432 130 A N -0.448 122.383 122.820 0.018 0.000 1.883 130 A HA -0.214 4.133 4.320 0.045 0.000 0.217 130 A C 2.371 179.963 177.584 0.014 0.000 1.186 130 A CA 2.485 54.533 52.037 0.018 0.000 0.624 130 A CB -1.311 17.705 19.000 0.026 0.000 0.822 130 A HN 0.559 nan 8.150 nan 0.000 0.444 131 E N 0.319 120.527 120.200 0.014 0.000 2.070 131 E HA -0.314 4.063 4.350 0.045 0.000 0.197 131 E C 1.629 178.234 176.600 0.008 0.000 1.004 131 E CA 1.852 58.258 56.400 0.010 0.000 0.805 131 E CB -1.079 28.628 29.700 0.010 0.000 0.744 131 E HN 0.674 nan 8.360 nan 0.000 0.451 132 D N -0.063 120.342 120.400 0.007 0.000 2.149 132 D HA -0.067 4.600 4.640 0.045 0.000 0.198 132 D C 2.001 178.304 176.300 0.005 0.000 0.990 132 D CA 1.146 55.149 54.000 0.005 0.000 0.839 132 D CB -0.227 40.576 40.800 0.004 0.000 0.948 132 D HN 0.565 nan 8.370 nan 0.000 0.460 133 I N 0.499 121.073 120.570 0.006 0.000 2.286 133 I HA -0.216 3.981 4.170 0.045 0.000 0.245 133 I C 2.510 178.630 176.117 0.005 0.000 1.104 133 I CA 0.751 62.054 61.300 0.006 0.000 1.397 133 I CB -0.190 37.814 38.000 0.007 0.000 1.072 133 I HN -0.058 nan 8.210 nan 0.000 0.417 134 Q N 0.952 120.755 119.800 0.006 0.000 2.112 134 Q HA -0.282 4.085 4.340 0.045 0.000 0.206 134 Q C 2.207 178.209 176.000 0.004 0.000 0.987 134 Q CA 1.797 57.603 55.803 0.004 0.000 0.858 134 Q CB -0.095 28.645 28.738 0.005 0.000 0.905 134 Q HN 0.472 nan 8.270 nan 0.000 0.420 135 K N 0.177 120.580 120.400 0.004 0.000 2.063 135 K HA -0.178 4.168 4.320 0.045 0.000 0.208 135 K C 1.936 178.539 176.600 0.004 0.000 1.048 135 K CA 1.191 57.481 56.287 0.004 0.000 0.928 135 K CB -0.012 32.490 32.500 0.004 0.000 0.713 135 K HN 0.169 nan 8.250 nan 0.000 0.442 136 E N 0.747 120.950 120.200 0.004 0.000 2.106 136 E HA -0.139 4.238 4.350 0.045 0.000 0.192 136 E C 2.091 178.694 176.600 0.004 0.000 0.984 136 E CA 0.882 57.284 56.400 0.004 0.000 0.806 136 E CB -0.215 29.488 29.700 0.005 0.000 0.750 136 E HN 0.231 nan 8.360 nan 0.000 0.458 137 I N 1.851 122.423 120.570 0.004 0.000 2.208 137 I HA -0.216 3.981 4.170 0.045 0.000 0.245 137 I C 1.756 177.875 176.117 0.003 0.000 1.097 137 I CA 1.442 62.744 61.300 0.003 0.000 1.363 137 I CB -0.765 37.236 38.000 0.002 0.000 1.051 137 I HN 0.060 nan 8.210 nan 0.000 0.413 138 E N 0.000 120.202 120.200 0.003 0.000 2.725 138 E HA 0.000 4.377 4.350 0.045 0.000 0.291 138 E CA 0.000 56.401 56.400 0.002 0.000 0.976 138 E CB 0.000 29.701 29.700 0.002 0.000 0.812 138 E HN 0.000 nan 8.360 nan 0.000 0.440