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 2a8n_1_A DATA FIRST_RESID 2 DATA SEQUENCE AERTHFMELA LVEARSAGER DEVPIGAVLV LDGRVIARSG NRTRELNDVT DATA SEQUENCE AHAEIAVIRM ACEALGQERL PGADLYVTLE PCTMCAAAIS FARIRRLYYG DATA SEQUENCE AQDPKGGAVE SGVRFFSQPT CHHAPDVYSG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.469 177.584 -0.191 0.000 1.274 2 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 2 A CB 0.000 18.982 19.000 -0.031 0.000 0.831 3 E N 0.968 120.933 120.200 -0.391 0.000 2.467 3 E HA 0.104 4.454 4.350 0.001 0.000 0.321 3 E C 1.198 177.174 176.600 -1.041 0.000 1.388 3 E CA -0.344 55.678 56.400 -0.630 0.000 1.508 3 E CB -0.096 29.222 29.700 -0.637 0.000 1.250 3 E HN 0.472 nan 8.360 nan 0.000 0.500 4 R N -0.250 119.918 120.500 -0.553 0.000 2.115 4 R HA -0.086 4.254 4.340 0.001 0.000 0.230 4 R C 1.866 177.989 176.300 -0.294 0.000 1.111 4 R CA 1.212 57.085 56.100 -0.378 0.000 0.976 4 R CB -0.049 30.182 30.300 -0.116 0.000 0.870 4 R HN 0.201 nan 8.270 nan 0.000 0.445 5 T N -0.138 114.275 114.554 -0.235 0.000 2.821 5 T HA -0.176 4.174 4.350 0.001 0.000 0.267 5 T C 1.627 176.242 174.700 -0.142 0.000 1.046 5 T CA 1.131 63.151 62.100 -0.133 0.000 1.139 5 T CB -0.280 68.532 68.868 -0.093 0.000 0.871 5 T HN 0.428 nan 8.240 nan 0.000 0.454 6 H N 0.061 118.922 119.070 -0.347 0.000 2.357 6 H HA -0.075 4.482 4.556 0.001 0.000 0.301 6 H C 1.910 177.122 175.328 -0.195 0.000 1.082 6 H CA 1.337 57.210 56.048 -0.292 0.000 1.342 6 H CB -0.150 29.381 29.762 -0.385 0.000 1.389 6 H HN 0.289 nan 8.280 nan 0.000 0.511 7 F N 0.610 120.319 119.950 -0.401 0.000 2.102 7 F HA -0.214 4.314 4.527 0.001 0.000 0.298 7 F C 2.746 178.305 175.800 -0.402 0.000 1.105 7 F CA 0.751 58.394 58.000 -0.595 0.000 1.239 7 F CB -0.764 37.542 39.000 -1.157 0.000 0.991 7 F HN 0.193 nan 8.300 nan 0.000 0.474 8 M N -0.202 119.350 119.600 -0.080 0.000 2.175 8 M HA -0.156 4.324 4.480 0.001 0.000 0.264 8 M C 2.188 178.480 176.300 -0.012 0.000 1.063 8 M CA 1.319 56.638 55.300 0.031 0.000 1.119 8 M CB -1.124 31.525 32.600 0.082 0.000 1.377 8 M HN 0.129 nan 8.290 nan 0.000 0.415 9 E N 0.953 121.112 120.200 -0.069 0.000 2.077 9 E HA -0.113 4.238 4.350 0.001 0.000 0.193 9 E C 2.029 178.583 176.600 -0.076 0.000 0.989 9 E CA 1.304 57.668 56.400 -0.060 0.000 0.800 9 E CB -0.437 29.227 29.700 -0.059 0.000 0.746 9 E HN 0.493 nan 8.360 nan 0.000 0.452 10 L N -0.239 120.892 121.223 -0.153 0.000 2.083 10 L HA -0.139 4.201 4.340 0.001 0.000 0.209 10 L C 2.476 179.318 176.870 -0.046 0.000 1.083 10 L CA 1.135 55.901 54.840 -0.123 0.000 0.752 10 L CB -0.611 41.332 42.059 -0.193 0.000 0.899 10 L HN 0.226 nan 8.230 nan 0.000 0.433 11 A N 0.029 122.838 122.820 -0.018 0.000 1.930 11 A HA -0.146 4.175 4.320 0.001 0.000 0.217 11 A C 2.222 179.823 177.584 0.028 0.000 1.175 11 A CA 1.240 53.295 52.037 0.030 0.000 0.627 11 A CB -0.572 18.481 19.000 0.087 0.000 0.815 11 A HN 0.355 nan 8.150 nan 0.000 0.443 12 L N -0.605 120.630 121.223 0.021 0.000 2.093 12 L HA -0.140 4.201 4.340 0.001 0.000 0.208 12 L C 2.483 179.359 176.870 0.010 0.000 1.085 12 L CA 0.809 55.661 54.840 0.020 0.000 0.755 12 L CB -0.451 41.619 42.059 0.019 0.000 0.904 12 L HN 0.240 nan 8.230 nan 0.000 0.435 13 V N -0.507 119.407 119.914 0.000 0.000 2.343 13 V HA -0.228 3.892 4.120 0.001 0.000 0.247 13 V C 2.514 178.610 176.094 0.004 0.000 1.051 13 V CA 1.555 63.855 62.300 -0.000 0.000 1.036 13 V CB -0.436 31.383 31.823 -0.006 0.000 0.654 13 V HN 0.418 nan 8.190 nan 0.000 0.451 14 E N 0.361 120.564 120.200 0.005 0.000 2.110 14 E HA -0.175 4.175 4.350 0.001 0.000 0.193 14 E C 2.340 178.945 176.600 0.009 0.000 0.988 14 E CA 1.477 57.882 56.400 0.008 0.000 0.804 14 E CB -0.513 29.194 29.700 0.013 0.000 0.745 14 E HN 0.583 nan 8.360 nan 0.000 0.458 15 A N 1.558 124.385 122.820 0.011 0.000 1.877 15 A HA -0.176 4.145 4.320 0.001 0.000 0.216 15 A C 2.204 179.791 177.584 0.004 0.000 1.186 15 A CA 1.331 53.372 52.037 0.008 0.000 0.620 15 A CB -0.408 18.600 19.000 0.014 0.000 0.822 15 A HN 0.104 nan 8.150 nan 0.000 0.443 16 R N -0.250 120.254 120.500 0.006 0.000 2.081 16 R HA -0.082 4.258 4.340 0.001 0.000 0.235 16 R C 2.517 178.819 176.300 0.003 0.000 1.131 16 R CA 1.592 57.694 56.100 0.004 0.000 0.960 16 R CB -0.433 29.870 30.300 0.005 0.000 0.856 16 R HN 0.512 nan 8.270 nan 0.000 0.436 17 S N 0.816 116.518 115.700 0.004 0.000 2.368 17 S HA -0.133 4.338 4.470 0.001 0.000 0.225 17 S C 2.095 176.696 174.600 0.002 0.000 1.030 17 S CA 1.199 59.401 58.200 0.004 0.000 0.999 17 S CB -0.167 63.036 63.200 0.005 0.000 0.844 17 S HN 0.474 nan 8.310 nan 0.000 0.459 18 A N 1.590 124.411 122.820 0.001 0.000 1.908 18 A HA 0.028 4.348 4.320 0.001 0.000 0.218 18 A C 2.349 179.930 177.584 -0.005 0.000 1.181 18 A CA 1.802 53.838 52.037 -0.002 0.000 0.627 18 A CB -1.468 17.529 19.000 -0.006 0.000 0.818 18 A HN 0.521 nan 8.150 nan 0.000 0.445 19 G N -0.624 108.173 108.800 -0.005 0.000 2.422 19 G HA2 -0.198 3.762 3.960 0.001 0.000 0.218 19 G HA3 -0.198 3.762 3.960 0.001 0.000 0.218 19 G C 1.355 176.253 174.900 -0.003 0.000 1.146 19 G CA 0.952 46.048 45.100 -0.006 0.000 0.769 19 G HN 0.478 nan 8.290 nan 0.000 0.547 20 E N 0.654 120.853 120.200 -0.001 0.000 2.204 20 E HA -0.113 4.237 4.350 0.001 0.000 0.195 20 E C 2.332 178.932 176.600 0.000 0.000 0.990 20 E CA 0.724 57.125 56.400 0.000 0.000 0.821 20 E CB -0.110 29.591 29.700 0.002 0.000 0.750 20 E HN 0.718 nan 8.360 nan 0.000 0.477 21 R N 0.569 121.069 120.500 0.000 0.000 2.568 21 R HA 0.135 4.476 4.340 0.001 0.000 0.288 21 R C -0.256 176.044 176.300 0.000 0.000 1.077 21 R CA 0.217 56.318 56.100 0.001 0.000 1.102 21 R CB -0.087 30.214 30.300 0.003 0.000 1.278 21 R HN -0.247 nan 8.270 nan 0.000 0.560 22 D N 0.588 120.986 120.400 -0.002 0.000 2.945 22 D HA -0.141 4.499 4.640 0.001 0.000 0.225 22 D C -0.719 175.578 176.300 -0.006 0.000 1.158 22 D CA 1.110 55.108 54.000 -0.003 0.000 0.805 22 D CB -0.365 40.434 40.800 -0.002 0.000 1.098 22 D HN 0.565 nan 8.370 nan 0.000 0.426 23 E N -0.887 119.308 120.200 -0.008 0.000 2.243 23 E HA 0.454 4.804 4.350 0.001 0.000 0.260 23 E C 0.275 176.860 176.600 -0.025 0.000 0.985 23 E CA -0.996 55.396 56.400 -0.013 0.000 0.858 23 E CB 1.318 31.013 29.700 -0.009 0.000 1.210 23 E HN -0.028 nan 8.360 nan 0.000 0.411 24 V N 3.916 123.804 119.914 -0.044 0.000 2.540 24 V HA 0.023 4.144 4.120 0.001 0.000 0.297 24 V C -1.812 174.251 176.094 -0.051 0.000 1.024 24 V CA -0.720 61.544 62.300 -0.061 0.000 1.105 24 V CB 0.202 31.958 31.823 -0.111 0.000 0.938 24 V HN 0.455 nan 8.190 nan 0.000 0.482 25 P HA 0.272 nan 4.420 nan 0.000 0.241 25 P C -0.586 176.700 177.300 -0.023 0.000 1.760 25 P CA 0.383 63.469 63.100 -0.023 0.000 1.081 25 P CB -0.101 31.591 31.700 -0.013 0.000 1.975 26 I N 1.210 121.762 120.570 -0.030 0.000 2.533 26 I HA 0.582 4.753 4.170 0.001 0.000 0.290 26 I C 0.516 176.632 176.117 -0.003 0.000 1.056 26 I CA -0.709 60.578 61.300 -0.023 0.000 1.057 26 I CB 2.685 40.648 38.000 -0.061 0.000 1.240 26 I HN 0.132 nan 8.210 nan 0.000 0.423 27 G N 3.663 112.476 108.800 0.022 0.000 2.533 27 G HA2 0.892 4.852 3.960 0.001 0.000 0.304 27 G HA3 0.892 4.852 3.960 0.001 0.000 0.304 27 G C -1.683 173.253 174.900 0.060 0.000 1.263 27 G CA -0.620 44.500 45.100 0.033 0.000 0.964 27 G HN 0.805 nan 8.290 nan 0.000 0.479 28 A N -0.607 122.251 122.820 0.062 0.000 2.587 28 A HA 0.889 5.209 4.320 0.001 0.000 0.293 28 A C -0.859 176.770 177.584 0.075 0.000 1.087 28 A CA -0.267 51.825 52.037 0.092 0.000 0.692 28 A CB 1.774 20.829 19.000 0.092 0.000 1.291 28 A HN 2.199 nan 8.150 nan 0.000 0.407 29 V N -0.732 119.242 119.914 0.100 0.000 2.841 29 V HA 0.805 4.926 4.120 0.001 0.000 0.310 29 V C -1.079 175.054 176.094 0.065 0.000 1.090 29 V CA -0.885 61.440 62.300 0.043 0.000 0.930 29 V CB 1.773 33.577 31.823 -0.031 0.000 1.014 29 V HN 1.050 nan 8.190 nan 0.000 0.425 30 L N 4.748 125.980 121.223 0.014 0.000 2.287 30 L HA 0.740 5.080 4.340 0.001 0.000 0.287 30 L C -0.708 176.126 176.870 -0.060 0.000 1.022 30 L CA -0.205 54.645 54.840 0.017 0.000 0.814 30 L CB 1.573 43.645 42.059 0.022 0.000 1.217 30 L HN 0.742 nan 8.230 nan 0.000 0.420 31 V N 6.174 126.040 119.914 -0.081 0.000 2.513 31 V HA 0.508 4.629 4.120 0.001 0.000 0.299 31 V C -0.545 175.506 176.094 -0.072 0.000 1.035 31 V CA -0.734 61.445 62.300 -0.202 0.000 0.889 31 V CB 2.235 33.742 31.823 -0.527 0.000 0.988 31 V HN 0.620 nan 8.190 nan 0.000 0.440 32 L N 3.910 125.101 121.223 -0.054 0.000 2.441 32 L HA 0.606 4.946 4.340 0.001 0.000 0.270 32 L C -0.029 176.850 176.870 0.015 0.000 0.973 32 L CA 0.204 55.043 54.840 -0.002 0.000 0.842 32 L CB 1.312 43.374 42.059 0.006 0.000 1.239 32 L HN 0.796 nan 8.230 nan 0.000 0.406 33 D N 4.355 124.777 120.400 0.036 0.000 2.699 33 D HA -0.185 4.456 4.640 0.001 0.000 0.239 33 D C 0.995 177.337 176.300 0.070 0.000 1.136 33 D CA 1.501 55.532 54.000 0.051 0.000 0.668 33 D CB -0.632 40.192 40.800 0.040 0.000 1.060 33 D HN 1.374 nan 8.370 nan 0.000 0.429 34 G N 0.249 109.108 108.800 0.097 0.000 2.155 34 G HA2 -0.340 3.620 3.960 0.001 0.000 0.257 34 G HA3 -0.340 3.620 3.960 0.001 0.000 0.257 34 G C 0.312 175.344 174.900 0.220 0.000 0.983 34 G CA 0.825 46.042 45.100 0.195 0.000 0.676 34 G HN 0.598 nan 8.290 nan 0.000 0.528 35 R N -0.804 119.744 120.500 0.080 0.000 2.686 35 R HA 0.542 4.883 4.340 0.001 0.000 0.283 35 R C -0.342 175.940 176.300 -0.031 0.000 0.978 35 R CA -0.964 55.186 56.100 0.083 0.000 0.897 35 R CB 2.430 32.770 30.300 0.067 0.000 1.192 35 R HN 0.055 nan 8.270 nan 0.000 0.457 36 V N 4.883 124.802 119.914 0.008 0.000 2.479 36 V HA 0.052 4.172 4.120 0.001 0.000 0.281 36 V C 1.408 177.495 176.094 -0.013 0.000 1.031 36 V CA 0.347 62.611 62.300 -0.061 0.000 1.038 36 V CB 0.517 32.342 31.823 0.004 0.000 0.981 36 V HN 0.760 nan 8.190 nan 0.000 0.478 37 I N 2.208 122.762 120.570 -0.027 0.000 4.139 37 I HA 0.732 4.902 4.170 0.001 0.000 0.335 37 I C 0.618 176.736 176.117 0.001 0.000 1.327 37 I CA 0.109 61.407 61.300 -0.003 0.000 1.112 37 I CB 0.496 38.495 38.000 -0.001 0.000 1.058 37 I HN 0.527 nan 8.210 nan 0.000 0.396 38 A N 2.167 124.984 122.820 -0.004 0.000 2.589 38 A HA 0.827 5.147 4.320 0.001 0.000 0.296 38 A C -0.902 176.685 177.584 0.004 0.000 1.062 38 A CA -0.767 51.273 52.037 0.006 0.000 0.686 38 A CB 1.405 20.413 19.000 0.012 0.000 1.282 38 A HN 0.434 nan 8.150 nan 0.000 0.404 39 R N 0.148 120.655 120.500 0.011 0.000 2.668 39 R HA 0.911 5.251 4.340 0.001 0.000 0.272 39 R C -1.026 175.285 176.300 0.018 0.000 1.019 39 R CA -0.285 55.822 56.100 0.012 0.000 0.894 39 R CB 1.843 32.145 30.300 0.002 0.000 1.228 39 R HN 1.252 nan 8.270 nan 0.000 0.460 40 S N 0.237 115.951 115.700 0.023 0.000 2.611 40 S HA 0.653 5.124 4.470 0.001 0.000 0.270 40 S C -1.224 173.392 174.600 0.026 0.000 1.131 40 S CA -0.154 58.061 58.200 0.024 0.000 0.826 40 S CB 1.505 64.722 63.200 0.028 0.000 1.095 40 S HN 1.024 nan 8.310 nan 0.000 0.461 41 G N 1.111 109.923 108.800 0.021 0.000 2.932 41 G HA2 0.480 4.440 3.960 0.001 0.000 0.283 41 G HA3 0.480 4.440 3.960 0.001 0.000 0.283 41 G C -0.881 174.029 174.900 0.016 0.000 1.336 41 G CA -0.839 44.270 45.100 0.015 0.000 1.056 41 G HN 0.799 nan 8.290 nan 0.000 0.522 42 N N -0.539 118.161 118.700 0.001 0.000 2.454 42 N HA 0.145 4.885 4.740 0.001 0.000 0.254 42 N C 0.068 175.589 175.510 0.019 0.000 1.228 42 N CA 0.341 53.394 53.050 0.005 0.000 0.900 42 N CB 0.845 39.304 38.487 -0.048 0.000 1.089 42 N HN 0.353 nan 8.380 nan 0.000 0.449 43 R N 0.317 120.840 120.500 0.039 0.000 2.592 43 R HA 0.043 4.384 4.340 0.001 0.000 0.439 43 R C 1.315 177.638 176.300 0.039 0.000 0.995 43 R CA 0.018 56.137 56.100 0.032 0.000 1.141 43 R CB 0.297 30.614 30.300 0.029 0.000 1.495 43 R HN 0.653 nan 8.270 nan 0.000 0.579 44 T N -1.171 113.416 114.554 0.056 0.000 2.720 44 T HA -0.165 4.185 4.350 0.001 0.000 0.268 44 T C 1.899 176.619 174.700 0.034 0.000 1.037 44 T CA 0.894 63.029 62.100 0.059 0.000 1.144 44 T CB 0.023 68.947 68.868 0.094 0.000 0.864 44 T HN 0.177 nan 8.240 nan 0.000 0.444 45 R N 0.816 121.331 120.500 0.025 0.000 2.066 45 R HA -0.016 4.324 4.340 0.001 0.000 0.232 45 R C 2.803 179.111 176.300 0.013 0.000 1.131 45 R CA 1.615 57.724 56.100 0.016 0.000 0.955 45 R CB -0.334 29.972 30.300 0.010 0.000 0.851 45 R HN 0.638 nan 8.270 nan 0.000 0.432 46 E N 0.796 121.004 120.200 0.014 0.000 2.085 46 E HA -0.192 4.159 4.350 0.001 0.000 0.194 46 E C 1.454 178.061 176.600 0.012 0.000 0.994 46 E CA 1.133 57.540 56.400 0.012 0.000 0.801 46 E CB 0.088 29.795 29.700 0.012 0.000 0.743 46 E HN 0.306 nan 8.360 nan 0.000 0.453 47 L N 0.470 121.702 121.223 0.015 0.000 2.607 47 L HA 0.123 4.464 4.340 0.001 0.000 0.228 47 L C 0.175 177.052 176.870 0.011 0.000 1.123 47 L CA -0.250 54.598 54.840 0.013 0.000 0.890 47 L CB -0.037 42.031 42.059 0.016 0.000 1.103 47 L HN 0.047 nan 8.230 nan 0.000 0.468 48 N N 2.018 120.726 118.700 0.012 0.000 2.725 48 N HA -0.211 4.530 4.740 0.001 0.000 0.251 48 N C -0.433 175.082 175.510 0.008 0.000 1.031 48 N CA 1.075 54.131 53.050 0.010 0.000 0.720 48 N CB -0.910 37.580 38.487 0.006 0.000 0.930 48 N HN 0.394 nan 8.380 nan 0.000 0.543 49 D N -0.520 119.888 120.400 0.012 0.000 2.479 49 D HA 0.252 4.892 4.640 0.001 0.000 0.246 49 D C 1.147 177.453 176.300 0.009 0.000 1.336 49 D CA -0.598 53.405 54.000 0.006 0.000 0.967 49 D CB 1.067 41.871 40.800 0.006 0.000 1.275 49 D HN -0.092 nan 8.370 nan 0.000 0.577 50 V N 1.936 121.847 119.914 -0.005 0.000 3.078 50 V HA -0.052 4.068 4.120 0.001 0.000 0.265 50 V C 1.629 177.665 176.094 -0.097 0.000 1.122 50 V CA 1.956 64.250 62.300 -0.010 0.000 1.141 50 V CB -1.352 30.458 31.823 -0.021 0.000 0.735 50 V HN 0.671 nan 8.190 nan 0.000 0.498 51 T N -2.407 112.089 114.554 -0.097 0.000 3.107 51 T HA 0.386 4.736 4.350 0.001 0.000 0.249 51 T C 1.293 175.931 174.700 -0.104 0.000 1.096 51 T CA 0.580 62.579 62.100 -0.168 0.000 1.012 51 T CB -0.039 68.769 68.868 -0.099 0.000 0.977 51 T HN 0.766 nan 8.240 nan 0.000 0.527 52 A N 1.493 124.313 122.820 -0.000 0.000 2.810 52 A HA 0.239 4.560 4.320 0.001 0.000 0.247 52 A C 0.220 177.901 177.584 0.162 0.000 1.576 52 A CA -0.489 51.585 52.037 0.062 0.000 1.294 52 A CB -1.290 17.742 19.000 0.053 0.000 0.976 52 A HN 0.771 nan 8.150 nan 0.000 0.631 53 H N -0.963 118.103 119.070 -0.007 0.000 2.607 53 H HA 0.275 4.832 4.556 0.000 0.000 0.367 53 H C 1.729 177.057 175.328 0.000 0.000 1.181 53 H CA -0.292 55.751 56.048 -0.009 0.000 1.402 53 H CB 1.165 30.914 29.762 -0.021 0.000 1.474 53 H HN 0.437 nan 8.280 nan 0.000 0.596 54 A N 3.039 125.922 122.820 0.105 0.000 1.903 54 A HA -0.307 4.014 4.320 0.001 0.000 0.219 54 A C 2.068 179.697 177.584 0.075 0.000 1.191 54 A CA 2.240 54.317 52.037 0.066 0.000 0.638 54 A CB -0.499 18.524 19.000 0.040 0.000 0.823 54 A HN 0.829 nan 8.150 nan 0.000 0.451 55 E N -0.107 120.145 120.200 0.087 0.000 2.038 55 E HA -0.145 4.206 4.350 0.001 0.000 0.195 55 E C 1.848 178.486 176.600 0.063 0.000 1.000 55 E CA 1.490 57.936 56.400 0.076 0.000 0.803 55 E CB -0.363 29.381 29.700 0.073 0.000 0.750 55 E HN 0.707 nan 8.360 nan 0.000 0.448 56 I N 0.651 121.257 120.570 0.060 0.000 2.315 56 I HA -0.244 3.927 4.170 0.001 0.000 0.248 56 I C 2.309 178.450 176.117 0.040 0.000 1.117 56 I CA 0.810 62.132 61.300 0.037 0.000 1.404 56 I CB -0.300 37.704 38.000 0.007 0.000 1.071 56 I HN 0.118 nan 8.210 nan 0.000 0.419 57 A N 0.843 123.692 122.820 0.048 0.000 1.883 57 A HA -0.204 4.116 4.320 0.001 0.000 0.217 57 A C 2.394 179.999 177.584 0.036 0.000 1.186 57 A CA 2.308 54.369 52.037 0.040 0.000 0.624 57 A CB -1.095 17.932 19.000 0.044 0.000 0.822 57 A HN 0.372 nan 8.150 nan 0.000 0.444 58 V N -2.238 117.701 119.914 0.041 0.000 2.667 58 V HA -0.109 4.011 4.120 0.001 0.000 0.252 58 V C 2.163 178.278 176.094 0.035 0.000 1.065 58 V CA 1.640 63.962 62.300 0.036 0.000 1.083 58 V CB -0.807 31.041 31.823 0.042 0.000 0.692 58 V HN 0.481 nan 8.190 nan 0.000 0.468 59 I N 0.351 120.944 120.570 0.039 0.000 2.202 59 I HA -0.154 4.016 4.170 0.001 0.000 0.242 59 I C 3.086 179.222 176.117 0.031 0.000 1.091 59 I CA 1.770 63.092 61.300 0.037 0.000 1.368 59 I CB -0.305 37.721 38.000 0.042 0.000 1.058 59 I HN 0.231 nan 8.210 nan 0.000 0.410 60 R N 0.241 120.759 120.500 0.030 0.000 2.075 60 R HA -0.116 4.224 4.340 0.001 0.000 0.232 60 R C 2.315 178.628 176.300 0.021 0.000 1.126 60 R CA 1.346 57.461 56.100 0.025 0.000 0.963 60 R CB -0.296 30.018 30.300 0.023 0.000 0.858 60 R HN 0.328 nan 8.270 nan 0.000 0.435 61 M N 0.121 119.735 119.600 0.022 0.000 2.117 61 M HA -0.108 4.373 4.480 0.001 0.000 0.262 61 M C 2.539 178.849 176.300 0.017 0.000 1.065 61 M CA 1.764 57.075 55.300 0.019 0.000 1.114 61 M CB -0.271 32.341 32.600 0.019 0.000 1.361 61 M HN 0.240 nan 8.290 nan 0.000 0.408 62 A N -0.600 122.231 122.820 0.018 0.000 1.898 62 A HA -0.162 4.159 4.320 0.001 0.000 0.216 62 A C 2.253 179.846 177.584 0.016 0.000 1.181 62 A CA 1.508 53.554 52.037 0.016 0.000 0.620 62 A CB -1.226 17.785 19.000 0.017 0.000 0.819 62 A HN 0.603 nan 8.150 nan 0.000 0.442 63 C N -0.875 118.435 119.300 0.018 0.000 2.425 63 C HA -0.067 4.393 4.460 0.001 0.000 0.277 63 C C 2.629 177.627 174.990 0.013 0.000 1.280 63 C CA 1.220 60.248 59.018 0.016 0.000 1.744 63 C CB -1.085 26.666 27.740 0.019 0.000 1.989 63 C HN 0.759 nan 8.230 nan 0.000 0.491 64 E N 0.745 120.953 120.200 0.014 0.000 2.072 64 E HA -0.124 4.227 4.350 0.001 0.000 0.190 64 E C 2.244 178.850 176.600 0.011 0.000 0.982 64 E CA 1.092 57.499 56.400 0.012 0.000 0.803 64 E CB -0.127 29.580 29.700 0.012 0.000 0.755 64 E HN 0.595 nan 8.360 nan 0.000 0.453 65 A N 0.735 123.562 122.820 0.012 0.000 1.930 65 A HA -0.109 4.212 4.320 0.001 0.000 0.217 65 A C 2.053 179.643 177.584 0.011 0.000 1.175 65 A CA 0.973 53.017 52.037 0.011 0.000 0.627 65 A CB -0.364 18.643 19.000 0.012 0.000 0.815 65 A HN 0.281 nan 8.150 nan 0.000 0.443 66 L N -1.597 119.633 121.223 0.011 0.000 2.477 66 L HA 0.212 4.553 4.340 0.001 0.000 0.220 66 L C 1.604 178.480 176.870 0.009 0.000 1.106 66 L CA 0.485 55.332 54.840 0.011 0.000 0.851 66 L CB -0.220 41.845 42.059 0.011 0.000 0.994 66 L HN 0.553 nan 8.230 nan 0.000 0.462 67 G N 1.272 110.078 108.800 0.009 0.000 2.198 67 G HA2 -0.257 3.703 3.960 0.001 0.000 0.257 67 G HA3 -0.257 3.703 3.960 0.001 0.000 0.257 67 G C 0.036 174.940 174.900 0.007 0.000 1.042 67 G CA 0.470 45.574 45.100 0.008 0.000 0.791 67 G HN 0.545 nan 8.290 nan 0.000 0.502 68 Q N -1.244 118.561 119.800 0.008 0.000 2.413 68 Q HA 0.651 4.991 4.340 0.001 0.000 0.276 68 Q C 0.927 176.931 176.000 0.008 0.000 1.099 68 Q CA -0.437 55.370 55.803 0.007 0.000 0.814 68 Q CB 1.154 29.897 28.738 0.008 0.000 1.379 68 Q HN 0.380 nan 8.270 nan 0.000 0.436 69 E N 1.025 121.229 120.200 0.005 0.000 2.285 69 E HA 0.036 4.386 4.350 0.001 0.000 0.194 69 E C -0.011 176.595 176.600 0.011 0.000 0.997 69 E CA 0.495 56.898 56.400 0.006 0.000 0.845 69 E CB 0.257 29.957 29.700 -0.000 0.000 0.782 69 E HN 0.414 nan 8.360 nan 0.000 0.491 70 R N -0.044 120.460 120.500 0.007 0.000 2.905 70 R HA 0.550 4.890 4.340 0.001 0.000 0.260 70 R C -0.557 175.745 176.300 0.004 0.000 1.086 70 R CA -0.800 55.303 56.100 0.005 0.000 0.978 70 R CB 1.460 31.753 30.300 -0.011 0.000 1.215 70 R HN -0.046 nan 8.270 nan 0.000 0.480 71 L N 2.354 123.576 121.223 -0.001 0.000 2.892 71 L HA 0.325 4.666 4.340 0.001 0.000 0.251 71 L C -2.169 174.703 176.870 0.003 0.000 1.339 71 L CA -1.589 53.254 54.840 0.006 0.000 0.900 71 L CB 1.040 43.108 42.059 0.015 0.000 1.246 71 L HN 0.222 nan 8.230 nan 0.000 0.524 72 P HA 0.076 nan 4.420 nan 0.000 0.268 72 P C 0.930 178.248 177.300 0.030 0.000 1.205 72 P CA 0.964 64.071 63.100 0.012 0.000 0.771 72 P CB 1.482 33.191 31.700 0.015 0.000 0.858 73 G N 1.391 110.217 108.800 0.044 0.000 2.199 73 G HA2 -0.185 3.775 3.960 0.001 0.000 0.254 73 G HA3 -0.185 3.775 3.960 0.001 0.000 0.254 73 G C 0.350 175.281 174.900 0.050 0.000 0.982 73 G CA 0.181 45.309 45.100 0.048 0.000 0.632 73 G HN 0.906 nan 8.290 nan 0.000 0.529 74 A N -0.105 122.741 122.820 0.044 0.000 2.293 74 A HA 0.659 4.979 4.320 0.001 0.000 0.302 74 A C -0.294 177.328 177.584 0.063 0.000 1.119 74 A CA -0.092 51.972 52.037 0.046 0.000 0.823 74 A CB 0.680 19.699 19.000 0.032 0.000 1.097 74 A HN 0.191 nan 8.150 nan 0.000 0.491 75 D N 0.301 120.751 120.400 0.084 0.000 2.248 75 D HA 0.504 5.145 4.640 0.001 0.000 0.246 75 D C -1.174 175.198 176.300 0.120 0.000 1.027 75 D CA -0.095 53.977 54.000 0.119 0.000 0.853 75 D CB 2.006 42.943 40.800 0.228 0.000 1.243 75 D HN 0.295 nan 8.370 nan 0.000 0.462 76 L N 2.551 123.822 121.223 0.079 0.000 2.333 76 L HA 0.412 4.753 4.340 0.001 0.000 0.280 76 L C -1.808 175.115 176.870 0.088 0.000 1.004 76 L CA -0.594 54.318 54.840 0.119 0.000 0.820 76 L CB 0.907 43.024 42.059 0.097 0.000 1.247 76 L HN 0.206 nan 8.230 nan 0.000 0.416 77 Y N 4.344 124.729 120.300 0.141 0.000 2.335 77 Y HA 0.717 5.267 4.550 0.001 0.000 0.338 77 Y C -0.230 175.761 175.900 0.152 0.000 0.977 77 Y CA -0.738 57.476 58.100 0.190 0.000 1.114 77 Y CB 1.961 40.497 38.460 0.127 0.000 1.182 77 Y HN 0.349 nan 8.280 nan 0.000 0.463 78 V N 1.422 121.514 119.914 0.298 0.000 2.876 78 V HA 0.245 4.365 4.120 0.001 0.000 0.312 78 V C 0.632 176.857 176.094 0.217 0.000 1.085 78 V CA -0.765 61.662 62.300 0.211 0.000 0.945 78 V CB 1.956 33.870 31.823 0.152 0.000 1.017 78 V HN 0.868 nan 8.190 nan 0.000 0.428 79 T N 0.542 115.185 114.554 0.147 0.000 3.035 79 T HA 0.122 4.472 4.350 0.001 0.000 0.268 79 T C 0.153 174.931 174.700 0.129 0.000 1.109 79 T CA 0.926 63.105 62.100 0.132 0.000 1.119 79 T CB -0.048 68.868 68.868 0.080 0.000 0.900 79 T HN 0.341 nan 8.240 nan 0.000 0.503 80 L N 0.470 121.750 121.223 0.095 0.000 2.424 80 L HA 0.481 4.822 4.340 0.001 0.000 0.258 80 L C -0.623 176.180 176.870 -0.111 0.000 0.995 80 L CA -0.966 53.898 54.840 0.039 0.000 0.821 80 L CB 2.287 44.338 42.059 -0.012 0.000 1.383 80 L HN 0.176 nan 8.230 nan 0.000 0.410 81 E N 4.062 124.072 120.200 -0.317 0.000 2.558 81 E HA 0.071 4.421 4.350 0.001 0.000 0.255 81 E C -2.172 174.150 176.600 -0.462 0.000 0.968 81 E CA -1.081 54.781 56.400 -0.897 0.000 0.939 81 E CB 0.551 29.806 29.700 -0.742 0.000 0.921 81 E HN 0.368 nan 8.360 nan 0.000 0.477 82 P HA -0.052 nan 4.420 nan 0.000 0.269 82 P C -0.289 176.897 177.300 -0.190 0.000 1.209 82 P CA -0.389 62.591 63.100 -0.200 0.000 0.776 82 P CB 0.405 32.029 31.700 -0.127 0.000 0.876 83 C N 0.574 119.813 119.300 -0.103 0.000 2.574 83 C HA 0.269 4.729 4.460 0.001 0.000 0.335 83 C C 2.065 176.961 174.990 -0.155 0.000 1.493 83 C CA 0.120 59.080 59.018 -0.096 0.000 2.217 83 C CB -0.637 27.105 27.740 0.003 0.000 2.056 83 C HN 0.597 nan 8.230 nan 0.000 0.607 84 T N 0.841 115.296 114.554 -0.165 0.000 2.746 84 T HA -0.238 4.113 4.350 0.001 0.000 0.267 84 T C 1.745 176.264 174.700 -0.301 0.000 1.039 84 T CA 2.271 64.223 62.100 -0.246 0.000 1.142 84 T CB -0.423 68.322 68.868 -0.206 0.000 0.866 84 T HN 0.773 nan 8.240 nan 0.000 0.444 85 M N 0.472 119.939 119.600 -0.222 0.000 2.086 85 M HA -0.114 4.366 4.480 0.001 0.000 0.261 85 M C 2.158 178.327 176.300 -0.219 0.000 1.067 85 M CA 1.671 56.833 55.300 -0.230 0.000 1.116 85 M CB -0.437 32.028 32.600 -0.225 0.000 1.348 85 M HN 0.302 nan 8.290 nan 0.000 0.407 86 C N 0.544 119.752 119.300 -0.155 0.000 2.450 86 C HA 0.037 4.497 4.460 0.001 0.000 0.279 86 C C 2.998 177.930 174.990 -0.097 0.000 1.335 86 C CA 0.772 59.735 59.018 -0.092 0.000 1.749 86 C CB -1.481 26.253 27.740 -0.008 0.000 1.963 86 C HN 0.742 nan 8.230 nan 0.000 0.501 87 A N 0.853 123.573 122.820 -0.167 0.000 1.877 87 A HA 0.016 4.336 4.320 0.001 0.000 0.216 87 A C 2.379 179.919 177.584 -0.073 0.000 1.186 87 A CA 2.157 54.100 52.037 -0.155 0.000 0.620 87 A CB -0.941 17.811 19.000 -0.414 0.000 0.822 87 A HN 0.559 nan 8.150 nan 0.000 0.443 88 A N -0.253 122.310 122.820 -0.430 0.000 1.902 88 A HA 0.179 4.500 4.320 0.001 0.000 0.217 88 A C 2.495 179.596 177.584 -0.804 0.000 1.181 88 A CA 2.048 53.650 52.037 -0.725 0.000 0.623 88 A CB -0.990 17.423 19.000 -0.977 0.000 0.818 88 A HN 1.081 nan 8.150 nan 0.000 0.443 89 A N -0.160 122.408 122.820 -0.420 0.000 1.933 89 A HA -0.069 4.252 4.320 0.001 0.000 0.218 89 A C 2.086 179.634 177.584 -0.061 0.000 1.175 89 A CA 1.474 53.400 52.037 -0.185 0.000 0.628 89 A CB -0.585 18.387 19.000 -0.047 0.000 0.814 89 A HN 0.498 nan 8.150 nan 0.000 0.444 90 I N -0.760 119.809 120.570 -0.002 0.000 2.286 90 I HA -0.214 3.957 4.170 0.001 0.000 0.248 90 I C 2.844 179.009 176.117 0.079 0.000 1.115 90 I CA 1.468 62.821 61.300 0.087 0.000 1.392 90 I CB -0.163 37.961 38.000 0.207 0.000 1.065 90 I HN 0.422 nan 8.210 nan 0.000 0.418 91 S N 0.682 116.452 115.700 0.116 0.000 2.355 91 S HA -0.153 4.318 4.470 0.001 0.000 0.222 91 S C 2.006 176.699 174.600 0.155 0.000 1.031 91 S CA 1.348 59.642 58.200 0.156 0.000 0.993 91 S CB -0.263 63.119 63.200 0.302 0.000 0.859 91 S HN 0.303 nan 8.310 nan 0.000 0.453 92 F N 1.944 121.961 119.950 0.110 0.000 2.216 92 F HA 0.217 4.744 4.527 0.000 0.000 0.300 92 F C 2.590 178.367 175.800 -0.039 0.000 1.085 92 F CA 0.191 58.216 58.000 0.041 0.000 1.326 92 F CB -1.399 37.634 39.000 0.055 0.000 1.027 92 F HN 0.306 nan 8.300 nan 0.000 0.497 93 A N -0.401 122.499 122.820 0.134 0.000 2.206 93 A HA 0.031 4.352 4.320 0.001 0.000 0.211 93 A C 1.017 178.559 177.584 -0.069 0.000 1.158 93 A CA 0.119 52.179 52.037 0.039 0.000 0.761 93 A CB -0.357 18.671 19.000 0.046 0.000 0.801 93 A HN 0.247 nan 8.150 nan 0.000 0.473 94 R N -1.409 118.959 120.500 -0.221 0.000 3.651 94 R HA -0.148 4.192 4.340 0.001 0.000 0.292 94 R C -0.252 175.960 176.300 -0.146 0.000 1.161 94 R CA 0.566 56.355 56.100 -0.520 0.000 0.787 94 R CB -2.979 27.071 30.300 -0.417 0.000 1.249 94 R HN 0.440 nan 8.270 nan 0.000 0.476 95 I N 1.211 121.754 120.570 -0.046 0.000 2.845 95 I HA -0.099 4.071 4.170 0.001 0.000 0.296 95 I C 2.267 178.413 176.117 0.050 0.000 1.216 95 I CA 0.690 61.999 61.300 0.014 0.000 1.438 95 I CB 0.317 38.328 38.000 0.017 0.000 1.342 95 I HN 0.230 nan 8.210 nan 0.000 0.577 96 R N 5.699 126.229 120.500 0.049 0.000 2.055 96 R HA 0.078 4.419 4.340 0.001 0.000 0.226 96 R C 0.202 176.502 176.300 -0.000 0.000 1.135 96 R CA 0.860 56.989 56.100 0.048 0.000 0.959 96 R CB 0.433 30.769 30.300 0.060 0.000 0.854 96 R HN 0.582 nan 8.270 nan 0.000 0.431 97 R N 0.285 120.786 120.500 0.001 0.000 2.686 97 R HA 0.346 4.686 4.340 0.001 0.000 0.283 97 R C -1.695 174.536 176.300 -0.115 0.000 0.978 97 R CA -0.883 55.173 56.100 -0.073 0.000 0.897 97 R CB 2.156 32.453 30.300 -0.006 0.000 1.192 97 R HN 0.016 nan 8.270 nan 0.000 0.457 98 L N 2.749 123.845 121.223 -0.212 0.000 2.349 98 L HA 0.484 4.824 4.340 0.001 0.000 0.278 98 L C -1.778 174.953 176.870 -0.232 0.000 0.996 98 L CA -0.443 54.338 54.840 -0.099 0.000 0.825 98 L CB 1.035 43.137 42.059 0.072 0.000 1.243 98 L HN 0.505 nan 8.230 nan 0.000 0.412 99 Y N 5.707 125.931 120.300 -0.127 0.000 2.364 99 Y HA 0.643 5.194 4.550 0.001 0.000 0.340 99 Y C -0.633 175.319 175.900 0.087 0.000 0.975 99 Y CA -0.346 57.678 58.100 -0.126 0.000 1.089 99 Y CB 1.585 39.762 38.460 -0.471 0.000 1.192 99 Y HN 0.634 nan 8.280 nan 0.000 0.454 100 Y N -0.496 119.911 120.300 0.178 0.000 2.625 100 Y HA 0.858 5.408 4.550 0.001 0.000 0.338 100 Y C 0.218 176.203 175.900 0.141 0.000 1.123 100 Y CA -1.487 56.701 58.100 0.147 0.000 1.046 100 Y CB 0.752 39.269 38.460 0.095 0.000 1.299 100 Y HN 0.606 nan 8.280 nan 0.000 0.464 101 G N 0.948 109.973 108.800 0.375 0.000 2.948 101 G HA2 0.418 4.379 3.960 0.001 0.000 0.174 101 G HA3 0.418 4.379 3.960 0.001 0.000 0.174 101 G C -0.052 175.010 174.900 0.270 0.000 1.839 101 G CA -0.148 45.094 45.100 0.238 0.000 0.908 101 G HN 1.066 nan 8.290 nan 0.000 0.419 102 A N -0.871 122.082 122.820 0.222 0.000 2.332 102 A HA 0.552 4.873 4.320 0.001 0.000 0.258 102 A C 0.321 178.052 177.584 0.244 0.000 1.087 102 A CA -0.258 51.891 52.037 0.187 0.000 0.802 102 A CB 0.358 19.422 19.000 0.106 0.000 1.042 102 A HN 0.407 nan 8.150 nan 0.000 0.489 103 Q N 0.294 120.214 119.800 0.199 0.000 2.368 103 Q HA 0.260 4.601 4.340 0.001 0.000 0.237 103 Q C -1.034 174.993 176.000 0.045 0.000 0.987 103 Q CA 0.126 56.022 55.803 0.156 0.000 0.896 103 Q CB 0.889 29.703 28.738 0.126 0.000 1.241 103 Q HN 0.697 nan 8.270 nan 0.000 0.485 104 D N 1.094 121.484 120.400 -0.016 0.000 2.404 104 D HA 0.220 4.861 4.640 0.001 0.000 0.267 104 D C -1.776 174.503 176.300 -0.035 0.000 1.194 104 D CA -1.840 52.139 54.000 -0.035 0.000 0.910 104 D CB 0.922 41.679 40.800 -0.071 0.000 1.090 104 D HN 0.112 nan 8.370 nan 0.000 0.511 105 P HA -0.220 nan 4.420 nan 0.000 0.218 105 P C 1.069 178.354 177.300 -0.024 0.000 1.148 105 P CA 1.106 64.197 63.100 -0.016 0.000 0.822 105 P CB 0.179 31.876 31.700 -0.005 0.000 0.784 106 K N -0.390 119.996 120.400 -0.025 0.000 2.217 106 K HA 0.037 4.358 4.320 0.001 0.000 0.202 106 K C 1.766 178.346 176.600 -0.033 0.000 1.051 106 K CA 1.834 58.105 56.287 -0.026 0.000 0.952 106 K CB -0.627 31.860 32.500 -0.022 0.000 0.736 106 K HN 0.161 nan 8.250 nan 0.000 0.453 107 G N 0.543 109.316 108.800 -0.044 0.000 3.873 107 G HA2 0.209 4.169 3.960 0.001 0.000 0.232 107 G HA3 0.209 4.169 3.960 0.001 0.000 0.232 107 G C 0.280 175.135 174.900 -0.076 0.000 1.097 107 G CA -0.071 44.997 45.100 -0.052 0.000 0.889 107 G HN 0.402 nan 8.290 nan 0.000 0.532 108 G N -0.242 108.505 108.800 -0.089 0.000 2.664 108 G HA2 0.498 4.458 3.960 0.001 0.000 0.242 108 G HA3 0.498 4.458 3.960 0.001 0.000 0.242 108 G C 0.654 175.472 174.900 -0.136 0.000 1.225 108 G CA 0.579 45.599 45.100 -0.132 0.000 0.849 108 G HN 0.968 nan 8.290 nan 0.000 0.581 109 A N 0.648 123.355 122.820 -0.188 0.000 2.674 109 A HA 0.493 4.813 4.320 0.001 0.000 0.274 109 A C 1.205 178.625 177.584 -0.274 0.000 1.065 109 A CA 0.342 52.259 52.037 -0.200 0.000 0.978 109 A CB 0.400 19.265 19.000 -0.226 0.000 1.242 109 A HN 0.478 nan 8.150 nan 0.000 0.583 110 V N -0.390 119.373 119.914 -0.251 0.000 2.695 110 V HA 0.042 4.163 4.120 0.001 0.000 0.230 110 V C 1.971 178.035 176.094 -0.049 0.000 1.110 110 V CA 1.381 63.548 62.300 -0.221 0.000 1.159 110 V CB -0.536 31.239 31.823 -0.079 0.000 0.875 110 V HN 0.487 nan 8.190 nan 0.000 0.502 111 E N 0.119 120.341 120.200 0.036 0.000 2.340 111 E HA 0.141 4.491 4.350 0.001 0.000 0.194 111 E C 0.651 177.258 176.600 0.012 0.000 0.996 111 E CA 0.194 56.627 56.400 0.055 0.000 0.869 111 E CB 0.459 30.232 29.700 0.122 0.000 0.835 111 E HN 0.435 nan 8.360 nan 0.000 0.493 112 S N -0.691 114.998 115.700 -0.018 0.000 2.758 112 S HA 0.531 5.001 4.470 0.001 0.000 0.292 112 S C 0.780 175.350 174.600 -0.049 0.000 1.131 112 S CA -0.314 57.868 58.200 -0.029 0.000 0.997 112 S CB 1.341 64.520 63.200 -0.035 0.000 1.111 112 S HN 0.386 nan 8.310 nan 0.000 0.552 113 G N 0.593 109.368 108.800 -0.042 0.000 2.672 113 G HA2 -0.337 3.623 3.960 0.001 0.000 0.324 113 G HA3 -0.337 3.623 3.960 0.001 0.000 0.324 113 G C 1.083 175.960 174.900 -0.039 0.000 1.286 113 G CA 1.068 46.141 45.100 -0.045 0.000 1.004 113 G HN 1.601 nan 8.290 nan 0.000 0.548 114 V N -1.536 118.352 119.914 -0.045 0.000 3.305 114 V HA 0.241 4.361 4.120 0.001 0.000 0.269 114 V C 1.389 177.478 176.094 -0.009 0.000 1.157 114 V CA 2.051 64.339 62.300 -0.019 0.000 1.157 114 V CB -0.921 30.896 31.823 -0.011 0.000 0.772 114 V HN 0.908 nan 8.190 nan 0.000 0.498 115 R N -1.099 119.374 120.500 -0.045 0.000 3.158 115 R HA -0.254 4.086 4.340 0.001 0.000 0.244 115 R C 0.687 176.961 176.300 -0.044 0.000 0.900 115 R CA 0.725 56.789 56.100 -0.060 0.000 0.618 115 R CB -2.155 28.127 30.300 -0.030 0.000 1.061 115 R HN 0.622 nan 8.270 nan 0.000 0.471 116 F N 0.609 120.392 119.950 -0.277 0.000 2.120 116 F HA -0.227 4.301 4.527 0.001 0.000 0.300 116 F C 1.722 177.463 175.800 -0.098 0.000 1.095 116 F CA 1.895 59.747 58.000 -0.245 0.000 1.249 116 F CB -0.262 38.520 39.000 -0.362 0.000 0.995 116 F HN 0.311 nan 8.300 nan 0.000 0.480 117 F N -0.253 119.588 119.950 -0.182 0.000 2.494 117 F HA -0.165 4.362 4.527 0.000 0.000 0.298 117 F C 2.283 177.927 175.800 -0.260 0.000 1.106 117 F CA 0.543 58.375 58.000 -0.280 0.000 1.452 117 F CB -0.499 38.428 39.000 -0.121 0.000 1.085 117 F HN 0.129 nan 8.300 nan 0.000 0.569 118 S N -2.008 113.664 115.700 -0.046 0.000 2.539 118 S HA 0.115 4.586 4.470 0.001 0.000 0.221 118 S C 0.421 174.961 174.600 -0.099 0.000 0.987 118 S CA -0.569 57.596 58.200 -0.059 0.000 0.929 118 S CB 0.010 63.194 63.200 -0.027 0.000 0.832 118 S HN 0.028 nan 8.310 nan 0.000 0.492 119 Q N 1.639 121.338 119.800 -0.170 0.000 2.230 119 Q HA 0.393 4.734 4.340 0.001 0.000 0.248 119 Q C -2.052 173.847 176.000 -0.167 0.000 0.915 119 Q CA -2.338 53.382 55.803 -0.138 0.000 0.900 119 Q CB 0.582 29.268 28.738 -0.086 0.000 1.229 119 Q HN 0.053 nan 8.270 nan 0.000 0.439 120 P HA -0.124 nan 4.420 nan 0.000 0.219 120 P C 0.850 178.093 177.300 -0.094 0.000 1.146 120 P CA 1.465 64.529 63.100 -0.061 0.000 0.808 120 P CB 0.183 31.878 31.700 -0.010 0.000 0.779 121 T N -5.046 109.442 114.554 -0.110 0.000 3.148 121 T HA 0.033 4.383 4.350 0.001 0.000 0.253 121 T C 0.727 175.147 174.700 -0.467 0.000 1.134 121 T CA -0.254 61.763 62.100 -0.137 0.000 1.051 121 T CB -1.343 67.571 68.868 0.078 0.000 0.959 121 T HN 0.080 nan 8.240 nan 0.000 0.525 122 C N 2.867 121.802 119.300 -0.609 0.000 2.307 122 C HA 0.466 4.927 4.460 0.001 0.000 0.340 122 C C 1.154 175.819 174.990 -0.542 0.000 1.275 122 C CA -0.716 57.832 59.018 -0.784 0.000 1.811 122 C CB -0.308 26.753 27.740 -1.131 0.000 2.372 122 C HN 0.575 nan 8.230 nan 0.000 0.531 123 H N 3.519 122.618 119.070 0.049 0.000 2.652 123 H HA 0.273 4.830 4.556 0.001 0.000 0.274 123 H C 0.075 175.471 175.328 0.113 0.000 1.021 123 H CA 0.242 56.337 56.048 0.078 0.000 1.187 123 H CB -0.005 29.834 29.762 0.127 0.000 1.505 123 H HN 0.752 nan 8.280 nan 0.000 0.530 124 H N 0.219 119.318 119.070 0.048 0.000 3.099 124 H HA 0.545 5.101 4.556 0.001 0.000 0.342 124 H C -1.600 173.651 175.328 -0.128 0.000 1.054 124 H CA -0.419 55.628 56.048 -0.001 0.000 1.328 124 H CB 1.836 31.639 29.762 0.069 0.000 1.876 124 H HN 0.180 nan 8.280 nan 0.000 0.495 125 A N 6.410 129.011 122.820 -0.365 0.000 2.414 125 A HA 0.661 4.981 4.320 0.001 0.000 0.306 125 A C -2.725 174.566 177.584 -0.489 0.000 1.054 125 A CA -1.357 50.383 52.037 -0.496 0.000 0.724 125 A CB 1.910 20.665 19.000 -0.407 0.000 1.267 125 A HN 0.497 nan 8.150 nan 0.000 0.418 126 P HA 0.435 nan 4.420 nan 0.000 0.287 126 P C -1.120 175.984 177.300 -0.326 0.000 1.296 126 P CA -0.373 62.523 63.100 -0.341 0.000 0.811 126 P CB 0.734 32.252 31.700 -0.303 0.000 1.211 127 D N -0.695 119.573 120.400 -0.220 0.000 2.339 127 D HA 0.296 4.937 4.640 0.001 0.000 0.245 127 D C -0.411 175.686 176.300 -0.338 0.000 1.115 127 D CA 0.158 54.009 54.000 -0.247 0.000 0.917 127 D CB 0.626 41.378 40.800 -0.079 0.000 1.192 127 D HN -0.036 nan 8.370 nan 0.000 0.428 128 V N 2.602 122.216 119.914 -0.501 0.000 2.525 128 V HA 0.271 4.391 4.120 0.001 0.000 0.299 128 V C -1.160 174.485 176.094 -0.749 0.000 1.034 128 V CA -0.730 61.321 62.300 -0.414 0.000 0.863 128 V CB 0.918 32.672 31.823 -0.114 0.000 0.999 128 V HN 0.393 nan 8.190 nan 0.000 0.423 129 Y N 2.805 122.871 120.300 -0.391 0.000 2.338 129 Y HA 0.598 5.149 4.550 0.001 0.000 0.328 129 Y C 0.630 176.282 175.900 -0.413 0.000 0.965 129 Y CA -0.483 57.413 58.100 -0.339 0.000 1.208 129 Y CB 2.211 40.468 38.460 -0.338 0.000 1.132 129 Y HN 0.696 nan 8.280 nan 0.000 0.469 130 S N 1.502 116.983 115.700 -0.365 0.000 2.704 130 S HA 0.932 5.402 4.470 0.001 0.000 0.305 130 S C 0.343 174.815 174.600 -0.213 0.000 1.107 130 S CA -0.322 57.496 58.200 -0.636 0.000 0.993 130 S CB 1.633 64.332 63.200 -0.836 0.000 1.110 130 S HN 1.393 nan 8.310 nan 0.000 0.534 131 G N 0.000 108.715 108.800 -0.142 0.000 5.446 131 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 131 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 131 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 131 G HN 0.000 nan 8.290 nan 0.000 0.925