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 1fx7_1_C DATA FIRST_RESID 1 DATA SEQUENCE MNELVDTTEM YLRTIYDLEE EGVTPLRARI AERLDQSGPT VSQTVSRMER DATA SEQUENCE DGLLRVAGDR HLELTEKGRA LAIAVMRKHR LAERLLVDVI GLPWEEVHAE DATA SEQUENCE ACRWEHVMSE DVERRLVKVL NNPTTSPFGN PIPGLDELGV XXXXXXXXXX DATA SEQUENCE LVRLTELPAG SPVAVVVRQL TEHVQGDIDL ITRLKDAGVV PNARVTVETT DATA SEQUENCE PGGGVTIVIP GHENVTLPHE MAHAVKVEKV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 N N 1.587 120.288 118.700 0.002 0.000 2.434 2 N HA 0.047 4.787 4.740 -0.000 0.000 0.268 2 N C 0.252 175.766 175.510 0.007 0.000 1.256 2 N CA 0.642 53.692 53.050 -0.001 0.000 0.914 2 N CB 1.147 39.625 38.487 -0.015 0.000 1.088 2 N HN 0.800 nan 8.380 nan 0.000 0.478 3 E N 2.788 122.997 120.200 0.014 0.000 2.160 3 E HA -0.099 4.251 4.350 -0.000 0.000 0.195 3 E C 1.172 177.788 176.600 0.027 0.000 0.991 3 E CA 0.985 57.399 56.400 0.024 0.000 0.810 3 E CB 0.005 29.720 29.700 0.026 0.000 0.742 3 E HN 0.578 nan 8.360 nan 0.000 0.466 4 L N -1.201 120.028 121.223 0.010 0.000 2.478 4 L HA -0.014 4.326 4.340 -0.000 0.000 0.223 4 L C 1.482 178.301 176.870 -0.084 0.000 1.140 4 L CA 0.689 55.523 54.840 -0.010 0.000 0.842 4 L CB -0.037 42.015 42.059 -0.012 0.000 0.953 4 L HN 0.033 nan 8.230 nan 0.000 0.452 5 V N -2.089 117.789 119.914 -0.060 0.000 0.550 5 V HA -0.371 3.749 4.120 -0.000 0.000 0.092 5 V C 0.536 176.525 176.094 -0.176 0.000 2.065 5 V CA 1.920 64.177 62.300 -0.072 0.000 3.496 5 V CB -0.855 30.995 31.823 0.044 0.000 0.788 5 V HN 0.514 nan 8.190 nan 0.000 0.820 6 D N -0.639 119.508 120.400 -0.423 0.000 2.421 6 D HA 0.454 5.094 4.640 -0.000 0.000 0.254 6 D C 0.812 176.956 176.300 -0.260 0.000 1.238 6 D CA 0.536 54.342 54.000 -0.324 0.000 0.919 6 D CB 1.944 42.555 40.800 -0.314 0.000 1.152 6 D HN 0.326 nan 8.370 nan 0.000 0.552 7 T N 1.818 116.301 114.554 -0.117 0.000 2.652 7 T HA -0.128 4.222 4.350 -0.000 0.000 0.267 7 T C 1.736 176.445 174.700 0.015 0.000 1.039 7 T CA 1.765 63.850 62.100 -0.024 0.000 1.153 7 T CB -0.053 68.789 68.868 -0.042 0.000 0.863 7 T HN 0.437 nan 8.240 nan 0.000 0.428 8 T N 2.178 116.695 114.554 -0.061 0.000 2.665 8 T HA -0.141 4.209 4.350 -0.000 0.000 0.268 8 T C 1.940 176.677 174.700 0.063 0.000 1.035 8 T CA 1.428 63.503 62.100 -0.041 0.000 1.151 8 T CB -0.371 68.462 68.868 -0.057 0.000 0.862 8 T HN 0.544 nan 8.240 nan 0.000 0.438 9 E N 0.384 120.614 120.200 0.050 0.000 2.110 9 E HA -0.087 4.263 4.350 -0.000 0.000 0.193 9 E C 2.185 178.891 176.600 0.178 0.000 0.988 9 E CA 0.874 57.350 56.400 0.126 0.000 0.804 9 E CB -0.130 29.703 29.700 0.222 0.000 0.745 9 E HN 0.335 nan 8.360 nan 0.000 0.458 10 M N -0.455 119.231 119.600 0.144 0.000 2.319 10 M HA -0.097 4.383 4.480 -0.000 0.000 0.265 10 M C 1.620 178.008 176.300 0.146 0.000 1.068 10 M CA 1.286 56.678 55.300 0.153 0.000 1.118 10 M CB -0.572 32.087 32.600 0.099 0.000 1.395 10 M HN 0.150 nan 8.290 nan 0.000 0.435 11 Y N 0.389 120.696 120.300 0.012 0.000 2.220 11 Y HA -0.060 4.490 4.550 -0.000 0.000 0.291 11 Y C 2.287 178.202 175.900 0.025 0.000 1.129 11 Y CA 1.100 59.206 58.100 0.011 0.000 1.161 11 Y CB -0.669 37.791 38.460 -0.001 0.000 0.997 11 Y HN 0.102 nan 8.280 nan 0.000 0.522 12 L N -0.867 120.469 121.223 0.188 0.000 2.046 12 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 12 L C 2.681 179.620 176.870 0.114 0.000 1.077 12 L CA 1.235 56.152 54.840 0.127 0.000 0.747 12 L CB -0.439 41.676 42.059 0.095 0.000 0.896 12 L HN 0.064 nan 8.230 nan 0.000 0.432 13 R N -0.272 120.284 120.500 0.093 0.000 2.090 13 R HA -0.094 4.246 4.340 -0.000 0.000 0.228 13 R C 2.230 178.576 176.300 0.076 0.000 1.110 13 R CA 1.738 57.879 56.100 0.068 0.000 0.973 13 R CB -0.440 29.877 30.300 0.029 0.000 0.869 13 R HN 0.331 nan 8.270 nan 0.000 0.440 14 T N 1.427 115.999 114.554 0.030 0.000 2.746 14 T HA -0.071 4.279 4.350 -0.000 0.000 0.267 14 T C 1.945 176.634 174.700 -0.018 0.000 1.039 14 T CA 1.181 63.265 62.100 -0.027 0.000 1.142 14 T CB -0.097 68.706 68.868 -0.109 0.000 0.866 14 T HN 0.182 nan 8.240 nan 0.000 0.444 15 I N -0.252 120.328 120.570 0.016 0.000 2.226 15 I HA -0.162 4.008 4.170 -0.000 0.000 0.245 15 I C 2.253 178.403 176.117 0.055 0.000 1.100 15 I CA 1.412 62.727 61.300 0.024 0.000 1.374 15 I CB -0.377 37.653 38.000 0.049 0.000 1.057 15 I HN 0.208 nan 8.210 nan 0.000 0.413 16 Y N 2.007 122.298 120.300 -0.016 0.000 2.181 16 Y HA -0.305 4.245 4.550 -0.000 0.000 0.288 16 Y C 2.203 178.087 175.900 -0.027 0.000 1.146 16 Y CA 1.788 59.881 58.100 -0.011 0.000 1.164 16 Y CB -0.182 38.277 38.460 -0.002 0.000 0.982 16 Y HN 0.199 nan 8.280 nan 0.000 0.515 17 D N 0.166 120.641 120.400 0.125 0.000 2.104 17 D HA -0.208 4.432 4.640 -0.000 0.000 0.194 17 D C 2.282 178.539 176.300 -0.071 0.000 0.994 17 D CA 1.661 55.678 54.000 0.028 0.000 0.830 17 D CB -0.538 40.260 40.800 -0.004 0.000 0.959 17 D HN 0.385 nan 8.370 nan 0.000 0.452 18 L N 0.855 122.023 121.223 -0.091 0.000 2.042 18 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 18 L C 2.334 179.128 176.870 -0.127 0.000 1.076 18 L CA 1.243 56.005 54.840 -0.130 0.000 0.749 18 L CB -0.331 41.658 42.059 -0.116 0.000 0.893 18 L HN 0.043 nan 8.230 nan 0.000 0.432 19 E N -0.294 119.824 120.200 -0.136 0.000 2.106 19 E HA -0.215 4.135 4.350 -0.000 0.000 0.192 19 E C 2.059 178.553 176.600 -0.177 0.000 0.984 19 E CA 0.883 57.187 56.400 -0.160 0.000 0.806 19 E CB -0.032 29.544 29.700 -0.208 0.000 0.750 19 E HN 0.522 nan 8.360 nan 0.000 0.458 20 E N 0.777 120.853 120.200 -0.206 0.000 2.150 20 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 20 E C 1.613 178.177 176.600 -0.060 0.000 0.985 20 E CA 1.002 57.319 56.400 -0.139 0.000 0.814 20 E CB 0.032 29.680 29.700 -0.087 0.000 0.752 20 E HN 0.405 nan 8.360 nan 0.000 0.466 21 E N -0.376 119.789 120.200 -0.058 0.000 2.489 21 E HA 0.089 4.439 4.350 -0.000 0.000 0.193 21 E C 0.932 177.555 176.600 0.039 0.000 1.057 21 E CA 0.422 56.819 56.400 -0.005 0.000 0.866 21 E CB 0.275 29.948 29.700 -0.046 0.000 0.916 21 E HN 0.180 nan 8.360 nan 0.000 0.500 22 G N 1.605 110.393 108.800 -0.021 0.000 2.249 22 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.273 22 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.273 22 G C 0.228 175.089 174.900 -0.064 0.000 1.036 22 G CA 0.555 45.652 45.100 -0.005 0.000 0.824 22 G HN 0.561 nan 8.290 nan 0.000 0.504 23 V N -2.518 117.291 119.914 -0.175 0.000 2.919 23 V HA 0.945 5.065 4.120 -0.000 0.000 0.316 23 V C 0.617 176.627 176.094 -0.141 0.000 1.077 23 V CA -0.057 62.102 62.300 -0.236 0.000 0.977 23 V CB 1.827 33.396 31.823 -0.423 0.000 1.039 23 V HN 1.270 nan 8.190 nan 0.000 0.441 24 T N 1.453 115.940 114.554 -0.112 0.000 2.870 24 T HA 0.386 4.735 4.350 -0.000 0.000 0.300 24 T C -2.058 172.614 174.700 -0.046 0.000 0.989 24 T CA -1.177 60.885 62.100 -0.064 0.000 1.139 24 T CB 0.762 69.593 68.868 -0.062 0.000 0.920 24 T HN 0.866 nan 8.240 nan 0.000 0.537 25 P HA 0.241 nan 4.420 nan 0.000 0.263 25 P C -0.483 176.816 177.300 -0.002 0.000 1.601 25 P CA -0.276 62.815 63.100 -0.015 0.000 1.161 25 P CB -0.067 31.641 31.700 0.012 0.000 1.730 26 L N 3.431 124.636 121.223 -0.031 0.000 2.350 26 L HA 0.336 4.676 4.340 -0.000 0.000 0.275 26 L C 2.152 179.002 176.870 -0.034 0.000 1.099 26 L CA -0.787 54.041 54.840 -0.020 0.000 0.808 26 L CB 0.862 42.904 42.059 -0.028 0.000 1.149 26 L HN 0.170 nan 8.230 nan 0.000 0.442 27 R N 1.868 122.358 120.500 -0.016 0.000 2.105 27 R HA -0.177 4.163 4.340 -0.000 0.000 0.239 27 R C 2.036 178.318 176.300 -0.031 0.000 1.135 27 R CA 1.552 57.643 56.100 -0.015 0.000 0.967 27 R CB -0.337 29.969 30.300 0.010 0.000 0.861 27 R HN 0.861 nan 8.270 nan 0.000 0.442 28 A N 0.833 123.637 122.820 -0.026 0.000 2.015 28 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 28 A C 1.997 179.552 177.584 -0.049 0.000 1.163 28 A CA 1.046 53.065 52.037 -0.029 0.000 0.646 28 A CB -0.225 18.764 19.000 -0.020 0.000 0.806 28 A HN 0.204 nan 8.150 nan 0.000 0.448 29 R N -0.592 119.867 120.500 -0.068 0.000 2.075 29 R HA 0.092 4.432 4.340 -0.000 0.000 0.226 29 R C 1.946 178.173 176.300 -0.121 0.000 1.114 29 R CA 1.302 57.343 56.100 -0.098 0.000 0.972 29 R CB -0.371 29.857 30.300 -0.121 0.000 0.869 29 R HN 0.541 nan 8.270 nan 0.000 0.437 30 I N 0.724 121.210 120.570 -0.140 0.000 2.163 30 I HA -0.308 3.862 4.170 -0.000 0.000 0.243 30 I C 2.601 178.601 176.117 -0.195 0.000 1.085 30 I CA 1.400 62.569 61.300 -0.219 0.000 1.347 30 I CB -0.498 37.325 38.000 -0.295 0.000 1.044 30 I HN 0.216 nan 8.210 nan 0.000 0.408 31 A N 0.363 123.110 122.820 -0.122 0.000 1.883 31 A HA -0.302 4.018 4.320 -0.000 0.000 0.217 31 A C 2.350 179.903 177.584 -0.050 0.000 1.186 31 A CA 2.217 54.214 52.037 -0.066 0.000 0.624 31 A CB -0.750 18.233 19.000 -0.029 0.000 0.822 31 A HN 0.556 nan 8.150 nan 0.000 0.444 32 E N -0.426 119.745 120.200 -0.047 0.000 2.051 32 E HA -0.217 4.133 4.350 -0.000 0.000 0.192 32 E C 2.293 178.882 176.600 -0.019 0.000 0.991 32 E CA 1.159 57.544 56.400 -0.025 0.000 0.799 32 E CB -0.127 29.560 29.700 -0.021 0.000 0.748 32 E HN 0.613 nan 8.360 nan 0.000 0.449 33 R N -0.063 120.413 120.500 -0.041 0.000 2.075 33 R HA -0.010 4.330 4.340 -0.000 0.000 0.232 33 R C 2.339 178.621 176.300 -0.029 0.000 1.126 33 R CA 1.132 57.219 56.100 -0.022 0.000 0.963 33 R CB -0.098 30.168 30.300 -0.056 0.000 0.858 33 R HN 0.267 nan 8.270 nan 0.000 0.435 34 L N 0.420 121.601 121.223 -0.070 0.000 2.592 34 L HA 0.086 4.426 4.340 -0.000 0.000 0.227 34 L C -0.031 176.832 176.870 -0.012 0.000 1.127 34 L CA -0.115 54.694 54.840 -0.051 0.000 0.884 34 L CB -0.116 41.872 42.059 -0.119 0.000 1.065 34 L HN 0.207 nan 8.230 nan 0.000 0.457 35 D N 1.607 122.001 120.400 -0.010 0.000 2.699 35 D HA -0.195 4.445 4.640 -0.000 0.000 0.239 35 D C 0.051 176.359 176.300 0.014 0.000 1.136 35 D CA 0.872 54.875 54.000 0.005 0.000 0.668 35 D CB -0.509 40.299 40.800 0.012 0.000 1.060 35 D HN 0.434 nan 8.370 nan 0.000 0.429 36 Q N -0.418 119.390 119.800 0.013 0.000 2.394 36 Q HA 0.517 4.857 4.340 -0.000 0.000 0.273 36 Q C 0.236 176.253 176.000 0.027 0.000 1.089 36 Q CA -0.743 55.081 55.803 0.035 0.000 0.812 36 Q CB 1.849 30.634 28.738 0.079 0.000 1.353 36 Q HN 0.302 nan 8.270 nan 0.000 0.438 37 S N -0.132 115.587 115.700 0.032 0.000 2.593 37 S HA 0.196 4.666 4.470 -0.000 0.000 0.269 37 S C 1.188 175.806 174.600 0.031 0.000 1.334 37 S CA -0.007 58.207 58.200 0.025 0.000 1.015 37 S CB 1.000 64.213 63.200 0.022 0.000 0.912 37 S HN 0.827 nan 8.310 nan 0.000 0.541 38 G N 1.821 110.634 108.800 0.021 0.000 2.491 38 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.218 38 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.218 38 G C -0.937 173.981 174.900 0.031 0.000 1.180 38 G CA 0.985 46.098 45.100 0.022 0.000 0.774 38 G HN 0.678 nan 8.290 nan 0.000 0.562 39 P HA -0.078 nan 4.420 nan 0.000 0.215 39 P C 2.060 179.379 177.300 0.031 0.000 1.157 39 P CA 1.934 65.048 63.100 0.023 0.000 0.874 39 P CB -0.405 31.305 31.700 0.016 0.000 0.790 40 T N -0.026 114.552 114.554 0.040 0.000 2.684 40 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 40 T C 1.821 176.578 174.700 0.095 0.000 1.036 40 T CA 1.840 63.972 62.100 0.053 0.000 1.148 40 T CB -1.158 67.747 68.868 0.062 0.000 0.863 40 T HN 0.057 nan 8.240 nan 0.000 0.436 41 V N 0.544 120.542 119.914 0.140 0.000 2.548 41 V HA -0.097 4.023 4.120 -0.000 0.000 0.249 41 V C 2.323 178.512 176.094 0.159 0.000 1.055 41 V CA 2.098 64.551 62.300 0.254 0.000 1.065 41 V CB -0.890 31.065 31.823 0.220 0.000 0.681 41 V HN 0.371 nan 8.190 nan 0.000 0.462 42 S N 0.069 115.818 115.700 0.082 0.000 2.359 42 S HA -0.326 4.144 4.470 -0.000 0.000 0.223 42 S C 1.934 176.550 174.600 0.027 0.000 1.039 42 S CA 2.380 60.609 58.200 0.048 0.000 1.042 42 S CB -0.489 62.728 63.200 0.028 0.000 0.915 42 S HN 0.866 nan 8.310 nan 0.000 0.439 43 Q N 0.337 120.145 119.800 0.014 0.000 2.050 43 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 43 Q C 1.990 177.962 176.000 -0.046 0.000 0.980 43 Q CA 1.883 57.678 55.803 -0.014 0.000 0.840 43 Q CB -0.398 28.331 28.738 -0.015 0.000 0.898 43 Q HN 0.466 nan 8.270 nan 0.000 0.424 44 T N 0.381 114.889 114.554 -0.077 0.000 2.746 44 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 44 T C 1.864 176.464 174.700 -0.168 0.000 1.039 44 T CA 1.367 63.338 62.100 -0.215 0.000 1.142 44 T CB -0.232 68.333 68.868 -0.505 0.000 0.866 44 T HN 0.123 nan 8.240 nan 0.000 0.444 45 V N 2.188 122.080 119.914 -0.036 0.000 2.295 45 V HA -0.195 3.924 4.120 -0.000 0.000 0.246 45 V C 2.852 178.938 176.094 -0.013 0.000 1.049 45 V CA 2.103 64.415 62.300 0.019 0.000 1.024 45 V CB -0.975 30.897 31.823 0.082 0.000 0.648 45 V HN 0.683 nan 8.190 nan 0.000 0.447 46 S N 0.361 116.052 115.700 -0.016 0.000 2.370 46 S HA -0.310 4.160 4.470 -0.000 0.000 0.226 46 S C 2.086 176.667 174.600 -0.032 0.000 1.033 46 S CA 1.823 60.011 58.200 -0.020 0.000 1.011 46 S CB -0.560 62.631 63.200 -0.015 0.000 0.852 46 S HN 0.529 nan 8.310 nan 0.000 0.457 47 R N 0.553 121.024 120.500 -0.049 0.000 2.083 47 R HA 0.052 4.392 4.340 -0.000 0.000 0.237 47 R C 2.590 178.855 176.300 -0.058 0.000 1.137 47 R CA 1.954 58.018 56.100 -0.059 0.000 0.951 47 R CB -0.387 29.862 30.300 -0.085 0.000 0.851 47 R HN 0.483 nan 8.270 nan 0.000 0.434 48 M N 0.077 119.635 119.600 -0.069 0.000 2.159 48 M HA -0.160 4.320 4.480 -0.000 0.000 0.263 48 M C 2.223 178.506 176.300 -0.028 0.000 1.063 48 M CA 1.298 56.567 55.300 -0.051 0.000 1.110 48 M CB -0.145 32.427 32.600 -0.046 0.000 1.374 48 M HN 0.169 nan 8.290 nan 0.000 0.411 49 E N 0.839 121.024 120.200 -0.024 0.000 2.077 49 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 49 E C 1.933 178.522 176.600 -0.018 0.000 0.989 49 E CA 1.455 57.844 56.400 -0.019 0.000 0.800 49 E CB -0.068 29.622 29.700 -0.018 0.000 0.746 49 E HN 0.450 nan 8.360 nan 0.000 0.452 50 R N 0.210 120.697 120.500 -0.021 0.000 2.120 50 R HA -0.113 4.227 4.340 -0.000 0.000 0.234 50 R C 1.203 177.492 176.300 -0.019 0.000 1.123 50 R CA 1.423 57.512 56.100 -0.020 0.000 0.975 50 R CB 0.014 30.301 30.300 -0.022 0.000 0.866 50 R HN 0.101 nan 8.270 nan 0.000 0.446 51 D N -0.875 119.512 120.400 -0.022 0.000 2.319 51 D HA 0.082 4.722 4.640 -0.000 0.000 0.230 51 D C 0.836 177.128 176.300 -0.013 0.000 1.094 51 D CA 0.681 54.669 54.000 -0.019 0.000 0.856 51 D CB 0.456 41.241 40.800 -0.026 0.000 0.915 51 D HN 0.391 nan 8.370 nan 0.000 0.517 52 G N 0.795 109.588 108.800 -0.011 0.000 2.179 52 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.257 52 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.257 52 G C 0.969 175.867 174.900 -0.002 0.000 1.010 52 G CA 0.534 45.630 45.100 -0.006 0.000 0.736 52 G HN 0.422 nan 8.290 nan 0.000 0.513 53 L N -1.524 119.697 121.223 -0.003 0.000 2.221 53 L HA 0.417 4.757 4.340 -0.000 0.000 0.202 53 L C 1.677 178.552 176.870 0.009 0.000 1.074 53 L CA 0.614 55.458 54.840 0.006 0.000 0.795 53 L CB -0.158 41.905 42.059 0.007 0.000 0.960 53 L HN 0.210 nan 8.230 nan 0.000 0.458 54 L N -0.187 121.037 121.223 0.001 0.000 2.304 54 L HA 0.515 4.855 4.340 -0.000 0.000 0.268 54 L C -0.397 176.460 176.870 -0.021 0.000 1.010 54 L CA -0.782 54.054 54.840 -0.006 0.000 0.813 54 L CB 1.706 43.766 42.059 0.001 0.000 1.315 54 L HN 0.134 nan 8.230 nan 0.000 0.445 55 R N 0.391 120.865 120.500 -0.043 0.000 2.631 55 R HA 0.446 4.786 4.340 -0.000 0.000 0.289 55 R C -1.541 174.703 176.300 -0.093 0.000 1.303 55 R CA -0.578 55.491 56.100 -0.052 0.000 0.989 55 R CB 1.325 31.600 30.300 -0.041 0.000 1.208 55 R HN 0.345 nan 8.270 nan 0.000 0.461 56 V N 3.406 123.276 119.914 -0.074 0.000 2.427 56 V HA 0.588 4.708 4.120 -0.000 0.000 0.268 56 V C 0.573 176.626 176.094 -0.068 0.000 1.046 56 V CA 0.024 62.271 62.300 -0.089 0.000 0.970 56 V CB 0.499 32.292 31.823 -0.050 0.000 1.001 56 V HN 0.940 nan 8.190 nan 0.000 0.476 57 A N 5.471 128.239 122.820 -0.087 0.000 2.260 57 A HA 0.647 4.967 4.320 -0.000 0.000 0.278 57 A C 1.644 179.233 177.584 0.008 0.000 1.269 57 A CA 0.281 52.304 52.037 -0.023 0.000 0.824 57 A CB -0.287 18.723 19.000 0.017 0.000 1.238 57 A HN 1.290 nan 8.150 nan 0.000 0.507 58 G N -0.897 107.918 108.800 0.026 0.000 2.421 58 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.216 58 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.216 58 G C 1.176 176.097 174.900 0.035 0.000 1.171 58 G CA 1.509 46.624 45.100 0.025 0.000 0.775 58 G HN 0.777 nan 8.290 nan 0.000 0.543 59 D N 0.058 120.495 120.400 0.062 0.000 2.126 59 D HA -0.179 4.461 4.640 -0.000 0.000 0.190 59 D C 1.835 178.174 176.300 0.066 0.000 1.001 59 D CA 1.334 55.378 54.000 0.074 0.000 0.841 59 D CB -0.113 40.764 40.800 0.128 0.000 0.949 59 D HN 0.367 nan 8.370 nan 0.000 0.446 60 R N -2.296 118.244 120.500 0.067 0.000 2.507 60 R HA -0.136 4.204 4.340 -0.000 0.000 0.474 60 R C 0.139 176.461 176.300 0.037 0.000 0.485 60 R CA 0.611 56.730 56.100 0.032 0.000 1.354 60 R CB -1.788 28.527 30.300 0.026 0.000 2.031 60 R HN 0.554 nan 8.270 nan 0.000 0.333 61 H N 2.321 121.388 119.070 -0.005 0.000 2.771 61 H HA 0.206 4.762 4.556 -0.000 0.000 0.364 61 H C -0.225 175.101 175.328 -0.004 0.000 1.133 61 H CA 0.402 56.445 56.048 -0.009 0.000 1.423 61 H CB 0.513 30.267 29.762 -0.015 0.000 1.425 61 H HN 0.145 nan 8.280 nan 0.000 0.606 62 L N 2.452 123.547 121.223 -0.214 0.000 2.312 62 L HA 0.344 4.684 4.340 -0.000 0.000 0.281 62 L C 0.484 177.174 176.870 -0.299 0.000 1.070 62 L CA -0.313 54.386 54.840 -0.236 0.000 0.805 62 L CB 0.995 43.017 42.059 -0.062 0.000 1.174 62 L HN 0.634 nan 8.230 nan 0.000 0.434 63 E N 2.897 122.948 120.200 -0.248 0.000 2.293 63 E HA 0.477 4.827 4.350 -0.000 0.000 0.270 63 E C -1.249 175.324 176.600 -0.046 0.000 0.879 63 E CA -0.830 55.490 56.400 -0.133 0.000 0.756 63 E CB 2.834 32.452 29.700 -0.137 0.000 1.208 63 E HN 0.431 nan 8.360 nan 0.000 0.428 64 L N 2.612 123.837 121.223 0.002 0.000 2.331 64 L HA 0.207 4.547 4.340 -0.000 0.000 0.278 64 L C 1.106 177.989 176.870 0.022 0.000 1.106 64 L CA -0.293 54.564 54.840 0.028 0.000 0.824 64 L CB 0.675 42.774 42.059 0.066 0.000 1.142 64 L HN 0.681 nan 8.230 nan 0.000 0.443 65 T N -1.229 113.335 114.554 0.018 0.000 2.689 65 T HA 0.101 4.451 4.350 -0.000 0.000 0.308 65 T C 0.962 175.678 174.700 0.026 0.000 1.021 65 T CA -0.501 61.608 62.100 0.016 0.000 0.973 65 T CB 0.752 69.626 68.868 0.009 0.000 1.113 65 T HN 0.627 nan 8.240 nan 0.000 0.522 66 E N -0.005 120.208 120.200 0.023 0.000 2.047 66 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 66 E C 2.262 178.879 176.600 0.028 0.000 0.987 66 E CA 1.052 57.468 56.400 0.027 0.000 0.799 66 E CB -0.131 29.582 29.700 0.022 0.000 0.752 66 E HN 0.685 nan 8.360 nan 0.000 0.449 67 K N 0.429 120.841 120.400 0.021 0.000 2.032 67 K HA -0.154 4.166 4.320 -0.000 0.000 0.209 67 K C 2.223 178.837 176.600 0.023 0.000 1.048 67 K CA 1.600 57.898 56.287 0.018 0.000 0.927 67 K CB -0.355 32.152 32.500 0.012 0.000 0.712 67 K HN 0.185 nan 8.250 nan 0.000 0.441 68 G N 0.781 109.597 108.800 0.027 0.000 2.418 68 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.217 68 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.217 68 G C 1.552 176.483 174.900 0.051 0.000 1.158 68 G CA 0.939 46.060 45.100 0.036 0.000 0.771 68 G HN 0.330 nan 8.290 nan 0.000 0.545 69 R N 0.477 121.014 120.500 0.061 0.000 2.073 69 R HA 0.057 4.397 4.340 -0.000 0.000 0.234 69 R C 2.875 179.212 176.300 0.060 0.000 1.134 69 R CA 1.528 57.683 56.100 0.091 0.000 0.952 69 R CB -0.409 29.948 30.300 0.096 0.000 0.850 69 R HN 0.267 nan 8.270 nan 0.000 0.433 70 A N 0.821 123.665 122.820 0.039 0.000 1.933 70 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 70 A C 2.159 179.744 177.584 0.002 0.000 1.175 70 A CA 1.289 53.339 52.037 0.020 0.000 0.628 70 A CB -0.517 18.495 19.000 0.020 0.000 0.814 70 A HN 0.357 nan 8.150 nan 0.000 0.444 71 L N -1.034 120.194 121.223 0.008 0.000 2.109 71 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 71 L C 3.047 179.907 176.870 -0.017 0.000 1.086 71 L CA 0.886 55.728 54.840 0.004 0.000 0.760 71 L CB -0.530 41.539 42.059 0.017 0.000 0.910 71 L HN 0.426 nan 8.230 nan 0.000 0.437 72 A N 0.325 123.132 122.820 -0.022 0.000 1.898 72 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 72 A C 2.224 179.648 177.584 -0.266 0.000 1.181 72 A CA 1.335 53.321 52.037 -0.085 0.000 0.620 72 A CB -0.552 18.449 19.000 0.002 0.000 0.819 72 A HN 0.323 nan 8.150 nan 0.000 0.442 73 I N -0.327 120.097 120.570 -0.243 0.000 2.252 73 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 73 I C 2.950 178.967 176.117 -0.166 0.000 1.102 73 I CA 0.965 62.092 61.300 -0.289 0.000 1.385 73 I CB -0.247 37.684 38.000 -0.115 0.000 1.064 73 I HN 0.360 nan 8.210 nan 0.000 0.414 74 A N 0.251 123.018 122.820 -0.088 0.000 1.933 74 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 74 A C 2.406 179.961 177.584 -0.048 0.000 1.175 74 A CA 1.672 53.681 52.037 -0.047 0.000 0.628 74 A CB -0.891 18.097 19.000 -0.019 0.000 0.814 74 A HN 0.248 nan 8.150 nan 0.000 0.444 75 V N -0.694 119.183 119.914 -0.061 0.000 2.358 75 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 75 V C 2.557 178.610 176.094 -0.069 0.000 1.047 75 V CA 2.301 64.570 62.300 -0.051 0.000 1.035 75 V CB -0.605 31.206 31.823 -0.020 0.000 0.658 75 V HN 0.673 nan 8.190 nan 0.000 0.452 76 M N 0.132 119.647 119.600 -0.141 0.000 2.175 76 M HA -0.097 4.383 4.480 -0.000 0.000 0.264 76 M C 2.152 178.445 176.300 -0.012 0.000 1.063 76 M CA 1.718 56.947 55.300 -0.118 0.000 1.119 76 M CB -0.709 31.695 32.600 -0.327 0.000 1.377 76 M HN 0.175 nan 8.290 nan 0.000 0.415 77 R N -0.028 120.449 120.500 -0.039 0.000 2.080 77 R HA -0.189 4.151 4.340 -0.000 0.000 0.236 77 R C 2.073 178.388 176.300 0.025 0.000 1.137 77 R CA 2.079 58.179 56.100 0.001 0.000 0.943 77 R CB -0.192 30.102 30.300 -0.010 0.000 0.846 77 R HN 0.370 nan 8.270 nan 0.000 0.431 78 K N -1.174 119.237 120.400 0.019 0.000 2.097 78 K HA -0.227 4.093 4.320 -0.000 0.000 0.206 78 K C 2.109 178.733 176.600 0.040 0.000 1.049 78 K CA 1.847 58.150 56.287 0.028 0.000 0.933 78 K CB -0.337 32.172 32.500 0.014 0.000 0.717 78 K HN 0.357 nan 8.250 nan 0.000 0.442 79 H N 0.856 119.896 119.070 -0.049 0.000 2.321 79 H HA -0.008 4.548 4.556 -0.000 0.000 0.300 79 H C 1.875 177.193 175.328 -0.016 0.000 1.087 79 H CA 1.717 57.731 56.048 -0.056 0.000 1.319 79 H CB 0.262 29.983 29.762 -0.069 0.000 1.379 79 H HN 0.023 nan 8.280 nan 0.000 0.501 80 R N -0.387 120.149 120.500 0.061 0.000 2.115 80 R HA 0.004 4.344 4.340 -0.000 0.000 0.226 80 R C 2.434 178.732 176.300 -0.004 0.000 1.100 80 R CA 1.089 57.215 56.100 0.043 0.000 0.980 80 R CB -0.025 30.350 30.300 0.124 0.000 0.875 80 R HN 0.339 nan 8.270 nan 0.000 0.445 81 L N -0.006 121.220 121.223 0.005 0.000 2.093 81 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 81 L C 2.585 179.451 176.870 -0.006 0.000 1.085 81 L CA 0.982 55.828 54.840 0.011 0.000 0.755 81 L CB -0.461 41.614 42.059 0.027 0.000 0.904 81 L HN 0.229 nan 8.230 nan 0.000 0.435 82 A N 0.044 122.843 122.820 -0.034 0.000 1.902 82 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 82 A C 2.141 179.615 177.584 -0.183 0.000 1.181 82 A CA 1.566 53.570 52.037 -0.055 0.000 0.623 82 A CB -0.373 18.600 19.000 -0.045 0.000 0.818 82 A HN 0.440 nan 8.150 nan 0.000 0.443 83 E N -0.697 119.367 120.200 -0.227 0.000 2.106 83 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 83 E C 2.282 178.829 176.600 -0.090 0.000 0.984 83 E CA 0.743 57.030 56.400 -0.187 0.000 0.806 83 E CB -0.134 29.491 29.700 -0.126 0.000 0.750 83 E HN 0.302 nan 8.360 nan 0.000 0.458 84 R N 0.627 121.100 120.500 -0.046 0.000 2.081 84 R HA -0.126 4.214 4.340 -0.000 0.000 0.235 84 R C 2.430 178.722 176.300 -0.014 0.000 1.131 84 R CA 0.726 56.818 56.100 -0.013 0.000 0.960 84 R CB -0.885 29.419 30.300 0.006 0.000 0.856 84 R HN 0.205 nan 8.270 nan 0.000 0.436 85 L N 0.943 122.159 121.223 -0.012 0.000 2.056 85 L HA -0.075 4.265 4.340 -0.000 0.000 0.207 85 L C 2.098 178.959 176.870 -0.015 0.000 1.078 85 L CA 1.510 56.359 54.840 0.014 0.000 0.749 85 L CB -0.482 41.621 42.059 0.072 0.000 0.901 85 L HN 0.065 nan 8.230 nan 0.000 0.433 86 L N -1.841 119.325 121.223 -0.095 0.000 2.141 86 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 86 L C 2.255 179.087 176.870 -0.063 0.000 1.094 86 L CA 0.695 55.452 54.840 -0.139 0.000 0.763 86 L CB -0.444 41.441 42.059 -0.290 0.000 0.908 86 L HN 0.133 nan 8.230 nan 0.000 0.437 87 V N -1.009 118.884 119.914 -0.035 0.000 2.436 87 V HA -0.127 3.993 4.120 -0.000 0.000 0.240 87 V C 1.894 177.985 176.094 -0.004 0.000 1.040 87 V CA 1.319 63.619 62.300 0.000 0.000 1.052 87 V CB -0.143 31.700 31.823 0.033 0.000 0.707 87 V HN 0.299 nan 8.190 nan 0.000 0.469 88 D N 0.033 120.431 120.400 -0.004 0.000 2.097 88 D HA -0.114 4.526 4.640 -0.000 0.000 0.197 88 D C 1.951 178.253 176.300 0.002 0.000 0.984 88 D CA 1.420 55.418 54.000 -0.003 0.000 0.826 88 D CB -0.041 40.760 40.800 0.001 0.000 0.973 88 D HN 0.306 nan 8.370 nan 0.000 0.460 89 V N 0.136 120.056 119.914 0.009 0.000 2.627 89 V HA 0.066 4.186 4.120 -0.000 0.000 0.239 89 V C 2.287 178.394 176.094 0.020 0.000 1.077 89 V CA 0.322 62.633 62.300 0.018 0.000 1.103 89 V CB 0.050 31.892 31.823 0.031 0.000 0.802 89 V HN 0.083 nan 8.190 nan 0.000 0.482 90 I N 0.999 121.582 120.570 0.023 0.000 2.546 90 I HA 0.088 4.258 4.170 -0.000 0.000 0.255 90 I C 1.769 177.894 176.117 0.013 0.000 1.163 90 I CA 1.181 62.498 61.300 0.027 0.000 1.457 90 I CB -0.520 37.501 38.000 0.035 0.000 1.092 90 I HN 0.561 nan 8.210 nan 0.000 0.434 91 G N 2.103 110.905 108.800 0.003 0.000 2.198 91 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.257 91 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.257 91 G C -0.038 174.865 174.900 0.006 0.000 1.042 91 G CA -0.109 44.993 45.100 0.003 0.000 0.791 91 G HN 0.242 nan 8.290 nan 0.000 0.502 92 L N 1.092 122.312 121.223 -0.005 0.000 2.380 92 L HA 0.587 4.927 4.340 -0.000 0.000 0.273 92 L C -1.479 175.406 176.870 0.025 0.000 1.138 92 L CA -1.827 53.009 54.840 -0.007 0.000 0.832 92 L CB 0.282 42.309 42.059 -0.053 0.000 1.124 92 L HN -0.025 nan 8.230 nan 0.000 0.454 93 P HA -0.126 nan 4.420 nan 0.000 0.263 93 P C -0.116 177.278 177.300 0.155 0.000 1.175 93 P CA 0.238 63.392 63.100 0.090 0.000 0.761 93 P CB 0.208 31.953 31.700 0.075 0.000 0.794 94 W N 4.253 125.535 121.300 -0.030 0.000 2.290 94 W HA -0.239 4.421 4.660 -0.000 0.000 0.311 94 W C 1.920 178.514 176.519 0.125 0.000 1.238 94 W CA 2.287 59.614 57.345 -0.030 0.000 1.255 94 W CB -0.365 29.046 29.460 -0.082 0.000 1.145 94 W HN 0.475 nan 8.180 nan 0.000 0.506 95 E N -0.259 120.084 120.200 0.238 0.000 2.482 95 E HA -0.133 4.217 4.350 -0.000 0.000 0.196 95 E C 1.052 177.690 176.600 0.064 0.000 1.047 95 E CA 1.292 57.769 56.400 0.128 0.000 0.869 95 E CB -0.545 29.236 29.700 0.136 0.000 0.836 95 E HN 0.465 nan 8.360 nan 0.000 0.520 96 E N 0.329 120.564 120.200 0.058 0.000 2.489 96 E HA 0.095 4.445 4.350 -0.000 0.000 0.204 96 E C 1.757 178.341 176.600 -0.026 0.000 1.006 96 E CA -0.071 56.339 56.400 0.017 0.000 0.936 96 E CB 0.767 30.475 29.700 0.013 0.000 1.002 96 E HN -0.002 nan 8.360 nan 0.000 0.488 97 V N 0.884 120.789 119.914 -0.014 0.000 2.427 97 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 97 V C 2.217 178.244 176.094 -0.111 0.000 1.051 97 V CA 2.150 64.400 62.300 -0.084 0.000 1.048 97 V CB -0.343 31.457 31.823 -0.039 0.000 0.666 97 V HN 0.353 nan 8.190 nan 0.000 0.456 98 H N 0.667 119.684 119.070 -0.089 0.000 2.321 98 H HA -0.121 4.435 4.556 -0.000 0.000 0.300 98 H C 2.129 177.434 175.328 -0.039 0.000 1.087 98 H CA 2.149 58.150 56.048 -0.079 0.000 1.319 98 H CB -0.252 29.410 29.762 -0.165 0.000 1.379 98 H HN 0.363 nan 8.280 nan 0.000 0.501 99 A N 0.196 122.935 122.820 -0.135 0.000 1.902 99 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 99 A C 2.344 179.829 177.584 -0.164 0.000 1.181 99 A CA 1.847 53.807 52.037 -0.127 0.000 0.623 99 A CB -0.628 18.360 19.000 -0.019 0.000 0.818 99 A HN 0.586 nan 8.150 nan 0.000 0.443 100 E N 0.131 120.202 120.200 -0.215 0.000 2.031 100 E HA -0.086 4.264 4.350 -0.000 0.000 0.193 100 E C 2.051 178.381 176.600 -0.450 0.000 0.994 100 E CA 1.647 57.850 56.400 -0.327 0.000 0.800 100 E CB -0.439 28.967 29.700 -0.490 0.000 0.752 100 E HN 0.473 nan 8.360 nan 0.000 0.447 101 A N -0.051 122.468 122.820 -0.502 0.000 1.972 101 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 101 A C 2.526 180.021 177.584 -0.148 0.000 1.169 101 A CA 1.418 53.185 52.037 -0.449 0.000 0.635 101 A CB -1.191 17.381 19.000 -0.712 0.000 0.810 101 A HN 0.555 nan 8.150 nan 0.000 0.446 102 C N -0.597 118.624 119.300 -0.131 0.000 2.419 102 C HA -0.029 4.431 4.460 -0.000 0.000 0.281 102 C C 2.878 177.910 174.990 0.069 0.000 1.336 102 C CA 1.109 60.110 59.018 -0.028 0.000 1.770 102 C CB -1.309 26.345 27.740 -0.143 0.000 1.929 102 C HN 0.626 nan 8.230 nan 0.000 0.509 103 R N -1.132 119.439 120.500 0.119 0.000 2.080 103 R HA -0.032 4.308 4.340 -0.000 0.000 0.222 103 R C 2.003 178.495 176.300 0.319 0.000 1.107 103 R CA 1.460 57.722 56.100 0.270 0.000 0.980 103 R CB -0.448 30.018 30.300 0.276 0.000 0.879 103 R HN 0.514 nan 8.270 nan 0.000 0.439 104 W N 2.408 123.683 121.300 -0.041 0.000 2.465 104 W HA -0.089 4.571 4.660 -0.000 0.000 0.268 104 W C 1.918 178.373 176.519 -0.106 0.000 1.242 104 W CA 0.781 58.093 57.345 -0.055 0.000 1.248 104 W CB -0.567 28.854 29.460 -0.065 0.000 1.118 104 W HN 0.309 nan 8.180 nan 0.000 0.587 105 E N -0.729 119.475 120.200 0.007 0.000 2.265 105 E HA -0.225 4.125 4.350 -0.000 0.000 0.196 105 E C 1.269 177.723 176.600 -0.243 0.000 0.996 105 E CA 1.514 57.822 56.400 -0.154 0.000 0.832 105 E CB -0.750 28.802 29.700 -0.246 0.000 0.756 105 E HN 0.340 nan 8.360 nan 0.000 0.491 106 H N 0.417 119.543 119.070 0.093 0.000 2.563 106 H HA 0.093 4.649 4.556 -0.000 0.000 0.264 106 H C 1.884 177.229 175.328 0.029 0.000 0.957 106 H CA 1.193 57.273 56.048 0.053 0.000 1.173 106 H CB 1.023 30.814 29.762 0.050 0.000 1.420 106 H HN 0.311 nan 8.280 nan 0.000 0.551 107 V N -3.105 116.864 119.914 0.091 0.000 3.477 107 V HA 0.277 4.397 4.120 -0.000 0.000 0.297 107 V C 0.758 176.841 176.094 -0.019 0.000 1.433 107 V CA -0.183 62.131 62.300 0.022 0.000 1.052 107 V CB 0.093 31.900 31.823 -0.026 0.000 0.895 107 V HN -0.042 nan 8.190 nan 0.000 0.438 108 M N 3.175 122.774 119.600 -0.002 0.000 2.185 108 M HA 0.416 4.896 4.480 -0.000 0.000 0.357 108 M C 0.655 176.954 176.300 -0.001 0.000 1.260 108 M CA 0.294 55.590 55.300 -0.007 0.000 1.124 108 M CB 1.428 34.047 32.600 0.031 0.000 1.600 108 M HN 0.557 nan 8.290 nan 0.000 0.467 109 S N 1.844 117.538 115.700 -0.010 0.000 2.669 109 S HA 0.253 4.723 4.470 -0.000 0.000 0.270 109 S C 0.680 175.280 174.600 0.002 0.000 1.225 109 S CA -0.828 57.369 58.200 -0.004 0.000 0.991 109 S CB 1.198 64.391 63.200 -0.011 0.000 0.987 109 S HN 0.754 nan 8.310 nan 0.000 0.552 110 E N 0.374 120.575 120.200 0.003 0.000 2.150 110 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 110 E C 0.958 177.561 176.600 0.004 0.000 0.985 110 E CA 1.083 57.486 56.400 0.005 0.000 0.814 110 E CB -0.144 29.558 29.700 0.005 0.000 0.752 110 E HN 0.623 nan 8.360 nan 0.000 0.466 111 D N 0.355 120.756 120.400 0.001 0.000 2.097 111 D HA -0.133 4.507 4.640 -0.000 0.000 0.195 111 D C 2.069 178.370 176.300 0.002 0.000 0.989 111 D CA 0.796 54.796 54.000 0.000 0.000 0.827 111 D CB -0.215 40.583 40.800 -0.004 0.000 0.966 111 D HN 0.021 nan 8.370 nan 0.000 0.456 112 V N 1.349 121.262 119.914 -0.000 0.000 2.343 112 V HA -0.218 3.902 4.120 -0.000 0.000 0.247 112 V C 2.298 178.401 176.094 0.015 0.000 1.051 112 V CA 1.587 63.889 62.300 0.004 0.000 1.036 112 V CB -0.421 31.400 31.823 -0.003 0.000 0.654 112 V HN 0.210 nan 8.190 nan 0.000 0.451 113 E N -0.034 120.175 120.200 0.016 0.000 2.058 113 E HA -0.262 4.088 4.350 -0.000 0.000 0.194 113 E C 2.452 179.063 176.600 0.017 0.000 0.997 113 E CA 1.446 57.858 56.400 0.020 0.000 0.801 113 E CB -0.242 29.469 29.700 0.017 0.000 0.746 113 E HN 0.535 nan 8.360 nan 0.000 0.450 114 R N 0.377 120.885 120.500 0.013 0.000 2.120 114 R HA -0.060 4.280 4.340 -0.000 0.000 0.234 114 R C 2.390 178.698 176.300 0.012 0.000 1.123 114 R CA 0.743 56.850 56.100 0.012 0.000 0.975 114 R CB -0.064 30.241 30.300 0.009 0.000 0.866 114 R HN 0.018 nan 8.270 nan 0.000 0.446 115 R N 0.864 121.371 120.500 0.012 0.000 2.073 115 R HA -0.075 4.265 4.340 -0.000 0.000 0.234 115 R C 2.295 178.606 176.300 0.017 0.000 1.134 115 R CA 1.222 57.330 56.100 0.012 0.000 0.952 115 R CB -0.796 29.511 30.300 0.011 0.000 0.850 115 R HN 0.287 nan 8.270 nan 0.000 0.433 116 L N 0.340 121.576 121.223 0.022 0.000 2.083 116 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 116 L C 2.456 179.339 176.870 0.022 0.000 1.083 116 L CA 0.862 55.718 54.840 0.027 0.000 0.752 116 L CB -0.563 41.518 42.059 0.036 0.000 0.899 116 L HN -0.059 nan 8.230 nan 0.000 0.433 117 V N 0.099 120.025 119.914 0.020 0.000 2.392 117 V HA -0.296 3.824 4.120 -0.000 0.000 0.249 117 V C 2.464 178.567 176.094 0.015 0.000 1.059 117 V CA 1.821 64.132 62.300 0.018 0.000 1.051 117 V CB -0.501 31.332 31.823 0.017 0.000 0.658 117 V HN 0.463 nan 8.190 nan 0.000 0.455 118 K N -0.473 119.936 120.400 0.014 0.000 2.007 118 K HA -0.073 4.247 4.320 -0.000 0.000 0.206 118 K C 2.098 178.706 176.600 0.012 0.000 1.047 118 K CA 1.234 57.529 56.287 0.012 0.000 0.937 118 K CB -0.503 32.003 32.500 0.010 0.000 0.718 118 K HN 0.264 nan 8.250 nan 0.000 0.438 119 V N 2.067 121.989 119.914 0.014 0.000 2.332 119 V HA -0.200 3.920 4.120 -0.000 0.000 0.248 119 V C 1.887 177.989 176.094 0.014 0.000 1.055 119 V CA 1.583 63.892 62.300 0.014 0.000 1.038 119 V CB -0.378 31.456 31.823 0.018 0.000 0.651 119 V HN 0.283 nan 8.190 nan 0.000 0.450 120 L N 0.150 121.383 121.223 0.016 0.000 2.645 120 L HA 0.207 4.547 4.340 -0.000 0.000 0.234 120 L C 0.436 177.313 176.870 0.012 0.000 1.165 120 L CA 0.161 55.010 54.840 0.015 0.000 0.944 120 L CB -1.230 40.839 42.059 0.017 0.000 1.149 120 L HN 0.519 nan 8.230 nan 0.000 0.446 121 N N 1.267 119.974 118.700 0.011 0.000 2.696 121 N HA -0.245 4.495 4.740 -0.000 0.000 0.256 121 N C -0.562 174.955 175.510 0.011 0.000 1.031 121 N CA 0.423 53.479 53.050 0.010 0.000 0.730 121 N CB -1.382 37.109 38.487 0.007 0.000 0.894 121 N HN 0.490 nan 8.380 nan 0.000 0.544 122 N N -2.945 115.763 118.700 0.013 0.000 2.671 122 N HA -0.133 4.607 4.740 -0.000 0.000 0.261 122 N C -2.643 172.877 175.510 0.018 0.000 1.053 122 N CA 0.716 53.775 53.050 0.015 0.000 0.732 122 N CB -0.339 38.156 38.487 0.013 0.000 0.887 122 N HN 0.465 nan 8.380 nan 0.000 0.546 123 P HA 0.033 nan 4.420 nan 0.000 0.268 123 P C 0.724 178.041 177.300 0.029 0.000 1.205 123 P CA 0.101 63.215 63.100 0.024 0.000 0.771 123 P CB 1.196 32.910 31.700 0.025 0.000 0.858 124 T N -1.854 112.719 114.554 0.032 0.000 2.955 124 T HA 0.150 4.500 4.350 -0.000 0.000 0.251 124 T C 0.623 175.352 174.700 0.049 0.000 1.002 124 T CA 0.498 62.621 62.100 0.037 0.000 0.970 124 T CB -0.256 68.632 68.868 0.033 0.000 1.091 124 T HN 0.598 nan 8.240 nan 0.000 0.495 125 T N 0.470 115.056 114.554 0.052 0.000 2.896 125 T HA 0.673 5.023 4.350 -0.000 0.000 0.297 125 T C -0.091 174.654 174.700 0.075 0.000 1.108 125 T CA -0.213 61.929 62.100 0.070 0.000 1.004 125 T CB 1.821 70.733 68.868 0.073 0.000 1.159 125 T HN 0.390 nan 8.240 nan 0.000 0.499 126 S N 1.063 116.826 115.700 0.104 0.000 2.624 126 S HA 0.395 4.865 4.470 -0.000 0.000 0.263 126 S C -1.651 173.018 174.600 0.114 0.000 1.287 126 S CA -0.929 57.341 58.200 0.117 0.000 0.990 126 S CB 0.252 63.563 63.200 0.184 0.000 0.950 126 S HN 0.538 nan 8.310 nan 0.000 0.561 127 P HA -0.093 nan 4.420 nan 0.000 0.214 127 P C 0.835 178.179 177.300 0.075 0.000 1.163 127 P CA 1.475 64.602 63.100 0.046 0.000 0.889 127 P CB -0.196 31.461 31.700 -0.073 0.000 0.790 128 F N -1.663 118.408 119.950 0.201 0.000 2.773 128 F HA 0.127 4.654 4.527 0.000 0.000 0.299 128 F C 1.838 177.730 175.800 0.154 0.000 1.204 128 F CA 1.061 59.165 58.000 0.174 0.000 1.454 128 F CB -0.965 37.999 39.000 -0.060 0.000 1.117 128 F HN 0.058 nan 8.300 nan 0.000 0.590 129 G N 0.023 108.968 108.800 0.241 0.000 2.175 129 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.244 129 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.244 129 G C 0.028 175.012 174.900 0.141 0.000 0.982 129 G CA -0.142 45.057 45.100 0.166 0.000 0.641 129 G HN 0.459 nan 8.290 nan 0.000 0.527 130 N N 2.635 121.432 118.700 0.162 0.000 2.529 130 N HA 0.514 5.254 4.740 -0.000 0.000 0.278 130 N C -2.322 173.259 175.510 0.119 0.000 1.146 130 N CA -1.076 52.054 53.050 0.134 0.000 0.980 130 N CB 1.264 39.841 38.487 0.150 0.000 1.124 130 N HN 0.162 nan 8.380 nan 0.000 0.458 131 P HA 0.060 nan 4.420 nan 0.000 0.271 131 P C -0.532 176.828 177.300 0.100 0.000 1.218 131 P CA 0.184 63.339 63.100 0.091 0.000 0.780 131 P CB 0.708 32.458 31.700 0.084 0.000 0.901 132 I N 4.929 125.547 120.570 0.080 0.000 2.308 132 I HA 0.178 4.348 4.170 -0.000 0.000 0.293 132 I C -1.419 174.735 176.117 0.060 0.000 1.078 132 I CA -2.068 59.273 61.300 0.069 0.000 1.292 132 I CB 0.731 38.764 38.000 0.055 0.000 1.423 132 I HN 0.221 nan 8.210 nan 0.000 0.493 133 P HA 0.140 nan 4.420 nan 0.000 0.275 133 P C 0.683 177.999 177.300 0.026 0.000 1.266 133 P CA -0.039 63.095 63.100 0.057 0.000 0.793 133 P CB 0.662 32.404 31.700 0.070 0.000 1.074 134 G N -0.304 108.513 108.800 0.028 0.000 2.233 134 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.270 134 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.270 134 G C 0.796 175.706 174.900 0.017 0.000 1.011 134 G CA 0.597 45.707 45.100 0.017 0.000 0.762 134 G HN 0.460 nan 8.290 nan 0.000 0.511 135 L N -0.810 120.427 121.223 0.023 0.000 2.109 135 L HA -0.010 4.330 4.340 -0.000 0.000 0.207 135 L C 2.625 179.506 176.870 0.019 0.000 1.086 135 L CA 1.412 56.264 54.840 0.021 0.000 0.760 135 L CB -0.325 41.749 42.059 0.024 0.000 0.910 135 L HN 0.254 nan 8.230 nan 0.000 0.437 136 D N 0.390 120.802 120.400 0.021 0.000 2.104 136 D HA -0.207 4.433 4.640 -0.000 0.000 0.194 136 D C 1.996 178.306 176.300 0.016 0.000 0.994 136 D CA 1.442 55.453 54.000 0.019 0.000 0.830 136 D CB 0.139 40.952 40.800 0.021 0.000 0.959 136 D HN 0.393 nan 8.370 nan 0.000 0.452 137 E N 0.413 120.622 120.200 0.016 0.000 2.204 137 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 137 E C 2.386 178.992 176.600 0.011 0.000 0.989 137 E CA 0.228 56.636 56.400 0.013 0.000 0.824 137 E CB -0.618 29.089 29.700 0.013 0.000 0.756 137 E HN 0.306 nan 8.360 nan 0.000 0.477 138 L N 0.457 121.687 121.223 0.011 0.000 2.217 138 L HA 0.099 4.439 4.340 -0.000 0.000 0.211 138 L C 1.539 178.415 176.870 0.010 0.000 1.107 138 L CA 2.077 56.923 54.840 0.010 0.000 0.783 138 L CB -0.073 41.993 42.059 0.011 0.000 0.919 138 L HN 0.357 nan 8.230 nan 0.000 0.442 139 G N -2.370 106.437 108.800 0.011 0.000 2.296 139 G HA2 -0.170 3.789 3.960 -0.000 0.000 0.188 139 G HA3 -0.170 3.789 3.960 -0.000 0.000 0.188 139 G C 0.266 175.173 174.900 0.011 0.000 1.000 139 G CA 0.002 45.108 45.100 0.010 0.000 0.672 139 G HN 0.218 nan 8.290 nan 0.000 0.483 152 V N 5.215 125.128 119.914 -0.002 0.000 2.962 152 V HA 0.707 4.827 4.120 -0.000 0.000 0.313 152 V C -0.324 175.757 176.094 -0.021 0.000 1.099 152 V CA -0.655 61.638 62.300 -0.012 0.000 0.971 152 V CB 2.376 34.190 31.823 -0.014 0.000 1.028 152 V HN 0.812 nan 8.190 nan 0.000 0.430 153 R N 3.789 124.264 120.500 -0.042 0.000 2.577 153 R HA 0.402 4.742 4.340 -0.000 0.000 0.269 153 R C 1.034 177.283 176.300 -0.085 0.000 1.084 153 R CA -0.571 55.487 56.100 -0.069 0.000 1.163 153 R CB 0.664 30.894 30.300 -0.117 0.000 1.100 153 R HN 0.722 nan 8.270 nan 0.000 0.547 154 L N 0.861 122.030 121.223 -0.090 0.000 2.131 154 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 154 L C 2.314 179.123 176.870 -0.102 0.000 1.092 154 L CA 1.783 56.578 54.840 -0.075 0.000 0.759 154 L CB -0.571 41.456 42.059 -0.054 0.000 0.903 154 L HN 0.864 nan 8.230 nan 0.000 0.435 155 T N -3.877 110.557 114.554 -0.200 0.000 3.035 155 T HA -0.133 4.217 4.350 -0.000 0.000 0.268 155 T C 1.336 175.963 174.700 -0.121 0.000 1.109 155 T CA 0.741 62.719 62.100 -0.203 0.000 1.119 155 T CB -0.192 68.350 68.868 -0.542 0.000 0.900 155 T HN 0.420 nan 8.240 nan 0.000 0.503 156 E N 0.260 120.391 120.200 -0.115 0.000 2.489 156 E HA 0.211 4.561 4.350 -0.000 0.000 0.193 156 E C -0.253 176.326 176.600 -0.035 0.000 1.057 156 E CA -0.403 55.960 56.400 -0.062 0.000 0.866 156 E CB 0.068 29.734 29.700 -0.056 0.000 0.916 156 E HN 0.303 nan 8.360 nan 0.000 0.500 157 L N 2.120 123.324 121.223 -0.033 0.000 2.453 157 L HA 0.190 4.530 4.340 -0.000 0.000 0.261 157 L C -1.707 175.156 176.870 -0.011 0.000 1.179 157 L CA -2.099 52.731 54.840 -0.018 0.000 0.813 157 L CB -0.325 41.725 42.059 -0.015 0.000 1.110 157 L HN -0.050 nan 8.230 nan 0.000 0.466 158 P HA 0.327 nan 4.420 nan 0.000 0.274 158 P C -1.305 175.994 177.300 -0.002 0.000 1.246 158 P CA -0.534 62.563 63.100 -0.004 0.000 0.795 158 P CB 0.827 32.525 31.700 -0.003 0.000 1.006 159 A N -0.040 122.780 122.820 -0.001 0.000 2.269 159 A HA 0.735 5.055 4.320 -0.000 0.000 0.327 159 A C 0.994 178.578 177.584 0.001 0.000 1.112 159 A CA 0.155 52.193 52.037 0.001 0.000 0.865 159 A CB 0.442 19.443 19.000 0.001 0.000 1.227 159 A HN 0.822 nan 8.150 nan 0.000 0.498 160 G N -0.173 108.628 108.800 0.002 0.000 5.219 160 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.267 160 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.267 160 G C 0.693 175.594 174.900 0.002 0.000 1.495 160 G CA 0.775 45.876 45.100 0.001 0.000 0.988 160 G HN 2.226 nan 8.290 nan 0.000 0.707 161 S N 3.100 118.801 115.700 0.001 0.000 2.523 161 S HA 0.619 5.089 4.470 -0.000 0.000 0.275 161 S C -2.226 172.376 174.600 0.002 0.000 1.281 161 S CA -0.699 57.502 58.200 0.002 0.000 1.050 161 S CB 1.570 64.771 63.200 0.001 0.000 0.937 161 S HN 0.555 nan 8.310 nan 0.000 0.492 162 P HA 0.201 nan 4.420 nan 0.000 0.265 162 P C -1.026 176.276 177.300 0.003 0.000 1.187 162 P CA -0.337 62.766 63.100 0.004 0.000 0.766 162 P CB 0.321 32.024 31.700 0.005 0.000 0.820 163 V N 1.395 121.311 119.914 0.003 0.000 2.531 163 V HA 0.613 4.733 4.120 -0.000 0.000 0.301 163 V C 0.140 176.236 176.094 0.003 0.000 1.034 163 V CA -1.204 61.098 62.300 0.002 0.000 0.865 163 V CB 1.536 33.359 31.823 0.001 0.000 0.995 163 V HN 0.646 nan 8.190 nan 0.000 0.424 164 A N 4.740 127.562 122.820 0.003 0.000 2.354 164 A HA 0.775 5.095 4.320 -0.000 0.000 0.281 164 A C -0.091 177.495 177.584 0.004 0.000 1.174 164 A CA -0.234 51.806 52.037 0.004 0.000 0.828 164 A CB 0.409 19.411 19.000 0.003 0.000 1.099 164 A HN 1.590 nan 8.150 nan 0.000 0.516 165 V N 0.825 120.742 119.914 0.006 0.000 3.078 165 V HA 0.831 4.951 4.120 -0.000 0.000 0.311 165 V C -0.163 175.936 176.094 0.009 0.000 1.138 165 V CA -0.796 61.508 62.300 0.007 0.000 1.007 165 V CB 1.363 33.190 31.823 0.007 0.000 1.045 165 V HN 1.213 nan 8.190 nan 0.000 0.432 166 V N 0.235 120.155 119.914 0.010 0.000 2.370 166 V HA 0.737 4.857 4.120 -0.000 0.000 0.279 166 V C 0.192 176.298 176.094 0.021 0.000 1.029 166 V CA -0.667 61.641 62.300 0.013 0.000 0.870 166 V CB 0.863 32.693 31.823 0.011 0.000 0.984 166 V HN 0.802 nan 8.190 nan 0.000 0.451 167 V N 6.561 126.492 119.914 0.028 0.000 2.637 167 V HA 0.353 4.473 4.120 -0.000 0.000 0.296 167 V C 1.180 177.304 176.094 0.050 0.000 1.046 167 V CA -0.107 62.219 62.300 0.043 0.000 1.066 167 V CB 0.741 32.600 31.823 0.060 0.000 0.968 167 V HN 0.960 nan 8.190 nan 0.000 0.483 168 R N 1.986 122.520 120.500 0.056 0.000 2.243 168 R HA 0.312 4.652 4.340 -0.000 0.000 0.193 168 R C 0.128 176.481 176.300 0.088 0.000 0.933 168 R CA 0.414 56.550 56.100 0.061 0.000 1.105 168 R CB 0.464 30.792 30.300 0.046 0.000 1.169 168 R HN 0.768 nan 8.270 nan 0.000 0.599 169 Q N 0.513 120.369 119.800 0.093 0.000 2.340 169 Q HA 0.470 4.810 4.340 -0.000 0.000 0.276 169 Q C -1.486 174.583 176.000 0.115 0.000 1.048 169 Q CA -0.818 55.056 55.803 0.117 0.000 0.832 169 Q CB 2.770 31.560 28.738 0.088 0.000 1.373 169 Q HN -0.146 nan 8.270 nan 0.000 0.409 170 L N 1.854 123.164 121.223 0.144 0.000 2.345 170 L HA 0.335 4.675 4.340 -0.000 0.000 0.274 170 L C 0.423 177.274 176.870 -0.032 0.000 0.999 170 L CA -0.287 54.589 54.840 0.061 0.000 0.849 170 L CB 1.414 43.520 42.059 0.080 0.000 1.220 170 L HN 0.733 nan 8.230 nan 0.000 0.422 171 T N -1.955 112.573 114.554 -0.043 0.000 2.726 171 T HA 0.165 4.515 4.350 -0.000 0.000 0.294 171 T C 1.152 175.751 174.700 -0.169 0.000 1.013 171 T CA -0.536 61.532 62.100 -0.053 0.000 0.996 171 T CB 0.858 69.722 68.868 -0.006 0.000 1.016 171 T HN 0.509 nan 8.240 nan 0.000 0.529 172 E N -0.184 119.934 120.200 -0.137 0.000 2.118 172 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 172 E C 1.835 178.251 176.600 -0.307 0.000 0.992 172 E CA 1.564 57.804 56.400 -0.266 0.000 0.804 172 E CB -0.814 28.816 29.700 -0.116 0.000 0.741 172 E HN 0.879 nan 8.360 nan 0.000 0.458 173 H N 0.355 119.283 119.070 -0.237 0.000 2.319 173 H HA -0.093 4.463 4.556 -0.000 0.000 0.299 173 H C 2.147 177.328 175.328 -0.244 0.000 1.092 173 H CA 1.668 57.592 56.048 -0.206 0.000 1.302 173 H CB 0.125 29.807 29.762 -0.133 0.000 1.373 173 H HN 0.049 nan 8.280 nan 0.000 0.497 174 V N 1.106 120.832 119.914 -0.314 0.000 2.626 174 V HA -0.207 3.913 4.120 -0.000 0.000 0.252 174 V C 2.026 177.855 176.094 -0.442 0.000 1.067 174 V CA 1.705 63.783 62.300 -0.369 0.000 1.081 174 V CB -0.335 31.353 31.823 -0.224 0.000 0.686 174 V HN 0.490 nan 8.190 nan 0.000 0.468 175 Q N -0.009 119.423 119.800 -0.613 0.000 2.226 175 Q HA -0.115 4.225 4.340 -0.000 0.000 0.204 175 Q C 2.163 177.802 176.000 -0.601 0.000 0.975 175 Q CA 1.445 56.761 55.803 -0.810 0.000 0.866 175 Q CB -0.533 27.438 28.738 -1.279 0.000 0.915 175 Q HN 0.744 nan 8.270 nan 0.000 0.440 176 G N 0.676 109.166 108.800 -0.517 0.000 2.498 176 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.219 176 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.219 176 G C 0.306 175.094 174.900 -0.187 0.000 1.119 176 G CA 0.379 45.331 45.100 -0.247 0.000 0.766 176 G HN 0.168 nan 8.290 nan 0.000 0.552 177 D N 0.233 120.491 120.400 -0.237 0.000 2.485 177 D HA 0.281 4.921 4.640 -0.000 0.000 0.221 177 D C 1.635 177.861 176.300 -0.123 0.000 1.112 177 D CA -0.529 53.375 54.000 -0.160 0.000 0.911 177 D CB 0.263 40.956 40.800 -0.177 0.000 1.019 177 D HN 0.159 nan 8.370 nan 0.000 0.516 178 I N 1.970 122.493 120.570 -0.078 0.000 2.127 178 I HA -0.306 3.864 4.170 -0.000 0.000 0.241 178 I C 1.405 177.512 176.117 -0.017 0.000 1.075 178 I CA 1.207 62.482 61.300 -0.042 0.000 1.334 178 I CB -0.085 37.907 38.000 -0.013 0.000 1.040 178 I HN 0.294 nan 8.210 nan 0.000 0.405 179 D N 1.018 121.409 120.400 -0.014 0.000 2.104 179 D HA -0.232 4.408 4.640 -0.000 0.000 0.194 179 D C 1.992 178.292 176.300 0.001 0.000 0.994 179 D CA 1.144 55.144 54.000 -0.000 0.000 0.830 179 D CB -0.240 40.557 40.800 -0.005 0.000 0.959 179 D HN 0.185 nan 8.370 nan 0.000 0.452 180 L N 0.207 121.417 121.223 -0.022 0.000 2.056 180 L HA -0.049 4.291 4.340 -0.000 0.000 0.207 180 L C 1.884 178.756 176.870 0.005 0.000 1.078 180 L CA 1.258 56.087 54.840 -0.018 0.000 0.749 180 L CB -0.488 41.541 42.059 -0.049 0.000 0.901 180 L HN -0.000 nan 8.230 nan 0.000 0.433 181 I N -0.522 120.041 120.570 -0.012 0.000 2.208 181 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 181 I C 2.296 178.496 176.117 0.139 0.000 1.097 181 I CA 1.953 63.275 61.300 0.036 0.000 1.363 181 I CB -0.605 37.361 38.000 -0.058 0.000 1.051 181 I HN 0.326 nan 8.210 nan 0.000 0.413 182 T N 0.201 114.817 114.554 0.104 0.000 2.708 182 T HA -0.170 4.180 4.350 -0.000 0.000 0.266 182 T C 2.060 176.816 174.700 0.094 0.000 1.037 182 T CA 1.366 63.536 62.100 0.117 0.000 1.146 182 T CB -0.222 68.692 68.868 0.076 0.000 0.865 182 T HN 0.323 nan 8.240 nan 0.000 0.435 183 R N 0.574 121.113 120.500 0.064 0.000 2.096 183 R HA 0.039 4.379 4.340 -0.000 0.000 0.235 183 R C 2.504 178.841 176.300 0.061 0.000 1.127 183 R CA 0.998 57.128 56.100 0.049 0.000 0.968 183 R CB -0.654 29.666 30.300 0.033 0.000 0.861 183 R HN 0.361 nan 8.270 nan 0.000 0.440 184 L N 1.014 122.286 121.223 0.082 0.000 2.042 184 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 184 L C 2.712 179.654 176.870 0.120 0.000 1.076 184 L CA 1.528 56.429 54.840 0.101 0.000 0.749 184 L CB -0.488 41.646 42.059 0.125 0.000 0.893 184 L HN 0.186 nan 8.230 nan 0.000 0.432 185 K N 0.218 120.719 120.400 0.168 0.000 2.002 185 K HA -0.223 4.097 4.320 -0.000 0.000 0.209 185 K C 1.699 178.321 176.600 0.037 0.000 1.048 185 K CA 2.015 58.378 56.287 0.125 0.000 0.930 185 K CB -0.092 32.526 32.500 0.197 0.000 0.714 185 K HN 0.184 nan 8.250 nan 0.000 0.438 186 D N 0.357 120.782 120.400 0.042 0.000 2.149 186 D HA -0.139 4.501 4.640 -0.000 0.000 0.198 186 D C 1.316 177.612 176.300 -0.006 0.000 0.990 186 D CA 1.408 55.414 54.000 0.009 0.000 0.839 186 D CB -0.101 40.707 40.800 0.013 0.000 0.948 186 D HN 0.401 nan 8.370 nan 0.000 0.460 187 A N -0.547 122.279 122.820 0.009 0.000 2.302 187 A HA 0.466 4.786 4.320 -0.000 0.000 0.219 187 A C 1.591 179.176 177.584 0.001 0.000 1.243 187 A CA 0.735 52.774 52.037 0.003 0.000 0.856 187 A CB -0.385 18.625 19.000 0.017 0.000 0.893 187 A HN 0.211 nan 8.150 nan 0.000 0.491 188 G N -1.250 107.545 108.800 -0.008 0.000 2.160 188 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.251 188 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.251 188 G C 0.127 175.025 174.900 -0.003 0.000 1.008 188 G CA 0.209 45.296 45.100 -0.021 0.000 0.724 188 G HN 0.874 nan 8.290 nan 0.000 0.514 189 V N 1.348 121.281 119.914 0.032 0.000 2.267 189 V HA 0.526 4.646 4.120 -0.000 0.000 0.254 189 V C 0.856 177.014 176.094 0.106 0.000 1.144 189 V CA 0.034 62.373 62.300 0.064 0.000 0.992 189 V CB 0.483 32.355 31.823 0.081 0.000 1.199 189 V HN 1.052 nan 8.190 nan 0.000 0.493 190 V N 2.823 122.766 119.914 0.048 0.000 3.141 190 V HA 0.770 4.890 4.120 -0.000 0.000 0.312 190 V C -2.875 173.255 176.094 0.060 0.000 1.157 190 V CA -3.217 59.105 62.300 0.036 0.000 1.041 190 V CB 2.127 33.815 31.823 -0.226 0.000 1.071 190 V HN 0.437 nan 8.190 nan 0.000 0.441 191 P HA 0.186 nan 4.420 nan 0.000 0.263 191 P C 0.027 177.342 177.300 0.024 0.000 1.175 191 P CA 0.844 63.996 63.100 0.088 0.000 0.761 191 P CB -0.027 31.739 31.700 0.111 0.000 0.794 192 N N -1.463 117.255 118.700 0.030 0.000 2.815 192 N HA -0.213 4.527 4.740 -0.000 0.000 0.247 192 N C 0.097 175.606 175.510 -0.001 0.000 1.030 192 N CA 1.479 54.535 53.050 0.011 0.000 0.881 192 N CB -1.728 36.760 38.487 0.001 0.000 1.134 192 N HN 0.558 nan 8.380 nan 0.000 0.582 193 A N 0.306 123.125 122.820 -0.002 0.000 2.302 193 A HA 0.769 5.089 4.320 -0.000 0.000 0.285 193 A C 0.915 178.500 177.584 0.001 0.000 1.105 193 A CA 0.328 52.359 52.037 -0.010 0.000 0.816 193 A CB 0.578 19.566 19.000 -0.020 0.000 1.067 193 A HN 0.509 nan 8.150 nan 0.000 0.489 194 R N 0.426 120.924 120.500 -0.002 0.000 2.254 194 R HA 0.630 4.969 4.340 -0.000 0.000 0.318 194 R C -0.181 176.121 176.300 0.004 0.000 1.031 194 R CA 0.139 56.240 56.100 0.002 0.000 0.905 194 R CB -0.062 30.237 30.300 -0.001 0.000 1.050 194 R HN 2.152 nan 8.270 nan 0.000 0.456 195 V N -1.601 118.318 119.914 0.008 0.000 3.160 195 V HA 0.910 5.030 4.120 -0.000 0.000 0.310 195 V C -0.080 176.020 176.094 0.010 0.000 1.181 195 V CA -0.212 62.094 62.300 0.010 0.000 1.047 195 V CB 2.324 34.156 31.823 0.016 0.000 1.068 195 V HN 1.147 nan 8.190 nan 0.000 0.441 196 T N 0.241 114.802 114.554 0.011 0.000 2.786 196 T HA 0.796 5.146 4.350 -0.000 0.000 0.283 196 T C -0.344 174.362 174.700 0.011 0.000 0.992 196 T CA -0.260 61.846 62.100 0.010 0.000 0.954 196 T CB 0.901 69.774 68.868 0.010 0.000 0.934 196 T HN 1.902 nan 8.240 nan 0.000 0.440 197 V N 0.245 120.164 119.914 0.009 0.000 2.881 197 V HA 0.837 4.957 4.120 -0.000 0.000 0.316 197 V C -0.482 175.617 176.094 0.008 0.000 1.070 197 V CA -1.080 61.226 62.300 0.009 0.000 0.976 197 V CB 1.773 33.600 31.823 0.007 0.000 1.038 197 V HN 1.122 nan 8.190 nan 0.000 0.446 198 E N 0.774 120.979 120.200 0.009 0.000 2.260 198 E HA 0.398 4.748 4.350 -0.000 0.000 0.266 198 E C -0.813 175.793 176.600 0.009 0.000 0.887 198 E CA -0.588 55.817 56.400 0.008 0.000 0.777 198 E CB 2.097 31.802 29.700 0.009 0.000 1.205 198 E HN 0.878 nan 8.360 nan 0.000 0.414 199 T N 2.730 117.289 114.554 0.008 0.000 2.934 199 T HA 0.033 4.383 4.350 -0.000 0.000 0.306 199 T C 0.098 174.807 174.700 0.014 0.000 1.042 199 T CA 0.594 62.701 62.100 0.012 0.000 1.145 199 T CB 0.955 69.828 68.868 0.010 0.000 0.982 199 T HN 0.344 nan 8.240 nan 0.000 0.544 200 T N 3.492 118.058 114.554 0.020 0.000 2.944 200 T HA 0.358 4.708 4.350 -0.000 0.000 0.284 200 T C -1.243 173.466 174.700 0.014 0.000 1.010 200 T CA -1.936 60.175 62.100 0.018 0.000 1.025 200 T CB 1.142 70.024 68.868 0.023 0.000 1.079 200 T HN 0.305 nan 8.240 nan 0.000 0.516 201 P HA -0.014 nan 4.420 nan 0.000 0.215 201 P C 1.144 178.443 177.300 -0.002 0.000 1.157 201 P CA 0.861 63.963 63.100 0.002 0.000 0.874 201 P CB -0.079 31.622 31.700 0.002 0.000 0.790 202 G N -2.147 106.655 108.800 0.003 0.000 3.210 202 G HA2 0.314 4.274 3.960 -0.000 0.000 0.220 202 G HA3 0.314 4.274 3.960 -0.000 0.000 0.220 202 G C 1.006 175.900 174.900 -0.011 0.000 1.200 202 G CA 0.376 45.473 45.100 -0.005 0.000 0.834 202 G HN 0.484 nan 8.290 nan 0.000 0.524 203 G N -1.579 107.221 108.800 0.000 0.000 2.194 203 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.236 203 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.236 203 G C 0.767 175.776 174.900 0.181 0.000 0.987 203 G CA 0.160 45.272 45.100 0.020 0.000 0.635 203 G HN 1.059 nan 8.290 nan 0.000 0.520 204 G N -0.970 107.899 108.800 0.115 0.000 2.504 204 G HA2 0.665 4.625 3.960 -0.000 0.000 0.288 204 G HA3 0.665 4.625 3.960 -0.000 0.000 0.288 204 G C -0.352 174.583 174.900 0.059 0.000 1.182 204 G CA 0.131 45.292 45.100 0.102 0.000 0.894 204 G HN 0.982 nan 8.290 nan 0.000 0.521 205 V N -0.150 119.785 119.914 0.036 0.000 2.680 205 V HA 0.561 4.681 4.120 -0.000 0.000 0.309 205 V C 0.080 176.184 176.094 0.017 0.000 1.052 205 V CA -0.629 61.682 62.300 0.019 0.000 0.908 205 V CB 2.027 33.852 31.823 0.003 0.000 1.001 205 V HN 0.781 nan 8.190 nan 0.000 0.431 206 T N 5.222 119.786 114.554 0.016 0.000 2.823 206 T HA 0.551 4.901 4.350 -0.000 0.000 0.279 206 T C -0.290 174.420 174.700 0.016 0.000 0.998 206 T CA -0.354 61.756 62.100 0.017 0.000 0.994 206 T CB 1.076 69.954 68.868 0.017 0.000 0.960 206 T HN 0.323 nan 8.240 nan 0.000 0.448 207 I N 3.813 124.394 120.570 0.019 0.000 2.337 207 I HA 0.208 4.378 4.170 -0.000 0.000 0.291 207 I C 0.158 176.288 176.117 0.023 0.000 1.046 207 I CA -0.516 60.796 61.300 0.021 0.000 1.324 207 I CB 0.341 38.356 38.000 0.025 0.000 1.409 207 I HN 0.303 nan 8.210 nan 0.000 0.494 208 V N 7.967 127.894 119.914 0.021 0.000 2.406 208 V HA 0.285 4.405 4.120 -0.000 0.000 0.272 208 V C 0.132 176.243 176.094 0.028 0.000 1.043 208 V CA -0.633 61.681 62.300 0.023 0.000 0.915 208 V CB 1.390 33.224 31.823 0.019 0.000 0.988 208 V HN 0.625 nan 8.190 nan 0.000 0.466 209 I N 5.392 125.986 120.570 0.039 0.000 2.355 209 I HA 0.638 4.808 4.170 -0.000 0.000 0.288 209 I C -2.646 173.515 176.117 0.072 0.000 0.999 209 I CA -2.552 58.779 61.300 0.052 0.000 1.163 209 I CB 1.639 39.669 38.000 0.051 0.000 1.316 209 I HN 0.337 nan 8.210 nan 0.000 0.454 210 P HA 0.195 nan 4.420 nan 0.000 0.261 210 P C 0.987 178.336 177.300 0.082 0.000 1.183 210 P CA 1.045 64.179 63.100 0.058 0.000 0.761 210 P CB 0.579 32.306 31.700 0.046 0.000 0.785 211 G N 1.463 110.268 108.800 0.008 0.000 2.212 211 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.266 211 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.266 211 G C 0.278 175.008 174.900 -0.284 0.000 0.978 211 G CA -0.016 45.016 45.100 -0.113 0.000 0.632 211 G HN 0.692 nan 8.290 nan 0.000 0.537 212 H N -0.319 118.753 119.070 0.003 0.000 2.907 212 H HA 0.381 4.937 4.556 -0.000 0.000 0.361 212 H C -0.270 175.061 175.328 0.005 0.000 1.194 212 H CA -0.869 55.181 56.048 0.004 0.000 1.152 212 H CB 1.159 30.923 29.762 0.004 0.000 1.867 212 H HN 0.132 nan 8.280 nan 0.000 0.561 213 E N 1.750 122.038 120.200 0.146 0.000 2.868 213 E HA -0.104 4.246 4.350 -0.000 0.000 0.246 213 E C -0.517 176.124 176.600 0.068 0.000 0.962 213 E CA 0.471 56.919 56.400 0.080 0.000 0.955 213 E CB -0.041 29.704 29.700 0.074 0.000 0.903 213 E HN 0.502 nan 8.360 nan 0.000 0.524 214 N N 1.087 119.815 118.700 0.046 0.000 2.364 214 N HA 0.262 5.002 4.740 -0.000 0.000 0.264 214 N C -0.822 174.707 175.510 0.032 0.000 1.263 214 N CA -0.697 52.377 53.050 0.039 0.000 0.959 214 N CB 0.927 39.432 38.487 0.030 0.000 1.204 214 N HN 0.102 nan 8.380 nan 0.000 0.550 215 V N 1.013 120.944 119.914 0.028 0.000 2.350 215 V HA 0.240 4.360 4.120 -0.000 0.000 0.285 215 V C -0.481 175.626 176.094 0.021 0.000 1.014 215 V CA -0.645 61.670 62.300 0.025 0.000 0.831 215 V CB 1.017 32.856 31.823 0.027 0.000 1.000 215 V HN 0.648 nan 8.190 nan 0.000 0.433 216 T N 6.840 121.405 114.554 0.018 0.000 2.729 216 T HA 0.538 4.888 4.350 -0.000 0.000 0.296 216 T C -0.280 174.429 174.700 0.014 0.000 0.928 216 T CA -0.226 61.885 62.100 0.017 0.000 1.045 216 T CB 0.586 69.465 68.868 0.018 0.000 0.902 216 T HN 0.229 nan 8.240 nan 0.000 0.500 217 L N 6.855 128.087 121.223 0.015 0.000 2.262 217 L HA 0.385 4.725 4.340 -0.000 0.000 0.288 217 L C -2.140 174.746 176.870 0.026 0.000 1.035 217 L CA -2.150 52.696 54.840 0.010 0.000 0.820 217 L CB 0.481 42.541 42.059 0.002 0.000 1.204 217 L HN 0.349 nan 8.230 nan 0.000 0.424 218 P HA -0.034 nan 4.420 nan 0.000 0.268 218 P C 0.630 177.989 177.300 0.097 0.000 1.208 218 P CA 0.037 63.176 63.100 0.065 0.000 0.777 218 P CB 0.502 32.233 31.700 0.051 0.000 0.875 219 H N 2.776 121.875 119.070 0.048 0.000 2.362 219 H HA -0.259 4.297 4.556 0.000 0.000 0.294 219 H C 1.685 177.102 175.328 0.149 0.000 1.113 219 H CA 2.638 58.733 56.048 0.078 0.000 1.253 219 H CB -0.033 29.776 29.762 0.078 0.000 1.363 219 H HN 0.605 nan 8.280 nan 0.000 0.494 220 E N -0.483 119.777 120.200 0.099 0.000 2.106 220 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 220 E C 1.934 178.608 176.600 0.122 0.000 0.984 220 E CA 1.449 57.901 56.400 0.085 0.000 0.806 220 E CB -0.162 29.630 29.700 0.154 0.000 0.750 220 E HN 0.479 nan 8.360 nan 0.000 0.458 221 M N 0.969 120.611 119.600 0.069 0.000 2.193 221 M HA 0.078 4.558 4.480 -0.000 0.000 0.265 221 M C 2.622 178.922 176.300 0.001 0.000 1.071 221 M CA 1.381 56.690 55.300 0.014 0.000 1.140 221 M CB -0.774 31.798 32.600 -0.047 0.000 1.369 221 M HN 0.298 nan 8.290 nan 0.000 0.423 222 A N -0.280 122.524 122.820 -0.026 0.000 1.978 222 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 222 A C 1.969 179.490 177.584 -0.105 0.000 1.170 222 A CA 1.552 53.549 52.037 -0.066 0.000 0.636 222 A CB -1.219 17.732 19.000 -0.081 0.000 0.810 222 A HN 0.490 nan 8.150 nan 0.000 0.448 223 H N -0.791 118.175 119.070 -0.173 0.000 2.489 223 H HA 0.042 4.598 4.556 -0.000 0.000 0.293 223 H C 2.038 177.320 175.328 -0.078 0.000 1.066 223 H CA 1.217 57.173 56.048 -0.153 0.000 1.305 223 H CB 0.019 29.660 29.762 -0.201 0.000 1.386 223 H HN 0.506 nan 8.280 nan 0.000 0.551 224 A N 0.675 123.538 122.820 0.072 0.000 2.337 224 A HA 0.229 4.549 4.320 -0.000 0.000 0.227 224 A C 0.471 178.060 177.584 0.008 0.000 1.259 224 A CA -0.011 52.048 52.037 0.037 0.000 0.870 224 A CB 0.218 19.238 19.000 0.033 0.000 0.927 224 A HN 0.028 nan 8.150 nan 0.000 0.497 225 V N 0.862 120.777 119.914 0.001 0.000 2.349 225 V HA 0.239 4.359 4.120 -0.000 0.000 0.284 225 V C -0.417 175.680 176.094 0.006 0.000 1.014 225 V CA -0.715 61.590 62.300 0.009 0.000 0.826 225 V CB 1.101 32.929 31.823 0.009 0.000 1.009 225 V HN 0.346 nan 8.190 nan 0.000 0.431 226 K N 3.596 124.009 120.400 0.022 0.000 2.258 226 K HA 0.646 4.966 4.320 -0.000 0.000 0.284 226 K C -0.190 176.425 176.600 0.024 0.000 1.051 226 K CA -0.183 56.115 56.287 0.018 0.000 0.923 226 K CB 1.611 34.126 32.500 0.025 0.000 1.046 226 K HN 0.660 nan 8.250 nan 0.000 0.474 227 V N -0.931 118.990 119.914 0.013 0.000 3.164 227 V HA 0.613 4.733 4.120 -0.000 0.000 0.313 227 V C -0.975 175.126 176.094 0.011 0.000 1.188 227 V CA -0.837 61.472 62.300 0.015 0.000 1.058 227 V CB 1.992 33.821 31.823 0.010 0.000 1.110 227 V HN 0.792 nan 8.190 nan 0.000 0.453 228 E N 0.145 120.352 120.200 0.011 0.000 2.292 228 E HA 0.441 4.791 4.350 -0.000 0.000 0.272 228 E C -1.130 175.473 176.600 0.006 0.000 0.881 228 E CA -0.873 55.532 56.400 0.008 0.000 0.754 228 E CB 2.183 31.889 29.700 0.011 0.000 1.201 228 E HN 0.756 nan 8.360 nan 0.000 0.425 229 K N 2.040 122.443 120.400 0.004 0.000 2.401 229 K HA 0.146 4.466 4.320 -0.000 0.000 0.278 229 K C 0.104 176.706 176.600 0.003 0.000 1.018 229 K CA -0.404 55.885 56.287 0.003 0.000 0.981 229 K CB 1.052 33.553 32.500 0.001 0.000 0.933 229 K HN 0.240 nan 8.250 nan 0.000 0.477 230 V N 0.000 119.916 119.914 0.003 0.000 2.409 230 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 230 V CA 0.000 62.302 62.300 0.003 0.000 1.235 230 V CB 0.000 31.825 31.823 0.003 0.000 1.184 230 V HN 0.000 nan 8.190 nan 0.000 0.556