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 2yvs_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEVHAADQYL VAPGEADLLE VHARLAGTGL FPPFPPVELP GGVGGLVARG DATA SEQUENCE GFAQTFFFPA EVLGLTFRTP KGRRVRAGGV VVKNVQGYDL VRLFVGSFGL DATA SEQUENCE LGRAEEVVLR LRPGRAQAFL RRPFSGSFPR LVPTPRFLFA LEDEEGPWLY DATA SEQUENCE AYHFGHPKEV ERFREAFGGE EARPLDLRPR FPRGLGLGEG PLWDLRFRYQ DATA SEQUENCE DGGASPPPPP AFLRLARVL 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 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.616 32.600 0.026 0.000 1.302 2 E N 1.860 122.083 120.200 0.038 0.000 2.165 2 E HA 0.588 4.915 4.350 -0.038 0.000 0.266 2 E C -1.298 175.312 176.600 0.016 0.000 0.889 2 E CA -0.690 55.714 56.400 0.006 0.000 0.756 2 E CB 2.820 32.555 29.700 0.058 0.000 1.131 2 E HN 0.572 nan 8.360 nan 0.000 0.411 3 V N 4.252 124.109 119.914 -0.096 0.000 2.364 3 V HA 0.131 4.229 4.120 -0.038 0.000 0.272 3 V C 0.332 176.280 176.094 -0.243 0.000 1.036 3 V CA -0.475 61.757 62.300 -0.113 0.000 0.880 3 V CB 0.432 32.182 31.823 -0.121 0.000 0.991 3 V HN 0.550 nan 8.190 nan 0.000 0.460 4 H N 4.696 123.534 119.070 -0.386 0.000 2.652 4 H HA 0.291 4.825 4.556 -0.037 0.000 0.233 4 H C 1.264 176.376 175.328 -0.361 0.000 1.762 4 H CA 0.205 55.950 56.048 -0.505 0.000 1.285 4 H CB 0.951 30.011 29.762 -1.171 0.000 1.668 4 H HN 0.821 nan 8.280 nan 0.000 0.550 5 A N 2.382 125.102 122.820 -0.166 0.000 1.873 5 A HA -0.240 4.057 4.320 -0.038 0.000 0.218 5 A C 2.523 180.059 177.584 -0.081 0.000 1.193 5 A CA 1.872 53.837 52.037 -0.120 0.000 0.629 5 A CB -0.566 18.365 19.000 -0.115 0.000 0.826 5 A HN 0.634 nan 8.150 nan 0.000 0.447 6 A N -0.755 122.024 122.820 -0.069 0.000 1.972 6 A HA -0.155 4.142 4.320 -0.038 0.000 0.219 6 A C 1.578 179.164 177.584 0.004 0.000 1.169 6 A CA 1.779 53.798 52.037 -0.030 0.000 0.635 6 A CB -0.390 18.595 19.000 -0.024 0.000 0.810 6 A HN 0.513 nan 8.150 nan 0.000 0.446 7 D N -0.737 119.670 120.400 0.011 0.000 2.349 7 D HA 0.087 4.704 4.640 -0.038 0.000 0.214 7 D C -0.254 176.131 176.300 0.141 0.000 1.063 7 D CA 0.196 54.261 54.000 0.107 0.000 0.847 7 D CB -0.034 40.903 40.800 0.230 0.000 0.933 7 D HN 0.539 nan 8.370 nan 0.000 0.513 8 Q N -0.165 119.655 119.800 0.034 0.000 2.452 8 Q HA -0.238 4.080 4.340 -0.038 0.000 0.318 8 Q C -0.950 175.124 176.000 0.124 0.000 1.386 8 Q CA 0.553 56.377 55.803 0.036 0.000 0.872 8 Q CB -2.233 26.528 28.738 0.039 0.000 1.151 8 Q HN 0.590 nan 8.270 nan 0.000 0.417 9 Y N -2.287 118.015 120.300 0.003 0.000 2.638 9 Y HA 0.830 5.358 4.550 -0.036 0.000 0.335 9 Y C -1.539 174.369 175.900 0.013 0.000 1.155 9 Y CA -1.830 56.258 58.100 -0.021 0.000 1.046 9 Y CB 1.316 39.737 38.460 -0.067 0.000 1.303 9 Y HN 0.046 nan 8.280 nan 0.000 0.460 10 L N 2.335 123.683 121.223 0.209 0.000 2.381 10 L HA 0.875 5.192 4.340 -0.038 0.000 0.268 10 L C -1.770 175.223 176.870 0.205 0.000 0.997 10 L CA -0.809 54.112 54.840 0.135 0.000 0.818 10 L CB 2.293 44.393 42.059 0.068 0.000 1.310 10 L HN 0.669 nan 8.230 nan 0.000 0.416 11 V N 4.242 124.266 119.914 0.185 0.000 2.409 11 V HA 0.944 5.042 4.120 -0.038 0.000 0.291 11 V C -0.075 176.082 176.094 0.104 0.000 1.020 11 V CA -0.030 62.361 62.300 0.153 0.000 0.848 11 V CB 0.968 32.898 31.823 0.178 0.000 0.990 11 V HN 0.998 nan 8.190 nan 0.000 0.430 12 A N 6.620 129.489 122.820 0.081 0.000 2.515 12 A HA 0.974 5.271 4.320 -0.038 0.000 0.298 12 A C -3.151 174.458 177.584 0.041 0.000 1.059 12 A CA -1.800 50.273 52.037 0.060 0.000 0.698 12 A CB 2.189 21.232 19.000 0.071 0.000 1.289 12 A HN 0.598 nan 8.150 nan 0.000 0.404 13 P HA 0.228 nan 4.420 nan 0.000 0.272 13 P C 1.199 178.505 177.300 0.011 0.000 1.223 13 P CA 0.369 63.478 63.100 0.015 0.000 0.784 13 P CB 0.821 32.526 31.700 0.009 0.000 0.923 14 G N 1.817 110.621 108.800 0.006 0.000 2.462 14 G HA2 -0.252 3.685 3.960 -0.038 0.000 0.220 14 G HA3 -0.252 3.685 3.960 -0.038 0.000 0.220 14 G C 0.934 175.828 174.900 -0.010 0.000 1.121 14 G CA 0.498 45.600 45.100 0.004 0.000 0.758 14 G HN 0.720 nan 8.290 nan 0.000 0.559 15 E N 0.312 120.506 120.200 -0.010 0.000 2.502 15 E HA 0.441 4.768 4.350 -0.038 0.000 0.194 15 E C 1.204 177.787 176.600 -0.028 0.000 1.062 15 E CA 0.067 56.455 56.400 -0.021 0.000 0.867 15 E CB -0.002 29.689 29.700 -0.014 0.000 0.888 15 E HN 0.263 nan 8.360 nan 0.000 0.510 16 A N 1.948 124.757 122.820 -0.019 0.000 2.546 16 A HA 0.009 4.306 4.320 -0.038 0.000 0.243 16 A C -0.216 177.343 177.584 -0.042 0.000 1.063 16 A CA -0.154 51.874 52.037 -0.015 0.000 0.757 16 A CB 0.189 19.195 19.000 0.009 0.000 0.991 16 A HN 0.149 nan 8.150 nan 0.000 0.503 17 D N 1.668 122.046 120.400 -0.037 0.000 2.341 17 D HA 0.187 4.804 4.640 -0.038 0.000 0.245 17 D C 1.245 177.516 176.300 -0.049 0.000 1.106 17 D CA -0.427 53.536 54.000 -0.062 0.000 0.905 17 D CB 0.937 41.711 40.800 -0.044 0.000 1.202 17 D HN 0.274 nan 8.370 nan 0.000 0.426 18 L N 1.669 122.818 121.223 -0.123 0.000 2.042 18 L HA -0.171 4.147 4.340 -0.038 0.000 0.210 18 L C 2.150 179.158 176.870 0.230 0.000 1.076 18 L CA 1.275 56.064 54.840 -0.086 0.000 0.749 18 L CB -0.583 41.301 42.059 -0.292 0.000 0.893 18 L HN 0.395 nan 8.230 nan 0.000 0.432 19 L N -0.576 120.708 121.223 0.101 0.000 2.217 19 L HA -0.125 4.192 4.340 -0.038 0.000 0.211 19 L C 2.513 179.450 176.870 0.112 0.000 1.107 19 L CA 1.274 56.184 54.840 0.116 0.000 0.783 19 L CB -0.857 41.213 42.059 0.018 0.000 0.919 19 L HN 0.526 nan 8.230 nan 0.000 0.442 20 E N -1.584 118.659 120.200 0.072 0.000 2.152 20 E HA -0.127 4.200 4.350 -0.038 0.000 0.192 20 E C 2.012 178.651 176.600 0.064 0.000 0.983 20 E CA 1.127 57.557 56.400 0.050 0.000 0.818 20 E CB -0.522 29.192 29.700 0.023 0.000 0.758 20 E HN 0.218 nan 8.360 nan 0.000 0.467 21 V N 1.384 121.362 119.914 0.107 0.000 2.343 21 V HA -0.248 3.850 4.120 -0.038 0.000 0.247 21 V C 2.074 178.163 176.094 -0.008 0.000 1.051 21 V CA 2.324 64.673 62.300 0.083 0.000 1.036 21 V CB -0.736 31.228 31.823 0.235 0.000 0.654 21 V HN 0.354 nan 8.190 nan 0.000 0.451 22 H N -0.060 119.036 119.070 0.043 0.000 2.353 22 H HA -0.062 4.471 4.556 -0.038 0.000 0.300 22 H C 2.263 177.559 175.328 -0.053 0.000 1.090 22 H CA 1.748 57.773 56.048 -0.037 0.000 1.327 22 H CB -0.254 29.491 29.762 -0.028 0.000 1.383 22 H HN 0.434 nan 8.280 nan 0.000 0.508 23 A N 0.601 123.478 122.820 0.095 0.000 1.902 23 A HA -0.216 4.081 4.320 -0.038 0.000 0.217 23 A C 2.233 179.811 177.584 -0.009 0.000 1.181 23 A CA 1.820 53.878 52.037 0.036 0.000 0.623 23 A CB -0.379 18.639 19.000 0.030 0.000 0.818 23 A HN 0.234 nan 8.150 nan 0.000 0.443 24 R N -0.164 120.324 120.500 -0.020 0.000 2.115 24 R HA 0.061 4.378 4.340 -0.038 0.000 0.230 24 R C 1.501 177.746 176.300 -0.091 0.000 1.111 24 R CA 1.384 57.455 56.100 -0.048 0.000 0.976 24 R CB -0.576 29.700 30.300 -0.039 0.000 0.870 24 R HN 0.523 nan 8.270 nan 0.000 0.445 25 L N -0.105 121.041 121.223 -0.128 0.000 2.554 25 L HA 0.390 4.708 4.340 -0.038 0.000 0.225 25 L C 0.548 177.282 176.870 -0.226 0.000 1.104 25 L CA -0.042 54.671 54.840 -0.212 0.000 0.866 25 L CB -0.167 41.703 42.059 -0.316 0.000 1.047 25 L HN 0.071 nan 8.230 nan 0.000 0.468 26 A N 0.574 123.315 122.820 -0.132 0.000 2.548 26 A HA 0.357 4.654 4.320 -0.038 0.000 0.247 26 A C 1.449 178.968 177.584 -0.108 0.000 1.067 26 A CA 0.841 52.819 52.037 -0.099 0.000 0.757 26 A CB -0.391 18.596 19.000 -0.021 0.000 0.996 26 A HN 0.595 nan 8.150 nan 0.000 0.504 27 G N 1.709 110.437 108.800 -0.121 0.000 2.176 27 G HA2 -0.280 3.657 3.960 -0.038 0.000 0.253 27 G HA3 -0.280 3.657 3.960 -0.038 0.000 0.253 27 G C 0.916 175.743 174.900 -0.121 0.000 0.979 27 G CA 1.297 46.343 45.100 -0.091 0.000 0.641 27 G HN 2.009 nan 8.290 nan 0.000 0.530 28 T N -2.352 112.087 114.554 -0.193 0.000 3.065 28 T HA 0.434 4.762 4.350 -0.038 0.000 0.252 28 T C 2.412 176.991 174.700 -0.203 0.000 1.099 28 T CA 1.617 63.606 62.100 -0.186 0.000 1.063 28 T CB 0.330 69.073 68.868 -0.207 0.000 0.948 28 T HN 2.175 nan 8.240 nan 0.000 0.506 29 G N 0.886 109.520 108.800 -0.277 0.000 2.162 29 G HA2 -0.158 3.779 3.960 -0.038 0.000 0.260 29 G HA3 -0.158 3.779 3.960 -0.038 0.000 0.260 29 G C -0.319 174.407 174.900 -0.291 0.000 0.976 29 G CA 0.184 45.162 45.100 -0.204 0.000 0.655 29 G HN 0.562 nan 8.290 nan 0.000 0.533 30 L N -0.080 120.834 121.223 -0.515 0.000 2.346 30 L HA 0.868 5.186 4.340 -0.038 0.000 0.276 30 L C -0.333 176.043 176.870 -0.822 0.000 1.006 30 L CA -1.512 53.057 54.840 -0.451 0.000 0.817 30 L CB 1.461 43.355 42.059 -0.274 0.000 1.272 30 L HN 0.052 nan 8.230 nan 0.000 0.421 31 F N 4.074 123.728 119.950 -0.494 0.000 2.532 31 F HA 0.660 5.164 4.527 -0.039 0.000 0.321 31 F C -1.985 173.519 175.800 -0.493 0.000 1.089 31 F CA -1.753 55.858 58.000 -0.648 0.000 0.926 31 F CB 1.866 40.030 39.000 -1.394 0.000 1.168 31 F HN 0.336 nan 8.300 nan 0.000 0.459 32 P HA 0.187 nan 4.420 nan 0.000 0.278 32 P C -2.521 174.638 177.300 -0.234 0.000 1.266 32 P CA -1.826 60.967 63.100 -0.511 0.000 0.807 32 P CB 0.850 31.828 31.700 -1.203 0.000 1.094 33 P HA 0.157 nan 4.420 nan 0.000 0.246 33 P C -0.968 176.913 177.300 0.969 0.000 1.686 33 P CA 0.149 63.642 63.100 0.655 0.000 0.867 33 P CB -1.083 30.973 31.700 0.593 0.000 1.733 34 F N -2.372 117.814 119.950 0.394 0.000 2.703 34 F HA 0.679 5.183 4.527 -0.039 0.000 0.308 34 F C -3.096 172.435 175.800 -0.448 0.000 1.126 34 F CA -3.043 54.848 58.000 -0.182 0.000 0.959 34 F CB 0.668 39.703 39.000 0.058 0.000 1.297 34 F HN -0.337 nan 8.300 nan 0.000 0.441 35 P HA 0.290 nan 4.420 nan 0.000 0.277 35 P C -2.731 174.210 177.300 -0.598 0.000 1.271 35 P CA -1.852 60.795 63.100 -0.754 0.000 0.795 35 P CB 0.510 31.855 31.700 -0.593 0.000 1.101 36 P HA 0.145 nan 4.420 nan 0.000 0.231 36 P C -0.898 176.125 177.300 -0.462 0.000 1.756 36 P CA 0.479 62.968 63.100 -1.018 0.000 0.990 36 P CB -0.362 30.681 31.700 -1.094 0.000 1.973 37 V N 1.031 120.785 119.914 -0.268 0.000 2.524 37 V HA 0.258 4.355 4.120 -0.038 0.000 0.297 37 V C 0.111 176.060 176.094 -0.243 0.000 1.035 37 V CA -0.850 61.332 62.300 -0.197 0.000 0.867 37 V CB 2.163 33.858 31.823 -0.213 0.000 1.004 37 V HN 0.050 nan 8.190 nan 0.000 0.426 38 E N 4.299 124.378 120.200 -0.201 0.000 2.313 38 E HA 0.644 4.972 4.350 -0.038 0.000 0.276 38 E C -1.211 175.208 176.600 -0.302 0.000 1.031 38 E CA 0.128 56.401 56.400 -0.212 0.000 0.857 38 E CB 0.871 30.493 29.700 -0.131 0.000 1.040 38 E HN 0.589 nan 8.360 nan 0.000 0.408 39 L N 5.402 126.408 121.223 -0.361 0.000 2.409 39 L HA 0.510 4.828 4.340 -0.038 0.000 0.262 39 L C -2.218 174.460 176.870 -0.320 0.000 0.992 39 L CA -2.602 51.975 54.840 -0.438 0.000 0.817 39 L CB 2.139 43.779 42.059 -0.698 0.000 1.350 39 L HN 0.497 nan 8.230 nan 0.000 0.411 40 P HA 0.095 nan 4.420 nan 0.000 0.265 40 P C 0.723 177.905 177.300 -0.197 0.000 1.187 40 P CA 0.900 63.892 63.100 -0.180 0.000 0.766 40 P CB 0.609 32.228 31.700 -0.136 0.000 0.820 41 G N 1.306 110.020 108.800 -0.142 0.000 2.213 41 G HA2 0.032 3.969 3.960 -0.038 0.000 0.236 41 G HA3 0.032 3.969 3.960 -0.038 0.000 0.236 41 G C 0.629 175.449 174.900 -0.133 0.000 0.991 41 G CA 0.139 45.162 45.100 -0.128 0.000 0.629 41 G HN 1.011 nan 8.290 nan 0.000 0.517 42 G N -1.297 107.402 108.800 -0.167 0.000 2.641 42 G HA2 0.014 3.951 3.960 -0.038 0.000 0.254 42 G HA3 0.014 3.951 3.960 -0.038 0.000 0.254 42 G C 1.536 176.309 174.900 -0.213 0.000 1.315 42 G CA 2.259 47.257 45.100 -0.170 0.000 0.907 42 G HN 1.866 nan 8.290 nan 0.000 0.572 43 V N -1.481 118.324 119.914 -0.183 0.000 2.515 43 V HA 0.188 4.286 4.120 -0.038 0.000 0.250 43 V C 2.851 178.907 176.094 -0.064 0.000 1.058 43 V CA 2.679 64.876 62.300 -0.172 0.000 1.064 43 V CB -1.403 30.384 31.823 -0.060 0.000 0.675 43 V HN 2.040 nan 8.190 nan 0.000 0.461 44 G N 0.813 109.592 108.800 -0.034 0.000 2.421 44 G HA2 -0.063 3.874 3.960 -0.038 0.000 0.216 44 G HA3 -0.063 3.874 3.960 -0.038 0.000 0.216 44 G C 1.562 176.472 174.900 0.017 0.000 1.171 44 G CA 0.862 45.976 45.100 0.024 0.000 0.775 44 G HN 0.744 nan 8.290 nan 0.000 0.543 45 G N 0.802 109.565 108.800 -0.063 0.000 2.418 45 G HA2 -0.134 3.803 3.960 -0.038 0.000 0.217 45 G HA3 -0.134 3.803 3.960 -0.038 0.000 0.217 45 G C 1.775 176.563 174.900 -0.188 0.000 1.158 45 G CA 0.995 46.023 45.100 -0.120 0.000 0.771 45 G HN 0.434 nan 8.290 nan 0.000 0.545 46 L N 0.680 121.779 121.223 -0.206 0.000 2.042 46 L HA -0.034 4.283 4.340 -0.038 0.000 0.210 46 L C 2.849 179.618 176.870 -0.170 0.000 1.076 46 L CA 1.472 56.161 54.840 -0.252 0.000 0.749 46 L CB -0.359 41.518 42.059 -0.304 0.000 0.893 46 L HN 0.071 nan 8.230 nan 0.000 0.432 47 V N 0.016 119.942 119.914 0.019 0.000 2.358 47 V HA -0.263 3.835 4.120 -0.038 0.000 0.246 47 V C 2.797 178.939 176.094 0.080 0.000 1.047 47 V CA 1.571 63.998 62.300 0.212 0.000 1.035 47 V CB -1.148 30.846 31.823 0.284 0.000 0.658 47 V HN 0.624 nan 8.190 nan 0.000 0.452 48 A N 0.019 122.830 122.820 -0.015 0.000 1.940 48 A HA -0.224 4.073 4.320 -0.038 0.000 0.219 48 A C 2.298 179.526 177.584 -0.593 0.000 1.176 48 A CA 1.691 53.568 52.037 -0.266 0.000 0.631 48 A CB -0.472 18.395 19.000 -0.222 0.000 0.814 48 A HN 0.530 nan 8.150 nan 0.000 0.446 49 R N -1.432 118.675 120.500 -0.656 0.000 2.307 49 R HA 0.148 4.465 4.340 -0.038 0.000 0.199 49 R C 1.168 177.178 176.300 -0.483 0.000 1.000 49 R CA 0.530 56.006 56.100 -1.039 0.000 1.023 49 R CB -0.177 29.748 30.300 -0.625 0.000 0.908 49 R HN 0.735 nan 8.270 nan 0.000 0.473 50 G N 0.603 109.225 108.800 -0.296 0.000 2.149 50 G HA2 -0.168 3.770 3.960 -0.038 0.000 0.235 50 G HA3 -0.168 3.770 3.960 -0.038 0.000 0.235 50 G C 0.350 174.952 174.900 -0.498 0.000 1.018 50 G CA 0.014 45.030 45.100 -0.139 0.000 0.728 50 G HN 0.747 nan 8.290 nan 0.000 0.508 51 G N -1.692 106.549 108.800 -0.932 0.000 2.662 51 G HA2 0.405 4.342 3.960 -0.038 0.000 0.686 51 G HA3 0.405 4.342 3.960 -0.038 0.000 0.686 51 G C -0.653 174.014 174.900 -0.389 0.000 1.271 51 G CA -0.070 44.207 45.100 -1.372 0.000 0.816 51 G HN 1.859 nan 8.290 nan 0.000 0.608 52 F N 1.249 120.976 119.950 -0.373 0.000 2.547 52 F HA 0.713 5.217 4.527 -0.037 0.000 0.316 52 F C 0.792 176.609 175.800 0.030 0.000 1.121 52 F CA 0.686 58.592 58.000 -0.158 0.000 0.911 52 F CB 1.629 40.457 39.000 -0.286 0.000 1.179 52 F HN 2.582 nan 8.300 nan 0.000 0.443 53 A N 3.346 125.737 122.820 -0.716 0.000 3.132 53 A HA -0.238 4.059 4.320 -0.038 0.000 0.266 53 A C 0.638 178.203 177.584 -0.031 0.000 1.216 53 A CA 1.398 53.132 52.037 -0.504 0.000 0.985 53 A CB -2.534 15.970 19.000 -0.826 0.000 1.102 53 A HN 1.028 nan 8.150 nan 0.000 0.833 54 Q N 0.029 119.743 119.800 -0.144 0.000 2.421 54 Q HA 0.379 4.696 4.340 -0.038 0.000 0.255 54 Q C 0.608 176.311 176.000 -0.495 0.000 1.013 54 Q CA 0.852 56.320 55.803 -0.559 0.000 0.895 54 Q CB 0.369 28.455 28.738 -1.087 0.000 1.271 54 Q HN 1.119 nan 8.270 nan 0.000 0.460 55 T N -1.663 112.599 114.554 -0.486 0.000 3.084 55 T HA 0.332 4.659 4.350 -0.038 0.000 0.270 55 T C 0.214 174.855 174.700 -0.099 0.000 1.008 55 T CA -0.412 61.557 62.100 -0.218 0.000 0.900 55 T CB -0.288 68.506 68.868 -0.123 0.000 1.084 55 T HN 0.509 nan 8.240 nan 0.000 0.538 56 F N -0.845 119.045 119.950 -0.100 0.000 2.654 56 F HA 0.794 5.295 4.527 -0.043 0.000 0.334 56 F C -0.610 175.251 175.800 0.102 0.000 1.078 56 F CA -2.900 55.092 58.000 -0.012 0.000 0.986 56 F CB 0.530 39.492 39.000 -0.063 0.000 1.362 56 F HN -0.117 nan 8.300 nan 0.000 0.498 57 F N 3.200 123.291 119.950 0.235 0.000 2.494 57 F HA 0.182 4.709 4.527 -0.001 0.000 0.351 57 F C 0.883 176.863 175.800 0.301 0.000 1.205 57 F CA -1.159 56.940 58.000 0.165 0.000 1.125 57 F CB -0.045 39.031 39.000 0.127 0.000 1.268 57 F HN 0.576 nan 8.300 nan 0.000 0.593 58 F N 7.740 127.497 119.950 -0.321 0.000 2.095 58 F HA -0.063 4.441 4.527 -0.038 0.000 0.298 58 F C -0.821 174.890 175.800 -0.148 0.000 1.104 58 F CA 1.244 59.168 58.000 -0.126 0.000 1.232 58 F CB -1.405 37.470 39.000 -0.207 0.000 0.987 58 F HN 0.347 nan 8.300 nan 0.000 0.475 59 P HA -0.243 nan 4.420 nan 0.000 0.217 59 P C 1.413 178.606 177.300 -0.177 0.000 1.148 59 P CA 2.397 65.267 63.100 -0.383 0.000 0.834 59 P CB -0.385 31.041 31.700 -0.457 0.000 0.783 60 A N -0.355 122.470 122.820 0.008 0.000 2.067 60 A HA -0.155 4.143 4.320 -0.038 0.000 0.219 60 A C 1.881 179.465 177.584 0.000 0.000 1.158 60 A CA 1.259 53.385 52.037 0.148 0.000 0.661 60 A CB -0.769 18.425 19.000 0.324 0.000 0.801 60 A HN 0.081 nan 8.150 nan 0.000 0.452 61 E N -0.216 119.910 120.200 -0.122 0.000 2.502 61 E HA 0.070 4.397 4.350 -0.038 0.000 0.194 61 E C -0.238 176.253 176.600 -0.182 0.000 1.062 61 E CA 0.218 56.531 56.400 -0.144 0.000 0.867 61 E CB -0.031 29.584 29.700 -0.141 0.000 0.888 61 E HN 0.316 nan 8.360 nan 0.000 0.510 62 V N 2.382 122.171 119.914 -0.209 0.000 2.333 62 V HA 0.153 4.250 4.120 -0.038 0.000 0.274 62 V C 1.361 177.425 176.094 -0.050 0.000 1.028 62 V CA -0.123 62.105 62.300 -0.119 0.000 0.851 62 V CB 1.151 32.913 31.823 -0.102 0.000 1.000 62 V HN 0.056 nan 8.190 nan 0.000 0.456 63 L N 3.618 124.811 121.223 -0.050 0.000 2.307 63 L HA 0.472 4.789 4.340 -0.038 0.000 0.211 63 L C 1.157 177.990 176.870 -0.062 0.000 1.099 63 L CA 0.936 55.735 54.840 -0.068 0.000 0.816 63 L CB -0.001 41.978 42.059 -0.134 0.000 0.952 63 L HN 0.783 nan 8.230 nan 0.000 0.455 64 G N 0.040 108.812 108.800 -0.047 0.000 2.576 64 G HA2 0.632 4.569 3.960 -0.038 0.000 0.290 64 G HA3 0.632 4.569 3.960 -0.038 0.000 0.290 64 G C -1.809 173.083 174.900 -0.013 0.000 1.442 64 G CA -0.410 44.671 45.100 -0.033 0.000 0.792 64 G HN -0.013 nan 8.290 nan 0.000 0.491 65 L N -2.660 118.556 121.223 -0.011 0.000 2.866 65 L HA 0.863 5.181 4.340 -0.038 0.000 0.262 65 L C -1.449 175.397 176.870 -0.039 0.000 0.986 65 L CA -1.016 53.805 54.840 -0.032 0.000 0.925 65 L CB 1.550 43.571 42.059 -0.063 0.000 1.484 65 L HN 0.559 nan 8.230 nan 0.000 0.414 66 T N 2.433 116.944 114.554 -0.072 0.000 2.841 66 T HA 0.771 5.099 4.350 -0.038 0.000 0.285 66 T C -0.896 173.747 174.700 -0.095 0.000 0.991 66 T CA -0.309 61.722 62.100 -0.115 0.000 0.966 66 T CB 1.108 69.916 68.868 -0.100 0.000 0.962 66 T HN 0.547 nan 8.240 nan 0.000 0.438 67 F N 0.360 120.168 119.950 -0.237 0.000 2.593 67 F HA 0.791 5.294 4.527 -0.039 0.000 0.320 67 F C -0.341 175.419 175.800 -0.066 0.000 1.060 67 F CA -1.628 56.242 58.000 -0.218 0.000 0.940 67 F CB 1.520 40.269 39.000 -0.419 0.000 1.268 67 F HN 0.379 nan 8.300 nan 0.000 0.475 68 R N 2.131 122.729 120.500 0.163 0.000 2.265 68 R HA 0.389 4.706 4.340 -0.038 0.000 0.328 68 R C -0.325 176.110 176.300 0.224 0.000 0.969 68 R CA -0.330 55.825 56.100 0.092 0.000 0.832 68 R CB 1.093 31.431 30.300 0.063 0.000 1.139 68 R HN 1.045 nan 8.270 nan 0.000 0.457 69 T N 1.916 116.586 114.554 0.194 0.000 2.802 69 T HA 0.149 4.476 4.350 -0.038 0.000 0.305 69 T C -1.689 173.103 174.700 0.153 0.000 1.053 69 T CA -1.253 60.992 62.100 0.242 0.000 1.058 69 T CB 0.911 69.887 68.868 0.181 0.000 0.988 69 T HN 0.413 nan 8.240 nan 0.000 0.539 70 P HA -0.007 nan 4.420 nan 0.000 0.219 70 P C 1.104 178.445 177.300 0.068 0.000 1.146 70 P CA 1.112 64.269 63.100 0.095 0.000 0.808 70 P CB 0.060 31.812 31.700 0.086 0.000 0.779 71 K N -2.095 118.345 120.400 0.066 0.000 2.426 71 K HA 0.201 4.499 4.320 -0.038 0.000 0.193 71 K C 1.288 177.908 176.600 0.034 0.000 1.028 71 K CA 0.761 57.074 56.287 0.044 0.000 1.047 71 K CB -0.095 32.428 32.500 0.038 0.000 0.821 71 K HN 0.171 nan 8.250 nan 0.000 0.513 72 G N 1.370 110.193 108.800 0.039 0.000 2.253 72 G HA2 -0.217 3.721 3.960 -0.038 0.000 0.209 72 G HA3 -0.217 3.721 3.960 -0.038 0.000 0.209 72 G C -0.003 174.900 174.900 0.005 0.000 0.997 72 G CA -0.564 44.550 45.100 0.022 0.000 0.640 72 G HN 0.160 nan 8.290 nan 0.000 0.496 73 R N 0.959 121.459 120.500 0.000 0.000 2.641 73 R HA 0.508 4.826 4.340 -0.038 0.000 0.269 73 R C 0.652 176.907 176.300 -0.076 0.000 1.074 73 R CA 0.115 56.193 56.100 -0.036 0.000 1.133 73 R CB 0.342 30.619 30.300 -0.038 0.000 1.029 73 R HN 0.571 nan 8.270 nan 0.000 0.488 74 R N -0.015 120.411 120.500 -0.123 0.000 2.494 74 R HA 0.488 4.806 4.340 -0.038 0.000 0.305 74 R C -0.843 175.280 176.300 -0.296 0.000 0.959 74 R CA -0.905 55.075 56.100 -0.200 0.000 0.864 74 R CB 1.539 31.759 30.300 -0.133 0.000 1.159 74 R HN 0.400 nan 8.270 nan 0.000 0.446 75 V N 0.637 120.222 119.914 -0.548 0.000 2.588 75 V HA 0.565 4.662 4.120 -0.038 0.000 0.304 75 V C -0.661 175.141 176.094 -0.487 0.000 1.042 75 V CA -1.056 60.928 62.300 -0.527 0.000 0.877 75 V CB 1.747 33.197 31.823 -0.623 0.000 0.996 75 V HN 0.938 nan 8.190 nan 0.000 0.425 76 R N 4.433 124.782 120.500 -0.252 0.000 2.229 76 R HA 0.827 5.144 4.340 -0.038 0.000 0.328 76 R C -0.280 175.966 176.300 -0.090 0.000 1.009 76 R CA 0.203 56.210 56.100 -0.155 0.000 0.864 76 R CB 1.348 31.585 30.300 -0.105 0.000 1.085 76 R HN 1.148 nan 8.270 nan 0.000 0.453 77 A N 3.177 125.977 122.820 -0.034 0.000 2.380 77 A HA 0.779 5.077 4.320 -0.038 0.000 0.315 77 A C 0.244 177.840 177.584 0.020 0.000 1.101 77 A CA -0.075 51.982 52.037 0.033 0.000 0.771 77 A CB 1.337 20.420 19.000 0.138 0.000 1.287 77 A HN 1.056 nan 8.150 nan 0.000 0.436 78 G N 0.253 109.069 108.800 0.028 0.000 2.564 78 G HA2 0.426 4.363 3.960 -0.038 0.000 0.273 78 G HA3 0.426 4.363 3.960 -0.038 0.000 0.273 78 G C 1.142 176.019 174.900 -0.039 0.000 1.242 78 G CA 0.807 45.908 45.100 0.002 0.000 0.951 78 G HN 3.012 nan 8.290 nan 0.000 0.564 79 G N -2.634 106.117 108.800 -0.081 0.000 2.602 79 G HA2 0.414 4.351 3.960 -0.038 0.000 0.291 79 G HA3 0.414 4.351 3.960 -0.038 0.000 0.291 79 G C 0.426 175.230 174.900 -0.161 0.000 0.988 79 G CA 0.657 45.676 45.100 -0.135 0.000 1.295 79 G HN 2.474 nan 8.290 nan 0.000 0.630 80 V N -0.994 118.786 119.914 -0.224 0.000 3.145 80 V HA 0.186 4.284 4.120 -0.038 0.000 0.276 80 V C 1.307 177.315 176.094 -0.144 0.000 1.055 80 V CA 0.290 62.467 62.300 -0.204 0.000 1.199 80 V CB -0.986 30.643 31.823 -0.323 0.000 0.758 80 V HN 2.125 nan 8.190 nan 0.000 0.418 81 V N 2.935 122.799 119.914 -0.082 0.000 3.541 81 V HA -0.119 3.978 4.120 -0.038 0.000 0.501 81 V C 0.303 176.367 176.094 -0.049 0.000 0.682 81 V CA 0.553 62.822 62.300 -0.051 0.000 2.045 81 V CB -1.138 30.661 31.823 -0.039 0.000 2.474 81 V HN 2.298 nan 8.190 nan 0.000 0.507 82 V N 3.946 123.842 119.914 -0.030 0.000 3.519 82 V HA -0.149 3.948 4.120 -0.038 0.000 0.431 82 V C 0.274 176.351 176.094 -0.027 0.000 0.674 82 V CA 1.482 63.768 62.300 -0.023 0.000 1.895 82 V CB -1.209 30.600 31.823 -0.023 0.000 2.350 82 V HN 1.292 nan 8.190 nan 0.000 0.488 83 K N 0.816 121.208 120.400 -0.013 0.000 3.130 83 K HA 0.430 4.728 4.320 -0.038 0.000 0.201 83 K C 0.325 176.930 176.600 0.008 0.000 1.858 83 K CA 0.386 56.668 56.287 -0.009 0.000 1.442 83 K CB 0.376 32.872 32.500 -0.006 0.000 2.171 83 K HN 0.500 nan 8.250 nan 0.000 0.617 84 N N -0.836 117.877 118.700 0.023 0.000 3.405 84 N HA 0.138 4.855 4.740 -0.038 0.000 0.292 84 N C -1.546 173.994 175.510 0.050 0.000 1.456 84 N CA -0.460 52.616 53.050 0.043 0.000 0.861 84 N CB 1.358 39.889 38.487 0.073 0.000 1.643 84 N HN -0.159 nan 8.380 nan 0.000 0.474 85 V N 3.168 123.125 119.914 0.072 0.000 2.370 85 V HA 0.064 4.161 4.120 -0.038 0.000 0.257 85 V C 0.498 176.624 176.094 0.053 0.000 1.064 85 V CA -0.524 61.810 62.300 0.056 0.000 0.975 85 V CB -0.264 31.596 31.823 0.061 0.000 1.067 85 V HN 0.580 nan 8.190 nan 0.000 0.485 86 Q N 3.181 122.995 119.800 0.024 0.000 4.116 86 Q HA -0.011 4.306 4.340 -0.038 0.000 0.395 86 Q C 0.168 176.142 176.000 -0.042 0.000 1.060 86 Q CA 1.359 57.163 55.803 0.003 0.000 1.343 86 Q CB -0.842 27.890 28.738 -0.010 0.000 1.049 86 Q HN 1.072 nan 8.270 nan 0.000 0.477 87 G N 1.649 110.418 108.800 -0.052 0.000 2.368 87 G HA2 0.359 4.296 3.960 -0.038 0.000 0.293 87 G HA3 0.359 4.296 3.960 -0.038 0.000 0.293 87 G C -1.643 173.160 174.900 -0.161 0.000 1.467 87 G CA -0.521 44.417 45.100 -0.270 0.000 0.804 87 G HN 0.458 nan 8.290 nan 0.000 0.535 88 Y N -1.374 118.945 120.300 0.032 0.000 2.944 88 Y HA -0.148 4.386 4.550 -0.027 0.000 0.136 88 Y C 0.402 176.333 175.900 0.052 0.000 1.830 88 Y CA 0.188 58.311 58.100 0.038 0.000 0.957 88 Y CB -1.118 37.360 38.460 0.029 0.000 1.558 88 Y HN 0.618 nan 8.280 nan 0.000 0.345 89 D N 2.859 123.339 120.400 0.132 0.000 2.545 89 D HA 0.146 4.763 4.640 -0.038 0.000 0.227 89 D C 1.034 177.432 176.300 0.163 0.000 1.150 89 D CA 0.227 54.304 54.000 0.129 0.000 1.046 89 D CB 0.064 40.928 40.800 0.106 0.000 1.098 89 D HN 0.660 nan 8.370 nan 0.000 0.502 90 L N 1.793 123.124 121.223 0.179 0.000 2.201 90 L HA -0.135 4.182 4.340 -0.038 0.000 0.212 90 L C 2.265 179.284 176.870 0.247 0.000 1.105 90 L CA 0.337 55.309 54.840 0.220 0.000 0.775 90 L CB 0.043 42.236 42.059 0.224 0.000 0.913 90 L HN 0.236 nan 8.230 nan 0.000 0.440 91 V N -0.397 119.633 119.914 0.194 0.000 2.244 91 V HA -0.260 3.837 4.120 -0.038 0.000 0.244 91 V C 2.564 178.781 176.094 0.206 0.000 1.042 91 V CA 1.600 64.012 62.300 0.187 0.000 1.006 91 V CB -0.482 31.412 31.823 0.118 0.000 0.641 91 V HN 0.339 nan 8.190 nan 0.000 0.446 92 R N -0.243 120.366 120.500 0.182 0.000 2.148 92 R HA -0.060 4.257 4.340 -0.038 0.000 0.227 92 R C 1.909 178.338 176.300 0.215 0.000 1.103 92 R CA 0.913 57.126 56.100 0.189 0.000 0.983 92 R CB -1.021 29.399 30.300 0.200 0.000 0.874 92 R HN 0.477 nan 8.270 nan 0.000 0.451 93 L N -0.598 120.761 121.223 0.226 0.000 2.046 93 L HA -0.083 4.234 4.340 -0.038 0.000 0.208 93 L C 1.844 178.860 176.870 0.244 0.000 1.077 93 L CA 1.726 56.716 54.840 0.250 0.000 0.747 93 L CB -0.563 41.601 42.059 0.176 0.000 0.896 93 L HN 0.181 nan 8.230 nan 0.000 0.432 94 F N -0.332 119.641 119.950 0.039 0.000 2.187 94 F HA 0.068 4.571 4.527 -0.040 0.000 0.295 94 F C 1.001 176.789 175.800 -0.020 0.000 1.091 94 F CA 0.333 58.268 58.000 -0.108 0.000 1.308 94 F CB -0.016 38.801 39.000 -0.306 0.000 1.030 94 F HN -0.247 nan 8.300 nan 0.000 0.487 95 V N 1.968 122.012 119.914 0.218 0.000 2.509 95 V HA 0.197 4.295 4.120 -0.038 0.000 0.297 95 V C 1.164 177.265 176.094 0.011 0.000 1.014 95 V CA 1.049 63.439 62.300 0.150 0.000 1.127 95 V CB -0.288 31.649 31.823 0.191 0.000 0.925 95 V HN 0.697 nan 8.190 nan 0.000 0.480 96 G N 4.185 112.921 108.800 -0.107 0.000 2.143 96 G HA2 -0.270 3.667 3.960 -0.038 0.000 0.249 96 G HA3 -0.270 3.667 3.960 -0.038 0.000 0.249 96 G C 0.802 175.648 174.900 -0.089 0.000 0.981 96 G CA 0.533 45.567 45.100 -0.111 0.000 0.665 96 G HN 1.241 nan 8.290 nan 0.000 0.528 97 S N -0.739 114.807 115.700 -0.257 0.000 2.593 97 S HA 0.378 4.825 4.470 -0.038 0.000 0.217 97 S C 1.214 175.765 174.600 -0.080 0.000 0.966 97 S CA 0.670 58.757 58.200 -0.188 0.000 0.914 97 S CB -0.369 62.681 63.200 -0.251 0.000 0.776 97 S HN 1.185 nan 8.310 nan 0.000 0.523 98 F N 1.590 121.368 119.950 -0.287 0.000 3.105 98 F HA -0.208 4.295 4.527 -0.040 0.000 0.280 98 F C 1.595 177.287 175.800 -0.181 0.000 0.894 98 F CA 0.910 58.783 58.000 -0.213 0.000 0.992 98 F CB -1.740 37.150 39.000 -0.184 0.000 1.047 98 F HN 0.566 nan 8.300 nan 0.000 0.607 99 G N -1.233 107.479 108.800 -0.147 0.000 2.217 99 G HA2 -0.361 3.577 3.960 -0.038 0.000 0.246 99 G HA3 -0.361 3.577 3.960 -0.038 0.000 0.246 99 G C 0.906 175.797 174.900 -0.015 0.000 0.990 99 G CA 0.151 45.219 45.100 -0.054 0.000 0.627 99 G HN 0.520 nan 8.290 nan 0.000 0.522 100 L N -0.315 120.901 121.223 -0.011 0.000 2.081 100 L HA 0.006 4.323 4.340 -0.038 0.000 0.212 100 L C 2.321 179.221 176.870 0.050 0.000 1.080 100 L CA 2.252 57.116 54.840 0.041 0.000 0.754 100 L CB -0.303 41.809 42.059 0.088 0.000 0.893 100 L HN 0.344 nan 8.230 nan 0.000 0.433 101 L N -0.699 120.517 121.223 -0.011 0.000 2.592 101 L HA 0.343 4.660 4.340 -0.038 0.000 0.227 101 L C 0.914 177.895 176.870 0.185 0.000 1.127 101 L CA 0.779 55.643 54.840 0.041 0.000 0.884 101 L CB -0.281 41.718 42.059 -0.099 0.000 1.065 101 L HN 0.417 nan 8.230 nan 0.000 0.457 102 G N -0.389 108.519 108.800 0.180 0.000 2.343 102 G HA2 -0.066 3.872 3.960 -0.038 0.000 0.562 102 G HA3 -0.066 3.872 3.960 -0.038 0.000 0.562 102 G C -0.873 174.237 174.900 0.351 0.000 1.269 102 G CA -0.764 44.510 45.100 0.290 0.000 1.011 102 G HN 0.130 nan 8.290 nan 0.000 0.498 103 R N 0.147 120.835 120.500 0.314 0.000 2.407 103 R HA 0.701 5.018 4.340 -0.038 0.000 0.303 103 R C 0.401 176.833 176.300 0.221 0.000 0.981 103 R CA 0.054 56.311 56.100 0.262 0.000 0.905 103 R CB 1.222 31.610 30.300 0.146 0.000 1.099 103 R HN 1.489 nan 8.270 nan 0.000 0.459 104 A N 3.701 126.619 122.820 0.163 0.000 2.396 104 A HA 0.140 4.437 4.320 -0.038 0.000 0.279 104 A C 0.296 177.882 177.584 0.004 0.000 1.165 104 A CA -0.248 51.759 52.037 -0.050 0.000 0.824 104 A CB 0.353 19.312 19.000 -0.068 0.000 1.100 104 A HN 1.026 nan 8.150 nan 0.000 0.516 105 E N 1.212 121.406 120.200 -0.010 0.000 2.276 105 E HA 0.031 4.358 4.350 -0.038 0.000 0.193 105 E C 0.348 176.941 176.600 -0.011 0.000 0.983 105 E CA 0.463 56.861 56.400 -0.003 0.000 0.861 105 E CB 0.471 30.166 29.700 -0.008 0.000 0.817 105 E HN 0.841 nan 8.360 nan 0.000 0.485 106 E N 0.436 120.621 120.200 -0.025 0.000 2.343 106 E HA 0.311 4.639 4.350 -0.038 0.000 0.278 106 E C -1.617 174.974 176.600 -0.016 0.000 0.910 106 E CA -0.709 55.684 56.400 -0.012 0.000 0.757 106 E CB 2.290 31.983 29.700 -0.012 0.000 1.218 106 E HN -0.058 nan 8.360 nan 0.000 0.435 107 V N 0.305 120.228 119.914 0.014 0.000 2.789 107 V HA 0.738 4.835 4.120 -0.038 0.000 0.311 107 V C -1.092 175.030 176.094 0.048 0.000 1.073 107 V CA -0.718 61.599 62.300 0.029 0.000 0.921 107 V CB 1.691 33.552 31.823 0.063 0.000 1.009 107 V HN 0.397 nan 8.190 nan 0.000 0.426 108 V N 5.768 125.701 119.914 0.031 0.000 2.350 108 V HA 0.546 4.643 4.120 -0.038 0.000 0.285 108 V C -0.172 175.943 176.094 0.036 0.000 1.014 108 V CA -0.300 62.019 62.300 0.032 0.000 0.831 108 V CB 1.073 32.861 31.823 -0.057 0.000 1.000 108 V HN 0.827 nan 8.190 nan 0.000 0.433 109 L N 4.299 125.576 121.223 0.090 0.000 2.334 109 L HA 0.661 4.979 4.340 -0.038 0.000 0.273 109 L C 0.298 177.221 176.870 0.089 0.000 1.013 109 L CA -0.741 54.146 54.840 0.078 0.000 0.816 109 L CB 1.908 44.045 42.059 0.130 0.000 1.278 109 L HN 0.565 nan 8.230 nan 0.000 0.431 110 R N 2.290 122.817 120.500 0.044 0.000 2.490 110 R HA 0.561 4.878 4.340 -0.038 0.000 0.280 110 R C -1.307 175.017 176.300 0.039 0.000 1.077 110 R CA -0.378 55.754 56.100 0.053 0.000 1.065 110 R CB 0.651 30.959 30.300 0.014 0.000 1.003 110 R HN 0.580 nan 8.270 nan 0.000 0.470 111 L N 4.381 125.623 121.223 0.033 0.000 2.334 111 L HA 0.567 4.885 4.340 -0.038 0.000 0.276 111 L C 0.080 176.947 176.870 -0.005 0.000 1.014 111 L CA -1.089 53.737 54.840 -0.022 0.000 0.815 111 L CB 1.795 43.815 42.059 -0.066 0.000 1.268 111 L HN 0.565 nan 8.230 nan 0.000 0.428 112 R N 2.739 123.238 120.500 -0.002 0.000 2.514 112 R HA 0.471 4.788 4.340 -0.038 0.000 0.301 112 R C -2.575 173.768 176.300 0.071 0.000 0.962 112 R CA -1.936 54.206 56.100 0.071 0.000 0.882 112 R CB 1.947 32.384 30.300 0.229 0.000 1.143 112 R HN 0.309 nan 8.270 nan 0.000 0.452 113 P HA 0.221 nan 4.420 nan 0.000 0.275 113 P C -0.381 177.050 177.300 0.218 0.000 1.228 113 P CA -0.168 62.998 63.100 0.109 0.000 0.786 113 P CB 1.103 32.847 31.700 0.074 0.000 0.927 114 G N 1.848 110.822 108.800 0.290 0.000 2.750 114 G HA2 0.284 4.221 3.960 -0.038 0.000 0.298 114 G HA3 0.284 4.221 3.960 -0.038 0.000 0.298 114 G C 0.104 175.203 174.900 0.331 0.000 1.412 114 G CA -0.533 44.771 45.100 0.341 0.000 1.078 114 G HN 0.236 nan 8.290 nan 0.000 0.573 115 R N 0.047 120.674 120.500 0.213 0.000 2.393 115 R HA 0.593 4.910 4.340 -0.038 0.000 0.244 115 R C 0.539 176.933 176.300 0.156 0.000 0.920 115 R CA 0.533 56.734 56.100 0.168 0.000 1.076 115 R CB 0.685 31.064 30.300 0.132 0.000 1.119 115 R HN 0.975 nan 8.270 nan 0.000 0.524 116 A N 0.843 123.755 122.820 0.153 0.000 2.605 116 A HA 0.544 4.841 4.320 -0.038 0.000 0.294 116 A C -1.362 176.242 177.584 0.033 0.000 1.062 116 A CA -0.758 51.347 52.037 0.114 0.000 0.682 116 A CB 1.610 20.661 19.000 0.085 0.000 1.278 116 A HN 0.119 nan 8.150 nan 0.000 0.410 117 Q N 0.188 120.022 119.800 0.057 0.000 2.511 117 Q HA 0.852 5.170 4.340 -0.038 0.000 0.289 117 Q C -1.086 174.960 176.000 0.076 0.000 1.021 117 Q CA -0.714 55.061 55.803 -0.047 0.000 0.785 117 Q CB 2.266 31.021 28.738 0.028 0.000 1.472 117 Q HN 2.190 nan 8.270 nan 0.000 0.411 118 A N 1.455 124.314 122.820 0.065 0.000 2.465 118 A HA 0.635 4.932 4.320 -0.038 0.000 0.292 118 A C -2.194 175.649 177.584 0.432 0.000 1.041 118 A CA -0.489 51.701 52.037 0.255 0.000 0.718 118 A CB 1.505 20.684 19.000 0.300 0.000 1.266 118 A HN 0.571 nan 8.150 nan 0.000 0.403 119 F N 3.994 124.138 119.950 0.323 0.000 2.445 119 F HA 0.767 5.272 4.527 -0.038 0.000 0.348 119 F C -1.089 174.839 175.800 0.214 0.000 1.125 119 F CA -1.530 56.709 58.000 0.397 0.000 0.983 119 F CB 0.791 40.041 39.000 0.416 0.000 1.198 119 F HN 0.496 nan 8.300 nan 0.000 0.436 120 L N 5.605 126.871 121.223 0.072 0.000 2.309 120 L HA 0.743 5.060 4.340 -0.038 0.000 0.261 120 L C -0.835 175.904 176.870 -0.218 0.000 1.021 120 L CA -1.260 53.519 54.840 -0.103 0.000 0.823 120 L CB 2.773 44.803 42.059 -0.048 0.000 1.366 120 L HN 0.593 nan 8.230 nan 0.000 0.423 121 R N 0.831 121.282 120.500 -0.081 0.000 2.707 121 R HA 0.874 5.191 4.340 -0.038 0.000 0.272 121 R C -1.508 174.939 176.300 0.245 0.000 1.011 121 R CA -1.014 55.001 56.100 -0.143 0.000 0.893 121 R CB 2.432 32.135 30.300 -0.995 0.000 1.233 121 R HN 0.781 nan 8.270 nan 0.000 0.464 122 R N 0.293 120.972 120.500 0.300 0.000 2.710 122 R HA 0.502 4.819 4.340 -0.038 0.000 0.270 122 R C -3.133 173.142 176.300 -0.042 0.000 1.021 122 R CA -2.220 53.961 56.100 0.134 0.000 0.889 122 R CB 1.704 31.863 30.300 -0.236 0.000 1.243 122 R HN 0.365 nan 8.270 nan 0.000 0.464 123 P HA -0.050 nan 4.420 nan 0.000 0.262 123 P C -1.005 176.155 177.300 -0.233 0.000 1.182 123 P CA 0.123 62.865 63.100 -0.596 0.000 0.761 123 P CB 0.070 31.439 31.700 -0.551 0.000 0.795 124 F N 3.506 123.269 119.950 -0.311 0.000 2.495 124 F HA 0.082 4.586 4.527 -0.039 0.000 0.365 124 F C 1.486 177.192 175.800 -0.156 0.000 1.090 124 F CA 0.276 58.169 58.000 -0.178 0.000 1.235 124 F CB 0.631 39.555 39.000 -0.127 0.000 1.119 124 F HN 0.310 nan 8.300 nan 0.000 0.562 125 S N 2.698 117.991 115.700 -0.679 0.000 2.528 125 S HA 0.306 4.753 4.470 -0.038 0.000 0.219 125 S C 1.417 175.644 174.600 -0.622 0.000 0.985 125 S CA 0.325 58.206 58.200 -0.532 0.000 0.914 125 S CB 0.080 63.042 63.200 -0.397 0.000 0.776 125 S HN 1.497 nan 8.310 nan 0.000 0.526 126 G N 0.606 108.659 108.800 -1.245 0.000 2.336 126 G HA2 -0.082 3.855 3.960 -0.038 0.000 0.194 126 G HA3 -0.082 3.855 3.960 -0.038 0.000 0.194 126 G C 0.043 174.630 174.900 -0.521 0.000 0.999 126 G CA -0.012 44.711 45.100 -0.629 0.000 0.669 126 G HN 1.507 nan 8.290 nan 0.000 0.482 127 S N -0.411 114.831 115.700 -0.763 0.000 2.556 127 S HA 0.758 5.205 4.470 -0.038 0.000 0.271 127 S C -0.793 173.690 174.600 -0.194 0.000 1.135 127 S CA -0.935 57.124 58.200 -0.234 0.000 0.858 127 S CB 1.715 64.871 63.200 -0.075 0.000 1.114 127 S HN 0.587 nan 8.310 nan 0.000 0.468 128 F N 3.219 123.333 119.950 0.274 0.000 2.467 128 F HA 0.430 4.936 4.527 -0.035 0.000 0.362 128 F C -1.192 174.692 175.800 0.141 0.000 1.090 128 F CA -1.191 56.980 58.000 0.285 0.000 1.202 128 F CB 0.278 39.456 39.000 0.296 0.000 1.113 128 F HN 0.446 nan 8.300 nan 0.000 0.541 129 P HA 0.231 nan 4.420 nan 0.000 0.276 129 P C -0.699 176.711 177.300 0.184 0.000 1.244 129 P CA -0.669 62.534 63.100 0.172 0.000 0.801 129 P CB 0.932 32.702 31.700 0.116 0.000 1.006 130 R N 1.958 122.530 120.500 0.120 0.000 2.296 130 R HA 0.339 4.656 4.340 -0.038 0.000 0.327 130 R C -0.079 176.279 176.300 0.097 0.000 1.137 130 R CA -0.709 55.450 56.100 0.099 0.000 1.020 130 R CB -0.075 30.265 30.300 0.067 0.000 1.110 130 R HN 0.449 nan 8.270 nan 0.000 0.499 131 L N 2.629 123.930 121.223 0.129 0.000 2.418 131 L HA 0.450 4.767 4.340 -0.038 0.000 0.265 131 L C 0.443 177.375 176.870 0.103 0.000 1.143 131 L CA -0.523 54.407 54.840 0.151 0.000 0.809 131 L CB 1.141 43.365 42.059 0.275 0.000 1.124 131 L HN 0.146 nan 8.230 nan 0.000 0.456 132 V N 2.712 122.690 119.914 0.107 0.000 2.532 132 V HA 0.319 4.416 4.120 -0.038 0.000 0.294 132 V C -1.997 174.158 176.094 0.101 0.000 1.036 132 V CA -1.158 61.186 62.300 0.072 0.000 0.876 132 V CB 1.895 33.746 31.823 0.048 0.000 1.012 132 V HN 0.732 nan 8.190 nan 0.000 0.432 133 P HA 0.176 nan 4.420 nan 0.000 0.274 133 P C -0.120 177.154 177.300 -0.043 0.000 1.231 133 P CA -0.023 63.084 63.100 0.013 0.000 0.790 133 P CB 1.062 32.755 31.700 -0.013 0.000 0.951 134 T N 2.803 117.284 114.554 -0.121 0.000 2.814 134 T HA 0.255 4.583 4.350 -0.038 0.000 0.297 134 T C -2.006 172.410 174.700 -0.473 0.000 0.956 134 T CA -1.583 60.420 62.100 -0.162 0.000 1.123 134 T CB -0.298 68.513 68.868 -0.094 0.000 0.902 134 T HN 0.299 nan 8.240 nan 0.000 0.528 135 P HA 0.242 nan 4.420 nan 0.000 0.274 135 P C 0.677 177.696 177.300 -0.468 0.000 1.231 135 P CA -0.593 61.918 63.100 -0.980 0.000 0.790 135 P CB 0.793 31.953 31.700 -0.900 0.000 0.951 136 R N 0.625 120.925 120.500 -0.333 0.000 2.120 136 R HA 0.044 4.361 4.340 -0.038 0.000 0.234 136 R C 0.380 176.341 176.300 -0.566 0.000 1.123 136 R CA 1.202 57.069 56.100 -0.388 0.000 0.975 136 R CB -0.601 29.339 30.300 -0.599 0.000 0.866 136 R HN 0.518 nan 8.270 nan 0.000 0.446 137 F N -0.965 119.051 119.950 0.110 0.000 2.588 137 F HA 0.486 4.992 4.527 -0.035 0.000 0.310 137 F C -0.532 175.341 175.800 0.121 0.000 1.082 137 F CA -1.187 56.903 58.000 0.150 0.000 0.929 137 F CB 1.773 40.954 39.000 0.301 0.000 1.254 137 F HN -0.304 nan 8.300 nan 0.000 0.455 138 L N 4.219 125.598 121.223 0.261 0.000 2.526 138 L HA 0.763 5.081 4.340 -0.038 0.000 0.263 138 L C -1.604 175.387 176.870 0.201 0.000 0.943 138 L CA -0.610 54.346 54.840 0.194 0.000 0.859 138 L CB 1.812 43.927 42.059 0.093 0.000 1.313 138 L HN 0.549 nan 8.230 nan 0.000 0.406 139 F N 2.651 122.724 119.950 0.203 0.000 2.741 139 F HA 0.967 5.470 4.527 -0.039 0.000 0.313 139 F C -1.313 174.622 175.800 0.225 0.000 1.153 139 F CA -0.667 57.433 58.000 0.166 0.000 0.931 139 F CB 1.154 40.134 39.000 -0.033 0.000 1.335 139 F HN 0.637 nan 8.300 nan 0.000 0.460 140 A N 1.837 124.693 122.820 0.059 0.000 2.355 140 A HA 0.864 5.161 4.320 -0.038 0.000 0.317 140 A C -2.140 175.186 177.584 -0.430 0.000 1.094 140 A CA -0.778 50.876 52.037 -0.639 0.000 0.764 140 A CB 1.613 19.364 19.000 -2.082 0.000 1.230 140 A HN 1.250 nan 8.150 nan 0.000 0.448 141 L N 1.280 122.430 121.223 -0.122 0.000 2.464 141 L HA 0.533 4.850 4.340 -0.038 0.000 0.266 141 L C -0.632 176.357 176.870 0.197 0.000 0.965 141 L CA -0.019 54.883 54.840 0.104 0.000 0.833 141 L CB 2.016 44.236 42.059 0.267 0.000 1.296 141 L HN 0.798 nan 8.230 nan 0.000 0.405 142 E N 3.088 123.413 120.200 0.209 0.000 2.266 142 E HA 0.448 4.775 4.350 -0.038 0.000 0.277 142 E C -1.241 175.522 176.600 0.271 0.000 1.018 142 E CA -0.559 56.010 56.400 0.282 0.000 0.840 142 E CB 1.375 31.253 29.700 0.297 0.000 1.082 142 E HN 0.534 nan 8.360 nan 0.000 0.395 143 D N 0.825 121.413 120.400 0.313 0.000 2.614 143 D HA 0.055 4.673 4.640 -0.038 0.000 0.264 143 D C 0.665 177.092 176.300 0.211 0.000 1.092 143 D CA -0.624 53.516 54.000 0.234 0.000 1.071 143 D CB 1.045 41.981 40.800 0.227 0.000 1.443 143 D HN 0.311 nan 8.370 nan 0.000 0.528 144 E N 0.438 120.730 120.200 0.154 0.000 2.086 144 E HA -0.235 4.092 4.350 -0.038 0.000 0.200 144 E C 1.251 177.943 176.600 0.154 0.000 1.012 144 E CA 1.837 58.313 56.400 0.127 0.000 0.812 144 E CB 0.115 29.871 29.700 0.094 0.000 0.743 144 E HN 0.451 nan 8.360 nan 0.000 0.453 145 E N -1.085 119.247 120.200 0.220 0.000 2.051 145 E HA 0.062 4.389 4.350 -0.038 0.000 0.192 145 E C 0.962 177.663 176.600 0.168 0.000 0.991 145 E CA 0.803 57.341 56.400 0.230 0.000 0.799 145 E CB 0.011 29.948 29.700 0.394 0.000 0.748 145 E HN 0.315 nan 8.360 nan 0.000 0.449 146 G N -0.126 108.807 108.800 0.221 0.000 2.352 146 G HA2 0.022 3.959 3.960 -0.038 0.000 0.283 146 G HA3 0.022 3.959 3.960 -0.038 0.000 0.283 146 G C -3.011 171.975 174.900 0.143 0.000 1.308 146 G CA -0.977 44.191 45.100 0.113 0.000 0.892 146 G HN -0.142 nan 8.290 nan 0.000 0.504 147 P HA 0.396 nan 4.420 nan 0.000 0.276 147 P C -1.360 175.923 177.300 -0.029 0.000 1.230 147 P CA 0.120 63.299 63.100 0.132 0.000 0.776 147 P CB 0.697 32.564 31.700 0.277 0.000 0.888 148 W N 2.871 124.196 121.300 0.041 0.000 2.736 148 W HA 0.444 5.081 4.660 -0.039 0.000 0.335 148 W C -0.461 176.047 176.519 -0.019 0.000 1.059 148 W CA -0.766 56.590 57.345 0.018 0.000 1.226 148 W CB 1.603 31.043 29.460 -0.034 0.000 1.416 148 W HN 0.168 nan 8.180 nan 0.000 0.505 149 L N 4.204 125.574 121.223 0.244 0.000 2.264 149 L HA 0.484 4.802 4.340 -0.038 0.000 0.289 149 L C -1.420 175.564 176.870 0.189 0.000 1.044 149 L CA -0.598 54.398 54.840 0.259 0.000 0.807 149 L CB -0.270 42.041 42.059 0.420 0.000 1.192 149 L HN 0.336 nan 8.230 nan 0.000 0.425 150 Y N 3.930 124.117 120.300 -0.190 0.000 2.387 150 Y HA 0.778 5.305 4.550 -0.038 0.000 0.336 150 Y C 0.218 175.982 175.900 -0.226 0.000 1.067 150 Y CA -0.405 57.462 58.100 -0.388 0.000 1.114 150 Y CB 2.055 39.836 38.460 -1.132 0.000 1.208 150 Y HN 0.737 nan 8.280 nan 0.000 0.458 151 A N 3.258 126.103 122.820 0.043 0.000 2.398 151 A HA 0.637 4.934 4.320 -0.038 0.000 0.301 151 A C -2.313 175.539 177.584 0.447 0.000 1.041 151 A CA -0.656 51.465 52.037 0.139 0.000 0.711 151 A CB 0.835 19.753 19.000 -0.137 0.000 1.240 151 A HN 0.763 nan 8.150 nan 0.000 0.420 152 Y N 2.500 123.010 120.300 0.350 0.000 2.361 152 Y HA 0.655 5.182 4.550 -0.039 0.000 0.337 152 Y C -0.462 175.561 175.900 0.206 0.000 0.965 152 Y CA -0.271 58.049 58.100 0.367 0.000 1.091 152 Y CB 1.340 39.962 38.460 0.270 0.000 1.182 152 Y HN 0.874 nan 8.280 nan 0.000 0.450 153 H N 6.119 124.826 119.070 -0.605 0.000 2.980 153 H HA 0.530 5.063 4.556 -0.039 0.000 0.367 153 H C -1.840 173.034 175.328 -0.757 0.000 1.206 153 H CA -0.860 54.719 56.048 -0.783 0.000 1.126 153 H CB 2.111 31.288 29.762 -0.974 0.000 1.838 153 H HN 0.652 nan 8.280 nan 0.000 0.552 154 F N 0.475 119.710 119.950 -1.192 0.000 2.711 154 F HA 0.747 5.251 4.527 -0.038 0.000 0.313 154 F C -0.080 175.135 175.800 -0.975 0.000 1.141 154 F CA 0.072 57.411 58.000 -1.102 0.000 0.941 154 F CB 1.262 39.277 39.000 -1.642 0.000 1.349 154 F HN 0.844 nan 8.300 nan 0.000 0.464 155 G N -0.108 108.517 108.800 -0.291 0.000 2.292 155 G HA2 0.094 4.032 3.960 -0.038 0.000 0.194 155 G HA3 0.094 4.032 3.960 -0.038 0.000 0.194 155 G C -1.748 173.113 174.900 -0.066 0.000 1.329 155 G CA -0.864 44.093 45.100 -0.239 0.000 1.100 155 G HN 1.116 nan 8.290 nan 0.000 0.470 156 H N 1.976 121.013 119.070 -0.054 0.000 2.848 156 H HA 0.234 4.767 4.556 -0.037 0.000 0.341 156 H C -1.379 173.950 175.328 0.001 0.000 1.060 156 H CA -0.983 55.060 56.048 -0.007 0.000 1.444 156 H CB 1.393 31.154 29.762 -0.000 0.000 1.446 156 H HN 0.145 nan 8.280 nan 0.000 0.583 157 P HA -0.246 nan 4.420 nan 0.000 0.217 157 P C 1.279 178.637 177.300 0.096 0.000 1.151 157 P CA 1.671 64.830 63.100 0.099 0.000 0.849 157 P CB 0.235 31.982 31.700 0.077 0.000 0.787 158 K N -0.717 119.743 120.400 0.100 0.000 2.228 158 K HA -0.091 4.206 4.320 -0.038 0.000 0.202 158 K C 1.848 178.516 176.600 0.114 0.000 1.051 158 K CA 0.789 57.130 56.287 0.090 0.000 0.960 158 K CB 0.023 32.562 32.500 0.066 0.000 0.743 158 K HN -0.004 nan 8.250 nan 0.000 0.458 159 E N 0.354 120.635 120.200 0.136 0.000 2.028 159 E HA -0.130 4.197 4.350 -0.038 0.000 0.190 159 E C 2.075 178.786 176.600 0.185 0.000 0.984 159 E CA 1.071 57.557 56.400 0.143 0.000 0.800 159 E CB -0.267 29.495 29.700 0.103 0.000 0.758 159 E HN 0.081 nan 8.360 nan 0.000 0.448 160 V N 1.885 121.884 119.914 0.142 0.000 2.332 160 V HA -0.246 3.852 4.120 -0.038 0.000 0.248 160 V C 2.493 178.724 176.094 0.228 0.000 1.055 160 V CA 2.025 64.443 62.300 0.196 0.000 1.038 160 V CB -0.555 31.317 31.823 0.082 0.000 0.651 160 V HN 0.191 nan 8.190 nan 0.000 0.450 161 E N 1.012 121.304 120.200 0.154 0.000 2.058 161 E HA -0.227 4.100 4.350 -0.038 0.000 0.194 161 E C 2.296 178.971 176.600 0.125 0.000 0.997 161 E CA 1.657 58.131 56.400 0.124 0.000 0.801 161 E CB -0.331 29.424 29.700 0.091 0.000 0.746 161 E HN 0.519 nan 8.360 nan 0.000 0.450 162 R N -0.992 119.589 120.500 0.137 0.000 2.120 162 R HA -0.094 4.223 4.340 -0.038 0.000 0.234 162 R C 2.310 178.702 176.300 0.153 0.000 1.123 162 R CA 1.230 57.403 56.100 0.121 0.000 0.975 162 R CB -0.511 29.858 30.300 0.115 0.000 0.866 162 R HN 0.246 nan 8.270 nan 0.000 0.446 163 F N 1.746 121.737 119.950 0.068 0.000 2.113 163 F HA -0.114 4.392 4.527 -0.036 0.000 0.297 163 F C 2.184 178.048 175.800 0.107 0.000 1.103 163 F CA 1.364 59.401 58.000 0.061 0.000 1.248 163 F CB -0.112 38.915 39.000 0.044 0.000 0.999 163 F HN -0.220 nan 8.300 nan 0.000 0.475 164 R N -0.063 120.424 120.500 -0.021 0.000 2.127 164 R HA -0.227 4.091 4.340 -0.038 0.000 0.238 164 R C 2.165 178.424 176.300 -0.069 0.000 1.134 164 R CA 1.704 57.756 56.100 -0.080 0.000 0.975 164 R CB -0.464 29.869 30.300 0.055 0.000 0.865 164 R HN 0.348 nan 8.270 nan 0.000 0.447 165 E N 0.556 120.740 120.200 -0.026 0.000 2.047 165 E HA -0.117 4.210 4.350 -0.038 0.000 0.191 165 E C 1.739 178.314 176.600 -0.043 0.000 0.987 165 E CA 1.651 58.041 56.400 -0.016 0.000 0.799 165 E CB -0.117 29.591 29.700 0.013 0.000 0.752 165 E HN 0.298 nan 8.360 nan 0.000 0.449 166 A N -0.418 122.372 122.820 -0.051 0.000 1.897 166 A HA -0.036 4.261 4.320 -0.038 0.000 0.215 166 A C 2.164 179.693 177.584 -0.091 0.000 1.181 166 A CA 1.138 53.147 52.037 -0.048 0.000 0.620 166 A CB -0.833 18.172 19.000 0.008 0.000 0.821 166 A HN 0.443 nan 8.150 nan 0.000 0.443 167 F N 0.297 120.022 119.950 -0.375 0.000 2.206 167 F HA 0.261 4.765 4.527 -0.038 0.000 0.298 167 F C 1.707 177.368 175.800 -0.231 0.000 1.090 167 F CA 1.269 59.037 58.000 -0.387 0.000 1.323 167 F CB -0.296 38.218 39.000 -0.811 0.000 1.028 167 F HN 0.528 nan 8.300 nan 0.000 0.492 168 G N 0.120 108.869 108.800 -0.086 0.000 2.531 168 G HA2 0.061 3.998 3.960 -0.038 0.000 0.274 168 G HA3 0.061 3.998 3.960 -0.038 0.000 0.274 168 G C 0.901 175.802 174.900 0.001 0.000 1.159 168 G CA 0.264 45.311 45.100 -0.090 0.000 0.969 168 G HN 1.597 nan 8.290 nan 0.000 0.554 169 G N -0.348 108.400 108.800 -0.086 0.000 2.569 169 G HA2 0.296 4.233 3.960 -0.038 0.000 0.259 169 G HA3 0.296 4.233 3.960 -0.038 0.000 0.259 169 G C 0.052 175.001 174.900 0.082 0.000 1.263 169 G CA 1.566 46.678 45.100 0.020 0.000 0.928 169 G HN 2.439 nan 8.290 nan 0.000 0.572 170 E N -0.400 119.863 120.200 0.105 0.000 2.369 170 E HA 0.660 4.987 4.350 -0.038 0.000 0.270 170 E C -0.587 176.018 176.600 0.009 0.000 0.909 170 E CA -0.855 55.573 56.400 0.045 0.000 0.775 170 E CB 2.022 31.733 29.700 0.019 0.000 1.270 170 E HN 0.514 nan 8.360 nan 0.000 0.445 171 E N 0.705 120.909 120.200 0.006 0.000 2.384 171 E HA 0.344 4.671 4.350 -0.038 0.000 0.266 171 E C -1.307 175.251 176.600 -0.069 0.000 1.012 171 E CA 0.164 56.569 56.400 0.008 0.000 0.901 171 E CB 0.995 30.722 29.700 0.044 0.000 0.967 171 E HN 0.585 nan 8.360 nan 0.000 0.435 172 A N 4.381 127.129 122.820 -0.120 0.000 2.355 172 A HA 0.776 5.073 4.320 -0.038 0.000 0.324 172 A C -0.766 176.806 177.584 -0.020 0.000 1.117 172 A CA -0.845 51.045 52.037 -0.244 0.000 0.785 172 A CB 1.053 19.651 19.000 -0.670 0.000 1.254 172 A HN 0.592 nan 8.150 nan 0.000 0.453 173 R N 0.974 121.511 120.500 0.062 0.000 2.674 173 R HA 0.613 4.931 4.340 -0.038 0.000 0.266 173 R C -2.782 173.718 176.300 0.333 0.000 1.016 173 R CA -1.963 54.261 56.100 0.207 0.000 1.062 173 R CB -0.161 30.203 30.300 0.107 0.000 1.142 173 R HN 0.427 nan 8.270 nan 0.000 0.517 174 P HA -0.037 nan 4.420 nan 0.000 0.264 174 P C -0.847 176.543 177.300 0.150 0.000 1.179 174 P CA 0.519 63.727 63.100 0.179 0.000 0.763 174 P CB 0.414 32.125 31.700 0.018 0.000 0.806 175 L N 2.552 123.853 121.223 0.130 0.000 2.334 175 L HA 0.502 4.819 4.340 -0.038 0.000 0.273 175 L C 0.188 177.046 176.870 -0.020 0.000 1.013 175 L CA -0.559 54.316 54.840 0.058 0.000 0.816 175 L CB 1.632 43.728 42.059 0.062 0.000 1.278 175 L HN 0.266 nan 8.230 nan 0.000 0.431 176 D N 2.372 122.756 120.400 -0.026 0.000 2.454 176 D HA 0.315 4.932 4.640 -0.038 0.000 0.247 176 D C -0.190 176.085 176.300 -0.043 0.000 1.129 176 D CA -0.362 53.609 54.000 -0.049 0.000 0.877 176 D CB 1.583 42.363 40.800 -0.033 0.000 1.082 176 D HN 0.196 nan 8.370 nan 0.000 0.537 177 L N 3.465 124.652 121.223 -0.061 0.000 2.628 177 L HA 0.321 4.638 4.340 -0.038 0.000 0.229 177 L C 2.220 179.133 176.870 0.071 0.000 1.137 177 L CA 0.116 54.964 54.840 0.013 0.000 0.909 177 L CB -0.262 41.823 42.059 0.043 0.000 1.137 177 L HN 0.273 nan 8.230 nan 0.000 0.470 178 R N 0.510 121.009 120.500 -0.002 0.000 2.105 178 R HA -0.151 4.166 4.340 -0.038 0.000 0.239 178 R C -0.479 175.830 176.300 0.015 0.000 1.135 178 R CA 1.432 57.538 56.100 0.010 0.000 0.967 178 R CB -1.341 28.939 30.300 -0.033 0.000 0.861 178 R HN 0.320 nan 8.270 nan 0.000 0.442 179 P HA -0.099 nan 4.420 nan 0.000 0.222 179 P C 0.446 177.696 177.300 -0.084 0.000 1.147 179 P CA 1.197 64.274 63.100 -0.038 0.000 0.790 179 P CB 0.107 31.786 31.700 -0.036 0.000 0.780 180 R N -2.165 118.255 120.500 -0.133 0.000 2.300 180 R HA 0.188 4.506 4.340 -0.038 0.000 0.199 180 R C 0.048 175.945 176.300 -0.672 0.000 0.920 180 R CA 0.442 56.320 56.100 -0.370 0.000 1.046 180 R CB 0.063 30.104 30.300 -0.433 0.000 0.984 180 R HN 0.217 nan 8.270 nan 0.000 0.493 181 F N 0.577 120.496 119.950 -0.053 0.000 2.576 181 F HA 0.277 4.782 4.527 -0.036 0.000 0.365 181 F C -1.663 174.104 175.800 -0.055 0.000 1.506 181 F CA -2.116 55.851 58.000 -0.055 0.000 1.113 181 F CB 1.386 40.330 39.000 -0.093 0.000 1.293 181 F HN -0.153 nan 8.300 nan 0.000 0.540 182 P HA -0.173 nan 4.420 nan 0.000 0.219 182 P C 1.015 178.334 177.300 0.033 0.000 1.146 182 P CA 1.386 64.502 63.100 0.026 0.000 0.808 182 P CB 0.237 31.935 31.700 -0.005 0.000 0.779 183 R N -0.502 120.028 120.500 0.050 0.000 2.334 183 R HA 0.382 4.699 4.340 -0.038 0.000 0.220 183 R C 0.712 177.042 176.300 0.050 0.000 0.917 183 R CA 0.389 56.514 56.100 0.042 0.000 1.073 183 R CB 0.124 30.447 30.300 0.038 0.000 1.056 183 R HN 0.222 nan 8.270 nan 0.000 0.506 184 G N 0.857 109.698 108.800 0.068 0.000 2.576 184 G HA2 -0.172 3.765 3.960 -0.038 0.000 0.686 184 G HA3 -0.172 3.765 3.960 -0.038 0.000 0.686 184 G C -1.398 173.523 174.900 0.036 0.000 1.242 184 G CA -1.058 44.060 45.100 0.031 0.000 0.819 184 G HN 0.077 nan 8.290 nan 0.000 0.655 185 L N 2.638 123.800 121.223 -0.103 0.000 2.389 185 L HA 0.650 4.968 4.340 -0.038 0.000 0.265 185 L C 1.125 177.950 176.870 -0.075 0.000 1.167 185 L CA 0.959 55.642 54.840 -0.263 0.000 1.045 185 L CB -0.054 41.670 42.059 -0.559 0.000 1.351 185 L HN 1.137 nan 8.230 nan 0.000 0.419 186 G N 3.488 112.304 108.800 0.027 0.000 2.583 186 G HA2 0.511 4.448 3.960 -0.038 0.000 0.280 186 G HA3 0.511 4.448 3.960 -0.038 0.000 0.280 186 G C -0.759 174.171 174.900 0.049 0.000 1.376 186 G CA -0.866 44.256 45.100 0.036 0.000 1.043 186 G HN 0.351 nan 8.290 nan 0.000 0.538 187 L N 0.175 121.357 121.223 -0.069 0.000 2.309 187 L HA 0.731 5.048 4.340 -0.038 0.000 0.282 187 L C 0.700 177.549 176.870 -0.035 0.000 1.036 187 L CA -0.121 54.650 54.840 -0.116 0.000 0.806 187 L CB 1.383 43.284 42.059 -0.263 0.000 1.220 187 L HN 0.893 nan 8.230 nan 0.000 0.429 188 G N 1.701 110.501 108.800 0.001 0.000 2.317 188 G HA2 0.108 4.045 3.960 -0.038 0.000 0.293 188 G HA3 0.108 4.045 3.960 -0.038 0.000 0.293 188 G C -1.260 173.665 174.900 0.042 0.000 1.287 188 G CA -0.709 44.404 45.100 0.023 0.000 0.850 188 G HN 0.519 nan 8.290 nan 0.000 0.515 189 E N 0.509 120.729 120.200 0.034 0.000 2.261 189 E HA 0.404 4.731 4.350 -0.038 0.000 0.308 189 E C 0.888 177.536 176.600 0.081 0.000 1.400 189 E CA 0.002 56.413 56.400 0.018 0.000 1.542 189 E CB 0.557 30.250 29.700 -0.011 0.000 1.369 189 E HN 0.633 nan 8.360 nan 0.000 0.493 190 G N 1.807 110.712 108.800 0.174 0.000 2.568 190 G HA2 0.187 4.124 3.960 -0.038 0.000 0.293 190 G HA3 0.187 4.124 3.960 -0.038 0.000 0.293 190 G C -1.637 173.486 174.900 0.370 0.000 1.347 190 G CA -0.929 44.334 45.100 0.271 0.000 1.039 190 G HN 0.082 nan 8.290 nan 0.000 0.523 191 P HA 0.163 nan 4.420 nan 0.000 0.249 191 P C -0.245 177.419 177.300 0.607 0.000 1.229 191 P CA 0.207 63.602 63.100 0.492 0.000 0.788 191 P CB 0.346 32.207 31.700 0.268 0.000 1.072 192 L N 0.987 122.653 121.223 0.739 0.000 2.385 192 L HA 0.659 4.976 4.340 -0.038 0.000 0.273 192 L C -1.686 175.717 176.870 0.887 0.000 0.990 192 L CA -0.830 54.398 54.840 0.647 0.000 0.821 192 L CB 1.558 43.942 42.059 0.541 0.000 1.279 192 L HN 0.008 nan 8.230 nan 0.000 0.412 193 W N 3.249 124.844 121.300 0.492 0.000 3.296 193 W HA 0.733 5.370 4.660 -0.039 0.000 0.314 193 W C -1.564 175.270 176.519 0.524 0.000 1.238 193 W CA -0.616 56.988 57.345 0.432 0.000 1.193 193 W CB 0.609 30.232 29.460 0.273 0.000 1.383 193 W HN 0.664 nan 8.180 nan 0.000 0.545 194 D N 0.571 121.300 120.400 0.547 0.000 2.784 194 D HA 0.339 4.956 4.640 -0.038 0.000 0.256 194 D C 0.647 176.947 176.300 -0.000 0.000 1.129 194 D CA -0.834 53.286 54.000 0.200 0.000 1.102 194 D CB 0.548 41.386 40.800 0.064 0.000 1.330 194 D HN 0.444 nan 8.370 nan 0.000 0.626 195 L N -1.002 120.048 121.223 -0.288 0.000 2.456 195 L HA 0.078 4.395 4.340 -0.038 0.000 0.224 195 L C 2.250 179.020 176.870 -0.167 0.000 1.148 195 L CA 0.851 55.531 54.840 -0.266 0.000 0.825 195 L CB -0.236 41.639 42.059 -0.307 0.000 0.937 195 L HN 0.249 nan 8.230 nan 0.000 0.450 196 R N -1.660 118.703 120.500 -0.228 0.000 2.164 196 R HA 0.224 4.541 4.340 -0.038 0.000 0.198 196 R C -0.272 175.680 176.300 -0.580 0.000 1.028 196 R CA 0.302 56.106 56.100 -0.493 0.000 1.083 196 R CB 0.567 30.393 30.300 -0.789 0.000 1.026 196 R HN 0.036 nan 8.270 nan 0.000 0.514 197 F N -0.347 119.542 119.950 -0.102 0.000 2.629 197 F HA 0.471 4.976 4.527 -0.036 0.000 0.316 197 F C -0.286 175.322 175.800 -0.320 0.000 1.081 197 F CA -1.174 56.657 58.000 -0.283 0.000 0.954 197 F CB 1.250 39.910 39.000 -0.567 0.000 1.337 197 F HN -0.331 nan 8.300 nan 0.000 0.474 198 R N 1.120 121.589 120.500 -0.051 0.000 2.393 198 R HA 0.533 4.851 4.340 -0.038 0.000 0.315 198 R C -1.854 174.384 176.300 -0.103 0.000 0.952 198 R CA -0.458 55.662 56.100 0.033 0.000 0.842 198 R CB 0.773 31.078 30.300 0.009 0.000 1.163 198 R HN 0.641 nan 8.270 nan 0.000 0.450 199 Y N 1.809 122.269 120.300 0.266 0.000 2.403 199 Y HA 0.357 4.883 4.550 -0.039 0.000 0.323 199 Y C 0.231 176.278 175.900 0.246 0.000 1.226 199 Y CA -0.385 57.790 58.100 0.125 0.000 1.235 199 Y CB 1.538 39.942 38.460 -0.093 0.000 1.248 199 Y HN 0.505 nan 8.280 nan 0.000 0.489 200 Q N 1.144 121.180 119.800 0.393 0.000 2.353 200 Q HA 0.225 4.543 4.340 -0.038 0.000 0.275 200 Q C -1.947 174.312 176.000 0.432 0.000 1.029 200 Q CA -0.996 55.066 55.803 0.432 0.000 0.848 200 Q CB 1.977 30.845 28.738 0.216 0.000 1.390 200 Q HN 0.732 nan 8.270 nan 0.000 0.401 201 D N 1.682 122.355 120.400 0.455 0.000 2.450 201 D HA 0.235 4.852 4.640 -0.038 0.000 0.247 201 D C 0.986 177.386 176.300 0.167 0.000 1.162 201 D CA 2.230 56.435 54.000 0.341 0.000 0.879 201 D CB 0.415 41.262 40.800 0.079 0.000 1.163 201 D HN 0.807 nan 8.370 nan 0.000 0.472 202 G N 2.733 111.613 108.800 0.133 0.000 2.168 202 G HA2 -0.196 3.741 3.960 -0.038 0.000 0.257 202 G HA3 -0.196 3.741 3.960 -0.038 0.000 0.257 202 G C 0.719 175.650 174.900 0.052 0.000 0.997 202 G CA 0.246 45.388 45.100 0.069 0.000 0.708 202 G HN 0.868 nan 8.290 nan 0.000 0.520 203 G N -0.379 108.462 108.800 0.069 0.000 2.636 203 G HA2 0.668 4.605 3.960 -0.038 0.000 0.246 203 G HA3 0.668 4.605 3.960 -0.038 0.000 0.246 203 G C 0.689 175.582 174.900 -0.012 0.000 1.216 203 G CA 0.484 45.604 45.100 0.033 0.000 0.854 203 G HN 1.539 nan 8.290 nan 0.000 0.572 204 A N 0.149 122.942 122.820 -0.045 0.000 2.366 204 A HA 0.557 4.854 4.320 -0.038 0.000 0.249 204 A C 0.920 178.412 177.584 -0.152 0.000 1.084 204 A CA 0.264 52.252 52.037 -0.081 0.000 0.794 204 A CB 0.520 19.470 19.000 -0.084 0.000 1.034 204 A HN 1.043 nan 8.150 nan 0.000 0.491 205 S N 1.131 116.724 115.700 -0.179 0.000 2.610 205 S HA 0.559 5.006 4.470 -0.038 0.000 0.273 205 S C -2.230 172.114 174.600 -0.427 0.000 1.274 205 S CA -1.346 56.658 58.200 -0.325 0.000 1.023 205 S CB 0.335 63.417 63.200 -0.195 0.000 0.962 205 S HN 0.629 nan 8.310 nan 0.000 0.523 206 P HA 0.268 nan 4.420 nan 0.000 0.272 206 P C -2.704 174.399 177.300 -0.328 0.000 1.223 206 P CA -1.330 61.463 63.100 -0.511 0.000 0.784 206 P CB -0.464 30.839 31.700 -0.661 0.000 0.923 207 P HA 0.279 nan 4.420 nan 0.000 0.276 207 P C -2.458 174.769 177.300 -0.122 0.000 1.243 207 P CA -1.150 61.871 63.100 -0.131 0.000 0.768 207 P CB -0.565 31.081 31.700 -0.090 0.000 0.856 208 P HA 0.325 nan 4.420 nan 0.000 0.277 208 P C -2.225 175.067 177.300 -0.012 0.000 1.240 208 P CA -1.530 61.525 63.100 -0.075 0.000 0.798 208 P CB -0.601 31.101 31.700 0.004 0.000 0.979 209 P HA 0.193 nan 4.420 nan 0.000 0.276 209 P C -2.178 175.185 177.300 0.106 0.000 1.244 209 P CA -1.641 61.492 63.100 0.054 0.000 0.801 209 P CB 0.120 31.860 31.700 0.066 0.000 1.006 210 P HA -0.240 nan 4.420 nan 0.000 0.216 210 P C 1.573 178.930 177.300 0.095 0.000 1.157 210 P CA 2.483 65.627 63.100 0.073 0.000 0.880 210 P CB -0.442 31.289 31.700 0.050 0.000 0.791 211 A N -1.799 121.089 122.820 0.113 0.000 1.940 211 A HA -0.222 4.075 4.320 -0.038 0.000 0.219 211 A C 2.076 179.721 177.584 0.101 0.000 1.176 211 A CA 1.587 53.684 52.037 0.101 0.000 0.631 211 A CB -1.787 17.282 19.000 0.115 0.000 0.814 211 A HN 0.101 nan 8.150 nan 0.000 0.446 212 F N -0.175 119.788 119.950 0.021 0.000 2.186 212 F HA -0.037 4.465 4.527 -0.042 0.000 0.299 212 F C 2.085 177.895 175.800 0.016 0.000 1.090 212 F CA 1.281 59.292 58.000 0.019 0.000 1.307 212 F CB -0.199 38.808 39.000 0.012 0.000 1.019 212 F HN 0.097 nan 8.300 nan 0.000 0.489 213 L N -0.768 120.562 121.223 0.179 0.000 2.083 213 L HA -0.210 4.107 4.340 -0.038 0.000 0.209 213 L C 2.577 179.478 176.870 0.052 0.000 1.083 213 L CA 1.169 56.070 54.840 0.102 0.000 0.752 213 L CB -0.515 41.590 42.059 0.076 0.000 0.899 213 L HN 0.030 nan 8.230 nan 0.000 0.433 214 R N 0.236 120.758 120.500 0.038 0.000 2.070 214 R HA -0.135 4.183 4.340 -0.038 0.000 0.232 214 R C 2.161 178.455 176.300 -0.010 0.000 1.138 214 R CA 1.453 57.562 56.100 0.014 0.000 0.936 214 R CB -0.509 29.799 30.300 0.013 0.000 0.839 214 R HN 0.315 nan 8.270 nan 0.000 0.429 215 L N -0.819 120.372 121.223 -0.053 0.000 2.362 215 L HA 0.101 4.419 4.340 -0.038 0.000 0.219 215 L C 1.987 178.825 176.870 -0.053 0.000 1.134 215 L CA 1.807 56.602 54.840 -0.076 0.000 0.807 215 L CB -1.376 40.589 42.059 -0.155 0.000 0.927 215 L HN 0.024 nan 8.230 nan 0.000 0.447 216 A N 1.151 123.949 122.820 -0.036 0.000 1.969 216 A HA -0.212 4.085 4.320 -0.038 0.000 0.218 216 A C 2.382 179.987 177.584 0.035 0.000 1.169 216 A CA 1.471 53.517 52.037 0.015 0.000 0.635 216 A CB -0.549 18.483 19.000 0.053 0.000 0.810 216 A HN 0.479 nan 8.150 nan 0.000 0.445 217 R N 0.074 120.589 120.500 0.025 0.000 2.152 217 R HA -0.050 4.268 4.340 -0.038 0.000 0.232 217 R C 0.989 177.305 176.300 0.027 0.000 1.117 217 R CA 1.589 57.705 56.100 0.027 0.000 0.981 217 R CB -0.756 29.556 30.300 0.020 0.000 0.870 217 R HN 0.502 nan 8.270 nan 0.000 0.451 218 V N -2.426 117.501 119.914 0.022 0.000 3.547 218 V HA 0.647 4.745 4.120 -0.038 0.000 0.289 218 V C -0.026 176.092 176.094 0.041 0.000 1.226 218 V CA -0.977 61.337 62.300 0.023 0.000 0.966 218 V CB 0.510 32.339 31.823 0.011 0.000 1.255 218 V HN 0.431 nan 8.190 nan 0.000 0.466 219 L N 0.000 121.244 121.223 0.036 0.000 2.949 219 L HA 0.000 4.317 4.340 -0.038 0.000 0.249 219 L CA 0.000 54.872 54.840 0.054 0.000 0.813 219 L CB 0.000 42.115 42.059 0.094 0.000 0.961 219 L HN 0.000 nan 8.230 nan 0.000 0.502