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 1wx0_1_H DATA FIRST_RESID 1 DATA SEQUENCE MELYLDTASL EEIREIAAWG VLSGVTTNPT LVAKAFAAKG EALTEEAFAA DATA SEQUENCE HLRAICETVG GPVSAEVTAL EAEAMVAEGR RLAAIHPNIV VKLPTTEEGL DATA SEQUENCE KACKRLSAEG IKVNMTLIFS ANQALLAARA GASYVSPFLG RVDDISWDGG DATA SEQUENCE ELLREIVEMI QVQDLPVKVI AASIRHPRHV TEAALLGADI ATMPHAVFKQ DATA SEQUENCE LLKHPLTDIG L 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 0.000 176.331 176.300 0.052 0.000 1.140 1 M CA 0.000 55.316 55.300 0.026 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 E N 4.488 124.731 120.200 0.072 0.000 2.354 2 E HA 0.453 4.803 4.350 0.000 0.000 0.269 2 E C -1.192 175.505 176.600 0.162 0.000 1.036 2 E CA -0.266 56.221 56.400 0.145 0.000 0.876 2 E CB 1.029 30.856 29.700 0.212 0.000 1.009 2 E HN 0.513 nan 8.360 nan 0.000 0.416 3 L N 3.419 124.798 121.223 0.260 0.000 2.296 3 L HA 0.429 4.769 4.340 0.000 0.000 0.286 3 L C -0.792 176.407 176.870 0.548 0.000 1.023 3 L CA -0.863 54.154 54.840 0.294 0.000 0.812 3 L CB 0.275 42.482 42.059 0.246 0.000 1.223 3 L HN 0.441 nan 8.230 nan 0.000 0.421 4 Y N 2.598 122.987 120.300 0.148 0.000 2.587 4 Y HA 0.595 5.145 4.550 0.000 0.000 0.337 4 Y C -0.148 175.867 175.900 0.193 0.000 1.065 4 Y CA -1.192 56.979 58.100 0.118 0.000 1.126 4 Y CB 1.953 40.417 38.460 0.008 0.000 1.279 4 Y HN 0.361 nan 8.280 nan 0.000 0.489 5 L N 1.630 122.996 121.223 0.238 0.000 2.322 5 L HA 0.317 4.657 4.340 0.000 0.000 0.281 5 L C -0.800 176.132 176.870 0.103 0.000 1.014 5 L CA -0.646 54.290 54.840 0.160 0.000 0.815 5 L CB 1.450 43.511 42.059 0.003 0.000 1.247 5 L HN 0.624 nan 8.230 nan 0.000 0.421 6 D N 2.225 122.679 120.400 0.090 0.000 2.524 6 D HA 0.319 4.959 4.640 0.000 0.000 0.222 6 D C -0.423 175.904 176.300 0.044 0.000 1.142 6 D CA 0.263 54.292 54.000 0.048 0.000 0.973 6 D CB 0.576 41.380 40.800 0.007 0.000 1.025 6 D HN 0.417 nan 8.370 nan 0.000 0.519 7 T N 0.749 115.324 114.554 0.035 0.000 2.693 7 T HA 0.603 4.953 4.350 0.000 0.000 0.304 7 T C -0.711 174.011 174.700 0.037 0.000 1.471 7 T CA -0.001 62.119 62.100 0.033 0.000 0.993 7 T CB 0.993 69.870 68.868 0.016 0.000 1.554 7 T HN 0.055 nan 8.240 nan 0.000 0.496 8 A N 0.714 123.572 122.820 0.063 0.000 2.551 8 A HA 0.541 4.861 4.320 0.000 0.000 0.252 8 A C 0.679 178.360 177.584 0.161 0.000 1.199 8 A CA 0.336 52.459 52.037 0.143 0.000 0.972 8 A CB 0.187 19.306 19.000 0.199 0.000 1.153 8 A HN 0.682 nan 8.150 nan 0.000 0.559 9 S N 0.710 116.432 115.700 0.036 0.000 2.422 9 S HA 0.381 4.851 4.470 0.000 0.000 0.283 9 S C 1.145 175.694 174.600 -0.084 0.000 1.163 9 S CA -0.518 57.671 58.200 -0.019 0.000 1.054 9 S CB -0.198 62.957 63.200 -0.075 0.000 0.967 9 S HN 0.393 nan 8.310 nan 0.000 0.499 10 L N 4.150 125.320 121.223 -0.090 0.000 2.083 10 L HA -0.098 4.242 4.340 0.000 0.000 0.209 10 L C 2.655 179.436 176.870 -0.150 0.000 1.083 10 L CA 1.631 56.379 54.840 -0.154 0.000 0.752 10 L CB -0.390 41.569 42.059 -0.167 0.000 0.899 10 L HN 0.769 nan 8.230 nan 0.000 0.433 11 E N 0.676 120.794 120.200 -0.136 0.000 2.023 11 E HA -0.268 4.082 4.350 0.000 0.000 0.196 11 E C 1.947 178.428 176.600 -0.199 0.000 1.003 11 E CA 1.680 57.992 56.400 -0.147 0.000 0.809 11 E CB -0.012 29.606 29.700 -0.136 0.000 0.755 11 E HN 0.509 nan 8.360 nan 0.000 0.449 12 E N 0.368 120.414 120.200 -0.257 0.000 2.058 12 E HA -0.197 4.153 4.350 0.000 0.000 0.194 12 E C 2.324 178.776 176.600 -0.247 0.000 0.997 12 E CA 1.393 57.581 56.400 -0.354 0.000 0.801 12 E CB -0.190 29.274 29.700 -0.393 0.000 0.746 12 E HN 0.402 nan 8.360 nan 0.000 0.450 13 I N 0.898 121.341 120.570 -0.213 0.000 2.208 13 I HA -0.302 3.868 4.170 0.000 0.000 0.245 13 I C 2.616 178.588 176.117 -0.242 0.000 1.097 13 I CA 1.129 62.294 61.300 -0.225 0.000 1.363 13 I CB -0.246 37.635 38.000 -0.199 0.000 1.051 13 I HN 0.064 nan 8.210 nan 0.000 0.413 14 R N 0.364 120.742 120.500 -0.202 0.000 2.073 14 R HA -0.225 4.115 4.340 0.000 0.000 0.234 14 R C 2.223 178.412 176.300 -0.186 0.000 1.134 14 R CA 1.731 57.728 56.100 -0.172 0.000 0.952 14 R CB -0.477 29.744 30.300 -0.132 0.000 0.850 14 R HN 0.481 nan 8.270 nan 0.000 0.433 15 E N 0.599 120.676 120.200 -0.206 0.000 2.058 15 E HA -0.193 4.157 4.350 0.000 0.000 0.194 15 E C 1.922 178.220 176.600 -0.503 0.000 0.997 15 E CA 1.173 57.445 56.400 -0.214 0.000 0.801 15 E CB 0.117 29.735 29.700 -0.137 0.000 0.746 15 E HN 0.118 nan 8.360 nan 0.000 0.450 16 I N 1.241 121.385 120.570 -0.710 0.000 2.252 16 I HA -0.171 3.999 4.170 0.000 0.000 0.245 16 I C 2.638 178.384 176.117 -0.619 0.000 1.102 16 I CA 1.207 61.836 61.300 -1.119 0.000 1.385 16 I CB -1.755 35.547 38.000 -1.162 0.000 1.064 16 I HN 0.154 nan 8.210 nan 0.000 0.414 17 A N 1.149 123.737 122.820 -0.387 0.000 1.948 17 A HA -0.191 4.129 4.320 0.000 0.000 0.220 17 A C 2.499 180.020 177.584 -0.105 0.000 1.177 17 A CA 2.181 54.088 52.037 -0.216 0.000 0.636 17 A CB -0.737 18.155 19.000 -0.180 0.000 0.815 17 A HN 0.439 nan 8.150 nan 0.000 0.449 18 A N -1.940 120.833 122.820 -0.078 0.000 2.066 18 A HA -0.019 4.301 4.320 0.000 0.000 0.218 18 A C 1.724 179.438 177.584 0.217 0.000 1.157 18 A CA 1.091 53.163 52.037 0.059 0.000 0.670 18 A CB -0.666 18.383 19.000 0.081 0.000 0.804 18 A HN 0.727 nan 8.150 nan 0.000 0.453 19 W N -0.716 120.553 121.300 -0.051 0.000 2.595 19 W HA 0.259 4.919 4.660 0.000 0.000 0.257 19 W C 1.711 178.224 176.519 -0.010 0.000 1.267 19 W CA 0.529 57.859 57.345 -0.024 0.000 1.300 19 W CB -0.988 28.459 29.460 -0.022 0.000 1.120 19 W HN 0.611 nan 8.180 nan 0.000 0.618 20 G N 0.048 108.960 108.800 0.186 0.000 2.137 20 G HA2 -0.242 3.718 3.960 0.000 0.000 0.237 20 G HA3 -0.242 3.718 3.960 0.000 0.000 0.237 20 G C 0.437 175.410 174.900 0.122 0.000 1.002 20 G CA 0.455 45.621 45.100 0.110 0.000 0.702 20 G HN 0.674 nan 8.290 nan 0.000 0.515 21 V N -2.936 117.070 119.914 0.153 0.000 3.253 21 V HA 0.723 4.843 4.120 0.000 0.000 0.320 21 V C 0.448 176.646 176.094 0.172 0.000 1.442 21 V CA 0.013 62.431 62.300 0.196 0.000 1.097 21 V CB 0.739 32.763 31.823 0.336 0.000 1.008 21 V HN 0.630 nan 8.190 nan 0.000 0.463 22 L N 1.257 122.497 121.223 0.029 0.000 2.257 22 L HA 0.634 4.974 4.340 0.000 0.000 0.290 22 L C 1.012 177.852 176.870 -0.050 0.000 1.044 22 L CA 0.781 55.597 54.840 -0.040 0.000 0.810 22 L CB 1.553 43.486 42.059 -0.210 0.000 1.193 22 L HN 0.185 nan 8.230 nan 0.000 0.425 23 S N 2.617 118.301 115.700 -0.026 0.000 2.503 23 S HA 0.591 5.061 4.470 0.000 0.000 0.215 23 S C 0.544 174.860 174.600 -0.473 0.000 1.003 23 S CA 0.304 58.450 58.200 -0.091 0.000 0.910 23 S CB 0.347 63.634 63.200 0.146 0.000 0.790 23 S HN 0.902 nan 8.310 nan 0.000 0.514 24 G N 0.175 108.428 108.800 -0.911 0.000 2.430 24 G HA2 0.521 4.481 3.960 0.000 0.000 0.300 24 G HA3 0.521 4.481 3.960 0.000 0.000 0.300 24 G C -2.079 172.272 174.900 -0.915 0.000 1.330 24 G CA -0.505 43.798 45.100 -1.327 0.000 0.813 24 G HN 0.066 nan 8.290 nan 0.000 0.487 25 V N 0.159 119.752 119.914 -0.536 0.000 2.888 25 V HA 0.818 4.938 4.120 0.000 0.000 0.309 25 V C -0.123 175.969 176.094 -0.003 0.000 1.114 25 V CA -0.325 61.878 62.300 -0.162 0.000 0.940 25 V CB 2.132 33.861 31.823 -0.158 0.000 1.021 25 V HN 1.354 nan 8.190 nan 0.000 0.426 26 T N -0.363 114.231 114.554 0.068 0.000 2.863 26 T HA 0.873 5.223 4.350 0.000 0.000 0.285 26 T C -0.337 174.388 174.700 0.042 0.000 1.009 26 T CA -0.406 61.730 62.100 0.060 0.000 0.989 26 T CB 1.922 70.825 68.868 0.059 0.000 1.004 26 T HN 1.012 nan 8.240 nan 0.000 0.455 27 T N -0.250 114.334 114.554 0.051 0.000 2.838 27 T HA 0.836 5.186 4.350 0.000 0.000 0.292 27 T C -1.153 173.601 174.700 0.091 0.000 1.113 27 T CA -0.929 61.214 62.100 0.072 0.000 1.008 27 T CB 1.744 70.665 68.868 0.089 0.000 1.259 27 T HN 1.050 nan 8.240 nan 0.000 0.520 28 N N -1.482 117.282 118.700 0.106 0.000 2.927 28 N HA 0.513 5.253 4.740 0.000 0.000 0.248 28 N C -2.816 172.761 175.510 0.111 0.000 1.443 28 N CA -1.752 51.362 53.050 0.107 0.000 0.870 28 N CB 0.736 39.280 38.487 0.094 0.000 1.444 28 N HN 0.262 nan 8.380 nan 0.000 0.519 29 P HA -0.147 nan 4.420 nan 0.000 0.216 29 P C 0.718 178.044 177.300 0.043 0.000 1.150 29 P CA 1.854 64.982 63.100 0.046 0.000 0.843 29 P CB 0.061 31.760 31.700 -0.001 0.000 0.787 30 T N -0.231 114.353 114.554 0.050 0.000 2.639 30 T HA -0.101 4.249 4.350 0.000 0.000 0.261 30 T C 1.769 176.506 174.700 0.062 0.000 1.053 30 T CA 1.113 63.241 62.100 0.047 0.000 1.158 30 T CB -1.088 67.809 68.868 0.050 0.000 0.863 30 T HN 0.058 nan 8.240 nan 0.000 0.413 31 L N 1.681 122.949 121.223 0.074 0.000 2.129 31 L HA -0.123 4.217 4.340 0.000 0.000 0.212 31 L C 2.764 179.699 176.870 0.109 0.000 1.087 31 L CA 1.058 55.947 54.840 0.082 0.000 0.757 31 L CB -0.903 41.204 42.059 0.079 0.000 0.896 31 L HN 0.283 nan 8.230 nan 0.000 0.434 32 V N -3.571 116.424 119.914 0.136 0.000 2.591 32 V HA 0.023 4.143 4.120 0.000 0.000 0.249 32 V C 2.484 178.698 176.094 0.199 0.000 1.053 32 V CA 1.224 63.640 62.300 0.195 0.000 1.068 32 V CB -0.623 31.356 31.823 0.259 0.000 0.689 32 V HN 0.248 nan 8.190 nan 0.000 0.462 33 A N 0.653 123.532 122.820 0.098 0.000 1.898 33 A HA -0.096 4.224 4.320 0.000 0.000 0.216 33 A C 2.319 179.966 177.584 0.105 0.000 1.181 33 A CA 1.916 53.992 52.037 0.065 0.000 0.620 33 A CB -0.524 18.485 19.000 0.015 0.000 0.819 33 A HN 0.574 nan 8.150 nan 0.000 0.442 34 K N -0.297 120.153 120.400 0.084 0.000 2.148 34 K HA -0.003 4.317 4.320 0.000 0.000 0.204 34 K C 2.270 178.907 176.600 0.061 0.000 1.050 34 K CA 0.922 57.247 56.287 0.063 0.000 0.942 34 K CB -0.259 32.270 32.500 0.048 0.000 0.724 34 K HN 0.445 nan 8.250 nan 0.000 0.446 35 A N 0.814 123.680 122.820 0.076 0.000 1.877 35 A HA -0.131 4.189 4.320 0.000 0.000 0.216 35 A C 1.939 179.479 177.584 -0.072 0.000 1.186 35 A CA 1.230 53.265 52.037 -0.004 0.000 0.620 35 A CB -0.717 18.263 19.000 -0.032 0.000 0.822 35 A HN 0.193 nan 8.150 nan 0.000 0.443 36 F N 0.122 120.002 119.950 -0.116 0.000 2.146 36 F HA -0.078 4.449 4.527 0.000 0.000 0.298 36 F C 2.826 178.596 175.800 -0.049 0.000 1.096 36 F CA 0.997 58.940 58.000 -0.094 0.000 1.275 36 F CB -0.299 38.648 39.000 -0.087 0.000 1.008 36 F HN 0.271 nan 8.300 nan 0.000 0.480 37 A N 0.244 123.150 122.820 0.142 0.000 1.865 37 A HA -0.193 4.127 4.320 0.000 0.000 0.217 37 A C 2.370 179.971 177.584 0.029 0.000 1.191 37 A CA 1.967 54.048 52.037 0.073 0.000 0.623 37 A CB -1.423 17.610 19.000 0.055 0.000 0.826 37 A HN 0.322 nan 8.150 nan 0.000 0.444 38 A N -1.146 121.680 122.820 0.010 0.000 2.024 38 A HA -0.125 4.195 4.320 0.000 0.000 0.220 38 A C 1.941 179.505 177.584 -0.033 0.000 1.164 38 A CA 2.258 54.288 52.037 -0.013 0.000 0.643 38 A CB -0.259 18.727 19.000 -0.022 0.000 0.806 38 A HN 0.369 nan 8.150 nan 0.000 0.451 39 K N -0.725 119.642 120.400 -0.055 0.000 2.397 39 K HA 0.281 4.601 4.320 0.000 0.000 0.202 39 K C 0.834 177.409 176.600 -0.043 0.000 1.022 39 K CA 0.463 56.702 56.287 -0.079 0.000 1.141 39 K CB -0.685 31.713 32.500 -0.169 0.000 0.857 39 K HN 0.561 nan 8.250 nan 0.000 0.514 40 G N 1.359 110.156 108.800 -0.005 0.000 2.390 40 G HA2 -0.333 3.627 3.960 0.000 0.000 0.299 40 G HA3 -0.333 3.627 3.960 0.000 0.000 0.299 40 G C -0.359 174.562 174.900 0.035 0.000 1.002 40 G CA 0.969 46.080 45.100 0.018 0.000 0.979 40 G HN 0.488 nan 8.290 nan 0.000 0.513 41 E N -0.244 119.997 120.200 0.069 0.000 2.199 41 E HA 0.678 5.028 4.350 0.000 0.000 0.269 41 E C 0.509 177.273 176.600 0.273 0.000 0.899 41 E CA -0.491 55.988 56.400 0.132 0.000 0.772 41 E CB 1.158 30.890 29.700 0.054 0.000 1.155 41 E HN 0.630 nan 8.360 nan 0.000 0.408 42 A N 3.870 126.802 122.820 0.185 0.000 2.477 42 A HA 0.163 4.483 4.320 0.000 0.000 0.246 42 A C -0.325 177.320 177.584 0.101 0.000 1.078 42 A CA -0.330 51.777 52.037 0.117 0.000 0.770 42 A CB 0.206 19.240 19.000 0.057 0.000 1.011 42 A HN 0.562 nan 8.150 nan 0.000 0.494 43 L N 3.717 124.861 121.223 -0.132 0.000 2.401 43 L HA 0.312 4.652 4.340 0.000 0.000 0.283 43 L C 0.709 177.419 176.870 -0.265 0.000 1.151 43 L CA 0.744 55.275 54.840 -0.515 0.000 0.942 43 L CB -0.209 41.438 42.059 -0.687 0.000 1.283 43 L HN 0.786 nan 8.230 nan 0.000 0.442 44 T N 1.328 115.810 114.554 -0.120 0.000 2.897 44 T HA 0.173 4.523 4.350 0.000 0.000 0.278 44 T C 0.974 175.666 174.700 -0.014 0.000 0.981 44 T CA -0.240 61.832 62.100 -0.046 0.000 0.973 44 T CB 1.181 70.062 68.868 0.022 0.000 1.092 44 T HN 0.749 nan 8.240 nan 0.000 0.543 45 E N -0.197 120.006 120.200 0.005 0.000 2.208 45 E HA -0.073 4.277 4.350 0.000 0.000 0.193 45 E C 1.575 178.255 176.600 0.133 0.000 0.988 45 E CA 0.895 57.325 56.400 0.051 0.000 0.828 45 E CB 0.136 29.847 29.700 0.018 0.000 0.763 45 E HN 0.587 nan 8.360 nan 0.000 0.478 46 E N -0.241 120.022 120.200 0.106 0.000 2.122 46 E HA 0.041 4.391 4.350 0.000 0.000 0.190 46 E C 1.637 178.329 176.600 0.154 0.000 0.977 46 E CA 1.039 57.508 56.400 0.114 0.000 0.820 46 E CB -0.069 29.679 29.700 0.080 0.000 0.770 46 E HN 0.289 nan 8.360 nan 0.000 0.462 47 A N 0.044 122.978 122.820 0.189 0.000 1.897 47 A HA -0.099 4.221 4.320 0.000 0.000 0.215 47 A C 2.098 179.917 177.584 0.392 0.000 1.181 47 A CA 1.153 53.366 52.037 0.292 0.000 0.620 47 A CB -0.880 18.366 19.000 0.409 0.000 0.821 47 A HN 0.422 nan 8.150 nan 0.000 0.443 48 F N 1.337 121.367 119.950 0.134 0.000 2.065 48 F HA -0.184 4.343 4.527 0.000 0.000 0.298 48 F C 2.513 178.411 175.800 0.164 0.000 1.112 48 F CA 1.440 59.504 58.000 0.106 0.000 1.212 48 F CB -0.641 38.330 39.000 -0.050 0.000 0.975 48 F HN 0.249 nan 8.300 nan 0.000 0.476 49 A N 0.456 123.334 122.820 0.097 0.000 1.883 49 A HA -0.092 4.228 4.320 0.000 0.000 0.217 49 A C 2.437 180.005 177.584 -0.027 0.000 1.186 49 A CA 2.144 54.167 52.037 -0.023 0.000 0.624 49 A CB -1.676 17.378 19.000 0.090 0.000 0.822 49 A HN 0.573 nan 8.150 nan 0.000 0.444 50 A N -1.232 121.622 122.820 0.057 0.000 1.933 50 A HA -0.185 4.135 4.320 0.000 0.000 0.218 50 A C 2.019 179.615 177.584 0.020 0.000 1.175 50 A CA 2.143 54.207 52.037 0.045 0.000 0.628 50 A CB -0.854 18.192 19.000 0.076 0.000 0.814 50 A HN 0.774 nan 8.150 nan 0.000 0.444 51 H N -0.393 118.660 119.070 -0.027 0.000 2.357 51 H HA 0.039 4.596 4.556 0.000 0.000 0.301 51 H C 1.797 177.038 175.328 -0.145 0.000 1.082 51 H CA 1.804 57.816 56.048 -0.060 0.000 1.342 51 H CB -0.171 29.634 29.762 0.072 0.000 1.389 51 H HN 0.362 nan 8.280 nan 0.000 0.511 52 L N -0.316 120.805 121.223 -0.171 0.000 2.046 52 L HA -0.158 4.182 4.340 0.000 0.000 0.208 52 L C 2.734 179.448 176.870 -0.260 0.000 1.077 52 L CA 1.344 56.028 54.840 -0.260 0.000 0.747 52 L CB -0.313 41.537 42.059 -0.348 0.000 0.896 52 L HN 0.247 nan 8.230 nan 0.000 0.432 53 R N -0.344 120.041 120.500 -0.191 0.000 2.091 53 R HA -0.177 4.163 4.340 0.000 0.000 0.238 53 R C 2.386 178.543 176.300 -0.239 0.000 1.136 53 R CA 1.532 57.524 56.100 -0.180 0.000 0.959 53 R CB -0.370 29.911 30.300 -0.032 0.000 0.856 53 R HN 0.380 nan 8.270 nan 0.000 0.437 54 A N 0.750 123.438 122.820 -0.220 0.000 1.908 54 A HA -0.174 4.146 4.320 0.000 0.000 0.218 54 A C 2.112 179.520 177.584 -0.294 0.000 1.181 54 A CA 1.441 53.334 52.037 -0.239 0.000 0.627 54 A CB -0.550 18.293 19.000 -0.263 0.000 0.818 54 A HN 0.281 nan 8.150 nan 0.000 0.445 55 I N -0.680 119.673 120.570 -0.361 0.000 2.252 55 I HA -0.308 3.862 4.170 0.000 0.000 0.245 55 I C 2.503 178.439 176.117 -0.300 0.000 1.102 55 I CA 1.080 62.184 61.300 -0.327 0.000 1.385 55 I CB -0.563 37.251 38.000 -0.309 0.000 1.064 55 I HN 0.380 nan 8.210 nan 0.000 0.414 56 C N 0.761 119.840 119.300 -0.369 0.000 2.429 56 C HA -0.124 4.336 4.460 0.000 0.000 0.277 56 C C 2.733 177.509 174.990 -0.356 0.000 1.262 56 C CA 0.694 59.435 59.018 -0.462 0.000 1.733 56 C CB -0.944 26.213 27.740 -0.972 0.000 2.010 56 C HN 0.490 nan 8.230 nan 0.000 0.483 57 E N 0.582 120.601 120.200 -0.301 0.000 2.106 57 E HA -0.116 4.234 4.350 0.000 0.000 0.192 57 E C 2.159 178.675 176.600 -0.139 0.000 0.984 57 E CA 1.531 57.835 56.400 -0.159 0.000 0.806 57 E CB -0.763 28.871 29.700 -0.109 0.000 0.750 57 E HN 0.646 nan 8.360 nan 0.000 0.458 58 T N 1.226 115.678 114.554 -0.171 0.000 2.701 58 T HA -0.101 4.249 4.350 0.000 0.000 0.263 58 T C 2.060 176.669 174.700 -0.152 0.000 1.040 58 T CA 1.360 63.368 62.100 -0.154 0.000 1.147 58 T CB -0.423 68.339 68.868 -0.178 0.000 0.865 58 T HN 0.059 nan 8.240 nan 0.000 0.426 59 V N 0.837 120.642 119.914 -0.181 0.000 2.453 59 V HA 0.224 4.344 4.120 0.000 0.000 0.247 59 V C 1.706 177.714 176.094 -0.144 0.000 1.048 59 V CA 1.817 64.009 62.300 -0.180 0.000 1.049 59 V CB -1.011 30.674 31.823 -0.230 0.000 0.672 59 V HN 0.807 nan 8.190 nan 0.000 0.457 60 G N -0.510 108.210 108.800 -0.134 0.000 2.198 60 G HA2 -0.088 3.872 3.960 0.000 0.000 0.260 60 G HA3 -0.088 3.872 3.960 0.000 0.000 0.260 60 G C 0.422 175.277 174.900 -0.075 0.000 1.025 60 G CA 0.537 45.587 45.100 -0.083 0.000 0.769 60 G HN 1.444 nan 8.290 nan 0.000 0.507 61 G N -1.023 107.704 108.800 -0.120 0.000 2.921 61 G HA2 0.853 4.813 3.960 0.000 0.000 0.291 61 G HA3 0.853 4.813 3.960 0.000 0.000 0.291 61 G C -2.967 171.855 174.900 -0.131 0.000 1.370 61 G CA -0.518 44.512 45.100 -0.117 0.000 0.847 61 G HN 0.230 nan 8.290 nan 0.000 0.532 62 P HA 0.315 nan 4.420 nan 0.000 0.268 62 P C -0.690 176.518 177.300 -0.153 0.000 1.205 62 P CA -0.029 63.028 63.100 -0.071 0.000 0.771 62 P CB 1.556 33.269 31.700 0.022 0.000 0.858 63 V N 2.776 122.633 119.914 -0.095 0.000 2.443 63 V HA 0.191 4.311 4.120 0.000 0.000 0.293 63 V C 0.391 176.462 176.094 -0.039 0.000 1.021 63 V CA -0.437 61.802 62.300 -0.101 0.000 0.848 63 V CB 1.588 33.330 31.823 -0.136 0.000 0.998 63 V HN 0.478 nan 8.190 nan 0.000 0.424 64 S N 3.639 119.329 115.700 -0.017 0.000 2.523 64 S HA 0.732 5.202 4.470 0.000 0.000 0.275 64 S C 0.228 174.849 174.600 0.034 0.000 1.281 64 S CA -0.250 57.956 58.200 0.010 0.000 1.050 64 S CB 1.204 64.408 63.200 0.008 0.000 0.937 64 S HN 1.047 nan 8.310 nan 0.000 0.492 65 A N 3.072 125.926 122.820 0.058 0.000 2.343 65 A HA 0.590 4.910 4.320 0.000 0.000 0.316 65 A C -0.434 177.218 177.584 0.112 0.000 1.104 65 A CA -0.737 51.360 52.037 0.100 0.000 0.768 65 A CB 0.880 19.945 19.000 0.109 0.000 1.213 65 A HN 0.760 nan 8.150 nan 0.000 0.456 66 E N 1.589 121.866 120.200 0.127 0.000 2.227 66 E HA 0.452 4.802 4.350 0.000 0.000 0.282 66 E C 0.082 176.736 176.600 0.089 0.000 1.015 66 E CA -0.584 55.877 56.400 0.100 0.000 0.823 66 E CB 1.130 30.886 29.700 0.094 0.000 1.081 66 E HN 0.730 nan 8.360 nan 0.000 0.396 67 V N 2.128 122.082 119.914 0.067 0.000 2.953 67 V HA 0.274 4.394 4.120 0.000 0.000 0.304 67 V C 0.406 176.514 176.094 0.024 0.000 1.073 67 V CA 0.010 62.337 62.300 0.045 0.000 1.064 67 V CB 1.583 33.430 31.823 0.040 0.000 1.047 67 V HN 0.823 nan 8.190 nan 0.000 0.478 68 T N 1.501 116.056 114.554 0.001 0.000 2.978 68 T HA 0.438 4.788 4.350 0.000 0.000 0.248 68 T C 1.043 175.739 174.700 -0.008 0.000 1.018 68 T CA 0.611 62.705 62.100 -0.011 0.000 1.026 68 T CB 0.204 69.048 68.868 -0.040 0.000 1.032 68 T HN 1.249 nan 8.240 nan 0.000 0.485 69 A N 0.957 123.774 122.820 -0.006 0.000 2.475 69 A HA 0.419 4.739 4.320 0.000 0.000 0.239 69 A C 1.019 178.604 177.584 0.001 0.000 1.087 69 A CA 0.230 52.265 52.037 -0.004 0.000 0.779 69 A CB 0.058 19.057 19.000 -0.002 0.000 1.036 69 A HN 0.438 nan 8.150 nan 0.000 0.506 70 L N -0.759 120.465 121.223 0.000 0.000 2.577 70 L HA 0.186 4.526 4.340 0.000 0.000 0.225 70 L C 0.846 177.718 176.870 0.004 0.000 1.053 70 L CA 0.100 54.941 54.840 0.003 0.000 0.866 70 L CB -0.169 41.890 42.059 -0.000 0.000 1.132 70 L HN 0.601 nan 8.230 nan 0.000 0.486 71 E N 0.636 120.837 120.200 0.003 0.000 2.331 71 E HA 0.199 4.549 4.350 0.000 0.000 0.272 71 E C 0.674 177.277 176.600 0.006 0.000 1.036 71 E CA 0.415 56.817 56.400 0.004 0.000 0.864 71 E CB 1.961 31.662 29.700 0.002 0.000 1.035 71 E HN 0.126 nan 8.360 nan 0.000 0.408 72 A N 3.875 126.699 122.820 0.007 0.000 1.869 72 A HA -0.284 4.036 4.320 0.000 0.000 0.218 72 A C 1.961 179.551 177.584 0.010 0.000 1.203 72 A CA 2.283 54.326 52.037 0.010 0.000 0.638 72 A CB -0.464 18.541 19.000 0.009 0.000 0.831 72 A HN 0.780 nan 8.150 nan 0.000 0.450 73 E N -0.659 119.546 120.200 0.008 0.000 2.118 73 E HA -0.113 4.237 4.350 0.000 0.000 0.195 73 E C 2.102 178.707 176.600 0.008 0.000 0.992 73 E CA 1.194 57.599 56.400 0.008 0.000 0.804 73 E CB -0.260 29.443 29.700 0.006 0.000 0.741 73 E HN 0.587 nan 8.360 nan 0.000 0.458 74 A N 0.237 123.061 122.820 0.006 0.000 1.929 74 A HA -0.135 4.185 4.320 0.000 0.000 0.216 74 A C 2.122 179.711 177.584 0.009 0.000 1.176 74 A CA 1.262 53.302 52.037 0.005 0.000 0.628 74 A CB -0.383 18.618 19.000 0.001 0.000 0.816 74 A HN 0.249 nan 8.150 nan 0.000 0.444 75 M N -0.541 119.066 119.600 0.012 0.000 2.159 75 M HA -0.136 4.344 4.480 0.000 0.000 0.263 75 M C 2.051 178.364 176.300 0.023 0.000 1.063 75 M CA 1.367 56.678 55.300 0.018 0.000 1.110 75 M CB -0.502 32.109 32.600 0.019 0.000 1.374 75 M HN 0.253 nan 8.290 nan 0.000 0.411 76 V N 0.402 120.328 119.914 0.020 0.000 2.307 76 V HA -0.227 3.893 4.120 0.000 0.000 0.245 76 V C 2.686 178.794 176.094 0.023 0.000 1.045 76 V CA 1.921 64.235 62.300 0.023 0.000 1.024 76 V CB -1.327 30.507 31.823 0.018 0.000 0.651 76 V HN 0.501 nan 8.190 nan 0.000 0.449 77 A N 0.167 122.998 122.820 0.019 0.000 1.851 77 A HA -0.321 3.999 4.320 0.000 0.000 0.216 77 A C 2.308 179.907 177.584 0.024 0.000 1.195 77 A CA 2.263 54.311 52.037 0.018 0.000 0.622 77 A CB -0.662 18.345 19.000 0.012 0.000 0.831 77 A HN 0.644 nan 8.150 nan 0.000 0.444 78 E N -0.546 119.668 120.200 0.023 0.000 2.153 78 E HA -0.094 4.256 4.350 0.000 0.000 0.194 78 E C 1.976 178.604 176.600 0.048 0.000 0.988 78 E CA 1.113 57.531 56.400 0.030 0.000 0.811 78 E CB -0.495 29.217 29.700 0.020 0.000 0.746 78 E HN 0.502 nan 8.360 nan 0.000 0.466 79 G N 0.692 109.518 108.800 0.044 0.000 2.418 79 G HA2 -0.271 3.689 3.960 0.000 0.000 0.217 79 G HA3 -0.271 3.689 3.960 0.000 0.000 0.217 79 G C 1.643 176.575 174.900 0.053 0.000 1.158 79 G CA 0.765 45.896 45.100 0.052 0.000 0.771 79 G HN 0.183 nan 8.290 nan 0.000 0.545 80 R N -0.206 120.321 120.500 0.044 0.000 2.075 80 R HA 0.099 4.439 4.340 0.000 0.000 0.232 80 R C 2.816 179.145 176.300 0.048 0.000 1.126 80 R CA 0.924 57.048 56.100 0.041 0.000 0.963 80 R CB -0.250 30.069 30.300 0.031 0.000 0.858 80 R HN 0.234 nan 8.270 nan 0.000 0.435 81 R N 0.543 121.074 120.500 0.052 0.000 2.080 81 R HA -0.125 4.215 4.340 0.000 0.000 0.236 81 R C 2.342 178.694 176.300 0.087 0.000 1.137 81 R CA 1.475 57.614 56.100 0.064 0.000 0.943 81 R CB -0.518 29.820 30.300 0.064 0.000 0.846 81 R HN 0.188 nan 8.270 nan 0.000 0.431 82 L N 0.021 121.305 121.223 0.102 0.000 1.989 82 L HA -0.225 4.115 4.340 0.000 0.000 0.211 82 L C 2.697 179.621 176.870 0.089 0.000 1.071 82 L CA 1.503 56.416 54.840 0.122 0.000 0.749 82 L CB -0.671 41.464 42.059 0.127 0.000 0.890 82 L HN 0.297 nan 8.230 nan 0.000 0.431 83 A N -0.177 122.688 122.820 0.074 0.000 1.978 83 A HA -0.177 4.143 4.320 0.000 0.000 0.220 83 A C 2.410 180.026 177.584 0.053 0.000 1.170 83 A CA 1.735 53.810 52.037 0.064 0.000 0.636 83 A CB -0.662 18.371 19.000 0.055 0.000 0.810 83 A HN 0.451 nan 8.150 nan 0.000 0.448 84 A N -0.490 122.360 122.820 0.050 0.000 2.119 84 A HA 0.092 4.412 4.320 0.000 0.000 0.217 84 A C 1.958 179.567 177.584 0.041 0.000 1.153 84 A CA 0.965 53.024 52.037 0.036 0.000 0.692 84 A CB -0.541 18.480 19.000 0.035 0.000 0.799 84 A HN 0.514 nan 8.150 nan 0.000 0.458 85 I N -1.475 119.133 120.570 0.063 0.000 2.179 85 I HA -0.129 4.041 4.170 0.000 0.000 0.242 85 I C 1.195 177.378 176.117 0.109 0.000 1.088 85 I CA 1.263 62.606 61.300 0.071 0.000 1.357 85 I CB -0.044 37.987 38.000 0.053 0.000 1.051 85 I HN 0.479 nan 8.210 nan 0.000 0.409 86 H N -0.378 118.685 119.070 -0.013 0.000 3.094 86 H HA 0.149 4.705 4.556 0.000 0.000 0.346 86 H C -2.268 173.054 175.328 -0.009 0.000 1.238 86 H CA -1.190 54.847 56.048 -0.019 0.000 1.209 86 H CB 2.294 32.031 29.762 -0.041 0.000 1.911 86 H HN -0.258 nan 8.280 nan 0.000 0.540 87 P HA -0.088 nan 4.420 nan 0.000 0.225 87 P C 0.523 177.901 177.300 0.130 0.000 1.148 87 P CA 0.853 63.925 63.100 -0.046 0.000 0.779 87 P CB 0.575 32.179 31.700 -0.160 0.000 0.780 88 N N -0.382 118.558 118.700 0.399 0.000 2.457 88 N HA 0.016 4.756 4.740 0.000 0.000 0.180 88 N C 0.768 176.344 175.510 0.110 0.000 1.050 88 N CA 0.278 53.457 53.050 0.214 0.000 0.906 88 N CB -0.412 38.148 38.487 0.122 0.000 0.968 88 N HN 0.119 nan 8.380 nan 0.000 0.445 89 I N 1.749 122.395 120.570 0.126 0.000 2.668 89 I HA -0.045 4.125 4.170 0.000 0.000 0.285 89 I C 0.204 176.365 176.117 0.073 0.000 1.168 89 I CA 0.103 61.444 61.300 0.068 0.000 1.424 89 I CB -0.307 37.737 38.000 0.073 0.000 1.377 89 I HN -0.262 nan 8.210 nan 0.000 0.560 90 V N 7.837 127.786 119.914 0.058 0.000 2.435 90 V HA 0.312 4.432 4.120 0.000 0.000 0.290 90 V C 0.231 176.369 176.094 0.073 0.000 1.030 90 V CA -0.815 61.534 62.300 0.081 0.000 0.881 90 V CB 2.092 33.946 31.823 0.052 0.000 0.983 90 V HN 0.407 nan 8.190 nan 0.000 0.445 91 V N 4.999 124.966 119.914 0.088 0.000 2.498 91 V HA 0.309 4.429 4.120 0.000 0.000 0.279 91 V C 0.245 176.388 176.094 0.083 0.000 1.048 91 V CA -0.490 61.859 62.300 0.082 0.000 0.967 91 V CB 1.250 33.119 31.823 0.077 0.000 0.988 91 V HN 0.789 nan 8.190 nan 0.000 0.473 92 K N 4.739 125.185 120.400 0.076 0.000 2.185 92 K HA 0.729 5.049 4.320 0.000 0.000 0.269 92 K C -1.221 175.420 176.600 0.067 0.000 0.987 92 K CA -0.444 55.887 56.287 0.074 0.000 0.865 92 K CB 1.036 33.581 32.500 0.075 0.000 1.090 92 K HN 0.556 nan 8.250 nan 0.000 0.450 93 L N 5.119 126.378 121.223 0.061 0.000 2.354 93 L HA 0.577 4.917 4.340 0.000 0.000 0.264 93 L C -2.287 174.605 176.870 0.036 0.000 1.008 93 L CA -2.411 52.457 54.840 0.047 0.000 0.819 93 L CB 2.202 44.286 42.059 0.042 0.000 1.339 93 L HN 0.570 nan 8.230 nan 0.000 0.420 94 P HA 0.088 nan 4.420 nan 0.000 0.280 94 P C -0.633 176.672 177.300 0.008 0.000 1.244 94 P CA -0.278 62.829 63.100 0.012 0.000 0.784 94 P CB 0.909 32.618 31.700 0.015 0.000 0.913 95 T N 3.189 117.740 114.554 -0.006 0.000 3.182 95 T HA 0.306 4.656 4.350 0.000 0.000 0.274 95 T C 0.687 175.394 174.700 0.011 0.000 0.997 95 T CA 0.201 62.301 62.100 0.000 0.000 1.082 95 T CB -0.812 68.048 68.868 -0.014 0.000 1.005 95 T HN 0.571 nan 8.240 nan 0.000 0.688 96 T N -0.465 114.097 114.554 0.013 0.000 2.716 96 T HA 0.439 4.789 4.350 0.000 0.000 0.286 96 T C 0.972 175.680 174.700 0.013 0.000 1.052 96 T CA -1.002 61.107 62.100 0.015 0.000 1.024 96 T CB 1.542 70.418 68.868 0.013 0.000 1.349 96 T HN 0.224 nan 8.240 nan 0.000 0.525 97 E N 0.260 120.467 120.200 0.011 0.000 2.077 97 E HA -0.138 4.212 4.350 0.000 0.000 0.193 97 E C 1.924 178.530 176.600 0.010 0.000 0.989 97 E CA 1.154 57.560 56.400 0.010 0.000 0.800 97 E CB 0.028 29.733 29.700 0.008 0.000 0.746 97 E HN 0.554 nan 8.360 nan 0.000 0.452 98 E N 0.166 120.372 120.200 0.010 0.000 2.072 98 E HA -0.103 4.247 4.350 0.000 0.000 0.191 98 E C 2.246 178.854 176.600 0.013 0.000 0.985 98 E CA 0.967 57.373 56.400 0.010 0.000 0.801 98 E CB -0.508 29.197 29.700 0.009 0.000 0.750 98 E HN 0.337 nan 8.360 nan 0.000 0.452 99 G N 1.439 110.247 108.800 0.014 0.000 2.440 99 G HA2 -0.244 3.716 3.960 0.000 0.000 0.218 99 G HA3 -0.244 3.716 3.960 0.000 0.000 0.218 99 G C 1.592 176.503 174.900 0.018 0.000 1.154 99 G CA 0.586 45.696 45.100 0.017 0.000 0.767 99 G HN 0.144 nan 8.290 nan 0.000 0.552 100 L N 0.614 121.846 121.223 0.015 0.000 2.046 100 L HA 0.027 4.367 4.340 0.000 0.000 0.208 100 L C 2.832 179.710 176.870 0.014 0.000 1.077 100 L CA 1.642 56.490 54.840 0.014 0.000 0.747 100 L CB -0.580 41.486 42.059 0.012 0.000 0.896 100 L HN 0.213 nan 8.230 nan 0.000 0.432 101 K N -1.002 119.405 120.400 0.012 0.000 2.057 101 K HA -0.121 4.199 4.320 0.000 0.000 0.207 101 K C 2.086 178.695 176.600 0.014 0.000 1.049 101 K CA 1.387 57.681 56.287 0.012 0.000 0.931 101 K CB -0.361 32.145 32.500 0.010 0.000 0.714 101 K HN 0.324 nan 8.250 nan 0.000 0.440 102 A N 1.006 123.836 122.820 0.016 0.000 1.930 102 A HA -0.180 4.140 4.320 0.000 0.000 0.217 102 A C 2.377 179.975 177.584 0.023 0.000 1.175 102 A CA 1.414 53.463 52.037 0.020 0.000 0.627 102 A CB -1.051 17.962 19.000 0.022 0.000 0.815 102 A HN 0.530 nan 8.150 nan 0.000 0.443 103 C N -0.580 118.734 119.300 0.024 0.000 2.429 103 C HA -0.068 4.392 4.460 0.000 0.000 0.277 103 C C 2.639 177.642 174.990 0.021 0.000 1.262 103 C CA 1.592 60.626 59.018 0.026 0.000 1.733 103 C CB -0.849 26.906 27.740 0.025 0.000 2.010 103 C HN 0.508 nan 8.230 nan 0.000 0.483 104 K N 0.508 120.917 120.400 0.016 0.000 2.097 104 K HA -0.071 4.249 4.320 0.000 0.000 0.206 104 K C 2.281 178.890 176.600 0.013 0.000 1.049 104 K CA 1.425 57.720 56.287 0.013 0.000 0.933 104 K CB -0.368 32.138 32.500 0.010 0.000 0.717 104 K HN 0.606 nan 8.250 nan 0.000 0.442 105 R N -0.056 120.453 120.500 0.015 0.000 2.073 105 R HA 0.046 4.386 4.340 0.000 0.000 0.229 105 R C 2.499 178.810 176.300 0.018 0.000 1.120 105 R CA 0.823 56.932 56.100 0.015 0.000 0.967 105 R CB -0.215 30.094 30.300 0.015 0.000 0.862 105 R HN 0.088 nan 8.270 nan 0.000 0.436 106 L N 0.636 121.873 121.223 0.023 0.000 2.109 106 L HA -0.104 4.236 4.340 0.000 0.000 0.207 106 L C 2.530 179.417 176.870 0.028 0.000 1.086 106 L CA 1.277 56.134 54.840 0.028 0.000 0.760 106 L CB -0.384 41.696 42.059 0.036 0.000 0.910 106 L HN 0.289 nan 8.230 nan 0.000 0.437 107 S N -0.108 115.608 115.700 0.026 0.000 2.428 107 S HA -0.071 4.399 4.470 0.000 0.000 0.230 107 S C 2.065 176.675 174.600 0.016 0.000 1.014 107 S CA 0.673 58.887 58.200 0.023 0.000 0.957 107 S CB -0.231 62.980 63.200 0.018 0.000 0.784 107 S HN 0.318 nan 8.310 nan 0.000 0.499 108 A N 1.893 124.722 122.820 0.014 0.000 2.014 108 A HA 0.049 4.369 4.320 0.000 0.000 0.218 108 A C 1.936 179.527 177.584 0.012 0.000 1.163 108 A CA 1.013 53.056 52.037 0.011 0.000 0.652 108 A CB -0.408 18.598 19.000 0.010 0.000 0.808 108 A HN 0.682 nan 8.150 nan 0.000 0.449 109 E N -1.273 118.936 120.200 0.015 0.000 2.476 109 E HA 0.282 4.632 4.350 0.000 0.000 0.191 109 E C 1.117 177.727 176.600 0.017 0.000 1.064 109 E CA 0.258 56.667 56.400 0.015 0.000 0.866 109 E CB -0.024 29.686 29.700 0.017 0.000 0.952 109 E HN 0.700 nan 8.360 nan 0.000 0.492 110 G N 1.646 110.457 108.800 0.018 0.000 2.213 110 G HA2 -0.281 3.679 3.960 0.000 0.000 0.236 110 G HA3 -0.281 3.679 3.960 0.000 0.000 0.236 110 G C 0.343 175.261 174.900 0.030 0.000 0.991 110 G CA -0.272 44.840 45.100 0.020 0.000 0.629 110 G HN 0.243 nan 8.290 nan 0.000 0.517 111 I N 1.943 122.534 120.570 0.035 0.000 2.533 111 I HA 0.193 4.363 4.170 0.000 0.000 0.284 111 I C 0.869 177.022 176.117 0.061 0.000 1.109 111 I CA -0.023 61.306 61.300 0.048 0.000 1.412 111 I CB 0.777 38.805 38.000 0.047 0.000 1.396 111 I HN -0.007 nan 8.210 nan 0.000 0.543 112 K N 5.205 125.655 120.400 0.084 0.000 2.298 112 K HA 0.401 4.721 4.320 0.000 0.000 0.280 112 K C -0.845 175.838 176.600 0.138 0.000 1.032 112 K CA -0.354 56.004 56.287 0.118 0.000 0.958 112 K CB 1.272 33.880 32.500 0.181 0.000 0.978 112 K HN 0.326 nan 8.250 nan 0.000 0.472 113 V N 3.059 123.055 119.914 0.138 0.000 2.495 113 V HA 0.168 4.288 4.120 0.000 0.000 0.298 113 V C -0.237 175.976 176.094 0.200 0.000 1.031 113 V CA -0.953 61.427 62.300 0.134 0.000 0.871 113 V CB 1.553 33.426 31.823 0.083 0.000 0.988 113 V HN 0.792 nan 8.190 nan 0.000 0.432 114 N N 4.977 123.784 118.700 0.179 0.000 2.485 114 N HA 0.337 5.077 4.740 0.000 0.000 0.243 114 N C -0.595 174.981 175.510 0.111 0.000 0.987 114 N CA -0.804 52.354 53.050 0.179 0.000 0.940 114 N CB 0.573 39.116 38.487 0.093 0.000 1.122 114 N HN 0.490 nan 8.380 nan 0.000 0.509 115 M N 2.490 122.149 119.600 0.098 0.000 2.120 115 M HA 0.160 4.640 4.480 0.000 0.000 0.354 115 M C 0.553 176.881 176.300 0.047 0.000 1.287 115 M CA 0.034 55.368 55.300 0.057 0.000 1.103 115 M CB 0.418 33.041 32.600 0.038 0.000 1.623 115 M HN 0.477 nan 8.290 nan 0.000 0.471 116 T N 2.162 116.737 114.554 0.036 0.000 2.804 116 T HA 0.606 4.956 4.350 0.000 0.000 0.272 116 T C 0.062 174.686 174.700 -0.128 0.000 0.986 116 T CA -0.421 61.704 62.100 0.041 0.000 0.999 116 T CB 0.664 69.624 68.868 0.152 0.000 1.307 116 T HN 0.569 nan 8.240 nan 0.000 0.586 117 L N 0.610 121.592 121.223 -0.402 0.000 3.608 117 L HA -0.091 4.249 4.340 0.000 0.000 0.422 117 L C -0.490 175.928 176.870 -0.753 0.000 1.260 117 L CA 0.612 54.967 54.840 -0.810 0.000 0.889 117 L CB -1.755 40.144 42.059 -0.267 0.000 1.821 117 L HN 0.504 nan 8.230 nan 0.000 0.884 118 I N -0.418 119.658 120.570 -0.823 0.000 2.336 118 I HA 0.199 4.369 4.170 0.000 0.000 0.292 118 I C 0.777 176.443 176.117 -0.751 0.000 0.991 118 I CA -0.133 60.860 61.300 -0.511 0.000 1.227 118 I CB 0.647 38.522 38.000 -0.208 0.000 1.366 118 I HN 0.081 nan 8.210 nan 0.000 0.466 119 F N 3.498 123.428 119.950 -0.033 0.000 2.772 119 F HA 0.185 4.712 4.527 0.000 0.000 0.316 119 F C 0.646 176.483 175.800 0.060 0.000 1.114 119 F CA -0.310 57.701 58.000 0.019 0.000 1.191 119 F CB 0.508 39.509 39.000 0.001 0.000 1.065 119 F HN 0.410 nan 8.300 nan 0.000 0.534 120 S N -0.804 114.985 115.700 0.150 0.000 2.550 120 S HA 0.712 5.182 4.470 0.000 0.000 0.270 120 S C 0.490 175.124 174.600 0.057 0.000 1.145 120 S CA -0.319 57.949 58.200 0.114 0.000 0.852 120 S CB 1.593 64.863 63.200 0.117 0.000 1.119 120 S HN 0.028 nan 8.310 nan 0.000 0.465 121 A N 2.110 124.955 122.820 0.042 0.000 1.972 121 A HA -0.088 4.232 4.320 0.000 0.000 0.219 121 A C 1.875 179.470 177.584 0.019 0.000 1.169 121 A CA 1.725 53.775 52.037 0.022 0.000 0.635 121 A CB -1.073 17.935 19.000 0.014 0.000 0.810 121 A HN 0.806 nan 8.150 nan 0.000 0.446 122 N N -0.018 118.698 118.700 0.026 0.000 2.120 122 N HA -0.163 4.577 4.740 0.000 0.000 0.188 122 N C 1.880 177.402 175.510 0.021 0.000 1.024 122 N CA 1.599 54.662 53.050 0.022 0.000 0.852 122 N CB -0.464 38.038 38.487 0.025 0.000 1.003 122 N HN 0.682 nan 8.380 nan 0.000 0.424 123 Q N 0.324 120.140 119.800 0.028 0.000 2.084 123 Q HA 0.004 4.344 4.340 0.000 0.000 0.202 123 Q C 2.096 178.100 176.000 0.007 0.000 0.978 123 Q CA 1.478 57.293 55.803 0.020 0.000 0.844 123 Q CB -0.151 28.602 28.738 0.025 0.000 0.898 123 Q HN 0.391 nan 8.270 nan 0.000 0.426 124 A N 0.933 123.755 122.820 0.003 0.000 1.902 124 A HA -0.195 4.125 4.320 0.000 0.000 0.217 124 A C 2.052 179.637 177.584 0.001 0.000 1.181 124 A CA 1.274 53.310 52.037 -0.002 0.000 0.623 124 A CB -0.660 18.339 19.000 -0.002 0.000 0.818 124 A HN 0.354 nan 8.150 nan 0.000 0.443 125 L N -0.139 121.086 121.223 0.003 0.000 2.017 125 L HA -0.121 4.219 4.340 0.000 0.000 0.208 125 L C 2.309 179.180 176.870 0.002 0.000 1.073 125 L CA 1.769 56.610 54.840 0.001 0.000 0.745 125 L CB -0.562 41.499 42.059 0.003 0.000 0.894 125 L HN 0.410 nan 8.230 nan 0.000 0.432 126 L N -0.663 120.563 121.223 0.005 0.000 2.046 126 L HA -0.206 4.134 4.340 0.000 0.000 0.208 126 L C 2.676 179.549 176.870 0.005 0.000 1.077 126 L CA 1.214 56.058 54.840 0.006 0.000 0.747 126 L CB -0.982 41.083 42.059 0.009 0.000 0.896 126 L HN 0.413 nan 8.230 nan 0.000 0.432 127 A N 0.092 122.915 122.820 0.005 0.000 1.877 127 A HA -0.185 4.135 4.320 0.000 0.000 0.216 127 A C 2.553 180.138 177.584 0.003 0.000 1.186 127 A CA 1.784 53.825 52.037 0.007 0.000 0.620 127 A CB -0.761 18.244 19.000 0.008 0.000 0.822 127 A HN 0.400 nan 8.150 nan 0.000 0.443 128 A N -0.837 121.981 122.820 -0.003 0.000 1.908 128 A HA -0.178 4.142 4.320 0.000 0.000 0.218 128 A C 2.189 179.768 177.584 -0.010 0.000 1.181 128 A CA 1.790 53.820 52.037 -0.011 0.000 0.627 128 A CB -0.459 18.533 19.000 -0.014 0.000 0.818 128 A HN 0.324 nan 8.150 nan 0.000 0.445 129 R N -0.264 120.233 120.500 -0.005 0.000 2.120 129 R HA 0.001 4.341 4.340 0.000 0.000 0.234 129 R C 2.080 178.379 176.300 -0.001 0.000 1.123 129 R CA 1.299 57.397 56.100 -0.003 0.000 0.975 129 R CB -1.237 29.063 30.300 -0.001 0.000 0.866 129 R HN 0.503 nan 8.270 nan 0.000 0.446 130 A N -1.046 121.775 122.820 0.001 0.000 2.238 130 A HA 0.276 4.596 4.320 0.000 0.000 0.208 130 A C 1.170 178.757 177.584 0.004 0.000 1.177 130 A CA 0.993 53.032 52.037 0.005 0.000 0.804 130 A CB -0.072 18.933 19.000 0.008 0.000 0.823 130 A HN 0.395 nan 8.150 nan 0.000 0.482 131 G N -2.227 106.573 108.800 -0.001 0.000 2.148 131 G HA2 0.168 4.128 3.960 0.000 0.000 0.203 131 G HA3 0.168 4.128 3.960 0.000 0.000 0.203 131 G C 0.386 175.283 174.900 -0.005 0.000 0.993 131 G CA 0.064 45.161 45.100 -0.004 0.000 0.661 131 G HN 1.512 nan 8.290 nan 0.000 0.518 132 A N 0.216 123.035 122.820 -0.002 0.000 2.531 132 A HA 0.667 4.987 4.320 0.000 0.000 0.236 132 A C 1.497 179.057 177.584 -0.041 0.000 1.062 132 A CA 1.381 53.422 52.037 0.006 0.000 0.760 132 A CB 0.445 19.456 19.000 0.018 0.000 0.995 132 A HN 0.916 nan 8.150 nan 0.000 0.501 133 S N 0.025 115.693 115.700 -0.053 0.000 2.456 133 S HA 0.198 4.668 4.470 0.000 0.000 0.224 133 S C -0.351 173.952 174.600 -0.495 0.000 1.035 133 S CA 0.797 58.838 58.200 -0.265 0.000 0.940 133 S CB -0.115 62.934 63.200 -0.252 0.000 0.799 133 S HN 0.665 nan 8.310 nan 0.000 0.508 134 Y N -0.334 119.969 120.300 0.005 0.000 2.545 134 Y HA 0.672 5.222 4.550 0.000 0.000 0.348 134 Y C -0.489 175.404 175.900 -0.011 0.000 1.002 134 Y CA -1.031 57.063 58.100 -0.009 0.000 1.039 134 Y CB 1.400 39.853 38.460 -0.011 0.000 1.271 134 Y HN -0.267 nan 8.280 nan 0.000 0.467 135 V N 1.705 121.699 119.914 0.134 0.000 2.531 135 V HA 0.458 4.578 4.120 0.000 0.000 0.301 135 V C -0.931 175.195 176.094 0.053 0.000 1.034 135 V CA -0.653 61.686 62.300 0.065 0.000 0.865 135 V CB 2.042 33.880 31.823 0.024 0.000 0.995 135 V HN 0.817 nan 8.190 nan 0.000 0.424 136 S N 7.472 123.201 115.700 0.048 0.000 2.516 136 S HA 0.430 4.900 4.470 0.000 0.000 0.268 136 S C -2.641 172.019 174.600 0.101 0.000 1.251 136 S CA -0.945 57.289 58.200 0.057 0.000 1.153 136 S CB 1.240 64.494 63.200 0.089 0.000 1.009 136 S HN 0.627 nan 8.310 nan 0.000 0.479 137 P HA 0.347 nan 4.420 nan 0.000 0.278 137 P C -1.056 176.350 177.300 0.177 0.000 1.238 137 P CA -0.552 62.560 63.100 0.021 0.000 0.794 137 P CB 0.560 32.252 31.700 -0.013 0.000 0.955 138 F N 2.161 121.930 119.950 -0.301 0.000 2.303 138 F HA 0.178 4.705 4.527 0.000 0.000 0.368 138 F C 1.393 177.163 175.800 -0.051 0.000 1.105 138 F CA -0.536 57.366 58.000 -0.163 0.000 1.153 138 F CB 0.024 38.957 39.000 -0.111 0.000 1.362 138 F HN 0.071 nan 8.300 nan 0.000 0.511 139 L N 2.603 123.811 121.223 -0.025 0.000 1.994 139 L HA -0.069 4.271 4.340 0.000 0.000 0.208 139 L C 2.582 179.433 176.870 -0.032 0.000 1.071 139 L CA 2.100 56.884 54.840 -0.093 0.000 0.745 139 L CB -1.187 40.639 42.059 -0.388 0.000 0.892 139 L HN 0.700 nan 8.230 nan 0.000 0.431 140 G N -0.757 107.977 108.800 -0.110 0.000 2.446 140 G HA2 -0.268 3.692 3.960 0.000 0.000 0.217 140 G HA3 -0.268 3.692 3.960 0.000 0.000 0.217 140 G C 1.782 176.770 174.900 0.147 0.000 1.168 140 G CA 0.702 45.834 45.100 0.054 0.000 0.771 140 G HN 0.297 nan 8.290 nan 0.000 0.551 141 R N -0.256 120.371 120.500 0.211 0.000 2.152 141 R HA 0.006 4.346 4.340 0.000 0.000 0.232 141 R C 2.562 178.967 176.300 0.174 0.000 1.117 141 R CA 0.877 57.112 56.100 0.225 0.000 0.981 141 R CB -0.354 30.175 30.300 0.382 0.000 0.870 141 R HN 0.341 nan 8.270 nan 0.000 0.451 142 V N 1.277 121.334 119.914 0.237 0.000 2.379 142 V HA -0.188 3.932 4.120 0.000 0.000 0.245 142 V C 1.521 177.725 176.094 0.182 0.000 1.044 142 V CA 1.732 64.166 62.300 0.225 0.000 1.036 142 V CB -0.326 31.680 31.823 0.305 0.000 0.664 142 V HN 0.208 nan 8.190 nan 0.000 0.453 143 D N 0.154 120.666 120.400 0.186 0.000 2.144 143 D HA -0.161 4.479 4.640 0.000 0.000 0.199 143 D C 1.839 178.207 176.300 0.114 0.000 0.984 143 D CA 1.211 55.318 54.000 0.179 0.000 0.834 143 D CB -0.339 40.592 40.800 0.219 0.000 0.955 143 D HN 0.384 nan 8.370 nan 0.000 0.465 144 D N 0.417 120.869 120.400 0.087 0.000 2.221 144 D HA -0.113 4.527 4.640 0.000 0.000 0.204 144 D C 1.794 178.078 176.300 -0.026 0.000 0.982 144 D CA 0.537 54.560 54.000 0.037 0.000 0.857 144 D CB -0.119 40.701 40.800 0.033 0.000 0.934 144 D HN 0.476 nan 8.370 nan 0.000 0.475 145 I N -3.514 117.007 120.570 -0.081 0.000 3.889 145 I HA 0.266 4.436 4.170 0.000 0.000 0.332 145 I C -0.166 175.833 176.117 -0.196 0.000 1.493 145 I CA -0.273 60.901 61.300 -0.210 0.000 1.158 145 I CB 0.276 38.024 38.000 -0.420 0.000 1.117 145 I HN -0.305 nan 8.210 nan 0.000 0.411 146 S N -0.368 115.326 115.700 -0.012 0.000 3.490 146 S HA -0.136 4.334 4.470 0.000 0.000 0.301 146 S C -0.201 174.591 174.600 0.320 0.000 1.233 146 S CA 0.839 59.104 58.200 0.108 0.000 0.914 146 S CB -1.543 61.705 63.200 0.080 0.000 1.047 146 S HN 0.748 nan 8.310 nan 0.000 0.602 147 W N 1.602 122.932 121.300 0.049 0.000 2.578 147 W HA 0.591 5.251 4.660 -0.000 0.000 0.353 147 W C 0.082 176.643 176.519 0.070 0.000 1.088 147 W CA -1.434 55.942 57.345 0.052 0.000 1.235 147 W CB 0.306 29.796 29.460 0.049 0.000 1.362 147 W HN -0.021 nan 8.180 nan 0.000 0.592 148 D N 0.608 121.162 120.400 0.258 0.000 2.352 148 D HA 0.168 4.808 4.640 0.000 0.000 0.245 148 D C 1.402 177.812 176.300 0.183 0.000 1.224 148 D CA 0.263 54.372 54.000 0.183 0.000 0.879 148 D CB 1.084 41.950 40.800 0.109 0.000 1.057 148 D HN 0.551 nan 8.370 nan 0.000 0.491 149 G N 3.084 112.004 108.800 0.200 0.000 2.450 149 G HA2 -0.223 3.737 3.960 0.000 0.000 0.220 149 G HA3 -0.223 3.737 3.960 0.000 0.000 0.220 149 G C 1.396 176.364 174.900 0.114 0.000 1.130 149 G CA 0.711 45.910 45.100 0.165 0.000 0.760 149 G HN 0.585 nan 8.290 nan 0.000 0.557 150 G N 0.235 109.110 108.800 0.125 0.000 2.448 150 G HA2 -0.070 3.890 3.960 0.000 0.000 0.219 150 G HA3 -0.070 3.890 3.960 0.000 0.000 0.219 150 G C 1.626 176.565 174.900 0.065 0.000 1.127 150 G CA 1.091 46.248 45.100 0.094 0.000 0.766 150 G HN 0.421 nan 8.290 nan 0.000 0.552 151 E N -0.358 119.882 120.200 0.066 0.000 2.152 151 E HA 0.007 4.357 4.350 0.000 0.000 0.192 151 E C 2.314 178.935 176.600 0.036 0.000 0.983 151 E CA 0.132 56.554 56.400 0.037 0.000 0.818 151 E CB -0.244 29.466 29.700 0.017 0.000 0.758 151 E HN 0.353 nan 8.360 nan 0.000 0.467 152 L N 0.091 121.352 121.223 0.062 0.000 2.017 152 L HA -0.107 4.233 4.340 0.000 0.000 0.208 152 L C 2.069 178.964 176.870 0.041 0.000 1.073 152 L CA 1.526 56.406 54.840 0.066 0.000 0.745 152 L CB -0.783 41.346 42.059 0.116 0.000 0.894 152 L HN 0.240 nan 8.230 nan 0.000 0.432 153 L N -0.014 121.229 121.223 0.035 0.000 2.012 153 L HA -0.209 4.131 4.340 0.000 0.000 0.210 153 L C 2.794 179.671 176.870 0.012 0.000 1.073 153 L CA 2.095 56.943 54.840 0.014 0.000 0.748 153 L CB -0.810 41.251 42.059 0.003 0.000 0.891 153 L HN 0.421 nan 8.230 nan 0.000 0.431 154 R N -0.411 120.100 120.500 0.017 0.000 2.094 154 R HA -0.219 4.121 4.340 0.000 0.000 0.239 154 R C 2.215 178.519 176.300 0.007 0.000 1.137 154 R CA 2.171 58.278 56.100 0.012 0.000 0.943 154 R CB -0.385 29.923 30.300 0.014 0.000 0.850 154 R HN 0.524 nan 8.270 nan 0.000 0.433 155 E N 0.121 120.325 120.200 0.007 0.000 2.085 155 E HA -0.212 4.138 4.350 0.000 0.000 0.194 155 E C 2.113 178.715 176.600 0.003 0.000 0.994 155 E CA 1.619 58.020 56.400 0.003 0.000 0.801 155 E CB -0.132 29.570 29.700 0.002 0.000 0.743 155 E HN 0.466 nan 8.360 nan 0.000 0.453 156 I N 0.497 121.071 120.570 0.006 0.000 2.252 156 I HA -0.237 3.933 4.170 0.000 0.000 0.245 156 I C 2.371 178.487 176.117 -0.001 0.000 1.102 156 I CA 0.707 62.008 61.300 0.003 0.000 1.385 156 I CB -0.138 37.864 38.000 0.003 0.000 1.064 156 I HN -0.016 nan 8.210 nan 0.000 0.414 157 V N 0.675 120.589 119.914 -0.001 0.000 2.358 157 V HA -0.246 3.874 4.120 0.000 0.000 0.246 157 V C 2.339 178.431 176.094 -0.003 0.000 1.047 157 V CA 1.786 64.084 62.300 -0.004 0.000 1.035 157 V CB -0.635 31.186 31.823 -0.003 0.000 0.658 157 V HN 0.422 nan 8.190 nan 0.000 0.452 158 E N -0.325 119.874 120.200 -0.002 0.000 2.051 158 E HA -0.279 4.071 4.350 0.000 0.000 0.192 158 E C 2.178 178.775 176.600 -0.004 0.000 0.991 158 E CA 1.734 58.133 56.400 -0.003 0.000 0.799 158 E CB -0.234 29.464 29.700 -0.002 0.000 0.748 158 E HN 0.581 nan 8.360 nan 0.000 0.449 159 M N 0.828 120.426 119.600 -0.003 0.000 2.080 159 M HA -0.198 4.282 4.480 0.000 0.000 0.260 159 M C 2.128 178.425 176.300 -0.006 0.000 1.068 159 M CA 1.639 56.937 55.300 -0.004 0.000 1.109 159 M CB -0.085 32.514 32.600 -0.003 0.000 1.342 159 M HN 0.060 nan 8.290 nan 0.000 0.405 160 I N -0.046 120.520 120.570 -0.007 0.000 2.286 160 I HA -0.309 3.861 4.170 0.000 0.000 0.248 160 I C 2.752 178.863 176.117 -0.010 0.000 1.115 160 I CA 1.370 62.664 61.300 -0.010 0.000 1.392 160 I CB -0.663 37.329 38.000 -0.013 0.000 1.065 160 I HN 0.543 nan 8.210 nan 0.000 0.418 161 Q N 1.081 120.876 119.800 -0.008 0.000 2.016 161 Q HA -0.166 4.174 4.340 0.000 0.000 0.200 161 Q C 2.374 178.370 176.000 -0.007 0.000 0.978 161 Q CA 1.964 57.763 55.803 -0.007 0.000 0.833 161 Q CB -0.052 28.683 28.738 -0.005 0.000 0.895 161 Q HN 0.369 nan 8.270 nan 0.000 0.427 162 V N 1.551 121.462 119.914 -0.006 0.000 2.407 162 V HA -0.216 3.904 4.120 0.000 0.000 0.248 162 V C 2.189 178.280 176.094 -0.006 0.000 1.055 162 V CA 1.676 63.973 62.300 -0.005 0.000 1.049 162 V CB -0.429 31.392 31.823 -0.005 0.000 0.662 162 V HN 0.368 nan 8.190 nan 0.000 0.455 163 Q N -0.868 118.928 119.800 -0.007 0.000 2.444 163 Q HA 0.010 4.350 4.340 0.000 0.000 0.206 163 Q C 0.826 176.821 176.000 -0.009 0.000 0.948 163 Q CA 0.187 55.986 55.803 -0.007 0.000 0.946 163 Q CB -0.350 28.383 28.738 -0.007 0.000 1.027 163 Q HN 0.679 nan 8.270 nan 0.000 0.513 164 D N 0.496 120.890 120.400 -0.009 0.000 2.708 164 D HA -0.195 4.445 4.640 0.000 0.000 0.236 164 D C -0.822 175.469 176.300 -0.015 0.000 1.146 164 D CA 0.277 54.270 54.000 -0.011 0.000 0.662 164 D CB -0.828 39.967 40.800 -0.009 0.000 1.059 164 D HN 0.265 nan 8.370 nan 0.000 0.428 165 L N -0.086 121.127 121.223 -0.017 0.000 2.371 165 L HA 0.199 4.539 4.340 0.000 0.000 0.272 165 L C -0.802 176.050 176.870 -0.031 0.000 1.124 165 L CA -1.503 53.324 54.840 -0.022 0.000 0.816 165 L CB 0.416 42.462 42.059 -0.021 0.000 1.129 165 L HN -0.131 nan 8.230 nan 0.000 0.448 166 P HA -0.090 nan 4.420 nan 0.000 0.217 166 P C 0.543 177.796 177.300 -0.079 0.000 1.151 166 P CA 0.354 63.423 63.100 -0.052 0.000 0.828 166 P CB 0.199 31.869 31.700 -0.051 0.000 0.788 167 V N 0.865 120.730 119.914 -0.082 0.000 2.975 167 V HA -0.147 3.973 4.120 0.000 0.000 0.300 167 V C 0.411 176.438 176.094 -0.112 0.000 1.186 167 V CA 0.648 62.880 62.300 -0.112 0.000 1.311 167 V CB -0.055 31.727 31.823 -0.069 0.000 0.917 167 V HN 0.059 nan 8.190 nan 0.000 0.512 168 K N 4.565 124.862 120.400 -0.171 0.000 2.123 168 K HA 0.624 4.944 4.320 0.000 0.000 0.259 168 K C -1.110 175.493 176.600 0.005 0.000 0.960 168 K CA -0.747 55.484 56.287 -0.093 0.000 0.872 168 K CB 2.049 34.464 32.500 -0.141 0.000 1.079 168 K HN 0.542 nan 8.250 nan 0.000 0.440 169 V N 4.321 124.244 119.914 0.016 0.000 2.370 169 V HA 0.329 4.449 4.120 0.000 0.000 0.279 169 V C -0.096 175.994 176.094 -0.006 0.000 1.029 169 V CA -0.690 61.618 62.300 0.013 0.000 0.870 169 V CB 0.996 32.814 31.823 -0.008 0.000 0.984 169 V HN 0.619 nan 8.190 nan 0.000 0.451 170 I N 4.503 125.061 120.570 -0.019 0.000 2.306 170 I HA 0.463 4.633 4.170 0.000 0.000 0.288 170 I C 0.776 176.824 176.117 -0.114 0.000 1.036 170 I CA -0.389 60.844 61.300 -0.110 0.000 1.221 170 I CB 1.381 39.286 38.000 -0.158 0.000 1.385 170 I HN 0.688 nan 8.210 nan 0.000 0.472 171 A N 5.906 128.650 122.820 -0.128 0.000 2.438 171 A HA 0.647 4.967 4.320 0.000 0.000 0.280 171 A C 0.396 177.862 177.584 -0.198 0.000 1.160 171 A CA -0.008 51.947 52.037 -0.136 0.000 0.821 171 A CB -0.006 18.923 19.000 -0.120 0.000 1.101 171 A HN 0.802 nan 8.150 nan 0.000 0.515 172 A N 2.123 124.797 122.820 -0.244 0.000 2.373 172 A HA 0.791 5.111 4.320 0.000 0.000 0.291 172 A C 0.955 178.261 177.584 -0.463 0.000 1.171 172 A CA 0.109 51.910 52.037 -0.394 0.000 0.922 172 A CB 0.373 19.021 19.000 -0.586 0.000 1.400 172 A HN 2.163 nan 8.150 nan 0.000 0.474 173 S N -0.879 114.474 115.700 -0.578 0.000 3.631 173 S HA -0.114 4.356 4.470 0.000 0.000 0.366 173 S C 0.056 174.465 174.600 -0.318 0.000 0.993 173 S CA 0.318 58.273 58.200 -0.408 0.000 1.167 173 S CB -1.708 61.310 63.200 -0.304 0.000 0.909 173 S HN 0.575 nan 8.310 nan 0.000 0.478 174 I N 2.303 122.710 120.570 -0.272 0.000 2.496 174 I HA 0.266 4.436 4.170 0.000 0.000 0.285 174 I C 1.576 177.673 176.117 -0.033 0.000 1.080 174 I CA 0.188 61.359 61.300 -0.215 0.000 1.404 174 I CB 0.914 38.830 38.000 -0.141 0.000 1.403 174 I HN 0.386 nan 8.210 nan 0.000 0.539 175 R N 4.108 124.714 120.500 0.177 0.000 2.342 175 R HA 0.151 4.491 4.340 0.000 0.000 0.204 175 R C -0.072 176.279 176.300 0.085 0.000 0.882 175 R CA 0.275 56.448 56.100 0.122 0.000 1.041 175 R CB 0.281 30.699 30.300 0.197 0.000 1.188 175 R HN 0.846 nan 8.270 nan 0.000 0.598 176 H N -3.666 115.466 119.070 0.103 0.000 2.966 176 H HA 0.419 4.975 4.556 0.000 0.000 0.330 176 H C -2.518 172.795 175.328 -0.026 0.000 1.292 176 H CA -1.922 54.111 56.048 -0.026 0.000 1.127 176 H CB 0.677 30.368 29.762 -0.119 0.000 1.863 176 H HN -0.369 nan 8.280 nan 0.000 0.543 177 P HA -0.168 nan 4.420 nan 0.000 0.216 177 P C 1.308 178.688 177.300 0.133 0.000 1.153 177 P CA 1.357 64.522 63.100 0.109 0.000 0.858 177 P CB 0.232 31.980 31.700 0.080 0.000 0.789 178 R N -1.530 119.126 120.500 0.260 0.000 2.189 178 R HA -0.099 4.241 4.340 0.000 0.000 0.223 178 R C 2.167 178.561 176.300 0.156 0.000 1.092 178 R CA 1.201 57.410 56.100 0.181 0.000 0.989 178 R CB -1.485 28.895 30.300 0.134 0.000 0.876 178 R HN 0.525 nan 8.270 nan 0.000 0.457 179 H N -0.483 118.591 119.070 0.008 0.000 2.353 179 H HA -0.065 4.491 4.556 0.000 0.000 0.300 179 H C 2.067 177.350 175.328 -0.075 0.000 1.090 179 H CA 1.289 57.261 56.048 -0.128 0.000 1.327 179 H CB 0.313 29.879 29.762 -0.327 0.000 1.383 179 H HN -0.115 nan 8.280 nan 0.000 0.508 180 V N 0.286 120.235 119.914 0.058 0.000 2.295 180 V HA -0.284 3.836 4.120 0.000 0.000 0.246 180 V C 2.305 178.400 176.094 0.002 0.000 1.049 180 V CA 2.292 64.584 62.300 -0.013 0.000 1.024 180 V CB -0.651 31.133 31.823 -0.065 0.000 0.648 180 V HN 0.556 nan 8.190 nan 0.000 0.447 181 T N -0.605 113.964 114.554 0.024 0.000 2.674 181 T HA -0.266 4.084 4.350 0.000 0.000 0.265 181 T C 1.867 176.584 174.700 0.028 0.000 1.039 181 T CA 1.859 63.973 62.100 0.023 0.000 1.150 181 T CB -0.284 68.603 68.868 0.032 0.000 0.864 181 T HN 0.610 nan 8.240 nan 0.000 0.427 182 E N 0.929 121.159 120.200 0.049 0.000 2.058 182 E HA -0.179 4.171 4.350 0.000 0.000 0.194 182 E C 2.426 179.044 176.600 0.030 0.000 0.997 182 E CA 1.122 57.552 56.400 0.050 0.000 0.801 182 E CB -0.245 29.505 29.700 0.083 0.000 0.746 182 E HN 0.480 nan 8.360 nan 0.000 0.450 183 A N 1.001 123.833 122.820 0.020 0.000 1.933 183 A HA -0.136 4.184 4.320 0.000 0.000 0.218 183 A C 2.355 179.935 177.584 -0.007 0.000 1.175 183 A CA 1.896 53.931 52.037 -0.005 0.000 0.628 183 A CB -0.718 18.263 19.000 -0.031 0.000 0.814 183 A HN 0.419 nan 8.150 nan 0.000 0.444 184 A N -0.498 122.320 122.820 -0.004 0.000 1.898 184 A HA 0.038 4.358 4.320 0.000 0.000 0.216 184 A C 2.156 179.742 177.584 0.003 0.000 1.181 184 A CA 1.383 53.419 52.037 -0.003 0.000 0.620 184 A CB -0.501 18.497 19.000 -0.002 0.000 0.819 184 A HN 0.461 nan 8.150 nan 0.000 0.442 185 L N -0.618 120.610 121.223 0.008 0.000 2.109 185 L HA -0.089 4.251 4.340 0.000 0.000 0.207 185 L C 2.386 179.261 176.870 0.008 0.000 1.086 185 L CA 0.714 55.560 54.840 0.009 0.000 0.760 185 L CB -0.388 41.679 42.059 0.014 0.000 0.910 185 L HN 0.362 nan 8.230 nan 0.000 0.437 186 L N -0.637 120.591 121.223 0.009 0.000 2.201 186 L HA -0.027 4.313 4.340 0.000 0.000 0.212 186 L C 1.502 178.374 176.870 0.003 0.000 1.105 186 L CA 1.059 55.903 54.840 0.007 0.000 0.775 186 L CB -0.497 41.567 42.059 0.009 0.000 0.913 186 L HN 0.532 nan 8.230 nan 0.000 0.440 187 G N -0.894 107.906 108.800 0.000 0.000 2.164 187 G HA2 -0.123 3.838 3.960 0.000 0.000 0.154 187 G HA3 -0.123 3.838 3.960 0.000 0.000 0.154 187 G C 0.320 175.216 174.900 -0.005 0.000 1.014 187 G CA -0.253 44.846 45.100 -0.001 0.000 0.683 187 G HN 0.445 nan 8.290 nan 0.000 0.500 188 A N 0.231 123.045 122.820 -0.010 0.000 2.520 188 A HA 0.475 4.795 4.320 0.000 0.000 0.235 188 A C 1.239 178.813 177.584 -0.017 0.000 1.065 188 A CA 1.080 53.105 52.037 -0.019 0.000 0.764 188 A CB 0.270 19.251 19.000 -0.033 0.000 1.002 188 A HN 0.271 nan 8.150 nan 0.000 0.502 189 D N 0.655 121.045 120.400 -0.017 0.000 2.120 189 D HA 0.075 4.715 4.640 0.000 0.000 0.202 189 D C 0.254 176.538 176.300 -0.026 0.000 0.972 189 D CA 1.408 55.406 54.000 -0.005 0.000 0.837 189 D CB 0.138 40.946 40.800 0.014 0.000 0.989 189 D HN 0.543 nan 8.370 nan 0.000 0.469 190 I N -0.053 120.467 120.570 -0.082 0.000 2.689 190 I HA 0.407 4.577 4.170 0.000 0.000 0.299 190 I C -0.830 175.174 176.117 -0.188 0.000 1.059 190 I CA -0.843 60.343 61.300 -0.191 0.000 1.055 190 I CB 2.470 40.207 38.000 -0.438 0.000 1.243 190 I HN -0.200 nan 8.210 nan 0.000 0.425 191 A N 2.899 125.615 122.820 -0.175 0.000 2.340 191 A HA 0.622 4.942 4.320 0.000 0.000 0.297 191 A C -0.477 177.031 177.584 -0.127 0.000 1.195 191 A CA -0.476 51.469 52.037 -0.154 0.000 0.769 191 A CB 1.249 20.176 19.000 -0.121 0.000 1.163 191 A HN 0.597 nan 8.150 nan 0.000 0.472 192 T N 4.201 118.667 114.554 -0.146 0.000 2.799 192 T HA 0.660 5.010 4.350 0.000 0.000 0.286 192 T C -0.087 174.584 174.700 -0.049 0.000 0.973 192 T CA -0.268 61.814 62.100 -0.031 0.000 1.035 192 T CB -0.072 68.770 68.868 -0.044 0.000 0.932 192 T HN 0.863 nan 8.240 nan 0.000 0.469 193 M N 4.371 123.989 119.600 0.030 0.000 2.664 193 M HA 0.744 5.224 4.480 0.000 0.000 0.279 193 M C -2.994 173.361 176.300 0.091 0.000 1.275 193 M CA -2.416 52.890 55.300 0.009 0.000 0.829 193 M CB 2.225 34.797 32.600 -0.047 0.000 1.727 193 M HN 0.220 nan 8.290 nan 0.000 0.459 194 P HA 0.096 nan 4.420 nan 0.000 0.276 194 P C 0.031 177.431 177.300 0.167 0.000 1.244 194 P CA 0.061 63.226 63.100 0.108 0.000 0.801 194 P CB 0.671 32.417 31.700 0.076 0.000 1.006 195 H N 2.651 121.764 119.070 0.071 0.000 2.289 195 H HA -0.236 4.320 4.556 0.000 0.000 0.294 195 H C 1.656 177.042 175.328 0.097 0.000 1.095 195 H CA 2.727 58.807 56.048 0.053 0.000 1.256 195 H CB -0.413 29.335 29.762 -0.024 0.000 1.359 195 H HN 0.476 nan 8.280 nan 0.000 0.487 196 A N 0.511 123.378 122.820 0.078 0.000 1.948 196 A HA -0.156 4.164 4.320 0.000 0.000 0.220 196 A C 2.897 180.491 177.584 0.016 0.000 1.177 196 A CA 2.097 54.154 52.037 0.033 0.000 0.636 196 A CB -0.917 18.140 19.000 0.094 0.000 0.815 196 A HN 0.344 nan 8.150 nan 0.000 0.449 197 V N -1.986 117.956 119.914 0.047 0.000 2.407 197 V HA -0.165 3.955 4.120 0.000 0.000 0.245 197 V C 2.204 178.332 176.094 0.056 0.000 1.041 197 V CA 1.664 63.991 62.300 0.046 0.000 1.040 197 V CB -0.930 30.910 31.823 0.027 0.000 0.671 197 V HN 0.590 nan 8.190 nan 0.000 0.455 198 F N 0.828 120.739 119.950 -0.065 0.000 2.154 198 F HA -0.206 4.321 4.527 0.000 0.000 0.301 198 F C 2.530 178.343 175.800 0.020 0.000 1.087 198 F CA 1.495 59.464 58.000 -0.053 0.000 1.274 198 F CB 0.047 38.945 39.000 -0.171 0.000 1.009 198 F HN 0.018 nan 8.300 nan 0.000 0.485 199 K N -0.265 120.223 120.400 0.148 0.000 2.148 199 K HA -0.149 4.171 4.320 0.000 0.000 0.204 199 K C 1.952 178.667 176.600 0.191 0.000 1.050 199 K CA 0.864 57.270 56.287 0.198 0.000 0.942 199 K CB -0.470 32.026 32.500 -0.008 0.000 0.724 199 K HN 0.354 nan 8.250 nan 0.000 0.446 200 Q N 0.828 120.699 119.800 0.119 0.000 2.167 200 Q HA 0.001 4.341 4.340 0.000 0.000 0.202 200 Q C 2.312 178.371 176.000 0.098 0.000 0.970 200 Q CA 0.596 56.453 55.803 0.091 0.000 0.855 200 Q CB -0.216 28.562 28.738 0.066 0.000 0.911 200 Q HN 0.344 nan 8.270 nan 0.000 0.438 201 L N 0.676 121.966 121.223 0.111 0.000 2.034 201 L HA -0.226 4.114 4.340 0.000 0.000 0.217 201 L C 2.139 179.064 176.870 0.092 0.000 1.077 201 L CA 1.476 56.369 54.840 0.089 0.000 0.769 201 L CB -0.800 41.304 42.059 0.075 0.000 0.890 201 L HN 0.279 nan 8.230 nan 0.000 0.435 202 L N -2.794 118.492 121.223 0.104 0.000 2.653 202 L HA 0.213 4.553 4.340 0.000 0.000 0.232 202 L C 0.256 177.149 176.870 0.038 0.000 1.169 202 L CA -0.028 54.836 54.840 0.039 0.000 0.951 202 L CB -0.280 41.749 42.059 -0.050 0.000 1.181 202 L HN 0.029 nan 8.230 nan 0.000 0.460 203 K N 1.359 121.800 120.400 0.068 0.000 2.183 203 K HA 0.453 4.773 4.320 0.000 0.000 0.274 203 K C -0.999 175.671 176.600 0.117 0.000 1.009 203 K CA -0.512 55.815 56.287 0.067 0.000 0.888 203 K CB 1.197 33.725 32.500 0.047 0.000 1.078 203 K HN 0.160 nan 8.250 nan 0.000 0.459 204 H N 3.167 122.234 119.070 -0.006 0.000 3.123 204 H HA 0.113 4.670 4.556 0.000 0.000 0.346 204 H C -2.467 172.856 175.328 -0.008 0.000 1.138 204 H CA -1.565 54.479 56.048 -0.007 0.000 1.273 204 H CB 2.328 32.085 29.762 -0.008 0.000 1.926 204 H HN 0.255 nan 8.280 nan 0.000 0.524 205 P HA -0.134 nan 4.420 nan 0.000 0.214 205 P C 1.833 179.183 177.300 0.084 0.000 1.169 205 P CA 1.305 64.351 63.100 -0.090 0.000 0.908 205 P CB 0.307 31.892 31.700 -0.193 0.000 0.791 206 L N -1.610 119.768 121.223 0.258 0.000 2.187 206 L HA -0.170 4.170 4.340 0.000 0.000 0.213 206 L C 2.228 179.172 176.870 0.123 0.000 1.100 206 L CA 1.565 56.517 54.840 0.188 0.000 0.765 206 L CB -1.395 40.781 42.059 0.194 0.000 0.904 206 L HN 0.099 nan 8.230 nan 0.000 0.437 207 T N -1.078 113.571 114.554 0.158 0.000 2.737 207 T HA -0.150 4.200 4.350 0.000 0.000 0.265 207 T C 1.491 176.213 174.700 0.037 0.000 1.038 207 T CA 1.317 63.454 62.100 0.063 0.000 1.144 207 T CB -0.161 68.743 68.868 0.059 0.000 0.866 207 T HN 0.353 nan 8.240 nan 0.000 0.434 208 D N 1.511 121.936 120.400 0.042 0.000 2.117 208 D HA -0.065 4.575 4.640 0.000 0.000 0.197 208 D C 2.221 178.529 176.300 0.013 0.000 0.987 208 D CA 1.125 55.136 54.000 0.018 0.000 0.829 208 D CB -0.311 40.496 40.800 0.012 0.000 0.961 208 D HN 0.518 nan 8.370 nan 0.000 0.460 209 I N -1.098 119.483 120.570 0.020 0.000 2.394 209 I HA -0.015 4.155 4.170 0.000 0.000 0.251 209 I C 2.279 178.403 176.117 0.011 0.000 1.136 209 I CA 1.624 62.932 61.300 0.013 0.000 1.425 209 I CB -0.652 37.358 38.000 0.016 0.000 1.079 209 I HN -0.167 nan 8.210 nan 0.000 0.425 210 G N 1.910 110.719 108.800 0.014 0.000 2.432 210 G HA2 -0.047 3.913 3.960 0.000 0.000 0.219 210 G HA3 -0.047 3.913 3.960 0.000 0.000 0.219 210 G C 0.793 175.693 174.900 -0.001 0.000 1.135 210 G CA 0.321 45.425 45.100 0.006 0.000 0.767 210 G HN 0.242 nan 8.290 nan 0.000 0.550 211 L N 0.000 121.222 121.223 -0.001 0.000 2.949 211 L HA 0.000 4.340 4.340 0.000 0.000 0.249 211 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 211 L CB 0.000 42.053 42.059 -0.009 0.000 0.961 211 L HN 0.000 nan 8.230 nan 0.000 0.502