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 3d0s_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDEILARAGI FQGVEPSAIA ALTKQLQPVD FPRGHTVFAE GEPGDRLYII DATA SEQUENCE ISGKVKIGRR APDGRENLLT IMGPSDMFGE LSIFDPGPRT SSATTITEVR DATA SEQUENCE AVSMDRDALR SWIADRPEIS EQLLRVLARR LRRTNNNLAD LIFTDVPGRV DATA SEQUENCE AKQLLQLAQR FGTQEGGALR VTHDLTQEEI AQLVGASRET VNKALADFAH DATA SEQUENCE RGWIRLEGKS VLISDSERLA RRAR 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 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.309 55.300 0.014 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 D N 0.855 121.239 120.400 -0.026 0.000 2.312 2 D HA -0.076 4.562 4.640 -0.004 0.000 0.211 2 D C 1.081 177.335 176.300 -0.077 0.000 0.964 2 D CA 1.367 55.322 54.000 -0.075 0.000 0.877 2 D CB 0.514 41.258 40.800 -0.094 0.000 0.924 2 D HN 0.597 nan 8.370 nan 0.000 0.515 3 E N 0.650 120.829 120.200 -0.035 0.000 2.072 3 E HA -0.094 4.254 4.350 -0.004 0.000 0.191 3 E C 2.169 178.768 176.600 -0.000 0.000 0.985 3 E CA 0.471 56.859 56.400 -0.020 0.000 0.801 3 E CB -0.146 29.551 29.700 -0.004 0.000 0.750 3 E HN 0.295 nan 8.360 nan 0.000 0.452 4 I N 0.079 120.662 120.570 0.020 0.000 2.142 4 I HA -0.241 3.927 4.170 -0.004 0.000 0.240 4 I C 1.854 178.011 176.117 0.067 0.000 1.078 4 I CA 0.680 62.013 61.300 0.054 0.000 1.343 4 I CB -0.208 37.836 38.000 0.073 0.000 1.046 4 I HN 0.094 nan 8.210 nan 0.000 0.405 5 L N 0.728 121.974 121.223 0.039 0.000 2.042 5 L HA -0.177 4.161 4.340 -0.004 0.000 0.210 5 L C 2.509 179.346 176.870 -0.055 0.000 1.076 5 L CA 2.067 56.934 54.840 0.045 0.000 0.749 5 L CB -1.315 40.700 42.059 -0.073 0.000 0.893 5 L HN 0.259 nan 8.230 nan 0.000 0.432 6 A N -1.451 121.273 122.820 -0.160 0.000 2.216 6 A HA -0.134 4.184 4.320 -0.004 0.000 0.214 6 A C 2.313 179.917 177.584 0.034 0.000 1.160 6 A CA 0.870 52.832 52.037 -0.125 0.000 0.725 6 A CB -0.515 18.406 19.000 -0.132 0.000 0.784 6 A HN 0.369 nan 8.150 nan 0.000 0.472 7 R N -0.680 119.861 120.500 0.069 0.000 2.317 7 R HA 0.276 4.614 4.340 -0.004 0.000 0.208 7 R C 0.594 176.984 176.300 0.149 0.000 0.914 7 R CA 0.364 56.521 56.100 0.096 0.000 1.060 7 R CB 0.092 30.437 30.300 0.075 0.000 1.015 7 R HN 0.428 nan 8.270 nan 0.000 0.498 8 A N 0.017 122.978 122.820 0.235 0.000 2.401 8 A HA 0.415 4.732 4.320 -0.004 0.000 0.259 8 A C 1.377 179.112 177.584 0.251 0.000 1.103 8 A CA 0.043 52.245 52.037 0.275 0.000 0.789 8 A CB 0.523 19.763 19.000 0.400 0.000 1.035 8 A HN 0.342 nan 8.150 nan 0.000 0.491 9 G N 2.080 110.979 108.800 0.165 0.000 2.766 9 G HA2 -0.386 3.572 3.960 -0.004 0.000 0.222 9 G HA3 -0.386 3.572 3.960 -0.004 0.000 0.222 9 G C 1.488 176.460 174.900 0.121 0.000 1.225 9 G CA 1.666 46.840 45.100 0.124 0.000 0.784 9 G HN 1.250 nan 8.290 nan 0.000 0.631 10 I N 0.103 120.710 120.570 0.062 0.000 2.074 10 I HA -0.196 3.972 4.170 -0.004 0.000 0.238 10 I C 1.085 177.251 176.117 0.081 0.000 1.037 10 I CA 1.946 63.238 61.300 -0.014 0.000 1.301 10 I CB -0.268 37.618 38.000 -0.190 0.000 1.016 10 I HN 0.177 nan 8.210 nan 0.000 0.400 11 F N 2.123 122.147 119.950 0.124 0.000 2.334 11 F HA 0.546 5.070 4.527 -0.004 0.000 0.343 11 F C -0.018 175.813 175.800 0.051 0.000 1.136 11 F CA -1.667 56.376 58.000 0.072 0.000 1.237 11 F CB -1.156 37.875 39.000 0.052 0.000 1.525 11 F HN 0.180 nan 8.300 nan 0.000 0.528 12 Q N 2.122 122.076 119.800 0.256 0.000 2.563 12 Q HA 0.489 4.827 4.340 -0.004 0.000 0.232 12 Q C 0.594 176.646 176.000 0.087 0.000 1.106 12 Q CA -0.199 55.698 55.803 0.157 0.000 0.913 12 Q CB 0.768 29.587 28.738 0.136 0.000 1.175 12 Q HN 1.050 nan 8.270 nan 0.000 0.540 13 G N 1.871 110.704 108.800 0.053 0.000 2.417 13 G HA2 -0.187 3.771 3.960 -0.004 0.000 0.291 13 G HA3 -0.187 3.771 3.960 -0.004 0.000 0.291 13 G C -0.033 174.881 174.900 0.024 0.000 1.094 13 G CA 0.302 45.417 45.100 0.024 0.000 1.146 13 G HN 0.510 nan 8.290 nan 0.000 0.519 14 V N -0.543 119.383 119.914 0.021 0.000 3.054 14 V HA 0.328 4.446 4.120 -0.004 0.000 0.227 14 V C 1.043 177.132 176.094 -0.008 0.000 1.252 14 V CA 0.921 63.231 62.300 0.016 0.000 1.279 14 V CB 0.522 32.368 31.823 0.039 0.000 1.118 14 V HN 0.390 nan 8.190 nan 0.000 0.504 15 E N 1.457 121.643 120.200 -0.024 0.000 2.133 15 E HA 0.301 4.649 4.350 -0.004 0.000 0.274 15 E C -1.701 174.871 176.600 -0.047 0.000 0.930 15 E CA -1.936 54.440 56.400 -0.041 0.000 0.770 15 E CB 1.935 31.601 29.700 -0.058 0.000 1.104 15 E HN 0.194 nan 8.360 nan 0.000 0.403 16 P HA -0.065 nan 4.420 nan 0.000 0.216 16 P C 0.726 178.001 177.300 -0.042 0.000 1.150 16 P CA 1.024 64.103 63.100 -0.035 0.000 0.837 16 P CB 0.678 32.362 31.700 -0.026 0.000 0.786 17 S N -1.576 114.098 115.700 -0.044 0.000 2.882 17 S HA 0.288 4.756 4.470 -0.004 0.000 0.258 17 S C 1.589 176.158 174.600 -0.052 0.000 1.081 17 S CA 0.265 58.438 58.200 -0.045 0.000 0.886 17 S CB -0.118 63.062 63.200 -0.033 0.000 0.855 17 S HN 0.166 nan 8.310 nan 0.000 0.467 18 A N 1.036 123.823 122.820 -0.055 0.000 2.359 18 A HA 0.368 4.686 4.320 -0.004 0.000 0.240 18 A C 1.308 178.840 177.584 -0.087 0.000 1.306 18 A CA -0.082 51.918 52.037 -0.062 0.000 0.898 18 A CB -0.796 18.169 19.000 -0.057 0.000 0.956 18 A HN 0.408 nan 8.150 nan 0.000 0.497 19 I N -1.264 119.248 120.570 -0.097 0.000 3.176 19 I HA -0.074 4.094 4.170 -0.004 0.000 0.275 19 I C 2.155 178.194 176.117 -0.130 0.000 1.298 19 I CA 1.185 62.403 61.300 -0.136 0.000 1.445 19 I CB 0.147 38.040 38.000 -0.178 0.000 1.075 19 I HN 0.357 nan 8.210 nan 0.000 0.482 20 A N 0.014 122.784 122.820 -0.084 0.000 1.924 20 A HA 0.292 4.609 4.320 -0.004 0.000 0.211 20 A C 2.282 179.862 177.584 -0.007 0.000 1.198 20 A CA 0.689 52.696 52.037 -0.049 0.000 0.657 20 A CB -0.769 18.207 19.000 -0.040 0.000 0.852 20 A HN 0.359 nan 8.150 nan 0.000 0.454 21 A N -0.706 122.104 122.820 -0.016 0.000 2.255 21 A HA 0.327 4.645 4.320 -0.004 0.000 0.206 21 A C 1.686 179.295 177.584 0.040 0.000 1.193 21 A CA 0.735 52.778 52.037 0.010 0.000 0.794 21 A CB -0.501 18.495 19.000 -0.007 0.000 0.794 21 A HN 0.456 nan 8.150 nan 0.000 0.481 22 L N -2.711 118.532 121.223 0.034 0.000 2.467 22 L HA 0.033 4.371 4.340 -0.004 0.000 0.213 22 L C 2.430 179.570 176.870 0.451 0.000 1.053 22 L CA 0.859 55.772 54.840 0.121 0.000 0.847 22 L CB -0.511 41.290 42.059 -0.430 0.000 1.075 22 L HN 0.184 nan 8.230 nan 0.000 0.479 23 T N 0.138 114.880 114.554 0.313 0.000 2.788 23 T HA -0.177 4.171 4.350 -0.004 0.000 0.268 23 T C 1.790 176.621 174.700 0.219 0.000 1.044 23 T CA 1.329 63.618 62.100 0.316 0.000 1.139 23 T CB -0.083 68.866 68.868 0.134 0.000 0.867 23 T HN 0.192 nan 8.240 nan 0.000 0.454 24 K N 0.826 121.319 120.400 0.156 0.000 2.439 24 K HA 0.056 4.374 4.320 -0.004 0.000 0.197 24 K C 2.125 178.802 176.600 0.128 0.000 1.041 24 K CA 0.533 56.887 56.287 0.111 0.000 0.970 24 K CB 0.050 32.594 32.500 0.072 0.000 0.773 24 K HN 0.418 nan 8.250 nan 0.000 0.479 25 Q N 0.491 120.415 119.800 0.207 0.000 2.482 25 Q HA 0.036 4.374 4.340 -0.004 0.000 0.209 25 Q C -0.371 175.696 176.000 0.111 0.000 0.961 25 Q CA 0.467 56.390 55.803 0.199 0.000 0.945 25 Q CB 0.032 28.989 28.738 0.366 0.000 1.012 25 Q HN 0.257 nan 8.270 nan 0.000 0.515 26 L N 0.389 121.677 121.223 0.107 0.000 2.376 26 L HA 0.418 4.756 4.340 -0.004 0.000 0.275 26 L C -0.477 176.414 176.870 0.036 0.000 0.987 26 L CA -1.044 53.815 54.840 0.031 0.000 0.828 26 L CB 1.417 43.498 42.059 0.036 0.000 1.249 26 L HN -0.197 nan 8.230 nan 0.000 0.409 27 Q N 4.178 123.980 119.800 0.004 0.000 2.288 27 Q HA 0.449 4.787 4.340 -0.004 0.000 0.254 27 Q C -2.423 173.574 176.000 -0.005 0.000 0.932 27 Q CA -1.092 54.711 55.803 0.001 0.000 0.902 27 Q CB 1.254 29.985 28.738 -0.011 0.000 1.203 27 Q HN 0.322 nan 8.270 nan 0.000 0.415 28 P HA 0.149 nan 4.420 nan 0.000 0.273 28 P C -1.365 175.899 177.300 -0.061 0.000 1.250 28 P CA -0.396 62.699 63.100 -0.008 0.000 0.793 28 P CB 0.695 32.392 31.700 -0.004 0.000 1.011 29 V N 0.151 120.005 119.914 -0.100 0.000 2.655 29 V HA 0.326 4.444 4.120 -0.004 0.000 0.301 29 V C -1.049 174.786 176.094 -0.431 0.000 1.082 29 V CA -0.677 61.441 62.300 -0.305 0.000 0.899 29 V CB 1.983 33.581 31.823 -0.374 0.000 1.014 29 V HN 0.363 nan 8.190 nan 0.000 0.429 30 D N 3.845 123.961 120.400 -0.472 0.000 2.256 30 D HA 0.694 5.332 4.640 -0.004 0.000 0.240 30 D C -0.914 175.069 176.300 -0.529 0.000 1.062 30 D CA 0.097 53.886 54.000 -0.350 0.000 0.832 30 D CB 1.734 42.431 40.800 -0.171 0.000 1.135 30 D HN 0.299 nan 8.370 nan 0.000 0.484 31 F N 2.558 122.442 119.950 -0.111 0.000 2.495 31 F HA 0.392 4.917 4.527 -0.003 0.000 0.327 31 F C -1.795 173.924 175.800 -0.135 0.000 1.103 31 F CA -2.162 55.698 58.000 -0.234 0.000 0.949 31 F CB 1.701 40.554 39.000 -0.245 0.000 1.142 31 F HN 0.054 nan 8.300 nan 0.000 0.457 32 P HA 0.080 nan 4.420 nan 0.000 0.273 32 P C -0.441 176.915 177.300 0.094 0.000 1.250 32 P CA -0.588 62.554 63.100 0.069 0.000 0.793 32 P CB 0.801 32.549 31.700 0.080 0.000 1.011 33 R N 0.193 120.727 120.500 0.057 0.000 2.623 33 R HA 0.251 4.588 4.340 -0.004 0.000 0.271 33 R C 0.968 177.294 176.300 0.043 0.000 1.043 33 R CA 1.076 57.197 56.100 0.035 0.000 1.083 33 R CB -0.810 29.497 30.300 0.012 0.000 0.974 33 R HN 0.847 nan 8.270 nan 0.000 0.436 34 G N 2.454 111.263 108.800 0.014 0.000 2.221 34 G HA2 -0.307 3.651 3.960 -0.004 0.000 0.265 34 G HA3 -0.307 3.651 3.960 -0.004 0.000 0.265 34 G C -0.427 174.477 174.900 0.006 0.000 1.041 34 G CA 0.732 45.827 45.100 -0.008 0.000 0.807 34 G HN 0.891 nan 8.290 nan 0.000 0.502 35 H N 0.187 119.204 119.070 -0.089 0.000 2.467 35 H HA 0.604 5.158 4.556 -0.003 0.000 0.326 35 H C 0.391 175.597 175.328 -0.205 0.000 1.094 35 H CA 0.112 56.101 56.048 -0.098 0.000 1.253 35 H CB 1.024 30.761 29.762 -0.041 0.000 1.439 35 H HN 0.042 nan 8.280 nan 0.000 0.479 36 T N 6.298 120.526 114.554 -0.543 0.000 2.776 36 T HA 0.060 4.408 4.350 -0.004 0.000 0.292 36 T C 1.415 175.869 174.700 -0.410 0.000 0.921 36 T CA -0.344 61.511 62.100 -0.408 0.000 1.038 36 T CB 0.345 69.038 68.868 -0.293 0.000 0.910 36 T HN 0.487 nan 8.240 nan 0.000 0.536 37 V N 3.499 123.158 119.914 -0.424 0.000 2.358 37 V HA 0.055 4.172 4.120 -0.004 0.000 0.246 37 V C 0.486 176.485 176.094 -0.158 0.000 1.047 37 V CA 1.364 63.392 62.300 -0.453 0.000 1.035 37 V CB -0.681 30.669 31.823 -0.789 0.000 0.658 37 V HN 0.911 nan 8.190 nan 0.000 0.452 38 F N -2.196 117.689 119.950 -0.109 0.000 2.678 38 F HA 0.860 5.384 4.527 -0.004 0.000 0.308 38 F C -0.667 175.105 175.800 -0.046 0.000 1.118 38 F CA -1.481 56.499 58.000 -0.034 0.000 0.959 38 F CB 0.843 39.868 39.000 0.041 0.000 1.305 38 F HN -0.115 nan 8.300 nan 0.000 0.443 39 A N 0.824 123.803 122.820 0.264 0.000 2.337 39 A HA 0.631 4.948 4.320 -0.004 0.000 0.331 39 A C -0.600 177.091 177.584 0.179 0.000 1.137 39 A CA -0.910 51.210 52.037 0.138 0.000 0.807 39 A CB 0.736 19.768 19.000 0.053 0.000 1.250 39 A HN 0.865 nan 8.150 nan 0.000 0.468 40 E N 0.011 120.282 120.200 0.119 0.000 2.652 40 E HA 0.254 4.602 4.350 -0.004 0.000 0.255 40 E C 1.236 177.871 176.600 0.058 0.000 0.952 40 E CA 1.615 58.068 56.400 0.089 0.000 0.947 40 E CB 0.131 29.861 29.700 0.051 0.000 0.912 40 E HN 1.416 nan 8.360 nan 0.000 0.489 41 G N 3.141 111.966 108.800 0.042 0.000 2.179 41 G HA2 -0.326 3.631 3.960 -0.004 0.000 0.260 41 G HA3 -0.326 3.631 3.960 -0.004 0.000 0.260 41 G C 0.052 174.960 174.900 0.013 0.000 0.977 41 G CA 0.194 45.306 45.100 0.019 0.000 0.641 41 G HN 0.558 nan 8.290 nan 0.000 0.533 42 E N 1.857 122.070 120.200 0.023 0.000 2.343 42 E HA 0.382 4.730 4.350 -0.004 0.000 0.269 42 E C -1.913 174.672 176.600 -0.024 0.000 1.047 42 E CA -1.653 54.755 56.400 0.014 0.000 0.874 42 E CB 1.034 30.763 29.700 0.050 0.000 1.033 42 E HN 0.202 nan 8.360 nan 0.000 0.409 43 P HA 0.069 nan 4.420 nan 0.000 0.269 43 P C -0.460 176.794 177.300 -0.076 0.000 1.217 43 P CA -0.111 62.961 63.100 -0.047 0.000 0.783 43 P CB 0.673 32.356 31.700 -0.029 0.000 0.898 44 G N 0.391 109.124 108.800 -0.112 0.000 2.702 44 G HA2 0.490 4.448 3.960 -0.004 0.000 0.296 44 G HA3 0.490 4.448 3.960 -0.004 0.000 0.296 44 G C -1.394 173.414 174.900 -0.153 0.000 1.463 44 G CA -0.747 44.268 45.100 -0.140 0.000 0.890 44 G HN 0.499 nan 8.290 nan 0.000 0.534 45 D N -0.906 119.405 120.400 -0.148 0.000 2.712 45 D HA 0.226 4.863 4.640 -0.004 0.000 0.300 45 D C 0.371 176.539 176.300 -0.220 0.000 1.521 45 D CA -0.488 53.407 54.000 -0.175 0.000 0.790 45 D CB 0.638 41.356 40.800 -0.135 0.000 1.155 45 D HN 0.382 nan 8.370 nan 0.000 0.456 46 R N 1.723 122.081 120.500 -0.237 0.000 2.494 46 R HA 0.519 4.857 4.340 -0.004 0.000 0.305 46 R C -0.724 175.326 176.300 -0.417 0.000 0.959 46 R CA -0.890 54.998 56.100 -0.353 0.000 0.864 46 R CB 1.022 31.128 30.300 -0.323 0.000 1.159 46 R HN 0.148 nan 8.270 nan 0.000 0.446 47 L N 1.433 122.353 121.223 -0.506 0.000 2.334 47 L HA 0.637 4.974 4.340 -0.004 0.000 0.270 47 L C -1.335 175.127 176.870 -0.680 0.000 1.018 47 L CA -0.789 53.789 54.840 -0.436 0.000 0.811 47 L CB 0.868 42.730 42.059 -0.328 0.000 1.271 47 L HN 0.593 nan 8.230 nan 0.000 0.443 48 Y N 1.073 121.108 120.300 -0.442 0.000 2.499 48 Y HA 0.688 5.236 4.550 -0.004 0.000 0.347 48 Y C -0.084 175.613 175.900 -0.338 0.000 0.987 48 Y CA -0.719 57.102 58.100 -0.465 0.000 1.044 48 Y CB 2.355 40.280 38.460 -0.893 0.000 1.245 48 Y HN 0.460 nan 8.280 nan 0.000 0.461 49 I N 4.047 124.636 120.570 0.033 0.000 2.436 49 I HA 0.380 4.547 4.170 -0.004 0.000 0.289 49 I C -0.682 175.561 176.117 0.209 0.000 1.010 49 I CA -0.631 60.744 61.300 0.126 0.000 1.098 49 I CB 1.494 39.572 38.000 0.130 0.000 1.266 49 I HN 0.445 nan 8.210 nan 0.000 0.434 50 I N 6.428 127.160 120.570 0.270 0.000 2.496 50 I HA 0.139 4.307 4.170 -0.004 0.000 0.285 50 I C 0.918 177.161 176.117 0.210 0.000 1.080 50 I CA 0.236 61.702 61.300 0.277 0.000 1.404 50 I CB 1.153 39.335 38.000 0.304 0.000 1.403 50 I HN 0.642 nan 8.210 nan 0.000 0.539 51 I N 3.757 124.435 120.570 0.179 0.000 2.556 51 I HA -0.034 4.134 4.170 -0.004 0.000 0.251 51 I C 0.771 176.960 176.117 0.121 0.000 1.105 51 I CA 0.690 62.073 61.300 0.138 0.000 1.436 51 I CB 0.142 38.209 38.000 0.111 0.000 1.139 51 I HN 0.719 nan 8.210 nan 0.000 0.438 52 S N -0.389 115.382 115.700 0.119 0.000 2.579 52 S HA 0.796 5.264 4.470 -0.004 0.000 0.272 52 S C -0.315 174.342 174.600 0.095 0.000 1.141 52 S CA -0.175 58.083 58.200 0.097 0.000 0.843 52 S CB 1.822 65.063 63.200 0.067 0.000 1.122 52 S HN 0.655 nan 8.310 nan 0.000 0.468 53 G N 1.198 110.035 108.800 0.063 0.000 2.655 53 G HA2 0.119 4.077 3.960 -0.004 0.000 0.680 53 G HA3 0.119 4.077 3.960 -0.004 0.000 0.680 53 G C -1.574 173.337 174.900 0.017 0.000 1.302 53 G CA -0.806 44.313 45.100 0.031 0.000 0.872 53 G HN 0.844 nan 8.290 nan 0.000 0.540 54 K N -1.172 119.204 120.400 -0.040 0.000 2.385 54 K HA 0.753 5.071 4.320 -0.004 0.000 0.248 54 K C -1.025 175.510 176.600 -0.108 0.000 0.955 54 K CA -0.950 55.291 56.287 -0.076 0.000 0.816 54 K CB 2.993 35.384 32.500 -0.183 0.000 1.250 54 K HN 0.553 nan 8.250 nan 0.000 0.434 55 V N 2.612 122.429 119.914 -0.163 0.000 2.569 55 V HA 0.225 4.343 4.120 -0.004 0.000 0.301 55 V C -0.864 175.046 176.094 -0.306 0.000 1.044 55 V CA -1.003 61.097 62.300 -0.332 0.000 0.874 55 V CB 1.770 33.200 31.823 -0.654 0.000 1.002 55 V HN 0.747 nan 8.190 nan 0.000 0.424 56 K N 5.201 125.437 120.400 -0.273 0.000 2.172 56 K HA 0.681 4.998 4.320 -0.004 0.000 0.276 56 K C -1.044 175.402 176.600 -0.256 0.000 1.013 56 K CA -0.613 55.551 56.287 -0.204 0.000 0.913 56 K CB 1.744 34.161 32.500 -0.138 0.000 1.055 56 K HN 0.385 nan 8.250 nan 0.000 0.461 57 I N 2.694 123.157 120.570 -0.179 0.000 2.355 57 I HA 0.379 4.547 4.170 -0.004 0.000 0.288 57 I C 0.213 176.283 176.117 -0.078 0.000 0.999 57 I CA -0.231 60.978 61.300 -0.152 0.000 1.163 57 I CB 0.833 38.781 38.000 -0.086 0.000 1.316 57 I HN 0.977 nan 8.210 nan 0.000 0.454 58 G N 6.762 115.521 108.800 -0.069 0.000 2.574 58 G HA2 0.765 4.723 3.960 -0.004 0.000 0.299 58 G HA3 0.765 4.723 3.960 -0.004 0.000 0.299 58 G C -0.846 174.047 174.900 -0.012 0.000 1.298 58 G CA -0.593 44.481 45.100 -0.043 0.000 0.952 58 G HN 0.342 nan 8.290 nan 0.000 0.477 59 R N 0.045 120.540 120.500 -0.008 0.000 2.750 59 R HA 0.561 4.899 4.340 -0.004 0.000 0.281 59 R C -0.818 175.478 176.300 -0.007 0.000 0.972 59 R CA -0.962 55.139 56.100 0.002 0.000 0.912 59 R CB 2.629 32.933 30.300 0.007 0.000 1.187 59 R HN 0.648 nan 8.270 nan 0.000 0.464 60 R N 0.648 121.145 120.500 -0.004 0.000 2.534 60 R HA 0.621 4.959 4.340 -0.004 0.000 0.301 60 R C -0.815 175.482 176.300 -0.006 0.000 0.961 60 R CA -0.440 55.655 56.100 -0.009 0.000 0.871 60 R CB 1.823 32.116 30.300 -0.011 0.000 1.170 60 R HN 0.786 nan 8.270 nan 0.000 0.446 61 A N 5.171 127.986 122.820 -0.008 0.000 2.304 61 A HA 0.360 4.677 4.320 -0.004 0.000 0.271 61 A C -1.676 175.904 177.584 -0.006 0.000 1.091 61 A CA -1.433 50.600 52.037 -0.006 0.000 0.812 61 A CB 0.122 19.117 19.000 -0.008 0.000 1.056 61 A HN 0.685 nan 8.150 nan 0.000 0.489 62 P HA -0.248 nan 4.420 nan 0.000 0.226 62 P C 0.382 177.678 177.300 -0.007 0.000 1.154 62 P CA 2.256 65.353 63.100 -0.005 0.000 0.918 62 P CB -0.033 31.665 31.700 -0.005 0.000 0.790 63 D N -3.251 117.144 120.400 -0.008 0.000 2.395 63 D HA 0.250 4.887 4.640 -0.004 0.000 0.226 63 D C 1.237 177.531 176.300 -0.011 0.000 1.146 63 D CA 0.143 54.138 54.000 -0.009 0.000 0.830 63 D CB -0.703 40.092 40.800 -0.009 0.000 0.958 63 D HN 0.286 nan 8.370 nan 0.000 0.501 64 G N 0.328 109.121 108.800 -0.011 0.000 2.199 64 G HA2 -0.356 3.602 3.960 -0.004 0.000 0.254 64 G HA3 -0.356 3.602 3.960 -0.004 0.000 0.254 64 G C 0.424 175.315 174.900 -0.015 0.000 0.982 64 G CA -0.113 44.979 45.100 -0.013 0.000 0.632 64 G HN 0.477 nan 8.290 nan 0.000 0.529 65 R N 0.843 121.335 120.500 -0.014 0.000 2.734 65 R HA 0.540 4.877 4.340 -0.004 0.000 0.266 65 R C 0.221 176.511 176.300 -0.016 0.000 1.044 65 R CA 0.463 56.554 56.100 -0.016 0.000 1.128 65 R CB 0.437 30.728 30.300 -0.015 0.000 1.010 65 R HN 0.489 nan 8.270 nan 0.000 0.461 66 E N 0.348 120.536 120.200 -0.019 0.000 2.256 66 E HA 0.236 4.583 4.350 -0.004 0.000 0.267 66 E C -1.132 175.456 176.600 -0.020 0.000 0.892 66 E CA -0.757 55.631 56.400 -0.021 0.000 0.775 66 E CB 1.964 31.648 29.700 -0.027 0.000 1.207 66 E HN 0.489 nan 8.360 nan 0.000 0.420 67 N N 3.217 121.906 118.700 -0.018 0.000 2.238 67 N HA 0.364 5.101 4.740 -0.004 0.000 0.302 67 N C -1.398 174.100 175.510 -0.019 0.000 1.072 67 N CA -0.457 52.583 53.050 -0.016 0.000 0.792 67 N CB 1.038 39.519 38.487 -0.009 0.000 1.425 67 N HN 0.332 nan 8.380 nan 0.000 0.478 68 L N 3.742 124.954 121.223 -0.018 0.000 2.280 68 L HA 0.291 4.629 4.340 -0.004 0.000 0.287 68 L C 0.906 177.772 176.870 -0.008 0.000 1.023 68 L CA -0.714 54.114 54.840 -0.021 0.000 0.819 68 L CB 1.643 43.686 42.059 -0.028 0.000 1.212 68 L HN 0.572 nan 8.230 nan 0.000 0.420 69 L N 1.663 122.884 121.223 -0.003 0.000 2.072 69 L HA 0.091 4.429 4.340 -0.004 0.000 0.205 69 L C 1.079 177.959 176.870 0.017 0.000 1.079 69 L CA 1.386 56.233 54.840 0.012 0.000 0.752 69 L CB -0.483 41.590 42.059 0.023 0.000 0.906 69 L HN 0.702 nan 8.230 nan 0.000 0.436 70 T N -1.704 112.857 114.554 0.011 0.000 2.786 70 T HA 0.513 4.861 4.350 -0.004 0.000 0.316 70 T C -1.811 172.901 174.700 0.020 0.000 1.503 70 T CA -0.613 61.503 62.100 0.026 0.000 1.019 70 T CB 0.863 69.754 68.868 0.038 0.000 1.415 70 T HN -0.238 nan 8.240 nan 0.000 0.496 71 I N 3.525 124.139 120.570 0.073 0.000 2.406 71 I HA 0.474 4.641 4.170 -0.004 0.000 0.290 71 I C 0.079 176.305 176.117 0.181 0.000 0.999 71 I CA -0.888 60.476 61.300 0.106 0.000 1.124 71 I CB 1.447 39.571 38.000 0.206 0.000 1.289 71 I HN 0.625 nan 8.210 nan 0.000 0.441 72 M N 4.374 124.032 119.600 0.097 0.000 2.409 72 M HA 0.672 5.150 4.480 -0.004 0.000 0.329 72 M C 0.515 176.970 176.300 0.258 0.000 1.180 72 M CA -0.275 55.117 55.300 0.153 0.000 1.053 72 M CB 1.842 34.471 32.600 0.048 0.000 1.586 72 M HN 0.738 nan 8.290 nan 0.000 0.461 73 G N 1.369 110.370 108.800 0.335 0.000 2.921 73 G HA2 0.693 4.651 3.960 -0.004 0.000 0.291 73 G HA3 0.693 4.651 3.960 -0.004 0.000 0.291 73 G C -3.139 171.929 174.900 0.279 0.000 1.370 73 G CA -1.292 44.037 45.100 0.381 0.000 0.847 73 G HN 0.311 nan 8.290 nan 0.000 0.532 74 P HA 0.102 nan 4.420 nan 0.000 0.261 74 P C 0.444 177.854 177.300 0.183 0.000 1.165 74 P CA 1.527 64.743 63.100 0.193 0.000 0.759 74 P CB 0.872 32.671 31.700 0.165 0.000 0.772 75 S N -0.649 115.159 115.700 0.181 0.000 2.524 75 S HA -0.170 4.298 4.470 -0.004 0.000 0.254 75 S C 0.333 175.047 174.600 0.189 0.000 1.258 75 S CA 1.248 59.555 58.200 0.179 0.000 1.448 75 S CB -1.870 61.418 63.200 0.146 0.000 1.806 75 S HN 0.589 nan 8.310 nan 0.000 0.630 76 D N 1.424 121.948 120.400 0.207 0.000 2.345 76 D HA 0.414 5.052 4.640 -0.004 0.000 0.247 76 D C 0.163 176.626 176.300 0.273 0.000 1.108 76 D CA 0.159 54.293 54.000 0.223 0.000 0.894 76 D CB 0.515 41.454 40.800 0.231 0.000 1.203 76 D HN 0.441 nan 8.370 nan 0.000 0.430 77 M N 3.164 122.907 119.600 0.239 0.000 2.363 77 M HA 0.483 4.961 4.480 -0.004 0.000 0.343 77 M C -1.402 175.095 176.300 0.328 0.000 1.165 77 M CA -0.573 54.851 55.300 0.206 0.000 1.046 77 M CB 0.785 33.462 32.600 0.130 0.000 1.648 77 M HN 0.401 nan 8.290 nan 0.000 0.452 78 F N 1.111 121.183 119.950 0.203 0.000 2.664 78 F HA 0.821 5.346 4.527 -0.003 0.000 0.317 78 F C 0.381 176.380 175.800 0.332 0.000 1.108 78 F CA -0.353 57.787 58.000 0.233 0.000 0.957 78 F CB 0.840 39.957 39.000 0.195 0.000 1.365 78 F HN 0.764 nan 8.300 nan 0.000 0.475 79 G N 0.817 109.948 108.800 0.551 0.000 2.160 79 G HA2 -0.294 3.664 3.960 -0.004 0.000 0.251 79 G HA3 -0.294 3.664 3.960 -0.004 0.000 0.251 79 G C 0.647 175.515 174.900 -0.053 0.000 1.008 79 G CA 0.574 45.815 45.100 0.234 0.000 0.724 79 G HN 1.141 nan 8.290 nan 0.000 0.514 80 E N 0.049 120.237 120.200 -0.020 0.000 2.385 80 E HA 0.088 4.436 4.350 -0.004 0.000 0.194 80 E C 2.387 178.827 176.600 -0.267 0.000 1.013 80 E CA 0.440 56.708 56.400 -0.220 0.000 0.866 80 E CB -0.309 29.376 29.700 -0.025 0.000 0.832 80 E HN 0.551 nan 8.360 nan 0.000 0.500 81 L N 1.019 122.206 121.223 -0.060 0.000 2.056 81 L HA -0.066 4.272 4.340 -0.004 0.000 0.207 81 L C 2.315 179.143 176.870 -0.070 0.000 1.078 81 L CA 1.373 56.219 54.840 0.009 0.000 0.749 81 L CB -0.408 41.681 42.059 0.049 0.000 0.901 81 L HN 0.043 nan 8.230 nan 0.000 0.433 82 S N -0.200 115.411 115.700 -0.148 0.000 2.555 82 S HA 0.017 4.484 4.470 -0.004 0.000 0.230 82 S C 1.816 176.287 174.600 -0.215 0.000 0.978 82 S CA 0.428 58.532 58.200 -0.161 0.000 0.934 82 S CB -0.000 63.086 63.200 -0.190 0.000 0.766 82 S HN 0.216 nan 8.310 nan 0.000 0.533 83 I N 0.328 120.680 120.570 -0.363 0.000 2.333 83 I HA 0.032 4.200 4.170 -0.004 0.000 0.246 83 I C 1.518 177.433 176.117 -0.338 0.000 1.106 83 I CA 1.251 62.266 61.300 -0.477 0.000 1.411 83 I CB -1.288 36.202 38.000 -0.850 0.000 1.082 83 I HN 0.322 nan 8.210 nan 0.000 0.420 84 F N 0.131 120.054 119.950 -0.045 0.000 2.698 84 F HA 0.059 4.583 4.527 -0.004 0.000 0.295 84 F C 0.533 176.317 175.800 -0.027 0.000 1.124 84 F CA -0.015 57.966 58.000 -0.032 0.000 1.426 84 F CB 0.307 39.295 39.000 -0.021 0.000 1.120 84 F HN 0.008 nan 8.300 nan 0.000 0.583 85 D N 0.323 120.782 120.400 0.099 0.000 2.552 85 D HA 0.257 4.894 4.640 -0.004 0.000 0.285 85 D C -2.758 173.542 176.300 0.000 0.000 1.206 85 D CA -2.226 51.807 54.000 0.055 0.000 0.826 85 D CB 0.656 41.495 40.800 0.065 0.000 1.179 85 D HN -0.218 nan 8.370 nan 0.000 0.508 86 P HA 0.339 nan 4.420 nan 0.000 0.261 86 P C 0.223 177.503 177.300 -0.034 0.000 1.165 86 P CA 0.604 63.679 63.100 -0.041 0.000 0.759 86 P CB 0.897 32.577 31.700 -0.032 0.000 0.772 87 G N 3.101 111.872 108.800 -0.049 0.000 2.324 87 G HA2 0.316 4.274 3.960 -0.004 0.000 0.293 87 G HA3 0.316 4.274 3.960 -0.004 0.000 0.293 87 G C -3.368 171.498 174.900 -0.056 0.000 1.297 87 G CA -0.837 44.239 45.100 -0.040 0.000 0.853 87 G HN 0.333 nan 8.290 nan 0.000 0.535 88 P HA 0.372 nan 4.420 nan 0.000 0.276 88 P C -0.441 176.819 177.300 -0.067 0.000 1.252 88 P CA -0.512 62.556 63.100 -0.052 0.000 0.802 88 P CB 0.611 32.295 31.700 -0.027 0.000 1.035 89 R N 0.861 121.303 120.500 -0.097 0.000 2.537 89 R HA 0.072 4.410 4.340 -0.004 0.000 0.281 89 R C 1.197 177.496 176.300 -0.002 0.000 0.988 89 R CA 0.566 56.609 56.100 -0.095 0.000 1.077 89 R CB -1.075 29.158 30.300 -0.111 0.000 0.932 89 R HN 0.571 nan 8.270 nan 0.000 0.409 90 T N -2.609 111.960 114.554 0.024 0.000 3.069 90 T HA 0.183 4.531 4.350 -0.004 0.000 0.252 90 T C 0.559 175.304 174.700 0.075 0.000 1.053 90 T CA -0.181 61.945 62.100 0.043 0.000 0.964 90 T CB 0.482 69.370 68.868 0.032 0.000 1.005 90 T HN 0.284 nan 8.240 nan 0.000 0.532 91 S N 0.366 116.147 115.700 0.135 0.000 2.595 91 S HA 0.688 5.156 4.470 -0.004 0.000 0.281 91 S C -0.718 174.035 174.600 0.256 0.000 1.117 91 S CA -0.680 57.619 58.200 0.164 0.000 0.873 91 S CB 2.189 65.500 63.200 0.185 0.000 1.108 91 S HN 0.291 nan 8.310 nan 0.000 0.477 92 S N 1.363 117.129 115.700 0.110 0.000 2.578 92 S HA 0.766 5.233 4.470 -0.004 0.000 0.283 92 S C -0.491 173.946 174.600 -0.272 0.000 1.195 92 S CA -0.605 57.590 58.200 -0.007 0.000 1.050 92 S CB 1.408 64.568 63.200 -0.066 0.000 1.012 92 S HN 0.838 nan 8.310 nan 0.000 0.511 93 A N 2.437 124.817 122.820 -0.733 0.000 2.319 93 A HA 0.700 5.018 4.320 -0.004 0.000 0.310 93 A C -0.428 176.740 177.584 -0.694 0.000 1.152 93 A CA -0.634 50.856 52.037 -0.911 0.000 0.783 93 A CB 0.710 18.776 19.000 -1.557 0.000 1.184 93 A HN 0.627 nan 8.150 nan 0.000 0.474 94 T N 1.817 116.070 114.554 -0.503 0.000 2.841 94 T HA 0.390 4.738 4.350 -0.004 0.000 0.285 94 T C 0.067 174.581 174.700 -0.310 0.000 0.991 94 T CA -0.243 61.643 62.100 -0.358 0.000 0.966 94 T CB 1.395 70.119 68.868 -0.241 0.000 0.962 94 T HN 0.548 nan 8.240 nan 0.000 0.438 95 T N 3.076 117.479 114.554 -0.251 0.000 2.902 95 T HA 0.168 4.516 4.350 -0.004 0.000 0.301 95 T C 1.660 176.295 174.700 -0.108 0.000 1.012 95 T CA -0.065 61.936 62.100 -0.164 0.000 1.151 95 T CB -0.141 68.676 68.868 -0.084 0.000 0.946 95 T HN 0.649 nan 8.240 nan 0.000 0.542 96 I N 0.996 121.506 120.570 -0.101 0.000 4.057 96 I HA 0.283 4.451 4.170 -0.004 0.000 0.334 96 I C 0.736 176.818 176.117 -0.058 0.000 1.308 96 I CA -0.449 60.804 61.300 -0.078 0.000 1.125 96 I CB 0.273 38.221 38.000 -0.086 0.000 1.034 96 I HN 0.560 nan 8.210 nan 0.000 0.401 97 T N -2.033 112.493 114.554 -0.047 0.000 2.804 97 T HA 0.428 4.776 4.350 -0.004 0.000 0.290 97 T C -0.481 174.221 174.700 0.002 0.000 1.099 97 T CA -0.752 61.330 62.100 -0.030 0.000 1.011 97 T CB 1.765 70.606 68.868 -0.044 0.000 1.291 97 T HN 0.156 nan 8.240 nan 0.000 0.523 98 E N 0.165 120.373 120.200 0.013 0.000 2.384 98 E HA 0.465 4.812 4.350 -0.004 0.000 0.266 98 E C -0.889 175.745 176.600 0.056 0.000 1.012 98 E CA -0.410 56.013 56.400 0.037 0.000 0.901 98 E CB 1.014 30.728 29.700 0.023 0.000 0.967 98 E HN 0.348 nan 8.360 nan 0.000 0.435 99 V N 4.144 124.122 119.914 0.107 0.000 2.588 99 V HA 0.303 4.421 4.120 -0.004 0.000 0.304 99 V C -0.268 175.918 176.094 0.154 0.000 1.042 99 V CA -0.766 61.626 62.300 0.153 0.000 0.877 99 V CB 1.847 33.803 31.823 0.222 0.000 0.996 99 V HN 0.595 nan 8.190 nan 0.000 0.425 100 R N 2.943 123.515 120.500 0.120 0.000 2.294 100 R HA 0.842 5.180 4.340 -0.004 0.000 0.319 100 R C -0.337 176.055 176.300 0.153 0.000 0.984 100 R CA -0.229 55.923 56.100 0.087 0.000 0.861 100 R CB 1.920 32.254 30.300 0.056 0.000 1.104 100 R HN 0.833 nan 8.270 nan 0.000 0.451 101 A N 2.362 125.278 122.820 0.161 0.000 2.524 101 A HA 0.768 5.086 4.320 -0.004 0.000 0.286 101 A C -1.324 176.357 177.584 0.160 0.000 1.203 101 A CA -0.660 51.516 52.037 0.232 0.000 0.736 101 A CB 2.057 21.306 19.000 0.415 0.000 1.322 101 A HN 0.419 nan 8.150 nan 0.000 0.424 102 V N -0.522 119.490 119.914 0.163 0.000 3.040 102 V HA 0.825 4.943 4.120 -0.004 0.000 0.312 102 V C -0.291 175.821 176.094 0.029 0.000 1.115 102 V CA -0.075 62.281 62.300 0.093 0.000 0.998 102 V CB 2.348 34.237 31.823 0.111 0.000 1.042 102 V HN 1.214 nan 8.190 nan 0.000 0.433 103 S N 4.345 119.996 115.700 -0.081 0.000 2.569 103 S HA 0.882 5.350 4.470 -0.004 0.000 0.280 103 S C -1.155 173.267 174.600 -0.298 0.000 1.111 103 S CA -0.561 57.468 58.200 -0.285 0.000 0.887 103 S CB 1.601 64.656 63.200 -0.241 0.000 1.095 103 S HN 0.775 nan 8.310 nan 0.000 0.476 104 M N 3.099 122.457 119.600 -0.404 0.000 2.426 104 M HA 0.310 4.787 4.480 -0.004 0.000 0.289 104 M C -2.126 173.948 176.300 -0.376 0.000 1.168 104 M CA -0.515 54.555 55.300 -0.383 0.000 0.933 104 M CB 1.847 34.177 32.600 -0.451 0.000 1.750 104 M HN 0.866 nan 8.290 nan 0.000 0.494 105 D N 2.049 122.260 120.400 -0.314 0.000 2.440 105 D HA 0.342 4.980 4.640 -0.004 0.000 0.258 105 D C 0.579 176.722 176.300 -0.261 0.000 1.092 105 D CA -0.562 53.277 54.000 -0.267 0.000 1.016 105 D CB 0.848 41.531 40.800 -0.196 0.000 1.141 105 D HN 0.685 nan 8.370 nan 0.000 0.552 106 R N -0.373 119.996 120.500 -0.218 0.000 2.081 106 R HA -0.147 4.191 4.340 -0.004 0.000 0.235 106 R C 0.887 177.098 176.300 -0.148 0.000 1.131 106 R CA 1.470 57.454 56.100 -0.193 0.000 0.960 106 R CB -0.186 30.020 30.300 -0.156 0.000 0.856 106 R HN 0.481 nan 8.270 nan 0.000 0.436 107 D N 0.241 120.563 120.400 -0.129 0.000 2.117 107 D HA -0.111 4.527 4.640 -0.004 0.000 0.198 107 D C 1.772 178.004 176.300 -0.113 0.000 0.982 107 D CA 1.390 55.334 54.000 -0.094 0.000 0.828 107 D CB -0.169 40.587 40.800 -0.073 0.000 0.967 107 D HN 0.385 nan 8.370 nan 0.000 0.464 108 A N 1.312 124.025 122.820 -0.179 0.000 1.865 108 A HA -0.187 4.131 4.320 -0.004 0.000 0.217 108 A C 2.204 179.551 177.584 -0.396 0.000 1.191 108 A CA 1.218 53.088 52.037 -0.278 0.000 0.623 108 A CB -0.905 17.880 19.000 -0.358 0.000 0.826 108 A HN 0.240 nan 8.150 nan 0.000 0.444 109 L N -0.170 120.822 121.223 -0.385 0.000 2.013 109 L HA -0.180 4.158 4.340 -0.004 0.000 0.212 109 L C 2.440 179.270 176.870 -0.067 0.000 1.073 109 L CA 2.371 57.037 54.840 -0.289 0.000 0.753 109 L CB -0.702 41.218 42.059 -0.233 0.000 0.890 109 L HN 0.430 nan 8.230 nan 0.000 0.432 110 R N -1.134 119.341 120.500 -0.042 0.000 2.105 110 R HA -0.160 4.178 4.340 -0.004 0.000 0.239 110 R C 2.315 178.653 176.300 0.063 0.000 1.135 110 R CA 1.587 57.702 56.100 0.025 0.000 0.967 110 R CB -0.261 30.045 30.300 0.010 0.000 0.861 110 R HN 0.450 nan 8.270 nan 0.000 0.442 111 S N -0.393 115.340 115.700 0.055 0.000 2.370 111 S HA -0.143 4.325 4.470 -0.004 0.000 0.226 111 S C 0.324 175.094 174.600 0.283 0.000 1.033 111 S CA 0.992 59.274 58.200 0.137 0.000 1.011 111 S CB -0.150 63.128 63.200 0.130 0.000 0.852 111 S HN 0.420 nan 8.310 nan 0.000 0.457 112 W N 1.413 122.709 121.300 -0.007 0.000 2.979 112 W HA 0.460 5.118 4.660 -0.004 0.000 0.425 112 W C 0.686 177.204 176.519 -0.001 0.000 0.884 112 W CA -0.675 56.667 57.345 -0.005 0.000 2.044 112 W CB -1.256 28.190 29.460 -0.022 0.000 0.872 112 W HN 0.295 nan 8.180 nan 0.000 0.759 113 I N -1.440 119.249 120.570 0.198 0.000 5.061 113 I HA 0.035 4.203 4.170 -0.004 0.000 0.336 113 I C 2.100 178.264 176.117 0.077 0.000 1.247 113 I CA 0.442 61.814 61.300 0.121 0.000 1.418 113 I CB -0.365 37.695 38.000 0.101 0.000 1.467 113 I HN -0.123 nan 8.210 nan 0.000 0.510 114 A N 0.358 123.225 122.820 0.078 0.000 2.121 114 A HA -0.125 4.193 4.320 -0.004 0.000 0.218 114 A C 1.643 179.249 177.584 0.038 0.000 1.154 114 A CA 1.524 53.593 52.037 0.052 0.000 0.679 114 A CB -0.336 18.695 19.000 0.051 0.000 0.795 114 A HN 0.331 nan 8.150 nan 0.000 0.458 115 D N -0.350 120.073 120.400 0.039 0.000 2.301 115 D HA 0.009 4.647 4.640 -0.004 0.000 0.206 115 D C 0.481 176.788 176.300 0.012 0.000 0.979 115 D CA 0.603 54.613 54.000 0.016 0.000 0.874 115 D CB 0.110 40.908 40.800 -0.002 0.000 0.968 115 D HN 0.635 nan 8.370 nan 0.000 0.510 116 R N 0.779 121.294 120.500 0.025 0.000 2.718 116 R HA 0.258 4.595 4.340 -0.004 0.000 0.266 116 R C -2.468 173.850 176.300 0.030 0.000 1.776 116 R CA -1.106 55.006 56.100 0.020 0.000 1.567 116 R CB 0.935 31.240 30.300 0.008 0.000 1.336 116 R HN -0.185 nan 8.270 nan 0.000 0.619 117 P HA -0.169 nan 4.420 nan 0.000 0.221 117 P C 0.555 177.863 177.300 0.014 0.000 1.145 117 P CA 1.042 64.151 63.100 0.015 0.000 0.795 117 P CB 0.393 32.098 31.700 0.008 0.000 0.775 118 E N -0.334 119.876 120.200 0.017 0.000 2.204 118 E HA -0.115 4.233 4.350 -0.004 0.000 0.195 118 E C 2.087 178.705 176.600 0.029 0.000 0.990 118 E CA 0.679 57.090 56.400 0.019 0.000 0.821 118 E CB -0.383 29.329 29.700 0.020 0.000 0.750 118 E HN 0.349 nan 8.360 nan 0.000 0.477 119 I N 0.586 121.180 120.570 0.040 0.000 2.286 119 I HA -0.227 3.941 4.170 -0.004 0.000 0.245 119 I C 2.383 178.520 176.117 0.033 0.000 1.104 119 I CA 0.678 62.011 61.300 0.055 0.000 1.397 119 I CB -0.073 37.979 38.000 0.086 0.000 1.072 119 I HN -0.017 nan 8.210 nan 0.000 0.417 120 S N 0.157 115.867 115.700 0.016 0.000 2.370 120 S HA -0.267 4.200 4.470 -0.004 0.000 0.226 120 S C 1.901 176.473 174.600 -0.046 0.000 1.033 120 S CA 1.526 59.709 58.200 -0.030 0.000 1.011 120 S CB -0.302 62.880 63.200 -0.031 0.000 0.852 120 S HN 0.434 nan 8.310 nan 0.000 0.457 121 E N 0.907 121.094 120.200 -0.021 0.000 2.097 121 E HA -0.256 4.092 4.350 -0.004 0.000 0.196 121 E C 2.100 178.693 176.600 -0.013 0.000 1.000 121 E CA 1.361 57.750 56.400 -0.018 0.000 0.804 121 E CB -0.073 29.624 29.700 -0.004 0.000 0.740 121 E HN 0.567 nan 8.360 nan 0.000 0.454 122 Q N -0.312 119.491 119.800 0.006 0.000 2.172 122 Q HA -0.074 4.264 4.340 -0.004 0.000 0.200 122 Q C 2.314 178.323 176.000 0.015 0.000 0.964 122 Q CA 0.890 56.707 55.803 0.023 0.000 0.855 122 Q CB 0.106 28.875 28.738 0.051 0.000 0.918 122 Q HN 0.359 nan 8.270 nan 0.000 0.444 123 L N -0.014 121.203 121.223 -0.010 0.000 2.156 123 L HA -0.126 4.212 4.340 -0.004 0.000 0.208 123 L C 2.087 178.896 176.870 -0.100 0.000 1.095 123 L CA 0.676 55.495 54.840 -0.035 0.000 0.770 123 L CB -0.229 41.785 42.059 -0.075 0.000 0.914 123 L HN 0.224 nan 8.230 nan 0.000 0.439 124 L N -0.555 120.597 121.223 -0.118 0.000 2.141 124 L HA -0.165 4.173 4.340 -0.004 0.000 0.209 124 L C 2.815 179.657 176.870 -0.047 0.000 1.094 124 L CA 0.950 55.726 54.840 -0.107 0.000 0.763 124 L CB -0.437 41.564 42.059 -0.097 0.000 0.908 124 L HN 0.231 nan 8.230 nan 0.000 0.437 125 R N 0.006 120.493 120.500 -0.022 0.000 2.083 125 R HA -0.160 4.178 4.340 -0.004 0.000 0.237 125 R C 2.244 178.552 176.300 0.013 0.000 1.137 125 R CA 1.723 57.822 56.100 -0.001 0.000 0.951 125 R CB -0.229 30.078 30.300 0.010 0.000 0.851 125 R HN 0.131 nan 8.270 nan 0.000 0.434 126 V N 1.451 121.380 119.914 0.025 0.000 2.295 126 V HA -0.267 3.851 4.120 -0.004 0.000 0.246 126 V C 2.398 178.523 176.094 0.052 0.000 1.049 126 V CA 1.799 64.130 62.300 0.051 0.000 1.024 126 V CB -0.423 31.449 31.823 0.081 0.000 0.648 126 V HN 0.348 nan 8.190 nan 0.000 0.447 127 L N 0.058 121.303 121.223 0.037 0.000 2.046 127 L HA -0.166 4.172 4.340 -0.004 0.000 0.208 127 L C 2.698 179.584 176.870 0.026 0.000 1.077 127 L CA 1.631 56.495 54.840 0.039 0.000 0.747 127 L CB -0.805 41.256 42.059 0.003 0.000 0.896 127 L HN 0.369 nan 8.230 nan 0.000 0.432 128 A N -0.273 122.553 122.820 0.009 0.000 1.930 128 A HA -0.201 4.117 4.320 -0.004 0.000 0.217 128 A C 2.460 180.054 177.584 0.017 0.000 1.175 128 A CA 1.308 53.350 52.037 0.009 0.000 0.627 128 A CB -0.516 18.484 19.000 -0.001 0.000 0.815 128 A HN 0.302 nan 8.150 nan 0.000 0.443 129 R N -0.248 120.265 120.500 0.022 0.000 2.073 129 R HA -0.139 4.199 4.340 -0.004 0.000 0.234 129 R C 2.377 178.695 176.300 0.030 0.000 1.134 129 R CA 1.722 57.836 56.100 0.024 0.000 0.952 129 R CB -0.254 30.062 30.300 0.027 0.000 0.850 129 R HN 0.532 nan 8.270 nan 0.000 0.433 130 R N 0.176 120.701 120.500 0.041 0.000 2.081 130 R HA -0.097 4.241 4.340 -0.004 0.000 0.235 130 R C 2.465 178.790 176.300 0.041 0.000 1.131 130 R CA 1.369 57.498 56.100 0.048 0.000 0.960 130 R CB -0.380 29.962 30.300 0.069 0.000 0.856 130 R HN 0.242 nan 8.270 nan 0.000 0.436 131 L N 0.214 121.460 121.223 0.037 0.000 2.012 131 L HA -0.224 4.114 4.340 -0.004 0.000 0.210 131 L C 2.815 179.701 176.870 0.027 0.000 1.073 131 L CA 1.495 56.353 54.840 0.031 0.000 0.748 131 L CB -0.404 41.669 42.059 0.025 0.000 0.891 131 L HN 0.185 nan 8.230 nan 0.000 0.431 132 R N 0.189 120.703 120.500 0.024 0.000 2.083 132 R HA -0.235 4.103 4.340 -0.004 0.000 0.237 132 R C 2.508 178.823 176.300 0.024 0.000 1.137 132 R CA 1.912 58.025 56.100 0.022 0.000 0.951 132 R CB -0.208 30.102 30.300 0.017 0.000 0.851 132 R HN 0.240 nan 8.270 nan 0.000 0.434 133 R N -0.416 120.099 120.500 0.025 0.000 2.081 133 R HA -0.104 4.233 4.340 -0.004 0.000 0.235 133 R C 1.808 178.124 176.300 0.028 0.000 1.131 133 R CA 2.133 58.248 56.100 0.025 0.000 0.960 133 R CB -0.386 29.929 30.300 0.024 0.000 0.856 133 R HN 0.185 nan 8.270 nan 0.000 0.436 134 T N 1.252 115.824 114.554 0.030 0.000 2.788 134 T HA -0.066 4.282 4.350 -0.004 0.000 0.268 134 T C 1.461 176.178 174.700 0.029 0.000 1.044 134 T CA 1.414 63.531 62.100 0.029 0.000 1.139 134 T CB -0.260 68.627 68.868 0.032 0.000 0.867 134 T HN 0.347 nan 8.240 nan 0.000 0.454 135 N N 1.479 120.197 118.700 0.030 0.000 2.142 135 N HA -0.029 4.709 4.740 -0.004 0.000 0.186 135 N C 1.808 177.342 175.510 0.040 0.000 1.023 135 N CA 0.795 53.865 53.050 0.033 0.000 0.852 135 N CB -0.480 38.026 38.487 0.032 0.000 0.998 135 N HN 0.304 nan 8.380 nan 0.000 0.424 136 N N 1.345 120.067 118.700 0.036 0.000 2.120 136 N HA -0.074 4.664 4.740 -0.004 0.000 0.188 136 N C 1.273 176.809 175.510 0.043 0.000 1.024 136 N CA 0.816 53.890 53.050 0.040 0.000 0.852 136 N CB -0.649 37.857 38.487 0.031 0.000 1.003 136 N HN 0.455 nan 8.380 nan 0.000 0.424 137 N N 0.716 119.437 118.700 0.034 0.000 2.166 137 N HA -0.085 4.653 4.740 -0.004 0.000 0.186 137 N C 1.750 177.275 175.510 0.026 0.000 1.019 137 N CA 0.331 53.399 53.050 0.030 0.000 0.856 137 N CB -0.014 38.488 38.487 0.024 0.000 0.993 137 N HN 0.147 nan 8.380 nan 0.000 0.426 138 L N 1.040 122.278 121.223 0.025 0.000 2.017 138 L HA -0.138 4.200 4.340 -0.004 0.000 0.208 138 L C 2.383 179.265 176.870 0.021 0.000 1.073 138 L CA 1.141 55.989 54.840 0.013 0.000 0.745 138 L CB -0.517 41.553 42.059 0.018 0.000 0.894 138 L HN 0.187 nan 8.230 nan 0.000 0.432 139 A N -0.269 122.594 122.820 0.071 0.000 1.902 139 A HA -0.251 4.067 4.320 -0.004 0.000 0.217 139 A C 1.797 179.472 177.584 0.151 0.000 1.181 139 A CA 1.980 54.111 52.037 0.156 0.000 0.623 139 A CB -0.551 18.549 19.000 0.167 0.000 0.818 139 A HN 0.470 nan 8.150 nan 0.000 0.443 140 D N -0.427 120.028 120.400 0.091 0.000 2.117 140 D HA -0.123 4.514 4.640 -0.004 0.000 0.197 140 D C 1.836 178.159 176.300 0.037 0.000 0.987 140 D CA 1.182 55.230 54.000 0.079 0.000 0.829 140 D CB -0.524 40.310 40.800 0.058 0.000 0.961 140 D HN 0.323 nan 8.370 nan 0.000 0.460 141 L N 0.844 122.065 121.223 -0.003 0.000 2.013 141 L HA -0.179 4.159 4.340 -0.004 0.000 0.212 141 L C 1.974 178.775 176.870 -0.115 0.000 1.073 141 L CA 1.498 56.312 54.840 -0.044 0.000 0.753 141 L CB -0.331 41.699 42.059 -0.048 0.000 0.890 141 L HN -0.007 nan 8.230 nan 0.000 0.432 142 I N -1.782 118.648 120.570 -0.234 0.000 2.406 142 I HA -0.146 4.021 4.170 -0.004 0.000 0.249 142 I C 1.741 177.557 176.117 -0.502 0.000 1.122 142 I CA 1.330 62.318 61.300 -0.520 0.000 1.431 142 I CB -1.011 36.431 38.000 -0.930 0.000 1.087 142 I HN 0.180 nan 8.210 nan 0.000 0.424 143 F N 0.188 120.147 119.950 0.015 0.000 2.706 143 F HA 0.209 4.735 4.527 -0.002 0.000 0.313 143 F C 0.779 176.591 175.800 0.021 0.000 1.096 143 F CA -0.114 57.896 58.000 0.016 0.000 1.219 143 F CB -0.110 38.898 39.000 0.014 0.000 1.051 143 F HN -0.218 nan 8.300 nan 0.000 0.568 144 T N 1.148 115.796 114.554 0.158 0.000 2.856 144 T HA 0.338 4.686 4.350 -0.004 0.000 0.283 144 T C -0.528 174.221 174.700 0.081 0.000 1.008 144 T CA -0.810 61.360 62.100 0.117 0.000 0.997 144 T CB 1.707 70.637 68.868 0.103 0.000 0.992 144 T HN 0.004 nan 8.240 nan 0.000 0.454 145 D N 1.560 122.009 120.400 0.082 0.000 2.377 145 D HA 0.129 4.767 4.640 -0.004 0.000 0.245 145 D C 1.392 177.731 176.300 0.065 0.000 1.196 145 D CA -0.695 53.344 54.000 0.064 0.000 0.962 145 D CB 0.347 41.187 40.800 0.066 0.000 1.127 145 D HN 0.158 nan 8.370 nan 0.000 0.471 146 V N 0.918 120.858 119.914 0.043 0.000 2.287 146 V HA -0.157 3.961 4.120 -0.004 0.000 0.248 146 V C -0.777 175.356 176.094 0.064 0.000 1.053 146 V CA 2.048 64.369 62.300 0.036 0.000 1.027 146 V CB -1.591 30.234 31.823 0.004 0.000 0.646 146 V HN 0.606 nan 8.190 nan 0.000 0.447 147 P HA -0.119 nan 4.420 nan 0.000 0.216 147 P C 1.698 179.193 177.300 0.324 0.000 1.150 147 P CA 1.869 65.064 63.100 0.158 0.000 0.837 147 P CB -0.337 31.451 31.700 0.146 0.000 0.786 148 G N -0.157 108.776 108.800 0.221 0.000 2.422 148 G HA2 -0.236 3.722 3.960 -0.004 0.000 0.218 148 G HA3 -0.236 3.722 3.960 -0.004 0.000 0.218 148 G C 1.640 176.629 174.900 0.149 0.000 1.146 148 G CA 0.451 45.661 45.100 0.183 0.000 0.769 148 G HN 0.234 nan 8.290 nan 0.000 0.547 149 R N -0.289 120.285 120.500 0.124 0.000 2.090 149 R HA 0.040 4.378 4.340 -0.004 0.000 0.228 149 R C 2.654 179.021 176.300 0.111 0.000 1.110 149 R CA 0.880 57.036 56.100 0.094 0.000 0.973 149 R CB -0.428 29.910 30.300 0.063 0.000 0.869 149 R HN 0.278 nan 8.270 nan 0.000 0.440 150 V N 1.194 121.199 119.914 0.151 0.000 2.287 150 V HA -0.281 3.837 4.120 -0.004 0.000 0.248 150 V C 2.463 178.711 176.094 0.256 0.000 1.053 150 V CA 2.073 64.487 62.300 0.190 0.000 1.027 150 V CB -0.826 31.117 31.823 0.200 0.000 0.646 150 V HN 0.417 nan 8.190 nan 0.000 0.447 151 A N -0.287 122.731 122.820 0.330 0.000 1.883 151 A HA -0.280 4.038 4.320 -0.004 0.000 0.217 151 A C 2.305 179.930 177.584 0.068 0.000 1.186 151 A CA 2.258 54.385 52.037 0.149 0.000 0.624 151 A CB -0.521 18.494 19.000 0.025 0.000 0.822 151 A HN 0.545 nan 8.150 nan 0.000 0.444 152 K N -0.906 119.536 120.400 0.071 0.000 2.032 152 K HA -0.181 4.137 4.320 -0.004 0.000 0.209 152 K C 2.397 179.024 176.600 0.045 0.000 1.048 152 K CA 1.572 57.885 56.287 0.044 0.000 0.927 152 K CB -0.189 32.339 32.500 0.047 0.000 0.712 152 K HN 0.412 nan 8.250 nan 0.000 0.441 153 Q N 0.711 120.546 119.800 0.059 0.000 2.084 153 Q HA -0.113 4.225 4.340 -0.004 0.000 0.202 153 Q C 2.252 178.285 176.000 0.055 0.000 0.978 153 Q CA 1.268 57.101 55.803 0.049 0.000 0.844 153 Q CB -0.290 28.473 28.738 0.042 0.000 0.898 153 Q HN 0.379 nan 8.270 nan 0.000 0.426 154 L N 0.061 121.326 121.223 0.071 0.000 2.042 154 L HA -0.198 4.140 4.340 -0.004 0.000 0.210 154 L C 2.431 179.339 176.870 0.064 0.000 1.076 154 L CA 0.970 55.857 54.840 0.080 0.000 0.749 154 L CB -0.549 41.575 42.059 0.108 0.000 0.893 154 L HN 0.199 nan 8.230 nan 0.000 0.432 155 L N -0.922 120.322 121.223 0.036 0.000 2.141 155 L HA -0.209 4.129 4.340 -0.004 0.000 0.209 155 L C 2.657 179.535 176.870 0.013 0.000 1.094 155 L CA 1.104 55.952 54.840 0.014 0.000 0.763 155 L CB -0.418 41.634 42.059 -0.012 0.000 0.908 155 L HN 0.327 nan 8.230 nan 0.000 0.437 156 Q N -0.165 119.645 119.800 0.018 0.000 2.079 156 Q HA -0.165 4.173 4.340 -0.004 0.000 0.200 156 Q C 2.399 178.400 176.000 0.001 0.000 0.974 156 Q CA 1.214 57.019 55.803 0.003 0.000 0.840 156 Q CB -0.104 28.640 28.738 0.009 0.000 0.898 156 Q HN 0.483 nan 8.270 nan 0.000 0.430 157 L N 0.166 121.422 121.223 0.055 0.000 2.012 157 L HA -0.230 4.107 4.340 -0.004 0.000 0.210 157 L C 2.491 179.430 176.870 0.117 0.000 1.073 157 L CA 1.143 56.063 54.840 0.134 0.000 0.748 157 L CB -0.587 41.595 42.059 0.206 0.000 0.891 157 L HN 0.238 nan 8.230 nan 0.000 0.431 158 A N -0.804 122.071 122.820 0.091 0.000 1.972 158 A HA -0.259 4.059 4.320 -0.004 0.000 0.219 158 A C 2.186 179.783 177.584 0.020 0.000 1.169 158 A CA 1.575 53.656 52.037 0.073 0.000 0.635 158 A CB -0.435 18.597 19.000 0.054 0.000 0.810 158 A HN 0.505 nan 8.150 nan 0.000 0.446 159 Q N -1.561 118.228 119.800 -0.019 0.000 2.167 159 Q HA -0.152 4.186 4.340 -0.004 0.000 0.202 159 Q C 2.273 178.209 176.000 -0.106 0.000 0.970 159 Q CA 1.621 57.394 55.803 -0.050 0.000 0.855 159 Q CB -0.039 28.667 28.738 -0.053 0.000 0.911 159 Q HN 0.620 nan 8.270 nan 0.000 0.438 160 R N -0.845 119.526 120.500 -0.214 0.000 2.146 160 R HA 0.029 4.367 4.340 -0.004 0.000 0.206 160 R C 0.656 176.668 176.300 -0.480 0.000 1.049 160 R CA 1.054 56.867 56.100 -0.478 0.000 1.029 160 R CB 0.324 30.132 30.300 -0.821 0.000 0.949 160 R HN 0.101 nan 8.270 nan 0.000 0.471 161 F N -0.768 119.208 119.950 0.042 0.000 2.767 161 F HA 0.499 5.024 4.527 -0.004 0.000 0.323 161 F C 1.047 176.868 175.800 0.034 0.000 1.091 161 F CA -0.339 57.685 58.000 0.041 0.000 1.192 161 F CB 0.049 39.080 39.000 0.051 0.000 1.056 161 F HN 0.026 nan 8.300 nan 0.000 0.571 162 G N 0.745 109.638 108.800 0.155 0.000 2.527 162 G HA2 0.454 4.412 3.960 -0.004 0.000 0.248 162 G HA3 0.454 4.412 3.960 -0.004 0.000 0.248 162 G C -0.296 174.653 174.900 0.081 0.000 1.231 162 G CA 0.011 45.177 45.100 0.110 0.000 0.838 162 G HN 0.116 nan 8.290 nan 0.000 0.570 163 T N -1.076 113.517 114.554 0.064 0.000 2.912 163 T HA 0.506 4.854 4.350 -0.004 0.000 0.299 163 T C -0.483 174.238 174.700 0.035 0.000 1.052 163 T CA -0.867 61.261 62.100 0.047 0.000 0.996 163 T CB 2.125 71.019 68.868 0.044 0.000 1.070 163 T HN 0.466 nan 8.240 nan 0.000 0.465 164 Q N 1.116 120.932 119.800 0.026 0.000 2.337 164 Q HA 0.304 4.642 4.340 -0.004 0.000 0.270 164 Q C -0.356 175.656 176.000 0.020 0.000 1.002 164 Q CA 0.344 56.160 55.803 0.021 0.000 0.888 164 Q CB 0.661 29.408 28.738 0.015 0.000 1.222 164 Q HN 0.828 nan 8.270 nan 0.000 0.400 165 E N 3.200 123.412 120.200 0.019 0.000 2.580 165 E HA 0.436 4.783 4.350 -0.004 0.000 0.248 165 E C 0.044 176.653 176.600 0.016 0.000 1.018 165 E CA 0.136 56.547 56.400 0.018 0.000 0.775 165 E CB -0.234 29.478 29.700 0.020 0.000 1.378 165 E HN 0.887 nan 8.360 nan 0.000 0.401 166 G N 2.899 111.707 108.800 0.013 0.000 2.591 166 G HA2 -0.388 3.570 3.960 -0.004 0.000 0.298 166 G HA3 -0.388 3.570 3.960 -0.004 0.000 0.298 166 G C 0.716 175.621 174.900 0.010 0.000 1.195 166 G CA -0.092 45.014 45.100 0.011 0.000 0.989 166 G HN 0.779 nan 8.290 nan 0.000 0.551 167 G N 0.697 109.503 108.800 0.010 0.000 3.440 167 G HA2 0.699 4.656 3.960 -0.004 0.000 0.263 167 G HA3 0.699 4.656 3.960 -0.004 0.000 0.263 167 G C 0.262 175.168 174.900 0.009 0.000 1.236 167 G CA 1.598 46.703 45.100 0.007 0.000 0.927 167 G HN 1.877 nan 8.290 nan 0.000 0.530 168 A N -0.520 122.308 122.820 0.014 0.000 2.532 168 A HA 0.779 5.096 4.320 -0.004 0.000 0.290 168 A C -1.788 175.809 177.584 0.022 0.000 1.143 168 A CA -0.680 51.369 52.037 0.020 0.000 0.728 168 A CB 1.847 20.864 19.000 0.029 0.000 1.317 168 A HN 0.325 nan 8.150 nan 0.000 0.414 169 L N 0.734 121.974 121.223 0.028 0.000 2.319 169 L HA 0.651 4.989 4.340 -0.004 0.000 0.281 169 L C 0.069 176.968 176.870 0.048 0.000 1.005 169 L CA -0.363 54.498 54.840 0.034 0.000 0.828 169 L CB 1.201 43.278 42.059 0.030 0.000 1.227 169 L HN 0.764 nan 8.230 nan 0.000 0.415 170 R N 3.570 124.098 120.500 0.046 0.000 2.298 170 R HA 0.616 4.954 4.340 -0.004 0.000 0.310 170 R C -1.473 174.867 176.300 0.066 0.000 1.068 170 R CA -0.203 55.925 56.100 0.048 0.000 0.957 170 R CB 0.789 31.108 30.300 0.032 0.000 1.003 170 R HN 0.464 nan 8.270 nan 0.000 0.454 171 V N 4.756 124.718 119.914 0.080 0.000 2.325 171 V HA 0.238 4.356 4.120 -0.004 0.000 0.280 171 V C -0.473 175.656 176.094 0.057 0.000 1.016 171 V CA -0.717 61.658 62.300 0.125 0.000 0.818 171 V CB 1.581 33.516 31.823 0.187 0.000 1.019 171 V HN 0.856 nan 8.190 nan 0.000 0.434 172 T N 3.952 118.506 114.554 -0.000 0.000 2.997 172 T HA 0.190 4.538 4.350 -0.004 0.000 0.311 172 T C 1.038 175.613 174.700 -0.207 0.000 1.079 172 T CA -0.046 61.960 62.100 -0.156 0.000 0.982 172 T CB -0.152 68.645 68.868 -0.118 0.000 1.032 172 T HN 0.932 nan 8.240 nan 0.000 0.581 173 H N 0.434 119.467 119.070 -0.062 0.000 2.544 173 H HA 0.225 4.779 4.556 -0.003 0.000 0.269 173 H C 0.637 175.862 175.328 -0.171 0.000 0.970 173 H CA -0.152 55.828 56.048 -0.113 0.000 1.219 173 H CB 0.010 29.779 29.762 0.011 0.000 1.421 173 H HN 0.466 nan 8.280 nan 0.000 0.555 174 D N 0.111 120.367 120.400 -0.240 0.000 2.911 174 D HA -0.167 4.471 4.640 -0.004 0.000 0.227 174 D C -0.626 175.701 176.300 0.045 0.000 1.164 174 D CA 0.838 54.768 54.000 -0.117 0.000 0.782 174 D CB -1.308 39.402 40.800 -0.150 0.000 1.094 174 D HN 0.439 nan 8.370 nan 0.000 0.425 175 L N -0.268 121.151 121.223 0.326 0.000 2.334 175 L HA 0.406 4.744 4.340 -0.004 0.000 0.272 175 L C 1.174 178.149 176.870 0.175 0.000 1.020 175 L CA -0.510 54.455 54.840 0.208 0.000 0.812 175 L CB 1.903 44.029 42.059 0.112 0.000 1.264 175 L HN -0.222 nan 8.230 nan 0.000 0.439 176 T N -0.204 114.389 114.554 0.066 0.000 2.849 176 T HA 0.068 4.415 4.350 -0.004 0.000 0.284 176 T C 0.962 175.677 174.700 0.026 0.000 1.004 176 T CA -0.165 61.961 62.100 0.043 0.000 1.021 176 T CB 1.265 70.139 68.868 0.011 0.000 1.013 176 T HN 0.635 nan 8.240 nan 0.000 0.527 177 Q N 0.505 120.318 119.800 0.020 0.000 2.096 177 Q HA -0.214 4.124 4.340 -0.004 0.000 0.208 177 Q C 2.003 177.992 176.000 -0.018 0.000 0.993 177 Q CA 2.016 57.819 55.803 -0.001 0.000 0.862 177 Q CB -0.036 28.701 28.738 -0.001 0.000 0.915 177 Q HN 0.583 nan 8.270 nan 0.000 0.416 178 E N 0.523 120.714 120.200 -0.016 0.000 2.077 178 E HA -0.170 4.178 4.350 -0.004 0.000 0.193 178 E C 1.710 178.294 176.600 -0.026 0.000 0.989 178 E CA 1.209 57.596 56.400 -0.021 0.000 0.800 178 E CB -0.023 29.665 29.700 -0.019 0.000 0.746 178 E HN 0.378 nan 8.360 nan 0.000 0.452 179 E N 0.116 120.301 120.200 -0.026 0.000 2.106 179 E HA -0.127 4.221 4.350 -0.004 0.000 0.192 179 E C 2.067 178.640 176.600 -0.044 0.000 0.984 179 E CA 0.724 57.105 56.400 -0.031 0.000 0.806 179 E CB -0.166 29.519 29.700 -0.025 0.000 0.750 179 E HN 0.247 nan 8.360 nan 0.000 0.458 180 I N 1.279 121.810 120.570 -0.065 0.000 2.208 180 I HA -0.310 3.857 4.170 -0.004 0.000 0.245 180 I C 2.475 178.561 176.117 -0.052 0.000 1.097 180 I CA 1.223 62.468 61.300 -0.092 0.000 1.363 180 I CB -0.231 37.689 38.000 -0.134 0.000 1.051 180 I HN 0.098 nan 8.210 nan 0.000 0.413 181 A N -0.223 122.573 122.820 -0.040 0.000 1.929 181 A HA -0.194 4.123 4.320 -0.004 0.000 0.216 181 A C 2.241 179.811 177.584 -0.024 0.000 1.176 181 A CA 1.151 53.170 52.037 -0.030 0.000 0.628 181 A CB -0.469 18.513 19.000 -0.029 0.000 0.816 181 A HN 0.443 nan 8.150 nan 0.000 0.444 182 Q N -1.009 118.775 119.800 -0.026 0.000 2.124 182 Q HA -0.141 4.197 4.340 -0.004 0.000 0.202 182 Q C 2.020 178.009 176.000 -0.018 0.000 0.977 182 Q CA 1.412 57.201 55.803 -0.023 0.000 0.850 182 Q CB -0.294 28.428 28.738 -0.027 0.000 0.901 182 Q HN 0.575 nan 8.270 nan 0.000 0.429 183 L N -0.077 121.135 121.223 -0.020 0.000 2.056 183 L HA -0.136 4.202 4.340 -0.004 0.000 0.207 183 L C 2.049 178.918 176.870 -0.002 0.000 1.078 183 L CA 1.345 56.179 54.840 -0.011 0.000 0.749 183 L CB -0.306 41.745 42.059 -0.014 0.000 0.901 183 L HN -0.007 nan 8.230 nan 0.000 0.433 184 V N 0.310 120.222 119.914 -0.004 0.000 2.407 184 V HA 0.011 4.129 4.120 -0.004 0.000 0.248 184 V C 1.685 177.781 176.094 0.003 0.000 1.055 184 V CA 1.268 63.571 62.300 0.006 0.000 1.049 184 V CB -1.399 30.429 31.823 0.008 0.000 0.662 184 V HN 0.742 nan 8.190 nan 0.000 0.455 185 G N -0.356 108.441 108.800 -0.005 0.000 2.203 185 G HA2 0.136 4.093 3.960 -0.004 0.000 0.231 185 G HA3 0.136 4.093 3.960 -0.004 0.000 0.231 185 G C -0.125 174.769 174.900 -0.010 0.000 1.058 185 G CA 0.279 45.374 45.100 -0.008 0.000 0.781 185 G HN 1.274 nan 8.290 nan 0.000 0.496 186 A N -0.805 122.008 122.820 -0.012 0.000 2.569 186 A HA 1.001 5.319 4.320 -0.004 0.000 0.290 186 A C 0.470 178.042 177.584 -0.020 0.000 1.136 186 A CA 0.521 52.549 52.037 -0.015 0.000 0.710 186 A CB 0.813 19.806 19.000 -0.011 0.000 1.303 186 A HN 2.036 nan 8.150 nan 0.000 0.413 187 S N 0.157 115.843 115.700 -0.022 0.000 2.563 187 S HA 0.122 4.589 4.470 -0.004 0.000 0.284 187 S C 1.029 175.612 174.600 -0.029 0.000 1.331 187 S CA 0.332 58.517 58.200 -0.025 0.000 1.047 187 S CB 0.464 63.648 63.200 -0.025 0.000 0.859 187 S HN 0.740 nan 8.310 nan 0.000 0.514 188 R N 1.363 121.846 120.500 -0.028 0.000 2.083 188 R HA -0.165 4.173 4.340 -0.004 0.000 0.237 188 R C 2.493 178.771 176.300 -0.037 0.000 1.137 188 R CA 2.037 58.118 56.100 -0.031 0.000 0.951 188 R CB -0.518 29.765 30.300 -0.027 0.000 0.851 188 R HN 0.993 nan 8.270 nan 0.000 0.434 189 E N 0.165 120.343 120.200 -0.036 0.000 2.070 189 E HA -0.222 4.126 4.350 -0.004 0.000 0.197 189 E C 1.692 178.260 176.600 -0.053 0.000 1.004 189 E CA 2.118 58.493 56.400 -0.042 0.000 0.805 189 E CB -0.112 29.567 29.700 -0.036 0.000 0.744 189 E HN 0.425 nan 8.360 nan 0.000 0.451 190 T N -1.746 112.778 114.554 -0.050 0.000 2.942 190 T HA 0.000 4.348 4.350 -0.004 0.000 0.265 190 T C 2.051 176.705 174.700 -0.076 0.000 1.062 190 T CA 0.927 62.991 62.100 -0.060 0.000 1.139 190 T CB -0.281 68.561 68.868 -0.044 0.000 0.883 190 T HN 0.065 nan 8.240 nan 0.000 0.468 191 V N 2.797 122.674 119.914 -0.062 0.000 2.358 191 V HA -0.145 3.973 4.120 -0.004 0.000 0.246 191 V C 2.710 178.748 176.094 -0.092 0.000 1.047 191 V CA 1.852 64.112 62.300 -0.068 0.000 1.035 191 V CB -0.807 30.991 31.823 -0.042 0.000 0.658 191 V HN 0.484 nan 8.190 nan 0.000 0.452 192 N N 0.119 118.773 118.700 -0.077 0.000 2.142 192 N HA -0.143 4.595 4.740 -0.004 0.000 0.186 192 N C 1.828 177.270 175.510 -0.113 0.000 1.023 192 N CA 1.194 54.198 53.050 -0.078 0.000 0.852 192 N CB -0.305 38.148 38.487 -0.056 0.000 0.998 192 N HN 0.453 nan 8.380 nan 0.000 0.424 193 K N 0.684 121.012 120.400 -0.121 0.000 2.044 193 K HA -0.078 4.240 4.320 -0.004 0.000 0.210 193 K C 1.948 178.402 176.600 -0.243 0.000 1.049 193 K CA 1.433 57.631 56.287 -0.149 0.000 0.927 193 K CB -0.118 32.309 32.500 -0.120 0.000 0.713 193 K HN 0.141 nan 8.250 nan 0.000 0.443 194 A N 1.064 123.697 122.820 -0.312 0.000 1.877 194 A HA -0.158 4.160 4.320 -0.004 0.000 0.216 194 A C 2.100 179.170 177.584 -0.857 0.000 1.186 194 A CA 1.376 53.032 52.037 -0.634 0.000 0.620 194 A CB -0.722 17.958 19.000 -0.533 0.000 0.822 194 A HN 0.254 nan 8.150 nan 0.000 0.443 195 L N -0.670 120.300 121.223 -0.422 0.000 2.043 195 L HA -0.257 4.080 4.340 -0.004 0.000 0.212 195 L C 3.098 179.887 176.870 -0.134 0.000 1.075 195 L CA 1.231 55.958 54.840 -0.188 0.000 0.752 195 L CB -0.625 41.406 42.059 -0.047 0.000 0.891 195 L HN 0.456 nan 8.230 nan 0.000 0.432 196 A N -0.058 122.668 122.820 -0.156 0.000 1.902 196 A HA -0.234 4.083 4.320 -0.004 0.000 0.217 196 A C 1.904 179.428 177.584 -0.100 0.000 1.181 196 A CA 2.050 54.028 52.037 -0.099 0.000 0.623 196 A CB -0.567 18.369 19.000 -0.106 0.000 0.818 196 A HN 0.363 nan 8.150 nan 0.000 0.443 197 D N -0.432 119.843 120.400 -0.208 0.000 2.104 197 D HA -0.143 4.494 4.640 -0.004 0.000 0.194 197 D C 1.703 177.936 176.300 -0.112 0.000 0.994 197 D CA 1.253 55.144 54.000 -0.181 0.000 0.830 197 D CB -0.553 40.085 40.800 -0.269 0.000 0.959 197 D HN 0.639 nan 8.370 nan 0.000 0.452 198 F N 0.979 120.815 119.950 -0.190 0.000 2.171 198 F HA -0.139 4.386 4.527 -0.003 0.000 0.300 198 F C 2.553 178.257 175.800 -0.159 0.000 1.090 198 F CA 0.388 58.249 58.000 -0.232 0.000 1.293 198 F CB -0.150 38.891 39.000 0.067 0.000 1.013 198 F HN -0.044 nan 8.300 nan 0.000 0.486 199 A N -0.243 122.652 122.820 0.125 0.000 1.902 199 A HA -0.277 4.041 4.320 -0.004 0.000 0.217 199 A C 1.789 179.391 177.584 0.030 0.000 1.181 199 A CA 2.060 54.144 52.037 0.079 0.000 0.623 199 A CB -1.135 17.909 19.000 0.073 0.000 0.818 199 A HN 0.475 nan 8.150 nan 0.000 0.443 200 H N -0.434 118.582 119.070 -0.090 0.000 2.326 200 H HA 0.006 4.560 4.556 -0.003 0.000 0.301 200 H C 2.088 177.330 175.328 -0.143 0.000 1.081 200 H CA 1.840 57.827 56.048 -0.102 0.000 1.334 200 H CB -0.111 29.585 29.762 -0.109 0.000 1.385 200 H HN 0.366 nan 8.280 nan 0.000 0.504 201 R N -0.615 119.708 120.500 -0.295 0.000 2.293 201 R HA 0.017 4.355 4.340 -0.004 0.000 0.219 201 R C 1.133 177.255 176.300 -0.297 0.000 1.091 201 R CA 0.796 56.609 56.100 -0.478 0.000 1.004 201 R CB -0.003 29.645 30.300 -1.087 0.000 0.865 201 R HN 0.621 nan 8.270 nan 0.000 0.469 202 G N -1.255 107.454 108.800 -0.151 0.000 2.147 202 G HA2 -0.198 3.760 3.960 -0.004 0.000 0.244 202 G HA3 -0.198 3.760 3.960 -0.004 0.000 0.244 202 G C 0.245 175.281 174.900 0.227 0.000 1.005 202 G CA 0.196 45.316 45.100 0.033 0.000 0.713 202 G HN 0.288 nan 8.290 nan 0.000 0.515 203 W N -0.078 121.244 121.300 0.036 0.000 2.523 203 W HA 0.462 5.119 4.660 -0.004 0.000 0.278 203 W C 1.678 178.211 176.519 0.022 0.000 1.236 203 W CA 0.775 58.124 57.345 0.007 0.000 1.306 203 W CB -0.236 29.199 29.460 -0.041 0.000 1.101 203 W HN 0.633 nan 8.180 nan 0.000 0.577 204 I N -2.663 118.075 120.570 0.281 0.000 2.994 204 I HA 0.640 4.808 4.170 -0.004 0.000 0.306 204 I C -0.714 175.492 176.117 0.148 0.000 1.195 204 I CA -1.504 59.917 61.300 0.201 0.000 1.001 204 I CB 2.646 40.788 38.000 0.236 0.000 1.244 204 I HN -0.323 nan 8.210 nan 0.000 0.437 205 R N 3.951 124.523 120.500 0.119 0.000 2.575 205 R HA 0.674 5.012 4.340 -0.004 0.000 0.293 205 R C -1.819 174.538 176.300 0.095 0.000 0.983 205 R CA -0.717 55.439 56.100 0.093 0.000 0.887 205 R CB 1.959 32.300 30.300 0.069 0.000 1.184 205 R HN 0.757 nan 8.270 nan 0.000 0.445 206 L N 4.309 125.585 121.223 0.088 0.000 2.276 206 L HA 0.391 4.729 4.340 -0.004 0.000 0.286 206 L C -0.200 176.711 176.870 0.067 0.000 1.061 206 L CA -0.111 54.786 54.840 0.094 0.000 0.807 206 L CB 1.339 43.451 42.059 0.088 0.000 1.177 206 L HN 0.583 nan 8.230 nan 0.000 0.429 207 E N 3.488 123.724 120.200 0.061 0.000 2.731 207 E HA 0.430 4.778 4.350 -0.004 0.000 0.248 207 E C 0.388 176.993 176.600 0.007 0.000 1.084 207 E CA -0.264 56.154 56.400 0.029 0.000 0.776 207 E CB 1.634 31.346 29.700 0.020 0.000 1.404 207 E HN 0.828 nan 8.360 nan 0.000 0.395 208 G N 3.504 112.311 108.800 0.013 0.000 2.536 208 G HA2 -0.369 3.588 3.960 -0.004 0.000 0.280 208 G HA3 -0.369 3.588 3.960 -0.004 0.000 0.280 208 G C 0.174 175.068 174.900 -0.010 0.000 1.152 208 G CA -0.050 45.047 45.100 -0.005 0.000 0.970 208 G HN 0.428 nan 8.290 nan 0.000 0.549 209 K N 1.479 121.826 120.400 -0.087 0.000 2.811 209 K HA 0.465 4.783 4.320 -0.004 0.000 0.217 209 K C 0.294 176.499 176.600 -0.660 0.000 1.115 209 K CA 0.652 56.811 56.287 -0.215 0.000 1.179 209 K CB 0.347 32.761 32.500 -0.144 0.000 0.994 209 K HN 0.793 nan 8.250 nan 0.000 0.464 210 S N -1.448 114.026 115.700 -0.376 0.000 2.564 210 S HA 0.507 4.975 4.470 -0.004 0.000 0.274 210 S C -1.041 173.562 174.600 0.004 0.000 1.124 210 S CA -0.858 57.159 58.200 -0.304 0.000 0.869 210 S CB 2.218 65.323 63.200 -0.159 0.000 1.105 210 S HN -0.032 nan 8.310 nan 0.000 0.472 211 V N 2.505 122.487 119.914 0.112 0.000 2.680 211 V HA 0.779 4.897 4.120 -0.004 0.000 0.309 211 V C -1.450 174.709 176.094 0.108 0.000 1.052 211 V CA -1.013 61.381 62.300 0.157 0.000 0.908 211 V CB 1.625 33.583 31.823 0.226 0.000 1.001 211 V HN 1.017 nan 8.190 nan 0.000 0.431 212 L N 7.432 128.712 121.223 0.094 0.000 2.265 212 L HA 0.621 4.958 4.340 -0.004 0.000 0.289 212 L C -0.460 176.464 176.870 0.090 0.000 1.033 212 L CA 0.152 55.038 54.840 0.077 0.000 0.814 212 L CB 1.059 43.154 42.059 0.060 0.000 1.203 212 L HN 0.623 nan 8.230 nan 0.000 0.423 213 I N 4.629 125.246 120.570 0.079 0.000 2.291 213 I HA 0.226 4.394 4.170 -0.004 0.000 0.290 213 I C 0.806 176.954 176.117 0.052 0.000 1.050 213 I CA 0.029 61.373 61.300 0.074 0.000 1.245 213 I CB 1.068 39.100 38.000 0.053 0.000 1.405 213 I HN 0.659 nan 8.210 nan 0.000 0.478 214 S N 2.794 118.535 115.700 0.069 0.000 2.503 214 S HA 0.023 4.491 4.470 -0.004 0.000 0.217 214 S C 0.565 175.178 174.600 0.022 0.000 0.999 214 S CA 0.329 58.560 58.200 0.053 0.000 0.914 214 S CB 0.034 63.281 63.200 0.079 0.000 0.782 214 S HN 0.648 nan 8.310 nan 0.000 0.520 215 D N 0.692 121.090 120.400 -0.004 0.000 2.621 215 D HA 0.335 4.973 4.640 -0.004 0.000 0.274 215 D C 0.184 176.350 176.300 -0.223 0.000 1.215 215 D CA -0.025 53.900 54.000 -0.125 0.000 0.810 215 D CB 0.654 41.346 40.800 -0.180 0.000 1.248 215 D HN -0.078 nan 8.370 nan 0.000 0.517 216 S N 0.703 116.315 115.700 -0.146 0.000 2.419 216 S HA -0.176 4.292 4.470 -0.004 0.000 0.235 216 S C 1.664 176.130 174.600 -0.222 0.000 1.019 216 S CA 0.841 58.947 58.200 -0.156 0.000 0.982 216 S CB 0.244 63.390 63.200 -0.090 0.000 0.789 216 S HN 0.606 nan 8.310 nan 0.000 0.490 217 E N 1.368 121.428 120.200 -0.233 0.000 2.017 217 E HA -0.169 4.179 4.350 -0.004 0.000 0.193 217 E C 2.144 178.526 176.600 -0.363 0.000 0.997 217 E CA 0.984 57.240 56.400 -0.240 0.000 0.804 217 E CB -0.051 29.537 29.700 -0.188 0.000 0.757 217 E HN 0.406 nan 8.360 nan 0.000 0.448 218 R N -0.077 120.077 120.500 -0.577 0.000 2.148 218 R HA -0.067 4.271 4.340 -0.004 0.000 0.223 218 R C 2.452 178.087 176.300 -1.107 0.000 1.088 218 R CA 0.511 56.079 56.100 -0.886 0.000 0.985 218 R CB -0.192 29.350 30.300 -1.263 0.000 0.880 218 R HN 0.200 nan 8.270 nan 0.000 0.451 219 L N 0.652 121.310 121.223 -0.940 0.000 2.083 219 L HA -0.081 4.257 4.340 -0.004 0.000 0.209 219 L C 2.184 178.831 176.870 -0.371 0.000 1.083 219 L CA 1.788 56.245 54.840 -0.640 0.000 0.752 219 L CB -0.516 41.308 42.059 -0.391 0.000 0.899 219 L HN 0.116 nan 8.230 nan 0.000 0.433 220 A N -1.000 121.645 122.820 -0.292 0.000 1.930 220 A HA -0.179 4.138 4.320 -0.004 0.000 0.217 220 A C 2.504 180.001 177.584 -0.146 0.000 1.175 220 A CA 1.344 53.278 52.037 -0.172 0.000 0.627 220 A CB -0.552 18.363 19.000 -0.141 0.000 0.815 220 A HN 0.394 nan 8.150 nan 0.000 0.443 221 R N -0.828 119.557 120.500 -0.192 0.000 2.096 221 R HA -0.143 4.195 4.340 -0.004 0.000 0.235 221 R C 2.334 178.587 176.300 -0.078 0.000 1.127 221 R CA 1.636 57.657 56.100 -0.131 0.000 0.968 221 R CB -0.161 30.046 30.300 -0.156 0.000 0.861 221 R HN 0.381 nan 8.270 nan 0.000 0.440 222 R N 0.421 120.859 120.500 -0.102 0.000 2.115 222 R HA 0.031 4.369 4.340 -0.004 0.000 0.226 222 R C 1.665 177.994 176.300 0.048 0.000 1.100 222 R CA 1.571 57.684 56.100 0.021 0.000 0.980 222 R CB -0.466 29.880 30.300 0.076 0.000 0.875 222 R HN 0.229 nan 8.270 nan 0.000 0.445 223 A N 0.159 122.977 122.820 -0.004 0.000 2.168 223 A HA 0.066 4.384 4.320 -0.004 0.000 0.215 223 A C 1.055 178.656 177.584 0.028 0.000 1.152 223 A CA 0.182 52.234 52.037 0.026 0.000 0.716 223 A CB -0.346 18.652 19.000 -0.003 0.000 0.794 223 A HN 0.233 nan 8.150 nan 0.000 0.465 224 R N 0.000 120.507 120.500 0.012 0.000 2.786 224 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 224 R CA 0.000 56.107 56.100 0.012 0.000 0.921 224 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 224 R HN 0.000 nan 8.270 nan 0.000 0.535