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 2vi7_1_A DATA FIRST_RESID 7 DATA SEQUENCE TIRLERYSER HVEGLTALYN DPAVARQVLQ MPYQSVEQRR KRLHDSXDDD DATA SEQUENCE RLLILVALHQ GDVIGSASLE QHPRIRRSHS GSIGMGVAVA WQGKGVGSRL DATA SEQUENCE LGELLDIADN WMNLRRVELT VYTDNAPALA LYRKFGFETE GEMRDYAVRD DATA SEQUENCE GRFVDVYSMA RLRR 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.851 174.700 0.252 0.000 1.109 7 T CA 0.000 62.232 62.100 0.220 0.000 1.349 7 T CB 0.000 68.991 68.868 0.205 0.000 0.612 8 I N 2.697 123.367 120.570 0.167 0.000 2.312 8 I HA 0.436 4.608 4.170 0.005 0.000 0.291 8 I C 0.083 176.239 176.117 0.064 0.000 1.031 8 I CA -0.407 60.962 61.300 0.116 0.000 1.293 8 I CB 0.871 38.915 38.000 0.072 0.000 1.403 8 I HN 0.082 nan 8.210 nan 0.000 0.484 9 R N 6.555 127.081 120.500 0.043 0.000 2.393 9 R HA 0.626 4.969 4.340 0.005 0.000 0.310 9 R C -1.030 175.264 176.300 -0.010 0.000 0.968 9 R CA -0.815 55.298 56.100 0.021 0.000 0.867 9 R CB 1.720 32.034 30.300 0.024 0.000 1.124 9 R HN 0.544 nan 8.270 nan 0.000 0.450 10 L N 2.944 124.157 121.223 -0.016 0.000 2.309 10 L HA 0.478 4.820 4.340 0.005 0.000 0.282 10 L C -0.061 176.784 176.870 -0.042 0.000 1.036 10 L CA -0.277 54.537 54.840 -0.043 0.000 0.806 10 L CB 1.562 43.600 42.059 -0.036 0.000 1.220 10 L HN 0.558 nan 8.230 nan 0.000 0.429 11 E N 1.277 121.433 120.200 -0.075 0.000 2.390 11 E HA 0.338 4.691 4.350 0.005 0.000 0.277 11 E C -1.325 175.231 176.600 -0.073 0.000 0.939 11 E CA -1.194 55.177 56.400 -0.048 0.000 0.769 11 E CB 2.716 32.425 29.700 0.015 0.000 1.251 11 E HN 0.282 nan 8.360 nan 0.000 0.450 12 R N 1.600 122.095 120.500 -0.009 0.000 2.449 12 R HA 0.024 4.367 4.340 0.005 0.000 0.296 12 R C -1.183 175.158 176.300 0.067 0.000 1.047 12 R CA -0.052 56.058 56.100 0.016 0.000 1.018 12 R CB -0.124 30.185 30.300 0.015 0.000 0.962 12 R HN 0.487 nan 8.270 nan 0.000 0.428 13 Y N 4.701 124.958 120.300 -0.072 0.000 2.677 13 Y HA 0.169 4.722 4.550 0.005 0.000 0.335 13 Y C -0.520 175.438 175.900 0.096 0.000 1.162 13 Y CA 0.726 58.808 58.100 -0.029 0.000 1.483 13 Y CB 0.052 38.474 38.460 -0.063 0.000 1.209 13 Y HN 0.751 nan 8.280 nan 0.000 0.528 14 S N 2.112 117.710 115.700 -0.169 0.000 2.697 14 S HA 0.575 5.048 4.470 0.005 0.000 0.289 14 S C 0.939 175.304 174.600 -0.391 0.000 1.149 14 S CA -0.411 57.609 58.200 -0.300 0.000 0.850 14 S CB 1.029 64.187 63.200 -0.070 0.000 1.151 14 S HN 0.695 nan 8.310 nan 0.000 0.491 15 E N 1.184 121.224 120.200 -0.267 0.000 2.169 15 E HA -0.260 4.093 4.350 0.005 0.000 0.202 15 E C 1.871 178.382 176.600 -0.149 0.000 1.016 15 E CA 2.155 58.434 56.400 -0.201 0.000 0.817 15 E CB -1.144 nan 29.700 nan 0.000 0.736 15 E HN 0.645 nan 8.360 nan 0.000 0.462 16 R N -0.437 119.948 120.500 -0.192 0.000 2.159 16 R HA -0.128 4.215 4.340 0.005 0.000 0.237 16 R C 1.832 177.964 176.300 -0.280 0.000 1.131 16 R CA 1.830 57.772 56.100 -0.263 0.000 0.982 16 R CB -0.810 29.254 30.300 -0.394 0.000 0.868 16 R HN 0.744 nan 8.270 nan 0.000 0.453 17 H N -0.030 119.013 119.070 -0.045 0.000 2.562 17 H HA 0.137 4.696 4.556 0.005 0.000 0.267 17 H C 1.992 177.392 175.328 0.119 0.000 0.959 17 H CA 0.335 56.410 56.048 0.046 0.000 1.204 17 H CB 0.235 30.085 29.762 0.147 0.000 1.430 17 H HN -0.136 nan 8.280 nan 0.000 0.545 18 V N 1.019 121.041 119.914 0.180 0.000 2.363 18 V HA -0.343 3.779 4.120 0.005 0.000 0.254 18 V C 2.253 178.416 176.094 0.116 0.000 1.074 18 V CA 2.302 64.718 62.300 0.193 0.000 1.069 18 V CB -0.367 31.481 31.823 0.042 0.000 0.659 18 V HN 0.542 nan 8.190 nan 0.000 0.455 19 E N 0.311 120.552 120.200 0.068 0.000 2.046 19 E HA -0.125 4.228 4.350 0.005 0.000 0.190 19 E C 2.357 178.974 176.600 0.028 0.000 0.982 19 E CA 1.146 57.570 56.400 0.040 0.000 0.800 19 E CB -0.388 29.326 29.700 0.024 0.000 0.756 19 E HN 0.607 nan 8.360 nan 0.000 0.449 20 G N 1.143 109.966 108.800 0.037 0.000 2.408 20 G HA2 -0.233 3.730 3.960 0.005 0.000 0.217 20 G HA3 -0.233 3.730 3.960 0.005 0.000 0.217 20 G C 1.498 176.355 174.900 -0.071 0.000 1.150 20 G CA 0.591 45.690 45.100 -0.002 0.000 0.776 20 G HN 0.253 nan 8.290 nan 0.000 0.542 21 L N 0.937 122.125 121.223 -0.057 0.000 2.056 21 L HA 0.035 4.378 4.340 0.005 0.000 0.207 21 L C 2.869 179.575 176.870 -0.273 0.000 1.078 21 L CA 2.345 57.042 54.840 -0.240 0.000 0.749 21 L CB -0.820 41.106 42.059 -0.221 0.000 0.901 21 L HN 0.150 nan 8.230 nan 0.000 0.433 22 T N -0.128 114.380 114.554 -0.078 0.000 2.746 22 T HA -0.161 4.192 4.350 0.005 0.000 0.267 22 T C 1.905 176.585 174.700 -0.033 0.000 1.039 22 T CA 1.345 63.441 62.100 -0.006 0.000 1.142 22 T CB -0.515 68.377 68.868 0.040 0.000 0.866 22 T HN 0.527 nan 8.240 nan 0.000 0.444 23 A N 1.251 124.038 122.820 -0.055 0.000 1.933 23 A HA -0.004 4.319 4.320 0.005 0.000 0.218 23 A C 2.231 179.759 177.584 -0.094 0.000 1.175 23 A CA 1.257 53.262 52.037 -0.054 0.000 0.628 23 A CB -0.804 18.173 19.000 -0.040 0.000 0.814 23 A HN 0.416 nan 8.150 nan 0.000 0.444 24 L N -0.977 120.132 121.223 -0.190 0.000 1.990 24 L HA -0.198 4.144 4.340 0.005 0.000 0.213 24 L C 2.261 179.039 176.870 -0.153 0.000 1.072 24 L CA 2.074 56.757 54.840 -0.260 0.000 0.755 24 L CB -0.821 40.940 42.059 -0.496 0.000 0.889 24 L HN 0.536 nan 8.230 nan 0.000 0.432 25 Y N -1.096 119.159 120.300 -0.076 0.000 2.571 25 Y HA -0.091 4.463 4.550 0.006 0.000 0.294 25 Y C 1.840 177.686 175.900 -0.089 0.000 1.141 25 Y CA 0.178 58.233 58.100 -0.074 0.000 1.308 25 Y CB -0.207 38.211 38.460 -0.069 0.000 1.002 25 Y HN 0.336 nan 8.280 nan 0.000 0.551 26 N N 0.065 118.781 118.700 0.027 0.000 2.515 26 N HA -0.091 4.651 4.740 0.005 0.000 0.185 26 N C -0.234 175.210 175.510 -0.110 0.000 1.109 26 N CA 0.629 53.622 53.050 -0.094 0.000 0.903 26 N CB -0.196 38.222 38.487 -0.115 0.000 0.969 26 N HN 0.188 nan 8.380 nan 0.000 0.450 27 D N 0.885 121.261 120.400 -0.039 0.000 2.339 27 D HA 0.096 4.739 4.640 0.005 0.000 0.241 27 D C -1.492 174.800 176.300 -0.013 0.000 1.183 27 D CA -2.190 51.793 54.000 -0.027 0.000 0.859 27 D CB 1.466 42.265 40.800 -0.002 0.000 1.067 27 D HN 0.072 nan 8.370 nan 0.000 0.484 28 P HA -0.172 nan 4.420 nan 0.000 0.219 28 P C 0.977 178.280 177.300 0.006 0.000 1.146 28 P CA 0.827 63.914 63.100 -0.021 0.000 0.808 28 P CB 0.255 31.936 31.700 -0.032 0.000 0.779 29 A N -0.401 122.427 122.820 0.014 0.000 2.015 29 A HA -0.033 4.290 4.320 0.005 0.000 0.219 29 A C 2.364 179.976 177.584 0.046 0.000 1.163 29 A CA 1.345 53.398 52.037 0.028 0.000 0.646 29 A CB -1.229 17.790 19.000 0.032 0.000 0.806 29 A HN 0.113 nan 8.150 nan 0.000 0.448 30 V N -0.744 119.202 119.914 0.054 0.000 2.374 30 V HA -0.043 4.080 4.120 0.005 0.000 0.241 30 V C 2.982 179.139 176.094 0.105 0.000 1.034 30 V CA 1.439 63.789 62.300 0.084 0.000 1.037 30 V CB -1.045 30.832 31.823 0.089 0.000 0.682 30 V HN 0.528 nan 8.190 nan 0.000 0.463 31 A N 1.585 124.459 122.820 0.090 0.000 1.940 31 A HA -0.249 4.074 4.320 0.005 0.000 0.219 31 A C 2.300 179.907 177.584 0.039 0.000 1.176 31 A CA 2.109 54.171 52.037 0.043 0.000 0.631 31 A CB -0.569 18.438 19.000 0.013 0.000 0.814 31 A HN 0.696 nan 8.150 nan 0.000 0.446 32 R N -1.267 119.261 120.500 0.045 0.000 2.189 32 R HA -0.029 4.313 4.340 0.005 0.000 0.218 32 R C 1.057 177.436 176.300 0.131 0.000 1.074 32 R CA 1.246 57.373 56.100 0.044 0.000 0.991 32 R CB -0.207 30.091 30.300 -0.004 0.000 0.883 32 R HN 0.375 nan 8.270 nan 0.000 0.457 33 Q N 1.258 121.165 119.800 0.179 0.000 2.360 33 Q HA 0.112 4.455 4.340 0.005 0.000 0.202 33 Q C 0.986 177.172 176.000 0.310 0.000 0.915 33 Q CA 0.431 56.429 55.803 0.324 0.000 0.943 33 Q CB 0.931 29.787 28.738 0.197 0.000 1.064 33 Q HN 0.409 nan 8.270 nan 0.000 0.511 34 V N -4.117 115.924 119.914 0.211 0.000 3.998 34 V HA 0.425 4.548 4.120 0.005 0.000 0.297 34 V C 0.671 176.820 176.094 0.092 0.000 1.378 34 V CA -0.823 61.510 62.300 0.055 0.000 0.949 34 V CB 0.616 32.415 31.823 -0.040 0.000 1.258 34 V HN -0.050 nan 8.190 nan 0.000 0.471 35 L N -0.021 121.189 121.223 -0.021 0.000 2.959 35 L HA 0.335 4.678 4.340 0.005 0.000 0.259 35 L C 0.602 177.422 176.870 -0.082 0.000 1.185 35 L CA -0.095 54.743 54.840 -0.003 0.000 0.998 35 L CB 0.500 42.553 42.059 -0.010 0.000 1.337 35 L HN 0.627 nan 8.230 nan 0.000 0.555 36 Q N 0.777 120.469 119.800 -0.180 0.000 2.417 36 Q HA 0.281 4.623 4.340 0.005 0.000 0.241 36 Q C -0.118 175.803 176.000 -0.131 0.000 1.008 36 Q CA 0.388 56.033 55.803 -0.263 0.000 0.901 36 Q CB 1.373 29.754 28.738 -0.596 0.000 1.259 36 Q HN 0.050 nan 8.270 nan 0.000 0.489 37 M N 2.429 121.969 119.600 -0.100 0.000 2.404 37 M HA 0.425 4.908 4.480 0.005 0.000 0.338 37 M C -2.041 174.251 176.300 -0.014 0.000 1.150 37 M CA -2.161 53.120 55.300 -0.032 0.000 1.016 37 M CB 1.192 33.790 32.600 -0.004 0.000 1.672 37 M HN 0.359 nan 8.290 nan 0.000 0.448 38 P HA 0.161 nan 4.420 nan 0.000 0.289 38 P C -0.745 176.565 177.300 0.016 0.000 1.299 38 P CA -0.128 62.930 63.100 -0.070 0.000 0.766 38 P CB 0.347 31.943 31.700 -0.173 0.000 1.226 39 Y N -3.419 116.904 120.300 0.037 0.000 3.305 39 Y HA -0.225 4.327 4.550 0.004 0.000 0.212 39 Y C 0.803 176.722 175.900 0.032 0.000 1.248 39 Y CA 0.732 58.850 58.100 0.031 0.000 1.359 39 Y CB -2.790 35.682 38.460 0.020 0.000 1.407 39 Y HN 0.361 nan 8.280 nan 0.000 0.572 40 Q N 0.212 120.090 119.800 0.130 0.000 2.306 40 Q HA 0.703 5.046 4.340 0.005 0.000 0.241 40 Q C 0.537 176.601 176.000 0.106 0.000 0.948 40 Q CA 0.411 56.278 55.803 0.107 0.000 0.886 40 Q CB 1.039 29.834 28.738 0.095 0.000 1.227 40 Q HN 0.545 nan 8.270 nan 0.000 0.457 41 S N 0.481 116.233 115.700 0.086 0.000 2.503 41 S HA 0.306 4.779 4.470 0.005 0.000 0.301 41 S C 0.831 175.468 174.600 0.062 0.000 1.087 41 S CA -0.807 57.437 58.200 0.074 0.000 1.042 41 S CB 1.075 nan 63.200 nan 0.000 1.043 41 S HN 0.402 nan 8.310 nan 0.000 0.489 42 V N 2.341 122.289 119.914 0.056 0.000 2.511 42 V HA -0.256 3.866 4.120 0.005 0.000 0.257 42 V C 2.978 179.096 176.094 0.039 0.000 1.088 42 V CA 2.904 65.232 62.300 0.048 0.000 1.098 42 V CB -1.816 30.030 31.823 0.039 0.000 0.674 42 V HN 1.007 nan 8.190 nan 0.000 0.470 43 E N -0.273 119.951 120.200 0.040 0.000 2.013 43 E HA -0.378 3.975 4.350 0.005 0.000 0.202 43 E C 1.995 178.615 176.600 0.033 0.000 1.018 43 E CA 2.050 58.471 56.400 0.035 0.000 0.834 43 E CB -0.835 nan 29.700 nan 0.000 0.770 43 E HN 0.686 nan 8.360 nan 0.000 0.459 44 Q N -0.668 119.154 119.800 0.037 0.000 2.224 44 Q HA -0.002 4.341 4.340 0.005 0.000 0.203 44 Q C 2.407 178.429 176.000 0.036 0.000 0.970 44 Q CA 1.277 57.101 55.803 0.034 0.000 0.865 44 Q CB 0.073 28.831 28.738 0.034 0.000 0.922 44 Q HN 0.500 nan 8.270 nan 0.000 0.445 45 R N -0.401 120.127 120.500 0.047 0.000 2.073 45 R HA -0.103 4.240 4.340 0.005 0.000 0.234 45 R C 2.247 178.556 176.300 0.015 0.000 1.134 45 R CA 1.340 57.479 56.100 0.064 0.000 0.952 45 R CB -0.238 30.128 30.300 0.108 0.000 0.850 45 R HN 0.129 nan 8.270 nan 0.000 0.433 46 R N 1.142 121.622 120.500 -0.033 0.000 2.103 46 R HA -0.194 4.149 4.340 0.005 0.000 0.242 46 R C 2.616 178.876 176.300 -0.065 0.000 1.142 46 R CA 2.430 58.443 56.100 -0.146 0.000 0.960 46 R CB -0.200 30.062 30.300 -0.064 0.000 0.858 46 R HN 0.168 nan 8.270 nan 0.000 0.439 47 K N 0.134 120.541 120.400 0.011 0.000 2.209 47 K HA -0.111 4.212 4.320 0.005 0.000 0.204 47 K C 2.304 178.923 176.600 0.032 0.000 1.048 47 K CA 1.755 58.064 56.287 0.038 0.000 0.940 47 K CB -1.080 31.440 32.500 0.035 0.000 0.729 47 K HN 0.537 nan 8.250 nan 0.000 0.451 48 R N 0.269 120.783 120.500 0.022 0.000 2.055 48 R HA 0.295 4.637 4.340 0.005 0.000 0.226 48 R C 2.395 178.714 176.300 0.032 0.000 1.135 48 R CA 1.446 57.567 56.100 0.033 0.000 0.959 48 R CB -1.126 nan 30.300 nan 0.000 0.854 48 R HN 0.475 nan 8.270 nan 0.000 0.431 49 L N 0.499 121.720 121.223 -0.005 0.000 1.961 49 L HA -0.028 4.315 4.340 0.005 0.000 0.209 49 L C 1.994 178.857 176.870 -0.011 0.000 1.075 49 L CA 2.191 56.999 54.840 -0.053 0.000 0.749 49 L CB -0.890 41.018 42.059 -0.251 0.000 0.890 49 L HN 0.648 nan 8.230 nan 0.000 0.433 50 H N 0.280 119.332 119.070 -0.030 0.000 2.559 50 H HA 0.060 4.619 4.556 0.005 0.000 0.290 50 H C -0.160 175.158 175.328 -0.016 0.000 1.073 50 H CA 0.487 56.517 56.048 -0.031 0.000 1.205 50 H CB -0.599 29.144 29.762 -0.031 0.000 1.338 50 H HN 0.713 nan 8.280 nan 0.000 0.619 51 D N -0.576 119.884 120.400 0.100 0.000 3.888 51 D HA 0.534 5.177 4.640 0.005 0.000 0.271 51 D C 0.158 176.482 176.300 0.041 0.000 1.399 51 D CA 0.318 54.354 54.000 0.059 0.000 0.775 51 D CB -0.362 nan 40.800 nan 0.000 1.356 51 D HN 0.537 nan 8.370 nan 0.000 0.753 55 D N 0.367 120.775 120.400 0.013 0.000 2.342 55 D HA 0.383 5.026 4.640 0.005 0.000 0.243 55 D C 0.012 176.320 176.300 0.013 0.000 1.019 55 D CA -0.368 53.640 54.000 0.012 0.000 0.864 55 D CB 2.394 43.200 40.800 0.010 0.000 1.315 55 D HN 0.279 nan 8.370 nan 0.000 0.468 56 D N 1.413 121.822 120.400 0.015 0.000 2.371 56 D HA -0.002 4.641 4.640 0.005 0.000 0.221 56 D C 1.610 177.921 176.300 0.019 0.000 0.986 56 D CA 0.406 54.416 54.000 0.017 0.000 0.899 56 D CB 0.419 41.234 40.800 0.024 0.000 0.902 56 D HN 0.322 nan 8.370 nan 0.000 0.530 57 R N -0.377 120.133 120.500 0.017 0.000 2.090 57 R HA -0.004 4.339 4.340 0.005 0.000 0.228 57 R C 0.610 176.914 176.300 0.008 0.000 1.110 57 R CA 0.246 56.355 56.100 0.015 0.000 0.973 57 R CB 0.132 30.437 30.300 0.009 0.000 0.869 57 R HN 0.022 nan 8.270 nan 0.000 0.440 58 L N 1.587 122.814 121.223 0.006 0.000 2.265 58 L HA 0.362 4.705 4.340 0.005 0.000 0.289 58 L C -1.217 175.660 176.870 0.011 0.000 1.033 58 L CA -0.665 54.178 54.840 0.005 0.000 0.814 58 L CB 1.379 43.442 42.059 0.007 0.000 1.203 58 L HN -0.127 nan 8.230 nan 0.000 0.423 59 L N 6.949 128.176 121.223 0.006 0.000 2.325 59 L HA 0.656 4.999 4.340 0.005 0.000 0.281 59 L C -1.190 175.683 176.870 0.005 0.000 1.004 59 L CA -0.108 54.734 54.840 0.004 0.000 0.823 59 L CB 1.253 43.305 42.059 -0.011 0.000 1.236 59 L HN 0.571 nan 8.230 nan 0.000 0.415 60 I N 6.122 126.709 120.570 0.029 0.000 2.436 60 I HA 0.433 4.606 4.170 0.005 0.000 0.289 60 I C -0.736 175.392 176.117 0.017 0.000 1.010 60 I CA -0.493 60.821 61.300 0.023 0.000 1.098 60 I CB 1.720 39.765 38.000 0.075 0.000 1.266 60 I HN 0.493 nan 8.210 nan 0.000 0.434 61 L N 6.512 127.710 121.223 -0.042 0.000 2.333 61 L HA 0.751 5.093 4.340 0.005 0.000 0.269 61 L C -0.654 176.137 176.870 -0.130 0.000 1.010 61 L CA -1.143 53.654 54.840 -0.072 0.000 0.818 61 L CB 2.256 44.271 42.059 -0.072 0.000 1.306 61 L HN 0.343 nan 8.230 nan 0.000 0.430 62 V N -0.773 119.033 119.914 -0.180 0.000 2.656 62 V HA 0.865 4.987 4.120 0.005 0.000 0.307 62 V C -0.229 175.744 176.094 -0.202 0.000 1.051 62 V CA -0.794 61.362 62.300 -0.240 0.000 0.893 62 V CB 1.494 33.097 31.823 -0.366 0.000 0.999 62 V HN 0.795 nan 8.190 nan 0.000 0.426 63 A N 5.408 128.118 122.820 -0.184 0.000 2.274 63 A HA 0.887 5.210 4.320 0.005 0.000 0.309 63 A C -0.550 176.942 177.584 -0.153 0.000 1.226 63 A CA -0.550 51.398 52.037 -0.147 0.000 0.853 63 A CB 0.457 19.366 19.000 -0.152 0.000 1.146 63 A HN 0.955 nan 8.150 nan 0.000 0.518 64 L N 1.930 123.100 121.223 -0.089 0.000 2.362 64 L HA 0.545 4.888 4.340 0.005 0.000 0.271 64 L C -0.529 176.358 176.870 0.029 0.000 1.002 64 L CA -0.751 54.061 54.840 -0.047 0.000 0.818 64 L CB 2.149 44.205 42.059 -0.005 0.000 1.298 64 L HN 0.898 nan 8.230 nan 0.000 0.420 65 H N 2.948 121.975 119.070 -0.072 0.000 2.924 65 H HA 0.245 4.804 4.556 0.005 0.000 0.333 65 H C -0.825 174.526 175.328 0.039 0.000 0.979 65 H CA -0.534 55.517 56.048 0.007 0.000 1.326 65 H CB 1.062 30.852 29.762 0.046 0.000 1.600 65 H HN 0.543 nan 8.280 nan 0.000 0.520 66 Q N 3.868 123.426 119.800 -0.402 0.000 2.434 66 Q HA -0.232 4.111 4.340 0.005 0.000 0.299 66 Q C 1.057 176.996 176.000 -0.102 0.000 1.286 66 Q CA 1.308 56.946 55.803 -0.274 0.000 0.872 66 Q CB -1.983 26.547 28.738 -0.347 0.000 1.193 66 Q HN 1.317 nan 8.270 nan 0.000 0.466 67 G N -0.499 108.270 108.800 -0.051 0.000 2.189 67 G HA2 -0.274 3.689 3.960 0.005 0.000 0.267 67 G HA3 -0.274 3.689 3.960 0.005 0.000 0.267 67 G C -0.191 174.715 174.900 0.010 0.000 0.975 67 G CA 0.489 45.585 45.100 -0.006 0.000 0.644 67 G HN 0.469 nan 8.290 nan 0.000 0.537 68 D N 0.330 120.731 120.400 0.001 0.000 2.198 68 D HA 0.437 5.080 4.640 0.005 0.000 0.245 68 D C 0.473 176.739 176.300 -0.057 0.000 1.079 68 D CA -0.358 53.638 54.000 -0.006 0.000 0.854 68 D CB 2.029 42.843 40.800 0.022 0.000 1.148 68 D HN 0.029 nan 8.370 nan 0.000 0.456 69 V N 4.059 123.930 119.914 -0.072 0.000 2.403 69 V HA 0.009 4.131 4.120 0.005 0.000 0.265 69 V C 1.549 177.498 176.094 -0.241 0.000 1.034 69 V CA 0.187 62.401 62.300 -0.144 0.000 1.036 69 V CB -0.141 31.601 31.823 -0.135 0.000 1.032 69 V HN 0.466 nan 8.190 nan 0.000 0.478 70 I N 2.090 122.456 120.570 -0.339 0.000 4.018 70 I HA 0.687 4.860 4.170 0.005 0.000 0.337 70 I C 0.714 176.566 176.117 -0.441 0.000 1.327 70 I CA 0.088 61.065 61.300 -0.538 0.000 1.100 70 I CB 0.455 37.845 38.000 -1.017 0.000 1.025 70 I HN 0.578 nan 8.210 nan 0.000 0.396 71 G N 0.038 108.645 108.800 -0.321 0.000 2.489 71 G HA2 0.502 4.465 3.960 0.005 0.000 0.291 71 G HA3 0.502 4.465 3.960 0.005 0.000 0.291 71 G C -1.784 172.980 174.900 -0.226 0.000 1.487 71 G CA -0.178 44.773 45.100 -0.247 0.000 0.795 71 G HN 0.106 nan 8.290 nan 0.000 0.513 72 S N -1.426 114.169 115.700 -0.175 0.000 2.567 72 S HA 0.981 5.454 4.470 0.005 0.000 0.270 72 S C -0.995 173.556 174.600 -0.083 0.000 1.152 72 S CA 0.535 58.638 58.200 -0.163 0.000 0.835 72 S CB 1.515 64.568 63.200 -0.245 0.000 1.115 72 S HN 2.491 nan 8.310 nan 0.000 0.459 73 A N 1.553 124.325 122.820 -0.081 0.000 2.599 73 A HA 0.810 5.133 4.320 0.005 0.000 0.294 73 A C -0.882 176.668 177.584 -0.058 0.000 1.055 73 A CA -0.150 51.854 52.037 -0.055 0.000 0.683 73 A CB 1.127 20.093 19.000 -0.056 0.000 1.278 73 A HN 1.801 nan 8.150 nan 0.000 0.412 74 S N 0.257 115.928 115.700 -0.049 0.000 2.549 74 S HA 0.797 5.270 4.470 0.005 0.000 0.280 74 S C -1.275 173.304 174.600 -0.034 0.000 1.109 74 S CA -0.655 57.522 58.200 -0.039 0.000 0.905 74 S CB 1.606 64.784 63.200 -0.036 0.000 1.081 74 S HN 1.988 nan 8.310 nan 0.000 0.477 75 L N 1.385 122.596 121.223 -0.021 0.000 2.356 75 L HA 0.729 5.072 4.340 0.005 0.000 0.277 75 L C -0.712 176.153 176.870 -0.008 0.000 0.996 75 L CA -0.227 54.607 54.840 -0.010 0.000 0.822 75 L CB 1.563 43.624 42.059 0.003 0.000 1.256 75 L HN 1.021 nan 8.230 nan 0.000 0.413 76 E N 4.191 124.384 120.200 -0.011 0.000 2.244 76 E HA 0.244 4.597 4.350 0.005 0.000 0.260 76 E C -1.307 175.286 176.600 -0.012 0.000 0.884 76 E CA -0.600 55.790 56.400 -0.017 0.000 0.777 76 E CB 1.304 30.980 29.700 -0.039 0.000 1.197 76 E HN 0.746 nan 8.360 nan 0.000 0.416 77 Q N 4.126 123.928 119.800 0.003 0.000 2.311 77 Q HA -0.027 4.316 4.340 0.005 0.000 0.272 77 Q C -0.415 175.598 176.000 0.022 0.000 1.012 77 Q CA -0.327 55.488 55.803 0.021 0.000 0.891 77 Q CB 0.589 29.346 28.738 0.031 0.000 1.201 77 Q HN 0.574 nan 8.270 nan 0.000 0.391 78 H N 6.371 125.416 119.070 -0.042 0.000 2.964 78 H HA 0.001 4.560 4.556 0.004 0.000 0.328 78 H C -1.748 173.568 175.328 -0.020 0.000 1.030 78 H CA -1.285 54.739 56.048 -0.039 0.000 1.445 78 H CB 1.275 30.998 29.762 -0.066 0.000 1.449 78 H HN 0.624 nan 8.280 nan 0.000 0.581 79 P HA -0.088 nan 4.420 nan 0.000 0.221 79 P C 0.039 177.447 177.300 0.181 0.000 1.150 79 P CA 0.922 64.063 63.100 0.068 0.000 0.800 79 P CB 0.461 32.137 31.700 -0.040 0.000 0.787 80 R N 0.088 120.825 120.500 0.395 0.000 2.389 80 R HA 0.252 4.595 4.340 0.005 0.000 0.295 80 R C 1.827 178.187 176.300 0.100 0.000 1.075 80 R CA -0.413 55.800 56.100 0.188 0.000 1.005 80 R CB 0.728 31.101 30.300 0.120 0.000 0.987 80 R HN 0.080 nan 8.270 nan 0.000 0.452 81 I N 2.320 122.930 120.570 0.066 0.000 2.151 81 I HA -0.344 3.829 4.170 0.005 0.000 0.243 81 I C 1.827 177.977 176.117 0.056 0.000 1.080 81 I CA 1.696 63.029 61.300 0.056 0.000 1.339 81 I CB -0.198 37.827 38.000 0.042 0.000 1.039 81 I HN 0.521 nan 8.210 nan 0.000 0.409 82 R N 0.296 120.816 120.500 0.033 0.000 2.339 82 R HA 0.023 4.366 4.340 0.005 0.000 0.199 82 R C 1.476 177.818 176.300 0.070 0.000 1.018 82 R CA 0.328 56.454 56.100 0.043 0.000 1.036 82 R CB 0.100 30.408 30.300 0.013 0.000 0.899 82 R HN 0.323 nan 8.270 nan 0.000 0.473 83 R N -0.973 119.509 120.500 -0.030 0.000 2.521 83 R HA 0.074 4.417 4.340 0.005 0.000 0.289 83 R C 1.444 177.612 176.300 -0.220 0.000 0.936 83 R CA 0.436 56.402 56.100 -0.223 0.000 1.089 83 R CB 0.729 30.629 30.300 -0.668 0.000 1.348 83 R HN 0.143 nan 8.270 nan 0.000 0.536 84 S N 1.315 117.012 115.700 -0.007 0.000 2.537 84 S HA -0.142 4.331 4.470 0.005 0.000 0.240 84 S C 1.580 176.189 174.600 0.014 0.000 0.981 84 S CA 1.009 59.230 58.200 0.035 0.000 0.948 84 S CB -0.670 62.576 63.200 0.077 0.000 0.759 84 S HN 0.463 nan 8.310 nan 0.000 0.531 85 H N 1.227 120.307 119.070 0.017 0.000 2.547 85 H HA 0.279 4.837 4.556 0.005 0.000 0.266 85 H C 0.621 175.960 175.328 0.018 0.000 0.988 85 H CA 0.571 56.626 56.048 0.013 0.000 1.147 85 H CB -0.563 29.197 29.762 -0.003 0.000 1.365 85 H HN 0.581 nan 8.280 nan 0.000 0.589 86 S N -0.304 115.123 115.700 -0.454 0.000 2.689 86 S HA 0.747 5.220 4.470 0.005 0.000 0.306 86 S C 0.182 174.732 174.600 -0.083 0.000 1.104 86 S CA -0.257 57.780 58.200 -0.272 0.000 0.973 86 S CB 2.812 65.791 63.200 -0.368 0.000 1.121 86 S HN 0.524 nan 8.310 nan 0.000 0.523 87 G N -0.377 108.405 108.800 -0.030 0.000 2.690 87 G HA2 0.624 4.587 3.960 0.005 0.000 0.291 87 G HA3 0.624 4.587 3.960 0.005 0.000 0.291 87 G C -1.454 173.457 174.900 0.018 0.000 1.403 87 G CA -0.648 44.457 45.100 0.009 0.000 0.864 87 G HN 0.954 nan 8.290 nan 0.000 0.480 88 S N -0.816 114.890 115.700 0.011 0.000 2.526 88 S HA 0.566 5.039 4.470 0.005 0.000 0.293 88 S C 0.419 175.006 174.600 -0.022 0.000 1.092 88 S CA -0.773 57.428 58.200 0.001 0.000 0.980 88 S CB 1.188 64.384 63.200 -0.007 0.000 1.048 88 S HN 1.082 nan 8.310 nan 0.000 0.483 89 I N 1.759 122.299 120.570 -0.050 0.000 3.856 89 I HA 0.574 4.746 4.170 0.005 0.000 0.330 89 I C 0.979 177.021 176.117 -0.124 0.000 1.546 89 I CA -0.236 61.013 61.300 -0.085 0.000 1.132 89 I CB -0.478 37.456 38.000 -0.110 0.000 1.157 89 I HN 0.848 nan 8.210 nan 0.000 0.440 90 G N 2.838 111.575 108.800 -0.105 0.000 2.634 90 G HA2 -0.336 3.627 3.960 0.005 0.000 0.309 90 G HA3 -0.336 3.627 3.960 0.005 0.000 0.309 90 G C 0.584 175.386 174.900 -0.164 0.000 1.265 90 G CA 0.645 45.681 45.100 -0.105 0.000 0.998 90 G HN 0.314 nan 8.290 nan 0.000 0.551 91 M N 2.810 122.320 119.600 -0.150 0.000 2.682 91 M HA 0.258 4.741 4.480 0.005 0.000 0.235 91 M C 1.729 177.923 176.300 -0.176 0.000 1.114 91 M CA 1.689 56.871 55.300 -0.195 0.000 1.053 91 M CB -1.388 31.106 32.600 -0.177 0.000 1.599 91 M HN 2.146 nan 8.290 nan 0.000 0.520 92 G N 0.294 108.979 108.800 -0.192 0.000 2.481 92 G HA2 -0.220 3.743 3.960 0.005 0.000 0.230 92 G HA3 -0.220 3.743 3.960 0.005 0.000 0.230 92 G C -0.489 174.401 174.900 -0.015 0.000 1.210 92 G CA -0.467 44.537 45.100 -0.160 0.000 0.936 92 G HN 0.163 nan 8.290 nan 0.000 0.583 93 V N 1.872 121.845 119.914 0.098 0.000 2.488 93 V HA 0.538 4.661 4.120 0.005 0.000 0.277 93 V C 1.028 177.155 176.094 0.054 0.000 1.046 93 V CA 0.653 62.989 62.300 0.059 0.000 0.986 93 V CB 0.776 32.637 31.823 0.064 0.000 0.989 93 V HN 1.942 nan 8.190 nan 0.000 0.475 94 A N 6.809 129.655 122.820 0.044 0.000 2.341 94 A HA 0.705 5.028 4.320 0.005 0.000 0.326 94 A C -0.699 176.886 177.584 0.001 0.000 1.402 94 A CA -0.377 51.708 52.037 0.079 0.000 0.957 94 A CB 0.569 19.709 19.000 0.233 0.000 1.151 94 A HN 0.660 nan 8.150 nan 0.000 0.533 95 V N 2.215 122.128 119.914 -0.002 0.000 2.604 95 V HA 0.531 4.654 4.120 0.005 0.000 0.305 95 V C 1.176 177.250 176.094 -0.032 0.000 1.043 95 V CA 0.094 62.366 62.300 -0.048 0.000 0.888 95 V CB 1.403 33.211 31.823 -0.025 0.000 0.995 95 V HN 0.987 nan 8.190 nan 0.000 0.429 96 A N 3.775 126.526 122.820 -0.115 0.000 1.854 96 A HA 0.033 4.355 4.320 0.005 0.000 0.214 96 A C 0.466 178.149 177.584 0.165 0.000 1.192 96 A CA 0.910 52.914 52.037 -0.054 0.000 0.611 96 A CB -0.117 18.735 19.000 -0.247 0.000 0.832 96 A HN 0.721 nan 8.150 nan 0.000 0.442 97 W N 1.905 123.188 121.300 -0.027 0.000 2.357 97 W HA 0.468 5.130 4.660 0.004 0.000 0.317 97 W C -0.336 176.167 176.519 -0.026 0.000 1.101 97 W CA -1.168 56.158 57.345 -0.030 0.000 1.380 97 W CB -0.275 29.157 29.460 -0.046 0.000 1.266 97 W HN 0.311 nan 8.180 nan 0.000 0.419 98 Q N 1.021 120.932 119.800 0.185 0.000 2.261 98 Q HA 0.397 4.740 4.340 0.005 0.000 0.252 98 Q C 1.206 177.253 176.000 0.079 0.000 0.915 98 Q CA 0.566 56.428 55.803 0.098 0.000 0.915 98 Q CB 1.719 30.494 28.738 0.063 0.000 1.204 98 Q HN 0.866 nan 8.270 nan 0.000 0.421 99 G N 1.321 110.157 108.800 0.059 0.000 2.241 99 G HA2 -0.398 3.565 3.960 0.005 0.000 0.244 99 G HA3 -0.398 3.565 3.960 0.005 0.000 0.244 99 G C 0.940 175.869 174.900 0.049 0.000 0.998 99 G CA 0.503 45.626 45.100 0.039 0.000 0.621 99 G HN 0.617 nan 8.290 nan 0.000 0.519 100 K N 0.677 121.133 120.400 0.095 0.000 2.505 100 K HA 0.627 4.950 4.320 0.005 0.000 0.192 100 K C 2.583 179.255 176.600 0.119 0.000 1.025 100 K CA 1.468 57.822 56.287 0.111 0.000 1.086 100 K CB -0.760 31.871 32.500 0.219 0.000 0.840 100 K HN 2.342 nan 8.250 nan 0.000 0.514 101 G N -0.779 108.077 108.800 0.093 0.000 2.148 101 G HA2 -0.255 3.708 3.960 0.005 0.000 0.254 101 G HA3 -0.255 3.708 3.960 0.005 0.000 0.254 101 G C 1.215 176.161 174.900 0.078 0.000 0.981 101 G CA 0.519 45.669 45.100 0.084 0.000 0.670 101 G HN 0.580 nan 8.290 nan 0.000 0.528 102 V N 0.607 120.563 119.914 0.071 0.000 2.488 102 V HA 0.091 4.214 4.120 0.005 0.000 0.246 102 V C 3.024 179.117 176.094 -0.001 0.000 1.046 102 V CA 2.840 65.149 62.300 0.016 0.000 1.053 102 V CB -0.848 30.952 31.823 -0.039 0.000 0.679 102 V HN 0.627 nan 8.190 nan 0.000 0.458 103 G N -0.570 108.235 108.800 0.009 0.000 2.433 103 G HA2 -0.248 3.715 3.960 0.005 0.000 0.216 103 G HA3 -0.248 3.715 3.960 0.005 0.000 0.216 103 G C 1.893 176.794 174.900 0.001 0.000 1.186 103 G CA 1.199 46.294 45.100 -0.008 0.000 0.779 103 G HN 0.468 nan 8.290 nan 0.000 0.543 104 S N -0.016 115.732 115.700 0.081 0.000 2.383 104 S HA -0.106 4.367 4.470 0.005 0.000 0.229 104 S C 2.365 177.036 174.600 0.118 0.000 1.030 104 S CA 1.498 59.820 58.200 0.203 0.000 1.002 104 S CB -0.168 63.216 63.200 0.307 0.000 0.829 104 S HN 0.374 nan 8.310 nan 0.000 0.467 105 R N 1.202 121.748 120.500 0.077 0.000 2.080 105 R HA 0.024 4.367 4.340 0.005 0.000 0.236 105 R C 2.109 178.406 176.300 -0.005 0.000 1.137 105 R CA 1.462 57.593 56.100 0.051 0.000 0.943 105 R CB -0.736 29.585 30.300 0.036 0.000 0.846 105 R HN 0.364 nan 8.270 nan 0.000 0.431 106 L N -0.186 121.013 121.223 -0.040 0.000 1.994 106 L HA -0.181 4.162 4.340 0.005 0.000 0.208 106 L C 2.289 179.091 176.870 -0.112 0.000 1.071 106 L CA 1.034 55.832 54.840 -0.069 0.000 0.745 106 L CB -0.575 41.441 42.059 -0.072 0.000 0.892 106 L HN 0.260 nan 8.230 nan 0.000 0.431 107 L N 0.093 121.200 121.223 -0.193 0.000 2.017 107 L HA -0.072 4.271 4.340 0.005 0.000 0.208 107 L C 2.384 178.975 176.870 -0.467 0.000 1.073 107 L CA 2.157 56.787 54.840 -0.350 0.000 0.745 107 L CB -1.235 40.514 42.059 -0.516 0.000 0.894 107 L HN 0.168 nan 8.230 nan 0.000 0.432 108 G N -1.299 107.195 108.800 -0.510 0.000 2.442 108 G HA2 -0.359 3.604 3.960 0.005 0.000 0.219 108 G HA3 -0.359 3.604 3.960 0.005 0.000 0.219 108 G C 1.532 176.441 174.900 0.015 0.000 1.141 108 G CA 1.005 46.036 45.100 -0.116 0.000 0.763 108 G HN 0.476 nan 8.290 nan 0.000 0.554 109 E N -0.002 120.190 120.200 -0.012 0.000 2.107 109 E HA 0.076 4.429 4.350 0.005 0.000 0.191 109 E C 2.530 179.133 176.600 0.005 0.000 0.982 109 E CA 0.342 56.750 56.400 0.014 0.000 0.809 109 E CB -0.266 29.431 29.700 -0.005 0.000 0.756 109 E HN 0.434 nan 8.360 nan 0.000 0.459 110 L N 0.055 121.261 121.223 -0.027 0.000 2.141 110 L HA -0.111 4.232 4.340 0.005 0.000 0.209 110 L C 2.231 179.120 176.870 0.031 0.000 1.094 110 L CA 0.732 55.567 54.840 -0.009 0.000 0.763 110 L CB -0.300 41.742 42.059 -0.028 0.000 0.908 110 L HN 0.240 nan 8.230 nan 0.000 0.437 111 L N -0.499 120.742 121.223 0.031 0.000 2.217 111 L HA -0.180 4.163 4.340 0.005 0.000 0.211 111 L C 2.128 179.067 176.870 0.114 0.000 1.107 111 L CA 0.869 55.755 54.840 0.076 0.000 0.783 111 L CB -0.461 41.655 42.059 0.096 0.000 0.919 111 L HN 0.282 nan 8.230 nan 0.000 0.442 112 D N 0.625 121.104 120.400 0.131 0.000 2.117 112 D HA -0.184 4.459 4.640 0.005 0.000 0.198 112 D C 2.160 178.634 176.300 0.290 0.000 0.982 112 D CA 1.139 55.254 54.000 0.192 0.000 0.828 112 D CB 0.204 41.118 40.800 0.191 0.000 0.967 112 D HN 0.043 nan 8.370 nan 0.000 0.464 113 I N 0.981 121.681 120.570 0.216 0.000 2.252 113 I HA -0.143 4.030 4.170 0.005 0.000 0.245 113 I C 2.493 178.753 176.117 0.239 0.000 1.102 113 I CA 1.115 62.559 61.300 0.239 0.000 1.385 113 I CB -1.519 36.512 38.000 0.051 0.000 1.064 113 I HN 0.067 nan 8.210 nan 0.000 0.414 114 A N 0.724 123.630 122.820 0.144 0.000 1.902 114 A HA -0.195 4.127 4.320 0.005 0.000 0.217 114 A C 1.983 179.627 177.584 0.100 0.000 1.181 114 A CA 1.939 54.039 52.037 0.105 0.000 0.623 114 A CB -0.498 18.543 19.000 0.069 0.000 0.818 114 A HN 0.363 nan 8.150 nan 0.000 0.443 115 D N -0.023 120.437 120.400 0.101 0.000 2.106 115 D HA -0.071 4.572 4.640 0.005 0.000 0.203 115 D C 1.441 177.759 176.300 0.030 0.000 0.977 115 D CA 1.161 55.197 54.000 0.060 0.000 0.844 115 D CB -0.440 40.392 40.800 0.053 0.000 1.002 115 D HN 0.378 nan 8.370 nan 0.000 0.461 116 N N -0.817 117.906 118.700 0.039 0.000 2.424 116 N HA -0.028 4.715 4.740 0.005 0.000 0.178 116 N C 1.218 176.469 175.510 -0.431 0.000 1.060 116 N CA 0.405 53.342 53.050 -0.189 0.000 0.901 116 N CB 0.251 38.596 38.487 -0.237 0.000 0.979 116 N HN 0.328 nan 8.380 nan 0.000 0.451 117 W N 0.008 121.318 121.300 0.017 0.000 3.178 117 W HA 0.376 5.039 4.660 0.005 0.000 0.241 117 W C 2.046 178.575 176.519 0.016 0.000 1.122 117 W CA -0.237 57.118 57.345 0.016 0.000 1.595 117 W CB -0.262 29.207 29.460 0.016 0.000 0.918 117 W HN -0.142 nan 8.180 nan 0.000 0.700 118 M N 0.460 120.199 119.600 0.231 0.000 2.476 118 M HA 0.069 4.552 4.480 0.005 0.000 0.262 118 M C 0.445 176.796 176.300 0.084 0.000 1.111 118 M CA 0.684 56.067 55.300 0.138 0.000 1.127 118 M CB -0.323 32.346 32.600 0.114 0.000 1.376 118 M HN -0.025 nan 8.290 nan 0.000 0.465 119 N N 1.658 120.397 118.700 0.065 0.000 2.738 119 N HA -0.147 4.595 4.740 0.005 0.000 0.249 119 N C -1.113 174.424 175.510 0.044 0.000 1.047 119 N CA 0.327 53.397 53.050 0.033 0.000 0.707 119 N CB -1.314 37.182 38.487 0.014 0.000 0.937 119 N HN 0.311 nan 8.380 nan 0.000 0.545 120 L N 0.066 121.319 121.223 0.050 0.000 2.397 120 L HA 0.204 4.547 4.340 0.005 0.000 0.271 120 L C 1.927 178.823 176.870 0.045 0.000 1.148 120 L CA -0.199 54.670 54.840 0.049 0.000 0.825 120 L CB 0.898 42.978 42.059 0.035 0.000 1.117 120 L HN 0.289 nan 8.230 nan 0.000 0.456 121 R N 1.798 122.345 120.500 0.078 0.000 2.223 121 R HA 0.150 4.493 4.340 0.005 0.000 0.198 121 R C 0.445 176.777 176.300 0.055 0.000 0.984 121 R CA 0.268 56.414 56.100 0.078 0.000 1.018 121 R CB 0.467 30.848 30.300 0.134 0.000 0.945 121 R HN 0.605 nan 8.270 nan 0.000 0.479 122 R N 0.414 120.938 120.500 0.040 0.000 2.564 122 R HA 0.327 4.669 4.340 0.005 0.000 0.284 122 R C -1.934 174.347 176.300 -0.032 0.000 1.031 122 R CA -0.536 55.561 56.100 -0.006 0.000 0.904 122 R CB 2.269 32.584 30.300 0.026 0.000 1.199 122 R HN -0.056 nan 8.270 nan 0.000 0.443 123 V N 3.643 123.528 119.914 -0.048 0.000 2.540 123 V HA 0.417 4.539 4.120 0.005 0.000 0.302 123 V C -0.654 175.516 176.094 0.126 0.000 1.035 123 V CA -0.786 61.528 62.300 0.023 0.000 0.873 123 V CB 1.881 33.719 31.823 0.026 0.000 0.992 123 V HN 0.813 nan 8.190 nan 0.000 0.428 124 E N 4.818 125.097 120.200 0.132 0.000 2.244 124 E HA 0.853 5.206 4.350 0.005 0.000 0.266 124 E C -1.208 175.414 176.600 0.038 0.000 0.914 124 E CA -0.820 55.650 56.400 0.117 0.000 0.794 124 E CB 2.666 32.392 29.700 0.043 0.000 1.210 124 E HN 0.535 nan 8.360 nan 0.000 0.414 125 L N -1.753 119.435 121.223 -0.059 0.000 2.720 125 L HA 0.750 5.093 4.340 0.005 0.000 0.261 125 L C -0.913 175.806 176.870 -0.252 0.000 1.046 125 L CA -0.670 54.016 54.840 -0.257 0.000 0.886 125 L CB 1.622 43.308 42.059 -0.621 0.000 1.493 125 L HN 0.608 nan 8.230 nan 0.000 0.407 126 T N -1.092 113.281 114.554 -0.302 0.000 2.900 126 T HA 0.855 5.208 4.350 0.005 0.000 0.295 126 T C -1.053 173.454 174.700 -0.321 0.000 1.044 126 T CA -0.572 61.343 62.100 -0.308 0.000 0.995 126 T CB 1.686 70.313 68.868 -0.402 0.000 1.072 126 T HN 1.642 nan 8.240 nan 0.000 0.473 127 V N 2.581 122.346 119.914 -0.248 0.000 2.932 127 V HA 0.510 4.633 4.120 0.005 0.000 0.307 127 V C -1.623 174.372 176.094 -0.165 0.000 1.147 127 V CA -1.237 60.961 62.300 -0.169 0.000 0.951 127 V CB 1.753 33.659 31.823 0.139 0.000 1.031 127 V HN 1.003 nan 8.190 nan 0.000 0.426 128 Y N 3.743 124.044 120.300 0.002 0.000 2.620 128 Y HA 0.082 4.636 4.550 0.006 0.000 0.330 128 Y C 2.150 177.994 175.900 -0.094 0.000 1.186 128 Y CA 0.863 58.932 58.100 -0.052 0.000 1.467 128 Y CB 1.278 39.733 38.460 -0.009 0.000 1.262 128 Y HN 0.909 nan 8.280 nan 0.000 0.550 129 T N -2.462 112.024 114.554 -0.114 0.000 2.869 129 T HA -0.247 4.106 4.350 0.005 0.000 0.270 129 T C 0.872 175.567 174.700 -0.008 0.000 1.082 129 T CA 1.589 63.473 62.100 -0.360 0.000 1.123 129 T CB -0.212 68.281 68.868 -0.625 0.000 0.856 129 T HN 0.775 nan 8.240 nan 0.000 0.499 130 D N -0.166 120.260 120.400 0.044 0.000 2.363 130 D HA 0.067 4.710 4.640 0.005 0.000 0.214 130 D C 0.397 176.747 176.300 0.083 0.000 1.093 130 D CA -0.453 53.584 54.000 0.062 0.000 0.837 130 D CB -0.662 40.152 40.800 0.024 0.000 0.948 130 D HN 0.273 nan 8.370 nan 0.000 0.507 131 N N 0.905 119.678 118.700 0.122 0.000 2.868 131 N HA 0.288 5.030 4.740 0.005 0.000 0.252 131 N C 0.937 176.496 175.510 0.083 0.000 1.130 131 N CA 0.029 53.144 53.050 0.108 0.000 1.026 131 N CB 0.827 39.405 38.487 0.152 0.000 1.335 131 N HN 0.120 nan 8.380 nan 0.000 0.516 132 A N 5.292 128.150 122.820 0.062 0.000 1.865 132 A HA -0.049 4.273 4.320 0.005 0.000 0.217 132 A C -0.366 177.222 177.584 0.007 0.000 1.191 132 A CA 1.142 53.207 52.037 0.046 0.000 0.623 132 A CB -1.189 17.834 19.000 0.039 0.000 0.826 132 A HN 0.552 nan 8.150 nan 0.000 0.444 133 P HA -0.168 nan 4.420 nan 0.000 0.215 133 P C 1.601 178.828 177.300 -0.122 0.000 1.153 133 P CA 2.046 65.121 63.100 -0.042 0.000 0.853 133 P CB -0.215 31.470 31.700 -0.025 0.000 0.788 134 A N 0.101 122.828 122.820 -0.155 0.000 1.898 134 A HA -0.125 4.197 4.320 0.005 0.000 0.216 134 A C 2.442 179.713 177.584 -0.521 0.000 1.181 134 A CA 1.120 52.911 52.037 -0.410 0.000 0.620 134 A CB -1.604 17.262 19.000 -0.223 0.000 0.819 134 A HN 0.128 nan 8.150 nan 0.000 0.442 135 L N -0.792 120.355 121.223 -0.127 0.000 2.083 135 L HA -0.207 4.136 4.340 0.005 0.000 0.209 135 L C 2.970 179.833 176.870 -0.012 0.000 1.083 135 L CA 1.249 56.105 54.840 0.026 0.000 0.752 135 L CB -0.381 41.742 42.059 0.106 0.000 0.899 135 L HN 0.462 nan 8.230 nan 0.000 0.433 136 A N -0.463 122.329 122.820 -0.048 0.000 1.930 136 A HA -0.231 4.092 4.320 0.005 0.000 0.217 136 A C 2.094 179.665 177.584 -0.021 0.000 1.175 136 A CA 1.566 53.591 52.037 -0.020 0.000 0.627 136 A CB -0.604 18.383 19.000 -0.021 0.000 0.815 136 A HN 0.403 nan 8.150 nan 0.000 0.443 137 L N -1.295 119.855 121.223 -0.121 0.000 2.017 137 L HA -0.126 4.216 4.340 0.005 0.000 0.208 137 L C 2.290 179.243 176.870 0.139 0.000 1.073 137 L CA 1.995 56.799 54.840 -0.060 0.000 0.745 137 L CB -0.885 41.015 42.059 -0.264 0.000 0.894 137 L HN 0.445 nan 8.230 nan 0.000 0.432 138 Y N 0.048 120.418 120.300 0.117 0.000 2.242 138 Y HA -0.110 4.443 4.550 0.004 0.000 0.291 138 Y C 2.756 178.844 175.900 0.314 0.000 1.137 138 Y CA 1.169 59.328 58.100 0.098 0.000 1.181 138 Y CB -0.826 37.501 38.460 -0.222 0.000 0.989 138 Y HN 0.185 nan 8.280 nan 0.000 0.527 139 R N 0.345 121.032 120.500 0.312 0.000 2.092 139 R HA -0.140 4.203 4.340 0.005 0.000 0.231 139 R C 2.314 178.718 176.300 0.174 0.000 1.119 139 R CA 1.302 57.537 56.100 0.224 0.000 0.970 139 R CB -0.220 30.148 30.300 0.114 0.000 0.864 139 R HN 0.285 nan 8.270 nan 0.000 0.440 140 K N 0.390 120.871 120.400 0.135 0.000 2.103 140 K HA -0.143 4.180 4.320 0.005 0.000 0.207 140 K C 0.783 177.323 176.600 -0.101 0.000 1.048 140 K CA 1.375 57.650 56.287 -0.020 0.000 0.930 140 K CB -0.006 32.440 32.500 -0.090 0.000 0.716 140 K HN 0.088 nan 8.250 nan 0.000 0.444 141 F N 0.185 120.254 119.950 0.199 0.000 2.664 141 F HA 0.235 4.765 4.527 0.004 0.000 0.301 141 F C 1.308 177.197 175.800 0.148 0.000 1.126 141 F CA 0.612 58.741 58.000 0.214 0.000 1.373 141 F CB 0.854 40.056 39.000 0.337 0.000 1.042 141 F HN 0.361 nan 8.300 nan 0.000 0.535 142 G N -0.520 108.409 108.800 0.214 0.000 2.175 142 G HA2 -0.299 3.664 3.960 0.005 0.000 0.244 142 G HA3 -0.299 3.664 3.960 0.005 0.000 0.244 142 G C 0.201 175.116 174.900 0.025 0.000 0.982 142 G CA -0.620 44.520 45.100 0.068 0.000 0.641 142 G HN 0.172 nan 8.290 nan 0.000 0.527 143 F N 1.683 121.706 119.950 0.121 0.000 2.443 143 F HA 0.557 5.088 4.527 0.005 0.000 0.353 143 F C 1.010 176.839 175.800 0.049 0.000 1.101 143 F CA 0.078 58.125 58.000 0.079 0.000 1.226 143 F CB 0.773 39.830 39.000 0.094 0.000 1.140 143 F HN 0.110 nan 8.300 nan 0.000 0.557 144 E N 0.559 120.864 120.200 0.176 0.000 2.256 144 E HA 0.306 4.659 4.350 0.005 0.000 0.267 144 E C -0.883 175.757 176.600 0.067 0.000 0.892 144 E CA -0.995 55.456 56.400 0.086 0.000 0.775 144 E CB 1.815 31.535 29.700 0.032 0.000 1.207 144 E HN 0.415 nan 8.360 nan 0.000 0.420 145 T N 2.064 116.615 114.554 -0.005 0.000 2.834 145 T HA 0.043 4.396 4.350 0.005 0.000 0.298 145 T C 0.701 175.392 174.700 -0.015 0.000 0.966 145 T CA 0.298 62.369 62.100 -0.048 0.000 1.141 145 T CB 0.486 69.224 68.868 -0.217 0.000 0.905 145 T HN 0.463 nan 8.240 nan 0.000 0.535 146 E N 1.214 121.422 120.200 0.014 0.000 2.447 146 E HA 0.293 4.646 4.350 0.005 0.000 0.204 146 E C 0.932 177.548 176.600 0.027 0.000 0.977 146 E CA -0.348 56.063 56.400 0.018 0.000 0.950 146 E CB 0.798 30.513 29.700 0.024 0.000 0.975 146 E HN 0.818 nan 8.360 nan 0.000 0.496 147 G N 0.971 109.800 108.800 0.048 0.000 2.466 147 G HA2 0.241 4.203 3.960 0.005 0.000 0.291 147 G HA3 0.241 4.203 3.960 0.005 0.000 0.291 147 G C -1.900 173.082 174.900 0.137 0.000 1.460 147 G CA -0.724 44.418 45.100 0.069 0.000 0.791 147 G HN -0.016 nan 8.290 nan 0.000 0.505 148 E N 0.250 120.528 120.200 0.129 0.000 2.216 148 E HA 0.555 4.908 4.350 0.005 0.000 0.260 148 E C -0.387 176.231 176.600 0.030 0.000 0.880 148 E CA -0.674 55.802 56.400 0.126 0.000 0.765 148 E CB 1.077 30.886 29.700 0.182 0.000 1.174 148 E HN 0.421 nan 8.360 nan 0.000 0.417 149 M N 4.650 124.231 119.600 -0.032 0.000 2.066 149 M HA 0.439 4.922 4.480 0.005 0.000 0.340 149 M C -0.287 176.038 176.300 0.043 0.000 1.053 149 M CA -0.843 54.459 55.300 0.004 0.000 0.983 149 M CB 1.149 33.730 32.600 -0.032 0.000 1.520 149 M HN 0.184 nan 8.290 nan 0.000 0.428 150 R N 2.359 122.889 120.500 0.051 0.000 2.442 150 R HA 0.106 4.449 4.340 0.005 0.000 0.291 150 R C -0.325 176.008 176.300 0.054 0.000 1.069 150 R CA -0.065 56.065 56.100 0.049 0.000 1.022 150 R CB 0.042 30.362 30.300 0.032 0.000 0.976 150 R HN 0.694 nan 8.270 nan 0.000 0.443 151 D N 1.552 121.995 120.400 0.071 0.000 2.689 151 D HA -0.245 4.398 4.640 0.005 0.000 0.237 151 D C 0.540 176.821 176.300 -0.032 0.000 1.148 151 D CA 0.795 54.808 54.000 0.022 0.000 0.656 151 D CB -1.417 39.313 40.800 -0.116 0.000 1.050 151 D HN 0.685 nan 8.370 nan 0.000 0.426 152 Y N -0.060 120.223 120.300 -0.028 0.000 2.200 152 Y HA 0.113 4.665 4.550 0.003 0.000 0.290 152 Y C 1.162 177.065 175.900 0.005 0.000 1.137 152 Y CA 1.832 59.919 58.100 -0.021 0.000 1.163 152 Y CB 0.316 38.787 38.460 0.020 0.000 0.988 152 Y HN 0.288 nan 8.280 nan 0.000 0.518 153 A N -1.059 121.871 122.820 0.183 0.000 2.583 153 A HA 0.632 4.955 4.320 0.005 0.000 0.289 153 A C -1.632 176.118 177.584 0.276 0.000 1.151 153 A CA -0.589 51.540 52.037 0.153 0.000 0.695 153 A CB 0.809 19.973 19.000 0.273 0.000 1.290 153 A HN -0.137 nan 8.150 nan 0.000 0.419 154 V N 0.954 121.010 119.914 0.237 0.000 2.481 154 V HA 0.725 4.847 4.120 0.005 0.000 0.286 154 V C 0.268 176.389 176.094 0.044 0.000 1.042 154 V CA -0.287 62.123 62.300 0.184 0.000 0.928 154 V CB 1.226 33.131 31.823 0.137 0.000 0.986 154 V HN 0.847 nan 8.190 nan 0.000 0.462 155 R N 2.925 123.395 120.500 -0.050 0.000 2.522 155 R HA 0.275 4.618 4.340 0.005 0.000 0.273 155 R C -1.213 175.015 176.300 -0.121 0.000 1.133 155 R CA -0.471 55.551 56.100 -0.130 0.000 0.969 155 R CB 1.316 31.414 30.300 -0.337 0.000 1.235 155 R HN 0.835 nan 8.270 nan 0.000 0.433 156 D N 3.094 123.438 120.400 -0.093 0.000 2.708 156 D HA -0.184 4.459 4.640 0.005 0.000 0.236 156 D C 0.679 176.925 176.300 -0.090 0.000 1.146 156 D CA 1.919 55.871 54.000 -0.080 0.000 0.662 156 D CB -1.083 39.667 40.800 -0.083 0.000 1.059 156 D HN 1.091 nan 8.370 nan 0.000 0.428 157 G N -0.016 108.724 108.800 -0.099 0.000 2.155 157 G HA2 -0.366 3.597 3.960 0.005 0.000 0.257 157 G HA3 -0.366 3.597 3.960 0.005 0.000 0.257 157 G C 0.304 175.077 174.900 -0.212 0.000 0.983 157 G CA 0.960 45.980 45.100 -0.133 0.000 0.676 157 G HN 0.870 nan 8.290 nan 0.000 0.528 158 R N -1.531 118.842 120.500 -0.212 0.000 2.799 158 R HA 0.738 5.081 4.340 0.005 0.000 0.270 158 R C -0.645 175.544 176.300 -0.185 0.000 1.010 158 R CA -1.367 54.568 56.100 -0.276 0.000 0.916 158 R CB 0.966 31.174 30.300 -0.153 0.000 1.228 158 R HN 0.043 nan 8.270 nan 0.000 0.469 159 F N 1.769 121.702 119.950 -0.028 0.000 2.438 159 F HA 0.326 4.852 4.527 -0.001 0.000 0.356 159 F C 0.800 176.591 175.800 -0.015 0.000 1.099 159 F CA -0.811 57.181 58.000 -0.013 0.000 1.185 159 F CB 1.710 40.710 39.000 -0.000 0.000 1.115 159 F HN 0.308 nan 8.300 nan 0.000 0.526 160 V N -0.241 119.792 119.914 0.199 0.000 3.019 160 V HA 0.597 4.719 4.120 0.005 0.000 0.317 160 V C -0.676 175.514 176.094 0.161 0.000 1.094 160 V CA -1.010 61.345 62.300 0.093 0.000 1.000 160 V CB 1.980 33.757 31.823 -0.078 0.000 1.060 160 V HN 0.500 nan 8.190 nan 0.000 0.443 161 D N 1.001 121.459 120.400 0.097 0.000 2.332 161 D HA 0.710 5.353 4.640 0.005 0.000 0.252 161 D C -0.179 176.144 176.300 0.038 0.000 1.050 161 D CA -0.058 53.976 54.000 0.057 0.000 0.970 161 D CB 2.183 42.954 40.800 -0.048 0.000 1.141 161 D HN 0.975 nan 8.370 nan 0.000 0.485 162 V N -2.318 117.526 119.914 -0.116 0.000 3.078 162 V HA 0.545 4.667 4.120 0.005 0.000 0.311 162 V C -1.472 174.440 176.094 -0.304 0.000 1.138 162 V CA -0.952 61.200 62.300 -0.246 0.000 1.007 162 V CB 1.491 33.059 31.823 -0.425 0.000 1.045 162 V HN 0.483 nan 8.190 nan 0.000 0.432 163 Y N 1.108 121.337 120.300 -0.119 0.000 2.330 163 Y HA 0.610 5.164 4.550 0.007 0.000 0.336 163 Y C 0.889 176.696 175.900 -0.155 0.000 1.036 163 Y CA -0.250 57.795 58.100 -0.092 0.000 1.125 163 Y CB 2.062 40.506 38.460 -0.028 0.000 1.194 163 Y HN 0.815 nan 8.280 nan 0.000 0.469 164 S N 5.628 121.354 115.700 0.043 0.000 2.430 164 S HA 0.534 5.007 4.470 0.005 0.000 0.289 164 S C -0.600 174.010 174.600 0.018 0.000 1.143 164 S CA -0.551 57.624 58.200 -0.042 0.000 1.067 164 S CB -0.154 63.017 63.200 -0.048 0.000 0.964 164 S HN 0.612 nan 8.310 nan 0.000 0.485 165 M N 3.711 123.317 119.600 0.011 0.000 2.664 165 M HA 0.771 5.254 4.480 0.005 0.000 0.314 165 M C -0.477 175.935 176.300 0.186 0.000 1.200 165 M CA -0.812 54.545 55.300 0.095 0.000 0.916 165 M CB 2.260 34.924 32.600 0.107 0.000 1.717 165 M HN 0.650 nan 8.290 nan 0.000 0.470 166 A N 1.591 124.545 122.820 0.224 0.000 2.549 166 A HA 0.786 5.109 4.320 0.005 0.000 0.297 166 A C -1.470 176.081 177.584 -0.054 0.000 1.061 166 A CA -0.752 51.368 52.037 0.139 0.000 0.690 166 A CB 1.856 20.884 19.000 0.047 0.000 1.287 166 A HN 0.891 nan 8.150 nan 0.000 0.402 167 R N 2.516 122.788 120.500 -0.379 0.000 2.409 167 R HA 0.664 5.006 4.340 0.005 0.000 0.313 167 R C -1.707 174.424 176.300 -0.282 0.000 0.953 167 R CA -0.459 55.299 56.100 -0.570 0.000 0.849 167 R CB 0.678 30.182 30.300 -1.326 0.000 1.171 167 R HN 0.712 nan 8.270 nan 0.000 0.458 168 L N 3.935 125.062 121.223 -0.161 0.000 2.334 168 L HA 0.556 4.899 4.340 0.005 0.000 0.275 168 L C 0.153 176.980 176.870 -0.071 0.000 1.036 168 L CA -0.789 54.000 54.840 -0.084 0.000 0.807 168 L CB 1.682 43.714 42.059 -0.045 0.000 1.231 168 L HN 0.547 nan 8.230 nan 0.000 0.438 169 R N 3.276 123.751 120.500 -0.043 0.000 2.407 169 R HA 0.501 4.844 4.340 0.005 0.000 0.298 169 R C -0.992 175.298 176.300 -0.017 0.000 1.166 169 R CA -0.426 55.656 56.100 -0.030 0.000 1.006 169 R CB 0.752 31.037 30.300 -0.025 0.000 1.145 169 R HN 0.694 nan 8.270 nan 0.000 0.538 170 R N 0.000 120.488 120.500 -0.020 0.000 2.786 170 R HA 0.000 4.343 4.340 0.005 0.000 0.208 170 R CA 0.000 56.089 56.100 -0.018 0.000 0.921 170 R CB 0.000 30.288 30.300 -0.019 0.000 0.687 170 R HN 0.000 nan 8.270 nan 0.000 0.535