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 3kir_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKGILGVKVG MTRIFRDDRA VPVTVILAGP CPVVQRRTPE KDGYTAVQLG DATA SEQUENCE FLPQNPKRVN RPLKGHFAKA GVEPVRILRE IRDFNPEGDT VTVEIFKPGE DATA SEQUENCE RVDVTGTSKG RGFAGVMKRW NFAGGPDSHG AHKIHRHPGS IGNRKTPGRV DATA SEQUENCE YKGKKMAGHY GAERVTVMNL EVVDVIPEEN LLLVKGAVPG PNGGLVIVRE DATA SEQUENCE TKKA 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 0.000 175.961 176.300 -0.565 0.000 1.140 1 M CA 0.000 55.199 55.300 -0.169 0.000 0.988 1 M CB 0.000 32.553 32.600 -0.077 0.000 1.302 2 K N 1.148 121.138 120.400 -0.683 0.000 2.168 2 K HA 0.662 4.982 4.320 0.000 0.000 0.244 2 K C 0.808 176.859 176.600 -0.915 0.000 1.065 2 K CA 0.319 55.877 56.287 -1.216 0.000 0.808 2 K CB 0.271 32.362 32.500 -0.682 0.000 1.080 2 K HN 0.943 nan 8.250 nan 0.000 0.526 3 G N -0.052 108.350 108.800 -0.663 0.000 2.238 3 G HA2 0.339 4.299 3.960 0.000 0.000 0.276 3 G HA3 0.339 4.299 3.960 0.000 0.000 0.276 3 G C -1.800 173.144 174.900 0.074 0.000 1.744 3 G CA -0.844 44.179 45.100 -0.129 0.000 0.912 3 G HN 0.523 nan 8.290 nan 0.000 0.744 4 I N 1.698 122.358 120.570 0.151 0.000 2.969 4 I HA 0.680 4.850 4.170 0.000 0.000 0.307 4 I C -0.554 175.648 176.117 0.142 0.000 1.149 4 I CA -1.529 59.876 61.300 0.174 0.000 1.008 4 I CB 1.979 40.090 38.000 0.184 0.000 1.232 4 I HN 0.521 nan 8.210 nan 0.000 0.435 5 L N 4.768 126.077 121.223 0.144 0.000 2.456 5 L HA 0.768 5.108 4.340 0.000 0.000 0.257 5 L C 0.504 177.286 176.870 -0.147 0.000 1.162 5 L CA -0.232 54.598 54.840 -0.017 0.000 0.808 5 L CB 1.019 43.088 42.059 0.016 0.000 1.136 5 L HN 0.796 nan 8.230 nan 0.000 0.466 6 G N -0.111 108.370 108.800 -0.532 0.000 2.634 6 G HA2 0.511 4.471 3.960 0.000 0.000 0.309 6 G HA3 0.511 4.471 3.960 0.000 0.000 0.309 6 G C -2.005 172.526 174.900 -0.615 0.000 1.299 6 G CA -0.343 44.453 45.100 -0.508 0.000 0.798 6 G HN 0.475 nan 8.290 nan 0.000 0.490 7 V N -0.050 119.711 119.914 -0.254 0.000 2.697 7 V HA 0.639 4.759 4.120 0.000 0.000 0.300 7 V C -0.481 175.582 176.094 -0.052 0.000 1.115 7 V CA -0.897 61.309 62.300 -0.156 0.000 0.912 7 V CB 1.523 33.305 31.823 -0.069 0.000 1.024 7 V HN 0.959 nan 8.190 nan 0.000 0.431 8 K N 4.404 124.770 120.400 -0.058 0.000 2.436 8 K HA 0.219 4.539 4.320 0.000 0.000 0.282 8 K C 0.781 177.371 176.600 -0.016 0.000 1.044 8 K CA 0.791 57.056 56.287 -0.036 0.000 1.028 8 K CB 1.436 33.909 32.500 -0.045 0.000 0.919 8 K HN 0.957 nan 8.250 nan 0.000 0.474 9 V N 1.964 121.875 119.914 -0.005 0.000 3.125 9 V HA 0.406 4.526 4.120 0.000 0.000 0.249 9 V C 0.599 176.691 176.094 -0.004 0.000 1.113 9 V CA 1.335 63.637 62.300 0.004 0.000 1.106 9 V CB -0.369 31.465 31.823 0.017 0.000 0.768 9 V HN 1.023 nan 8.190 nan 0.000 0.468 10 G N 0.447 109.240 108.800 -0.012 0.000 2.369 10 G HA2 0.342 4.302 3.960 0.000 0.000 0.307 10 G HA3 0.342 4.302 3.960 0.000 0.000 0.307 10 G C -1.072 173.816 174.900 -0.021 0.000 1.327 10 G CA -0.425 44.665 45.100 -0.016 0.000 0.963 10 G HN 1.178 nan 8.290 nan 0.000 0.590 11 M N -1.146 118.439 119.600 -0.025 0.000 2.618 11 M HA 0.947 5.427 4.480 0.000 0.000 0.281 11 M C -0.097 176.182 176.300 -0.035 0.000 1.267 11 M CA -0.374 54.907 55.300 -0.032 0.000 0.845 11 M CB 2.325 34.902 32.600 -0.039 0.000 1.732 11 M HN 1.642 nan 8.290 nan 0.000 0.461 12 T N -1.648 112.878 114.554 -0.046 0.000 2.661 12 T HA 0.709 5.059 4.350 0.000 0.000 0.305 12 T C -1.317 173.330 174.700 -0.089 0.000 1.441 12 T CA -1.272 60.793 62.100 -0.057 0.000 0.999 12 T CB 1.646 70.487 68.868 -0.046 0.000 1.650 12 T HN 1.116 nan 8.240 nan 0.000 0.489 13 R N 0.116 120.539 120.500 -0.129 0.000 2.892 13 R HA 0.923 5.263 4.340 0.000 0.000 0.265 13 R C -0.228 175.903 176.300 -0.281 0.000 1.025 13 R CA -1.134 54.841 56.100 -0.210 0.000 0.982 13 R CB 1.561 31.702 30.300 -0.265 0.000 1.185 13 R HN 0.939 nan 8.270 nan 0.000 0.484 14 I N -2.842 117.521 120.570 -0.346 0.000 3.580 14 I HA 0.682 4.852 4.170 0.000 0.000 0.296 14 I C -1.376 174.413 176.117 -0.545 0.000 1.146 14 I CA -1.504 59.609 61.300 -0.312 0.000 1.051 14 I CB 1.928 39.870 38.000 -0.097 0.000 1.364 14 I HN 0.465 nan 8.210 nan 0.000 0.482 15 F N 0.568 120.517 119.950 -0.002 0.000 2.539 15 F HA 0.627 5.154 4.527 0.000 0.000 0.318 15 F C -0.269 175.530 175.800 -0.002 0.000 1.135 15 F CA -0.448 57.550 58.000 -0.002 0.000 0.915 15 F CB 1.970 40.969 39.000 -0.001 0.000 1.176 15 F HN 0.241 nan 8.300 nan 0.000 0.440 16 R N 2.349 122.957 120.500 0.180 0.000 2.480 16 R HA 0.357 4.697 4.340 0.000 0.000 0.306 16 R C -0.568 175.788 176.300 0.093 0.000 0.958 16 R CA -0.585 55.577 56.100 0.103 0.000 0.861 16 R CB 1.793 32.125 30.300 0.054 0.000 1.171 16 R HN 0.799 nan 8.270 nan 0.000 0.445 17 D N 0.858 121.298 120.400 0.067 0.000 4.438 17 D HA -0.239 4.401 4.640 0.000 0.000 0.158 17 D C -0.221 176.109 176.300 0.051 0.000 0.686 17 D CA 1.702 55.730 54.000 0.046 0.000 1.183 17 D CB -0.381 40.442 40.800 0.039 0.000 0.623 17 D HN 0.619 nan 8.370 nan 0.000 0.521 18 D N 0.569 121.005 120.400 0.061 0.000 2.837 18 D HA 0.207 4.847 4.640 0.000 0.000 0.340 18 D C -0.563 175.803 176.300 0.111 0.000 1.451 18 D CA -0.071 53.963 54.000 0.057 0.000 0.798 18 D CB 0.474 41.286 40.800 0.020 0.000 1.169 18 D HN 0.403 nan 8.370 nan 0.000 0.449 19 R N -1.138 119.472 120.500 0.183 0.000 2.626 19 R HA 0.798 5.138 4.340 0.000 0.000 0.274 19 R C -0.903 175.533 176.300 0.228 0.000 1.031 19 R CA -0.981 55.235 56.100 0.195 0.000 0.898 19 R CB 1.242 31.596 30.300 0.091 0.000 1.222 19 R HN -0.126 nan 8.270 nan 0.000 0.455 20 A N 2.165 125.070 122.820 0.141 0.000 2.409 20 A HA 0.477 4.797 4.320 0.000 0.000 0.262 20 A C 0.238 177.715 177.584 -0.178 0.000 1.113 20 A CA -0.498 51.394 52.037 -0.242 0.000 0.790 20 A CB 0.495 19.339 19.000 -0.261 0.000 1.046 20 A HN 0.710 nan 8.150 nan 0.000 0.496 21 V N 1.238 121.007 119.914 -0.241 0.000 2.444 21 V HA 0.618 4.738 4.120 0.000 0.000 0.294 21 V C -2.735 173.267 176.094 -0.153 0.000 1.022 21 V CA -2.414 59.800 62.300 -0.142 0.000 0.850 21 V CB 1.561 33.328 31.823 -0.093 0.000 0.992 21 V HN 0.760 nan 8.190 nan 0.000 0.426 22 P HA 0.334 nan 4.420 nan 0.000 0.276 22 P C -0.463 176.787 177.300 -0.083 0.000 1.235 22 P CA 0.143 63.183 63.100 -0.099 0.000 0.772 22 P CB 1.619 33.274 31.700 -0.075 0.000 0.871 23 V N 0.203 120.068 119.914 -0.081 0.000 2.841 23 V HA 0.712 4.832 4.120 0.000 0.000 0.310 23 V C -0.511 175.550 176.094 -0.056 0.000 1.090 23 V CA -0.706 61.554 62.300 -0.066 0.000 0.930 23 V CB 1.850 33.634 31.823 -0.065 0.000 1.014 23 V HN 0.565 nan 8.190 nan 0.000 0.425 24 T N 3.291 117.815 114.554 -0.051 0.000 2.771 24 T HA 0.598 4.948 4.350 0.000 0.000 0.281 24 T C -0.458 174.219 174.700 -0.037 0.000 0.982 24 T CA -0.357 61.716 62.100 -0.044 0.000 0.978 24 T CB 1.063 69.903 68.868 -0.046 0.000 0.930 24 T HN 0.982 nan 8.240 nan 0.000 0.447 25 V N 7.718 127.616 119.914 -0.027 0.000 2.405 25 V HA 0.351 4.471 4.120 0.000 0.000 0.264 25 V C 0.426 176.516 176.094 -0.006 0.000 1.048 25 V CA -0.363 61.929 62.300 -0.013 0.000 0.966 25 V CB -0.219 31.601 31.823 -0.005 0.000 1.015 25 V HN 0.771 nan 8.190 nan 0.000 0.477 26 I N 5.549 126.118 120.570 -0.001 0.000 2.460 26 I HA 0.406 4.576 4.170 0.000 0.000 0.298 26 I C -0.428 175.719 176.117 0.051 0.000 0.989 26 I CA -0.831 60.475 61.300 0.009 0.000 1.173 26 I CB 1.898 39.894 38.000 -0.006 0.000 1.338 26 I HN 0.416 nan 8.210 nan 0.000 0.456 27 L N 6.227 127.500 121.223 0.082 0.000 2.262 27 L HA 0.609 4.949 4.340 0.000 0.000 0.288 27 L C 0.001 177.029 176.870 0.264 0.000 1.035 27 L CA -0.080 54.851 54.840 0.151 0.000 0.820 27 L CB 1.012 43.171 42.059 0.166 0.000 1.204 27 L HN 0.671 nan 8.230 nan 0.000 0.424 28 A N 4.792 127.763 122.820 0.252 0.000 3.158 28 A HA 0.658 4.978 4.320 0.000 0.000 0.319 28 A C 0.737 178.510 177.584 0.315 0.000 1.204 28 A CA -0.070 52.185 52.037 0.363 0.000 0.992 28 A CB -0.788 18.362 19.000 0.250 0.000 1.110 28 A HN 0.900 nan 8.150 nan 0.000 0.519 29 G N 1.460 110.409 108.800 0.249 0.000 2.760 29 G HA2 0.316 4.276 3.960 0.000 0.000 0.236 29 G HA3 0.316 4.276 3.960 0.000 0.000 0.236 29 G C -2.538 172.282 174.900 -0.133 0.000 1.243 29 G CA -0.653 44.359 45.100 -0.147 0.000 0.850 29 G HN 0.397 nan 8.290 nan 0.000 0.595 30 P HA 0.102 nan 4.420 nan 0.000 0.258 30 P C -0.305 176.938 177.300 -0.095 0.000 1.187 30 P CA 0.065 63.115 63.100 -0.083 0.000 0.767 30 P CB 0.318 31.967 31.700 -0.085 0.000 0.770 31 C N 7.980 127.273 119.300 -0.012 0.000 2.225 31 C HA 0.287 4.747 4.460 0.000 0.000 0.328 31 C C -2.056 172.923 174.990 -0.018 0.000 1.187 31 C CA -1.604 57.427 59.018 0.021 0.000 1.665 31 C CB 0.182 27.990 27.740 0.113 0.000 2.253 31 C HN 0.473 nan 8.230 nan 0.000 0.497 32 P HA 0.047 nan 4.420 nan 0.000 0.275 32 P C 0.077 177.321 177.300 -0.094 0.000 1.276 32 P CA 0.113 63.175 63.100 -0.064 0.000 0.782 32 P CB 0.562 32.230 31.700 -0.053 0.000 0.851 33 V N 6.268 126.092 119.914 -0.149 0.000 2.382 33 V HA -0.039 4.081 4.120 0.000 0.000 0.250 33 V C 1.337 177.231 176.094 -0.334 0.000 1.069 33 V CA 0.632 62.795 62.300 -0.228 0.000 1.130 33 V CB -0.379 31.272 31.823 -0.286 0.000 1.165 33 V HN 0.437 nan 8.190 nan 0.000 0.483 34 V N 4.542 124.317 119.914 -0.232 0.000 2.323 34 V HA 0.038 4.158 4.120 0.000 0.000 0.244 34 V C 0.998 176.889 176.094 -0.339 0.000 1.041 34 V CA 1.806 63.970 62.300 -0.226 0.000 1.025 34 V CB -0.234 31.560 31.823 -0.048 0.000 0.656 34 V HN 0.920 nan 8.190 nan 0.000 0.451 35 Q N -0.382 119.288 119.800 -0.217 0.000 2.712 35 Q HA 0.641 4.981 4.340 0.000 0.000 0.267 35 Q C -1.073 174.812 176.000 -0.192 0.000 1.062 35 Q CA -1.215 54.506 55.803 -0.136 0.000 0.888 35 Q CB 1.850 30.602 28.738 0.024 0.000 1.374 35 Q HN 0.555 nan 8.270 nan 0.000 0.498 36 R N 0.590 121.040 120.500 -0.083 0.000 2.523 36 R HA 0.369 4.709 4.340 0.000 0.000 0.278 36 R C -1.342 174.905 176.300 -0.088 0.000 1.150 36 R CA -0.746 55.290 56.100 -0.108 0.000 0.987 36 R CB 1.428 31.667 30.300 -0.101 0.000 1.232 36 R HN 0.454 nan 8.270 nan 0.000 0.424 37 R N 1.283 121.677 120.500 -0.176 0.000 2.404 37 R HA 0.436 4.776 4.340 0.000 0.000 0.291 37 R C -0.070 176.059 176.300 -0.284 0.000 1.025 37 R CA -0.408 55.512 56.100 -0.300 0.000 0.991 37 R CB 1.635 31.527 30.300 -0.680 0.000 1.053 37 R HN 0.760 nan 8.270 nan 0.000 0.479 38 T N -1.966 112.451 114.554 -0.228 0.000 2.912 38 T HA 0.351 4.701 4.350 0.000 0.000 0.299 38 T C -2.033 172.599 174.700 -0.114 0.000 1.052 38 T CA -1.803 60.211 62.100 -0.144 0.000 0.996 38 T CB 2.655 71.482 68.868 -0.068 0.000 1.070 38 T HN 0.252 nan 8.240 nan 0.000 0.465 39 P HA -0.051 nan 4.420 nan 0.000 0.231 39 P C 0.739 178.041 177.300 0.003 0.000 1.158 39 P CA 0.856 63.949 63.100 -0.011 0.000 0.763 39 P CB 0.355 32.058 31.700 0.006 0.000 0.805 40 E N 0.947 121.141 120.200 -0.010 0.000 2.033 40 E HA -0.103 4.247 4.350 0.000 0.000 0.189 40 E C 1.957 178.562 176.600 0.008 0.000 0.979 40 E CA 1.072 57.473 56.400 0.001 0.000 0.802 40 E CB -0.113 29.586 29.700 -0.003 0.000 0.763 40 E HN 0.436 nan 8.360 nan 0.000 0.449 41 K N -0.602 119.800 120.400 0.003 0.000 2.360 41 K HA 0.145 4.465 4.320 0.000 0.000 0.196 41 K C 0.708 177.324 176.600 0.027 0.000 1.049 41 K CA 0.389 56.685 56.287 0.015 0.000 1.049 41 K CB 0.738 33.247 32.500 0.016 0.000 0.881 41 K HN -0.082 nan 8.250 nan 0.000 0.542 42 D N 0.483 120.891 120.400 0.015 0.000 2.469 42 D HA 0.079 4.719 4.640 0.000 0.000 0.240 42 D C 0.933 177.340 176.300 0.177 0.000 1.087 42 D CA 1.094 55.135 54.000 0.068 0.000 0.876 42 D CB 1.254 42.013 40.800 -0.068 0.000 1.160 42 D HN 0.396 nan 8.370 nan 0.000 0.497 43 G N 1.368 110.229 108.800 0.101 0.000 2.157 43 G HA2 -0.327 3.633 3.960 0.000 0.000 0.239 43 G HA3 -0.327 3.633 3.960 0.000 0.000 0.239 43 G C 0.574 175.619 174.900 0.243 0.000 0.982 43 G CA 0.832 46.025 45.100 0.155 0.000 0.650 43 G HN 0.457 nan 8.290 nan 0.000 0.527 44 Y N -2.795 117.516 120.300 0.018 0.000 2.617 44 Y HA 0.480 5.030 4.550 -0.000 0.000 0.280 44 Y C 0.586 176.501 175.900 0.024 0.000 1.005 44 Y CA 0.334 58.446 58.100 0.020 0.000 1.194 44 Y CB -0.133 38.339 38.460 0.020 0.000 1.405 44 Y HN 0.752 nan 8.280 nan 0.000 0.580 45 T N 1.604 115.962 114.554 -0.326 0.000 0.732 45 T HA 0.312 4.662 4.350 0.000 0.000 0.754 45 T C -0.511 174.090 174.700 -0.166 0.000 0.989 45 T CA 0.794 62.775 62.100 -0.199 0.000 3.981 45 T CB -1.491 67.358 68.868 -0.032 0.000 2.250 45 T HN 1.667 nan 8.240 nan 0.000 0.392 46 A N 2.575 125.276 122.820 -0.197 0.000 2.594 46 A HA 0.699 5.019 4.320 0.000 0.000 0.301 46 A C -0.933 176.598 177.584 -0.089 0.000 1.022 46 A CA -0.149 51.858 52.037 -0.050 0.000 0.738 46 A CB 1.213 20.267 19.000 0.089 0.000 1.263 46 A HN 1.682 nan 8.150 nan 0.000 0.409 47 V N 1.742 121.626 119.914 -0.050 0.000 2.630 47 V HA 0.763 4.883 4.120 0.000 0.000 0.305 47 V C 0.014 176.079 176.094 -0.048 0.000 1.046 47 V CA -0.251 61.972 62.300 -0.129 0.000 0.934 47 V CB 1.576 33.214 31.823 -0.309 0.000 1.003 47 V HN 1.035 nan 8.190 nan 0.000 0.451 48 Q N 6.136 125.892 119.800 -0.073 0.000 2.413 48 Q HA 0.547 4.887 4.340 0.000 0.000 0.258 48 Q C -1.460 174.513 176.000 -0.045 0.000 1.037 48 Q CA -0.626 55.163 55.803 -0.023 0.000 0.764 48 Q CB 1.196 29.929 28.738 -0.008 0.000 1.217 48 Q HN 0.820 nan 8.270 nan 0.000 0.490 49 L N 1.068 122.290 121.223 -0.003 0.000 2.358 49 L HA 0.930 5.270 4.340 0.000 0.000 0.268 49 L C 0.462 177.362 176.870 0.050 0.000 1.032 49 L CA -1.163 53.680 54.840 0.004 0.000 0.805 49 L CB 1.085 43.168 42.059 0.039 0.000 1.253 49 L HN 0.529 nan 8.230 nan 0.000 0.452 50 G N -0.829 108.005 108.800 0.056 0.000 2.568 50 G HA2 0.652 4.612 3.960 0.000 0.000 0.313 50 G HA3 0.652 4.612 3.960 0.000 0.000 0.313 50 G C -1.600 173.400 174.900 0.167 0.000 1.227 50 G CA -0.365 44.791 45.100 0.094 0.000 0.979 50 G HN 0.522 nan 8.290 nan 0.000 0.486 51 F N -0.640 119.315 119.950 0.008 0.000 3.145 51 F HA 0.629 5.156 4.527 -0.000 0.000 0.324 51 F C 0.023 175.828 175.800 0.009 0.000 1.467 51 F CA -0.975 57.031 58.000 0.011 0.000 1.048 51 F CB 0.565 39.575 39.000 0.016 0.000 1.698 51 F HN 0.397 nan 8.300 nan 0.000 0.427 52 L N 3.460 124.704 121.223 0.035 0.000 4.236 52 L HA -0.198 4.142 4.340 0.000 0.000 0.510 52 L C -2.077 174.768 176.870 -0.042 0.000 0.886 52 L CA -0.063 54.784 54.840 0.011 0.000 0.630 52 L CB -0.981 41.212 42.059 0.224 0.000 0.951 52 L HN 0.326 nan 8.230 nan 0.000 0.983 53 P HA -0.184 nan 4.420 nan 0.000 0.215 53 P C -0.420 176.863 177.300 -0.028 0.000 1.113 53 P CA 0.846 63.903 63.100 -0.073 0.000 0.888 53 P CB -0.069 31.579 31.700 -0.087 0.000 0.553 54 Q N 0.168 119.954 119.800 -0.023 0.000 2.531 54 Q HA -0.208 4.132 4.340 0.000 0.000 0.388 54 Q C -0.550 175.451 176.000 0.002 0.000 1.458 54 Q CA 0.891 56.689 55.803 -0.009 0.000 1.035 54 Q CB -0.760 27.973 28.738 -0.007 0.000 1.266 54 Q HN 0.360 nan 8.270 nan 0.000 0.494 55 N N 1.115 119.817 118.700 0.004 0.000 5.024 55 N HA 0.100 4.840 4.740 0.000 0.000 0.160 55 N C -2.909 172.605 175.510 0.007 0.000 1.071 55 N CA -0.896 52.159 53.050 0.009 0.000 1.071 55 N CB 1.175 39.669 38.487 0.012 0.000 1.562 55 N HN 0.436 nan 8.380 nan 0.000 0.985 56 P HA 0.018 nan 4.420 nan 0.000 0.238 56 P C -0.073 177.231 177.300 0.007 0.000 1.679 56 P CA 0.362 63.466 63.100 0.006 0.000 1.080 56 P CB -0.163 31.541 31.700 0.006 0.000 1.961 57 K N 1.301 121.706 120.400 0.008 0.000 2.905 57 K HA -0.257 4.063 4.320 0.000 0.000 0.256 57 K C 0.486 177.092 176.600 0.010 0.000 1.008 57 K CA 0.841 57.134 56.287 0.009 0.000 0.752 57 K CB -1.462 31.043 32.500 0.008 0.000 1.216 57 K HN 0.306 nan 8.250 nan 0.000 0.479 58 R N -0.379 120.127 120.500 0.011 0.000 2.389 58 R HA 0.007 4.347 4.340 0.000 0.000 0.210 58 R C 1.758 178.066 176.300 0.013 0.000 1.157 58 R CA 0.514 56.621 56.100 0.011 0.000 1.169 58 R CB -0.076 30.230 30.300 0.011 0.000 1.004 58 R HN 0.209 nan 8.270 nan 0.000 0.482 59 V N 1.810 121.732 119.914 0.014 0.000 2.244 59 V HA -0.347 3.773 4.120 0.000 0.000 0.244 59 V C 1.135 177.238 176.094 0.015 0.000 1.042 59 V CA 2.723 65.033 62.300 0.016 0.000 1.006 59 V CB -0.297 31.537 31.823 0.019 0.000 0.641 59 V HN 0.821 nan 8.190 nan 0.000 0.446 60 N N -0.188 118.519 118.700 0.013 0.000 2.568 60 N HA -0.415 4.325 4.740 0.000 0.000 0.218 60 N C 1.318 176.834 175.510 0.011 0.000 0.244 60 N CA 2.593 55.650 53.050 0.011 0.000 4.081 60 N CB -1.375 37.117 38.487 0.009 0.000 0.872 60 N HN 0.505 nan 8.380 nan 0.000 0.235 61 R N 0.297 120.804 120.500 0.011 0.000 2.243 61 R HA 0.346 4.686 4.340 0.000 0.000 0.193 61 R C -1.519 174.789 176.300 0.013 0.000 0.933 61 R CA 0.400 56.506 56.100 0.010 0.000 1.105 61 R CB 0.011 30.315 30.300 0.007 0.000 1.169 61 R HN 0.513 nan 8.270 nan 0.000 0.599 62 P HA -0.004 nan 4.420 nan 0.000 0.258 62 P C 0.483 177.802 177.300 0.032 0.000 1.403 62 P CA 0.314 63.429 63.100 0.024 0.000 0.826 62 P CB 0.046 31.761 31.700 0.026 0.000 1.414 63 L N 0.195 121.434 121.223 0.028 0.000 2.651 63 L HA -0.066 4.274 4.340 0.000 0.000 0.236 63 L C 1.314 178.212 176.870 0.046 0.000 1.173 63 L CA 0.423 55.282 54.840 0.032 0.000 0.843 63 L CB -0.376 41.697 42.059 0.024 0.000 0.964 63 L HN 0.006 nan 8.230 nan 0.000 0.454 64 K N 1.240 121.672 120.400 0.053 0.000 2.036 64 K HA -0.093 4.227 4.320 0.000 0.000 0.246 64 K C 0.691 177.367 176.600 0.127 0.000 1.189 64 K CA 0.678 57.017 56.287 0.086 0.000 1.255 64 K CB -0.203 32.341 32.500 0.073 0.000 0.909 64 K HN 0.232 nan 8.250 nan 0.000 0.382 65 G N 2.332 111.199 108.800 0.112 0.000 3.314 65 G HA2 -0.130 3.830 3.960 0.000 0.000 0.238 65 G HA3 -0.130 3.830 3.960 0.000 0.000 0.238 65 G C 0.764 175.736 174.900 0.121 0.000 1.184 65 G CA -0.252 44.909 45.100 0.103 0.000 0.806 65 G HN 0.899 nan 8.290 nan 0.000 0.536 66 H N -0.396 118.700 119.070 0.044 0.000 2.562 66 H HA 0.101 4.657 4.556 0.000 0.000 0.289 66 H C -0.753 174.559 175.328 -0.027 0.000 1.059 66 H CA 0.487 56.534 56.048 -0.002 0.000 1.203 66 H CB -0.375 29.399 29.762 0.021 0.000 1.346 66 H HN 0.181 nan 8.280 nan 0.000 0.611 67 F N -1.771 118.148 119.950 -0.052 0.000 2.615 67 F HA 0.451 4.978 4.527 0.000 0.000 0.312 67 F C 0.914 176.681 175.800 -0.054 0.000 1.119 67 F CA -0.519 57.425 58.000 -0.095 0.000 0.979 67 F CB 0.480 39.447 39.000 -0.056 0.000 1.266 67 F HN 0.108 nan 8.300 nan 0.000 0.444 68 A N 4.003 126.999 122.820 0.294 0.000 2.831 68 A HA -0.314 4.006 4.320 0.000 0.000 0.235 68 A C 1.285 178.929 177.584 0.099 0.000 1.043 68 A CA 2.202 54.333 52.037 0.157 0.000 1.093 68 A CB -0.997 18.109 19.000 0.176 0.000 0.585 68 A HN 0.757 nan 8.150 nan 0.000 0.469 69 K N 0.813 121.256 120.400 0.071 0.000 3.156 69 K HA 0.243 4.563 4.320 0.000 0.000 0.276 69 K C 1.243 177.860 176.600 0.029 0.000 0.852 69 K CA 0.291 56.595 56.287 0.029 0.000 1.083 69 K CB -0.745 31.754 32.500 -0.002 0.000 1.018 69 K HN 0.584 nan 8.250 nan 0.000 0.444 70 A N 1.650 124.504 122.820 0.057 0.000 2.245 70 A HA -0.093 4.227 4.320 0.000 0.000 0.217 70 A C 1.438 179.040 177.584 0.030 0.000 1.171 70 A CA 0.745 52.816 52.037 0.057 0.000 0.688 70 A CB -0.774 18.271 19.000 0.075 0.000 0.781 70 A HN 0.545 nan 8.150 nan 0.000 0.479 71 G N 0.109 108.920 108.800 0.018 0.000 2.891 71 G HA2 0.086 4.046 3.960 0.000 0.000 0.336 71 G HA3 0.086 4.046 3.960 0.000 0.000 0.336 71 G C 0.347 175.250 174.900 0.005 0.000 0.202 71 G CA 0.350 45.453 45.100 0.005 0.000 1.222 71 G HN 1.073 nan 8.290 nan 0.000 0.344 72 V N 1.996 121.916 119.914 0.009 0.000 5.885 72 V HA -0.247 3.873 4.120 0.000 0.000 0.155 72 V C 1.263 177.363 176.094 0.010 0.000 0.755 72 V CA 1.492 63.798 62.300 0.011 0.000 0.552 72 V CB -1.317 30.509 31.823 0.006 0.000 0.485 72 V HN 0.977 nan 8.190 nan 0.000 0.381 73 E N 5.377 125.588 120.200 0.019 0.000 2.812 73 E HA -0.043 4.307 4.350 0.000 0.000 0.276 73 E C -1.954 174.660 176.600 0.022 0.000 0.946 73 E CA -0.635 55.778 56.400 0.022 0.000 0.971 73 E CB 0.066 29.785 29.700 0.031 0.000 0.960 73 E HN 0.508 nan 8.360 nan 0.000 0.479 74 P HA -0.166 nan 4.420 nan 0.000 0.257 74 P C 0.506 177.841 177.300 0.057 0.000 1.162 74 P CA 0.146 63.274 63.100 0.046 0.000 0.762 74 P CB 0.479 32.227 31.700 0.079 0.000 0.753 75 V N 5.237 125.184 119.914 0.055 0.000 2.217 75 V HA -0.264 3.856 4.120 0.000 0.000 0.248 75 V C 1.485 177.616 176.094 0.063 0.000 1.050 75 V CA 1.742 64.073 62.300 0.052 0.000 1.007 75 V CB -0.697 31.157 31.823 0.052 0.000 0.639 75 V HN 0.553 nan 8.190 nan 0.000 0.452 76 R N 0.697 121.251 120.500 0.089 0.000 4.559 76 R HA 0.148 4.488 4.340 0.000 0.000 0.177 76 R C 0.274 176.626 176.300 0.087 0.000 1.875 76 R CA -0.237 55.910 56.100 0.078 0.000 1.509 76 R CB -0.726 29.621 30.300 0.079 0.000 1.395 76 R HN 0.328 nan 8.270 nan 0.000 0.830 77 I N -0.445 120.166 120.570 0.070 0.000 3.898 77 I HA -0.399 3.771 4.170 0.000 0.000 0.135 77 I C 0.118 176.287 176.117 0.086 0.000 1.111 77 I CA 1.311 62.650 61.300 0.065 0.000 0.610 77 I CB -1.429 36.596 38.000 0.043 0.000 1.333 77 I HN 0.172 nan 8.210 nan 0.000 0.791 78 L N -0.887 120.376 121.223 0.066 0.000 2.466 78 L HA 0.873 5.213 4.340 0.000 0.000 0.258 78 L C -0.469 176.432 176.870 0.053 0.000 0.973 78 L CA -0.811 54.071 54.840 0.071 0.000 0.826 78 L CB 1.728 43.822 42.059 0.058 0.000 1.372 78 L HN 0.543 nan 8.230 nan 0.000 0.409 79 R N -0.386 120.148 120.500 0.056 0.000 2.905 79 R HA 0.747 5.087 4.340 0.000 0.000 0.260 79 R C -0.832 175.508 176.300 0.066 0.000 1.086 79 R CA -0.814 55.318 56.100 0.052 0.000 0.978 79 R CB 1.389 31.713 30.300 0.039 0.000 1.215 79 R HN 0.776 nan 8.270 nan 0.000 0.480 80 E N 0.328 120.575 120.200 0.078 0.000 2.254 80 E HA 0.355 4.705 4.350 0.000 0.000 0.261 80 E C 0.073 176.749 176.600 0.125 0.000 1.051 80 E CA -0.531 55.931 56.400 0.104 0.000 0.902 80 E CB 0.973 30.758 29.700 0.141 0.000 1.168 80 E HN 0.281 nan 8.360 nan 0.000 0.423 81 I N 1.630 122.299 120.570 0.164 0.000 3.966 81 I HA 0.160 4.330 4.170 0.000 0.000 0.324 81 I C 0.476 176.717 176.117 0.206 0.000 1.517 81 I CA -0.099 61.326 61.300 0.207 0.000 1.117 81 I CB -0.547 37.682 38.000 0.381 0.000 1.190 81 I HN 0.530 nan 8.210 nan 0.000 0.466 82 R N 2.163 122.778 120.500 0.193 0.000 3.748 82 R HA -0.279 4.061 4.340 0.000 0.000 0.513 82 R C -0.550 175.862 176.300 0.186 0.000 0.241 82 R CA 1.557 57.779 56.100 0.202 0.000 1.601 82 R CB -1.190 29.201 30.300 0.153 0.000 0.984 82 R HN 0.238 nan 8.270 nan 0.000 0.573 83 D N 1.090 121.584 120.400 0.158 0.000 2.512 83 D HA 0.148 4.788 4.640 0.000 0.000 0.283 83 D C -0.244 176.188 176.300 0.221 0.000 1.456 83 D CA 1.331 55.415 54.000 0.140 0.000 1.224 83 D CB -0.960 39.901 40.800 0.102 0.000 1.140 83 D HN 0.330 nan 8.370 nan 0.000 0.553 84 F N 2.147 122.096 119.950 -0.001 0.000 3.306 84 F HA 0.128 4.655 4.527 0.000 0.000 0.370 84 F C -1.392 174.389 175.800 -0.031 0.000 1.251 84 F CA -0.934 57.058 58.000 -0.014 0.000 1.276 84 F CB 1.040 40.035 39.000 -0.008 0.000 1.682 84 F HN -0.091 nan 8.300 nan 0.000 0.697 85 N N 7.995 126.666 118.700 -0.048 0.000 2.524 85 N HA 0.475 5.215 4.740 0.000 0.000 0.261 85 N C -2.775 172.587 175.510 -0.248 0.000 0.998 85 N CA -1.154 51.752 53.050 -0.241 0.000 0.915 85 N CB 2.145 40.575 38.487 -0.095 0.000 1.187 85 N HN 0.433 nan 8.380 nan 0.000 0.507 86 P HA 0.357 nan 4.420 nan 0.000 0.317 86 P C -0.906 176.299 177.300 -0.158 0.000 1.301 86 P CA -0.359 62.589 63.100 -0.254 0.000 0.799 86 P CB 0.850 32.306 31.700 -0.407 0.000 1.344 87 E N -0.581 119.563 120.200 -0.094 0.000 2.053 87 E HA 0.305 4.655 4.350 0.000 0.000 0.297 87 E C 0.774 177.317 176.600 -0.094 0.000 1.173 87 E CA -0.573 55.786 56.400 -0.069 0.000 1.219 87 E CB -1.405 28.271 29.700 -0.039 0.000 1.103 87 E HN 0.551 nan 8.360 nan 0.000 0.476 88 G N 2.981 111.705 108.800 -0.126 0.000 2.829 88 G HA2 -0.091 3.869 3.960 0.000 0.000 0.315 88 G HA3 -0.091 3.869 3.960 0.000 0.000 0.315 88 G C -0.387 174.446 174.900 -0.112 0.000 0.382 88 G CA 0.766 45.776 45.100 -0.150 0.000 1.311 88 G HN 0.677 nan 8.290 nan 0.000 0.251 89 D N 0.442 120.773 120.400 -0.115 0.000 2.676 89 D HA 0.183 4.823 4.640 0.000 0.000 0.170 89 D C 0.017 176.275 176.300 -0.070 0.000 1.202 89 D CA 0.220 54.173 54.000 -0.079 0.000 1.364 89 D CB -0.633 40.140 40.800 -0.045 0.000 1.411 89 D HN 0.381 nan 8.370 nan 0.000 0.664 90 T N 0.545 115.051 114.554 -0.079 0.000 0.673 90 T HA -0.119 4.231 4.350 0.000 0.000 0.759 90 T C -0.054 174.621 174.700 -0.041 0.000 0.990 90 T CA 0.562 62.629 62.100 -0.056 0.000 4.006 90 T CB -0.404 68.438 68.868 -0.043 0.000 2.263 90 T HN 0.251 nan 8.240 nan 0.000 0.391 91 V N 5.742 125.642 119.914 -0.024 0.000 2.432 91 V HA 0.637 4.757 4.120 0.000 0.000 0.275 91 V C 1.128 177.237 176.094 0.023 0.000 1.043 91 V CA 0.224 62.532 62.300 0.013 0.000 0.925 91 V CB 1.686 33.551 31.823 0.071 0.000 0.985 91 V HN 1.098 nan 8.190 nan 0.000 0.466 92 T N 1.468 116.029 114.554 0.011 0.000 2.938 92 T HA 0.449 4.799 4.350 0.000 0.000 0.285 92 T C 1.044 175.753 174.700 0.015 0.000 1.028 92 T CA -0.550 61.559 62.100 0.016 0.000 1.005 92 T CB 1.571 70.442 68.868 0.005 0.000 1.157 92 T HN 0.121 nan 8.240 nan 0.000 0.550 93 V N 0.309 120.253 119.914 0.050 0.000 2.568 93 V HA -0.110 4.010 4.120 0.000 0.000 0.253 93 V C 2.637 178.764 176.094 0.055 0.000 1.072 93 V CA 1.966 64.320 62.300 0.090 0.000 1.084 93 V CB -1.343 30.544 31.823 0.108 0.000 0.676 93 V HN 0.931 nan 8.190 nan 0.000 0.469 94 E N 0.290 120.501 120.200 0.018 0.000 2.393 94 E HA -0.183 4.167 4.350 0.000 0.000 0.201 94 E C 1.841 178.415 176.600 -0.043 0.000 1.025 94 E CA 0.758 57.161 56.400 0.006 0.000 0.856 94 E CB -0.223 29.477 29.700 0.000 0.000 0.771 94 E HN 0.517 nan 8.360 nan 0.000 0.526 95 I N -0.086 120.394 120.570 -0.150 0.000 2.454 95 I HA -0.168 4.002 4.170 0.000 0.000 0.254 95 I C 0.315 176.209 176.117 -0.371 0.000 1.156 95 I CA 0.863 61.967 61.300 -0.328 0.000 1.433 95 I CB -0.963 36.678 38.000 -0.597 0.000 1.082 95 I HN -0.057 nan 8.210 nan 0.000 0.432 96 F N 1.543 121.493 119.950 0.002 0.000 2.436 96 F HA 0.484 5.011 4.527 0.000 0.000 0.340 96 F C 0.594 176.393 175.800 -0.002 0.000 1.113 96 F CA -0.989 57.006 58.000 -0.008 0.000 1.022 96 F CB 1.004 39.997 39.000 -0.011 0.000 1.128 96 F HN -0.241 nan 8.300 nan 0.000 0.466 97 K N 3.870 124.394 120.400 0.206 0.000 2.221 97 K HA 0.462 4.782 4.320 0.000 0.000 0.258 97 K C -2.658 173.992 176.600 0.083 0.000 0.944 97 K CA -1.996 54.357 56.287 0.110 0.000 0.823 97 K CB 1.572 34.115 32.500 0.072 0.000 1.113 97 K HN 0.216 nan 8.250 nan 0.000 0.431 98 P HA -0.116 nan 4.420 nan 0.000 0.261 98 P C 0.543 177.854 177.300 0.019 0.000 1.173 98 P CA 1.208 64.323 63.100 0.026 0.000 0.760 98 P CB 0.477 32.191 31.700 0.023 0.000 0.783 99 G N 1.822 110.623 108.800 0.002 0.000 2.259 99 G HA2 -0.183 3.777 3.960 0.000 0.000 0.217 99 G HA3 -0.183 3.777 3.960 0.000 0.000 0.217 99 G C 0.068 174.965 174.900 -0.005 0.000 1.001 99 G CA -0.430 44.669 45.100 -0.001 0.000 0.627 99 G HN 0.536 nan 8.290 nan 0.000 0.501 100 E N 1.029 121.230 120.200 0.001 0.000 2.390 100 E HA 0.500 4.850 4.350 0.000 0.000 0.261 100 E C 0.247 176.811 176.600 -0.059 0.000 1.076 100 E CA -0.288 56.112 56.400 0.001 0.000 0.905 100 E CB 0.578 30.317 29.700 0.066 0.000 0.984 100 E HN 0.157 nan 8.360 nan 0.000 0.427 101 R N 1.092 121.558 120.500 -0.057 0.000 2.532 101 R HA 0.490 4.830 4.340 0.000 0.000 0.295 101 R C -0.296 175.930 176.300 -0.124 0.000 0.968 101 R CA -0.604 55.443 56.100 -0.089 0.000 0.916 101 R CB 1.442 31.710 30.300 -0.053 0.000 1.124 101 R HN 0.439 nan 8.270 nan 0.000 0.463 102 V N -1.866 117.944 119.914 -0.174 0.000 3.167 102 V HA 0.624 4.744 4.120 0.000 0.000 0.310 102 V C -0.955 175.061 176.094 -0.131 0.000 1.207 102 V CA -1.101 61.084 62.300 -0.192 0.000 1.059 102 V CB 2.691 34.267 31.823 -0.412 0.000 1.079 102 V HN 0.494 nan 8.190 nan 0.000 0.446 103 D N 0.258 120.598 120.400 -0.100 0.000 2.340 103 D HA 0.782 5.422 4.640 0.000 0.000 0.240 103 D C -0.943 175.314 176.300 -0.071 0.000 1.001 103 D CA -0.196 53.762 54.000 -0.069 0.000 0.888 103 D CB 2.148 42.924 40.800 -0.039 0.000 1.310 103 D HN 0.650 nan 8.370 nan 0.000 0.474 104 V N 0.871 120.748 119.914 -0.062 0.000 2.577 104 V HA 0.457 4.577 4.120 0.000 0.000 0.303 104 V C 0.006 176.072 176.094 -0.047 0.000 1.042 104 V CA -0.731 61.534 62.300 -0.059 0.000 0.872 104 V CB 1.921 33.701 31.823 -0.072 0.000 0.998 104 V HN 0.506 nan 8.190 nan 0.000 0.423 105 T N 2.881 117.410 114.554 -0.041 0.000 2.902 105 T HA 0.850 5.200 4.350 0.000 0.000 0.283 105 T C 0.333 175.003 174.700 -0.049 0.000 1.009 105 T CA -0.181 61.896 62.100 -0.038 0.000 1.051 105 T CB 1.820 70.671 68.868 -0.028 0.000 0.999 105 T HN 1.181 nan 8.240 nan 0.000 0.474 106 G N 0.233 109.003 108.800 -0.050 0.000 2.608 106 G HA2 0.517 4.477 3.960 0.000 0.000 0.291 106 G HA3 0.517 4.477 3.960 0.000 0.000 0.291 106 G C -1.230 173.636 174.900 -0.057 0.000 1.425 106 G CA -0.654 44.411 45.100 -0.058 0.000 0.787 106 G HN 0.556 nan 8.290 nan 0.000 0.484 107 T N 1.714 116.232 114.554 -0.059 0.000 2.832 107 T HA 0.494 4.844 4.350 0.000 0.000 0.313 107 T C 0.916 175.572 174.700 -0.074 0.000 1.035 107 T CA 0.023 62.088 62.100 -0.059 0.000 0.950 107 T CB 0.265 69.104 68.868 -0.050 0.000 0.984 107 T HN 1.057 nan 8.240 nan 0.000 0.486 108 S N 4.230 119.875 115.700 -0.093 0.000 2.554 108 S HA 0.077 4.548 4.470 0.000 0.000 0.290 108 S C 0.280 174.797 174.600 -0.138 0.000 1.309 108 S CA -0.401 57.723 58.200 -0.126 0.000 1.047 108 S CB 0.197 63.291 63.200 -0.175 0.000 0.828 108 S HN 0.573 nan 8.310 nan 0.000 0.509 109 K N 1.559 121.875 120.400 -0.140 0.000 2.485 109 K HA 0.177 4.497 4.320 0.000 0.000 0.277 109 K C 0.792 177.282 176.600 -0.184 0.000 0.990 109 K CA 0.598 56.806 56.287 -0.131 0.000 0.994 109 K CB 0.069 32.502 32.500 -0.111 0.000 0.906 109 K HN 0.805 nan 8.250 nan 0.000 0.488 110 G N 2.234 110.948 108.800 -0.143 0.000 2.356 110 G HA2 0.089 4.049 3.960 0.000 0.000 0.300 110 G HA3 0.089 4.049 3.960 0.000 0.000 0.300 110 G C 0.291 175.080 174.900 -0.186 0.000 1.107 110 G CA -0.459 44.534 45.100 -0.178 0.000 0.960 110 G HN 0.604 nan 8.290 nan 0.000 0.418 111 R N 1.834 122.175 120.500 -0.265 0.000 2.310 111 R HA 0.263 4.603 4.340 0.000 0.000 0.202 111 R C 1.810 178.042 176.300 -0.113 0.000 0.933 111 R CA 0.829 56.841 56.100 -0.146 0.000 1.054 111 R CB 0.063 30.336 30.300 -0.046 0.000 0.985 111 R HN 0.920 nan 8.270 nan 0.000 0.489 112 G N 1.050 109.715 108.800 -0.225 0.000 2.601 112 G HA2 -0.361 3.599 3.960 0.000 0.000 0.252 112 G HA3 -0.361 3.599 3.960 0.000 0.000 0.252 112 G C -0.387 174.481 174.900 -0.052 0.000 1.294 112 G CA -0.299 44.732 45.100 -0.114 0.000 0.912 112 G HN 0.327 nan 8.290 nan 0.000 0.574 113 F N 2.392 122.312 119.950 -0.049 0.000 2.490 113 F HA 0.485 5.012 4.527 0.000 0.000 0.357 113 F C 1.028 176.795 175.800 -0.054 0.000 1.166 113 F CA 0.075 58.060 58.000 -0.024 0.000 1.116 113 F CB -0.206 38.794 39.000 -0.000 0.000 1.171 113 F HN 0.794 nan 8.300 nan 0.000 0.576 114 A N 5.093 128.060 122.820 0.244 0.000 2.305 114 A HA 0.631 4.951 4.320 0.000 0.000 0.322 114 A C 0.327 177.951 177.584 0.066 0.000 1.187 114 A CA -0.136 51.953 52.037 0.087 0.000 0.825 114 A CB 0.632 19.612 19.000 -0.033 0.000 1.164 114 A HN 0.845 nan 8.150 nan 0.000 0.498 115 G N 0.043 108.834 108.800 -0.016 0.000 2.634 115 G HA2 0.440 4.400 3.960 0.000 0.000 0.255 115 G HA3 0.440 4.400 3.960 0.000 0.000 0.255 115 G C 0.240 175.050 174.900 -0.150 0.000 1.205 115 G CA -0.109 44.955 45.100 -0.060 0.000 0.884 115 G HN 1.210 nan 8.290 nan 0.000 0.549 116 V N 2.252 122.069 119.914 -0.162 0.000 2.963 116 V HA 0.394 4.514 4.120 0.000 0.000 0.306 116 V C 0.833 176.805 176.094 -0.203 0.000 1.077 116 V CA 0.888 63.018 62.300 -0.282 0.000 1.124 116 V CB 0.607 32.129 31.823 -0.500 0.000 0.987 116 V HN 1.592 nan 8.190 nan 0.000 0.487 117 M N 4.751 124.253 119.600 -0.164 0.000 3.506 117 M HA -0.128 4.352 4.480 0.000 0.000 0.168 117 M C -0.227 176.019 176.300 -0.091 0.000 1.393 117 M CA 1.778 57.073 55.300 -0.008 0.000 0.921 117 M CB -1.729 30.916 32.600 0.076 0.000 1.302 117 M HN 0.978 nan 8.290 nan 0.000 0.567 118 K N 0.114 120.410 120.400 -0.174 0.000 1.614 118 K HA -0.045 4.275 4.320 0.000 0.000 0.138 118 K C 1.038 177.292 176.600 -0.577 0.000 2.574 118 K CA 0.180 56.324 56.287 -0.238 0.000 1.148 118 K CB -0.652 31.730 32.500 -0.197 0.000 2.848 118 K HN 0.503 nan 8.250 nan 0.000 0.326 119 R N 0.247 120.269 120.500 -0.797 0.000 2.115 119 R HA 0.034 4.374 4.340 0.000 0.000 0.226 119 R C 0.689 176.215 176.300 -1.290 0.000 1.100 119 R CA 2.006 57.221 56.100 -1.476 0.000 0.980 119 R CB 0.003 29.622 30.300 -1.136 0.000 0.875 119 R HN 0.497 nan 8.270 nan 0.000 0.445 120 W N -1.474 119.607 121.300 -0.366 0.000 2.079 120 W HA 0.242 4.902 4.660 -0.000 0.000 0.285 120 W C 0.138 176.684 176.519 0.045 0.000 0.891 120 W CA -0.428 56.810 57.345 -0.177 0.000 1.308 120 W CB 0.566 29.842 29.460 -0.308 0.000 1.047 120 W HN 0.123 nan 8.180 nan 0.000 0.522 121 N N -1.031 117.786 118.700 0.194 0.000 2.948 121 N HA -0.200 4.540 4.740 0.000 0.000 0.239 121 N C -0.201 175.516 175.510 0.345 0.000 0.954 121 N CA 0.624 53.806 53.050 0.219 0.000 0.941 121 N CB -1.564 37.044 38.487 0.201 0.000 1.101 121 N HN -0.116 nan 8.380 nan 0.000 0.579 122 F N 0.437 120.441 119.950 0.090 0.000 2.657 122 F HA 0.126 4.653 4.527 0.000 0.000 0.347 122 F C 1.969 177.795 175.800 0.044 0.000 1.180 122 F CA 0.480 58.520 58.000 0.065 0.000 1.383 122 F CB -0.008 39.035 39.000 0.071 0.000 1.077 122 F HN 0.130 nan 8.300 nan 0.000 0.622 123 A N 1.692 124.622 122.820 0.183 0.000 2.081 123 A HA 0.415 4.735 4.320 0.000 0.000 0.214 123 A C 1.479 179.137 177.584 0.122 0.000 1.158 123 A CA 0.797 52.900 52.037 0.110 0.000 0.724 123 A CB -1.111 17.919 19.000 0.050 0.000 0.826 123 A HN 1.403 nan 8.150 nan 0.000 0.463 124 G N -1.566 107.331 108.800 0.162 0.000 2.641 124 G HA2 0.185 4.145 3.960 0.000 0.000 0.254 124 G HA3 0.185 4.145 3.960 0.000 0.000 0.254 124 G C 0.499 175.470 174.900 0.118 0.000 1.315 124 G CA -0.132 45.061 45.100 0.154 0.000 0.907 124 G HN 1.433 nan 8.290 nan 0.000 0.572 125 G N -0.200 108.678 108.800 0.129 0.000 2.552 125 G HA2 0.807 4.767 3.960 0.000 0.000 0.318 125 G HA3 0.807 4.767 3.960 0.000 0.000 0.318 125 G C -2.195 172.796 174.900 0.152 0.000 1.240 125 G CA -0.295 44.878 45.100 0.121 0.000 1.002 125 G HN 0.784 nan 8.290 nan 0.000 0.493 126 P HA 0.172 nan 4.420 nan 0.000 0.271 126 P C -0.388 177.026 177.300 0.190 0.000 1.220 126 P CA -0.186 63.010 63.100 0.159 0.000 0.768 126 P CB 1.557 33.359 31.700 0.169 0.000 0.848 127 D N 0.491 120.919 120.400 0.048 0.000 2.263 127 D HA -0.087 4.553 4.640 0.000 0.000 0.208 127 D C 1.343 177.616 176.300 -0.045 0.000 0.971 127 D CA 1.388 55.300 54.000 -0.146 0.000 0.867 127 D CB 0.262 40.989 40.800 -0.120 0.000 0.929 127 D HN 0.522 nan 8.370 nan 0.000 0.492 128 S N -2.833 112.906 115.700 0.065 0.000 3.359 128 S HA 0.486 4.956 4.470 0.000 0.000 0.323 128 S C 0.309 174.996 174.600 0.145 0.000 1.143 128 S CA -0.148 58.093 58.200 0.069 0.000 0.989 128 S CB 2.208 65.344 63.200 -0.107 0.000 1.375 128 S HN 0.235 nan 8.310 nan 0.000 0.728 129 H N -0.385 118.734 119.070 0.083 0.000 1.452 129 H HA -0.191 4.365 4.556 -0.000 0.000 0.090 129 H C 1.134 176.506 175.328 0.073 0.000 0.620 129 H CA 1.474 57.560 56.048 0.063 0.000 1.901 129 H CB -1.760 28.032 29.762 0.051 0.000 2.257 129 H HN 1.010 nan 8.280 nan 0.000 0.961 130 G N 0.639 109.584 108.800 0.241 0.000 2.393 130 G HA2 0.327 4.287 3.960 0.000 0.000 0.268 130 G HA3 0.327 4.287 3.960 0.000 0.000 0.268 130 G C 0.241 175.225 174.900 0.139 0.000 1.472 130 G CA 0.325 45.508 45.100 0.138 0.000 1.059 130 G HN 0.992 nan 8.290 nan 0.000 0.555 131 A N -2.036 120.835 122.820 0.085 0.000 2.645 131 A HA 0.098 4.418 4.320 0.000 0.000 0.233 131 A C 1.021 178.670 177.584 0.108 0.000 1.100 131 A CA 1.224 53.298 52.037 0.060 0.000 0.793 131 A CB -0.114 18.873 19.000 -0.022 0.000 1.028 131 A HN 0.962 nan 8.150 nan 0.000 0.516 132 H N -0.676 118.351 119.070 -0.073 0.000 3.360 132 H HA 0.250 4.806 4.556 0.000 0.000 0.262 132 H C 0.488 175.534 175.328 -0.471 0.000 1.149 132 H CA 0.134 56.115 56.048 -0.113 0.000 1.181 132 H CB 0.324 30.187 29.762 0.169 0.000 1.564 132 H HN 0.732 nan 8.280 nan 0.000 0.565 133 K N 1.346 121.552 120.400 -0.324 0.000 2.493 133 K HA 0.168 4.488 4.320 0.000 0.000 0.207 133 K C 0.143 176.535 176.600 -0.347 0.000 1.033 133 K CA 0.022 56.133 56.287 -0.293 0.000 1.161 133 K CB 0.316 32.744 32.500 -0.120 0.000 0.873 133 K HN 0.268 nan 8.250 nan 0.000 0.491 134 I N -3.372 116.924 120.570 -0.457 0.000 2.944 134 I HA 0.207 4.377 4.170 0.000 0.000 0.330 134 I C 0.534 176.600 176.117 -0.084 0.000 1.482 134 I CA -0.523 60.651 61.300 -0.209 0.000 0.880 134 I CB 0.133 37.990 38.000 -0.238 0.000 1.728 134 I HN -0.060 nan 8.210 nan 0.000 0.561 135 H N 2.073 121.178 119.070 0.059 0.000 2.326 135 H HA 0.158 4.714 4.556 0.000 0.000 0.301 135 H C 1.013 176.368 175.328 0.046 0.000 1.081 135 H CA 1.464 57.517 56.048 0.008 0.000 1.334 135 H CB 0.092 29.802 29.762 -0.087 0.000 1.385 135 H HN 0.517 nan 8.280 nan 0.000 0.504 136 R N 0.698 121.287 120.500 0.148 0.000 2.507 136 R HA 0.130 4.470 4.340 0.000 0.000 0.298 136 R C -0.018 176.263 176.300 -0.032 0.000 0.999 136 R CA -0.171 55.955 56.100 0.044 0.000 1.082 136 R CB 0.529 30.815 30.300 -0.024 0.000 1.246 136 R HN 0.330 nan 8.270 nan 0.000 0.553 137 H N 1.681 120.774 119.070 0.038 0.000 2.603 137 H HA 0.064 4.620 4.556 -0.000 0.000 0.370 137 H C -1.241 174.156 175.328 0.114 0.000 1.225 137 H CA -1.197 54.877 56.048 0.045 0.000 1.410 137 H CB 1.277 31.044 29.762 0.007 0.000 1.495 137 H HN -0.047 nan 8.280 nan 0.000 0.602 138 P HA 0.016 nan 4.420 nan 0.000 0.231 138 P C 0.821 178.278 177.300 0.262 0.000 1.168 138 P CA 1.222 64.523 63.100 0.336 0.000 0.779 138 P CB 0.894 32.751 31.700 0.263 0.000 0.844 139 G N 0.201 109.109 108.800 0.178 0.000 2.496 139 G HA2 -0.223 3.737 3.960 0.000 0.000 0.243 139 G HA3 -0.223 3.737 3.960 0.000 0.000 0.243 139 G C -0.236 174.704 174.900 0.066 0.000 1.176 139 G CA 0.012 45.168 45.100 0.093 0.000 0.940 139 G HN 0.517 nan 8.290 nan 0.000 0.573 140 S N -0.091 115.628 115.700 0.030 0.000 2.617 140 S HA 0.627 5.097 4.470 0.000 0.000 0.269 140 S C 1.438 176.048 174.600 0.016 0.000 1.292 140 S CA 0.385 58.591 58.200 0.011 0.000 1.010 140 S CB 0.678 63.872 63.200 -0.011 0.000 0.944 140 S HN 1.651 nan 8.310 nan 0.000 0.536 141 I N 0.124 120.689 120.570 -0.009 0.000 4.442 141 I HA 0.563 4.733 4.170 0.000 0.000 0.331 141 I C 0.474 176.524 176.117 -0.111 0.000 1.364 141 I CA -0.493 60.791 61.300 -0.027 0.000 1.207 141 I CB 0.143 38.140 38.000 -0.005 0.000 1.298 141 I HN 0.624 nan 8.210 nan 0.000 0.463 142 G N 0.709 109.446 108.800 -0.105 0.000 2.911 142 G HA2 0.473 4.433 3.960 0.000 0.000 0.299 142 G HA3 0.473 4.433 3.960 0.000 0.000 0.299 142 G C -1.391 173.450 174.900 -0.099 0.000 1.283 142 G CA -0.535 44.468 45.100 -0.163 0.000 0.805 142 G HN 0.231 nan 8.290 nan 0.000 0.548 143 N N -1.583 117.061 118.700 -0.093 0.000 2.677 143 N HA 0.486 5.226 4.740 0.000 0.000 0.256 143 N C 0.774 176.262 175.510 -0.038 0.000 1.441 143 N CA -0.846 52.178 53.050 -0.043 0.000 0.902 143 N CB 0.856 39.331 38.487 -0.019 0.000 1.540 143 N HN 0.201 nan 8.380 nan 0.000 0.382 144 R N 0.471 120.955 120.500 -0.026 0.000 2.720 144 R HA 0.339 4.679 4.340 0.000 0.000 0.100 144 R C 1.131 177.419 176.300 -0.020 0.000 1.008 144 R CA -0.373 55.714 56.100 -0.022 0.000 0.823 144 R CB -0.500 29.792 30.300 -0.014 0.000 0.714 144 R HN 0.101 nan 8.270 nan 0.000 0.365 145 K N 1.236 121.628 120.400 -0.012 0.000 2.097 145 K HA -0.047 4.273 4.320 0.000 0.000 0.206 145 K C 0.437 177.034 176.600 -0.006 0.000 1.049 145 K CA 1.330 57.612 56.287 -0.009 0.000 0.933 145 K CB -0.319 32.178 32.500 -0.005 0.000 0.717 145 K HN 0.605 nan 8.250 nan 0.000 0.442 146 T N -0.943 113.611 114.554 -0.001 0.000 2.792 146 T HA 0.340 4.690 4.350 0.000 0.000 0.280 146 T C -1.695 173.013 174.700 0.013 0.000 0.990 146 T CA -1.700 60.405 62.100 0.008 0.000 0.960 146 T CB 2.253 71.130 68.868 0.014 0.000 0.939 146 T HN -0.108 nan 8.240 nan 0.000 0.439 147 P HA 0.156 nan 4.420 nan 0.000 0.225 147 P C 1.136 178.436 177.300 -0.001 0.000 1.156 147 P CA 0.993 64.109 63.100 0.026 0.000 0.787 147 P CB -0.347 31.394 31.700 0.068 0.000 0.802 148 G N 1.252 110.037 108.800 -0.026 0.000 2.182 148 G HA2 -0.216 3.744 3.960 0.000 0.000 0.248 148 G HA3 -0.216 3.744 3.960 0.000 0.000 0.248 148 G C 0.048 174.924 174.900 -0.040 0.000 1.042 148 G CA 0.220 45.301 45.100 -0.031 0.000 0.775 148 G HN 0.751 nan 8.290 nan 0.000 0.501 149 R N -2.542 117.916 120.500 -0.071 0.000 2.741 149 R HA 0.719 5.059 4.340 0.000 0.000 0.274 149 R C -1.354 174.845 176.300 -0.169 0.000 1.029 149 R CA -0.990 55.064 56.100 -0.077 0.000 0.880 149 R CB 1.076 31.358 30.300 -0.030 0.000 1.264 149 R HN 0.352 nan 8.270 nan 0.000 0.465 150 V N 1.936 121.761 119.914 -0.149 0.000 2.435 150 V HA 0.342 4.462 4.120 0.000 0.000 0.290 150 V C -0.667 175.344 176.094 -0.139 0.000 1.030 150 V CA -0.812 61.344 62.300 -0.239 0.000 0.881 150 V CB 1.013 32.758 31.823 -0.131 0.000 0.983 150 V HN 0.505 nan 8.190 nan 0.000 0.445 151 Y N 2.462 122.757 120.300 -0.009 0.000 2.811 151 Y HA 0.084 4.634 4.550 -0.000 0.000 0.334 151 Y C 0.725 176.617 175.900 -0.014 0.000 1.247 151 Y CA -0.325 57.766 58.100 -0.014 0.000 1.526 151 Y CB -0.000 38.445 38.460 -0.024 0.000 1.284 151 Y HN 0.562 nan 8.280 nan 0.000 0.586 152 K N 1.425 121.922 120.400 0.163 0.000 2.412 152 K HA 0.376 4.696 4.320 0.000 0.000 0.281 152 K C 0.942 177.584 176.600 0.070 0.000 1.027 152 K CA 0.966 57.303 56.287 0.084 0.000 0.989 152 K CB -0.068 32.467 32.500 0.059 0.000 0.935 152 K HN 0.879 nan 8.250 nan 0.000 0.475 153 G N 2.557 111.384 108.800 0.046 0.000 2.159 153 G HA2 -0.269 3.691 3.960 0.000 0.000 0.227 153 G HA3 -0.269 3.691 3.960 0.000 0.000 0.227 153 G C -0.264 174.620 174.900 -0.026 0.000 0.986 153 G CA 0.169 45.278 45.100 0.015 0.000 0.651 153 G HN 0.610 nan 8.290 nan 0.000 0.523 154 K N 1.777 122.184 120.400 0.012 0.000 2.472 154 K HA 0.272 4.592 4.320 0.000 0.000 0.280 154 K C 0.841 177.374 176.600 -0.111 0.000 1.028 154 K CA 0.243 56.523 56.287 -0.011 0.000 1.045 154 K CB 0.252 32.765 32.500 0.021 0.000 0.902 154 K HN 0.300 nan 8.250 nan 0.000 0.478 155 K N 5.569 125.806 120.400 -0.272 0.000 2.402 155 K HA 0.084 4.404 4.320 0.000 0.000 0.285 155 K C -0.071 176.375 176.600 -0.257 0.000 1.054 155 K CA 0.532 56.417 56.287 -0.671 0.000 1.001 155 K CB 0.357 32.153 32.500 -1.172 0.000 0.946 155 K HN 0.549 nan 8.250 nan 0.000 0.473 156 M N 0.997 120.610 119.600 0.021 0.000 2.716 156 M HA 0.379 4.859 4.480 0.000 0.000 0.278 156 M C -0.523 175.908 176.300 0.218 0.000 1.281 156 M CA -1.037 54.319 55.300 0.093 0.000 0.814 156 M CB 1.915 34.569 32.600 0.090 0.000 1.719 156 M HN 0.582 nan 8.290 nan 0.000 0.457 157 A N 0.409 123.310 122.820 0.135 0.000 2.406 157 A HA 0.767 5.087 4.320 0.000 0.000 0.243 157 A C 0.335 178.021 177.584 0.170 0.000 1.082 157 A CA 0.683 52.819 52.037 0.166 0.000 0.786 157 A CB -0.155 18.986 19.000 0.234 0.000 1.029 157 A HN 1.029 nan 8.150 nan 0.000 0.495 158 G N -0.818 108.007 108.800 0.042 0.000 2.327 158 G HA2 0.354 4.314 3.960 0.000 0.000 0.291 158 G HA3 0.354 4.314 3.960 0.000 0.000 0.291 158 G C -0.857 173.853 174.900 -0.316 0.000 1.290 158 G CA -0.473 44.390 45.100 -0.396 0.000 0.857 158 G HN 1.168 nan 8.290 nan 0.000 0.520 159 H N -0.251 118.576 119.070 -0.405 0.000 3.070 159 H HA 0.259 4.815 4.556 0.000 0.000 0.313 159 H C -1.346 173.953 175.328 -0.049 0.000 0.997 159 H CA 0.876 56.805 56.048 -0.198 0.000 1.438 159 H CB 0.325 29.979 29.762 -0.180 0.000 1.455 159 H HN 0.533 nan 8.280 nan 0.000 0.575 160 Y N 5.102 125.079 120.300 -0.538 0.000 2.346 160 Y HA 0.411 4.961 4.550 -0.000 0.000 0.332 160 Y C 0.126 175.794 175.900 -0.387 0.000 0.985 160 Y CA 0.499 58.368 58.100 -0.385 0.000 1.112 160 Y CB 0.810 39.065 38.460 -0.341 0.000 1.170 160 Y HN 1.055 nan 8.280 nan 0.000 0.447 161 G N 2.954 111.382 108.800 -0.620 0.000 2.548 161 G HA2 0.260 4.220 3.960 0.000 0.000 0.208 161 G HA3 0.260 4.220 3.960 0.000 0.000 0.208 161 G C 0.147 174.913 174.900 -0.225 0.000 1.308 161 G CA -0.215 44.538 45.100 -0.579 0.000 0.924 161 G HN 2.048 nan 8.290 nan 0.000 0.540 162 A N -0.774 121.941 122.820 -0.175 0.000 2.687 162 A HA 0.174 4.494 4.320 0.000 0.000 0.299 162 A C 0.628 178.209 177.584 -0.005 0.000 1.497 162 A CA 3.382 55.391 52.037 -0.047 0.000 0.751 162 A CB -1.919 17.110 19.000 0.048 0.000 1.048 162 A HN 2.282 nan 8.150 nan 0.000 0.464 163 E N -1.174 118.992 120.200 -0.056 0.000 2.423 163 E HA 0.679 5.029 4.350 0.000 0.000 0.269 163 E C -0.017 176.554 176.600 -0.049 0.000 0.948 163 E CA -1.393 54.985 56.400 -0.037 0.000 0.802 163 E CB 0.940 30.619 29.700 -0.035 0.000 1.339 163 E HN 0.421 nan 8.360 nan 0.000 0.445 164 R N 1.143 121.622 120.500 -0.034 0.000 2.347 164 R HA 0.328 4.668 4.340 0.000 0.000 0.304 164 R C -1.261 175.019 176.300 -0.034 0.000 1.072 164 R CA -0.188 55.892 56.100 -0.033 0.000 0.980 164 R CB 0.544 30.830 30.300 -0.023 0.000 0.986 164 R HN 0.406 nan 8.270 nan 0.000 0.448 165 V N 3.315 123.205 119.914 -0.040 0.000 2.686 165 V HA 0.328 4.448 4.120 0.000 0.000 0.306 165 V C -0.473 175.601 176.094 -0.034 0.000 1.065 165 V CA -0.839 61.438 62.300 -0.037 0.000 0.894 165 V CB 2.282 34.074 31.823 -0.052 0.000 1.004 165 V HN 0.771 nan 8.190 nan 0.000 0.424 166 T N 3.491 118.030 114.554 -0.025 0.000 2.809 166 T HA 0.486 4.836 4.350 0.000 0.000 0.284 166 T C -0.633 174.051 174.700 -0.025 0.000 0.992 166 T CA -0.285 61.799 62.100 -0.026 0.000 0.957 166 T CB 1.633 70.489 68.868 -0.020 0.000 0.942 166 T HN 0.616 nan 8.240 nan 0.000 0.439 167 V N 6.120 126.014 119.914 -0.033 0.000 2.439 167 V HA 0.634 4.754 4.120 0.000 0.000 0.282 167 V C -0.353 175.720 176.094 -0.036 0.000 1.039 167 V CA -0.582 61.698 62.300 -0.032 0.000 0.913 167 V CB 0.945 32.745 31.823 -0.038 0.000 0.983 167 V HN 0.871 nan 8.190 nan 0.000 0.460 168 M N 4.528 124.110 119.600 -0.030 0.000 2.613 168 M HA 0.417 4.897 4.480 0.000 0.000 0.301 168 M C 0.898 177.175 176.300 -0.039 0.000 1.205 168 M CA -0.404 54.876 55.300 -0.033 0.000 0.950 168 M CB 0.908 33.494 32.600 -0.023 0.000 1.585 168 M HN 0.824 nan 8.290 nan 0.000 0.490 169 N N 0.638 119.313 118.700 -0.043 0.000 2.716 169 N HA -0.184 4.556 4.740 0.000 0.000 0.250 169 N C -1.553 173.924 175.510 -0.056 0.000 1.033 169 N CA -0.313 52.709 53.050 -0.046 0.000 0.727 169 N CB -0.566 37.902 38.487 -0.031 0.000 0.950 169 N HN 0.242 nan 8.380 nan 0.000 0.541 170 L N 1.010 122.188 121.223 -0.074 0.000 2.395 170 L HA 0.253 4.593 4.340 0.000 0.000 0.269 170 L C 0.895 177.708 176.870 -0.095 0.000 1.133 170 L CA 0.328 55.120 54.840 -0.080 0.000 0.812 170 L CB 1.016 43.021 42.059 -0.090 0.000 1.125 170 L HN 0.138 nan 8.230 nan 0.000 0.452 171 E N 1.277 121.429 120.200 -0.079 0.000 2.283 171 E HA 0.254 4.604 4.350 0.000 0.000 0.278 171 E C -1.181 175.362 176.600 -0.094 0.000 1.027 171 E CA -0.663 55.691 56.400 -0.077 0.000 0.843 171 E CB 1.178 30.847 29.700 -0.051 0.000 1.062 171 E HN 0.359 nan 8.360 nan 0.000 0.401 172 V N 6.500 126.350 119.914 -0.106 0.000 2.352 172 V HA -0.019 4.101 4.120 0.000 0.000 0.253 172 V C 1.375 177.435 176.094 -0.056 0.000 1.083 172 V CA -0.188 62.047 62.300 -0.109 0.000 0.993 172 V CB 0.532 32.278 31.823 -0.128 0.000 1.111 172 V HN 0.666 nan 8.190 nan 0.000 0.490 173 V N 2.659 122.542 119.914 -0.051 0.000 2.287 173 V HA -0.103 4.017 4.120 0.000 0.000 0.248 173 V C 0.891 176.977 176.094 -0.014 0.000 1.053 173 V CA 2.026 64.307 62.300 -0.031 0.000 1.027 173 V CB -0.321 31.481 31.823 -0.036 0.000 0.646 173 V HN 0.959 nan 8.190 nan 0.000 0.447 174 D N -2.941 117.452 120.400 -0.012 0.000 2.759 174 D HA 0.513 5.153 4.640 0.000 0.000 0.321 174 D C -1.648 174.663 176.300 0.018 0.000 1.267 174 D CA -0.004 54.000 54.000 0.007 0.000 0.933 174 D CB 2.433 43.238 40.800 0.008 0.000 1.431 174 D HN -0.067 nan 8.370 nan 0.000 0.504 175 V N 1.494 121.428 119.914 0.032 0.000 2.739 175 V HA 0.400 4.520 4.120 0.000 0.000 0.293 175 V C -1.341 174.780 176.094 0.044 0.000 1.199 175 V CA -0.492 61.838 62.300 0.050 0.000 0.931 175 V CB 1.183 33.054 31.823 0.081 0.000 1.052 175 V HN 0.554 nan 8.190 nan 0.000 0.441 176 I N 10.132 130.727 120.570 0.042 0.000 2.317 176 I HA 0.339 4.509 4.170 0.000 0.000 0.286 176 I C -1.023 175.116 176.117 0.037 0.000 1.119 176 I CA -1.738 59.583 61.300 0.035 0.000 1.228 176 I CB 1.531 39.549 38.000 0.029 0.000 1.476 176 I HN 0.512 nan 8.210 nan 0.000 0.514 177 P HA -0.265 nan 4.420 nan 0.000 0.217 177 P C 1.387 178.701 177.300 0.024 0.000 1.151 177 P CA 1.469 64.588 63.100 0.032 0.000 0.849 177 P CB 0.433 32.149 31.700 0.027 0.000 0.787 178 E N 1.175 121.387 120.200 0.020 0.000 2.055 178 E HA -0.249 4.101 4.350 0.000 0.000 0.209 178 E C 1.694 178.303 176.600 0.014 0.000 1.036 178 E CA 2.095 58.504 56.400 0.015 0.000 0.849 178 E CB -0.967 28.742 29.700 0.015 0.000 0.767 178 E HN 0.111 nan 8.360 nan 0.000 0.461 179 E N -0.637 119.574 120.200 0.019 0.000 2.465 179 E HA 0.170 4.520 4.350 0.000 0.000 0.195 179 E C -0.479 176.137 176.600 0.027 0.000 1.028 179 E CA 0.221 56.633 56.400 0.019 0.000 0.899 179 E CB 0.070 29.782 29.700 0.020 0.000 1.032 179 E HN 0.333 nan 8.360 nan 0.000 0.468 180 N N -0.069 118.650 118.700 0.032 0.000 2.782 180 N HA -0.191 4.549 4.740 0.000 0.000 0.251 180 N C -0.886 174.666 175.510 0.069 0.000 1.101 180 N CA 0.393 53.472 53.050 0.047 0.000 0.764 180 N CB -0.911 37.597 38.487 0.034 0.000 1.122 180 N HN 0.146 nan 8.380 nan 0.000 0.561 181 L N 0.645 121.903 121.223 0.057 0.000 2.439 181 L HA 0.567 4.907 4.340 0.000 0.000 0.261 181 L C 0.325 177.233 176.870 0.063 0.000 1.153 181 L CA -0.116 54.758 54.840 0.057 0.000 0.808 181 L CB 0.750 42.832 42.059 0.039 0.000 1.126 181 L HN 0.193 nan 8.230 nan 0.000 0.460 182 L N 2.282 123.536 121.223 0.052 0.000 2.455 182 L HA 0.606 4.946 4.340 0.000 0.000 0.264 182 L C -1.658 175.214 176.870 0.004 0.000 0.968 182 L CA -0.432 54.432 54.840 0.042 0.000 0.827 182 L CB 1.835 43.930 42.059 0.060 0.000 1.317 182 L HN 0.300 nan 8.230 nan 0.000 0.407 183 L N 5.452 126.667 121.223 -0.013 0.000 2.349 183 L HA 0.783 5.123 4.340 0.000 0.000 0.278 183 L C -0.539 176.297 176.870 -0.057 0.000 0.996 183 L CA -0.427 54.395 54.840 -0.030 0.000 0.825 183 L CB 1.920 43.967 42.059 -0.020 0.000 1.243 183 L HN 0.503 nan 8.230 nan 0.000 0.412 184 V N 0.164 120.038 119.914 -0.066 0.000 2.960 184 V HA 0.592 4.712 4.120 0.000 0.000 0.315 184 V C 0.338 176.391 176.094 -0.069 0.000 1.087 184 V CA -1.116 61.135 62.300 -0.082 0.000 0.982 184 V CB 1.896 33.659 31.823 -0.101 0.000 1.039 184 V HN 0.522 nan 8.190 nan 0.000 0.437 185 K N 2.796 123.155 120.400 -0.068 0.000 2.086 185 K HA 0.189 4.509 4.320 0.000 0.000 0.215 185 K C 0.995 177.561 176.600 -0.058 0.000 1.207 185 K CA 1.125 57.376 56.287 -0.060 0.000 1.206 185 K CB -0.770 31.697 32.500 -0.055 0.000 1.253 185 K HN 1.383 nan 8.250 nan 0.000 0.234 186 G N 1.322 110.087 108.800 -0.058 0.000 3.586 186 G HA2 -0.108 3.852 3.960 0.000 0.000 0.641 186 G HA3 -0.108 3.852 3.960 0.000 0.000 0.641 186 G C -0.146 174.724 174.900 -0.050 0.000 1.570 186 G CA 0.075 45.143 45.100 -0.054 0.000 1.232 186 G HN 1.087 nan 8.290 nan 0.000 0.556 187 A N -1.548 121.244 122.820 -0.046 0.000 2.279 187 A HA 0.325 4.645 4.320 0.000 0.000 0.262 187 A C 0.250 177.806 177.584 -0.048 0.000 1.368 187 A CA 0.918 52.929 52.037 -0.043 0.000 0.710 187 A CB -1.550 17.427 19.000 -0.038 0.000 1.160 187 A HN 2.534 nan 8.150 nan 0.000 0.321 188 V N 4.454 124.338 119.914 -0.050 0.000 2.577 188 V HA 0.810 4.930 4.120 0.000 0.000 0.303 188 V C -1.976 174.086 176.094 -0.054 0.000 1.042 188 V CA -1.284 60.983 62.300 -0.054 0.000 0.872 188 V CB 2.096 33.884 31.823 -0.058 0.000 0.998 188 V HN 0.869 nan 8.190 nan 0.000 0.423 189 P HA 0.214 nan 4.420 nan 0.000 0.272 189 P C 0.315 177.578 177.300 -0.063 0.000 1.225 189 P CA 1.576 64.639 63.100 -0.061 0.000 0.800 189 P CB 0.214 31.877 31.700 -0.062 0.000 0.894 190 G N 0.339 109.097 108.800 -0.069 0.000 2.819 190 G HA2 -0.098 3.862 3.960 0.000 0.000 0.682 190 G HA3 -0.098 3.862 3.960 0.000 0.000 0.682 190 G C -2.872 171.994 174.900 -0.056 0.000 1.481 190 G CA -0.431 44.630 45.100 -0.065 0.000 0.904 190 G HN 0.695 nan 8.290 nan 0.000 0.563 191 P HA 0.238 nan 4.420 nan 0.000 0.279 191 P C 0.020 177.298 177.300 -0.035 0.000 1.276 191 P CA -0.721 62.355 63.100 -0.041 0.000 0.801 191 P CB 0.795 32.472 31.700 -0.038 0.000 1.127 192 N N -0.999 117.685 118.700 -0.027 0.000 2.479 192 N HA 0.276 5.016 4.740 0.000 0.000 0.257 192 N C 1.043 176.543 175.510 -0.016 0.000 1.232 192 N CA 0.600 53.638 53.050 -0.021 0.000 0.920 192 N CB -0.169 38.309 38.487 -0.015 0.000 1.105 192 N HN 0.775 nan 8.380 nan 0.000 0.444 193 G N 0.384 109.177 108.800 -0.012 0.000 2.143 193 G HA2 -0.204 3.756 3.960 0.000 0.000 0.248 193 G HA3 -0.204 3.756 3.960 0.000 0.000 0.248 193 G C 0.280 175.170 174.900 -0.016 0.000 0.991 193 G CA -0.021 45.077 45.100 -0.003 0.000 0.689 193 G HN 0.833 nan 8.290 nan 0.000 0.522 194 G N -0.804 107.975 108.800 -0.034 0.000 2.389 194 G HA2 0.729 4.689 3.960 0.000 0.000 0.328 194 G HA3 0.729 4.689 3.960 0.000 0.000 0.328 194 G C -0.045 174.807 174.900 -0.081 0.000 1.133 194 G CA -0.327 44.743 45.100 -0.049 0.000 0.891 194 G HN 1.110 nan 8.290 nan 0.000 0.485 195 L N 2.063 123.228 121.223 -0.096 0.000 2.426 195 L HA 0.650 4.990 4.340 0.000 0.000 0.271 195 L C 0.174 176.959 176.870 -0.142 0.000 1.169 195 L CA -0.173 54.572 54.840 -0.158 0.000 0.836 195 L CB 1.285 43.258 42.059 -0.142 0.000 1.112 195 L HN 0.683 nan 8.230 nan 0.000 0.465 196 V N 3.875 123.680 119.914 -0.183 0.000 3.012 196 V HA 0.600 4.720 4.120 0.000 0.000 0.307 196 V C -0.740 175.276 176.094 -0.130 0.000 1.166 196 V CA -0.743 61.480 62.300 -0.128 0.000 0.974 196 V CB 1.493 33.253 31.823 -0.104 0.000 1.040 196 V HN 1.058 nan 8.190 nan 0.000 0.428 197 I N 2.192 122.717 120.570 -0.075 0.000 2.474 197 I HA 0.868 5.038 4.170 0.000 0.000 0.294 197 I C -1.280 174.831 176.117 -0.010 0.000 1.005 197 I CA -0.908 60.370 61.300 -0.036 0.000 1.113 197 I CB 2.238 40.231 38.000 -0.011 0.000 1.289 197 I HN 0.488 nan 8.210 nan 0.000 0.436 198 V N 7.408 127.344 119.914 0.037 0.000 2.293 198 V HA 0.472 4.592 4.120 0.000 0.000 0.275 198 V C 0.396 176.576 176.094 0.142 0.000 1.021 198 V CA -0.485 61.839 62.300 0.040 0.000 0.815 198 V CB 0.672 32.504 31.823 0.016 0.000 1.025 198 V HN 0.828 nan 8.190 nan 0.000 0.448 199 R N 2.300 122.844 120.500 0.073 0.000 2.524 199 R HA 0.531 4.871 4.340 0.000 0.000 0.236 199 R C 0.111 176.472 176.300 0.103 0.000 1.240 199 R CA -0.780 55.374 56.100 0.090 0.000 1.111 199 R CB 1.017 31.331 30.300 0.024 0.000 1.436 199 R HN 0.722 nan 8.270 nan 0.000 0.573 200 E N 1.254 121.506 120.200 0.086 0.000 2.151 200 E HA 0.070 4.420 4.350 0.000 0.000 0.275 200 E C -0.666 175.938 176.600 0.007 0.000 0.936 200 E CA -0.399 56.047 56.400 0.078 0.000 0.777 200 E CB 1.686 31.471 29.700 0.142 0.000 1.108 200 E HN 0.458 nan 8.360 nan 0.000 0.401 201 T N 3.005 117.547 114.554 -0.021 0.000 2.785 201 T HA -0.029 4.321 4.350 0.000 0.000 0.341 201 T C -0.384 174.310 174.700 -0.010 0.000 1.093 201 T CA 0.268 62.355 62.100 -0.023 0.000 1.103 201 T CB 0.268 69.115 68.868 -0.034 0.000 1.011 201 T HN 0.380 nan 8.240 nan 0.000 0.549 202 K N 2.176 122.570 120.400 -0.009 0.000 2.244 202 K HA 0.544 4.864 4.320 0.000 0.000 0.260 202 K C 0.234 176.831 176.600 -0.005 0.000 0.951 202 K CA -0.707 55.577 56.287 -0.004 0.000 0.826 202 K CB 1.649 34.148 32.500 -0.001 0.000 1.108 202 K HN 0.614 nan 8.250 nan 0.000 0.433 203 K N -0.133 120.266 120.400 -0.002 0.000 1.539 203 K HA 0.274 4.594 4.320 0.000 0.000 0.108 203 K C -0.783 175.817 176.600 -0.000 0.000 2.195 203 K CA 0.560 56.846 56.287 -0.003 0.000 0.971 203 K CB -0.162 32.335 32.500 -0.006 0.000 2.360 203 K HN 0.484 nan 8.250 nan 0.000 0.344 204 A N 0.000 122.821 122.820 0.001 0.000 2.254 204 A HA 0.000 4.320 4.320 0.000 0.000 0.244 204 A CA 0.000 52.039 52.037 0.003 0.000 0.836 204 A CB 0.000 19.002 19.000 0.003 0.000 0.831 204 A HN 0.000 nan 8.150 nan 0.000 0.486