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 1s8n_1_A DATA FIRST_RESID 11 DATA SEQUENCE AVPRRVLIAE DEALIRMDLA EMLREEGYEI VGEAGDGQEA VELAELHKPD DATA SEQUENCE LVIMDVKMPR RDGIDAASEI ASKRIAPIVV LTAFSQRDLV ERARDAGAMA DATA SEQUENCE YLVKPFSISD LIPAIELAVS RFREITALEG EVATLSERLE TRKLVERAKG DATA SEQUENCE LLQTKHGMTE PDAFKWIQRA AMDRRTTMKR VAEVVLETLG 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 11 A HA 0.000 nan 4.320 nan 0.000 0.244 11 A C 0.000 177.605 177.584 0.035 0.000 1.274 11 A CA 0.000 52.053 52.037 0.027 0.000 0.836 11 A CB 0.000 19.005 19.000 0.009 0.000 0.831 12 V N -0.072 119.852 119.914 0.017 0.000 2.963 12 V HA 0.539 4.659 4.120 0.001 0.000 0.306 12 V C -2.423 173.675 176.094 0.008 0.000 1.077 12 V CA -1.019 61.292 62.300 0.019 0.000 1.124 12 V CB -0.650 31.169 31.823 -0.008 0.000 0.987 12 V HN 0.569 nan 8.190 nan 0.000 0.487 13 P HA 0.297 nan 4.420 nan 0.000 0.265 13 P C 0.066 177.379 177.300 0.022 0.000 1.193 13 P CA -0.046 63.094 63.100 0.067 0.000 0.765 13 P CB 0.687 32.466 31.700 0.132 0.000 0.823 14 R N 1.887 122.401 120.500 0.022 0.000 2.350 14 R HA 0.195 4.536 4.340 0.001 0.000 0.199 14 R C 0.187 176.568 176.300 0.135 0.000 0.876 14 R CA 0.009 56.098 56.100 -0.018 0.000 1.062 14 R CB 0.544 30.805 30.300 -0.067 0.000 1.263 14 R HN 0.297 nan 8.270 nan 0.000 0.641 15 R N 1.521 122.078 120.500 0.095 0.000 2.207 15 R HA 0.251 4.591 4.340 0.001 0.000 0.334 15 R C -0.882 175.462 176.300 0.075 0.000 1.013 15 R CA -0.401 55.743 56.100 0.073 0.000 0.858 15 R CB 1.948 32.264 30.300 0.027 0.000 1.094 15 R HN 0.039 nan 8.270 nan 0.000 0.457 16 V N 1.839 121.795 119.914 0.070 0.000 2.540 16 V HA 0.546 4.666 4.120 0.001 0.000 0.302 16 V C -0.880 175.219 176.094 0.009 0.000 1.035 16 V CA -1.204 61.108 62.300 0.020 0.000 0.873 16 V CB 1.706 33.507 31.823 -0.037 0.000 0.992 16 V HN 0.551 nan 8.190 nan 0.000 0.428 17 L N 7.188 128.410 121.223 -0.000 0.000 2.282 17 L HA 0.724 5.065 4.340 0.001 0.000 0.288 17 L C -0.236 176.627 176.870 -0.012 0.000 1.033 17 L CA -0.237 54.610 54.840 0.013 0.000 0.807 17 L CB 1.053 43.126 42.059 0.023 0.000 1.209 17 L HN 0.857 nan 8.230 nan 0.000 0.423 18 I N 2.500 123.068 120.570 -0.003 0.000 2.607 18 I HA 0.943 5.113 4.170 0.001 0.000 0.305 18 I C -0.560 175.559 176.117 0.003 0.000 0.995 18 I CA -0.801 60.494 61.300 -0.009 0.000 1.148 18 I CB 2.015 40.013 38.000 -0.004 0.000 1.323 18 I HN 0.753 nan 8.210 nan 0.000 0.461 19 A N 3.954 126.775 122.820 0.002 0.000 2.446 19 A HA 0.746 5.066 4.320 0.001 0.000 0.282 19 A C -0.952 176.640 177.584 0.014 0.000 1.102 19 A CA -0.272 51.769 52.037 0.007 0.000 0.737 19 A CB 1.074 20.074 19.000 -0.001 0.000 1.212 19 A HN 0.796 nan 8.150 nan 0.000 0.434 20 E N 1.559 121.771 120.200 0.021 0.000 2.397 20 E HA 0.326 4.677 4.350 0.001 0.000 0.293 20 E C -0.545 176.069 176.600 0.024 0.000 0.930 20 E CA -0.201 56.217 56.400 0.030 0.000 0.793 20 E CB 1.651 31.381 29.700 0.049 0.000 1.259 20 E HN 0.437 nan 8.360 nan 0.000 0.406 21 D N 2.441 122.854 120.400 0.021 0.000 2.305 21 D HA 0.007 4.647 4.640 0.001 0.000 0.206 21 D C -0.287 176.022 176.300 0.015 0.000 0.974 21 D CA 0.408 54.417 54.000 0.015 0.000 0.871 21 D CB 0.507 41.314 40.800 0.011 0.000 0.947 21 D HN 0.277 nan 8.370 nan 0.000 0.516 22 E N 0.438 120.649 120.200 0.019 0.000 2.180 22 E HA 0.216 4.567 4.350 0.001 0.000 0.283 22 E C 0.665 177.273 176.600 0.013 0.000 1.061 22 E CA -0.133 56.276 56.400 0.014 0.000 0.861 22 E CB 1.488 31.198 29.700 0.016 0.000 1.056 22 E HN 0.257 nan 8.360 nan 0.000 0.407 23 A N 4.032 126.856 122.820 0.007 0.000 1.933 23 A HA -0.189 4.131 4.320 0.001 0.000 0.218 23 A C 1.893 179.477 177.584 0.001 0.000 1.175 23 A CA 0.981 53.022 52.037 0.006 0.000 0.628 23 A CB -0.186 18.816 19.000 0.003 0.000 0.814 23 A HN 0.512 nan 8.150 nan 0.000 0.444 24 L N -0.089 121.130 121.223 -0.007 0.000 2.072 24 L HA -0.018 4.322 4.340 0.001 0.000 0.205 24 L C 2.195 179.048 176.870 -0.029 0.000 1.079 24 L CA 1.555 56.383 54.840 -0.020 0.000 0.752 24 L CB -0.452 41.590 42.059 -0.028 0.000 0.906 24 L HN 0.425 nan 8.230 nan 0.000 0.436 25 I N -0.770 119.786 120.570 -0.022 0.000 2.226 25 I HA -0.309 3.861 4.170 0.001 0.000 0.245 25 I C 2.709 178.846 176.117 0.033 0.000 1.100 25 I CA 1.331 62.620 61.300 -0.018 0.000 1.374 25 I CB -0.377 37.641 38.000 0.029 0.000 1.057 25 I HN 0.286 nan 8.210 nan 0.000 0.413 26 R N 0.966 121.488 120.500 0.037 0.000 2.083 26 R HA -0.197 4.143 4.340 0.001 0.000 0.237 26 R C 2.368 178.687 176.300 0.032 0.000 1.137 26 R CA 1.807 57.932 56.100 0.042 0.000 0.951 26 R CB -0.155 30.162 30.300 0.029 0.000 0.851 26 R HN 0.253 nan 8.270 nan 0.000 0.434 27 M N 0.211 119.820 119.600 0.015 0.000 2.132 27 M HA -0.149 4.331 4.480 0.001 0.000 0.263 27 M C 1.520 177.825 176.300 0.008 0.000 1.065 27 M CA 1.488 56.794 55.300 0.010 0.000 1.122 27 M CB -0.125 32.476 32.600 0.001 0.000 1.365 27 M HN 0.085 nan 8.290 nan 0.000 0.411 28 D N 0.484 120.878 120.400 -0.009 0.000 2.144 28 D HA -0.107 4.533 4.640 0.001 0.000 0.200 28 D C 1.877 178.191 176.300 0.022 0.000 0.978 28 D CA 1.000 54.985 54.000 -0.025 0.000 0.833 28 D CB -0.292 40.449 40.800 -0.098 0.000 0.961 28 D HN 0.195 nan 8.370 nan 0.000 0.470 29 L N 0.998 122.265 121.223 0.074 0.000 2.027 29 L HA -0.042 4.298 4.340 0.001 0.000 0.206 29 L C 2.102 179.017 176.870 0.075 0.000 1.074 29 L CA 1.809 56.744 54.840 0.159 0.000 0.745 29 L CB -0.821 41.368 42.059 0.216 0.000 0.898 29 L HN -0.031 nan 8.230 nan 0.000 0.433 30 A N -0.594 122.254 122.820 0.048 0.000 1.908 30 A HA -0.269 4.051 4.320 0.001 0.000 0.218 30 A C 2.249 179.856 177.584 0.038 0.000 1.181 30 A CA 1.842 53.898 52.037 0.032 0.000 0.627 30 A CB -0.792 18.225 19.000 0.027 0.000 0.818 30 A HN 0.599 nan 8.150 nan 0.000 0.445 31 E N -0.111 120.110 120.200 0.036 0.000 2.051 31 E HA -0.178 4.173 4.350 0.001 0.000 0.192 31 E C 1.976 178.605 176.600 0.049 0.000 0.991 31 E CA 1.783 58.204 56.400 0.036 0.000 0.799 31 E CB -0.434 29.279 29.700 0.023 0.000 0.748 31 E HN 0.591 nan 8.360 nan 0.000 0.449 32 M N -0.248 119.386 119.600 0.056 0.000 2.089 32 M HA -0.221 4.259 4.480 0.001 0.000 0.257 32 M C 2.298 178.649 176.300 0.084 0.000 1.071 32 M CA 1.671 57.015 55.300 0.073 0.000 1.096 32 M CB -0.374 32.286 32.600 0.101 0.000 1.330 32 M HN 0.208 nan 8.290 nan 0.000 0.403 33 L N -0.963 120.295 121.223 0.059 0.000 2.056 33 L HA -0.207 4.134 4.340 0.001 0.000 0.207 33 L C 2.591 179.578 176.870 0.196 0.000 1.078 33 L CA 1.292 56.174 54.840 0.069 0.000 0.749 33 L CB -0.565 41.454 42.059 -0.068 0.000 0.901 33 L HN 0.255 nan 8.230 nan 0.000 0.433 34 R N 0.043 120.615 120.500 0.120 0.000 2.096 34 R HA -0.179 4.162 4.340 0.001 0.000 0.235 34 R C 2.109 178.466 176.300 0.095 0.000 1.127 34 R CA 1.417 57.580 56.100 0.106 0.000 0.968 34 R CB -0.268 30.070 30.300 0.064 0.000 0.861 34 R HN 0.462 nan 8.270 nan 0.000 0.440 35 E N 0.128 120.380 120.200 0.088 0.000 2.204 35 E HA -0.140 4.210 4.350 0.001 0.000 0.194 35 E C 0.932 177.581 176.600 0.081 0.000 0.989 35 E CA 0.688 57.130 56.400 0.069 0.000 0.824 35 E CB 0.205 29.941 29.700 0.060 0.000 0.756 35 E HN 0.207 nan 8.360 nan 0.000 0.477 36 E N -0.675 119.606 120.200 0.136 0.000 2.465 36 E HA 0.117 4.468 4.350 0.001 0.000 0.195 36 E C 0.699 177.336 176.600 0.061 0.000 1.028 36 E CA 0.227 56.710 56.400 0.138 0.000 0.899 36 E CB 0.983 30.825 29.700 0.238 0.000 1.032 36 E HN 0.315 nan 8.360 nan 0.000 0.468 37 G N 0.823 109.651 108.800 0.047 0.000 2.131 37 G HA2 -0.288 3.672 3.960 0.001 0.000 0.223 37 G HA3 -0.288 3.672 3.960 0.001 0.000 0.223 37 G C -0.147 174.676 174.900 -0.129 0.000 0.990 37 G CA -0.214 44.851 45.100 -0.060 0.000 0.671 37 G HN 0.232 nan 8.290 nan 0.000 0.521 38 Y N 0.343 120.645 120.300 0.004 0.000 2.307 38 Y HA 0.559 5.109 4.550 0.000 0.000 0.324 38 Y C 0.879 176.777 175.900 -0.002 0.000 1.238 38 Y CA -0.327 57.773 58.100 -0.001 0.000 1.280 38 Y CB 0.909 39.369 38.460 0.000 0.000 1.248 38 Y HN 0.192 nan 8.280 nan 0.000 0.508 39 E N 2.936 123.228 120.200 0.153 0.000 2.151 39 E HA 0.288 4.638 4.350 0.001 0.000 0.275 39 E C -1.201 175.446 176.600 0.079 0.000 0.936 39 E CA -0.753 55.696 56.400 0.082 0.000 0.777 39 E CB 0.663 30.385 29.700 0.036 0.000 1.108 39 E HN 0.446 nan 8.360 nan 0.000 0.401 40 I N 6.535 127.137 120.570 0.053 0.000 2.363 40 I HA -0.016 4.155 4.170 0.001 0.000 0.292 40 I C 1.242 177.366 176.117 0.010 0.000 1.075 40 I CA 0.085 61.404 61.300 0.032 0.000 1.333 40 I CB 0.511 38.527 38.000 0.027 0.000 1.415 40 I HN 0.477 nan 8.210 nan 0.000 0.502 41 V N 3.248 123.165 119.914 0.006 0.000 3.621 41 V HA 0.618 4.738 4.120 0.001 0.000 0.285 41 V C 0.667 176.768 176.094 0.012 0.000 1.346 41 V CA 0.339 62.615 62.300 -0.039 0.000 1.104 41 V CB 0.139 31.914 31.823 -0.080 0.000 0.913 41 V HN 0.810 nan 8.190 nan 0.000 0.432 42 G N -0.354 108.482 108.800 0.060 0.000 2.667 42 G HA2 0.592 4.552 3.960 0.001 0.000 0.294 42 G HA3 0.592 4.552 3.960 0.001 0.000 0.294 42 G C -1.745 173.189 174.900 0.056 0.000 1.467 42 G CA -0.601 44.556 45.100 0.097 0.000 0.852 42 G HN 0.176 nan 8.290 nan 0.000 0.521 43 E N 0.202 120.431 120.200 0.048 0.000 2.279 43 E HA 0.542 4.892 4.350 0.001 0.000 0.252 43 E C -0.139 176.477 176.600 0.027 0.000 0.894 43 E CA -0.674 55.745 56.400 0.031 0.000 0.785 43 E CB 2.078 31.794 29.700 0.026 0.000 1.237 43 E HN 0.732 nan 8.360 nan 0.000 0.418 44 A N 1.552 124.384 122.820 0.020 0.000 2.303 44 A HA 0.667 4.987 4.320 0.001 0.000 0.317 44 A C 0.901 178.492 177.584 0.011 0.000 1.149 44 A CA -0.231 51.814 52.037 0.012 0.000 0.822 44 A CB 0.995 19.997 19.000 0.005 0.000 1.131 44 A HN 0.709 nan 8.150 nan 0.000 0.493 45 G N 0.187 108.992 108.800 0.009 0.000 3.228 45 G HA2 0.411 4.371 3.960 0.001 0.000 0.245 45 G HA3 0.411 4.371 3.960 0.001 0.000 0.245 45 G C -0.202 174.701 174.900 0.006 0.000 1.051 45 G CA 0.607 45.712 45.100 0.009 0.000 0.809 45 G HN 0.932 nan 8.290 nan 0.000 0.531 46 D N -2.911 117.491 120.400 0.003 0.000 2.570 46 D HA 0.464 5.105 4.640 0.001 0.000 0.244 46 D C 1.262 177.561 176.300 -0.003 0.000 1.178 46 D CA -0.185 53.816 54.000 0.000 0.000 0.881 46 D CB 0.921 41.720 40.800 -0.001 0.000 1.453 46 D HN -0.108 nan 8.370 nan 0.000 0.447 47 G N -0.465 108.333 108.800 -0.004 0.000 2.443 47 G HA2 -0.264 3.696 3.960 0.001 0.000 0.219 47 G HA3 -0.264 3.696 3.960 0.001 0.000 0.219 47 G C 1.252 176.146 174.900 -0.009 0.000 1.131 47 G CA 0.987 46.084 45.100 -0.006 0.000 0.775 47 G HN 0.491 nan 8.290 nan 0.000 0.547 48 Q N 0.623 120.417 119.800 -0.009 0.000 2.049 48 Q HA 0.013 4.353 4.340 0.001 0.000 0.198 48 Q C 2.273 178.263 176.000 -0.017 0.000 0.971 48 Q CA 1.779 57.575 55.803 -0.012 0.000 0.833 48 Q CB -0.453 28.279 28.738 -0.010 0.000 0.896 48 Q HN 0.580 nan 8.270 nan 0.000 0.434 49 E N -0.804 119.386 120.200 -0.016 0.000 2.118 49 E HA -0.218 4.132 4.350 0.001 0.000 0.195 49 E C 1.695 178.279 176.600 -0.026 0.000 0.992 49 E CA 0.964 57.351 56.400 -0.021 0.000 0.804 49 E CB -0.177 29.515 29.700 -0.013 0.000 0.741 49 E HN 0.480 nan 8.360 nan 0.000 0.458 50 A N 0.334 123.144 122.820 -0.018 0.000 1.877 50 A HA -0.164 4.156 4.320 0.001 0.000 0.216 50 A C 2.397 179.966 177.584 -0.025 0.000 1.186 50 A CA 1.539 53.566 52.037 -0.017 0.000 0.620 50 A CB -0.716 18.277 19.000 -0.012 0.000 0.822 50 A HN 0.202 nan 8.150 nan 0.000 0.443 51 V N -0.050 119.850 119.914 -0.023 0.000 2.343 51 V HA -0.285 3.835 4.120 0.001 0.000 0.247 51 V C 2.425 178.497 176.094 -0.036 0.000 1.051 51 V CA 2.364 64.650 62.300 -0.023 0.000 1.036 51 V CB -0.912 30.901 31.823 -0.017 0.000 0.654 51 V HN 0.636 nan 8.190 nan 0.000 0.451 52 E N -0.101 120.073 120.200 -0.044 0.000 2.077 52 E HA -0.180 4.170 4.350 0.001 0.000 0.193 52 E C 2.242 178.776 176.600 -0.109 0.000 0.989 52 E CA 1.281 57.643 56.400 -0.064 0.000 0.800 52 E CB -0.165 29.500 29.700 -0.059 0.000 0.746 52 E HN 0.498 nan 8.360 nan 0.000 0.452 53 L N 0.162 121.312 121.223 -0.120 0.000 2.109 53 L HA -0.110 4.230 4.340 0.001 0.000 0.207 53 L C 2.528 179.314 176.870 -0.141 0.000 1.086 53 L CA 0.731 55.447 54.840 -0.208 0.000 0.760 53 L CB -0.394 41.593 42.059 -0.122 0.000 0.910 53 L HN 0.160 nan 8.230 nan 0.000 0.437 54 A N 0.114 122.898 122.820 -0.061 0.000 1.902 54 A HA -0.222 4.098 4.320 0.001 0.000 0.217 54 A C 2.135 179.705 177.584 -0.024 0.000 1.181 54 A CA 1.652 53.674 52.037 -0.025 0.000 0.623 54 A CB -0.373 18.614 19.000 -0.021 0.000 0.818 54 A HN 0.448 nan 8.150 nan 0.000 0.443 55 E N -0.944 119.232 120.200 -0.040 0.000 2.106 55 E HA -0.132 4.219 4.350 0.001 0.000 0.192 55 E C 1.916 178.491 176.600 -0.041 0.000 0.984 55 E CA 1.035 57.417 56.400 -0.030 0.000 0.806 55 E CB -0.177 29.505 29.700 -0.030 0.000 0.750 55 E HN 0.509 nan 8.360 nan 0.000 0.458 56 L N 0.064 121.221 121.223 -0.111 0.000 2.044 56 L HA -0.113 4.227 4.340 0.001 0.000 0.205 56 L C 1.640 178.501 176.870 -0.016 0.000 1.075 56 L CA 2.028 56.785 54.840 -0.139 0.000 0.747 56 L CB -0.203 41.645 42.059 -0.352 0.000 0.903 56 L HN 0.116 nan 8.230 nan 0.000 0.435 57 H N -1.082 117.989 119.070 0.002 0.000 2.654 57 H HA 0.169 4.725 4.556 0.000 0.000 0.264 57 H C -0.210 175.119 175.328 0.002 0.000 0.954 57 H CA -0.402 55.647 56.048 0.002 0.000 1.199 57 H CB 0.443 30.205 29.762 0.001 0.000 1.446 57 H HN -0.024 nan 8.280 nan 0.000 0.516 58 K N 1.636 122.099 120.400 0.104 0.000 4.007 58 K HA -0.114 4.206 4.320 0.001 0.000 0.279 58 K C -2.686 173.943 176.600 0.048 0.000 0.919 58 K CA 0.118 56.439 56.287 0.057 0.000 0.800 58 K CB -1.369 31.162 32.500 0.051 0.000 1.572 58 K HN 0.485 nan 8.250 nan 0.000 0.443 59 P HA 0.083 nan 4.420 nan 0.000 0.273 59 P C 0.377 177.662 177.300 -0.024 0.000 1.250 59 P CA -0.139 62.973 63.100 0.020 0.000 0.793 59 P CB 0.638 32.350 31.700 0.020 0.000 1.011 60 D N -0.657 119.732 120.400 -0.019 0.000 2.347 60 D HA 0.114 4.754 4.640 0.001 0.000 0.213 60 D C 0.417 176.653 176.300 -0.106 0.000 0.985 60 D CA 0.997 54.969 54.000 -0.048 0.000 0.879 60 D CB 0.063 40.868 40.800 0.008 0.000 0.919 60 D HN 0.122 nan 8.370 nan 0.000 0.526 61 L N -0.064 121.108 121.223 -0.085 0.000 2.591 61 L HA 0.299 4.639 4.340 0.001 0.000 0.257 61 L C -1.852 174.962 176.870 -0.093 0.000 0.935 61 L CA -0.701 54.073 54.840 -0.110 0.000 0.873 61 L CB 2.244 44.267 42.059 -0.059 0.000 1.397 61 L HN -0.341 nan 8.230 nan 0.000 0.414 62 V N 5.466 125.316 119.914 -0.108 0.000 2.540 62 V HA 0.611 4.731 4.120 0.001 0.000 0.302 62 V C -0.346 175.695 176.094 -0.088 0.000 1.035 62 V CA -0.377 61.875 62.300 -0.080 0.000 0.873 62 V CB 1.817 33.600 31.823 -0.067 0.000 0.992 62 V HN 0.610 nan 8.190 nan 0.000 0.428 63 I N 5.575 126.096 120.570 -0.082 0.000 2.447 63 I HA 0.634 4.804 4.170 0.001 0.000 0.287 63 I C -0.482 175.602 176.117 -0.056 0.000 1.023 63 I CA -0.273 60.972 61.300 -0.091 0.000 1.083 63 I CB 1.711 39.633 38.000 -0.129 0.000 1.245 63 I HN 0.619 nan 8.210 nan 0.000 0.434 64 M N 5.659 125.232 119.600 -0.045 0.000 2.433 64 M HA 0.398 4.878 4.480 0.001 0.000 0.290 64 M C -1.529 174.766 176.300 -0.009 0.000 1.173 64 M CA -0.547 54.742 55.300 -0.020 0.000 0.905 64 M CB 2.550 35.140 32.600 -0.017 0.000 1.692 64 M HN 0.465 nan 8.290 nan 0.000 0.462 65 D N 2.189 122.594 120.400 0.008 0.000 2.372 65 D HA 0.055 4.695 4.640 0.001 0.000 0.243 65 D C 0.734 177.039 176.300 0.008 0.000 1.121 65 D CA 0.137 54.148 54.000 0.018 0.000 0.898 65 D CB 1.952 42.770 40.800 0.030 0.000 1.202 65 D HN 0.587 nan 8.370 nan 0.000 0.428 66 V N 3.720 123.638 119.914 0.007 0.000 2.490 66 V HA -0.121 4.000 4.120 0.001 0.000 0.250 66 V C 0.660 176.751 176.094 -0.005 0.000 1.061 66 V CA 1.481 63.779 62.300 -0.004 0.000 1.064 66 V CB -0.089 31.724 31.823 -0.016 0.000 0.670 66 V HN 0.389 nan 8.190 nan 0.000 0.461 67 K N 1.416 121.817 120.400 0.000 0.000 2.265 67 K HA 0.550 4.870 4.320 0.001 0.000 0.267 67 K C -0.742 175.860 176.600 0.004 0.000 0.994 67 K CA -0.233 56.054 56.287 -0.000 0.000 0.860 67 K CB 1.683 34.183 32.500 0.000 0.000 1.099 67 K HN 0.194 nan 8.250 nan 0.000 0.448 68 M N 2.703 122.304 119.600 0.001 0.000 2.501 68 M HA 0.380 4.861 4.480 0.001 0.000 0.293 68 M C -2.625 173.675 176.300 0.000 0.000 1.192 68 M CA -2.443 52.859 55.300 0.002 0.000 0.886 68 M CB 1.801 34.402 32.600 0.001 0.000 1.710 68 M HN 0.126 nan 8.290 nan 0.000 0.457 69 P HA 0.311 nan 4.420 nan 0.000 0.269 69 P C 0.128 177.427 177.300 -0.002 0.000 1.215 69 P CA 0.320 63.420 63.100 -0.000 0.000 0.780 69 P CB 0.660 32.361 31.700 0.001 0.000 0.898 70 R N -1.061 119.438 120.500 -0.003 0.000 1.234 70 R HA -0.207 4.133 4.340 0.001 0.000 0.032 70 R C 0.541 176.838 176.300 -0.004 0.000 0.957 70 R CA 1.331 57.429 56.100 -0.003 0.000 1.983 70 R CB -1.171 29.127 30.300 -0.004 0.000 0.180 70 R HN 0.517 nan 8.270 nan 0.000 0.729 71 R N 2.236 122.734 120.500 -0.005 0.000 2.502 71 R HA 0.168 4.508 4.340 0.001 0.000 0.298 71 R C -1.440 174.857 176.300 -0.005 0.000 1.018 71 R CA -0.267 55.830 56.100 -0.005 0.000 0.899 71 R CB 1.214 31.511 30.300 -0.006 0.000 1.181 71 R HN 0.210 nan 8.270 nan 0.000 0.444 72 D N 2.591 122.988 120.400 -0.006 0.000 2.368 72 D HA 0.078 4.719 4.640 0.001 0.000 0.240 72 D C 1.207 177.504 176.300 -0.006 0.000 1.169 72 D CA -0.191 53.806 54.000 -0.006 0.000 0.906 72 D CB 0.961 41.756 40.800 -0.008 0.000 1.187 72 D HN 0.522 nan 8.370 nan 0.000 0.435 73 G N 0.691 109.488 108.800 -0.005 0.000 2.422 73 G HA2 -0.244 3.716 3.960 0.001 0.000 0.218 73 G HA3 -0.244 3.716 3.960 0.001 0.000 0.218 73 G C 1.291 176.188 174.900 -0.005 0.000 1.146 73 G CA 0.441 45.539 45.100 -0.004 0.000 0.769 73 G HN 0.492 nan 8.290 nan 0.000 0.547 74 I N 1.100 121.666 120.570 -0.006 0.000 2.252 74 I HA -0.080 4.090 4.170 0.001 0.000 0.245 74 I C 2.259 178.373 176.117 -0.004 0.000 1.102 74 I CA 0.802 62.099 61.300 -0.006 0.000 1.385 74 I CB -0.350 37.643 38.000 -0.011 0.000 1.064 74 I HN 0.197 nan 8.210 nan 0.000 0.414 75 D N 0.206 120.602 120.400 -0.006 0.000 2.104 75 D HA -0.200 4.441 4.640 0.001 0.000 0.194 75 D C 2.074 178.372 176.300 -0.003 0.000 0.994 75 D CA 1.561 55.558 54.000 -0.004 0.000 0.830 75 D CB 0.305 41.102 40.800 -0.005 0.000 0.959 75 D HN 0.364 nan 8.370 nan 0.000 0.452 76 A N 1.056 123.873 122.820 -0.005 0.000 1.902 76 A HA -0.006 4.314 4.320 0.001 0.000 0.217 76 A C 2.423 180.005 177.584 -0.004 0.000 1.181 76 A CA 2.160 54.194 52.037 -0.005 0.000 0.623 76 A CB -0.763 18.233 19.000 -0.007 0.000 0.818 76 A HN 0.347 nan 8.150 nan 0.000 0.443 77 A N -0.457 122.360 122.820 -0.003 0.000 1.902 77 A HA -0.080 4.240 4.320 0.001 0.000 0.217 77 A C 2.437 180.023 177.584 0.004 0.000 1.181 77 A CA 2.100 54.136 52.037 -0.002 0.000 0.623 77 A CB -0.875 18.124 19.000 -0.001 0.000 0.818 77 A HN 0.455 nan 8.150 nan 0.000 0.443 78 S N -0.589 115.113 115.700 0.005 0.000 2.382 78 S HA -0.165 4.305 4.470 0.001 0.000 0.228 78 S C 1.947 176.553 174.600 0.009 0.000 1.027 78 S CA 1.586 59.791 58.200 0.008 0.000 0.991 78 S CB -0.242 62.961 63.200 0.004 0.000 0.823 78 S HN 0.769 nan 8.310 nan 0.000 0.469 79 E N 1.462 121.665 120.200 0.006 0.000 2.051 79 E HA -0.087 4.264 4.350 0.001 0.000 0.192 79 E C 1.814 178.420 176.600 0.011 0.000 0.991 79 E CA 1.130 57.533 56.400 0.006 0.000 0.799 79 E CB -0.363 29.338 29.700 0.001 0.000 0.748 79 E HN 0.523 nan 8.360 nan 0.000 0.449 80 I N 0.752 121.327 120.570 0.008 0.000 2.226 80 I HA -0.275 3.896 4.170 0.001 0.000 0.245 80 I C 2.476 178.612 176.117 0.032 0.000 1.100 80 I CA 1.060 62.367 61.300 0.012 0.000 1.374 80 I CB -0.453 37.546 38.000 -0.003 0.000 1.057 80 I HN 0.242 nan 8.210 nan 0.000 0.413 81 A N 0.780 123.622 122.820 0.035 0.000 1.908 81 A HA -0.254 4.066 4.320 0.001 0.000 0.218 81 A C 2.484 180.106 177.584 0.062 0.000 1.181 81 A CA 2.305 54.379 52.037 0.061 0.000 0.627 81 A CB -0.903 18.124 19.000 0.045 0.000 0.818 81 A HN 0.539 nan 8.150 nan 0.000 0.445 82 S N -0.747 114.976 115.700 0.038 0.000 2.474 82 S HA -0.064 4.406 4.470 0.001 0.000 0.235 82 S C 1.517 176.138 174.600 0.035 0.000 0.997 82 S CA 1.190 59.407 58.200 0.029 0.000 0.949 82 S CB -0.150 63.060 63.200 0.017 0.000 0.766 82 S HN 0.493 nan 8.310 nan 0.000 0.517 83 K N 0.371 120.799 120.400 0.046 0.000 2.393 83 K HA 0.235 4.555 4.320 0.001 0.000 0.193 83 K C 0.032 176.682 176.600 0.083 0.000 1.026 83 K CA -0.029 56.288 56.287 0.050 0.000 1.064 83 K CB -0.040 32.483 32.500 0.040 0.000 0.833 83 K HN 0.193 nan 8.250 nan 0.000 0.521 84 R N 0.322 120.898 120.500 0.126 0.000 3.416 84 R HA -0.154 4.186 4.340 0.001 0.000 0.263 84 R C 0.859 177.354 176.300 0.326 0.000 1.053 84 R CA 0.234 56.474 56.100 0.235 0.000 0.705 84 R CB -2.791 27.568 30.300 0.097 0.000 1.124 84 R HN 0.274 nan 8.270 nan 0.000 0.444 85 I N -1.570 119.124 120.570 0.208 0.000 2.277 85 I HA 0.047 4.217 4.170 0.001 0.000 0.243 85 I C 1.056 177.157 176.117 -0.028 0.000 1.094 85 I CA 1.304 62.668 61.300 0.107 0.000 1.393 85 I CB 0.041 38.059 38.000 0.030 0.000 1.078 85 I HN 0.428 nan 8.210 nan 0.000 0.417 86 A N -0.078 122.569 122.820 -0.287 0.000 2.597 86 A HA 0.562 4.882 4.320 0.001 0.000 0.292 86 A C -2.715 174.335 177.584 -0.891 0.000 1.057 86 A CA -0.963 50.593 52.037 -0.801 0.000 0.674 86 A CB 0.580 19.367 19.000 -0.354 0.000 1.278 86 A HN -0.185 nan 8.150 nan 0.000 0.416 87 P HA 0.489 nan 4.420 nan 0.000 0.269 87 P C -0.870 176.311 177.300 -0.199 0.000 1.215 87 P CA 0.361 63.233 63.100 -0.379 0.000 0.780 87 P CB 0.445 31.997 31.700 -0.247 0.000 0.898 88 I N 1.415 121.928 120.570 -0.095 0.000 2.499 88 I HA 0.278 4.448 4.170 0.001 0.000 0.288 88 I C -0.336 175.746 176.117 -0.058 0.000 1.048 88 I CA -1.111 60.146 61.300 -0.071 0.000 1.062 88 I CB 2.335 40.311 38.000 -0.040 0.000 1.238 88 I HN -0.033 nan 8.210 nan 0.000 0.426 89 V N 6.810 126.678 119.914 -0.077 0.000 2.398 89 V HA 0.401 4.521 4.120 0.001 0.000 0.286 89 V C -0.099 175.958 176.094 -0.062 0.000 1.026 89 V CA -0.682 61.571 62.300 -0.080 0.000 0.868 89 V CB 1.954 33.698 31.823 -0.130 0.000 0.982 89 V HN 0.402 nan 8.190 nan 0.000 0.443 90 V N 6.468 126.369 119.914 -0.021 0.000 2.357 90 V HA 0.414 4.535 4.120 0.001 0.000 0.284 90 V C -0.010 176.090 176.094 0.011 0.000 1.018 90 V CA -0.562 61.738 62.300 0.000 0.000 0.841 90 V CB 1.449 33.289 31.823 0.029 0.000 0.991 90 V HN 0.636 nan 8.190 nan 0.000 0.437 91 L N 4.409 125.623 121.223 -0.015 0.000 2.367 91 L HA 0.599 4.939 4.340 0.001 0.000 0.275 91 L C 0.392 177.287 176.870 0.042 0.000 1.129 91 L CA 0.481 55.324 54.840 0.004 0.000 0.839 91 L CB 1.067 43.142 42.059 0.025 0.000 1.133 91 L HN 0.713 nan 8.230 nan 0.000 0.453 92 T N 1.816 116.407 114.554 0.062 0.000 2.923 92 T HA 0.631 4.982 4.350 0.001 0.000 0.311 92 T C -0.577 174.153 174.700 0.050 0.000 1.183 92 T CA -0.369 61.743 62.100 0.021 0.000 1.020 92 T CB 1.524 70.352 68.868 -0.066 0.000 1.165 92 T HN 0.697 nan 8.240 nan 0.000 0.482 93 A N 2.782 125.622 122.820 0.032 0.000 2.466 93 A HA 0.433 4.753 4.320 0.001 0.000 0.238 93 A C 1.051 178.663 177.584 0.047 0.000 1.074 93 A CA -0.218 51.856 52.037 0.062 0.000 0.774 93 A CB -0.352 18.674 19.000 0.042 0.000 1.015 93 A HN 0.968 nan 8.150 nan 0.000 0.498 94 F N 2.507 122.440 119.950 -0.029 0.000 2.091 94 F HA -0.251 4.277 4.527 0.001 0.000 0.299 94 F C 2.554 178.301 175.800 -0.087 0.000 1.103 94 F CA 2.770 60.738 58.000 -0.052 0.000 1.228 94 F CB -0.387 38.608 39.000 -0.008 0.000 0.984 94 F HN 0.557 nan 8.300 nan 0.000 0.477 95 S N -0.902 114.734 115.700 -0.107 0.000 2.515 95 S HA -0.115 4.355 4.470 0.001 0.000 0.231 95 S C 1.436 175.904 174.600 -0.220 0.000 0.987 95 S CA 0.807 58.888 58.200 -0.199 0.000 0.936 95 S CB -0.476 62.702 63.200 -0.037 0.000 0.766 95 S HN 0.687 nan 8.310 nan 0.000 0.528 96 Q N 0.623 120.302 119.800 -0.202 0.000 2.219 96 Q HA 0.183 4.524 4.340 0.001 0.000 0.209 96 Q C 1.903 177.743 176.000 -0.266 0.000 0.854 96 Q CA -0.189 55.504 55.803 -0.183 0.000 0.960 96 Q CB 0.192 28.864 28.738 -0.109 0.000 1.116 96 Q HN 0.783 nan 8.270 nan 0.000 0.500 97 R N 0.560 120.803 120.500 -0.427 0.000 2.170 97 R HA -0.167 4.173 4.340 0.001 0.000 0.242 97 R C 0.506 176.555 176.300 -0.418 0.000 1.145 97 R CA 1.630 57.345 56.100 -0.641 0.000 0.984 97 R CB -0.224 29.479 30.300 -0.996 0.000 0.869 97 R HN 0.045 nan 8.270 nan 0.000 0.455 98 D N 1.224 121.451 120.400 -0.288 0.000 2.264 98 D HA -0.039 4.601 4.640 0.001 0.000 0.208 98 D C 2.046 178.275 176.300 -0.118 0.000 0.966 98 D CA 0.766 54.662 54.000 -0.172 0.000 0.864 98 D CB -0.048 40.666 40.800 -0.144 0.000 0.933 98 D HN 0.296 nan 8.370 nan 0.000 0.499 99 L N 0.096 121.244 121.223 -0.125 0.000 2.131 99 L HA -0.131 4.209 4.340 0.001 0.000 0.210 99 L C 2.333 179.170 176.870 -0.056 0.000 1.092 99 L CA 0.612 55.405 54.840 -0.079 0.000 0.759 99 L CB -0.216 41.797 42.059 -0.075 0.000 0.903 99 L HN -0.036 nan 8.230 nan 0.000 0.435 100 V N -1.061 118.812 119.914 -0.067 0.000 2.535 100 V HA -0.115 4.005 4.120 0.001 0.000 0.246 100 V C 2.414 178.528 176.094 0.035 0.000 1.045 100 V CA 1.022 63.322 62.300 0.000 0.000 1.058 100 V CB -0.335 31.519 31.823 0.051 0.000 0.689 100 V HN 0.346 nan 8.190 nan 0.000 0.461 101 E N 0.867 121.081 120.200 0.023 0.000 2.097 101 E HA -0.239 4.111 4.350 0.001 0.000 0.196 101 E C 2.120 178.727 176.600 0.010 0.000 1.000 101 E CA 1.292 57.714 56.400 0.035 0.000 0.804 101 E CB -0.265 29.443 29.700 0.013 0.000 0.740 101 E HN 0.523 nan 8.360 nan 0.000 0.454 102 R N -0.488 120.006 120.500 -0.010 0.000 2.335 102 R HA 0.176 4.516 4.340 0.001 0.000 0.223 102 R C 1.272 177.568 176.300 -0.006 0.000 0.940 102 R CA 0.474 56.567 56.100 -0.012 0.000 1.086 102 R CB 0.388 30.674 30.300 -0.024 0.000 1.073 102 R HN 0.057 nan 8.270 nan 0.000 0.504 103 A N -0.563 122.258 122.820 0.001 0.000 2.263 103 A HA 0.153 4.473 4.320 0.001 0.000 0.200 103 A C 1.528 179.118 177.584 0.010 0.000 1.428 103 A CA -0.305 51.733 52.037 0.003 0.000 1.050 103 A CB 0.309 19.309 19.000 0.001 0.000 1.226 103 A HN 0.051 nan 8.150 nan 0.000 0.501 104 R N 0.524 121.034 120.500 0.016 0.000 2.328 104 R HA -0.094 4.246 4.340 0.001 0.000 0.207 104 R C 0.339 176.642 176.300 0.006 0.000 1.056 104 R CA 0.872 56.980 56.100 0.014 0.000 1.016 104 R CB -0.203 30.108 30.300 0.018 0.000 0.872 104 R HN 0.414 nan 8.270 nan 0.000 0.471 105 D N 0.028 120.430 120.400 0.004 0.000 2.357 105 D HA -0.157 4.484 4.640 0.001 0.000 0.216 105 D C 1.209 177.509 176.300 0.000 0.000 0.973 105 D CA 1.174 55.174 54.000 0.000 0.000 0.912 105 D CB 0.207 41.007 40.800 -0.001 0.000 0.900 105 D HN 0.299 nan 8.370 nan 0.000 0.501 106 A N -1.148 121.674 122.820 0.003 0.000 2.288 106 A HA 0.615 4.935 4.320 0.001 0.000 0.216 106 A C 1.072 178.660 177.584 0.008 0.000 1.199 106 A CA 0.799 52.839 52.037 0.005 0.000 0.891 106 A CB 0.604 19.608 19.000 0.006 0.000 0.923 106 A HN 0.282 nan 8.150 nan 0.000 0.500 107 G N -1.986 106.819 108.800 0.008 0.000 2.369 107 G HA2 0.528 4.489 3.960 0.001 0.000 0.295 107 G HA3 0.528 4.489 3.960 0.001 0.000 0.295 107 G C -0.720 174.192 174.900 0.019 0.000 1.298 107 G CA -0.250 44.858 45.100 0.014 0.000 0.940 107 G HN 1.267 nan 8.290 nan 0.000 0.536 108 A N 0.342 123.185 122.820 0.037 0.000 2.252 108 A HA 0.831 5.151 4.320 0.001 0.000 0.309 108 A C 0.345 177.956 177.584 0.046 0.000 1.285 108 A CA 0.604 52.661 52.037 0.033 0.000 0.900 108 A CB -0.218 18.805 19.000 0.037 0.000 1.157 108 A HN 1.868 nan 8.150 nan 0.000 0.536 109 M N 1.252 120.865 119.600 0.021 0.000 2.683 109 M HA 0.884 5.365 4.480 0.001 0.000 0.274 109 M C -0.775 175.523 176.300 -0.003 0.000 1.272 109 M CA -0.799 54.509 55.300 0.013 0.000 0.833 109 M CB 2.147 34.758 32.600 0.018 0.000 1.708 109 M HN 0.785 nan 8.290 nan 0.000 0.463 110 A N 1.116 123.924 122.820 -0.020 0.000 2.435 110 A HA 0.823 5.143 4.320 0.001 0.000 0.304 110 A C -1.544 176.031 177.584 -0.016 0.000 1.064 110 A CA -0.677 51.322 52.037 -0.063 0.000 0.727 110 A CB 1.123 20.058 19.000 -0.109 0.000 1.284 110 A HN 0.927 nan 8.150 nan 0.000 0.415 111 Y N 0.268 120.549 120.300 -0.032 0.000 2.354 111 Y HA 0.774 5.325 4.550 0.000 0.000 0.322 111 Y C -0.801 175.071 175.900 -0.046 0.000 1.253 111 Y CA -1.929 56.148 58.100 -0.038 0.000 1.272 111 Y CB 0.889 39.336 38.460 -0.022 0.000 1.255 111 Y HN 0.580 nan 8.280 nan 0.000 0.500 112 L N 3.474 124.807 121.223 0.184 0.000 2.406 112 L HA 0.585 4.926 4.340 0.001 0.000 0.272 112 L C -1.450 175.522 176.870 0.170 0.000 0.980 112 L CA -0.921 53.963 54.840 0.072 0.000 0.831 112 L CB 1.741 43.690 42.059 -0.183 0.000 1.253 112 L HN 0.674 nan 8.230 nan 0.000 0.406 113 V N 5.272 125.339 119.914 0.254 0.000 2.555 113 V HA 0.288 4.409 4.120 0.001 0.000 0.286 113 V C 0.440 176.691 176.094 0.263 0.000 1.044 113 V CA -0.379 62.074 62.300 0.255 0.000 1.026 113 V CB 0.787 32.788 31.823 0.297 0.000 0.981 113 V HN 0.713 nan 8.190 nan 0.000 0.480 114 K N 5.982 126.538 120.400 0.261 0.000 2.098 114 K HA 0.487 4.808 4.320 0.001 0.000 0.261 114 K C -2.310 174.386 176.600 0.160 0.000 0.987 114 K CA -1.501 54.962 56.287 0.294 0.000 0.916 114 K CB 0.845 33.493 32.500 0.247 0.000 1.039 114 K HN 0.482 nan 8.250 nan 0.000 0.455 115 P HA 0.118 nan 4.420 nan 0.000 0.272 115 P C -1.024 176.337 177.300 0.101 0.000 1.223 115 P CA -0.171 62.947 63.100 0.030 0.000 0.784 115 P CB 0.284 31.956 31.700 -0.047 0.000 0.923 116 F N -1.375 118.587 119.950 0.020 0.000 2.613 116 F HA 0.741 5.268 4.527 0.001 0.000 0.314 116 F C -0.285 175.521 175.800 0.011 0.000 1.075 116 F CA -1.049 56.962 58.000 0.019 0.000 0.945 116 F CB 1.226 40.241 39.000 0.024 0.000 1.310 116 F HN 0.403 nan 8.300 nan 0.000 0.467 117 S N 1.396 117.223 115.700 0.211 0.000 2.751 117 S HA 0.490 4.960 4.470 0.001 0.000 0.310 117 S C 0.454 175.183 174.600 0.215 0.000 1.128 117 S CA -0.473 57.805 58.200 0.131 0.000 0.931 117 S CB 1.563 64.799 63.200 0.059 0.000 1.177 117 S HN 0.902 nan 8.310 nan 0.000 0.530 118 I N 2.000 122.653 120.570 0.139 0.000 2.264 118 I HA -0.152 4.018 4.170 0.001 0.000 0.248 118 I C 2.461 178.636 176.117 0.095 0.000 1.111 118 I CA 2.240 63.613 61.300 0.122 0.000 1.382 118 I CB -0.733 37.321 38.000 0.091 0.000 1.060 118 I HN 0.856 nan 8.210 nan 0.000 0.418 119 S N -0.706 115.043 115.700 0.081 0.000 2.447 119 S HA -0.142 4.328 4.470 0.001 0.000 0.233 119 S C 1.634 176.271 174.600 0.061 0.000 1.006 119 S CA 1.247 59.484 58.200 0.062 0.000 0.957 119 S CB -0.543 62.686 63.200 0.049 0.000 0.773 119 S HN 0.508 nan 8.310 nan 0.000 0.507 120 D N 1.083 121.534 120.400 0.086 0.000 2.216 120 D HA 0.112 4.752 4.640 0.001 0.000 0.208 120 D C 1.867 178.183 176.300 0.027 0.000 0.960 120 D CA 0.474 54.519 54.000 0.075 0.000 0.861 120 D CB -0.311 40.572 40.800 0.138 0.000 0.985 120 D HN 0.370 nan 8.370 nan 0.000 0.493 121 L N 1.194 122.437 121.223 0.034 0.000 2.056 121 L HA -0.085 4.255 4.340 0.001 0.000 0.207 121 L C 1.975 178.819 176.870 -0.043 0.000 1.078 121 L CA 1.169 55.970 54.840 -0.065 0.000 0.749 121 L CB -0.334 41.704 42.059 -0.035 0.000 0.901 121 L HN -0.111 nan 8.230 nan 0.000 0.433 122 I N 0.477 121.054 120.570 0.012 0.000 2.179 122 I HA -0.150 4.021 4.170 0.001 0.000 0.242 122 I C -0.088 176.041 176.117 0.019 0.000 1.088 122 I CA 1.426 62.746 61.300 0.033 0.000 1.357 122 I CB -2.621 35.416 38.000 0.062 0.000 1.051 122 I HN 0.251 nan 8.210 nan 0.000 0.409 123 P HA -0.085 nan 4.420 nan 0.000 0.218 123 P C 1.637 178.921 177.300 -0.026 0.000 1.149 123 P CA 1.698 64.798 63.100 0.000 0.000 0.817 123 P CB -0.011 31.690 31.700 0.000 0.000 0.785 124 A N -0.603 122.185 122.820 -0.053 0.000 1.930 124 A HA -0.156 4.165 4.320 0.001 0.000 0.217 124 A C 2.211 179.751 177.584 -0.073 0.000 1.175 124 A CA 1.291 53.276 52.037 -0.087 0.000 0.627 124 A CB -1.558 17.367 19.000 -0.124 0.000 0.815 124 A HN 0.114 nan 8.150 nan 0.000 0.443 125 I N -0.506 120.028 120.570 -0.060 0.000 2.226 125 I HA -0.257 3.913 4.170 0.001 0.000 0.245 125 I C 2.473 178.593 176.117 0.005 0.000 1.100 125 I CA 1.584 62.861 61.300 -0.038 0.000 1.374 125 I CB -0.443 37.543 38.000 -0.024 0.000 1.057 125 I HN 0.425 nan 8.210 nan 0.000 0.413 126 E N 0.471 120.684 120.200 0.021 0.000 2.077 126 E HA -0.264 4.087 4.350 0.001 0.000 0.193 126 E C 2.080 178.701 176.600 0.034 0.000 0.989 126 E CA 1.147 57.571 56.400 0.041 0.000 0.800 126 E CB -0.131 29.596 29.700 0.044 0.000 0.746 126 E HN 0.272 nan 8.360 nan 0.000 0.452 127 L N 0.820 122.045 121.223 0.003 0.000 2.056 127 L HA -0.089 4.251 4.340 0.001 0.000 0.207 127 L C 2.169 179.035 176.870 -0.007 0.000 1.078 127 L CA 1.986 56.820 54.840 -0.010 0.000 0.749 127 L CB -0.679 41.348 42.059 -0.053 0.000 0.901 127 L HN 0.038 nan 8.230 nan 0.000 0.433 128 A N -1.227 121.583 122.820 -0.017 0.000 1.902 128 A HA -0.135 4.185 4.320 0.001 0.000 0.217 128 A C 2.267 179.878 177.584 0.044 0.000 1.181 128 A CA 1.905 53.938 52.037 -0.006 0.000 0.623 128 A CB -1.076 17.902 19.000 -0.036 0.000 0.818 128 A HN 0.294 nan 8.150 nan 0.000 0.443 129 V N -0.367 119.579 119.914 0.053 0.000 2.343 129 V HA -0.226 3.895 4.120 0.001 0.000 0.247 129 V C 2.831 179.016 176.094 0.152 0.000 1.051 129 V CA 2.331 64.699 62.300 0.113 0.000 1.036 129 V CB -0.777 31.104 31.823 0.098 0.000 0.654 129 V HN 0.678 nan 8.190 nan 0.000 0.451 130 S N -0.378 115.385 115.700 0.105 0.000 2.359 130 S HA -0.234 4.236 4.470 0.001 0.000 0.224 130 S C 2.188 176.759 174.600 -0.049 0.000 1.035 130 S CA 1.766 60.026 58.200 0.100 0.000 1.018 130 S CB -0.235 63.032 63.200 0.112 0.000 0.876 130 S HN 0.568 nan 8.310 nan 0.000 0.448 131 R N -0.813 119.658 120.500 -0.049 0.000 2.096 131 R HA -0.033 4.307 4.340 0.001 0.000 0.235 131 R C 2.113 178.370 176.300 -0.071 0.000 1.127 131 R CA 1.618 57.646 56.100 -0.119 0.000 0.968 131 R CB -0.534 29.733 30.300 -0.054 0.000 0.861 131 R HN 0.528 nan 8.270 nan 0.000 0.440 132 F N 1.832 121.724 119.950 -0.096 0.000 2.102 132 F HA -0.155 4.373 4.527 0.002 0.000 0.298 132 F C 2.229 177.995 175.800 -0.057 0.000 1.105 132 F CA 1.471 59.435 58.000 -0.061 0.000 1.239 132 F CB 0.009 38.995 39.000 -0.023 0.000 0.991 132 F HN -0.184 nan 8.300 nan 0.000 0.474 133 R N 0.261 120.762 120.500 0.001 0.000 2.096 133 R HA -0.199 4.141 4.340 0.001 0.000 0.235 133 R C 2.246 178.477 176.300 -0.114 0.000 1.127 133 R CA 1.565 57.647 56.100 -0.030 0.000 0.968 133 R CB -0.815 29.598 30.300 0.189 0.000 0.861 133 R HN 0.509 nan 8.270 nan 0.000 0.440 134 E N 0.892 120.848 120.200 -0.407 0.000 2.077 134 E HA -0.171 4.179 4.350 0.001 0.000 0.193 134 E C 1.970 178.392 176.600 -0.298 0.000 0.989 134 E CA 0.885 56.877 56.400 -0.679 0.000 0.800 134 E CB 0.114 29.053 29.700 -1.268 0.000 0.746 134 E HN 0.120 nan 8.360 nan 0.000 0.452 135 I N 1.771 122.167 120.570 -0.291 0.000 2.179 135 I HA -0.238 3.932 4.170 0.001 0.000 0.242 135 I C 2.835 178.807 176.117 -0.242 0.000 1.088 135 I CA 1.994 63.156 61.300 -0.230 0.000 1.357 135 I CB -1.565 36.303 38.000 -0.219 0.000 1.051 135 I HN 0.390 nan 8.210 nan 0.000 0.409 136 T N -0.703 113.628 114.554 -0.371 0.000 2.904 136 T HA 0.013 4.363 4.350 0.001 0.000 0.267 136 T C 2.041 176.655 174.700 -0.143 0.000 1.059 136 T CA 0.982 62.892 62.100 -0.317 0.000 1.137 136 T CB -0.398 68.174 68.868 -0.492 0.000 0.879 136 T HN 0.266 nan 8.240 nan 0.000 0.467 137 A N 1.643 124.417 122.820 -0.076 0.000 1.902 137 A HA 0.189 4.509 4.320 0.001 0.000 0.217 137 A C 2.398 179.988 177.584 0.011 0.000 1.181 137 A CA 1.283 53.331 52.037 0.018 0.000 0.623 137 A CB -0.863 18.227 19.000 0.150 0.000 0.818 137 A HN 0.539 nan 8.150 nan 0.000 0.443 138 L N -0.631 120.588 121.223 -0.007 0.000 2.156 138 L HA -0.111 4.229 4.340 0.001 0.000 0.208 138 L C 2.494 179.349 176.870 -0.024 0.000 1.095 138 L CA 0.871 55.708 54.840 -0.006 0.000 0.770 138 L CB -0.436 41.612 42.059 -0.019 0.000 0.914 138 L HN 0.321 nan 8.230 nan 0.000 0.439 139 E N 0.240 120.410 120.200 -0.049 0.000 2.153 139 E HA -0.164 4.187 4.350 0.001 0.000 0.194 139 E C 2.130 178.713 176.600 -0.029 0.000 0.988 139 E CA 1.448 57.821 56.400 -0.044 0.000 0.811 139 E CB -0.206 29.456 29.700 -0.065 0.000 0.746 139 E HN 0.542 nan 8.360 nan 0.000 0.466 140 G N 0.427 109.210 108.800 -0.028 0.000 2.492 140 G HA2 -0.160 3.800 3.960 0.001 0.000 0.214 140 G HA3 -0.160 3.800 3.960 0.001 0.000 0.214 140 G C 1.469 176.365 174.900 -0.008 0.000 1.147 140 G CA 0.228 45.317 45.100 -0.017 0.000 0.809 140 G HN 0.230 nan 8.290 nan 0.000 0.533 141 E N -0.525 119.674 120.200 -0.003 0.000 2.216 141 E HA 0.117 4.467 4.350 0.001 0.000 0.192 141 E C 0.082 176.683 176.600 0.003 0.000 0.973 141 E CA -0.050 56.352 56.400 0.003 0.000 0.851 141 E CB 0.435 30.142 29.700 0.013 0.000 0.804 141 E HN 0.138 nan 8.360 nan 0.000 0.477 142 V N 1.604 121.519 119.914 0.002 0.000 2.394 142 V HA 0.260 4.380 4.120 0.001 0.000 0.282 142 V C 0.939 177.032 176.094 -0.001 0.000 1.031 142 V CA 0.186 62.488 62.300 0.003 0.000 0.881 142 V CB 1.258 33.083 31.823 0.004 0.000 0.982 142 V HN 0.290 nan 8.190 nan 0.000 0.451 143 A N 4.150 126.970 122.820 -0.000 0.000 1.898 143 A HA 0.033 4.353 4.320 0.001 0.000 0.216 143 A C 1.263 178.846 177.584 -0.002 0.000 1.181 143 A CA 1.693 53.729 52.037 -0.001 0.000 0.620 143 A CB -0.231 18.768 19.000 -0.000 0.000 0.819 143 A HN 0.892 nan 8.150 nan 0.000 0.442 144 T N -4.477 110.076 114.554 -0.001 0.000 2.924 144 T HA 0.497 4.848 4.350 0.001 0.000 0.291 144 T C 0.675 175.373 174.700 -0.003 0.000 1.045 144 T CA -0.226 61.873 62.100 -0.002 0.000 1.015 144 T CB 1.351 70.218 68.868 -0.001 0.000 1.103 144 T HN 0.157 nan 8.240 nan 0.000 0.496 145 L N 2.305 123.526 121.223 -0.003 0.000 2.046 145 L HA -0.022 4.318 4.340 0.001 0.000 0.208 145 L C 2.699 179.567 176.870 -0.003 0.000 1.077 145 L CA 2.764 57.601 54.840 -0.005 0.000 0.747 145 L CB -1.096 40.960 42.059 -0.004 0.000 0.896 145 L HN 0.956 nan 8.230 nan 0.000 0.432 146 S N -1.473 114.226 115.700 -0.002 0.000 2.368 146 S HA -0.197 4.273 4.470 0.001 0.000 0.224 146 S C 1.832 176.433 174.600 0.000 0.000 1.029 146 S CA 1.143 59.343 58.200 -0.001 0.000 0.988 146 S CB -0.753 62.447 63.200 -0.000 0.000 0.838 146 S HN 0.611 nan 8.310 nan 0.000 0.462 147 E N 1.127 121.328 120.200 0.001 0.000 2.077 147 E HA -0.128 4.223 4.350 0.001 0.000 0.193 147 E C 2.370 178.972 176.600 0.003 0.000 0.989 147 E CA 0.998 57.400 56.400 0.003 0.000 0.800 147 E CB -0.161 29.541 29.700 0.004 0.000 0.746 147 E HN 0.532 nan 8.360 nan 0.000 0.452 148 R N 0.668 121.168 120.500 0.000 0.000 2.075 148 R HA -0.108 4.233 4.340 0.001 0.000 0.232 148 R C 2.335 178.633 176.300 -0.003 0.000 1.126 148 R CA 0.861 56.960 56.100 -0.002 0.000 0.963 148 R CB -0.116 30.179 30.300 -0.008 0.000 0.858 148 R HN 0.142 nan 8.270 nan 0.000 0.435 149 L N 0.551 121.772 121.223 -0.004 0.000 2.042 149 L HA -0.178 4.162 4.340 0.001 0.000 0.210 149 L C 2.333 179.202 176.870 -0.001 0.000 1.076 149 L CA 1.233 56.071 54.840 -0.004 0.000 0.749 149 L CB -0.388 41.669 42.059 -0.004 0.000 0.893 149 L HN 0.201 nan 8.230 nan 0.000 0.432 150 E N -0.563 119.639 120.200 0.003 0.000 2.216 150 E HA -0.090 4.261 4.350 0.001 0.000 0.192 150 E C 2.210 178.816 176.600 0.011 0.000 0.988 150 E CA 1.122 57.525 56.400 0.006 0.000 0.834 150 E CB -0.149 29.554 29.700 0.006 0.000 0.772 150 E HN 0.436 nan 8.360 nan 0.000 0.479 151 T N 1.000 115.562 114.554 0.013 0.000 2.777 151 T HA -0.112 4.239 4.350 0.001 0.000 0.266 151 T C 1.943 176.658 174.700 0.026 0.000 1.040 151 T CA 1.075 63.188 62.100 0.022 0.000 1.141 151 T CB -0.023 68.859 68.868 0.023 0.000 0.868 151 T HN 0.126 nan 8.240 nan 0.000 0.444 152 R N 1.207 121.714 120.500 0.012 0.000 2.096 152 R HA -0.122 4.218 4.340 0.001 0.000 0.240 152 R C 2.313 178.617 176.300 0.008 0.000 1.139 152 R CA 1.599 57.701 56.100 0.003 0.000 0.952 152 R CB -0.082 30.208 30.300 -0.017 0.000 0.854 152 R HN 0.317 nan 8.270 nan 0.000 0.436 153 K N 0.095 120.499 120.400 0.007 0.000 2.097 153 K HA -0.176 4.144 4.320 0.001 0.000 0.206 153 K C 2.056 178.665 176.600 0.016 0.000 1.049 153 K CA 1.294 57.586 56.287 0.007 0.000 0.933 153 K CB -0.236 32.267 32.500 0.005 0.000 0.717 153 K HN 0.120 nan 8.250 nan 0.000 0.442 154 L N 0.897 122.133 121.223 0.023 0.000 2.027 154 L HA -0.146 4.195 4.340 0.001 0.000 0.206 154 L C 2.000 178.898 176.870 0.046 0.000 1.074 154 L CA 1.462 56.320 54.840 0.030 0.000 0.745 154 L CB -0.332 41.747 42.059 0.032 0.000 0.898 154 L HN -0.107 nan 8.230 nan 0.000 0.433 155 V N -0.032 119.920 119.914 0.063 0.000 2.332 155 V HA -0.251 3.870 4.120 0.001 0.000 0.248 155 V C 2.673 178.820 176.094 0.088 0.000 1.055 155 V CA 1.849 64.212 62.300 0.105 0.000 1.038 155 V CB -0.704 31.206 31.823 0.144 0.000 0.651 155 V HN 0.475 nan 8.190 nan 0.000 0.450 156 E N 0.118 120.347 120.200 0.047 0.000 2.077 156 E HA -0.193 4.158 4.350 0.001 0.000 0.193 156 E C 2.408 179.023 176.600 0.024 0.000 0.989 156 E CA 1.117 57.535 56.400 0.029 0.000 0.800 156 E CB -0.258 29.446 29.700 0.006 0.000 0.746 156 E HN 0.577 nan 8.360 nan 0.000 0.452 157 R N 0.524 121.035 120.500 0.019 0.000 2.081 157 R HA -0.054 4.286 4.340 0.001 0.000 0.235 157 R C 2.369 178.670 176.300 0.002 0.000 1.131 157 R CA 1.302 57.406 56.100 0.007 0.000 0.960 157 R CB -0.313 29.990 30.300 0.005 0.000 0.856 157 R HN 0.106 nan 8.270 nan 0.000 0.436 158 A N 1.417 124.249 122.820 0.021 0.000 1.898 158 A HA -0.177 4.143 4.320 0.001 0.000 0.216 158 A C 1.875 179.460 177.584 0.002 0.000 1.181 158 A CA 1.339 53.383 52.037 0.012 0.000 0.620 158 A CB -0.260 18.773 19.000 0.054 0.000 0.819 158 A HN 0.186 nan 8.150 nan 0.000 0.442 159 K N -0.682 119.749 120.400 0.050 0.000 2.044 159 K HA -0.160 4.161 4.320 0.001 0.000 0.210 159 K C 2.108 178.707 176.600 -0.001 0.000 1.049 159 K CA 1.387 57.706 56.287 0.053 0.000 0.927 159 K CB -0.578 31.979 32.500 0.096 0.000 0.713 159 K HN 0.476 nan 8.250 nan 0.000 0.443 160 G N 1.171 109.967 108.800 -0.007 0.000 2.442 160 G HA2 -0.237 3.724 3.960 0.001 0.000 0.219 160 G HA3 -0.237 3.724 3.960 0.001 0.000 0.219 160 G C 1.479 176.345 174.900 -0.057 0.000 1.141 160 G CA 0.716 45.802 45.100 -0.023 0.000 0.763 160 G HN 0.106 nan 8.290 nan 0.000 0.554 161 L N -0.234 120.941 121.223 -0.081 0.000 2.056 161 L HA 0.048 4.389 4.340 0.001 0.000 0.207 161 L C 2.889 179.626 176.870 -0.222 0.000 1.078 161 L CA 0.454 55.211 54.840 -0.137 0.000 0.749 161 L CB -0.328 41.647 42.059 -0.139 0.000 0.901 161 L HN 0.181 nan 8.230 nan 0.000 0.433 162 L N -0.839 120.250 121.223 -0.223 0.000 2.083 162 L HA -0.243 4.098 4.340 0.001 0.000 0.209 162 L C 2.684 179.462 176.870 -0.154 0.000 1.083 162 L CA 1.275 55.948 54.840 -0.279 0.000 0.752 162 L CB -0.495 41.415 42.059 -0.247 0.000 0.899 162 L HN 0.340 nan 8.230 nan 0.000 0.433 163 Q N -0.499 119.249 119.800 -0.086 0.000 2.020 163 Q HA -0.196 4.144 4.340 0.001 0.000 0.202 163 Q C 2.332 178.305 176.000 -0.045 0.000 0.982 163 Q CA 2.328 58.107 55.803 -0.041 0.000 0.838 163 Q CB -0.302 28.425 28.738 -0.018 0.000 0.899 163 Q HN 0.654 nan 8.270 nan 0.000 0.423 164 T N -0.752 113.764 114.554 -0.065 0.000 2.812 164 T HA -0.019 4.331 4.350 0.001 0.000 0.264 164 T C 1.691 176.351 174.700 -0.067 0.000 1.042 164 T CA 0.638 62.706 62.100 -0.054 0.000 1.140 164 T CB 0.041 68.879 68.868 -0.050 0.000 0.870 164 T HN -0.004 nan 8.240 nan 0.000 0.445 165 K N 0.677 120.992 120.400 -0.141 0.000 2.243 165 K HA 0.102 4.423 4.320 0.001 0.000 0.201 165 K C 1.502 178.078 176.600 -0.041 0.000 1.051 165 K CA 0.943 57.132 56.287 -0.163 0.000 0.970 165 K CB -0.129 32.168 32.500 -0.338 0.000 0.755 165 K HN 0.664 nan 8.250 nan 0.000 0.465 166 H N -1.202 117.813 119.070 -0.092 0.000 2.893 166 H HA 0.167 4.723 4.556 0.000 0.000 0.270 166 H C 0.445 175.733 175.328 -0.067 0.000 1.095 166 H CA 0.042 56.033 56.048 -0.095 0.000 1.186 166 H CB 1.053 30.719 29.762 -0.160 0.000 1.562 166 H HN 0.330 nan 8.280 nan 0.000 0.536 167 G N 1.636 110.469 108.800 0.055 0.000 2.147 167 G HA2 -0.303 3.657 3.960 0.001 0.000 0.244 167 G HA3 -0.303 3.657 3.960 0.001 0.000 0.244 167 G C 0.133 175.048 174.900 0.026 0.000 1.005 167 G CA 0.057 45.175 45.100 0.030 0.000 0.713 167 G HN 0.222 nan 8.290 nan 0.000 0.515 168 M N 1.363 120.977 119.600 0.023 0.000 2.288 168 M HA 0.409 4.889 4.480 0.001 0.000 0.334 168 M C 1.524 177.839 176.300 0.026 0.000 1.150 168 M CA 0.154 55.470 55.300 0.027 0.000 1.118 168 M CB 0.894 33.508 32.600 0.022 0.000 1.501 168 M HN 0.437 nan 8.290 nan 0.000 0.462 169 T N -2.062 112.513 114.554 0.036 0.000 2.766 169 T HA 0.082 4.432 4.350 0.001 0.000 0.295 169 T C 0.878 175.606 174.700 0.048 0.000 1.024 169 T CA -0.502 61.619 62.100 0.035 0.000 1.018 169 T CB 0.918 69.808 68.868 0.037 0.000 1.002 169 T HN 0.833 nan 8.240 nan 0.000 0.532 170 E N 0.866 121.091 120.200 0.041 0.000 2.051 170 E HA -0.084 4.267 4.350 0.001 0.000 0.192 170 E C -0.773 175.890 176.600 0.104 0.000 0.991 170 E CA 1.007 57.441 56.400 0.057 0.000 0.799 170 E CB -1.058 28.659 29.700 0.027 0.000 0.748 170 E HN 0.565 nan 8.360 nan 0.000 0.449 171 P HA -0.118 nan 4.420 nan 0.000 0.216 171 P C 0.564 177.961 177.300 0.161 0.000 1.153 171 P CA 1.395 64.580 63.100 0.142 0.000 0.848 171 P CB 0.006 31.766 31.700 0.101 0.000 0.787 172 D N -0.875 119.598 120.400 0.121 0.000 2.178 172 D HA -0.079 4.562 4.640 0.001 0.000 0.202 172 D C 1.990 178.387 176.300 0.162 0.000 0.974 172 D CA 1.307 55.382 54.000 0.126 0.000 0.841 172 D CB -0.669 40.190 40.800 0.098 0.000 0.953 172 D HN 0.046 nan 8.370 nan 0.000 0.478 173 A N 0.407 123.314 122.820 0.146 0.000 1.877 173 A HA -0.169 4.152 4.320 0.001 0.000 0.216 173 A C 2.081 179.802 177.584 0.228 0.000 1.186 173 A CA 0.931 53.058 52.037 0.149 0.000 0.620 173 A CB -0.953 18.101 19.000 0.090 0.000 0.822 173 A HN 0.243 nan 8.150 nan 0.000 0.443 174 F N 0.904 120.919 119.950 0.108 0.000 2.134 174 F HA -0.119 4.408 4.527 -0.000 0.000 0.299 174 F C 2.098 177.974 175.800 0.126 0.000 1.097 174 F CA 2.160 60.224 58.000 0.106 0.000 1.264 174 F CB -0.240 38.799 39.000 0.065 0.000 1.001 174 F HN 0.185 nan 8.300 nan 0.000 0.479 175 K N -0.210 120.172 120.400 -0.030 0.000 2.103 175 K HA -0.264 4.056 4.320 0.001 0.000 0.207 175 K C 2.013 178.554 176.600 -0.099 0.000 1.048 175 K CA 1.946 58.161 56.287 -0.120 0.000 0.930 175 K CB -1.190 31.328 32.500 0.030 0.000 0.716 175 K HN 0.497 nan 8.250 nan 0.000 0.444 176 W N 0.822 122.048 121.300 -0.124 0.000 2.333 176 W HA -0.186 4.474 4.660 -0.000 0.000 0.316 176 W C 1.616 178.054 176.519 -0.135 0.000 1.215 176 W CA 2.260 59.551 57.345 -0.089 0.000 1.278 176 W CB -0.233 29.212 29.460 -0.024 0.000 1.154 176 W HN 0.056 nan 8.180 nan 0.000 0.486 177 I N 0.113 120.810 120.570 0.211 0.000 2.163 177 I HA -0.389 3.781 4.170 0.001 0.000 0.243 177 I C 2.617 178.584 176.117 -0.250 0.000 1.085 177 I CA 1.976 63.312 61.300 0.058 0.000 1.347 177 I CB -0.878 37.173 38.000 0.086 0.000 1.044 177 I HN 0.155 nan 8.210 nan 0.000 0.408 178 Q N 0.824 120.350 119.800 -0.456 0.000 2.050 178 Q HA -0.217 4.123 4.340 0.001 0.000 0.202 178 Q C 2.404 178.229 176.000 -0.291 0.000 0.980 178 Q CA 1.658 57.213 55.803 -0.414 0.000 0.840 178 Q CB 0.049 28.454 28.738 -0.555 0.000 0.898 178 Q HN 0.385 nan 8.270 nan 0.000 0.424 179 R N -0.515 119.798 120.500 -0.311 0.000 2.090 179 R HA -0.048 4.292 4.340 0.001 0.000 0.228 179 R C 2.291 178.383 176.300 -0.347 0.000 1.110 179 R CA 0.895 56.825 56.100 -0.283 0.000 0.973 179 R CB -0.268 29.871 30.300 -0.268 0.000 0.869 179 R HN 0.265 nan 8.270 nan 0.000 0.440 180 A N 1.423 123.929 122.820 -0.522 0.000 1.877 180 A HA -0.147 4.173 4.320 0.001 0.000 0.216 180 A C 2.383 179.789 177.584 -0.297 0.000 1.186 180 A CA 1.793 53.503 52.037 -0.545 0.000 0.620 180 A CB -0.707 17.746 19.000 -0.911 0.000 0.822 180 A HN 0.389 nan 8.150 nan 0.000 0.443 181 A N -0.640 122.040 122.820 -0.233 0.000 1.902 181 A HA -0.125 4.196 4.320 0.001 0.000 0.217 181 A C 2.278 179.791 177.584 -0.119 0.000 1.181 181 A CA 1.868 53.822 52.037 -0.137 0.000 0.623 181 A CB -0.543 18.396 19.000 -0.101 0.000 0.818 181 A HN 0.553 nan 8.150 nan 0.000 0.443 182 M N -1.246 118.272 119.600 -0.136 0.000 2.132 182 M HA -0.137 4.343 4.480 0.001 0.000 0.263 182 M C 1.944 178.183 176.300 -0.102 0.000 1.065 182 M CA 2.034 57.272 55.300 -0.105 0.000 1.122 182 M CB -0.505 32.033 32.600 -0.104 0.000 1.365 182 M HN 0.487 nan 8.290 nan 0.000 0.411 183 D N 0.202 120.523 120.400 -0.131 0.000 2.144 183 D HA -0.097 4.543 4.640 0.001 0.000 0.200 183 D C 1.779 178.023 176.300 -0.094 0.000 0.978 183 D CA 1.057 54.989 54.000 -0.115 0.000 0.833 183 D CB 0.213 40.926 40.800 -0.144 0.000 0.961 183 D HN 0.183 nan 8.370 nan 0.000 0.470 184 R N -0.278 120.161 120.500 -0.102 0.000 2.313 184 R HA 0.252 4.593 4.340 0.001 0.000 0.199 184 R C 0.127 176.394 176.300 -0.055 0.000 0.958 184 R CA -0.005 56.051 56.100 -0.075 0.000 1.047 184 R CB 0.112 30.365 30.300 -0.078 0.000 0.955 184 R HN 0.033 nan 8.270 nan 0.000 0.481 185 R N 0.436 120.902 120.500 -0.057 0.000 3.264 185 R HA -0.198 4.142 4.340 0.001 0.000 0.251 185 R C -0.107 176.172 176.300 -0.035 0.000 0.971 185 R CA 0.957 57.032 56.100 -0.043 0.000 0.658 185 R CB -1.810 28.469 30.300 -0.034 0.000 1.095 185 R HN 0.247 nan 8.270 nan 0.000 0.443 186 T N -1.872 112.658 114.554 -0.039 0.000 2.550 186 T HA 0.562 4.912 4.350 0.001 0.000 0.256 186 T C -0.425 174.260 174.700 -0.026 0.000 0.866 186 T CA 0.264 62.347 62.100 -0.027 0.000 1.163 186 T CB 1.572 70.426 68.868 -0.023 0.000 1.460 186 T HN 0.301 nan 8.240 nan 0.000 0.498 187 T N -0.148 114.397 114.554 -0.015 0.000 2.932 187 T HA 0.486 4.836 4.350 0.001 0.000 0.289 187 T C 1.540 176.240 174.700 -0.000 0.000 1.039 187 T CA -0.813 61.283 62.100 -0.006 0.000 1.024 187 T CB 1.205 70.076 68.868 0.004 0.000 1.090 187 T HN 0.547 nan 8.240 nan 0.000 0.496 188 M N 0.641 120.247 119.600 0.010 0.000 2.149 188 M HA -0.089 4.391 4.480 0.001 0.000 0.261 188 M C 2.523 178.855 176.300 0.053 0.000 1.064 188 M CA 1.667 56.987 55.300 0.033 0.000 1.102 188 M CB -0.465 32.179 32.600 0.073 0.000 1.369 188 M HN 0.787 nan 8.290 nan 0.000 0.408 189 K N 0.658 121.085 120.400 0.044 0.000 2.020 189 K HA -0.212 4.109 4.320 0.001 0.000 0.212 189 K C 2.020 178.644 176.600 0.040 0.000 1.050 189 K CA 1.732 58.044 56.287 0.042 0.000 0.929 189 K CB -0.042 32.476 32.500 0.030 0.000 0.714 189 K HN 0.291 nan 8.250 nan 0.000 0.443 190 R N -0.013 120.505 120.500 0.031 0.000 2.075 190 R HA -0.068 4.272 4.340 0.001 0.000 0.232 190 R C 2.345 178.672 176.300 0.045 0.000 1.126 190 R CA 1.183 57.301 56.100 0.030 0.000 0.963 190 R CB -0.209 30.101 30.300 0.018 0.000 0.858 190 R HN 0.058 nan 8.270 nan 0.000 0.435 191 V N 0.986 120.930 119.914 0.050 0.000 2.295 191 V HA -0.261 3.860 4.120 0.001 0.000 0.246 191 V C 2.409 178.581 176.094 0.130 0.000 1.049 191 V CA 2.054 64.407 62.300 0.089 0.000 1.024 191 V CB -0.687 31.174 31.823 0.064 0.000 0.648 191 V HN 0.420 nan 8.190 nan 0.000 0.447 192 A N -0.546 122.339 122.820 0.107 0.000 1.902 192 A HA -0.273 4.048 4.320 0.001 0.000 0.217 192 A C 2.286 179.911 177.584 0.069 0.000 1.181 192 A CA 1.956 54.053 52.037 0.100 0.000 0.623 192 A CB -0.528 18.527 19.000 0.091 0.000 0.818 192 A HN 0.634 nan 8.150 nan 0.000 0.443 193 E N -0.187 120.047 120.200 0.057 0.000 2.085 193 E HA -0.155 4.196 4.350 0.001 0.000 0.194 193 E C 1.820 178.445 176.600 0.042 0.000 0.994 193 E CA 1.601 58.025 56.400 0.041 0.000 0.801 193 E CB -0.123 29.597 29.700 0.033 0.000 0.743 193 E HN 0.330 nan 8.360 nan 0.000 0.453 194 V N 0.419 120.367 119.914 0.057 0.000 2.427 194 V HA -0.206 3.914 4.120 0.001 0.000 0.248 194 V C 2.387 178.516 176.094 0.059 0.000 1.051 194 V CA 1.177 63.514 62.300 0.061 0.000 1.048 194 V CB -0.070 31.800 31.823 0.079 0.000 0.666 194 V HN 0.206 nan 8.190 nan 0.000 0.456 195 V N -0.340 119.616 119.914 0.070 0.000 2.287 195 V HA -0.254 3.866 4.120 0.001 0.000 0.248 195 V C 2.426 178.511 176.094 -0.014 0.000 1.053 195 V CA 1.669 63.979 62.300 0.016 0.000 1.027 195 V CB -0.549 31.276 31.823 0.004 0.000 0.646 195 V HN 0.380 nan 8.190 nan 0.000 0.447 196 L N -0.084 121.140 121.223 0.002 0.000 2.042 196 L HA -0.207 4.134 4.340 0.001 0.000 0.210 196 L C 2.576 179.442 176.870 -0.007 0.000 1.076 196 L CA 2.136 56.971 54.840 -0.008 0.000 0.749 196 L CB -1.260 40.801 42.059 0.004 0.000 0.893 196 L HN 0.498 nan 8.230 nan 0.000 0.432 197 E N -1.220 118.983 120.200 0.005 0.000 2.110 197 E HA -0.182 4.169 4.350 0.001 0.000 0.193 197 E C 1.966 178.566 176.600 0.001 0.000 0.988 197 E CA 1.782 58.186 56.400 0.006 0.000 0.804 197 E CB -0.003 29.706 29.700 0.016 0.000 0.745 197 E HN 0.460 nan 8.360 nan 0.000 0.458 198 T N 0.461 115.014 114.554 -0.001 0.000 2.894 198 T HA 0.063 4.414 4.350 0.001 0.000 0.258 198 T C 1.728 176.412 174.700 -0.027 0.000 1.043 198 T CA 0.625 62.723 62.100 -0.004 0.000 1.141 198 T CB 0.162 69.036 68.868 0.009 0.000 0.873 198 T HN 0.051 nan 8.240 nan 0.000 0.449 199 L N -0.065 121.125 121.223 -0.055 0.000 2.609 199 L HA 0.370 4.711 4.340 0.001 0.000 0.230 199 L C 1.578 178.407 176.870 -0.068 0.000 1.087 199 L CA -0.324 54.463 54.840 -0.089 0.000 0.874 199 L CB -0.081 41.878 42.059 -0.168 0.000 1.114 199 L HN 0.199 nan 8.230 nan 0.000 0.488 200 G N 0.000 108.772 108.800 -0.047 0.000 5.446 200 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 200 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 200 G CA 0.000 45.078 45.100 -0.036 0.000 0.502 200 G HN 0.000 nan 8.290 nan 0.000 0.925