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 2hxo_1_B DATA FIRST_RESID 14 DATA SEQUENCE PLSRERIVGA AVELLDTVGE RGLTFRALAE RLATGPGAIY WHITGKAELL DATA SEQUENCE GAATDAVVTA AVTAXXXXAA DSPQDAVRAV ALGLWDATEA HPWLATQLAT DATA SEQUENCE QLSRTPWGTV APRIFESLGR QVQAXGVPEA HWFTASSALX HYILGAAGQN DATA SEQUENCE AANSAXXXXX XXXXDRDEFL DTVSTAWEGL DPDAYPFTRA VADQVRGHDD DATA SEQUENCE REQFLAGITL VLTGITALHR 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 14 P HA 0.000 nan 4.420 nan 0.000 0.216 14 P C 0.000 177.230 177.300 -0.116 0.000 1.155 14 P CA 0.000 63.058 63.100 -0.070 0.000 0.800 14 P CB 0.000 31.663 31.700 -0.062 0.000 0.726 15 L N 1.457 122.581 121.223 -0.165 0.000 2.500 15 L HA 0.388 4.730 4.340 0.003 0.000 0.272 15 L C 1.092 177.675 176.870 -0.478 0.000 1.149 15 L CA 0.324 54.981 54.840 -0.305 0.000 0.897 15 L CB 0.262 42.119 42.059 -0.338 0.000 1.178 15 L HN 0.595 nan 8.230 nan 0.000 0.473 16 S N 2.696 118.215 115.700 -0.301 0.000 2.806 16 S HA 0.526 4.998 4.470 0.003 0.000 0.315 16 S C 0.584 175.088 174.600 -0.161 0.000 1.127 16 S CA -0.923 57.141 58.200 -0.227 0.000 0.918 16 S CB 2.159 65.287 63.200 -0.120 0.000 1.240 16 S HN 0.567 nan 8.310 nan 0.000 0.552 17 R N 0.737 121.190 120.500 -0.078 0.000 2.064 17 R HA 0.041 4.383 4.340 0.003 0.000 0.228 17 R C 1.846 178.129 176.300 -0.030 0.000 1.144 17 R CA 2.142 58.225 56.100 -0.028 0.000 0.932 17 R CB -1.268 29.033 30.300 0.002 0.000 0.833 17 R HN 0.763 nan 8.270 nan 0.000 0.429 18 E N 0.245 120.429 120.200 -0.027 0.000 2.114 18 E HA -0.211 4.141 4.350 0.003 0.000 0.199 18 E C 2.067 178.648 176.600 -0.032 0.000 1.008 18 E CA 1.555 57.943 56.400 -0.021 0.000 0.810 18 E CB -0.247 29.443 29.700 -0.017 0.000 0.739 18 E HN 0.284 nan 8.360 nan 0.000 0.456 19 R N -0.022 120.448 120.500 -0.050 0.000 2.070 19 R HA -0.117 4.224 4.340 0.003 0.000 0.232 19 R C 2.160 178.425 176.300 -0.058 0.000 1.138 19 R CA 1.370 57.435 56.100 -0.058 0.000 0.936 19 R CB -0.260 29.992 30.300 -0.079 0.000 0.839 19 R HN 0.156 nan 8.270 nan 0.000 0.429 20 I N 0.615 121.148 120.570 -0.063 0.000 2.118 20 I HA -0.266 3.906 4.170 0.003 0.000 0.241 20 I C 2.473 178.562 176.117 -0.048 0.000 1.070 20 I CA 1.400 62.669 61.300 -0.052 0.000 1.327 20 I CB -1.232 36.753 38.000 -0.026 0.000 1.034 20 I HN 0.056 nan 8.210 nan 0.000 0.405 21 V N 1.347 121.240 119.914 -0.035 0.000 2.295 21 V HA -0.206 3.916 4.120 0.003 0.000 0.246 21 V C 2.756 178.822 176.094 -0.046 0.000 1.049 21 V CA 2.081 64.360 62.300 -0.036 0.000 1.024 21 V CB -1.642 30.173 31.823 -0.013 0.000 0.648 21 V HN 0.539 nan 8.190 nan 0.000 0.447 22 G N -0.313 108.467 108.800 -0.033 0.000 2.469 22 G HA2 -0.259 3.703 3.960 0.003 0.000 0.219 22 G HA3 -0.259 3.703 3.960 0.003 0.000 0.219 22 G C 1.758 176.633 174.900 -0.041 0.000 1.150 22 G CA 1.252 46.336 45.100 -0.026 0.000 0.763 22 G HN 0.634 nan 8.290 nan 0.000 0.561 23 A N 1.155 123.942 122.820 -0.055 0.000 1.877 23 A HA 0.274 4.595 4.320 0.003 0.000 0.216 23 A C 2.845 180.372 177.584 -0.094 0.000 1.186 23 A CA 2.319 54.316 52.037 -0.067 0.000 0.620 23 A CB -0.855 18.101 19.000 -0.073 0.000 0.822 23 A HN 0.843 nan 8.150 nan 0.000 0.443 24 A N -0.598 122.153 122.820 -0.116 0.000 1.933 24 A HA 0.010 4.332 4.320 0.003 0.000 0.218 24 A C 2.234 179.665 177.584 -0.256 0.000 1.175 24 A CA 1.768 53.700 52.037 -0.175 0.000 0.628 24 A CB -0.915 17.983 19.000 -0.169 0.000 0.814 24 A HN 0.375 nan 8.150 nan 0.000 0.444 25 V N 0.072 119.864 119.914 -0.203 0.000 2.261 25 V HA -0.299 3.823 4.120 0.003 0.000 0.246 25 V C 2.421 178.459 176.094 -0.093 0.000 1.047 25 V CA 2.385 64.569 62.300 -0.194 0.000 1.015 25 V CB -0.911 30.881 31.823 -0.053 0.000 0.642 25 V HN 0.653 nan 8.190 nan 0.000 0.446 26 E N -0.065 120.112 120.200 -0.039 0.000 2.097 26 E HA -0.240 4.112 4.350 0.003 0.000 0.196 26 E C 2.216 178.794 176.600 -0.037 0.000 1.000 26 E CA 1.522 57.923 56.400 0.002 0.000 0.804 26 E CB -0.251 29.445 29.700 -0.007 0.000 0.740 26 E HN 0.501 nan 8.360 nan 0.000 0.454 27 L N 0.450 121.614 121.223 -0.098 0.000 2.056 27 L HA -0.192 4.150 4.340 0.003 0.000 0.207 27 L C 2.457 179.227 176.870 -0.166 0.000 1.078 27 L CA 0.824 55.596 54.840 -0.114 0.000 0.749 27 L CB -0.319 41.664 42.059 -0.128 0.000 0.901 27 L HN 0.166 nan 8.230 nan 0.000 0.433 28 L N -0.483 120.543 121.223 -0.328 0.000 2.131 28 L HA -0.237 4.104 4.340 0.003 0.000 0.210 28 L C 2.124 178.849 176.870 -0.242 0.000 1.092 28 L CA 1.002 55.499 54.840 -0.571 0.000 0.759 28 L CB -0.553 40.612 42.059 -1.489 0.000 0.903 28 L HN 0.296 nan 8.230 nan 0.000 0.435 29 D N -0.948 119.463 120.400 0.019 0.000 2.149 29 D HA -0.122 4.520 4.640 0.003 0.000 0.201 29 D C 2.218 178.593 176.300 0.124 0.000 0.972 29 D CA 1.899 56.053 54.000 0.256 0.000 0.835 29 D CB -0.006 40.975 40.800 0.302 0.000 0.966 29 D HN 0.431 nan 8.370 nan 0.000 0.476 30 T N -1.568 113.014 114.554 0.046 0.000 2.925 30 T HA -0.019 4.333 4.350 0.003 0.000 0.245 30 T C 1.987 176.692 174.700 0.009 0.000 1.025 30 T CA 1.046 63.160 62.100 0.025 0.000 1.149 30 T CB -0.505 68.368 68.868 0.009 0.000 0.866 30 T HN 0.049 nan 8.240 nan 0.000 0.437 31 V N -1.209 118.695 119.914 -0.017 0.000 3.660 31 V HA 0.652 4.773 4.120 0.003 0.000 0.276 31 V C 1.333 177.411 176.094 -0.026 0.000 1.317 31 V CA -0.057 62.230 62.300 -0.021 0.000 1.097 31 V CB -1.125 30.680 31.823 -0.031 0.000 0.863 31 V HN 1.006 nan 8.190 nan 0.000 0.438 32 G N 1.069 109.844 108.800 -0.041 0.000 2.741 32 G HA2 -0.296 3.666 3.960 0.003 0.000 0.222 32 G HA3 -0.296 3.666 3.960 0.003 0.000 0.222 32 G C 0.486 175.327 174.900 -0.098 0.000 1.364 32 G CA 0.509 45.585 45.100 -0.041 0.000 0.866 32 G HN 0.571 nan 8.290 nan 0.000 0.555 33 E N -0.105 120.058 120.200 -0.061 0.000 2.023 33 E HA -0.144 4.208 4.350 0.003 0.000 0.196 33 E C 2.594 179.163 176.600 -0.051 0.000 1.003 33 E CA 1.366 57.723 56.400 -0.071 0.000 0.809 33 E CB -0.141 29.552 29.700 -0.012 0.000 0.755 33 E HN 0.521 nan 8.360 nan 0.000 0.449 34 R N -0.484 120.002 120.500 -0.023 0.000 2.139 34 R HA -0.135 4.207 4.340 0.003 0.000 0.243 34 R C 2.319 178.605 176.300 -0.022 0.000 1.145 34 R CA 1.091 57.182 56.100 -0.015 0.000 0.976 34 R CB -0.421 29.877 30.300 -0.005 0.000 0.866 34 R HN 0.316 nan 8.270 nan 0.000 0.449 35 G N 0.520 109.300 108.800 -0.034 0.000 2.744 35 G HA2 -0.080 3.882 3.960 0.003 0.000 0.211 35 G HA3 -0.080 3.882 3.960 0.003 0.000 0.211 35 G C 0.345 175.214 174.900 -0.052 0.000 1.143 35 G CA -0.299 44.778 45.100 -0.037 0.000 0.788 35 G HN 0.082 nan 8.290 nan 0.000 0.534 36 L N 3.292 124.473 121.223 -0.069 0.000 2.334 36 L HA 0.469 4.811 4.340 0.003 0.000 0.286 36 L C 0.447 177.296 176.870 -0.036 0.000 1.108 36 L CA -0.277 54.514 54.840 -0.081 0.000 0.875 36 L CB 0.063 42.046 42.059 -0.126 0.000 1.246 36 L HN 0.089 nan 8.230 nan 0.000 0.439 37 T N 0.068 114.611 114.554 -0.018 0.000 2.926 37 T HA 0.317 4.669 4.350 0.003 0.000 0.289 37 T C 0.817 175.549 174.700 0.053 0.000 1.054 37 T CA -0.539 61.582 62.100 0.035 0.000 1.015 37 T CB 0.708 69.601 68.868 0.042 0.000 1.167 37 T HN 0.284 nan 8.240 nan 0.000 0.526 38 F N 1.981 121.921 119.950 -0.017 0.000 2.069 38 F HA -0.066 4.462 4.527 0.003 0.000 0.298 38 F C 2.762 178.559 175.800 -0.005 0.000 1.113 38 F CA 1.920 59.915 58.000 -0.008 0.000 1.214 38 F CB -0.193 38.805 39.000 -0.003 0.000 0.978 38 F HN 0.689 nan 8.300 nan 0.000 0.474 39 R N 0.614 121.183 120.500 0.115 0.000 2.073 39 R HA -0.079 4.263 4.340 0.003 0.000 0.234 39 R C 2.367 178.630 176.300 -0.061 0.000 1.134 39 R CA 1.365 57.481 56.100 0.027 0.000 0.952 39 R CB -1.530 28.820 30.300 0.083 0.000 0.850 39 R HN 0.300 nan 8.270 nan 0.000 0.433 40 A N 2.144 124.938 122.820 -0.044 0.000 1.865 40 A HA -0.171 4.151 4.320 0.003 0.000 0.217 40 A C 2.252 179.777 177.584 -0.100 0.000 1.191 40 A CA 1.522 53.523 52.037 -0.059 0.000 0.623 40 A CB -0.609 18.363 19.000 -0.047 0.000 0.826 40 A HN 0.319 nan 8.150 nan 0.000 0.444 41 L N -0.285 120.854 121.223 -0.139 0.000 2.017 41 L HA -0.076 4.266 4.340 0.003 0.000 0.208 41 L C 2.713 179.460 176.870 -0.205 0.000 1.073 41 L CA 2.373 57.111 54.840 -0.170 0.000 0.745 41 L CB -0.885 41.058 42.059 -0.194 0.000 0.894 41 L HN 0.361 nan 8.230 nan 0.000 0.432 42 A N -0.090 122.542 122.820 -0.313 0.000 1.883 42 A HA -0.281 4.040 4.320 0.003 0.000 0.217 42 A C 2.182 179.679 177.584 -0.145 0.000 1.186 42 A CA 1.946 53.811 52.037 -0.288 0.000 0.624 42 A CB -0.866 17.897 19.000 -0.396 0.000 0.822 42 A HN 0.751 nan 8.150 nan 0.000 0.444 43 E N -0.454 119.680 120.200 -0.110 0.000 2.031 43 E HA -0.214 4.137 4.350 0.003 0.000 0.193 43 E C 2.045 178.609 176.600 -0.059 0.000 0.994 43 E CA 1.031 57.392 56.400 -0.064 0.000 0.800 43 E CB -0.441 29.233 29.700 -0.044 0.000 0.752 43 E HN 0.506 nan 8.360 nan 0.000 0.447 44 R N 0.290 120.750 120.500 -0.067 0.000 2.193 44 R HA -0.008 4.334 4.340 0.003 0.000 0.229 44 R C 2.344 178.608 176.300 -0.059 0.000 1.110 44 R CA 0.927 56.992 56.100 -0.057 0.000 0.988 44 R CB -0.236 30.029 30.300 -0.060 0.000 0.871 44 R HN 0.350 nan 8.270 nan 0.000 0.458 45 L N -0.002 121.176 121.223 -0.074 0.000 2.509 45 L HA 0.146 4.487 4.340 0.003 0.000 0.222 45 L C 0.847 177.684 176.870 -0.055 0.000 1.123 45 L CA 0.182 54.980 54.840 -0.070 0.000 0.856 45 L CB -0.047 41.959 42.059 -0.088 0.000 0.985 45 L HN 0.132 nan 8.230 nan 0.000 0.456 46 A N 0.466 123.256 122.820 -0.051 0.000 2.687 46 A HA -0.184 4.137 4.320 0.003 0.000 0.299 46 A C 0.372 177.939 177.584 -0.028 0.000 1.497 46 A CA 1.090 53.106 52.037 -0.035 0.000 0.751 46 A CB -2.172 16.811 19.000 -0.028 0.000 1.048 46 A HN 0.356 nan 8.150 nan 0.000 0.464 47 T N -0.883 113.652 114.554 -0.033 0.000 2.906 47 T HA 0.645 4.997 4.350 0.003 0.000 0.295 47 T C 0.663 175.365 174.700 0.002 0.000 1.075 47 T CA 0.054 62.146 62.100 -0.013 0.000 1.005 47 T CB 1.835 70.695 68.868 -0.012 0.000 1.136 47 T HN 1.536 nan 8.240 nan 0.000 0.498 48 G N 2.604 111.424 108.800 0.034 0.000 2.334 48 G HA2 0.316 4.278 3.960 0.003 0.000 0.261 48 G HA3 0.316 4.278 3.960 0.003 0.000 0.261 48 G C -1.081 173.880 174.900 0.101 0.000 1.257 48 G CA -1.010 44.129 45.100 0.065 0.000 0.935 48 G HN 0.439 nan 8.290 nan 0.000 0.480 49 P HA -0.071 nan 4.420 nan 0.000 0.222 49 P C 1.516 179.038 177.300 0.369 0.000 1.147 49 P CA 1.194 64.460 63.100 0.276 0.000 0.790 49 P CB 0.315 32.253 31.700 0.396 0.000 0.780 50 G N -0.545 108.404 108.800 0.249 0.000 3.026 50 G HA2 0.227 4.189 3.960 0.003 0.000 0.208 50 G HA3 0.227 4.189 3.960 0.003 0.000 0.208 50 G C 1.089 176.180 174.900 0.319 0.000 1.169 50 G CA 0.533 45.784 45.100 0.250 0.000 0.788 50 G HN 0.410 nan 8.290 nan 0.000 0.533 51 A N -0.247 122.735 122.820 0.269 0.000 2.674 51 A HA 0.425 4.747 4.320 0.003 0.000 0.274 51 A C 1.374 179.038 177.584 0.132 0.000 1.065 51 A CA -0.255 51.905 52.037 0.205 0.000 0.978 51 A CB 0.167 19.282 19.000 0.192 0.000 1.242 51 A HN 0.224 nan 8.150 nan 0.000 0.583 52 I N -0.101 120.581 120.570 0.187 0.000 3.578 52 I HA -0.091 4.080 4.170 0.003 0.000 0.295 52 I C 1.991 178.192 176.117 0.140 0.000 1.280 52 I CA 0.670 62.072 61.300 0.170 0.000 1.347 52 I CB -0.360 37.712 38.000 0.120 0.000 1.051 52 I HN 0.665 nan 8.210 nan 0.000 0.460 53 Y N -1.121 119.211 120.300 0.054 0.000 2.497 53 Y HA -0.071 4.481 4.550 0.003 0.000 0.292 53 Y C 1.730 177.498 175.900 -0.220 0.000 1.137 53 Y CA 0.113 58.154 58.100 -0.098 0.000 1.285 53 Y CB -1.089 37.238 38.460 -0.222 0.000 0.991 53 Y HN 0.067 nan 8.280 nan 0.000 0.556 54 W N 0.317 121.265 121.300 -0.586 0.000 2.519 54 W HA -0.044 4.618 4.660 0.003 0.000 0.266 54 W C 1.508 177.663 176.519 -0.607 0.000 1.253 54 W CA 1.308 58.261 57.345 -0.653 0.000 1.274 54 W CB 0.036 28.976 29.460 -0.867 0.000 1.114 54 W HN 0.224 nan 8.180 nan 0.000 0.596 55 H N -1.754 117.390 119.070 0.123 0.000 2.893 55 H HA 0.263 4.821 4.556 0.003 0.000 0.270 55 H C 0.298 175.662 175.328 0.060 0.000 1.095 55 H CA 0.458 56.557 56.048 0.085 0.000 1.186 55 H CB 0.681 30.476 29.762 0.056 0.000 1.562 55 H HN -0.077 nan 8.280 nan 0.000 0.536 56 I N 0.061 120.711 120.570 0.133 0.000 3.264 56 I HA 0.216 4.388 4.170 0.003 0.000 0.315 56 I C 1.205 177.373 176.117 0.084 0.000 1.154 56 I CA -0.631 60.735 61.300 0.110 0.000 0.962 56 I CB 1.805 39.881 38.000 0.126 0.000 1.265 56 I HN 0.012 nan 8.210 nan 0.000 0.463 57 T N -1.162 113.433 114.554 0.069 0.000 3.349 57 T HA 0.486 4.838 4.350 0.003 0.000 0.169 57 T C 0.477 175.202 174.700 0.042 0.000 0.938 57 T CA 0.328 62.453 62.100 0.042 0.000 1.017 57 T CB 0.204 69.085 68.868 0.022 0.000 1.476 57 T HN 0.818 nan 8.240 nan 0.000 0.327 58 G N -0.286 108.535 108.800 0.035 0.000 2.714 58 G HA2 0.547 4.509 3.960 0.003 0.000 0.292 58 G HA3 0.547 4.509 3.960 0.003 0.000 0.292 58 G C 0.164 175.087 174.900 0.037 0.000 1.308 58 G CA -0.394 44.725 45.100 0.032 0.000 0.964 58 G HN 0.526 nan 8.290 nan 0.000 0.484 59 K N -0.505 119.915 120.400 0.033 0.000 2.057 59 K HA -0.001 4.321 4.320 0.003 0.000 0.206 59 K C 2.578 179.188 176.600 0.017 0.000 1.050 59 K CA 1.542 57.843 56.287 0.024 0.000 0.935 59 K CB -0.276 32.236 32.500 0.020 0.000 0.715 59 K HN 0.438 nan 8.250 nan 0.000 0.439 60 A N 1.345 124.179 122.820 0.024 0.000 1.917 60 A HA -0.212 4.110 4.320 0.003 0.000 0.219 60 A C 1.799 179.406 177.584 0.039 0.000 1.182 60 A CA 2.022 54.079 52.037 0.033 0.000 0.633 60 A CB -0.511 18.513 19.000 0.040 0.000 0.819 60 A HN 0.407 nan 8.150 nan 0.000 0.448 61 E N -0.733 119.489 120.200 0.037 0.000 2.152 61 E HA -0.065 4.287 4.350 0.003 0.000 0.192 61 E C 1.805 178.425 176.600 0.033 0.000 0.983 61 E CA 0.773 57.197 56.400 0.040 0.000 0.818 61 E CB -0.331 29.390 29.700 0.035 0.000 0.758 61 E HN 0.516 nan 8.360 nan 0.000 0.467 62 L N 0.074 121.310 121.223 0.021 0.000 2.109 62 L HA -0.027 4.315 4.340 0.003 0.000 0.207 62 L C 1.788 178.649 176.870 -0.015 0.000 1.086 62 L CA 1.381 56.222 54.840 0.002 0.000 0.760 62 L CB -0.261 41.792 42.059 -0.009 0.000 0.910 62 L HN 0.135 nan 8.230 nan 0.000 0.437 63 L N -0.752 120.464 121.223 -0.013 0.000 2.046 63 L HA -0.129 4.213 4.340 0.003 0.000 0.208 63 L C 2.484 179.384 176.870 0.051 0.000 1.077 63 L CA 1.301 56.133 54.840 -0.013 0.000 0.747 63 L CB -1.290 40.773 42.059 0.008 0.000 0.896 63 L HN 0.454 nan 8.230 nan 0.000 0.432 64 G N -0.626 108.210 108.800 0.060 0.000 2.418 64 G HA2 -0.230 3.731 3.960 0.003 0.000 0.217 64 G HA3 -0.230 3.731 3.960 0.003 0.000 0.217 64 G C 1.746 176.692 174.900 0.077 0.000 1.158 64 G CA 0.742 45.891 45.100 0.080 0.000 0.771 64 G HN 0.466 nan 8.290 nan 0.000 0.545 65 A N 0.964 123.817 122.820 0.055 0.000 1.969 65 A HA 0.355 4.676 4.320 0.003 0.000 0.218 65 A C 2.750 180.365 177.584 0.052 0.000 1.169 65 A CA 2.038 54.104 52.037 0.049 0.000 0.635 65 A CB -0.571 18.450 19.000 0.034 0.000 0.810 65 A HN 0.685 nan 8.150 nan 0.000 0.445 66 A N -1.023 121.823 122.820 0.043 0.000 1.897 66 A HA -0.031 4.291 4.320 0.003 0.000 0.215 66 A C 2.297 180.004 177.584 0.205 0.000 1.181 66 A CA 2.132 54.202 52.037 0.056 0.000 0.620 66 A CB -1.171 17.771 19.000 -0.097 0.000 0.821 66 A HN 0.395 nan 8.150 nan 0.000 0.443 67 T N -0.003 114.700 114.554 0.248 0.000 2.708 67 T HA -0.161 4.190 4.350 0.003 0.000 0.266 67 T C 1.787 176.560 174.700 0.122 0.000 1.037 67 T CA 1.454 63.703 62.100 0.250 0.000 1.146 67 T CB -0.378 68.615 68.868 0.209 0.000 0.865 67 T HN 0.605 nan 8.240 nan 0.000 0.435 68 D N 1.058 121.519 120.400 0.101 0.000 2.097 68 D HA -0.100 4.541 4.640 0.003 0.000 0.195 68 D C 2.351 178.688 176.300 0.062 0.000 0.989 68 D CA 1.343 55.387 54.000 0.074 0.000 0.827 68 D CB -0.094 40.748 40.800 0.070 0.000 0.966 68 D HN 0.365 nan 8.370 nan 0.000 0.456 69 A N 0.567 123.424 122.820 0.063 0.000 1.877 69 A HA -0.123 4.199 4.320 0.003 0.000 0.216 69 A C 2.659 180.270 177.584 0.044 0.000 1.186 69 A CA 1.574 53.640 52.037 0.048 0.000 0.620 69 A CB -0.847 18.177 19.000 0.040 0.000 0.822 69 A HN 0.232 nan 8.150 nan 0.000 0.443 70 V N -0.515 119.425 119.914 0.044 0.000 2.358 70 V HA -0.213 3.909 4.120 0.003 0.000 0.246 70 V C 2.580 178.690 176.094 0.027 0.000 1.047 70 V CA 1.917 64.226 62.300 0.014 0.000 1.035 70 V CB -0.668 31.107 31.823 -0.079 0.000 0.658 70 V HN 0.370 nan 8.190 nan 0.000 0.452 71 V N -0.171 119.758 119.914 0.024 0.000 2.295 71 V HA -0.273 3.849 4.120 0.003 0.000 0.246 71 V C 2.597 178.715 176.094 0.041 0.000 1.049 71 V CA 2.682 64.999 62.300 0.028 0.000 1.024 71 V CB -0.962 30.881 31.823 0.033 0.000 0.648 71 V HN 0.609 nan 8.190 nan 0.000 0.447 72 T N 0.430 115.011 114.554 0.043 0.000 2.684 72 T HA -0.209 4.143 4.350 0.003 0.000 0.267 72 T C 2.031 176.756 174.700 0.041 0.000 1.036 72 T CA 1.754 63.880 62.100 0.042 0.000 1.148 72 T CB -0.466 68.427 68.868 0.042 0.000 0.863 72 T HN 0.576 nan 8.240 nan 0.000 0.436 73 A N 1.325 124.170 122.820 0.043 0.000 1.902 73 A HA 0.179 4.501 4.320 0.003 0.000 0.217 73 A C 2.638 180.250 177.584 0.047 0.000 1.181 73 A CA 1.832 53.896 52.037 0.044 0.000 0.623 73 A CB -1.079 17.951 19.000 0.051 0.000 0.818 73 A HN 0.512 nan 8.150 nan 0.000 0.443 74 A N -0.668 122.183 122.820 0.051 0.000 1.898 74 A HA 0.043 4.365 4.320 0.003 0.000 0.216 74 A C 2.212 179.827 177.584 0.052 0.000 1.181 74 A CA 1.758 53.826 52.037 0.053 0.000 0.620 74 A CB -0.823 18.208 19.000 0.052 0.000 0.819 74 A HN 0.385 nan 8.150 nan 0.000 0.442 75 V N 0.342 120.286 119.914 0.050 0.000 2.379 75 V HA -0.159 3.963 4.120 0.003 0.000 0.245 75 V C 2.777 178.894 176.094 0.039 0.000 1.044 75 V CA 2.254 64.583 62.300 0.050 0.000 1.036 75 V CB -1.050 30.802 31.823 0.050 0.000 0.664 75 V HN 0.820 nan 8.190 nan 0.000 0.453 76 T N -2.698 111.877 114.554 0.035 0.000 3.081 76 T HA 0.510 4.862 4.350 0.003 0.000 0.250 76 T C 0.476 175.191 174.700 0.026 0.000 1.100 76 T CA 0.645 62.761 62.100 0.028 0.000 1.038 76 T CB 0.214 69.097 68.868 0.026 0.000 0.962 76 T HN 0.465 nan 8.240 nan 0.000 0.516 83 A N 0.454 123.265 122.820 -0.015 0.000 2.348 83 A HA 0.481 4.802 4.320 0.003 0.000 0.224 83 A C 0.377 177.950 177.584 -0.018 0.000 1.227 83 A CA 0.833 52.861 52.037 -0.015 0.000 0.885 83 A CB -0.136 18.857 19.000 -0.011 0.000 0.933 83 A HN 0.517 nan 8.150 nan 0.000 0.506 84 D N -0.084 120.303 120.400 -0.021 0.000 2.384 84 D HA 0.455 5.097 4.640 0.003 0.000 0.250 84 D C 0.362 176.643 176.300 -0.032 0.000 1.029 84 D CA -0.080 53.905 54.000 -0.024 0.000 0.990 84 D CB 0.456 41.243 40.800 -0.023 0.000 1.175 84 D HN 0.081 nan 8.370 nan 0.000 0.532 85 S N -0.989 114.690 115.700 -0.036 0.000 2.589 85 S HA 0.202 4.674 4.470 0.003 0.000 0.265 85 S C -1.757 172.812 174.600 -0.051 0.000 1.342 85 S CA -0.735 57.439 58.200 -0.044 0.000 1.005 85 S CB 0.931 64.103 63.200 -0.046 0.000 0.909 85 S HN 0.246 nan 8.310 nan 0.000 0.555 86 P HA -0.079 nan 4.420 nan 0.000 0.216 86 P C 1.371 178.629 177.300 -0.070 0.000 1.150 86 P CA 1.182 64.241 63.100 -0.069 0.000 0.837 86 P CB 0.005 31.657 31.700 -0.079 0.000 0.786 87 Q N -0.764 118.994 119.800 -0.070 0.000 2.079 87 Q HA -0.157 4.185 4.340 0.003 0.000 0.200 87 Q C 1.833 177.792 176.000 -0.068 0.000 0.974 87 Q CA 1.555 57.313 55.803 -0.074 0.000 0.840 87 Q CB -0.795 27.898 28.738 -0.075 0.000 0.898 87 Q HN 0.227 nan 8.270 nan 0.000 0.430 88 D N -0.264 120.103 120.400 -0.056 0.000 2.117 88 D HA -0.071 4.571 4.640 0.003 0.000 0.198 88 D C 1.673 177.951 176.300 -0.037 0.000 0.982 88 D CA 1.265 55.237 54.000 -0.046 0.000 0.828 88 D CB -0.243 40.535 40.800 -0.037 0.000 0.967 88 D HN 0.278 nan 8.370 nan 0.000 0.464 89 A N 0.262 123.058 122.820 -0.039 0.000 1.902 89 A HA -0.146 4.176 4.320 0.003 0.000 0.217 89 A C 2.452 180.018 177.584 -0.030 0.000 1.181 89 A CA 1.197 53.214 52.037 -0.032 0.000 0.623 89 A CB -0.763 18.213 19.000 -0.042 0.000 0.818 89 A HN 0.154 nan 8.150 nan 0.000 0.443 90 V N -0.139 119.747 119.914 -0.046 0.000 2.407 90 V HA -0.264 3.858 4.120 0.003 0.000 0.248 90 V C 2.642 178.721 176.094 -0.025 0.000 1.055 90 V CA 2.265 64.538 62.300 -0.043 0.000 1.049 90 V CB -0.768 31.014 31.823 -0.069 0.000 0.662 90 V HN 0.539 nan 8.190 nan 0.000 0.455 91 R N -0.035 120.441 120.500 -0.040 0.000 2.096 91 R HA -0.097 4.245 4.340 0.003 0.000 0.235 91 R C 2.393 178.708 176.300 0.024 0.000 1.127 91 R CA 1.411 57.490 56.100 -0.034 0.000 0.968 91 R CB -0.527 29.738 30.300 -0.058 0.000 0.861 91 R HN 0.540 nan 8.270 nan 0.000 0.440 92 A N 0.499 123.331 122.820 0.019 0.000 1.930 92 A HA -0.088 4.233 4.320 0.003 0.000 0.217 92 A C 2.297 179.920 177.584 0.066 0.000 1.175 92 A CA 1.175 53.236 52.037 0.040 0.000 0.627 92 A CB -0.369 18.643 19.000 0.020 0.000 0.815 92 A HN 0.108 nan 8.150 nan 0.000 0.443 93 V N -0.176 119.771 119.914 0.056 0.000 2.307 93 V HA -0.226 3.896 4.120 0.003 0.000 0.245 93 V C 3.048 179.222 176.094 0.134 0.000 1.045 93 V CA 1.924 64.267 62.300 0.073 0.000 1.024 93 V CB -1.184 30.666 31.823 0.045 0.000 0.651 93 V HN 0.601 nan 8.190 nan 0.000 0.449 94 A N -0.392 122.530 122.820 0.170 0.000 1.898 94 A HA -0.119 4.203 4.320 0.003 0.000 0.216 94 A C 2.214 180.076 177.584 0.464 0.000 1.181 94 A CA 1.628 53.869 52.037 0.339 0.000 0.620 94 A CB -0.506 18.654 19.000 0.267 0.000 0.819 94 A HN 0.490 nan 8.150 nan 0.000 0.442 95 L N -0.733 120.698 121.223 0.345 0.000 2.093 95 L HA -0.096 4.246 4.340 0.003 0.000 0.208 95 L C 2.825 179.839 176.870 0.238 0.000 1.085 95 L CA 0.930 55.957 54.840 0.310 0.000 0.755 95 L CB -0.750 41.416 42.059 0.179 0.000 0.904 95 L HN 0.498 nan 8.230 nan 0.000 0.435 96 G N 0.170 109.071 108.800 0.168 0.000 2.446 96 G HA2 -0.238 3.724 3.960 0.003 0.000 0.217 96 G HA3 -0.238 3.724 3.960 0.003 0.000 0.217 96 G C 1.624 176.587 174.900 0.105 0.000 1.168 96 G CA 0.654 45.823 45.100 0.115 0.000 0.771 96 G HN 0.222 nan 8.290 nan 0.000 0.551 97 L N -0.877 120.425 121.223 0.131 0.000 2.056 97 L HA -0.010 4.331 4.340 0.003 0.000 0.207 97 L C 2.686 179.577 176.870 0.034 0.000 1.078 97 L CA 0.978 55.867 54.840 0.083 0.000 0.749 97 L CB -0.389 41.743 42.059 0.121 0.000 0.901 97 L HN 0.471 nan 8.230 nan 0.000 0.433 98 W N 1.703 122.918 121.300 -0.143 0.000 2.335 98 W HA -0.235 4.427 4.660 0.003 0.000 0.311 98 W C 1.908 178.295 176.519 -0.220 0.000 1.213 98 W CA 1.854 59.001 57.345 -0.330 0.000 1.274 98 W CB -0.215 28.892 29.460 -0.587 0.000 1.148 98 W HN 0.264 nan 8.180 nan 0.000 0.498 99 D N 0.400 120.847 120.400 0.078 0.000 2.144 99 D HA -0.103 4.539 4.640 0.003 0.000 0.200 99 D C 2.360 178.582 176.300 -0.132 0.000 0.978 99 D CA 1.815 55.801 54.000 -0.023 0.000 0.833 99 D CB -0.687 40.161 40.800 0.080 0.000 0.961 99 D HN 0.183 nan 8.370 nan 0.000 0.470 100 A N 0.780 123.549 122.820 -0.085 0.000 1.902 100 A HA -0.156 4.166 4.320 0.003 0.000 0.217 100 A C 2.321 179.789 177.584 -0.194 0.000 1.181 100 A CA 2.458 54.449 52.037 -0.076 0.000 0.623 100 A CB -1.012 17.974 19.000 -0.023 0.000 0.818 100 A HN 0.367 nan 8.150 nan 0.000 0.443 101 T N -2.407 111.982 114.554 -0.275 0.000 3.072 101 T HA -0.033 4.318 4.350 0.003 0.000 0.266 101 T C 1.491 175.942 174.700 -0.415 0.000 1.127 101 T CA 1.389 63.272 62.100 -0.363 0.000 1.107 101 T CB -0.050 68.606 68.868 -0.354 0.000 0.910 101 T HN 0.664 nan 8.240 nan 0.000 0.513 102 E N 0.946 120.887 120.200 -0.432 0.000 2.140 102 E HA 0.211 4.562 4.350 0.003 0.000 0.191 102 E C 2.316 178.713 176.600 -0.338 0.000 0.973 102 E CA 0.598 56.746 56.400 -0.421 0.000 0.829 102 E CB -0.338 29.092 29.700 -0.451 0.000 0.781 102 E HN 0.575 nan 8.360 nan 0.000 0.466 103 A N 0.311 122.908 122.820 -0.371 0.000 2.016 103 A HA -0.029 4.293 4.320 0.003 0.000 0.217 103 A C 0.456 177.616 177.584 -0.707 0.000 1.162 103 A CA 0.632 52.366 52.037 -0.505 0.000 0.662 103 A CB -0.051 18.607 19.000 -0.571 0.000 0.812 103 A HN 0.293 nan 8.150 nan 0.000 0.450 104 H N -0.790 118.103 119.070 -0.295 0.000 2.675 104 H HA 0.199 4.756 4.556 0.003 0.000 0.258 104 H C -2.107 172.804 175.328 -0.695 0.000 1.271 104 H CA -1.757 53.999 56.048 -0.487 0.000 1.462 104 H CB 0.869 30.161 29.762 -0.783 0.000 1.467 104 H HN 0.240 nan 8.280 nan 0.000 0.501 105 P HA -0.216 nan 4.420 nan 0.000 0.216 105 P C 1.824 179.005 177.300 -0.198 0.000 1.154 105 P CA 1.523 64.498 63.100 -0.210 0.000 0.865 105 P CB -0.050 31.613 31.700 -0.062 0.000 0.789 106 W N 0.153 121.452 121.300 -0.001 0.000 2.421 106 W HA -0.085 4.577 4.660 0.002 0.000 0.270 106 W C 1.622 178.137 176.519 -0.007 0.000 1.233 106 W CA -0.113 57.229 57.345 -0.005 0.000 1.226 106 W CB -1.845 27.616 29.460 0.002 0.000 1.121 106 W HN -0.129 nan 8.180 nan 0.000 0.579 107 L N 2.929 123.653 121.223 -0.832 0.000 2.043 107 L HA -0.143 4.199 4.340 0.003 0.000 0.212 107 L C 2.802 179.531 176.870 -0.235 0.000 1.075 107 L CA 3.080 57.522 54.840 -0.664 0.000 0.752 107 L CB -1.240 40.342 42.059 -0.794 0.000 0.891 107 L HN 0.026 nan 8.230 nan 0.000 0.432 108 A N -1.776 120.917 122.820 -0.211 0.000 1.908 108 A HA -0.241 4.081 4.320 0.003 0.000 0.218 108 A C 2.259 179.816 177.584 -0.045 0.000 1.181 108 A CA 2.458 54.421 52.037 -0.124 0.000 0.627 108 A CB -1.224 17.691 19.000 -0.142 0.000 0.818 108 A HN 0.535 nan 8.150 nan 0.000 0.445 109 T N -0.248 114.302 114.554 -0.008 0.000 2.777 109 T HA -0.130 4.222 4.350 0.003 0.000 0.266 109 T C 2.022 176.760 174.700 0.062 0.000 1.040 109 T CA 1.459 63.580 62.100 0.035 0.000 1.141 109 T CB -0.228 68.680 68.868 0.067 0.000 0.868 109 T HN 0.416 nan 8.240 nan 0.000 0.444 110 Q N 0.734 120.596 119.800 0.104 0.000 2.167 110 Q HA 0.126 4.468 4.340 0.003 0.000 0.202 110 Q C 2.393 178.441 176.000 0.080 0.000 0.970 110 Q CA 0.866 56.745 55.803 0.127 0.000 0.855 110 Q CB -0.578 28.302 28.738 0.237 0.000 0.911 110 Q HN 0.505 nan 8.270 nan 0.000 0.438 111 L N -0.273 120.976 121.223 0.045 0.000 2.109 111 L HA -0.098 4.243 4.340 0.003 0.000 0.207 111 L C 2.326 179.220 176.870 0.039 0.000 1.086 111 L CA 0.934 55.796 54.840 0.037 0.000 0.760 111 L CB -0.555 41.512 42.059 0.013 0.000 0.910 111 L HN 0.097 nan 8.230 nan 0.000 0.437 112 A N -0.364 122.474 122.820 0.030 0.000 1.898 112 A HA -0.171 4.151 4.320 0.003 0.000 0.216 112 A C 2.343 179.946 177.584 0.032 0.000 1.181 112 A CA 2.199 54.252 52.037 0.027 0.000 0.620 112 A CB -0.799 18.210 19.000 0.015 0.000 0.819 112 A HN 0.352 nan 8.150 nan 0.000 0.442 113 T N -0.693 113.885 114.554 0.040 0.000 2.867 113 T HA -0.117 4.235 4.350 0.003 0.000 0.268 113 T C 2.072 176.800 174.700 0.046 0.000 1.057 113 T CA 1.634 63.759 62.100 0.043 0.000 1.136 113 T CB -0.162 68.737 68.868 0.053 0.000 0.874 113 T HN 0.505 nan 8.240 nan 0.000 0.466 114 Q N 0.776 120.608 119.800 0.053 0.000 2.119 114 Q HA 0.103 4.444 4.340 0.003 0.000 0.201 114 Q C 1.778 177.801 176.000 0.039 0.000 0.972 114 Q CA 1.238 57.074 55.803 0.054 0.000 0.847 114 Q CB -0.367 28.408 28.738 0.062 0.000 0.903 114 Q HN 0.488 nan 8.270 nan 0.000 0.433 115 L N -0.713 120.532 121.223 0.036 0.000 2.592 115 L HA 0.165 4.507 4.340 0.003 0.000 0.227 115 L C 1.413 178.295 176.870 0.019 0.000 1.127 115 L CA 0.259 55.115 54.840 0.028 0.000 0.884 115 L CB 0.208 42.296 42.059 0.048 0.000 1.065 115 L HN 0.075 nan 8.230 nan 0.000 0.457 116 S N -0.233 115.478 115.700 0.019 0.000 2.599 116 S HA 0.121 4.592 4.470 0.003 0.000 0.236 116 S C 1.383 175.987 174.600 0.007 0.000 1.077 116 S CA 0.036 58.243 58.200 0.012 0.000 0.906 116 S CB 0.405 63.614 63.200 0.014 0.000 0.804 116 S HN 0.297 nan 8.310 nan 0.000 0.497 117 R N 0.924 121.434 120.500 0.016 0.000 2.549 117 R HA 0.300 4.641 4.340 0.003 0.000 0.344 117 R C -0.589 175.730 176.300 0.032 0.000 0.979 117 R CA 0.190 56.301 56.100 0.019 0.000 1.140 117 R CB 0.660 30.978 30.300 0.031 0.000 1.377 117 R HN 0.039 nan 8.270 nan 0.000 0.541 118 T N 2.668 117.240 114.554 0.029 0.000 3.378 118 T HA 0.161 4.513 4.350 0.003 0.000 0.359 118 T C -1.862 172.844 174.700 0.010 0.000 1.815 118 T CA -1.276 60.858 62.100 0.058 0.000 1.509 118 T CB 1.267 70.183 68.868 0.080 0.000 1.049 118 T HN -0.015 nan 8.240 nan 0.000 0.705 119 P HA -0.108 nan 4.420 nan 0.000 0.216 119 P C 0.770 177.881 177.300 -0.314 0.000 1.150 119 P CA 1.197 64.111 63.100 -0.309 0.000 0.843 119 P CB 0.223 31.554 31.700 -0.615 0.000 0.787 120 W N 0.741 122.053 121.300 0.020 0.000 3.353 120 W HA 0.304 4.966 4.660 0.003 0.000 0.304 120 W C 1.044 177.579 176.519 0.027 0.000 1.273 120 W CA -0.118 57.240 57.345 0.022 0.000 1.773 120 W CB -0.467 29.006 29.460 0.021 0.000 1.095 120 W HN -0.118 nan 8.180 nan 0.000 0.676 121 G N 0.886 109.788 108.800 0.171 0.000 2.484 121 G HA2 0.098 4.060 3.960 0.003 0.000 0.235 121 G HA3 0.098 4.060 3.960 0.003 0.000 0.235 121 G C 1.073 176.041 174.900 0.113 0.000 1.282 121 G CA 0.507 45.685 45.100 0.129 0.000 0.857 121 G HN 0.118 nan 8.290 nan 0.000 0.571 122 T N -1.028 113.590 114.554 0.106 0.000 3.057 122 T HA -0.005 4.347 4.350 0.003 0.000 0.254 122 T C 2.119 176.869 174.700 0.084 0.000 1.094 122 T CA 0.923 63.080 62.100 0.095 0.000 1.088 122 T CB 0.098 69.019 68.868 0.089 0.000 0.934 122 T HN 0.151 nan 8.240 nan 0.000 0.497 123 V N 2.164 122.127 119.914 0.080 0.000 2.323 123 V HA 0.045 4.167 4.120 0.003 0.000 0.244 123 V C 3.285 179.427 176.094 0.080 0.000 1.041 123 V CA 1.408 63.754 62.300 0.076 0.000 1.025 123 V CB -1.579 30.287 31.823 0.073 0.000 0.656 123 V HN 0.621 nan 8.190 nan 0.000 0.451 124 A N 1.767 124.630 122.820 0.071 0.000 1.849 124 A HA -0.164 4.158 4.320 0.003 0.000 0.217 124 A C 0.926 178.570 177.584 0.101 0.000 1.202 124 A CA 2.414 54.491 52.037 0.065 0.000 0.629 124 A CB -2.155 16.855 19.000 0.018 0.000 0.834 124 A HN 0.572 nan 8.150 nan 0.000 0.447 125 P HA -0.186 nan 4.420 nan 0.000 0.218 125 P C 1.270 178.670 177.300 0.167 0.000 1.148 125 P CA 1.455 64.640 63.100 0.142 0.000 0.822 125 P CB -0.221 31.541 31.700 0.104 0.000 0.784 126 R N -0.635 119.938 120.500 0.121 0.000 2.090 126 R HA 0.044 4.386 4.340 0.003 0.000 0.228 126 R C 2.647 179.007 176.300 0.099 0.000 1.110 126 R CA 0.954 57.112 56.100 0.098 0.000 0.973 126 R CB -0.612 29.734 30.300 0.077 0.000 0.869 126 R HN 0.236 nan 8.270 nan 0.000 0.440 127 I N -0.319 120.323 120.570 0.119 0.000 2.252 127 I HA -0.251 3.921 4.170 0.003 0.000 0.245 127 I C 1.987 178.185 176.117 0.135 0.000 1.102 127 I CA 1.030 62.398 61.300 0.113 0.000 1.385 127 I CB -0.192 37.882 38.000 0.122 0.000 1.064 127 I HN 0.065 nan 8.210 nan 0.000 0.414 128 F N 1.812 121.764 119.950 0.003 0.000 2.171 128 F HA -0.202 4.327 4.527 0.003 0.000 0.300 128 F C 2.556 178.347 175.800 -0.015 0.000 1.090 128 F CA 1.546 59.539 58.000 -0.012 0.000 1.293 128 F CB -0.174 38.831 39.000 0.009 0.000 1.013 128 F HN 0.010 nan 8.300 nan 0.000 0.486 129 E N -0.057 120.198 120.200 0.092 0.000 2.051 129 E HA -0.147 4.204 4.350 0.003 0.000 0.192 129 E C 2.426 178.979 176.600 -0.079 0.000 0.991 129 E CA 1.424 57.819 56.400 -0.007 0.000 0.799 129 E CB -0.525 29.198 29.700 0.037 0.000 0.748 129 E HN 0.313 nan 8.360 nan 0.000 0.449 130 S N 1.158 116.835 115.700 -0.038 0.000 2.359 130 S HA -0.146 4.326 4.470 0.003 0.000 0.224 130 S C 2.201 176.742 174.600 -0.098 0.000 1.035 130 S CA 1.069 59.239 58.200 -0.049 0.000 1.018 130 S CB -0.319 62.876 63.200 -0.008 0.000 0.876 130 S HN 0.193 nan 8.310 nan 0.000 0.448 131 L N 0.895 122.041 121.223 -0.130 0.000 2.044 131 L HA 0.009 4.350 4.340 0.003 0.000 0.205 131 L C 2.877 179.586 176.870 -0.268 0.000 1.075 131 L CA 1.132 55.866 54.840 -0.177 0.000 0.747 131 L CB -1.282 40.671 42.059 -0.176 0.000 0.903 131 L HN 0.431 nan 8.230 nan 0.000 0.435 132 G N 0.147 108.713 108.800 -0.391 0.000 2.446 132 G HA2 -0.264 3.697 3.960 0.003 0.000 0.217 132 G HA3 -0.264 3.697 3.960 0.003 0.000 0.217 132 G C 1.711 176.374 174.900 -0.396 0.000 1.168 132 G CA 0.595 45.423 45.100 -0.453 0.000 0.771 132 G HN 0.282 nan 8.290 nan 0.000 0.551 133 R N -0.260 120.062 120.500 -0.296 0.000 2.127 133 R HA -0.082 4.259 4.340 0.003 0.000 0.238 133 R C 2.713 178.875 176.300 -0.230 0.000 1.134 133 R CA 1.319 57.263 56.100 -0.260 0.000 0.975 133 R CB -0.164 30.035 30.300 -0.168 0.000 0.865 133 R HN 0.312 nan 8.270 nan 0.000 0.447 134 Q N 0.092 119.776 119.800 -0.195 0.000 2.137 134 Q HA -0.032 4.309 4.340 0.003 0.000 0.198 134 Q C 2.318 178.221 176.000 -0.162 0.000 0.960 134 Q CA 0.926 56.639 55.803 -0.151 0.000 0.847 134 Q CB -0.345 28.321 28.738 -0.120 0.000 0.915 134 Q HN 0.181 nan 8.270 nan 0.000 0.448 135 V N 2.474 122.266 119.914 -0.204 0.000 2.343 135 V HA -0.305 3.816 4.120 0.003 0.000 0.247 135 V C 2.517 178.508 176.094 -0.172 0.000 1.051 135 V CA 2.289 64.490 62.300 -0.165 0.000 1.036 135 V CB -0.740 30.977 31.823 -0.176 0.000 0.654 135 V HN 0.516 nan 8.190 nan 0.000 0.451 136 Q N 0.929 120.499 119.800 -0.384 0.000 2.119 136 Q HA 0.004 4.346 4.340 0.003 0.000 0.201 136 Q C 1.492 177.426 176.000 -0.110 0.000 0.972 136 Q CA 1.301 56.896 55.803 -0.348 0.000 0.847 136 Q CB -0.474 27.834 28.738 -0.717 0.000 0.903 136 Q HN 0.576 nan 8.270 nan 0.000 0.433 140 V N 2.021 122.130 119.914 0.324 0.000 2.555 140 V HA 0.276 4.397 4.120 0.003 0.000 0.286 140 V C -1.680 174.638 176.094 0.374 0.000 1.044 140 V CA -1.268 61.252 62.300 0.368 0.000 1.026 140 V CB 1.250 33.294 31.823 0.368 0.000 0.981 140 V HN 0.080 nan 8.190 nan 0.000 0.480 141 P HA 0.000 nan 4.420 nan 0.000 0.265 141 P C 0.925 177.890 177.300 -0.558 0.000 1.187 141 P CA 0.040 63.051 63.100 -0.150 0.000 0.766 141 P CB 0.398 31.985 31.700 -0.188 0.000 0.820 142 E N 2.783 122.388 120.200 -0.991 0.000 2.219 142 E HA -0.246 4.106 4.350 0.003 0.000 0.198 142 E C 1.453 177.502 176.600 -0.918 0.000 0.998 142 E CA 1.388 56.688 56.400 -1.834 0.000 0.818 142 E CB -0.684 28.131 29.700 -1.475 0.000 0.741 142 E HN 0.417 nan 8.360 nan 0.000 0.477 143 A N 0.836 123.294 122.820 -0.603 0.000 2.172 143 A HA -0.115 4.207 4.320 0.003 0.000 0.216 143 A C 1.137 178.580 177.584 -0.235 0.000 1.154 143 A CA 1.204 52.995 52.037 -0.409 0.000 0.701 143 A CB -0.663 18.058 19.000 -0.466 0.000 0.789 143 A HN 0.478 nan 8.150 nan 0.000 0.465 144 H N -3.885 115.144 119.070 -0.069 0.000 2.893 144 H HA 0.035 4.593 4.556 0.003 0.000 0.270 144 H C 1.044 176.516 175.328 0.239 0.000 1.095 144 H CA -0.717 55.383 56.048 0.087 0.000 1.186 144 H CB 0.214 30.020 29.762 0.073 0.000 1.562 144 H HN 0.551 nan 8.280 nan 0.000 0.536 145 W N 0.439 121.839 121.300 0.167 0.000 2.321 145 W HA -0.234 4.428 4.660 0.003 0.000 0.306 145 W C 1.928 178.511 176.519 0.106 0.000 1.217 145 W CA 0.987 58.391 57.345 0.097 0.000 1.257 145 W CB -1.198 28.309 29.460 0.078 0.000 1.145 145 W HN 0.220 nan 8.180 nan 0.000 0.509 146 F N 1.117 121.272 119.950 0.341 0.000 2.163 146 F HA -0.184 4.345 4.527 0.003 0.000 0.297 146 F C 2.382 178.339 175.800 0.262 0.000 1.094 146 F CA 2.313 60.521 58.000 0.347 0.000 1.290 146 F CB -0.719 38.467 39.000 0.311 0.000 1.017 146 F HN -0.308 nan 8.300 nan 0.000 0.483 147 T N 0.504 115.221 114.554 0.271 0.000 2.708 147 T HA -0.181 4.171 4.350 0.003 0.000 0.266 147 T C 2.216 176.924 174.700 0.014 0.000 1.037 147 T CA 1.538 63.715 62.100 0.130 0.000 1.146 147 T CB -0.873 68.104 68.868 0.182 0.000 0.865 147 T HN 0.338 nan 8.240 nan 0.000 0.435 148 A N 1.228 124.080 122.820 0.054 0.000 1.902 148 A HA -0.081 4.241 4.320 0.003 0.000 0.217 148 A C 2.621 180.156 177.584 -0.082 0.000 1.181 148 A CA 1.939 53.975 52.037 -0.001 0.000 0.623 148 A CB -0.835 18.196 19.000 0.052 0.000 0.818 148 A HN 0.436 nan 8.150 nan 0.000 0.443 149 S N 0.022 115.632 115.700 -0.149 0.000 2.368 149 S HA -0.098 4.374 4.470 0.003 0.000 0.224 149 S C 2.265 176.758 174.600 -0.179 0.000 1.029 149 S CA 1.410 59.438 58.200 -0.286 0.000 0.988 149 S CB -0.262 62.504 63.200 -0.725 0.000 0.838 149 S HN 0.620 nan 8.310 nan 0.000 0.462 150 S N 1.557 117.135 115.700 -0.203 0.000 2.402 150 S HA 0.023 4.494 4.470 0.003 0.000 0.229 150 S C 2.214 176.566 174.600 -0.415 0.000 1.021 150 S CA 0.852 58.832 58.200 -0.367 0.000 0.974 150 S CB -0.389 62.470 63.200 -0.568 0.000 0.800 150 S HN 0.590 nan 8.310 nan 0.000 0.484 151 A N 1.349 124.060 122.820 -0.183 0.000 1.898 151 A HA 0.114 4.435 4.320 0.003 0.000 0.216 151 A C 1.185 178.789 177.584 0.034 0.000 1.181 151 A CA 0.747 52.761 52.037 -0.037 0.000 0.620 151 A CB -0.597 18.398 19.000 -0.008 0.000 0.819 151 A HN 0.396 nan 8.150 nan 0.000 0.442 155 Y N 2.955 123.374 120.300 0.198 0.000 2.145 155 Y HA -0.187 4.365 4.550 0.003 0.000 0.286 155 Y C 2.087 178.124 175.900 0.230 0.000 1.145 155 Y CA 1.794 59.991 58.100 0.163 0.000 1.148 155 Y CB -0.209 38.303 38.460 0.087 0.000 0.981 155 Y HN 0.096 nan 8.280 nan 0.000 0.507 156 I N 0.266 120.946 120.570 0.184 0.000 2.127 156 I HA -0.330 3.841 4.170 0.003 0.000 0.241 156 I C 2.479 178.675 176.117 0.131 0.000 1.075 156 I CA 1.318 62.774 61.300 0.259 0.000 1.334 156 I CB -1.607 36.578 38.000 0.309 0.000 1.040 156 I HN 0.348 nan 8.210 nan 0.000 0.405 157 L N 0.527 121.812 121.223 0.103 0.000 2.079 157 L HA -0.152 4.190 4.340 0.003 0.000 0.210 157 L C 2.605 179.478 176.870 0.004 0.000 1.081 157 L CA 2.042 56.914 54.840 0.053 0.000 0.752 157 L CB -1.721 40.387 42.059 0.081 0.000 0.896 157 L HN 0.315 nan 8.230 nan 0.000 0.433 158 G N -0.729 108.065 108.800 -0.011 0.000 2.394 158 G HA2 -0.126 3.836 3.960 0.003 0.000 0.215 158 G HA3 -0.126 3.836 3.960 0.003 0.000 0.215 158 G C 1.765 176.642 174.900 -0.038 0.000 1.165 158 G CA 0.800 45.881 45.100 -0.031 0.000 0.784 158 G HN 0.468 nan 8.290 nan 0.000 0.535 159 A N 1.092 123.865 122.820 -0.078 0.000 1.874 159 A HA 0.432 4.753 4.320 0.003 0.000 0.214 159 A C 2.780 180.427 177.584 0.106 0.000 1.189 159 A CA 1.967 54.049 52.037 0.075 0.000 0.615 159 A CB -0.776 18.327 19.000 0.172 0.000 0.830 159 A HN 0.708 nan 8.150 nan 0.000 0.443 160 A N -0.391 122.438 122.820 0.015 0.000 1.969 160 A HA 0.153 4.474 4.320 0.003 0.000 0.218 160 A C 2.337 179.760 177.584 -0.268 0.000 1.169 160 A CA 1.828 53.720 52.037 -0.242 0.000 0.635 160 A CB -1.264 17.628 19.000 -0.179 0.000 0.810 160 A HN 0.682 nan 8.150 nan 0.000 0.445 161 G N -1.176 107.542 108.800 -0.136 0.000 2.418 161 G HA2 -0.207 3.754 3.960 0.003 0.000 0.217 161 G HA3 -0.207 3.754 3.960 0.003 0.000 0.217 161 G C 1.570 176.393 174.900 -0.129 0.000 1.158 161 G CA 0.931 45.958 45.100 -0.122 0.000 0.771 161 G HN 0.435 nan 8.290 nan 0.000 0.545 162 Q N 0.245 119.991 119.800 -0.090 0.000 2.119 162 Q HA -0.065 4.277 4.340 0.003 0.000 0.201 162 Q C 2.389 178.311 176.000 -0.131 0.000 0.972 162 Q CA 1.224 56.985 55.803 -0.070 0.000 0.847 162 Q CB -0.522 28.219 28.738 0.005 0.000 0.903 162 Q HN 0.533 nan 8.270 nan 0.000 0.433 163 N N 0.718 119.287 118.700 -0.218 0.000 2.120 163 N HA -0.132 4.609 4.740 0.003 0.000 0.188 163 N C 1.558 176.842 175.510 -0.377 0.000 1.024 163 N CA 1.625 54.451 53.050 -0.373 0.000 0.852 163 N CB -0.148 37.763 38.487 -0.960 0.000 1.003 163 N HN 0.209 nan 8.380 nan 0.000 0.424 164 A N 0.249 122.846 122.820 -0.371 0.000 1.902 164 A HA 0.061 4.383 4.320 0.003 0.000 0.217 164 A C 2.332 179.790 177.584 -0.210 0.000 1.181 164 A CA 1.810 53.666 52.037 -0.302 0.000 0.623 164 A CB -1.231 17.605 19.000 -0.274 0.000 0.818 164 A HN 0.430 nan 8.150 nan 0.000 0.443 165 A N 0.396 123.111 122.820 -0.176 0.000 1.940 165 A HA -0.203 4.119 4.320 0.003 0.000 0.219 165 A C 1.846 179.330 177.584 -0.167 0.000 1.176 165 A CA 1.869 53.822 52.037 -0.140 0.000 0.631 165 A CB -0.586 18.346 19.000 -0.112 0.000 0.814 165 A HN 0.563 nan 8.150 nan 0.000 0.446 166 N N 0.277 118.861 118.700 -0.193 0.000 2.270 166 N HA -0.041 4.701 4.740 0.003 0.000 0.181 166 N C 1.412 176.809 175.510 -0.189 0.000 1.016 166 N CA 1.366 54.283 53.050 -0.221 0.000 0.870 166 N CB -0.420 37.949 38.487 -0.197 0.000 0.979 166 N HN 0.367 nan 8.380 nan 0.000 0.431 167 S N 0.114 115.701 115.700 -0.187 0.000 2.660 167 S HA 0.268 4.740 4.470 0.003 0.000 0.223 167 S C 0.881 175.401 174.600 -0.133 0.000 0.963 167 S CA -0.171 57.929 58.200 -0.166 0.000 0.932 167 S CB -0.041 63.033 63.200 -0.209 0.000 0.775 167 S HN 0.422 nan 8.310 nan 0.000 0.531 179 R N 1.162 121.693 120.500 0.052 0.000 2.090 179 R HA -0.021 4.321 4.340 0.003 0.000 0.228 179 R C 1.077 177.455 176.300 0.131 0.000 1.110 179 R CA 1.296 57.453 56.100 0.094 0.000 0.973 179 R CB -0.171 30.163 30.300 0.057 0.000 0.869 179 R HN 0.329 nan 8.270 nan 0.000 0.440 180 D N 0.347 120.792 120.400 0.076 0.000 2.219 180 D HA -0.119 4.523 4.640 0.003 0.000 0.205 180 D C 1.525 177.850 176.300 0.040 0.000 0.970 180 D CA 0.957 54.988 54.000 0.052 0.000 0.851 180 D CB 0.085 40.903 40.800 0.029 0.000 0.943 180 D HN 0.433 nan 8.370 nan 0.000 0.488 181 E N -0.269 119.966 120.200 0.057 0.000 2.122 181 E HA -0.070 4.282 4.350 0.003 0.000 0.190 181 E C 1.779 178.409 176.600 0.050 0.000 0.977 181 E CA 0.108 56.532 56.400 0.040 0.000 0.820 181 E CB -0.103 29.623 29.700 0.044 0.000 0.770 181 E HN 0.196 nan 8.360 nan 0.000 0.462 182 F N 1.653 121.578 119.950 -0.041 0.000 2.146 182 F HA -0.101 4.427 4.527 0.002 0.000 0.298 182 F C 1.839 177.587 175.800 -0.086 0.000 1.096 182 F CA 1.156 59.124 58.000 -0.054 0.000 1.275 182 F CB -0.026 38.949 39.000 -0.042 0.000 1.008 182 F HN -0.109 nan 8.300 nan 0.000 0.480 183 L N -0.060 121.130 121.223 -0.054 0.000 2.141 183 L HA -0.186 4.155 4.340 0.003 0.000 0.209 183 L C 2.293 179.014 176.870 -0.248 0.000 1.094 183 L CA 1.551 56.277 54.840 -0.190 0.000 0.763 183 L CB -0.792 41.262 42.059 -0.010 0.000 0.908 183 L HN 0.251 nan 8.230 nan 0.000 0.437 184 D N -0.195 120.110 120.400 -0.158 0.000 2.183 184 D HA -0.150 4.492 4.640 0.003 0.000 0.203 184 D C 1.969 178.156 176.300 -0.188 0.000 0.969 184 D CA 1.758 55.672 54.000 -0.142 0.000 0.842 184 D CB 0.351 41.105 40.800 -0.077 0.000 0.957 184 D HN 0.375 nan 8.370 nan 0.000 0.484 185 T N -1.670 112.745 114.554 -0.232 0.000 2.942 185 T HA -0.037 4.314 4.350 0.003 0.000 0.265 185 T C 2.241 176.736 174.700 -0.343 0.000 1.062 185 T CA 0.688 62.648 62.100 -0.235 0.000 1.139 185 T CB -0.426 68.324 68.868 -0.196 0.000 0.883 185 T HN -0.080 nan 8.240 nan 0.000 0.468 186 V N 1.622 121.204 119.914 -0.553 0.000 2.307 186 V HA -0.139 3.982 4.120 0.003 0.000 0.245 186 V C 3.057 178.735 176.094 -0.693 0.000 1.045 186 V CA 1.933 63.792 62.300 -0.735 0.000 1.024 186 V CB -0.964 30.257 31.823 -1.004 0.000 0.651 186 V HN 0.596 nan 8.190 nan 0.000 0.449 187 S N -0.472 114.922 115.700 -0.510 0.000 2.370 187 S HA -0.249 4.223 4.470 0.003 0.000 0.226 187 S C 2.100 176.602 174.600 -0.163 0.000 1.033 187 S CA 2.494 60.501 58.200 -0.321 0.000 1.011 187 S CB -0.407 62.666 63.200 -0.212 0.000 0.852 187 S HN 0.705 nan 8.310 nan 0.000 0.457 188 T N 2.011 116.474 114.554 -0.152 0.000 2.674 188 T HA -0.013 4.338 4.350 0.003 0.000 0.265 188 T C 2.089 176.766 174.700 -0.039 0.000 1.039 188 T CA 1.421 63.473 62.100 -0.080 0.000 1.150 188 T CB -0.802 68.017 68.868 -0.081 0.000 0.864 188 T HN 0.537 nan 8.240 nan 0.000 0.427 189 A N 0.605 123.392 122.820 -0.055 0.000 1.940 189 A HA -0.116 4.206 4.320 0.003 0.000 0.219 189 A C 2.030 179.716 177.584 0.171 0.000 1.176 189 A CA 1.418 53.476 52.037 0.036 0.000 0.631 189 A CB -0.935 18.085 19.000 0.033 0.000 0.814 189 A HN 0.607 nan 8.150 nan 0.000 0.446 190 W N 0.096 121.313 121.300 -0.138 0.000 2.476 190 W HA 0.073 4.734 4.660 0.002 0.000 0.281 190 W C 2.015 178.454 176.519 -0.134 0.000 1.230 190 W CA 0.684 57.934 57.345 -0.157 0.000 1.287 190 W CB -0.709 28.667 29.460 -0.139 0.000 1.108 190 W HN 0.490 nan 8.180 nan 0.000 0.567 191 E N -0.970 119.300 120.200 0.116 0.000 2.409 191 E HA -0.046 4.306 4.350 0.003 0.000 0.198 191 E C 2.134 178.745 176.600 0.018 0.000 1.024 191 E CA 0.877 57.304 56.400 0.045 0.000 0.861 191 E CB -0.369 29.342 29.700 0.018 0.000 0.788 191 E HN 0.227 nan 8.360 nan 0.000 0.521 192 G N 0.466 109.274 108.800 0.014 0.000 3.042 192 G HA2 0.118 4.080 3.960 0.003 0.000 0.212 192 G HA3 0.118 4.080 3.960 0.003 0.000 0.212 192 G C 0.457 175.337 174.900 -0.032 0.000 1.166 192 G CA -0.283 44.813 45.100 -0.005 0.000 0.767 192 G HN -0.008 nan 8.290 nan 0.000 0.546 193 L N 0.506 121.683 121.223 -0.076 0.000 2.395 193 L HA 0.239 4.581 4.340 0.003 0.000 0.269 193 L C 0.161 177.023 176.870 -0.013 0.000 1.133 193 L CA -0.792 53.953 54.840 -0.159 0.000 0.812 193 L CB 1.151 42.916 42.059 -0.490 0.000 1.125 193 L HN 0.030 nan 8.230 nan 0.000 0.452 194 D N 3.552 124.002 120.400 0.084 0.000 2.472 194 D HA -0.010 4.631 4.640 0.003 0.000 0.248 194 D C -1.334 175.058 176.300 0.154 0.000 1.174 194 D CA -0.915 53.160 54.000 0.125 0.000 0.883 194 D CB 0.961 41.847 40.800 0.144 0.000 1.149 194 D HN 0.244 nan 8.370 nan 0.000 0.488 195 P HA -0.147 nan 4.420 nan 0.000 0.219 195 P C 0.293 177.634 177.300 0.069 0.000 1.146 195 P CA 1.001 64.145 63.100 0.074 0.000 0.808 195 P CB 0.365 32.091 31.700 0.043 0.000 0.779 196 D N -0.405 120.029 120.400 0.055 0.000 2.213 196 D HA 0.055 4.696 4.640 0.003 0.000 0.205 196 D C 2.135 178.436 176.300 0.002 0.000 0.961 196 D CA 1.018 55.034 54.000 0.027 0.000 0.853 196 D CB -0.469 40.340 40.800 0.015 0.000 0.967 196 D HN 0.090 nan 8.370 nan 0.000 0.496 197 A N -0.526 122.300 122.820 0.010 0.000 1.975 197 A HA -0.011 4.311 4.320 0.003 0.000 0.215 197 A C 0.208 177.618 177.584 -0.290 0.000 1.170 197 A CA 0.609 52.563 52.037 -0.139 0.000 0.656 197 A CB -0.182 18.741 19.000 -0.128 0.000 0.821 197 A HN 0.210 nan 8.150 nan 0.000 0.449 198 Y N -0.182 120.106 120.300 -0.021 0.000 2.638 198 Y HA 0.275 4.827 4.550 0.003 0.000 0.367 198 Y C -1.758 174.143 175.900 0.003 0.000 1.001 198 Y CA -2.265 55.822 58.100 -0.022 0.000 1.133 198 Y CB 0.800 39.217 38.460 -0.071 0.000 1.199 198 Y HN 0.246 nan 8.280 nan 0.000 0.642 199 P HA -0.215 nan 4.420 nan 0.000 0.217 199 P C 1.630 179.003 177.300 0.121 0.000 1.150 199 P CA 1.347 64.507 63.100 0.100 0.000 0.832 199 P CB 0.279 32.023 31.700 0.073 0.000 0.787 200 F N 1.483 121.452 119.950 0.031 0.000 2.074 200 F HA -0.094 4.435 4.527 0.002 0.000 0.293 200 F C 2.146 177.972 175.800 0.042 0.000 1.116 200 F CA 1.933 59.951 58.000 0.030 0.000 1.212 200 F CB -1.161 37.847 39.000 0.013 0.000 0.998 200 F HN -0.187 nan 8.300 nan 0.000 0.471 201 T N 1.265 115.877 114.554 0.097 0.000 2.803 201 T HA -0.158 4.194 4.350 0.003 0.000 0.269 201 T C 2.088 176.748 174.700 -0.066 0.000 1.052 201 T CA 1.172 63.230 62.100 -0.069 0.000 1.136 201 T CB -0.232 68.542 68.868 -0.156 0.000 0.864 201 T HN 0.133 nan 8.240 nan 0.000 0.467 202 R N 0.987 121.476 120.500 -0.019 0.000 2.073 202 R HA 0.192 4.534 4.340 0.003 0.000 0.229 202 R C 2.757 179.032 176.300 -0.040 0.000 1.120 202 R CA 1.229 57.328 56.100 -0.001 0.000 0.967 202 R CB -0.985 29.331 30.300 0.028 0.000 0.862 202 R HN 0.439 nan 8.270 nan 0.000 0.436 203 A N 0.801 123.561 122.820 -0.099 0.000 1.933 203 A HA -0.123 4.199 4.320 0.003 0.000 0.218 203 A C 2.192 179.673 177.584 -0.172 0.000 1.175 203 A CA 1.884 53.846 52.037 -0.126 0.000 0.628 203 A CB -0.418 18.497 19.000 -0.141 0.000 0.814 203 A HN 0.232 nan 8.150 nan 0.000 0.444 204 V N -3.604 116.143 119.914 -0.278 0.000 3.354 204 V HA 0.336 4.458 4.120 0.003 0.000 0.258 204 V C 2.315 178.392 176.094 -0.029 0.000 1.159 204 V CA 0.902 63.079 62.300 -0.205 0.000 1.125 204 V CB -1.025 30.583 31.823 -0.360 0.000 0.774 204 V HN 0.498 nan 8.190 nan 0.000 0.464 205 A N 1.168 124.022 122.820 0.058 0.000 1.954 205 A HA -0.406 3.916 4.320 0.003 0.000 0.222 205 A C 1.961 179.543 177.584 -0.003 0.000 1.199 205 A CA 2.840 54.949 52.037 0.119 0.000 0.657 205 A CB -1.117 17.966 19.000 0.139 0.000 0.823 205 A HN 0.625 nan 8.150 nan 0.000 0.463 206 D N -0.911 119.481 120.400 -0.014 0.000 2.117 206 D HA -0.140 4.502 4.640 0.003 0.000 0.197 206 D C 2.152 178.436 176.300 -0.028 0.000 0.987 206 D CA 1.436 55.420 54.000 -0.026 0.000 0.829 206 D CB -0.315 40.473 40.800 -0.019 0.000 0.961 206 D HN 0.635 nan 8.370 nan 0.000 0.460 207 Q N -0.396 119.391 119.800 -0.021 0.000 2.364 207 Q HA -0.080 4.262 4.340 0.003 0.000 0.209 207 Q C 2.195 178.195 176.000 0.000 0.000 0.977 207 Q CA 0.527 56.331 55.803 0.001 0.000 0.885 207 Q CB 0.271 29.014 28.738 0.008 0.000 0.941 207 Q HN 0.262 nan 8.270 nan 0.000 0.464 208 V N 0.450 120.322 119.914 -0.070 0.000 2.548 208 V HA -0.248 3.874 4.120 0.003 0.000 0.249 208 V C 2.240 178.291 176.094 -0.072 0.000 1.055 208 V CA 1.599 63.813 62.300 -0.143 0.000 1.065 208 V CB -0.534 31.074 31.823 -0.358 0.000 0.681 208 V HN 0.287 nan 8.190 nan 0.000 0.462 209 R N 0.940 121.397 120.500 -0.071 0.000 2.154 209 R HA -0.183 4.159 4.340 0.003 0.000 0.236 209 R C 1.737 178.039 176.300 0.002 0.000 1.121 209 R CA 2.039 58.110 56.100 -0.049 0.000 0.915 209 R CB -0.712 29.562 30.300 -0.043 0.000 0.856 209 R HN 0.539 nan 8.270 nan 0.000 0.431 210 G N -0.144 108.670 108.800 0.024 0.000 3.949 210 G HA2 -0.008 3.954 3.960 0.003 0.000 0.295 210 G HA3 -0.008 3.954 3.960 0.003 0.000 0.295 210 G C -0.769 174.166 174.900 0.059 0.000 1.286 210 G CA -0.410 44.709 45.100 0.032 0.000 1.171 210 G HN 0.387 nan 8.290 nan 0.000 0.586 211 H N 0.712 119.780 119.070 -0.003 0.000 2.690 211 H HA 0.202 4.760 4.556 0.003 0.000 0.314 211 H C -1.132 174.219 175.328 0.039 0.000 1.069 211 H CA -0.088 55.970 56.048 0.017 0.000 1.436 211 H CB 1.438 31.209 29.762 0.014 0.000 1.462 211 H HN 0.195 nan 8.280 nan 0.000 0.511 212 D N 3.729 123.846 120.400 -0.471 0.000 2.280 212 D HA 0.070 4.711 4.640 0.003 0.000 0.236 212 D C 0.560 176.632 176.300 -0.380 0.000 1.082 212 D CA -0.529 53.302 54.000 -0.282 0.000 0.834 212 D CB 0.996 41.703 40.800 -0.155 0.000 1.100 212 D HN 0.480 nan 8.370 nan 0.000 0.486 213 D N 2.937 123.286 120.400 -0.085 0.000 2.117 213 D HA -0.165 4.476 4.640 0.003 0.000 0.197 213 D C 1.696 178.003 176.300 0.013 0.000 0.987 213 D CA 0.738 54.804 54.000 0.110 0.000 0.829 213 D CB 0.077 41.081 40.800 0.340 0.000 0.961 213 D HN 0.488 nan 8.370 nan 0.000 0.460 214 R N 0.972 121.459 120.500 -0.022 0.000 2.083 214 R HA -0.157 4.185 4.340 0.003 0.000 0.237 214 R C 2.140 178.301 176.300 -0.233 0.000 1.137 214 R CA 1.455 57.377 56.100 -0.297 0.000 0.951 214 R CB -0.080 30.159 30.300 -0.101 0.000 0.851 214 R HN 0.192 nan 8.270 nan 0.000 0.434 215 E N -0.082 120.031 120.200 -0.144 0.000 2.077 215 E HA -0.279 4.073 4.350 0.003 0.000 0.193 215 E C 1.964 178.514 176.600 -0.084 0.000 0.989 215 E CA 1.447 57.778 56.400 -0.114 0.000 0.800 215 E CB 0.030 29.665 29.700 -0.108 0.000 0.746 215 E HN 0.230 nan 8.360 nan 0.000 0.452 216 Q N 0.158 119.916 119.800 -0.069 0.000 2.084 216 Q HA -0.195 4.147 4.340 0.003 0.000 0.202 216 Q C 1.819 177.886 176.000 0.113 0.000 0.978 216 Q CA 1.713 57.562 55.803 0.077 0.000 0.844 216 Q CB -0.648 28.230 28.738 0.233 0.000 0.898 216 Q HN 0.396 nan 8.270 nan 0.000 0.426 217 F N 0.147 120.000 119.950 -0.163 0.000 2.095 217 F HA -0.131 4.398 4.527 0.003 0.000 0.298 217 F C 1.585 177.342 175.800 -0.070 0.000 1.104 217 F CA 1.549 59.431 58.000 -0.196 0.000 1.232 217 F CB -0.358 38.125 39.000 -0.863 0.000 0.987 217 F HN 0.149 nan 8.300 nan 0.000 0.475 218 L N -0.331 120.729 121.223 -0.272 0.000 2.201 218 L HA -0.112 4.230 4.340 0.003 0.000 0.212 218 L C 2.697 179.430 176.870 -0.229 0.000 1.105 218 L CA 0.901 55.550 54.840 -0.317 0.000 0.775 218 L CB -1.077 40.869 42.059 -0.188 0.000 0.913 218 L HN 0.256 nan 8.230 nan 0.000 0.440 219 A N 0.344 123.083 122.820 -0.135 0.000 1.897 219 A HA -0.062 4.259 4.320 0.003 0.000 0.215 219 A C 2.414 179.912 177.584 -0.142 0.000 1.181 219 A CA 1.491 53.469 52.037 -0.098 0.000 0.620 219 A CB -1.102 17.883 19.000 -0.025 0.000 0.821 219 A HN 0.404 nan 8.150 nan 0.000 0.443 220 G N 0.108 108.835 108.800 -0.121 0.000 2.418 220 G HA2 -0.164 3.798 3.960 0.003 0.000 0.217 220 G HA3 -0.164 3.798 3.960 0.003 0.000 0.217 220 G C 1.414 175.890 174.900 -0.707 0.000 1.158 220 G CA 1.109 46.047 45.100 -0.271 0.000 0.771 220 G HN 0.346 nan 8.290 nan 0.000 0.545 221 I N 1.502 121.707 120.570 -0.608 0.000 2.179 221 I HA -0.133 4.039 4.170 0.003 0.000 0.242 221 I C 2.912 178.805 176.117 -0.373 0.000 1.088 221 I CA 1.592 62.558 61.300 -0.557 0.000 1.357 221 I CB -1.459 36.265 38.000 -0.460 0.000 1.051 221 I HN 0.124 nan 8.210 nan 0.000 0.409 222 T N 1.609 115.995 114.554 -0.280 0.000 2.788 222 T HA -0.127 4.225 4.350 0.003 0.000 0.268 222 T C 2.149 176.740 174.700 -0.182 0.000 1.044 222 T CA 1.038 63.022 62.100 -0.193 0.000 1.139 222 T CB -0.335 68.447 68.868 -0.144 0.000 0.867 222 T HN 0.221 nan 8.240 nan 0.000 0.454 223 L N 0.610 121.710 121.223 -0.206 0.000 2.042 223 L HA -0.111 4.231 4.340 0.003 0.000 0.210 223 L C 2.652 179.411 176.870 -0.186 0.000 1.076 223 L CA 1.020 55.758 54.840 -0.169 0.000 0.749 223 L CB -0.615 41.348 42.059 -0.160 0.000 0.893 223 L HN 0.158 nan 8.230 nan 0.000 0.432 224 V N -0.078 119.669 119.914 -0.279 0.000 2.307 224 V HA -0.283 3.839 4.120 0.003 0.000 0.245 224 V C 2.360 178.357 176.094 -0.161 0.000 1.045 224 V CA 1.578 63.736 62.300 -0.236 0.000 1.024 224 V CB -0.375 31.247 31.823 -0.335 0.000 0.651 224 V HN 0.343 nan 8.190 nan 0.000 0.449 225 L N -0.252 120.869 121.223 -0.169 0.000 2.083 225 L HA -0.187 4.154 4.340 0.003 0.000 0.209 225 L C 2.609 179.424 176.870 -0.092 0.000 1.083 225 L CA 1.871 56.638 54.840 -0.122 0.000 0.752 225 L CB -0.959 41.025 42.059 -0.125 0.000 0.899 225 L HN 0.370 nan 8.230 nan 0.000 0.433 226 T N -0.479 114.019 114.554 -0.094 0.000 2.746 226 T HA -0.122 4.230 4.350 0.003 0.000 0.267 226 T C 1.828 176.497 174.700 -0.052 0.000 1.039 226 T CA 1.339 63.398 62.100 -0.067 0.000 1.142 226 T CB -0.465 68.364 68.868 -0.065 0.000 0.866 226 T HN 0.567 nan 8.240 nan 0.000 0.444 227 G N 1.134 109.897 108.800 -0.063 0.000 2.402 227 G HA2 -0.103 3.859 3.960 0.003 0.000 0.216 227 G HA3 -0.103 3.859 3.960 0.003 0.000 0.216 227 G C 1.532 176.409 174.900 -0.038 0.000 1.162 227 G CA 0.348 45.418 45.100 -0.049 0.000 0.777 227 G HN 0.479 nan 8.290 nan 0.000 0.539 228 I N 0.876 121.420 120.570 -0.044 0.000 2.315 228 I HA -0.145 4.027 4.170 0.003 0.000 0.248 228 I C 2.860 178.981 176.117 0.007 0.000 1.117 228 I CA 1.308 62.596 61.300 -0.020 0.000 1.404 228 I CB -0.366 37.615 38.000 -0.031 0.000 1.071 228 I HN 0.085 nan 8.210 nan 0.000 0.419 229 T N 0.753 115.300 114.554 -0.012 0.000 2.881 229 T HA -0.087 4.265 4.350 0.003 0.000 0.270 229 T C 1.881 176.608 174.700 0.045 0.000 1.068 229 T CA 1.231 63.330 62.100 -0.002 0.000 1.131 229 T CB -0.175 68.673 68.868 -0.033 0.000 0.871 229 T HN 0.467 nan 8.240 nan 0.000 0.479 230 A N 0.746 123.584 122.820 0.031 0.000 2.168 230 A HA 0.145 4.467 4.320 0.003 0.000 0.215 230 A C 1.879 179.503 177.584 0.067 0.000 1.152 230 A CA 0.630 52.693 52.037 0.043 0.000 0.716 230 A CB -0.428 18.580 19.000 0.012 0.000 0.794 230 A HN 0.332 nan 8.150 nan 0.000 0.465 231 L N -0.669 120.602 121.223 0.080 0.000 2.478 231 L HA 0.041 4.383 4.340 0.003 0.000 0.223 231 L C 0.914 177.889 176.870 0.174 0.000 1.140 231 L CA 0.467 55.373 54.840 0.110 0.000 0.842 231 L CB -1.320 40.807 42.059 0.113 0.000 0.953 231 L HN 0.536 nan 8.230 nan 0.000 0.452 232 H N 2.263 121.369 119.070 0.060 0.000 3.257 232 H HA 0.039 4.597 4.556 0.003 0.000 0.256 232 H C 0.400 175.756 175.328 0.046 0.000 0.885 232 H CA 0.103 56.184 56.048 0.056 0.000 1.406 232 H CB -0.190 29.595 29.762 0.038 0.000 1.506 232 H HN 0.158 nan 8.280 nan 0.000 0.527 233 R N 0.000 120.394 120.500 -0.177 0.000 2.786 233 R HA 0.000 4.342 4.340 0.003 0.000 0.208 233 R CA 0.000 55.981 56.100 -0.198 0.000 0.921 233 R CB 0.000 30.079 30.300 -0.369 0.000 0.687 233 R HN 0.000 nan 8.270 nan 0.000 0.535