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 1k5g_1_D DATA FIRST_RESID 8 DATA SEQUENCE QVQFKLVLVG DGGTGKTTFV KRHLTGEFEK KYVATLGVEV HPLVFHTNRG DATA SEQUENCE PIKFNVWDTA GQEKFGGLRD GYYIQAQCAI IMFDVTSRVT YKNVPNWHRD DATA SEQUENCE LVRVCENIPI VLCGNKVDIK DRKVKAKSIV FHRKKNLQYY DISAKSNYNF DATA SEQUENCE EKPFLWLARK LIGDPNLEFV AMPALAPPEV VMDPALAAQY EHDLEVAQTT DATA SEQUENCE ALPDED 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 8 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 175.906 176.000 -0.157 0.000 1.003 8 Q CA 0.000 55.736 55.803 -0.112 0.000 1.022 8 Q CB 0.000 28.689 28.738 -0.083 0.000 1.108 9 V N 3.706 123.477 119.914 -0.238 0.000 2.509 9 V HA 0.516 4.636 4.120 0.001 0.000 0.284 9 V C 0.009 175.763 176.094 -0.567 0.000 1.047 9 V CA -0.280 61.790 62.300 -0.383 0.000 0.952 9 V CB 1.739 33.294 31.823 -0.446 0.000 0.988 9 V HN 0.673 nan 8.190 nan 0.000 0.469 10 Q N 3.113 122.593 119.800 -0.533 0.000 2.337 10 Q HA 0.611 4.952 4.340 0.001 0.000 0.266 10 Q C -1.743 174.007 176.000 -0.418 0.000 1.023 10 Q CA -0.482 55.071 55.803 -0.417 0.000 0.829 10 Q CB 2.396 31.056 28.738 -0.129 0.000 1.306 10 Q HN 0.619 nan 8.270 nan 0.000 0.449 11 F N 1.227 121.239 119.950 0.103 0.000 2.529 11 F HA 0.364 4.892 4.527 0.001 0.000 0.320 11 F C 0.032 176.008 175.800 0.294 0.000 1.118 11 F CA -1.055 57.067 58.000 0.203 0.000 0.915 11 F CB 1.512 40.688 39.000 0.294 0.000 1.161 11 F HN 0.239 nan 8.300 nan 0.000 0.445 12 K N 4.309 124.954 120.400 0.410 0.000 2.263 12 K HA 0.499 4.820 4.320 0.001 0.000 0.282 12 K C -1.347 175.386 176.600 0.221 0.000 1.089 12 K CA -0.611 55.834 56.287 0.264 0.000 0.907 12 K CB 0.500 33.022 32.500 0.037 0.000 1.148 12 K HN 0.599 nan 8.250 nan 0.000 0.470 13 L N 5.196 126.606 121.223 0.311 0.000 2.296 13 L HA 0.380 4.720 4.340 0.001 0.000 0.286 13 L C -1.288 175.691 176.870 0.182 0.000 1.023 13 L CA -0.443 54.526 54.840 0.216 0.000 0.812 13 L CB 1.618 43.798 42.059 0.201 0.000 1.223 13 L HN 0.301 nan 8.230 nan 0.000 0.421 14 V N 6.355 126.336 119.914 0.112 0.000 2.364 14 V HA 0.319 4.439 4.120 0.001 0.000 0.272 14 V C -0.079 176.085 176.094 0.116 0.000 1.036 14 V CA -0.473 61.912 62.300 0.142 0.000 0.880 14 V CB 1.097 33.024 31.823 0.174 0.000 0.991 14 V HN 0.719 nan 8.190 nan 0.000 0.460 15 L N 7.370 128.663 121.223 0.118 0.000 2.264 15 L HA 0.733 5.074 4.340 0.001 0.000 0.289 15 L C -0.400 176.452 176.870 -0.030 0.000 1.044 15 L CA 0.405 55.270 54.840 0.042 0.000 0.807 15 L CB 1.404 43.520 42.059 0.095 0.000 1.192 15 L HN 0.459 nan 8.230 nan 0.000 0.425 16 V N 4.615 124.453 119.914 -0.127 0.000 3.130 16 V HA 1.046 5.166 4.120 0.001 0.000 0.310 16 V C -0.128 175.587 176.094 -0.633 0.000 1.158 16 V CA 0.319 62.401 62.300 -0.362 0.000 1.029 16 V CB 2.093 33.779 31.823 -0.228 0.000 1.057 16 V HN 1.086 nan 8.190 nan 0.000 0.436 17 G N 2.434 110.468 108.800 -1.276 0.000 2.353 17 G HA2 0.249 4.210 3.960 0.001 0.000 0.308 17 G HA3 0.249 4.210 3.960 0.001 0.000 0.308 17 G C -1.710 172.935 174.900 -0.424 0.000 1.418 17 G CA -0.718 43.753 45.100 -1.047 0.000 0.966 17 G HN 0.738 nan 8.290 nan 0.000 0.638 18 D N -0.242 120.280 120.400 0.202 0.000 2.419 18 D HA 0.454 5.095 4.640 0.001 0.000 0.236 18 D C 1.281 177.681 176.300 0.167 0.000 1.165 18 D CA 1.490 55.716 54.000 0.375 0.000 0.882 18 D CB 0.762 41.790 40.800 0.379 0.000 1.201 18 D HN 0.732 nan 8.370 nan 0.000 0.443 19 G N -0.225 108.685 108.800 0.184 0.000 2.491 19 G HA2 0.417 4.378 3.960 0.001 0.000 0.242 19 G HA3 0.417 4.378 3.960 0.001 0.000 0.242 19 G C 0.901 175.829 174.900 0.047 0.000 1.266 19 G CA -0.113 45.073 45.100 0.143 0.000 0.844 19 G HN 0.846 nan 8.290 nan 0.000 0.571 20 G N 0.515 109.277 108.800 -0.064 0.000 2.160 20 G HA2 -0.228 3.733 3.960 0.001 0.000 0.251 20 G HA3 -0.228 3.733 3.960 0.001 0.000 0.251 20 G C 1.029 175.792 174.900 -0.228 0.000 1.008 20 G CA 1.420 46.249 45.100 -0.452 0.000 0.724 20 G HN 1.637 nan 8.290 nan 0.000 0.514 21 T N -4.165 110.335 114.554 -0.089 0.000 3.033 21 T HA 0.484 4.834 4.350 0.001 0.000 0.248 21 T C 2.016 176.688 174.700 -0.047 0.000 1.040 21 T CA 1.709 63.777 62.100 -0.053 0.000 1.133 21 T CB 0.687 69.549 68.868 -0.011 0.000 0.895 21 T HN 1.899 nan 8.240 nan 0.000 0.465 22 G N 0.677 109.469 108.800 -0.013 0.000 2.870 22 G HA2 -0.082 3.879 3.960 0.001 0.000 0.216 22 G HA3 -0.082 3.879 3.960 0.001 0.000 0.216 22 G C 0.810 175.779 174.900 0.115 0.000 0.973 22 G CA 0.187 45.319 45.100 0.052 0.000 0.807 22 G HN 0.385 nan 8.290 nan 0.000 0.573 23 K N 0.667 121.109 120.400 0.070 0.000 2.015 23 K HA -0.206 4.115 4.320 0.001 0.000 0.220 23 K C 2.802 179.527 176.600 0.209 0.000 1.055 23 K CA 2.663 59.020 56.287 0.117 0.000 0.951 23 K CB -0.504 32.025 32.500 0.048 0.000 0.725 23 K HN 0.493 nan 8.250 nan 0.000 0.449 24 T N -0.468 114.177 114.554 0.151 0.000 2.674 24 T HA -0.146 4.204 4.350 0.001 0.000 0.265 24 T C 2.096 176.864 174.700 0.113 0.000 1.039 24 T CA 1.897 64.073 62.100 0.126 0.000 1.150 24 T CB -1.039 67.889 68.868 0.099 0.000 0.864 24 T HN 0.158 nan 8.240 nan 0.000 0.427 25 T N 2.022 116.644 114.554 0.112 0.000 2.620 25 T HA -0.178 4.173 4.350 0.001 0.000 0.267 25 T C 1.403 176.217 174.700 0.191 0.000 1.044 25 T CA 1.849 64.006 62.100 0.096 0.000 1.161 25 T CB -0.822 68.111 68.868 0.107 0.000 0.862 25 T HN 0.382 nan 8.240 nan 0.000 0.438 26 F N 1.876 121.908 119.950 0.137 0.000 2.043 26 F HA -0.175 4.353 4.527 0.001 0.000 0.297 26 F C 2.354 178.321 175.800 0.278 0.000 1.121 26 F CA 1.072 59.206 58.000 0.224 0.000 1.199 26 F CB -0.858 38.254 39.000 0.187 0.000 0.968 26 F HN -0.060 nan 8.300 nan 0.000 0.478 27 V N 0.475 120.483 119.914 0.157 0.000 2.332 27 V HA -0.329 3.791 4.120 0.001 0.000 0.248 27 V C 2.420 178.471 176.094 -0.072 0.000 1.055 27 V CA 2.267 64.586 62.300 0.031 0.000 1.038 27 V CB -0.830 31.071 31.823 0.130 0.000 0.651 27 V HN 0.269 nan 8.190 nan 0.000 0.450 28 K N 0.898 121.252 120.400 -0.076 0.000 1.969 28 K HA -0.238 4.083 4.320 0.001 0.000 0.216 28 K C 2.292 178.845 176.600 -0.078 0.000 1.048 28 K CA 2.216 58.431 56.287 -0.120 0.000 0.948 28 K CB -0.579 31.867 32.500 -0.089 0.000 0.726 28 K HN 0.337 nan 8.250 nan 0.000 0.442 29 R N -0.608 119.871 120.500 -0.036 0.000 2.140 29 R HA -0.243 4.098 4.340 0.001 0.000 0.250 29 R C 1.902 178.147 176.300 -0.091 0.000 1.150 29 R CA 2.303 58.372 56.100 -0.051 0.000 0.966 29 R CB -0.689 29.600 30.300 -0.019 0.000 0.869 29 R HN 0.465 nan 8.270 nan 0.000 0.445 30 H N -1.051 117.938 119.070 -0.134 0.000 2.561 30 H HA -0.008 4.548 4.556 0.001 0.000 0.278 30 H C 0.312 175.536 175.328 -0.173 0.000 1.014 30 H CA 1.341 57.308 56.048 -0.136 0.000 1.211 30 H CB 0.337 29.928 29.762 -0.286 0.000 1.365 30 H HN 0.308 nan 8.280 nan 0.000 0.594 31 L N -4.425 116.757 121.223 -0.067 0.000 3.259 31 L HA 0.437 4.777 4.340 0.001 0.000 0.292 31 L C 0.712 177.529 176.870 -0.088 0.000 1.219 31 L CA 0.002 54.783 54.840 -0.098 0.000 1.035 31 L CB 0.211 42.205 42.059 -0.108 0.000 1.424 31 L HN -0.135 nan 8.230 nan 0.000 0.603 32 T N -1.455 113.049 114.554 -0.083 0.000 3.151 32 T HA 0.436 4.787 4.350 0.001 0.000 0.257 32 T C 1.299 175.958 174.700 -0.069 0.000 0.872 32 T CA 0.531 62.588 62.100 -0.070 0.000 0.873 32 T CB 0.907 69.735 68.868 -0.067 0.000 1.272 32 T HN 0.382 nan 8.240 nan 0.000 0.543 33 G N 2.696 111.447 108.800 -0.082 0.000 2.225 33 G HA2 -0.261 3.700 3.960 0.001 0.000 0.254 33 G HA3 -0.261 3.700 3.960 0.001 0.000 0.254 33 G C -0.017 174.843 174.900 -0.066 0.000 0.988 33 G CA 0.365 45.405 45.100 -0.099 0.000 0.625 33 G HN 0.731 nan 8.290 nan 0.000 0.527 34 E N -0.195 119.982 120.200 -0.038 0.000 2.383 34 E HA 0.477 4.828 4.350 0.001 0.000 0.264 34 E C -0.339 176.296 176.600 0.059 0.000 1.050 34 E CA -0.749 55.650 56.400 -0.001 0.000 0.896 34 E CB 0.789 30.473 29.700 -0.026 0.000 0.982 34 E HN 0.412 nan 8.360 nan 0.000 0.424 35 F N 2.522 122.435 119.950 -0.061 0.000 2.329 35 F HA 0.215 4.743 4.527 0.001 0.000 0.362 35 F C -0.244 175.544 175.800 -0.020 0.000 1.113 35 F CA -1.449 56.524 58.000 -0.044 0.000 1.212 35 F CB 0.409 39.381 39.000 -0.047 0.000 1.509 35 F HN 0.485 nan 8.300 nan 0.000 0.546 36 E N 4.780 124.729 120.200 -0.417 0.000 2.341 36 E HA -0.048 4.303 4.350 0.001 0.000 0.256 36 E C 0.788 176.954 176.600 -0.722 0.000 1.125 36 E CA 0.341 56.492 56.400 -0.414 0.000 0.939 36 E CB 0.336 29.905 29.700 -0.218 0.000 0.991 36 E HN 0.757 nan 8.360 nan 0.000 0.458 37 K N 2.984 123.021 120.400 -0.605 0.000 2.400 37 K HA 0.104 4.424 4.320 0.001 0.000 0.194 37 K C 0.199 176.686 176.600 -0.187 0.000 1.033 37 K CA 0.069 56.066 56.287 -0.483 0.000 1.021 37 K CB 0.324 32.698 32.500 -0.209 0.000 0.808 37 K HN 0.015 nan 8.250 nan 0.000 0.505 38 K N 1.774 122.095 120.400 -0.132 0.000 2.234 38 K HA 0.058 4.379 4.320 0.001 0.000 0.282 38 K C -1.010 175.618 176.600 0.047 0.000 1.039 38 K CA -0.668 55.602 56.287 -0.029 0.000 0.928 38 K CB 0.630 33.109 32.500 -0.036 0.000 1.039 38 K HN 0.039 nan 8.250 nan 0.000 0.470 39 Y N 3.404 123.670 120.300 -0.058 0.000 2.556 39 Y HA 0.182 4.733 4.550 0.001 0.000 0.352 39 Y C -0.725 175.160 175.900 -0.024 0.000 1.006 39 Y CA -0.866 57.212 58.100 -0.037 0.000 1.277 39 Y CB 0.334 38.785 38.460 -0.015 0.000 1.136 39 Y HN 0.153 nan 8.280 nan 0.000 0.523 40 V N 7.208 127.080 119.914 -0.070 0.000 2.305 40 V HA 0.483 4.603 4.120 0.001 0.000 0.275 40 V C 0.145 176.117 176.094 -0.203 0.000 1.020 40 V CA -0.965 61.198 62.300 -0.228 0.000 0.811 40 V CB 0.482 32.247 31.823 -0.097 0.000 1.031 40 V HN 1.014 nan 8.190 nan 0.000 0.439 41 A N 3.752 126.323 122.820 -0.414 0.000 2.608 41 A HA 0.132 4.453 4.320 0.001 0.000 0.239 41 A C 0.840 178.398 177.584 -0.044 0.000 1.018 41 A CA 0.656 52.590 52.037 -0.171 0.000 0.766 41 A CB -0.179 18.705 19.000 -0.193 0.000 0.928 41 A HN 0.750 nan 8.150 nan 0.000 0.512 42 T N 5.107 119.678 114.554 0.028 0.000 2.987 42 T HA 0.331 4.682 4.350 0.001 0.000 0.288 42 T C 0.142 174.850 174.700 0.013 0.000 0.981 42 T CA -0.102 62.013 62.100 0.025 0.000 1.031 42 T CB -0.660 68.235 68.868 0.044 0.000 0.976 42 T HN 0.402 nan 8.240 nan 0.000 0.612 43 L N 3.692 124.915 121.223 -0.000 0.000 2.513 43 L HA 0.354 4.694 4.340 0.001 0.000 0.272 43 L C 1.529 178.407 176.870 0.013 0.000 1.187 43 L CA 1.302 56.147 54.840 0.009 0.000 0.895 43 L CB -0.623 41.436 42.059 -0.000 0.000 1.147 43 L HN 0.869 nan 8.230 nan 0.000 0.483 44 G N 2.839 111.667 108.800 0.048 0.000 2.687 44 G HA2 -0.248 3.712 3.960 0.001 0.000 0.303 44 G HA3 -0.248 3.712 3.960 0.001 0.000 0.303 44 G C -0.159 174.738 174.900 -0.004 0.000 1.209 44 G CA 0.152 45.304 45.100 0.088 0.000 0.968 44 G HN 0.951 nan 8.290 nan 0.000 0.549 45 V N 0.997 120.859 119.914 -0.086 0.000 2.817 45 V HA 0.657 4.778 4.120 0.001 0.000 0.303 45 V C -1.394 174.549 176.094 -0.251 0.000 1.151 45 V CA -0.259 61.889 62.300 -0.254 0.000 0.929 45 V CB 1.822 33.357 31.823 -0.480 0.000 1.030 45 V HN 0.785 nan 8.190 nan 0.000 0.427 46 E N 4.504 124.541 120.200 -0.271 0.000 2.155 46 E HA 0.503 4.854 4.350 0.001 0.000 0.264 46 E C -1.148 175.111 176.600 -0.567 0.000 0.886 46 E CA -0.626 55.535 56.400 -0.399 0.000 0.752 46 E CB 2.330 31.829 29.700 -0.334 0.000 1.133 46 E HN 0.550 nan 8.360 nan 0.000 0.414 47 V N 5.238 124.770 119.914 -0.636 0.000 2.389 47 V HA 0.106 4.227 4.120 0.001 0.000 0.264 47 V C -0.181 175.633 176.094 -0.466 0.000 1.049 47 V CA -0.352 61.591 62.300 -0.595 0.000 0.932 47 V CB 0.077 31.447 31.823 -0.755 0.000 1.011 47 V HN 0.593 nan 8.190 nan 0.000 0.475 48 H N 6.599 125.633 119.070 -0.059 0.000 2.481 48 H HA 0.438 4.995 4.556 0.001 0.000 0.333 48 H C -2.509 172.837 175.328 0.031 0.000 1.066 48 H CA -2.071 53.967 56.048 -0.016 0.000 1.209 48 H CB 2.376 32.141 29.762 0.005 0.000 1.445 48 H HN 0.411 nan 8.280 nan 0.000 0.488 49 P HA 0.352 nan 4.420 nan 0.000 0.298 49 P C -0.727 176.580 177.300 0.012 0.000 1.314 49 P CA -0.603 62.549 63.100 0.087 0.000 0.854 49 P CB 1.887 33.614 31.700 0.045 0.000 1.019 50 L N 3.206 124.419 121.223 -0.016 0.000 2.386 50 L HA 0.602 4.943 4.340 0.001 0.000 0.271 50 L C 0.270 176.966 176.870 -0.290 0.000 0.993 50 L CA -1.280 53.421 54.840 -0.232 0.000 0.819 50 L CB 2.317 44.139 42.059 -0.396 0.000 1.294 50 L HN 0.193 nan 8.230 nan 0.000 0.414 51 V N -1.023 118.637 119.914 -0.423 0.000 2.581 51 V HA 0.675 4.796 4.120 0.001 0.000 0.303 51 V C -0.934 174.828 176.094 -0.553 0.000 1.041 51 V CA -0.611 61.477 62.300 -0.353 0.000 0.907 51 V CB 1.860 33.556 31.823 -0.210 0.000 0.994 51 V HN 0.470 nan 8.190 nan 0.000 0.442 52 F N 0.948 120.848 119.950 -0.083 0.000 2.576 52 F HA 0.677 5.205 4.527 0.001 0.000 0.313 52 F C -0.166 175.612 175.800 -0.037 0.000 1.078 52 F CA -0.577 57.438 58.000 0.025 0.000 0.921 52 F CB 2.130 41.253 39.000 0.206 0.000 1.232 52 F HN 0.616 nan 8.300 nan 0.000 0.459 53 H N -0.219 119.074 119.070 0.370 0.000 2.459 53 H HA 0.588 5.145 4.556 0.001 0.000 0.332 53 H C 0.045 175.551 175.328 0.296 0.000 1.094 53 H CA -0.484 55.713 56.048 0.249 0.000 1.224 53 H CB 1.589 31.441 29.762 0.151 0.000 1.449 53 H HN 0.655 nan 8.280 nan 0.000 0.484 54 T N -0.840 113.861 114.554 0.246 0.000 2.883 54 T HA 0.139 4.490 4.350 0.001 0.000 0.284 54 T C 1.153 175.916 174.700 0.105 0.000 1.041 54 T CA -1.022 61.170 62.100 0.152 0.000 1.007 54 T CB 1.082 69.986 68.868 0.061 0.000 1.220 54 T HN 0.699 nan 8.240 nan 0.000 0.552 55 N N 0.083 118.816 118.700 0.055 0.000 2.573 55 N HA -0.078 4.663 4.740 0.001 0.000 0.187 55 N C 0.888 176.418 175.510 0.033 0.000 1.107 55 N CA 0.264 53.339 53.050 0.042 0.000 0.918 55 N CB -0.083 38.415 38.487 0.019 0.000 0.966 55 N HN 0.573 nan 8.380 nan 0.000 0.448 56 R N 0.185 120.703 120.500 0.030 0.000 2.652 56 R HA 0.307 4.648 4.340 0.001 0.000 0.372 56 R C 0.218 176.532 176.300 0.023 0.000 1.104 56 R CA 0.203 56.316 56.100 0.022 0.000 1.072 56 R CB 0.750 31.058 30.300 0.013 0.000 1.367 56 R HN 0.299 nan 8.270 nan 0.000 0.577 57 G N 1.780 110.604 108.800 0.039 0.000 2.661 57 G HA2 -0.165 3.796 3.960 0.001 0.000 0.685 57 G HA3 -0.165 3.796 3.960 0.001 0.000 0.685 57 G C -3.029 171.863 174.900 -0.014 0.000 1.298 57 G CA -1.203 43.913 45.100 0.026 0.000 0.855 57 G HN 0.003 nan 8.290 nan 0.000 0.560 58 P HA 0.593 nan 4.420 nan 0.000 0.285 58 P C 0.007 177.175 177.300 -0.220 0.000 1.259 58 P CA -0.325 62.587 63.100 -0.315 0.000 0.794 58 P CB 1.117 32.510 31.700 -0.512 0.000 0.940 59 I N -0.824 119.626 120.570 -0.200 0.000 2.740 59 I HA 0.658 4.829 4.170 0.001 0.000 0.303 59 I C -0.659 175.297 176.117 -0.269 0.000 1.044 59 I CA -1.436 59.715 61.300 -0.248 0.000 1.064 59 I CB 2.929 40.820 38.000 -0.182 0.000 1.249 59 I HN 0.161 nan 8.210 nan 0.000 0.433 60 K N 4.707 124.900 120.400 -0.344 0.000 2.450 60 K HA 0.499 4.820 4.320 0.001 0.000 0.257 60 K C -1.859 174.680 176.600 -0.101 0.000 0.953 60 K CA -0.444 55.720 56.287 -0.205 0.000 0.844 60 K CB 1.231 33.647 32.500 -0.140 0.000 1.103 60 K HN 0.606 nan 8.250 nan 0.000 0.429 61 F N 3.034 123.101 119.950 0.195 0.000 2.420 61 F HA 0.238 4.765 4.527 0.001 0.000 0.352 61 F C 0.767 176.715 175.800 0.247 0.000 1.108 61 F CA -0.773 57.425 58.000 0.331 0.000 1.162 61 F CB 0.935 40.218 39.000 0.473 0.000 1.118 61 F HN 0.435 nan 8.300 nan 0.000 0.510 62 N N 3.833 122.830 118.700 0.496 0.000 2.918 62 N HA 0.112 4.853 4.740 0.001 0.000 0.247 62 N C -0.745 175.079 175.510 0.524 0.000 1.117 62 N CA -0.113 53.184 53.050 0.412 0.000 1.005 62 N CB 1.056 39.790 38.487 0.411 0.000 1.297 62 N HN 0.224 nan 8.380 nan 0.000 0.513 63 V N 2.220 122.399 119.914 0.441 0.000 2.434 63 V HA -0.101 4.020 4.120 0.001 0.000 0.281 63 V C 0.096 176.434 176.094 0.406 0.000 1.005 63 V CA -0.093 62.466 62.300 0.430 0.000 1.089 63 V CB -0.457 31.602 31.823 0.393 0.000 0.978 63 V HN 0.450 nan 8.190 nan 0.000 0.474 64 W N 3.926 125.287 121.300 0.102 0.000 2.318 64 W HA 0.285 4.946 4.660 0.001 0.000 0.362 64 W C 0.576 177.067 176.519 -0.045 0.000 0.978 64 W CA -1.039 56.306 57.345 0.001 0.000 1.509 64 W CB 0.103 29.559 29.460 -0.007 0.000 1.437 64 W HN 0.517 nan 8.180 nan 0.000 0.361 65 D N 2.622 123.091 120.400 0.116 0.000 2.371 65 D HA 0.047 4.688 4.640 0.001 0.000 0.256 65 D C 0.479 176.733 176.300 -0.077 0.000 1.193 65 D CA 0.479 54.522 54.000 0.073 0.000 0.881 65 D CB 0.985 41.881 40.800 0.159 0.000 1.143 65 D HN 0.313 nan 8.370 nan 0.000 0.473 66 T N 0.262 114.749 114.554 -0.113 0.000 2.937 66 T HA 0.719 5.070 4.350 0.001 0.000 0.283 66 T C -0.223 174.422 174.700 -0.091 0.000 1.012 66 T CA -0.986 60.978 62.100 -0.225 0.000 0.997 66 T CB 1.542 70.262 68.868 -0.247 0.000 1.136 66 T HN 0.316 nan 8.240 nan 0.000 0.551 67 A N 0.217 123.023 122.820 -0.024 0.000 2.260 67 A HA 0.641 4.962 4.320 0.001 0.000 0.308 67 A C 1.267 178.918 177.584 0.112 0.000 1.254 67 A CA -0.437 51.634 52.037 0.057 0.000 0.874 67 A CB 0.012 19.064 19.000 0.086 0.000 1.153 67 A HN 1.226 nan 8.150 nan 0.000 0.527 68 G N 1.063 109.927 108.800 0.107 0.000 3.094 68 G HA2 0.184 4.145 3.960 0.001 0.000 0.208 68 G HA3 0.184 4.145 3.960 0.001 0.000 0.208 68 G C 0.765 175.825 174.900 0.267 0.000 1.189 68 G CA 0.359 45.583 45.100 0.207 0.000 0.856 68 G HN 0.698 nan 8.290 nan 0.000 0.510 69 Q N 0.124 120.034 119.800 0.183 0.000 2.387 69 Q HA 0.126 4.467 4.340 0.001 0.000 0.208 69 Q C 0.833 176.862 176.000 0.048 0.000 0.935 69 Q CA 0.009 55.877 55.803 0.109 0.000 0.891 69 Q CB 0.166 28.953 28.738 0.083 0.000 1.007 69 Q HN 0.537 nan 8.270 nan 0.000 0.548 70 E N 2.185 122.438 120.200 0.089 0.000 3.072 70 E HA -0.125 4.226 4.350 0.001 0.000 0.241 70 E C -0.618 175.914 176.600 -0.112 0.000 0.962 70 E CA 0.381 56.810 56.400 0.048 0.000 0.955 70 E CB 0.092 29.885 29.700 0.154 0.000 0.899 70 E HN 0.076 nan 8.360 nan 0.000 0.547 71 K N 2.991 123.265 120.400 -0.211 0.000 2.485 71 K HA -0.002 4.318 4.320 0.001 0.000 0.277 71 K C -0.195 176.180 176.600 -0.374 0.000 0.990 71 K CA -0.077 55.938 56.287 -0.453 0.000 0.994 71 K CB 0.265 32.649 32.500 -0.194 0.000 0.906 71 K HN 0.242 nan 8.250 nan 0.000 0.488 72 F N 0.887 120.779 119.950 -0.096 0.000 2.563 72 F HA 0.343 4.870 4.527 0.001 0.000 0.363 72 F C 1.277 177.084 175.800 0.012 0.000 1.123 72 F CA -0.049 57.928 58.000 -0.038 0.000 1.307 72 F CB 0.166 39.052 39.000 -0.189 0.000 1.115 72 F HN 0.613 nan 8.300 nan 0.000 0.592 73 G N 0.599 109.547 108.800 0.247 0.000 2.317 73 G HA2 0.383 4.344 3.960 0.001 0.000 0.293 73 G HA3 0.383 4.344 3.960 0.001 0.000 0.293 73 G C 0.415 175.395 174.900 0.134 0.000 1.287 73 G CA -0.364 44.828 45.100 0.152 0.000 0.850 73 G HN 0.863 nan 8.290 nan 0.000 0.515 74 G N -0.556 108.292 108.800 0.080 0.000 2.471 74 G HA2 0.068 4.029 3.960 0.001 0.000 0.219 74 G HA3 0.068 4.029 3.960 0.001 0.000 0.219 74 G C 1.692 176.597 174.900 0.009 0.000 1.125 74 G CA 0.911 46.046 45.100 0.058 0.000 0.775 74 G HN 0.514 nan 8.290 nan 0.000 0.548 75 L N -0.654 120.565 121.223 -0.006 0.000 2.450 75 L HA 0.024 4.365 4.340 0.001 0.000 0.224 75 L C 2.856 179.626 176.870 -0.166 0.000 1.149 75 L CA 0.613 55.418 54.840 -0.060 0.000 0.816 75 L CB -0.095 41.941 42.059 -0.037 0.000 0.932 75 L HN 0.187 nan 8.230 nan 0.000 0.449 76 R N -0.848 119.556 120.500 -0.162 0.000 2.265 76 R HA -0.047 4.294 4.340 0.001 0.000 0.194 76 R C 1.488 177.465 176.300 -0.538 0.000 0.931 76 R CA 0.048 55.883 56.100 -0.441 0.000 1.032 76 R CB 0.177 30.363 30.300 -0.190 0.000 0.980 76 R HN 0.171 nan 8.270 nan 0.000 0.497 77 D N 0.134 120.437 120.400 -0.161 0.000 2.248 77 D HA -0.225 4.416 4.640 0.001 0.000 0.191 77 D C 1.727 177.952 176.300 -0.125 0.000 1.013 77 D CA 1.823 55.806 54.000 -0.029 0.000 0.883 77 D CB -0.524 40.288 40.800 0.020 0.000 0.915 77 D HN 0.423 nan 8.370 nan 0.000 0.448 78 G N -0.357 108.317 108.800 -0.210 0.000 2.513 78 G HA2 -0.333 3.628 3.960 0.001 0.000 0.219 78 G HA3 -0.333 3.628 3.960 0.001 0.000 0.219 78 G C 1.302 176.197 174.900 -0.009 0.000 1.160 78 G CA 1.314 46.359 45.100 -0.092 0.000 0.767 78 G HN 0.270 nan 8.290 nan 0.000 0.571 79 Y N 0.081 120.296 120.300 -0.143 0.000 2.114 79 Y HA -0.064 4.487 4.550 0.001 0.000 0.284 79 Y C 2.725 178.442 175.900 -0.305 0.000 1.143 79 Y CA 0.607 58.587 58.100 -0.200 0.000 1.135 79 Y CB -1.445 36.872 38.460 -0.238 0.000 0.980 79 Y HN 0.386 nan 8.280 nan 0.000 0.499 80 Y N -0.323 120.030 120.300 0.088 0.000 2.128 80 Y HA -0.179 4.372 4.550 0.001 0.000 0.284 80 Y C 1.498 177.350 175.900 -0.080 0.000 1.154 80 Y CA -0.294 57.807 58.100 0.002 0.000 1.149 80 Y CB -0.389 38.099 38.460 0.047 0.000 0.976 80 Y HN -0.072 nan 8.280 nan 0.000 0.505 81 I N 2.139 122.757 120.570 0.080 0.000 3.115 81 I HA -0.347 3.824 4.170 0.001 0.000 0.315 81 I C 1.184 177.269 176.117 -0.054 0.000 1.211 81 I CA 1.053 62.361 61.300 0.013 0.000 1.453 81 I CB 0.080 38.083 38.000 0.004 0.000 1.307 81 I HN 0.591 nan 8.210 nan 0.000 0.568 82 Q N 1.461 121.251 119.800 -0.017 0.000 2.344 82 Q HA -0.286 4.055 4.340 0.001 0.000 0.241 82 Q C 0.437 176.415 176.000 -0.036 0.000 0.966 82 Q CA 0.889 56.683 55.803 -0.016 0.000 1.143 82 Q CB -0.872 27.864 28.738 -0.003 0.000 1.684 82 Q HN 0.753 nan 8.270 nan 0.000 0.552 83 A N 0.244 123.030 122.820 -0.055 0.000 2.346 83 A HA 0.177 4.498 4.320 0.001 0.000 0.255 83 A C 0.796 178.394 177.584 0.024 0.000 1.113 83 A CA 0.512 52.518 52.037 -0.052 0.000 0.798 83 A CB 0.372 19.354 19.000 -0.030 0.000 1.073 83 A HN 0.423 nan 8.150 nan 0.000 0.502 84 Q N -1.702 118.135 119.800 0.062 0.000 2.040 84 Q HA 0.295 4.636 4.340 0.001 0.000 0.212 84 Q C -0.688 175.342 176.000 0.051 0.000 0.766 84 Q CA 0.342 56.188 55.803 0.071 0.000 0.967 84 Q CB 0.788 29.606 28.738 0.134 0.000 1.202 84 Q HN 1.025 nan 8.270 nan 0.000 0.446 85 C N -3.012 116.328 119.300 0.066 0.000 3.037 85 C HA 0.933 5.393 4.460 0.001 0.000 0.335 85 C C -1.466 173.560 174.990 0.060 0.000 1.333 85 C CA -0.650 58.407 59.018 0.064 0.000 1.211 85 C CB 0.897 28.678 27.740 0.068 0.000 1.377 85 C HN 0.267 nan 8.230 nan 0.000 0.451 86 A N 0.138 122.984 122.820 0.043 0.000 2.566 86 A HA 0.881 5.202 4.320 0.001 0.000 0.290 86 A C -1.883 175.693 177.584 -0.014 0.000 1.071 86 A CA -0.519 51.537 52.037 0.030 0.000 0.658 86 A CB 0.686 19.718 19.000 0.054 0.000 1.285 86 A HN 1.507 nan 8.150 nan 0.000 0.427 87 I N 0.918 121.463 120.570 -0.041 0.000 2.534 87 I HA 0.431 4.601 4.170 0.001 0.000 0.288 87 I C -1.016 175.058 176.117 -0.072 0.000 1.077 87 I CA -0.289 60.949 61.300 -0.103 0.000 1.051 87 I CB 1.912 39.782 38.000 -0.218 0.000 1.234 87 I HN 0.502 nan 8.210 nan 0.000 0.425 88 I N 6.177 126.729 120.570 -0.030 0.000 2.354 88 I HA 0.475 4.645 4.170 0.001 0.000 0.292 88 I C -0.309 175.808 176.117 -0.001 0.000 0.989 88 I CA -0.380 60.922 61.300 0.004 0.000 1.188 88 I CB 1.824 39.909 38.000 0.141 0.000 1.342 88 I HN 0.535 nan 8.210 nan 0.000 0.457 89 M N 7.712 127.282 119.600 -0.050 0.000 2.602 89 M HA 0.644 5.125 4.480 0.001 0.000 0.312 89 M C -1.609 174.763 176.300 0.121 0.000 1.181 89 M CA -0.542 54.730 55.300 -0.046 0.000 0.910 89 M CB 2.127 34.628 32.600 -0.166 0.000 1.723 89 M HN 0.517 nan 8.290 nan 0.000 0.459 90 F N 0.320 120.264 119.950 -0.010 0.000 2.645 90 F HA 0.594 5.122 4.527 0.001 0.000 0.310 90 F C -1.562 174.250 175.800 0.021 0.000 1.102 90 F CA -1.197 56.834 58.000 0.051 0.000 0.952 90 F CB 0.897 39.984 39.000 0.146 0.000 1.326 90 F HN 0.453 nan 8.300 nan 0.000 0.456 91 D N 1.859 122.322 120.400 0.105 0.000 2.313 91 D HA 0.212 4.853 4.640 0.001 0.000 0.239 91 D C 0.875 177.213 176.300 0.063 0.000 1.142 91 D CA -0.215 53.771 54.000 -0.023 0.000 0.847 91 D CB 1.888 42.705 40.800 0.028 0.000 1.082 91 D HN 0.493 nan 8.370 nan 0.000 0.480 92 V N 3.484 123.325 119.914 -0.122 0.000 2.944 92 V HA -0.216 3.904 4.120 0.001 0.000 0.265 92 V C 2.056 178.175 176.094 0.042 0.000 1.125 92 V CA 2.474 64.766 62.300 -0.014 0.000 1.145 92 V CB -0.777 30.976 31.823 -0.117 0.000 0.725 92 V HN 0.818 nan 8.190 nan 0.000 0.510 93 T N -4.506 110.069 114.554 0.034 0.000 3.105 93 T HA 0.161 4.512 4.350 0.001 0.000 0.253 93 T C 0.696 175.435 174.700 0.064 0.000 1.047 93 T CA 0.493 62.615 62.100 0.037 0.000 0.944 93 T CB 0.361 69.238 68.868 0.015 0.000 1.016 93 T HN 0.272 nan 8.240 nan 0.000 0.544 94 S N 0.870 116.636 115.700 0.110 0.000 2.653 94 S HA 0.413 4.883 4.470 0.001 0.000 0.272 94 S C 0.993 175.695 174.600 0.169 0.000 1.221 94 S CA -0.908 57.365 58.200 0.123 0.000 1.149 94 S CB 1.088 64.361 63.200 0.121 0.000 1.029 94 S HN 0.451 nan 8.310 nan 0.000 0.481 95 R N 3.605 124.184 120.500 0.132 0.000 2.083 95 R HA -0.073 4.267 4.340 0.001 0.000 0.237 95 R C 1.509 177.887 176.300 0.130 0.000 1.137 95 R CA 2.308 58.497 56.100 0.148 0.000 0.951 95 R CB -0.696 29.664 30.300 0.099 0.000 0.851 95 R HN 0.589 nan 8.270 nan 0.000 0.434 96 V N 0.160 120.131 119.914 0.094 0.000 2.380 96 V HA -0.293 3.828 4.120 0.001 0.000 0.251 96 V C 2.331 178.486 176.094 0.101 0.000 1.063 96 V CA 2.384 64.728 62.300 0.073 0.000 1.055 96 V CB -0.740 31.126 31.823 0.071 0.000 0.657 96 V HN 0.556 nan 8.190 nan 0.000 0.455 97 T N -1.697 112.955 114.554 0.164 0.000 2.951 97 T HA -0.174 4.177 4.350 0.001 0.000 0.268 97 T C 1.681 176.526 174.700 0.242 0.000 1.073 97 T CA 1.413 63.652 62.100 0.232 0.000 1.134 97 T CB -0.179 68.854 68.868 0.275 0.000 0.884 97 T HN 0.655 nan 8.240 nan 0.000 0.479 98 Y N 1.497 121.784 120.300 -0.022 0.000 2.243 98 Y HA 0.215 4.766 4.550 0.001 0.000 0.293 98 Y C 2.087 177.793 175.900 -0.324 0.000 1.124 98 Y CA 1.178 59.025 58.100 -0.422 0.000 1.159 98 Y CB -0.403 37.733 38.460 -0.540 0.000 1.008 98 Y HN -0.021 nan 8.280 nan 0.000 0.527 99 K N 0.836 121.027 120.400 -0.347 0.000 2.286 99 K HA -0.175 4.145 4.320 0.001 0.000 0.203 99 K C 1.436 177.832 176.600 -0.340 0.000 1.045 99 K CA 1.568 57.609 56.287 -0.410 0.000 0.935 99 K CB -0.328 32.053 32.500 -0.197 0.000 0.737 99 K HN 0.380 nan 8.250 nan 0.000 0.460 100 N N -1.103 117.486 118.700 -0.186 0.000 2.424 100 N HA -0.021 4.720 4.740 0.001 0.000 0.178 100 N C 1.084 176.511 175.510 -0.139 0.000 1.060 100 N CA 0.222 53.199 53.050 -0.121 0.000 0.901 100 N CB 0.306 38.854 38.487 0.102 0.000 0.979 100 N HN -0.127 nan 8.380 nan 0.000 0.451 101 V N 1.821 121.625 119.914 -0.183 0.000 2.250 101 V HA -0.238 3.883 4.120 0.001 0.000 0.250 101 V C -0.636 175.239 176.094 -0.366 0.000 1.060 101 V CA 1.994 64.193 62.300 -0.168 0.000 1.030 101 V CB -1.405 30.162 31.823 -0.426 0.000 0.643 101 V HN 0.251 nan 8.190 nan 0.000 0.445 102 P HA -0.152 nan 4.420 nan 0.000 0.216 102 P C 1.444 178.583 177.300 -0.268 0.000 1.157 102 P CA 1.687 64.430 63.100 -0.595 0.000 0.880 102 P CB -0.172 31.233 31.700 -0.491 0.000 0.791 103 N N -1.976 116.449 118.700 -0.459 0.000 2.142 103 N HA -0.148 4.593 4.740 0.001 0.000 0.186 103 N C 1.822 176.981 175.510 -0.585 0.000 1.023 103 N CA 1.180 53.769 53.050 -0.768 0.000 0.852 103 N CB -0.682 36.899 38.487 -1.510 0.000 0.998 103 N HN 0.317 nan 8.380 nan 0.000 0.424 104 W N 1.111 122.333 121.300 -0.130 0.000 2.354 104 W HA -0.095 4.566 4.660 0.001 0.000 0.315 104 W C 1.521 178.056 176.519 0.026 0.000 1.206 104 W CA 0.417 57.821 57.345 0.098 0.000 1.290 104 W CB -0.590 28.967 29.460 0.160 0.000 1.152 104 W HN 0.125 nan 8.180 nan 0.000 0.489 105 H N 0.711 119.898 119.070 0.195 0.000 3.224 105 H HA 0.178 4.734 4.556 0.001 0.000 0.265 105 H C 0.908 176.284 175.328 0.080 0.000 1.461 105 H CA 1.271 57.414 56.048 0.159 0.000 1.509 105 H CB -0.191 29.747 29.762 0.293 0.000 1.686 105 H HN 0.294 nan 8.280 nan 0.000 0.514 106 R N 2.657 123.109 120.500 -0.080 0.000 2.185 106 R HA -0.142 4.199 4.340 0.001 0.000 0.029 106 R C 0.697 176.921 176.300 -0.126 0.000 0.821 106 R CA 0.562 56.624 56.100 -0.063 0.000 3.402 106 R CB -0.718 29.564 30.300 -0.031 0.000 0.828 106 R HN 0.460 nan 8.270 nan 0.000 0.566 107 D N 1.062 121.398 120.400 -0.108 0.000 2.263 107 D HA -0.049 4.592 4.640 0.001 0.000 0.208 107 D C 1.596 177.691 176.300 -0.341 0.000 0.971 107 D CA 1.251 55.216 54.000 -0.059 0.000 0.867 107 D CB 0.253 41.155 40.800 0.170 0.000 0.929 107 D HN 0.366 nan 8.370 nan 0.000 0.492 108 L N -0.255 120.727 121.223 -0.402 0.000 2.121 108 L HA -0.013 4.327 4.340 0.001 0.000 0.200 108 L C 2.076 178.700 176.870 -0.410 0.000 1.077 108 L CA 0.752 55.209 54.840 -0.639 0.000 0.766 108 L CB -0.204 41.636 42.059 -0.366 0.000 0.931 108 L HN 0.066 nan 8.230 nan 0.000 0.452 109 V N -2.529 117.171 119.914 -0.356 0.000 3.383 109 V HA -0.117 4.004 4.120 0.001 0.000 0.272 109 V C 2.223 178.231 176.094 -0.143 0.000 1.181 109 V CA 1.195 63.344 62.300 -0.253 0.000 1.171 109 V CB -1.167 30.483 31.823 -0.289 0.000 0.800 109 V HN 0.475 nan 8.190 nan 0.000 0.515 110 R N 0.733 121.150 120.500 -0.139 0.000 2.153 110 R HA 0.032 4.373 4.340 0.001 0.000 0.218 110 R C 1.953 178.230 176.300 -0.038 0.000 1.072 110 R CA 1.589 57.648 56.100 -0.068 0.000 0.990 110 R CB 0.285 30.558 30.300 -0.044 0.000 0.889 110 R HN 0.635 nan 8.270 nan 0.000 0.452 111 V N -2.624 117.261 119.914 -0.048 0.000 3.570 111 V HA 0.094 4.215 4.120 0.001 0.000 0.257 111 V C 1.313 177.404 176.094 -0.005 0.000 1.272 111 V CA 0.242 62.545 62.300 0.004 0.000 1.079 111 V CB 0.488 32.356 31.823 0.075 0.000 0.829 111 V HN 0.318 nan 8.190 nan 0.000 0.454 112 C N 0.272 119.547 119.300 -0.041 0.000 2.674 112 C HA 0.344 4.805 4.460 0.001 0.000 0.276 112 C C 1.721 176.694 174.990 -0.028 0.000 1.300 112 C CA 0.604 59.605 59.018 -0.029 0.000 1.732 112 C CB -0.369 27.347 27.740 -0.040 0.000 2.076 112 C HN 0.801 nan 8.230 nan 0.000 0.548 113 E N 0.329 120.503 120.200 -0.044 0.000 3.996 113 E HA -0.343 4.007 4.350 0.001 0.000 0.219 113 E C 0.324 176.915 176.600 -0.015 0.000 1.257 113 E CA 1.854 58.237 56.400 -0.028 0.000 2.137 113 E CB -1.177 28.517 29.700 -0.011 0.000 1.853 113 E HN 0.587 nan 8.360 nan 0.000 0.288 114 N N 1.489 120.188 118.700 -0.001 0.000 2.621 114 N HA 0.399 5.140 4.740 0.001 0.000 0.237 114 N C -1.124 174.398 175.510 0.020 0.000 0.997 114 N CA 0.009 53.068 53.050 0.015 0.000 0.918 114 N CB 0.237 38.733 38.487 0.014 0.000 1.122 114 N HN 0.364 nan 8.380 nan 0.000 0.510 115 I N -0.452 120.137 120.570 0.032 0.000 2.752 115 I HA 0.599 4.770 4.170 0.001 0.000 0.295 115 I C -2.897 173.273 176.117 0.088 0.000 1.219 115 I CA -2.393 58.932 61.300 0.041 0.000 1.030 115 I CB 2.330 40.346 38.000 0.026 0.000 1.259 115 I HN 0.065 nan 8.210 nan 0.000 0.423 116 P HA 0.335 nan 4.420 nan 0.000 0.262 116 P C -1.043 176.397 177.300 0.233 0.000 1.182 116 P CA 0.456 63.704 63.100 0.246 0.000 0.761 116 P CB 0.329 32.143 31.700 0.190 0.000 0.795 117 I N 2.524 123.242 120.570 0.246 0.000 2.571 117 I HA 0.293 4.464 4.170 0.001 0.000 0.289 117 I C -0.347 175.763 176.117 -0.011 0.000 1.115 117 I CA -1.235 60.139 61.300 0.123 0.000 1.045 117 I CB 2.321 40.417 38.000 0.159 0.000 1.238 117 I HN 0.072 nan 8.210 nan 0.000 0.424 118 V N 5.660 125.524 119.914 -0.083 0.000 2.417 118 V HA 0.610 4.731 4.120 0.001 0.000 0.291 118 V C -0.996 175.010 176.094 -0.147 0.000 1.024 118 V CA -0.654 61.501 62.300 -0.243 0.000 0.861 118 V CB 1.735 33.399 31.823 -0.265 0.000 0.985 118 V HN 0.603 nan 8.190 nan 0.000 0.436 119 L N 7.226 128.380 121.223 -0.115 0.000 2.276 119 L HA 0.674 5.015 4.340 0.001 0.000 0.286 119 L C -0.222 176.548 176.870 -0.166 0.000 1.061 119 L CA 0.283 55.150 54.840 0.044 0.000 0.807 119 L CB 0.427 42.668 42.059 0.302 0.000 1.177 119 L HN 0.946 nan 8.230 nan 0.000 0.429 120 C N 4.057 123.257 119.300 -0.167 0.000 2.319 120 C HA 0.703 5.164 4.460 0.001 0.000 0.323 120 C C 0.789 175.435 174.990 -0.573 0.000 1.277 120 C CA -0.940 57.832 59.018 -0.410 0.000 1.517 120 C CB 0.548 28.028 27.740 -0.434 0.000 2.206 120 C HN 0.989 nan 8.230 nan 0.000 0.486 121 G N 3.020 111.384 108.800 -0.725 0.000 2.571 121 G HA2 0.343 4.304 3.960 0.001 0.000 0.327 121 G HA3 0.343 4.304 3.960 0.001 0.000 0.327 121 G C -0.312 174.191 174.900 -0.662 0.000 1.008 121 G CA -0.029 44.347 45.100 -1.207 0.000 1.136 121 G HN 0.776 nan 8.290 nan 0.000 0.444 122 N N 1.361 119.717 118.700 -0.574 0.000 2.379 122 N HA 0.221 4.962 4.740 0.001 0.000 0.260 122 N C 0.742 176.118 175.510 -0.223 0.000 1.254 122 N CA -0.358 52.506 53.050 -0.310 0.000 0.958 122 N CB 0.342 38.702 38.487 -0.212 0.000 1.208 122 N HN 0.469 nan 8.380 nan 0.000 0.532 123 K N -0.984 119.341 120.400 -0.125 0.000 3.117 123 K HA -0.140 4.180 4.320 0.001 0.000 0.269 123 K C 0.695 177.229 176.600 -0.110 0.000 1.098 123 K CA 0.660 56.897 56.287 -0.084 0.000 0.785 123 K CB -2.398 30.070 32.500 -0.054 0.000 1.242 123 K HN 0.422 nan 8.250 nan 0.000 0.491 124 V N -1.749 118.071 119.914 -0.156 0.000 3.305 124 V HA -0.187 3.933 4.120 0.001 0.000 0.269 124 V C 2.069 178.087 176.094 -0.127 0.000 1.157 124 V CA 1.779 63.976 62.300 -0.173 0.000 1.157 124 V CB -0.339 31.311 31.823 -0.288 0.000 0.772 124 V HN 0.460 nan 8.190 nan 0.000 0.498 125 D N 0.747 121.088 120.400 -0.098 0.000 2.224 125 D HA -0.077 4.564 4.640 0.001 0.000 0.205 125 D C 0.794 177.064 176.300 -0.049 0.000 0.965 125 D CA 0.154 54.114 54.000 -0.067 0.000 0.852 125 D CB -0.107 40.647 40.800 -0.077 0.000 0.947 125 D HN 0.487 nan 8.370 nan 0.000 0.494 126 I N 1.907 122.451 120.570 -0.045 0.000 2.710 126 I HA -0.070 4.101 4.170 0.001 0.000 0.286 126 I C 1.846 177.950 176.117 -0.022 0.000 1.181 126 I CA 0.101 61.385 61.300 -0.026 0.000 1.430 126 I CB 0.663 38.652 38.000 -0.018 0.000 1.367 126 I HN -0.113 nan 8.210 nan 0.000 0.577 127 K N 3.928 124.320 120.400 -0.013 0.000 1.965 127 K HA -0.166 4.155 4.320 0.001 0.000 0.220 127 K C -0.044 176.552 176.600 -0.007 0.000 1.046 127 K CA 1.696 57.978 56.287 -0.009 0.000 0.974 127 K CB -0.167 32.331 32.500 -0.003 0.000 0.738 127 K HN 0.678 nan 8.250 nan 0.000 0.444 128 D N 1.548 121.947 120.400 -0.002 0.000 2.482 128 D HA -0.009 4.632 4.640 0.001 0.000 0.244 128 D C -0.260 176.040 176.300 -0.000 0.000 1.242 128 D CA 0.366 54.366 54.000 0.001 0.000 1.097 128 D CB 0.130 40.933 40.800 0.006 0.000 1.109 128 D HN 0.154 nan 8.370 nan 0.000 0.510 129 R N 1.834 122.331 120.500 -0.005 0.000 2.490 129 R HA 0.199 4.540 4.340 0.001 0.000 0.278 129 R C 0.499 176.800 176.300 0.002 0.000 1.069 129 R CA -0.251 55.845 56.100 -0.008 0.000 1.080 129 R CB 0.771 31.059 30.300 -0.021 0.000 1.030 129 R HN 0.192 nan 8.270 nan 0.000 0.491 130 K N 1.765 122.172 120.400 0.012 0.000 2.273 130 K HA 0.155 4.476 4.320 0.001 0.000 0.206 130 K C -0.157 176.449 176.600 0.011 0.000 1.072 130 K CA 0.187 56.487 56.287 0.021 0.000 0.953 130 K CB 0.688 33.213 32.500 0.042 0.000 1.043 130 K HN 0.266 nan 8.250 nan 0.000 0.477 131 V N 4.458 124.377 119.914 0.009 0.000 2.322 131 V HA 0.101 4.222 4.120 0.001 0.000 0.258 131 V C -0.263 175.789 176.094 -0.071 0.000 1.074 131 V CA -0.270 61.992 62.300 -0.063 0.000 0.909 131 V CB 0.226 31.986 31.823 -0.103 0.000 1.090 131 V HN 0.186 nan 8.190 nan 0.000 0.486 132 K N 2.919 123.277 120.400 -0.070 0.000 2.168 132 K HA 0.467 4.788 4.320 0.001 0.000 0.258 132 K C 1.532 178.079 176.600 -0.088 0.000 1.010 132 K CA 0.141 56.392 56.287 -0.059 0.000 0.929 132 K CB 0.839 33.316 32.500 -0.038 0.000 0.998 132 K HN 0.538 nan 8.250 nan 0.000 0.479 133 A N 2.526 125.310 122.820 -0.060 0.000 1.884 133 A HA -0.249 4.071 4.320 0.001 0.000 0.219 133 A C 1.752 179.276 177.584 -0.100 0.000 1.197 133 A CA 1.616 53.613 52.037 -0.066 0.000 0.637 133 A CB -0.370 18.623 19.000 -0.011 0.000 0.827 133 A HN 0.678 nan 8.150 nan 0.000 0.450 134 K N -0.082 120.282 120.400 -0.059 0.000 1.972 134 K HA -0.150 4.171 4.320 0.001 0.000 0.227 134 K C 2.100 178.661 176.600 -0.065 0.000 1.046 134 K CA 1.538 57.798 56.287 -0.045 0.000 1.013 134 K CB -1.384 31.101 32.500 -0.025 0.000 0.741 134 K HN 0.428 nan 8.250 nan 0.000 0.446 135 S N 0.953 116.618 115.700 -0.058 0.000 2.455 135 S HA -0.183 4.288 4.470 0.001 0.000 0.252 135 S C 1.016 175.584 174.600 -0.054 0.000 1.075 135 S CA 0.815 58.989 58.200 -0.044 0.000 1.038 135 S CB -0.417 62.759 63.200 -0.040 0.000 0.835 135 S HN 0.213 nan 8.310 nan 0.000 0.482 136 I N 1.954 122.418 120.570 -0.176 0.000 2.664 136 I HA 0.008 4.179 4.170 0.001 0.000 0.284 136 I C 1.061 177.184 176.117 0.010 0.000 1.154 136 I CA 0.582 61.747 61.300 -0.225 0.000 1.402 136 I CB 0.266 37.854 38.000 -0.686 0.000 1.395 136 I HN 0.038 nan 8.210 nan 0.000 0.545 137 V N 6.648 126.659 119.914 0.161 0.000 3.251 137 V HA -0.066 4.054 4.120 0.001 0.000 0.239 137 V C 1.644 177.864 176.094 0.210 0.000 1.332 137 V CA 0.084 62.479 62.300 0.158 0.000 1.224 137 V CB -0.340 31.516 31.823 0.056 0.000 1.004 137 V HN 0.603 nan 8.190 nan 0.000 0.464 138 F N 2.720 122.722 119.950 0.086 0.000 2.118 138 F HA -0.371 4.156 4.527 0.001 0.000 0.297 138 F C 2.659 178.473 175.800 0.025 0.000 1.061 138 F CA 2.721 60.725 58.000 0.007 0.000 1.268 138 F CB -0.241 38.742 39.000 -0.029 0.000 1.019 138 F HN 0.570 nan 8.300 nan 0.000 0.492 139 H N -1.206 117.864 119.070 0.001 0.000 2.423 139 H HA -0.041 4.516 4.556 0.001 0.000 0.297 139 H C 2.281 177.515 175.328 -0.156 0.000 1.075 139 H CA 1.466 57.469 56.048 -0.074 0.000 1.342 139 H CB -0.947 28.808 29.762 -0.012 0.000 1.395 139 H HN 0.142 nan 8.280 nan 0.000 0.530 140 R N 0.752 120.913 120.500 -0.565 0.000 2.081 140 R HA -0.008 4.333 4.340 0.001 0.000 0.235 140 R C 2.233 178.348 176.300 -0.308 0.000 1.131 140 R CA 1.042 56.862 56.100 -0.466 0.000 0.960 140 R CB -0.051 30.007 30.300 -0.404 0.000 0.856 140 R HN 0.103 nan 8.270 nan 0.000 0.436 141 K N -0.168 120.029 120.400 -0.339 0.000 2.432 141 K HA 0.027 4.348 4.320 0.001 0.000 0.196 141 K C 0.537 176.890 176.600 -0.412 0.000 1.038 141 K CA 0.712 56.788 56.287 -0.351 0.000 0.986 141 K CB 0.447 32.720 32.500 -0.377 0.000 0.782 141 K HN -0.101 nan 8.250 nan 0.000 0.485 142 K N -0.039 120.077 120.400 -0.473 0.000 2.501 142 K HA 0.122 4.443 4.320 0.001 0.000 0.204 142 K C -0.727 175.761 176.600 -0.187 0.000 1.067 142 K CA -0.154 55.875 56.287 -0.430 0.000 1.060 142 K CB 0.171 32.141 32.500 -0.882 0.000 0.873 142 K HN -0.006 nan 8.250 nan 0.000 0.540 143 N N 0.927 119.547 118.700 -0.133 0.000 2.681 143 N HA -0.185 4.555 4.740 0.001 0.000 0.259 143 N C -1.406 174.127 175.510 0.037 0.000 1.066 143 N CA 0.603 53.637 53.050 -0.026 0.000 0.717 143 N CB -0.881 37.615 38.487 0.015 0.000 0.885 143 N HN 0.197 nan 8.380 nan 0.000 0.547 144 L N -0.491 120.738 121.223 0.010 0.000 2.301 144 L HA 0.607 4.948 4.340 0.001 0.000 0.264 144 L C 0.392 177.183 176.870 -0.131 0.000 1.016 144 L CA -1.121 53.719 54.840 0.001 0.000 0.821 144 L CB 1.632 43.740 42.059 0.082 0.000 1.346 144 L HN 0.142 nan 8.230 nan 0.000 0.429 145 Q N 0.824 120.331 119.800 -0.489 0.000 2.222 145 Q HA 0.390 4.730 4.340 0.001 0.000 0.252 145 Q C -1.772 173.869 176.000 -0.599 0.000 0.926 145 Q CA -0.235 55.057 55.803 -0.851 0.000 0.899 145 Q CB 1.547 28.990 28.738 -2.158 0.000 1.250 145 Q HN 0.390 nan 8.270 nan 0.000 0.441 146 Y N 2.768 122.615 120.300 -0.755 0.000 2.477 146 Y HA 0.622 5.173 4.550 0.001 0.000 0.347 146 Y C -1.970 173.505 175.900 -0.708 0.000 0.981 146 Y CA -0.787 56.932 58.100 -0.636 0.000 1.033 146 Y CB 1.400 39.435 38.460 -0.708 0.000 1.245 146 Y HN 0.664 nan 8.280 nan 0.000 0.455 147 Y N 3.086 122.543 120.300 -1.405 0.000 2.441 147 Y HA 0.278 4.829 4.550 0.001 0.000 0.334 147 Y C -0.828 174.481 175.900 -0.986 0.000 1.061 147 Y CA -1.558 56.010 58.100 -0.886 0.000 1.032 147 Y CB 1.589 39.777 38.460 -0.454 0.000 1.266 147 Y HN 0.601 nan 8.280 nan 0.000 0.441 148 D N 3.894 124.093 120.400 -0.335 0.000 2.345 148 D HA 0.586 5.227 4.640 0.001 0.000 0.247 148 D C -0.222 175.902 176.300 -0.294 0.000 1.108 148 D CA 0.326 54.148 54.000 -0.297 0.000 0.894 148 D CB 0.739 41.383 40.800 -0.259 0.000 1.203 148 D HN 0.555 nan 8.370 nan 0.000 0.430 149 I N -2.156 118.238 120.570 -0.292 0.000 3.181 149 I HA 0.636 4.806 4.170 0.001 0.000 0.311 149 I C -1.297 174.754 176.117 -0.111 0.000 1.287 149 I CA -0.833 60.386 61.300 -0.135 0.000 0.958 149 I CB 2.397 40.349 38.000 -0.081 0.000 1.294 149 I HN 0.217 nan 8.210 nan 0.000 0.467 150 S N 2.073 117.795 115.700 0.037 0.000 2.673 150 S HA 0.646 5.117 4.470 0.001 0.000 0.256 150 S C 0.495 175.154 174.600 0.097 0.000 1.141 150 S CA 0.083 58.297 58.200 0.022 0.000 1.109 150 S CB 1.368 64.554 63.200 -0.023 0.000 1.101 150 S HN 1.109 nan 8.310 nan 0.000 0.471 151 A N 4.654 127.581 122.820 0.179 0.000 2.032 151 A HA -0.095 4.226 4.320 0.001 0.000 0.221 151 A C 1.995 179.600 177.584 0.035 0.000 1.165 151 A CA 1.859 54.061 52.037 0.275 0.000 0.645 151 A CB -0.391 18.863 19.000 0.422 0.000 0.807 151 A HN 0.794 nan 8.150 nan 0.000 0.453 152 K N -0.038 120.220 120.400 -0.235 0.000 2.021 152 K HA -0.087 4.234 4.320 0.001 0.000 0.205 152 K C 2.029 178.334 176.600 -0.492 0.000 1.047 152 K CA 1.566 57.333 56.287 -0.867 0.000 0.943 152 K CB -0.136 31.816 32.500 -0.912 0.000 0.725 152 K HN 0.567 nan 8.250 nan 0.000 0.439 153 S N -0.120 115.431 115.700 -0.249 0.000 2.575 153 S HA 0.091 4.562 4.470 0.001 0.000 0.215 153 S C 0.480 175.018 174.600 -0.103 0.000 0.966 153 S CA 0.038 58.148 58.200 -0.151 0.000 0.911 153 S CB 0.000 63.170 63.200 -0.050 0.000 0.780 153 S HN 0.382 nan 8.310 nan 0.000 0.514 154 N N -0.157 118.479 118.700 -0.106 0.000 2.900 154 N HA -0.237 4.503 4.740 0.001 0.000 0.240 154 N C -0.272 175.377 175.510 0.231 0.000 0.953 154 N CA 0.917 53.899 53.050 -0.113 0.000 0.950 154 N CB -1.834 36.361 38.487 -0.487 0.000 1.102 154 N HN 0.792 nan 8.380 nan 0.000 0.593 155 Y N 2.251 122.583 120.300 0.053 0.000 2.846 155 Y HA -0.131 4.420 4.550 0.001 0.000 0.352 155 Y C 1.260 177.226 175.900 0.110 0.000 1.298 155 Y CA 1.488 59.629 58.100 0.069 0.000 1.634 155 Y CB -0.490 37.979 38.460 0.015 0.000 1.214 155 Y HN 0.206 nan 8.280 nan 0.000 0.529 156 N N 3.122 122.029 118.700 0.344 0.000 2.857 156 N HA -0.370 4.371 4.740 0.001 0.000 0.242 156 N C 0.779 176.395 175.510 0.177 0.000 0.983 156 N CA 0.720 53.882 53.050 0.186 0.000 0.934 156 N CB -1.255 37.357 38.487 0.208 0.000 1.115 156 N HN 0.779 nan 8.380 nan 0.000 0.593 157 F N 1.865 121.928 119.950 0.188 0.000 2.380 157 F HA -0.157 4.370 4.527 0.001 0.000 0.299 157 F C 1.606 177.726 175.800 0.533 0.000 1.064 157 F CA 1.709 59.932 58.000 0.373 0.000 1.432 157 F CB -0.146 39.011 39.000 0.261 0.000 1.089 157 F HN 0.134 nan 8.300 nan 0.000 0.562 158 E N -1.028 118.900 120.200 -0.454 0.000 2.562 158 E HA 0.104 4.455 4.350 0.001 0.000 0.214 158 E C 1.470 178.058 176.600 -0.021 0.000 0.979 158 E CA -0.116 56.089 56.400 -0.326 0.000 1.002 158 E CB -0.366 28.944 29.700 -0.650 0.000 1.048 158 E HN 0.126 nan 8.360 nan 0.000 0.488 159 K N 1.129 121.433 120.400 -0.160 0.000 2.002 159 K HA 0.027 4.348 4.320 0.001 0.000 0.209 159 K C -0.789 175.738 176.600 -0.122 0.000 1.048 159 K CA 1.206 57.300 56.287 -0.321 0.000 0.930 159 K CB -1.564 30.276 32.500 -1.100 0.000 0.714 159 K HN 0.176 nan 8.250 nan 0.000 0.438 160 P HA -0.177 nan 4.420 nan 0.000 0.216 160 P C 1.430 178.680 177.300 -0.083 0.000 1.167 160 P CA 1.520 64.578 63.100 -0.069 0.000 0.914 160 P CB -0.156 31.360 31.700 -0.306 0.000 0.793 161 F N -1.610 118.356 119.950 0.027 0.000 2.134 161 F HA -0.118 4.410 4.527 0.001 0.000 0.299 161 F C 2.261 178.181 175.800 0.201 0.000 1.097 161 F CA 0.891 58.875 58.000 -0.027 0.000 1.264 161 F CB -1.506 37.421 39.000 -0.121 0.000 1.001 161 F HN -0.147 nan 8.300 nan 0.000 0.479 162 L N -0.887 120.563 121.223 0.377 0.000 2.042 162 L HA -0.208 4.133 4.340 0.001 0.000 0.210 162 L C 2.002 178.940 176.870 0.114 0.000 1.076 162 L CA 1.659 56.556 54.840 0.094 0.000 0.749 162 L CB -1.021 41.061 42.059 0.039 0.000 0.893 162 L HN 0.293 nan 8.230 nan 0.000 0.432 163 W N 0.180 121.517 121.300 0.063 0.000 2.273 163 W HA -0.184 4.477 4.660 0.002 0.000 0.320 163 W C 2.448 178.999 176.519 0.054 0.000 1.173 163 W CA 2.344 59.737 57.345 0.080 0.000 1.199 163 W CB -0.818 28.743 29.460 0.168 0.000 1.195 163 W HN 0.098 nan 8.180 nan 0.000 0.454 164 L N 1.019 122.438 121.223 0.327 0.000 2.149 164 L HA -0.400 3.941 4.340 0.001 0.000 0.223 164 L C 2.519 179.399 176.870 0.016 0.000 1.089 164 L CA 2.294 57.202 54.840 0.113 0.000 0.800 164 L CB -1.752 40.396 42.059 0.148 0.000 0.897 164 L HN 0.270 nan 8.230 nan 0.000 0.443 165 A N -0.283 122.662 122.820 0.208 0.000 1.858 165 A HA -0.224 4.097 4.320 0.001 0.000 0.216 165 A C 2.402 179.943 177.584 -0.073 0.000 1.190 165 A CA 1.956 54.091 52.037 0.163 0.000 0.617 165 A CB -0.526 18.617 19.000 0.238 0.000 0.827 165 A HN 0.384 nan 8.150 nan 0.000 0.443 166 R N -0.528 119.877 120.500 -0.158 0.000 2.083 166 R HA -0.127 4.214 4.340 0.001 0.000 0.237 166 R C 2.201 178.323 176.300 -0.297 0.000 1.137 166 R CA 1.528 57.491 56.100 -0.228 0.000 0.951 166 R CB -0.257 29.879 30.300 -0.273 0.000 0.851 166 R HN 0.317 nan 8.270 nan 0.000 0.434 167 K N 0.850 120.971 120.400 -0.465 0.000 2.026 167 K HA -0.108 4.213 4.320 0.001 0.000 0.208 167 K C 2.193 178.620 176.600 -0.288 0.000 1.048 167 K CA 1.288 57.290 56.287 -0.475 0.000 0.929 167 K CB -0.463 31.589 32.500 -0.747 0.000 0.713 167 K HN 0.220 nan 8.250 nan 0.000 0.439 168 L N 0.698 121.752 121.223 -0.281 0.000 2.027 168 L HA -0.128 4.213 4.340 0.001 0.000 0.206 168 L C 2.307 179.078 176.870 -0.165 0.000 1.074 168 L CA 0.775 55.438 54.840 -0.295 0.000 0.745 168 L CB -0.419 41.252 42.059 -0.648 0.000 0.898 168 L HN 0.060 nan 8.230 nan 0.000 0.433 169 I N 0.187 120.692 120.570 -0.108 0.000 2.493 169 I HA -0.072 4.099 4.170 0.001 0.000 0.254 169 I C 1.458 177.550 176.117 -0.041 0.000 1.160 169 I CA 1.170 62.464 61.300 -0.010 0.000 1.445 169 I CB -1.631 36.378 38.000 0.015 0.000 1.086 169 I HN 0.499 nan 8.210 nan 0.000 0.433 170 G N 2.573 111.318 108.800 -0.091 0.000 2.289 170 G HA2 -0.252 3.709 3.960 0.001 0.000 0.280 170 G HA3 -0.252 3.709 3.960 0.001 0.000 0.280 170 G C -0.153 174.703 174.900 -0.072 0.000 1.089 170 G CA 0.551 45.599 45.100 -0.087 0.000 0.939 170 G HN 0.493 nan 8.290 nan 0.000 0.499 171 D N -0.576 119.771 120.400 -0.089 0.000 2.429 171 D HA 0.501 5.142 4.640 0.001 0.000 0.255 171 D C -0.631 175.615 176.300 -0.089 0.000 1.257 171 D CA -1.744 52.213 54.000 -0.072 0.000 0.890 171 D CB 1.005 41.773 40.800 -0.054 0.000 1.267 171 D HN 0.028 nan 8.370 nan 0.000 0.521 172 P HA -0.190 nan 4.420 nan 0.000 0.222 172 P C 0.049 177.309 177.300 -0.067 0.000 1.154 172 P CA 1.247 64.298 63.100 -0.082 0.000 0.874 172 P CB 0.141 31.810 31.700 -0.052 0.000 0.787 173 N N -1.545 117.121 118.700 -0.057 0.000 2.376 173 N HA 0.145 4.886 4.740 0.001 0.000 0.249 173 N C -0.200 175.269 175.510 -0.067 0.000 1.140 173 N CA -0.282 52.738 53.050 -0.049 0.000 0.870 173 N CB -0.396 38.074 38.487 -0.030 0.000 1.124 173 N HN 0.063 nan 8.380 nan 0.000 0.505 174 L N 1.721 122.885 121.223 -0.099 0.000 2.397 174 L HA 0.269 4.610 4.340 0.001 0.000 0.271 174 L C 0.105 176.861 176.870 -0.191 0.000 1.148 174 L CA 0.098 54.863 54.840 -0.124 0.000 0.825 174 L CB 0.377 42.353 42.059 -0.139 0.000 1.117 174 L HN 0.303 nan 8.230 nan 0.000 0.456 175 E N 2.978 123.065 120.200 -0.189 0.000 2.366 175 E HA 0.323 4.674 4.350 0.001 0.000 0.278 175 E C -1.306 175.198 176.600 -0.161 0.000 0.923 175 E CA -0.840 55.411 56.400 -0.249 0.000 0.761 175 E CB 0.747 30.389 29.700 -0.098 0.000 1.231 175 E HN 0.245 nan 8.360 nan 0.000 0.443 176 F N 0.961 120.937 119.950 0.042 0.000 2.496 176 F HA 0.308 4.836 4.527 0.001 0.000 0.344 176 F C 0.672 176.526 175.800 0.089 0.000 1.155 176 F CA -0.305 57.745 58.000 0.083 0.000 1.302 176 F CB 1.009 40.055 39.000 0.076 0.000 1.159 176 F HN 0.349 nan 8.300 nan 0.000 0.595 177 V N -0.384 119.724 119.914 0.324 0.000 2.817 177 V HA 0.831 4.952 4.120 0.001 0.000 0.303 177 V C 0.082 176.268 176.094 0.154 0.000 1.151 177 V CA -1.071 61.346 62.300 0.194 0.000 0.929 177 V CB 0.588 32.496 31.823 0.141 0.000 1.030 177 V HN 1.411 nan 8.190 nan 0.000 0.427 178 A N 4.282 127.156 122.820 0.090 0.000 5.446 178 A HA -0.140 4.181 4.320 0.001 0.000 0.400 178 A C 0.589 178.160 177.584 -0.022 0.000 1.618 178 A CA 2.822 54.875 52.037 0.028 0.000 0.995 178 A CB -0.995 18.006 19.000 0.001 0.000 1.496 178 A HN 2.728 nan 8.150 nan 0.000 0.479 179 M N -2.466 117.049 119.600 -0.142 0.000 2.574 179 M HA 0.237 4.718 4.480 0.001 0.000 0.144 179 M C -3.054 173.082 176.300 -0.273 0.000 0.849 179 M CA -0.664 54.409 55.300 -0.378 0.000 0.688 179 M CB 0.305 32.765 32.600 -0.233 0.000 2.592 179 M HN 0.498 nan 8.290 nan 0.000 0.383 180 P HA 0.150 nan 4.420 nan 0.000 0.258 180 P C -0.836 176.397 177.300 -0.111 0.000 1.172 180 P CA 0.383 63.394 63.100 -0.147 0.000 0.762 180 P CB 0.503 32.135 31.700 -0.113 0.000 0.764 181 A N 4.648 127.424 122.820 -0.073 0.000 2.621 181 A HA 0.353 4.674 4.320 0.001 0.000 0.329 181 A C 0.051 177.612 177.584 -0.039 0.000 1.458 181 A CA -0.496 51.509 52.037 -0.054 0.000 1.052 181 A CB -0.605 18.369 19.000 -0.044 0.000 1.142 181 A HN 0.396 nan 8.150 nan 0.000 0.523 182 L N 1.302 122.504 121.223 -0.036 0.000 2.468 182 L HA 0.340 4.681 4.340 0.001 0.000 0.253 182 L C 1.210 178.067 176.870 -0.022 0.000 1.237 182 L CA 0.621 55.446 54.840 -0.025 0.000 0.823 182 L CB 0.157 42.203 42.059 -0.021 0.000 1.124 182 L HN 0.666 nan 8.230 nan 0.000 0.504 183 A N 1.089 123.898 122.820 -0.018 0.000 2.404 183 A HA 0.513 4.834 4.320 0.001 0.000 0.273 183 A C -2.079 175.495 177.584 -0.017 0.000 1.144 183 A CA -1.096 50.931 52.037 -0.017 0.000 0.806 183 A CB -0.992 18.000 19.000 -0.014 0.000 1.080 183 A HN 0.561 nan 8.150 nan 0.000 0.509 184 P HA 0.258 nan 4.420 nan 0.000 0.264 184 P C -2.145 175.145 177.300 -0.016 0.000 1.193 184 P CA -0.393 62.696 63.100 -0.019 0.000 0.763 184 P CB -0.143 31.544 31.700 -0.022 0.000 0.810 185 P HA -0.095 nan 4.420 nan 0.000 0.271 185 P C 0.897 178.190 177.300 -0.012 0.000 1.228 185 P CA -0.019 63.074 63.100 -0.011 0.000 0.797 185 P CB 0.396 32.091 31.700 -0.009 0.000 0.914 186 E N 0.629 120.824 120.200 -0.009 0.000 2.358 186 E HA -0.305 4.046 4.350 0.001 0.000 0.250 186 E C -0.103 176.490 176.600 -0.011 0.000 0.987 186 E CA 1.915 58.310 56.400 -0.009 0.000 1.029 186 E CB -1.348 28.349 29.700 -0.005 0.000 0.979 186 E HN 0.110 nan 8.360 nan 0.000 0.533 187 V N -0.958 118.949 119.914 -0.011 0.000 4.432 187 V HA -0.113 4.008 4.120 0.001 0.000 0.396 187 V C -0.048 176.039 176.094 -0.012 0.000 0.608 187 V CA 0.397 62.688 62.300 -0.015 0.000 1.685 187 V CB -1.823 29.986 31.823 -0.024 0.000 2.074 187 V HN 0.465 nan 8.190 nan 0.000 0.495 188 V N 3.207 123.119 119.914 -0.005 0.000 7.035 188 V HA 0.646 4.767 4.120 0.001 0.000 0.234 188 V C 1.038 177.135 176.094 0.006 0.000 1.636 188 V CA 0.038 62.337 62.300 -0.001 0.000 0.731 188 V CB 0.699 32.523 31.823 0.001 0.000 1.817 188 V HN 1.414 nan 8.190 nan 0.000 0.333 189 M N 0.698 120.305 119.600 0.012 0.000 7.319 189 M HA -0.279 4.201 4.480 0.001 0.000 0.296 189 M C 0.173 176.489 176.300 0.026 0.000 0.480 189 M CA 1.947 57.260 55.300 0.021 0.000 1.311 189 M CB -1.194 31.425 32.600 0.032 0.000 0.421 189 M HN 0.786 nan 8.290 nan 0.000 0.259 190 D N -1.580 118.842 120.400 0.037 0.000 1.104 190 D HA 0.206 4.847 4.640 0.001 0.000 0.867 190 D C -2.009 174.319 176.300 0.046 0.000 0.379 190 D CA 0.921 54.947 54.000 0.042 0.000 1.365 190 D CB -1.161 39.654 40.800 0.026 0.000 1.172 190 D HN 0.523 nan 8.370 nan 0.000 0.391 191 P HA -0.024 nan 4.420 nan 0.000 0.215 191 P C 0.975 178.290 177.300 0.025 0.000 1.113 191 P CA 2.333 65.447 63.100 0.023 0.000 0.888 191 P CB -0.163 31.546 31.700 0.015 0.000 0.553 192 A N -1.273 121.554 122.820 0.012 0.000 2.070 192 A HA -0.106 4.215 4.320 0.001 0.000 0.220 192 A C 1.642 179.227 177.584 0.002 0.000 1.159 192 A CA 1.298 53.334 52.037 -0.001 0.000 0.656 192 A CB -1.539 17.455 19.000 -0.010 0.000 0.800 192 A HN 0.218 nan 8.150 nan 0.000 0.453 193 L N -0.652 120.591 121.223 0.033 0.000 2.762 193 L HA 0.388 4.729 4.340 0.001 0.000 0.250 193 L C 0.815 177.788 176.870 0.170 0.000 1.160 193 L CA 1.026 55.910 54.840 0.074 0.000 0.951 193 L CB -1.400 40.707 42.059 0.080 0.000 1.148 193 L HN 0.479 nan 8.230 nan 0.000 0.424 194 A N -2.482 120.412 122.820 0.124 0.000 2.552 194 A HA 0.811 5.132 4.320 0.001 0.000 0.308 194 A C 0.614 178.263 177.584 0.109 0.000 1.114 194 A CA 0.092 52.275 52.037 0.244 0.000 0.610 194 A CB -0.132 18.994 19.000 0.210 0.000 1.402 194 A HN 0.390 nan 8.150 nan 0.000 0.563 195 A N -1.874 121.030 122.820 0.139 0.000 1.352 195 A HA -0.298 4.023 4.320 0.001 0.000 0.218 195 A C 1.215 178.843 177.584 0.073 0.000 0.487 195 A CA 2.352 54.435 52.037 0.078 0.000 1.103 195 A CB -2.340 16.679 19.000 0.030 0.000 1.465 195 A HN 2.109 nan 8.150 nan 0.000 0.721 196 Q N -0.141 119.662 119.800 0.005 0.000 2.515 196 Q HA 0.275 4.616 4.340 0.001 0.000 0.214 196 Q C 1.121 177.139 176.000 0.031 0.000 0.971 196 Q CA 1.568 57.364 55.803 -0.011 0.000 0.952 196 Q CB -0.564 28.116 28.738 -0.097 0.000 0.999 196 Q HN 0.822 nan 8.270 nan 0.000 0.524 197 Y N 1.299 121.634 120.300 0.057 0.000 2.269 197 Y HA 0.019 4.570 4.550 0.001 0.000 0.294 197 Y C 1.741 177.669 175.900 0.046 0.000 1.120 197 Y CA 0.872 58.999 58.100 0.044 0.000 1.159 197 Y CB 0.167 38.640 38.460 0.022 0.000 1.024 197 Y HN 0.218 nan 8.280 nan 0.000 0.532 198 E N -1.139 119.193 120.200 0.221 0.000 2.160 198 E HA -0.300 4.051 4.350 0.001 0.000 0.195 198 E C 1.748 178.425 176.600 0.128 0.000 0.991 198 E CA 1.407 57.888 56.400 0.135 0.000 0.810 198 E CB -0.283 29.479 29.700 0.104 0.000 0.742 198 E HN 0.518 nan 8.360 nan 0.000 0.466 199 H N 1.336 120.435 119.070 0.049 0.000 2.353 199 H HA -0.118 4.439 4.556 0.001 0.000 0.300 199 H C 1.163 176.508 175.328 0.028 0.000 1.090 199 H CA 2.139 58.202 56.048 0.024 0.000 1.327 199 H CB 0.015 29.779 29.762 0.004 0.000 1.383 199 H HN 0.078 nan 8.280 nan 0.000 0.508 200 D N -0.504 119.869 120.400 -0.045 0.000 2.213 200 D HA -0.051 4.590 4.640 0.001 0.000 0.205 200 D C 2.079 178.357 176.300 -0.037 0.000 0.961 200 D CA 0.687 54.631 54.000 -0.093 0.000 0.853 200 D CB -0.186 40.625 40.800 0.018 0.000 0.967 200 D HN 0.298 nan 8.370 nan 0.000 0.496 201 L N 1.090 122.329 121.223 0.026 0.000 2.187 201 L HA -0.157 4.184 4.340 0.001 0.000 0.213 201 L C 1.469 178.332 176.870 -0.013 0.000 1.100 201 L CA 1.790 56.640 54.840 0.017 0.000 0.765 201 L CB -0.239 41.841 42.059 0.034 0.000 0.904 201 L HN 0.018 nan 8.230 nan 0.000 0.437 202 E N -1.392 118.788 120.200 -0.032 0.000 2.140 202 E HA -0.057 4.294 4.350 0.001 0.000 0.191 202 E C 2.039 178.599 176.600 -0.068 0.000 0.973 202 E CA 0.920 57.296 56.400 -0.041 0.000 0.829 202 E CB -0.039 29.643 29.700 -0.030 0.000 0.781 202 E HN 0.358 nan 8.360 nan 0.000 0.466 203 V N 1.312 121.154 119.914 -0.120 0.000 3.026 203 V HA -0.212 3.909 4.120 0.001 0.000 0.265 203 V C 1.840 177.894 176.094 -0.066 0.000 1.121 203 V CA 1.641 63.870 62.300 -0.119 0.000 1.142 203 V CB -0.559 31.159 31.823 -0.176 0.000 0.730 203 V HN 0.291 nan 8.190 nan 0.000 0.503 204 A N 0.739 123.529 122.820 -0.049 0.000 1.919 204 A HA -0.086 4.234 4.320 0.001 0.000 0.211 204 A C 2.172 179.742 177.584 -0.024 0.000 1.310 204 A CA 0.774 52.792 52.037 -0.030 0.000 0.651 204 A CB -0.441 18.547 19.000 -0.021 0.000 0.996 204 A HN 0.570 nan 8.150 nan 0.000 0.479 205 Q N 0.747 120.534 119.800 -0.022 0.000 2.449 205 Q HA -0.177 4.163 4.340 0.001 0.000 0.214 205 Q C 1.465 177.455 176.000 -0.016 0.000 0.986 205 Q CA 2.055 57.848 55.803 -0.017 0.000 0.893 205 Q CB -0.850 27.880 28.738 -0.014 0.000 0.940 205 Q HN 0.668 nan 8.270 nan 0.000 0.477 206 T N -2.075 112.467 114.554 -0.021 0.000 2.904 206 T HA 0.010 4.361 4.350 0.001 0.000 0.243 206 T C 0.959 175.649 174.700 -0.017 0.000 1.024 206 T CA 0.625 62.714 62.100 -0.019 0.000 1.158 206 T CB -0.764 68.089 68.868 -0.024 0.000 0.867 206 T HN 0.205 nan 8.240 nan 0.000 0.429 207 T N 3.678 118.220 114.554 -0.020 0.000 2.758 207 T HA 0.519 4.870 4.350 0.001 0.000 0.281 207 T C 0.494 175.187 174.700 -0.012 0.000 0.963 207 T CA -0.139 61.951 62.100 -0.016 0.000 1.201 207 T CB -0.010 68.847 68.868 -0.018 0.000 0.906 207 T HN 0.675 nan 8.240 nan 0.000 0.528 208 A N 4.965 127.779 122.820 -0.009 0.000 2.520 208 A HA 0.335 4.656 4.320 0.001 0.000 0.235 208 A C 0.575 178.155 177.584 -0.006 0.000 1.065 208 A CA -0.480 51.553 52.037 -0.007 0.000 0.764 208 A CB 0.090 19.087 19.000 -0.005 0.000 1.002 208 A HN 0.763 nan 8.150 nan 0.000 0.502 209 L N 2.651 123.869 121.223 -0.007 0.000 2.349 209 L HA 0.250 4.591 4.340 0.001 0.000 0.275 209 L C -1.825 175.043 176.870 -0.003 0.000 1.115 209 L CA -1.141 53.695 54.840 -0.006 0.000 0.820 209 L CB 0.646 42.700 42.059 -0.009 0.000 1.135 209 L HN 0.496 nan 8.230 nan 0.000 0.445 210 P HA 0.020 nan 4.420 nan 0.000 0.258 210 P C -0.627 176.674 177.300 0.001 0.000 1.563 210 P CA -0.276 62.828 63.100 0.006 0.000 1.241 210 P CB -0.252 31.458 31.700 0.016 0.000 1.811 211 D N 1.845 122.243 120.400 -0.003 0.000 2.363 211 D HA -0.043 4.598 4.640 0.001 0.000 0.263 211 D C 0.190 176.484 176.300 -0.009 0.000 1.258 211 D CA 0.074 54.069 54.000 -0.008 0.000 0.907 211 D CB 1.341 42.136 40.800 -0.008 0.000 1.107 211 D HN 0.355 nan 8.370 nan 0.000 0.495 212 E N 1.446 121.636 120.200 -0.017 0.000 2.514 212 E HA 0.021 4.372 4.350 0.001 0.000 0.215 212 E C 0.067 176.649 176.600 -0.030 0.000 0.946 212 E CA -0.510 55.877 56.400 -0.023 0.000 1.038 212 E CB 0.624 30.304 29.700 -0.033 0.000 1.069 212 E HN 0.503 nan 8.360 nan 0.000 0.503 213 D N 0.000 120.383 120.400 -0.029 0.000 6.856 213 D HA 0.000 4.641 4.640 0.001 0.000 0.175 213 D CA 0.000 53.983 54.000 -0.029 0.000 0.868 213 D CB 0.000 40.784 40.800 -0.026 0.000 0.688 213 D HN 0.000 nan 8.370 nan 0.000 0.683