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 3msq_1_B DATA FIRST_RESID 6 DATA SEQUENCE TYNNDKGLLA YIQFLASSAQ XXXXGNTDRV FDFEDALDQT QXAQLAVDEL DATA SEQUENCE KKIPEVNALF SERWLPAPFN LDDLAKLPEG TLGHVYAREX KARXXXXXFY DATA SEQUENCE KKVPVVDDIS YLKXLWRSTH DIYHVVAGFD TNVFGEIGLQ AFFLAQTPIP DATA SEQUENCE ISVXLLSFGX VXISLYQPTN FKALXTEISR GYRVGSHTPG KLIAQKWDQL DATA SEQUENCE WDVQVSEIRE RLGVNS 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.444 174.700 -0.427 0.000 1.109 6 T CA 0.000 61.919 62.100 -0.302 0.000 1.349 6 T CB 0.000 68.603 68.868 -0.442 0.000 0.612 7 Y N 1.449 121.754 120.300 0.008 0.000 2.446 7 Y HA 0.674 5.220 4.550 -0.007 0.000 0.345 7 Y C -0.249 175.659 175.900 0.014 0.000 0.984 7 Y CA -1.904 56.202 58.100 0.010 0.000 1.058 7 Y CB 1.576 40.039 38.460 0.005 0.000 1.220 7 Y HN 0.106 nan 8.280 nan 0.000 0.455 8 N N 2.568 121.375 118.700 0.178 0.000 2.678 8 N HA 0.101 4.837 4.740 -0.007 0.000 0.231 8 N C -0.088 175.485 175.510 0.105 0.000 1.038 8 N CA 0.073 53.191 53.050 0.114 0.000 0.932 8 N CB 0.205 38.741 38.487 0.082 0.000 1.176 8 N HN 0.741 nan 8.380 nan 0.000 0.511 9 N N 1.780 120.535 118.700 0.092 0.000 2.300 9 N HA -0.082 4.654 4.740 -0.007 0.000 0.179 9 N C 0.483 176.032 175.510 0.066 0.000 1.016 9 N CA 0.650 53.738 53.050 0.062 0.000 0.876 9 N CB 0.294 38.806 38.487 0.040 0.000 0.979 9 N HN 0.561 nan 8.380 nan 0.000 0.432 10 D N 1.413 121.854 120.400 0.068 0.000 2.182 10 D HA -0.118 4.518 4.640 -0.007 0.000 0.201 10 D C 1.544 177.893 176.300 0.082 0.000 0.986 10 D CA 0.946 54.988 54.000 0.070 0.000 0.847 10 D CB 0.061 40.897 40.800 0.060 0.000 0.942 10 D HN 0.347 nan 8.370 nan 0.000 0.467 11 K N 0.365 120.816 120.400 0.084 0.000 2.217 11 K HA -0.033 4.283 4.320 -0.007 0.000 0.202 11 K C 2.147 178.821 176.600 0.122 0.000 1.051 11 K CA 0.796 57.139 56.287 0.094 0.000 0.952 11 K CB -0.079 32.472 32.500 0.085 0.000 0.736 11 K HN 0.079 nan 8.250 nan 0.000 0.453 12 G N 1.647 110.518 108.800 0.119 0.000 2.404 12 G HA2 -0.232 3.724 3.960 -0.007 0.000 0.215 12 G HA3 -0.232 3.724 3.960 -0.007 0.000 0.215 12 G C 1.410 176.437 174.900 0.211 0.000 1.174 12 G CA 0.322 45.513 45.100 0.151 0.000 0.780 12 G HN 0.142 nan 8.290 nan 0.000 0.537 13 L N 0.524 121.845 121.223 0.162 0.000 2.046 13 L HA 0.127 4.463 4.340 -0.007 0.000 0.208 13 L C 2.678 179.668 176.870 0.200 0.000 1.077 13 L CA 1.299 56.255 54.840 0.194 0.000 0.747 13 L CB -0.493 41.649 42.059 0.137 0.000 0.896 13 L HN 0.202 nan 8.230 nan 0.000 0.432 14 L N -0.788 120.521 121.223 0.143 0.000 2.083 14 L HA -0.176 4.160 4.340 -0.007 0.000 0.209 14 L C 2.620 179.551 176.870 0.102 0.000 1.083 14 L CA 1.137 56.041 54.840 0.107 0.000 0.752 14 L CB -0.831 41.279 42.059 0.086 0.000 0.899 14 L HN 0.371 nan 8.230 nan 0.000 0.433 15 A N -0.897 122.014 122.820 0.151 0.000 1.930 15 A HA -0.272 4.044 4.320 -0.007 0.000 0.217 15 A C 2.169 179.694 177.584 -0.098 0.000 1.175 15 A CA 1.436 53.556 52.037 0.138 0.000 0.627 15 A CB -0.751 18.459 19.000 0.351 0.000 0.815 15 A HN 0.472 nan 8.150 nan 0.000 0.443 16 Y N 0.293 120.534 120.300 -0.099 0.000 2.220 16 Y HA -0.080 4.466 4.550 -0.007 0.000 0.291 16 Y C 1.930 177.783 175.900 -0.080 0.000 1.129 16 Y CA 1.342 59.318 58.100 -0.208 0.000 1.161 16 Y CB -0.270 38.276 38.460 0.144 0.000 0.997 16 Y HN 0.249 nan 8.280 nan 0.000 0.522 17 I N 0.263 120.809 120.570 -0.040 0.000 2.226 17 I HA -0.349 3.817 4.170 -0.007 0.000 0.245 17 I C 2.661 178.715 176.117 -0.106 0.000 1.100 17 I CA 1.804 63.047 61.300 -0.095 0.000 1.374 17 I CB -0.483 37.522 38.000 0.009 0.000 1.057 17 I HN 0.340 nan 8.210 nan 0.000 0.413 18 Q N 0.622 120.379 119.800 -0.071 0.000 2.061 18 Q HA -0.275 4.061 4.340 -0.007 0.000 0.204 18 Q C 2.341 178.292 176.000 -0.082 0.000 0.984 18 Q CA 2.059 57.830 55.803 -0.054 0.000 0.846 18 Q CB -0.215 28.514 28.738 -0.015 0.000 0.902 18 Q HN 0.412 nan 8.270 nan 0.000 0.421 19 F N 0.991 120.716 119.950 -0.375 0.000 2.102 19 F HA -0.201 4.321 4.527 -0.007 0.000 0.298 19 F C 1.913 177.590 175.800 -0.204 0.000 1.105 19 F CA 1.379 59.117 58.000 -0.437 0.000 1.239 19 F CB -0.360 38.073 39.000 -0.944 0.000 0.991 19 F HN 0.067 nan 8.300 nan 0.000 0.474 20 L N -0.340 120.759 121.223 -0.207 0.000 2.012 20 L HA -0.234 4.102 4.340 -0.007 0.000 0.210 20 L C 2.768 179.572 176.870 -0.109 0.000 1.073 20 L CA 1.438 56.211 54.840 -0.112 0.000 0.748 20 L CB -1.274 40.652 42.059 -0.222 0.000 0.891 20 L HN 0.196 nan 8.230 nan 0.000 0.431 21 A N 0.006 122.758 122.820 -0.113 0.000 1.898 21 A HA -0.210 4.106 4.320 -0.007 0.000 0.216 21 A C 2.533 180.061 177.584 -0.094 0.000 1.181 21 A CA 1.979 53.968 52.037 -0.079 0.000 0.620 21 A CB -0.761 18.205 19.000 -0.057 0.000 0.819 21 A HN 0.528 nan 8.150 nan 0.000 0.442 22 S N -0.380 115.251 115.700 -0.116 0.000 2.383 22 S HA -0.108 4.358 4.470 -0.007 0.000 0.227 22 S C 1.921 176.432 174.600 -0.148 0.000 1.026 22 S CA 1.555 59.688 58.200 -0.111 0.000 0.981 22 S CB -0.669 62.476 63.200 -0.092 0.000 0.818 22 S HN 0.414 nan 8.310 nan 0.000 0.472 23 S N 2.135 117.710 115.700 -0.208 0.000 2.447 23 S HA 0.244 4.710 4.470 -0.007 0.000 0.233 23 S C 1.762 176.241 174.600 -0.200 0.000 1.006 23 S CA 0.751 58.840 58.200 -0.185 0.000 0.957 23 S CB -0.463 62.677 63.200 -0.100 0.000 0.773 23 S HN 0.785 nan 8.310 nan 0.000 0.507 24 A N 0.972 123.665 122.820 -0.211 0.000 2.291 24 A HA 0.172 4.488 4.320 -0.007 0.000 0.220 24 A C 0.862 178.305 177.584 -0.235 0.000 1.262 24 A CA -0.005 51.844 52.037 -0.313 0.000 0.867 24 A CB 0.040 18.933 19.000 -0.179 0.000 0.888 24 A HN 0.275 nan 8.150 nan 0.000 0.487 31 N N 0.977 119.677 118.700 0.001 0.000 2.331 31 N HA 0.192 4.928 4.740 -0.007 0.000 0.180 31 N C 2.292 177.788 175.510 -0.023 0.000 1.019 31 N CA 2.655 55.704 53.050 -0.003 0.000 0.881 31 N CB -1.257 37.229 38.487 -0.001 0.000 0.972 31 N HN 0.911 nan 8.380 nan 0.000 0.435 32 T N -0.862 113.661 114.554 -0.052 0.000 2.777 32 T HA -0.085 4.261 4.350 -0.007 0.000 0.266 32 T C 1.776 176.262 174.700 -0.357 0.000 1.040 32 T CA 1.662 63.653 62.100 -0.181 0.000 1.141 32 T CB -0.440 68.393 68.868 -0.059 0.000 0.868 32 T HN 0.334 nan 8.240 nan 0.000 0.444 33 D N 0.195 120.555 120.400 -0.067 0.000 2.264 33 D HA -0.022 4.614 4.640 -0.007 0.000 0.208 33 D C 2.407 178.757 176.300 0.082 0.000 0.966 33 D CA 0.309 54.364 54.000 0.092 0.000 0.864 33 D CB -0.022 40.876 40.800 0.163 0.000 0.933 33 D HN 0.432 nan 8.370 nan 0.000 0.499 34 R N -0.437 120.099 120.500 0.060 0.000 2.092 34 R HA -0.049 4.287 4.340 -0.007 0.000 0.231 34 R C 2.193 178.615 176.300 0.204 0.000 1.119 34 R CA 0.804 57.001 56.100 0.162 0.000 0.970 34 R CB -0.055 30.352 30.300 0.180 0.000 0.864 34 R HN 0.165 nan 8.270 nan 0.000 0.440 35 V N 0.345 120.289 119.914 0.050 0.000 2.379 35 V HA -0.180 3.936 4.120 -0.007 0.000 0.245 35 V C 1.933 178.024 176.094 -0.005 0.000 1.044 35 V CA 1.480 63.728 62.300 -0.086 0.000 1.036 35 V CB -0.536 31.191 31.823 -0.161 0.000 0.664 35 V HN 0.084 nan 8.190 nan 0.000 0.453 36 F N 1.094 121.107 119.950 0.105 0.000 2.102 36 F HA -0.116 4.407 4.527 -0.007 0.000 0.298 36 F C 2.306 178.158 175.800 0.086 0.000 1.105 36 F CA 1.160 59.217 58.000 0.095 0.000 1.239 36 F CB -1.140 37.927 39.000 0.112 0.000 0.991 36 F HN 0.216 nan 8.300 nan 0.000 0.474 37 D N -0.410 120.157 120.400 0.278 0.000 2.123 37 D HA -0.198 4.438 4.640 -0.007 0.000 0.196 37 D C 2.194 178.624 176.300 0.217 0.000 0.992 37 D CA 1.003 55.128 54.000 0.209 0.000 0.833 37 D CB -0.677 40.230 40.800 0.178 0.000 0.954 37 D HN 0.140 nan 8.370 nan 0.000 0.455 38 F N 1.939 121.880 119.950 -0.015 0.000 2.084 38 F HA -0.086 4.436 4.527 -0.007 0.000 0.296 38 F C 2.203 177.952 175.800 -0.086 0.000 1.111 38 F CA 1.235 59.166 58.000 -0.114 0.000 1.224 38 F CB -0.603 38.138 39.000 -0.431 0.000 0.991 38 F HN -0.074 nan 8.300 nan 0.000 0.471 39 E N -0.036 120.101 120.200 -0.106 0.000 2.070 39 E HA -0.270 4.076 4.350 -0.007 0.000 0.197 39 E C 1.877 178.438 176.600 -0.066 0.000 1.004 39 E CA 1.781 58.077 56.400 -0.172 0.000 0.805 39 E CB -0.174 29.536 29.700 0.017 0.000 0.744 39 E HN 0.393 nan 8.360 nan 0.000 0.451 40 D N -0.210 120.217 120.400 0.045 0.000 2.117 40 D HA -0.141 4.495 4.640 -0.007 0.000 0.197 40 D C 1.693 178.026 176.300 0.055 0.000 0.987 40 D CA 1.289 55.325 54.000 0.060 0.000 0.829 40 D CB -0.300 40.556 40.800 0.094 0.000 0.961 40 D HN 0.214 nan 8.370 nan 0.000 0.460 41 A N 0.135 123.006 122.820 0.086 0.000 2.121 41 A HA -0.035 4.281 4.320 -0.007 0.000 0.218 41 A C 2.153 179.777 177.584 0.067 0.000 1.154 41 A CA 0.598 52.699 52.037 0.108 0.000 0.679 41 A CB -0.502 18.611 19.000 0.189 0.000 0.795 41 A HN 0.228 nan 8.150 nan 0.000 0.458 42 L N -0.779 120.434 121.223 -0.017 0.000 2.509 42 L HA -0.021 4.315 4.340 -0.007 0.000 0.222 42 L C 1.237 178.080 176.870 -0.045 0.000 1.123 42 L CA 0.249 55.045 54.840 -0.072 0.000 0.856 42 L CB -0.333 41.589 42.059 -0.230 0.000 0.985 42 L HN 0.173 nan 8.230 nan 0.000 0.456 43 D N 0.678 121.071 120.400 -0.013 0.000 2.218 43 D HA -0.218 4.418 4.640 -0.007 0.000 0.204 43 D C 2.175 178.509 176.300 0.057 0.000 0.976 43 D CA 1.142 55.152 54.000 0.017 0.000 0.853 43 D CB -0.018 40.804 40.800 0.035 0.000 0.939 43 D HN 0.568 nan 8.370 nan 0.000 0.481 44 Q N 0.788 120.630 119.800 0.070 0.000 2.389 44 Q HA -0.029 4.307 4.340 -0.007 0.000 0.204 44 Q C 0.770 176.867 176.000 0.162 0.000 0.944 44 Q CA 0.487 56.361 55.803 0.118 0.000 0.908 44 Q CB -0.401 28.395 28.738 0.097 0.000 1.002 44 Q HN 0.219 nan 8.270 nan 0.000 0.493 45 T N -1.800 112.792 114.554 0.063 0.000 2.828 45 T HA 0.116 4.462 4.350 -0.007 0.000 0.290 45 T C 0.125 174.680 174.700 -0.243 0.000 1.019 45 T CA -0.765 61.322 62.100 -0.022 0.000 1.031 45 T CB 1.552 70.385 68.868 -0.059 0.000 1.001 45 T HN 0.329 nan 8.240 nan 0.000 0.531 49 Q N 0.186 119.933 119.800 -0.089 0.000 2.079 49 Q HA 0.037 4.373 4.340 -0.007 0.000 0.200 49 Q C 1.791 177.751 176.000 -0.067 0.000 0.974 49 Q CA 2.215 57.998 55.803 -0.034 0.000 0.840 49 Q CB -0.418 28.349 28.738 0.048 0.000 0.898 49 Q HN 0.599 nan 8.270 nan 0.000 0.430 50 L N -0.131 121.020 121.223 -0.120 0.000 2.046 50 L HA -0.114 4.222 4.340 -0.007 0.000 0.208 50 L C 2.142 178.962 176.870 -0.083 0.000 1.077 50 L CA 1.783 56.562 54.840 -0.101 0.000 0.747 50 L CB -0.782 41.202 42.059 -0.124 0.000 0.896 50 L HN 0.292 nan 8.230 nan 0.000 0.432 51 A N -1.280 121.493 122.820 -0.079 0.000 1.908 51 A HA -0.188 4.128 4.320 -0.007 0.000 0.218 51 A C 2.294 179.859 177.584 -0.033 0.000 1.181 51 A CA 2.099 54.103 52.037 -0.054 0.000 0.627 51 A CB -1.036 17.933 19.000 -0.051 0.000 0.818 51 A HN 0.246 nan 8.150 nan 0.000 0.445 52 V N 0.589 120.482 119.914 -0.035 0.000 2.295 52 V HA -0.248 3.868 4.120 -0.007 0.000 0.246 52 V C 2.219 178.192 176.094 -0.203 0.000 1.049 52 V CA 2.353 64.594 62.300 -0.098 0.000 1.024 52 V CB -0.860 30.931 31.823 -0.053 0.000 0.648 52 V HN 0.505 nan 8.190 nan 0.000 0.447 53 D N -0.337 119.985 120.400 -0.130 0.000 2.123 53 D HA -0.149 4.487 4.640 -0.007 0.000 0.196 53 D C 2.279 178.513 176.300 -0.110 0.000 0.992 53 D CA 1.110 55.039 54.000 -0.118 0.000 0.833 53 D CB -0.163 40.593 40.800 -0.073 0.000 0.954 53 D HN 0.405 nan 8.370 nan 0.000 0.455 54 E N 0.056 120.202 120.200 -0.089 0.000 2.112 54 E HA -0.005 4.341 4.350 -0.007 0.000 0.190 54 E C 2.495 179.055 176.600 -0.066 0.000 0.979 54 E CA 0.075 56.431 56.400 -0.073 0.000 0.814 54 E CB -0.167 29.493 29.700 -0.067 0.000 0.762 54 E HN 0.338 nan 8.360 nan 0.000 0.460 55 L N 0.768 121.957 121.223 -0.056 0.000 2.056 55 L HA -0.140 4.196 4.340 -0.007 0.000 0.207 55 L C 2.271 179.130 176.870 -0.018 0.000 1.078 55 L CA 1.158 56.003 54.840 0.009 0.000 0.749 55 L CB -0.237 41.911 42.059 0.148 0.000 0.901 55 L HN -0.003 nan 8.230 nan 0.000 0.433 56 K N 0.044 120.348 120.400 -0.160 0.000 2.442 56 K HA -0.152 4.165 4.320 -0.007 0.000 0.198 56 K C 1.741 178.294 176.600 -0.078 0.000 1.044 56 K CA 0.822 57.005 56.287 -0.172 0.000 0.948 56 K CB 0.008 32.321 32.500 -0.313 0.000 0.762 56 K HN 0.305 nan 8.250 nan 0.000 0.472 57 K N 0.715 121.077 120.400 -0.064 0.000 2.418 57 K HA 0.050 4.366 4.320 -0.007 0.000 0.195 57 K C 0.737 177.318 176.600 -0.032 0.000 1.035 57 K CA 0.195 56.454 56.287 -0.047 0.000 1.003 57 K CB 0.159 32.629 32.500 -0.050 0.000 0.793 57 K HN 0.157 nan 8.250 nan 0.000 0.494 58 I N 0.920 121.478 120.570 -0.020 0.000 2.297 58 I HA 0.148 4.314 4.170 -0.007 0.000 0.291 58 I C -2.172 173.946 176.117 0.000 0.000 1.033 58 I CA -2.610 58.681 61.300 -0.014 0.000 1.253 58 I CB 1.346 39.333 38.000 -0.021 0.000 1.396 58 I HN -0.145 nan 8.210 nan 0.000 0.476 59 P HA -0.299 nan 4.420 nan 0.000 0.216 59 P C 1.112 178.414 177.300 0.004 0.000 1.167 59 P CA 1.934 65.031 63.100 -0.006 0.000 0.933 59 P CB -0.081 31.609 31.700 -0.017 0.000 0.793 60 E N -0.528 119.664 120.200 -0.013 0.000 2.204 60 E HA -0.107 4.239 4.350 -0.007 0.000 0.195 60 E C 1.958 178.565 176.600 0.013 0.000 0.990 60 E CA 1.213 57.598 56.400 -0.026 0.000 0.821 60 E CB -1.469 28.188 29.700 -0.072 0.000 0.750 60 E HN 0.165 nan 8.360 nan 0.000 0.477 61 V N 2.216 122.169 119.914 0.066 0.000 2.346 61 V HA -0.179 3.937 4.120 -0.007 0.000 0.244 61 V C 2.395 178.674 176.094 0.308 0.000 1.037 61 V CA 1.659 64.067 62.300 0.179 0.000 1.029 61 V CB -0.821 31.126 31.823 0.206 0.000 0.663 61 V HN 0.245 nan 8.190 nan 0.000 0.454 62 N N 1.011 119.834 118.700 0.206 0.000 2.205 62 N HA -0.171 4.565 4.740 -0.007 0.000 0.186 62 N C 1.740 177.358 175.510 0.179 0.000 1.015 62 N CA 1.758 54.918 53.050 0.184 0.000 0.862 62 N CB -0.188 38.330 38.487 0.052 0.000 0.986 62 N HN 0.463 nan 8.380 nan 0.000 0.429 63 A N 0.638 123.527 122.820 0.115 0.000 1.933 63 A HA -0.042 4.274 4.320 -0.007 0.000 0.218 63 A C 2.431 180.069 177.584 0.090 0.000 1.175 63 A CA 0.924 53.003 52.037 0.070 0.000 0.628 63 A CB -0.561 18.452 19.000 0.021 0.000 0.814 63 A HN 0.353 nan 8.150 nan 0.000 0.444 64 L N -2.490 118.812 121.223 0.131 0.000 2.109 64 L HA -0.068 4.268 4.340 -0.007 0.000 0.207 64 L C 2.406 179.308 176.870 0.053 0.000 1.086 64 L CA 0.880 55.818 54.840 0.163 0.000 0.760 64 L CB -0.591 41.596 42.059 0.214 0.000 0.910 64 L HN 0.317 nan 8.230 nan 0.000 0.437 65 F N 0.466 120.429 119.950 0.022 0.000 2.134 65 F HA -0.225 4.298 4.527 -0.006 0.000 0.299 65 F C 2.762 178.405 175.800 -0.263 0.000 1.097 65 F CA 1.698 59.581 58.000 -0.195 0.000 1.264 65 F CB -0.398 38.608 39.000 0.009 0.000 1.001 65 F HN -0.031 nan 8.300 nan 0.000 0.479 66 S N -0.353 115.386 115.700 0.064 0.000 2.348 66 S HA -0.207 4.259 4.470 -0.007 0.000 0.221 66 S C 1.806 176.391 174.600 -0.026 0.000 1.033 66 S CA 1.536 59.747 58.200 0.018 0.000 1.010 66 S CB -0.423 62.800 63.200 0.038 0.000 0.891 66 S HN 0.423 nan 8.310 nan 0.000 0.442 67 E N 0.480 120.678 120.200 -0.004 0.000 2.347 67 E HA 0.060 4.406 4.350 -0.007 0.000 0.196 67 E C -0.056 176.535 176.600 -0.015 0.000 1.008 67 E CA 0.009 56.427 56.400 0.030 0.000 0.852 67 E CB 0.055 29.828 29.700 0.121 0.000 0.783 67 E HN 0.139 nan 8.360 nan 0.000 0.505 68 R N -0.518 119.863 120.500 -0.197 0.000 3.416 68 R HA -0.196 4.140 4.340 -0.007 0.000 0.263 68 R C -0.958 175.376 176.300 0.057 0.000 1.053 68 R CA 0.536 56.394 56.100 -0.404 0.000 0.705 68 R CB -2.415 27.741 30.300 -0.240 0.000 1.124 68 R HN 0.308 nan 8.270 nan 0.000 0.444 69 W N 1.139 122.477 121.300 0.063 0.000 2.322 69 W HA 0.281 4.936 4.660 -0.007 0.000 0.328 69 W C -0.073 176.601 176.519 0.259 0.000 1.395 69 W CA 0.405 57.846 57.345 0.159 0.000 1.267 69 W CB 0.394 29.920 29.460 0.110 0.000 1.259 69 W HN 0.251 nan 8.180 nan 0.000 0.560 70 L N 9.017 129.768 121.223 -0.787 0.000 2.409 70 L HA 0.455 4.791 4.340 -0.007 0.000 0.262 70 L C -1.803 174.279 176.870 -1.313 0.000 0.992 70 L CA -2.424 51.929 54.840 -0.811 0.000 0.817 70 L CB 2.394 44.291 42.059 -0.269 0.000 1.350 70 L HN 0.303 nan 8.230 nan 0.000 0.411 71 P HA 0.141 nan 4.420 nan 0.000 0.271 71 P C -0.640 176.595 177.300 -0.108 0.000 1.216 71 P CA -0.311 62.518 63.100 -0.453 0.000 0.776 71 P CB 1.046 32.774 31.700 0.046 0.000 0.881 72 A N 5.462 128.314 122.820 0.052 0.000 2.483 72 A HA 0.349 4.665 4.320 -0.007 0.000 0.238 72 A C -1.660 176.055 177.584 0.218 0.000 1.070 72 A CA -0.848 51.261 52.037 0.119 0.000 0.770 72 A CB -1.351 17.756 19.000 0.178 0.000 1.008 72 A HN 0.481 nan 8.150 nan 0.000 0.497 73 P HA 0.434 nan 4.420 nan 0.000 0.271 73 P C -0.962 176.390 177.300 0.087 0.000 1.218 73 P CA 0.209 63.304 63.100 -0.007 0.000 0.780 73 P CB 0.390 32.043 31.700 -0.079 0.000 0.901 74 F N -0.934 119.040 119.950 0.040 0.000 2.588 74 F HA 0.603 5.125 4.527 -0.009 0.000 0.314 74 F C -0.497 175.260 175.800 -0.071 0.000 1.069 74 F CA -1.493 56.473 58.000 -0.057 0.000 0.931 74 F CB 1.141 40.018 39.000 -0.204 0.000 1.260 74 F HN 0.075 nan 8.300 nan 0.000 0.465 75 N N 2.596 121.353 118.700 0.095 0.000 2.437 75 N HA 0.325 5.061 4.740 -0.007 0.000 0.259 75 N C 0.465 176.012 175.510 0.061 0.000 0.983 75 N CA -0.571 52.502 53.050 0.039 0.000 0.937 75 N CB 1.246 39.736 38.487 0.004 0.000 1.122 75 N HN 0.903 nan 8.380 nan 0.000 0.499 76 L N 1.822 123.097 121.223 0.087 0.000 2.081 76 L HA -0.211 4.125 4.340 -0.007 0.000 0.212 76 L C 1.157 177.994 176.870 -0.055 0.000 1.080 76 L CA 1.258 56.107 54.840 0.015 0.000 0.754 76 L CB -0.113 41.953 42.059 0.011 0.000 0.893 76 L HN 0.617 nan 8.230 nan 0.000 0.433 77 D N -0.329 120.051 120.400 -0.033 0.000 2.178 77 D HA -0.172 4.464 4.640 -0.007 0.000 0.202 77 D C 1.610 177.885 176.300 -0.041 0.000 0.974 77 D CA 1.183 55.159 54.000 -0.040 0.000 0.841 77 D CB -0.100 40.685 40.800 -0.024 0.000 0.953 77 D HN 0.439 nan 8.370 nan 0.000 0.478 78 D N 0.558 120.935 120.400 -0.038 0.000 2.183 78 D HA -0.023 4.613 4.640 -0.007 0.000 0.203 78 D C 2.427 178.691 176.300 -0.061 0.000 0.969 78 D CA 0.189 54.169 54.000 -0.035 0.000 0.842 78 D CB 0.188 40.974 40.800 -0.023 0.000 0.957 78 D HN 0.232 nan 8.370 nan 0.000 0.484 79 L N 0.957 122.103 121.223 -0.129 0.000 2.056 79 L HA -0.114 4.222 4.340 -0.007 0.000 0.207 79 L C 2.616 179.431 176.870 -0.091 0.000 1.078 79 L CA 0.896 55.621 54.840 -0.191 0.000 0.749 79 L CB -0.378 41.446 42.059 -0.391 0.000 0.901 79 L HN -0.042 nan 8.230 nan 0.000 0.433 80 A N 0.484 123.234 122.820 -0.115 0.000 2.019 80 A HA -0.212 4.104 4.320 -0.007 0.000 0.219 80 A C 2.476 180.072 177.584 0.019 0.000 1.164 80 A CA 2.020 53.961 52.037 -0.160 0.000 0.644 80 A CB -0.628 18.267 19.000 -0.176 0.000 0.805 80 A HN 0.377 nan 8.150 nan 0.000 0.449 81 K N -0.335 120.089 120.400 0.039 0.000 2.525 81 K HA 0.450 4.766 4.320 -0.007 0.000 0.192 81 K C 0.677 177.341 176.600 0.106 0.000 1.029 81 K CA 0.564 56.896 56.287 0.075 0.000 1.029 81 K CB -0.891 31.629 32.500 0.033 0.000 0.814 81 K HN 0.567 nan 8.250 nan 0.000 0.503 82 L N 0.528 121.836 121.223 0.142 0.000 2.475 82 L HA 0.270 4.606 4.340 -0.007 0.000 0.253 82 L C -2.051 174.875 176.870 0.093 0.000 1.198 82 L CA -2.272 52.640 54.840 0.120 0.000 0.814 82 L CB 0.901 43.035 42.059 0.125 0.000 1.134 82 L HN 0.062 nan 8.230 nan 0.000 0.478 83 P HA -0.053 nan 4.420 nan 0.000 0.270 83 P C 0.205 177.352 177.300 -0.254 0.000 1.221 83 P CA -0.100 62.949 63.100 -0.084 0.000 0.788 83 P CB 0.530 32.210 31.700 -0.034 0.000 0.904 84 E N 1.384 121.379 120.200 -0.342 0.000 2.068 84 E HA -0.190 4.156 4.350 -0.007 0.000 0.207 84 E C 1.906 178.362 176.600 -0.239 0.000 1.032 84 E CA 2.461 58.588 56.400 -0.455 0.000 0.839 84 E CB -1.123 28.434 29.700 -0.239 0.000 0.758 84 E HN 0.628 nan 8.360 nan 0.000 0.457 85 G N -0.543 108.205 108.800 -0.086 0.000 3.189 85 G HA2 0.042 3.998 3.960 -0.007 0.000 0.225 85 G HA3 0.042 3.998 3.960 -0.007 0.000 0.225 85 G C 0.274 175.202 174.900 0.046 0.000 1.159 85 G CA 0.412 45.512 45.100 -0.001 0.000 0.763 85 G HN 0.389 nan 8.290 nan 0.000 0.549 86 T N -1.528 113.062 114.554 0.061 0.000 2.802 86 T HA 0.173 4.519 4.350 -0.007 0.000 0.305 86 T C 1.543 176.340 174.700 0.161 0.000 1.053 86 T CA -0.367 61.798 62.100 0.109 0.000 1.058 86 T CB 1.470 70.411 68.868 0.121 0.000 0.988 86 T HN -0.046 nan 8.240 nan 0.000 0.539 87 L N 2.240 123.568 121.223 0.175 0.000 2.046 87 L HA 0.151 4.487 4.340 -0.007 0.000 0.208 87 L C 2.546 179.624 176.870 0.346 0.000 1.077 87 L CA 2.519 57.480 54.840 0.202 0.000 0.747 87 L CB -1.398 40.748 42.059 0.145 0.000 0.896 87 L HN 0.961 nan 8.230 nan 0.000 0.432 88 G N -1.808 107.243 108.800 0.418 0.000 2.459 88 G HA2 -0.397 3.559 3.960 -0.007 0.000 0.217 88 G HA3 -0.397 3.559 3.960 -0.007 0.000 0.217 88 G C 1.531 176.513 174.900 0.136 0.000 1.183 88 G CA 1.136 46.400 45.100 0.274 0.000 0.776 88 G HN 0.616 nan 8.290 nan 0.000 0.552 89 H N -0.092 119.020 119.070 0.070 0.000 2.319 89 H HA -0.064 4.489 4.556 -0.006 0.000 0.299 89 H C 2.692 178.044 175.328 0.040 0.000 1.092 89 H CA 1.905 57.974 56.048 0.033 0.000 1.302 89 H CB -0.110 29.672 29.762 0.033 0.000 1.373 89 H HN 0.133 nan 8.280 nan 0.000 0.497 90 V N 0.062 120.100 119.914 0.206 0.000 2.295 90 V HA -0.295 3.821 4.120 -0.007 0.000 0.246 90 V C 2.141 178.292 176.094 0.094 0.000 1.049 90 V CA 2.126 64.510 62.300 0.140 0.000 1.024 90 V CB -0.919 30.983 31.823 0.132 0.000 0.648 90 V HN 0.483 nan 8.190 nan 0.000 0.447 91 Y N 1.421 121.712 120.300 -0.015 0.000 2.114 91 Y HA -0.226 4.323 4.550 -0.002 0.000 0.284 91 Y C 2.446 178.284 175.900 -0.104 0.000 1.143 91 Y CA 1.529 59.596 58.100 -0.056 0.000 1.135 91 Y CB -0.835 37.625 38.460 0.001 0.000 0.980 91 Y HN 0.138 nan 8.280 nan 0.000 0.499 92 A N 0.498 123.201 122.820 -0.195 0.000 1.877 92 A HA -0.215 4.101 4.320 -0.007 0.000 0.216 92 A C 2.447 179.879 177.584 -0.254 0.000 1.186 92 A CA 2.863 54.729 52.037 -0.285 0.000 0.620 92 A CB -1.402 17.458 19.000 -0.234 0.000 0.822 92 A HN 0.503 nan 8.150 nan 0.000 0.443 93 R N 0.870 121.228 120.500 -0.236 0.000 2.091 93 R HA -0.088 4.248 4.340 -0.007 0.000 0.238 93 R C 1.366 177.591 176.300 -0.125 0.000 1.136 93 R CA 1.906 57.893 56.100 -0.188 0.000 0.959 93 R CB -1.419 28.778 30.300 -0.172 0.000 0.856 93 R HN 0.937 nan 8.270 nan 0.000 0.437 97 A N 1.977 124.763 122.820 -0.057 0.000 2.016 97 A HA 0.160 4.476 4.320 -0.007 0.000 0.217 97 A C 1.472 179.038 177.584 -0.029 0.000 1.162 97 A CA 1.593 53.607 52.037 -0.038 0.000 0.662 97 A CB -0.220 18.758 19.000 -0.036 0.000 0.812 97 A HN 0.323 nan 8.150 nan 0.000 0.450 105 Y N -1.450 118.943 120.300 0.157 0.000 2.728 105 Y HA 0.570 5.115 4.550 -0.007 0.000 0.330 105 Y C -0.637 175.155 175.900 -0.180 0.000 1.234 105 Y CA -2.079 56.062 58.100 0.068 0.000 1.070 105 Y CB 0.605 39.081 38.460 0.028 0.000 1.300 105 Y HN -0.186 nan 8.280 nan 0.000 0.467 106 K N 2.257 122.419 120.400 -0.396 0.000 2.310 106 K HA 0.236 4.552 4.320 -0.007 0.000 0.290 106 K C -0.948 175.547 176.600 -0.174 0.000 1.077 106 K CA -0.310 55.760 56.287 -0.362 0.000 0.922 106 K CB 0.399 32.572 32.500 -0.545 0.000 1.057 106 K HN 0.603 nan 8.250 nan 0.000 0.479 107 K N 2.487 122.796 120.400 -0.152 0.000 2.205 107 K HA 0.273 4.589 4.320 -0.007 0.000 0.279 107 K C -0.733 175.847 176.600 -0.033 0.000 1.027 107 K CA -0.578 55.672 56.287 -0.062 0.000 0.932 107 K CB 1.630 34.052 32.500 -0.131 0.000 1.032 107 K HN 0.222 nan 8.250 nan 0.000 0.466 108 V N 4.664 124.582 119.914 0.007 0.000 2.735 108 V HA 0.303 4.419 4.120 -0.007 0.000 0.310 108 V C -2.151 173.959 176.094 0.027 0.000 1.061 108 V CA -1.781 60.527 62.300 0.012 0.000 0.913 108 V CB 1.863 33.697 31.823 0.018 0.000 1.005 108 V HN 0.778 nan 8.190 nan 0.000 0.428 109 P HA 0.240 nan 4.420 nan 0.000 0.276 109 P C -0.571 176.761 177.300 0.054 0.000 1.235 109 P CA -0.137 62.983 63.100 0.034 0.000 0.772 109 P CB 0.886 32.601 31.700 0.025 0.000 0.871 110 V N 4.415 124.372 119.914 0.071 0.000 2.403 110 V HA -0.035 4.081 4.120 -0.007 0.000 0.265 110 V C 1.431 177.578 176.094 0.090 0.000 1.034 110 V CA 0.402 62.766 62.300 0.107 0.000 1.036 110 V CB 0.688 32.605 31.823 0.157 0.000 1.032 110 V HN 0.421 nan 8.190 nan 0.000 0.478 111 V N 3.666 123.635 119.914 0.092 0.000 3.572 111 V HA 0.208 4.324 4.120 -0.007 0.000 0.260 111 V C 0.360 176.506 176.094 0.085 0.000 1.324 111 V CA 0.924 63.269 62.300 0.074 0.000 1.068 111 V CB 0.578 32.438 31.823 0.061 0.000 0.837 111 V HN 1.075 nan 8.190 nan 0.000 0.450 112 D N -2.975 117.497 120.400 0.119 0.000 2.851 112 D HA 0.089 4.725 4.640 -0.007 0.000 0.339 112 D C 0.145 176.577 176.300 0.220 0.000 1.347 112 D CA -0.320 53.761 54.000 0.136 0.000 0.888 112 D CB 0.311 41.176 40.800 0.109 0.000 1.431 112 D HN -0.228 nan 8.370 nan 0.000 0.509 113 D N -0.178 120.372 120.400 0.250 0.000 2.117 113 D HA -0.003 4.633 4.640 -0.007 0.000 0.197 113 D C 1.953 178.519 176.300 0.444 0.000 0.987 113 D CA 1.071 55.329 54.000 0.431 0.000 0.829 113 D CB 0.018 40.980 40.800 0.271 0.000 0.961 113 D HN 0.396 nan 8.370 nan 0.000 0.460 114 I N 1.100 121.823 120.570 0.256 0.000 2.202 114 I HA -0.252 3.914 4.170 -0.007 0.000 0.242 114 I C 2.417 178.625 176.117 0.151 0.000 1.091 114 I CA 1.188 62.599 61.300 0.184 0.000 1.368 114 I CB -0.192 37.878 38.000 0.118 0.000 1.058 114 I HN -0.006 nan 8.210 nan 0.000 0.410 115 S N 0.032 115.821 115.700 0.147 0.000 2.423 115 S HA -0.248 4.218 4.470 -0.007 0.000 0.231 115 S C 2.023 176.697 174.600 0.123 0.000 1.014 115 S CA 0.851 59.120 58.200 0.115 0.000 0.965 115 S CB -0.846 62.416 63.200 0.104 0.000 0.785 115 S HN 0.535 nan 8.310 nan 0.000 0.495 116 Y N 2.232 122.579 120.300 0.078 0.000 2.163 116 Y HA 0.071 4.617 4.550 -0.006 0.000 0.288 116 Y C 2.128 178.017 175.900 -0.018 0.000 1.136 116 Y CA 1.164 59.276 58.100 0.020 0.000 1.147 116 Y CB -0.687 37.773 38.460 -0.001 0.000 0.987 116 Y HN 0.272 nan 8.280 nan 0.000 0.509 117 L N 1.302 122.431 121.223 -0.158 0.000 2.083 117 L HA -0.072 4.264 4.340 -0.007 0.000 0.209 117 L C 1.449 178.271 176.870 -0.080 0.000 1.083 117 L CA 1.494 56.233 54.840 -0.169 0.000 0.752 117 L CB -0.946 41.219 42.059 0.177 0.000 0.899 117 L HN 0.163 nan 8.230 nan 0.000 0.433 121 W N 2.040 123.238 121.300 -0.171 0.000 2.354 121 W HA -0.172 4.485 4.660 -0.005 0.000 0.315 121 W C 1.961 178.372 176.519 -0.180 0.000 1.206 121 W CA 2.084 59.343 57.345 -0.144 0.000 1.290 121 W CB -0.073 29.306 29.460 -0.136 0.000 1.152 121 W HN 0.108 nan 8.180 nan 0.000 0.489 122 R N 0.391 120.698 120.500 -0.321 0.000 2.081 122 R HA -0.128 4.208 4.340 -0.007 0.000 0.235 122 R C 2.445 178.203 176.300 -0.904 0.000 1.131 122 R CA 2.153 57.883 56.100 -0.616 0.000 0.960 122 R CB -0.711 29.197 30.300 -0.653 0.000 0.856 122 R HN 0.099 nan 8.270 nan 0.000 0.436 123 S N -0.187 115.095 115.700 -0.698 0.000 2.402 123 S HA -0.121 4.345 4.470 -0.007 0.000 0.229 123 S C 1.999 176.437 174.600 -0.270 0.000 1.021 123 S CA 1.751 59.717 58.200 -0.391 0.000 0.974 123 S CB -0.126 62.993 63.200 -0.134 0.000 0.800 123 S HN 0.574 nan 8.310 nan 0.000 0.484 124 T N -0.588 113.737 114.554 -0.381 0.000 2.978 124 T HA 0.058 4.404 4.350 -0.007 0.000 0.248 124 T C 1.732 175.781 174.700 -1.085 0.000 1.018 124 T CA 0.417 62.203 62.100 -0.524 0.000 1.026 124 T CB -0.680 68.124 68.868 -0.108 0.000 1.032 124 T HN 0.628 nan 8.240 nan 0.000 0.485 125 H N 1.142 119.412 119.070 -1.334 0.000 2.460 125 H HA -0.123 4.430 4.556 -0.006 0.000 0.297 125 H C 1.401 176.117 175.328 -1.020 0.000 1.103 125 H CA 1.808 56.816 56.048 -1.733 0.000 1.292 125 H CB -0.477 28.036 29.762 -2.083 0.000 1.376 125 H HN 0.414 nan 8.280 nan 0.000 0.531 126 D N 0.240 119.996 120.400 -1.074 0.000 2.312 126 D HA -0.001 4.635 4.640 -0.007 0.000 0.211 126 D C 2.074 178.096 176.300 -0.464 0.000 0.964 126 D CA 0.509 54.170 54.000 -0.565 0.000 0.877 126 D CB -0.051 40.560 40.800 -0.314 0.000 0.924 126 D HN 0.493 nan 8.370 nan 0.000 0.515 127 I N -0.286 119.784 120.570 -0.834 0.000 2.480 127 I HA -0.197 3.969 4.170 -0.007 0.000 0.251 127 I C 1.518 177.169 176.117 -0.776 0.000 1.124 127 I CA 0.326 61.031 61.300 -0.992 0.000 1.444 127 I CB -0.197 37.036 38.000 -1.278 0.000 1.098 127 I HN 0.039 nan 8.210 nan 0.000 0.428 128 Y N 1.748 121.606 120.300 -0.736 0.000 2.029 128 Y HA -0.390 4.156 4.550 -0.006 0.000 0.269 128 Y C 2.943 178.658 175.900 -0.308 0.000 1.201 128 Y CA 1.731 59.556 58.100 -0.458 0.000 1.115 128 Y CB -1.945 36.390 38.460 -0.208 0.000 0.945 128 Y HN 0.465 nan 8.280 nan 0.000 0.497 129 H N -0.021 119.051 119.070 0.003 0.000 2.422 129 H HA -0.097 4.455 4.556 -0.007 0.000 0.298 129 H C 2.186 177.535 175.328 0.035 0.000 1.098 129 H CA 2.107 58.197 56.048 0.069 0.000 1.315 129 H CB -1.052 28.766 29.762 0.093 0.000 1.382 129 H HN 0.336 nan 8.280 nan 0.000 0.523 130 V N 0.078 119.678 119.914 -0.524 0.000 2.427 130 V HA -0.139 3.977 4.120 -0.007 0.000 0.248 130 V C 2.489 178.511 176.094 -0.120 0.000 1.051 130 V CA 1.308 63.457 62.300 -0.251 0.000 1.048 130 V CB -0.958 30.727 31.823 -0.231 0.000 0.666 130 V HN 0.261 nan 8.190 nan 0.000 0.456 131 V N 1.171 120.999 119.914 -0.143 0.000 2.346 131 V HA 0.002 4.118 4.120 -0.007 0.000 0.244 131 V C 3.137 179.191 176.094 -0.068 0.000 1.037 131 V CA 1.967 64.236 62.300 -0.051 0.000 1.029 131 V CB -1.224 30.617 31.823 0.031 0.000 0.663 131 V HN 0.642 nan 8.190 nan 0.000 0.454 132 A N -0.199 122.533 122.820 -0.147 0.000 2.015 132 A HA 0.237 4.553 4.320 -0.007 0.000 0.219 132 A C 1.845 179.309 177.584 -0.199 0.000 1.163 132 A CA 1.248 53.110 52.037 -0.292 0.000 0.646 132 A CB -0.812 17.895 19.000 -0.489 0.000 0.806 132 A HN 1.452 nan 8.150 nan 0.000 0.448 133 G N -1.800 106.929 108.800 -0.117 0.000 2.401 133 G HA2 -0.168 3.788 3.960 -0.007 0.000 0.283 133 G HA3 -0.168 3.788 3.960 -0.007 0.000 0.283 133 G C -0.359 174.279 174.900 -0.437 0.000 1.117 133 G CA 0.093 45.070 45.100 -0.206 0.000 1.051 133 G HN 0.368 nan 8.290 nan 0.000 0.510 134 F N -0.081 119.911 119.950 0.070 0.000 2.563 134 F HA 0.513 5.035 4.527 -0.008 0.000 0.316 134 F C 0.453 176.311 175.800 0.097 0.000 1.076 134 F CA -1.050 57.004 58.000 0.090 0.000 0.921 134 F CB 1.525 40.580 39.000 0.092 0.000 1.209 134 F HN 0.029 nan 8.300 nan 0.000 0.462 135 D N -0.064 120.471 120.400 0.226 0.000 2.360 135 D HA 0.118 4.754 4.640 -0.007 0.000 0.242 135 D C 1.227 177.507 176.300 -0.035 0.000 1.184 135 D CA 0.241 54.297 54.000 0.093 0.000 0.930 135 D CB 1.010 41.856 40.800 0.076 0.000 1.161 135 D HN 0.669 nan 8.370 nan 0.000 0.447 136 T N -2.389 112.086 114.554 -0.132 0.000 3.085 136 T HA -0.074 4.272 4.350 -0.007 0.000 0.263 136 T C 0.792 175.430 174.700 -0.103 0.000 1.127 136 T CA -0.156 61.806 62.100 -0.230 0.000 1.103 136 T CB -0.460 68.281 68.868 -0.211 0.000 0.921 136 T HN 0.467 nan 8.240 nan 0.000 0.510 137 N N 1.125 119.795 118.700 -0.050 0.000 2.288 137 N HA 0.153 4.889 4.740 -0.007 0.000 0.237 137 N C 1.108 176.615 175.510 -0.004 0.000 1.311 137 N CA -0.404 52.617 53.050 -0.049 0.000 0.909 137 N CB 0.142 38.576 38.487 -0.088 0.000 1.167 137 N HN -0.134 nan 8.380 nan 0.000 0.476 138 V N -0.867 119.027 119.914 -0.033 0.000 2.287 138 V HA -0.246 3.870 4.120 -0.007 0.000 0.248 138 V C 1.752 178.011 176.094 0.275 0.000 1.053 138 V CA 1.644 63.994 62.300 0.082 0.000 1.027 138 V CB -1.055 30.787 31.823 0.031 0.000 0.646 138 V HN 0.558 nan 8.190 nan 0.000 0.447 139 F N 1.279 121.276 119.950 0.079 0.000 2.186 139 F HA 0.041 4.566 4.527 -0.004 0.000 0.299 139 F C 2.432 178.302 175.800 0.117 0.000 1.090 139 F CA 0.917 58.970 58.000 0.089 0.000 1.307 139 F CB -1.758 37.289 39.000 0.079 0.000 1.019 139 F HN 0.214 nan 8.300 nan 0.000 0.489 140 G N -0.412 108.570 108.800 0.304 0.000 2.418 140 G HA2 -0.237 3.719 3.960 -0.007 0.000 0.217 140 G HA3 -0.237 3.719 3.960 -0.007 0.000 0.217 140 G C 1.646 176.644 174.900 0.164 0.000 1.158 140 G CA 0.713 45.983 45.100 0.283 0.000 0.771 140 G HN 0.321 nan 8.290 nan 0.000 0.545 141 E N -0.236 120.036 120.200 0.120 0.000 2.072 141 E HA -0.065 4.281 4.350 -0.007 0.000 0.191 141 E C 2.521 179.174 176.600 0.089 0.000 0.985 141 E CA 0.607 57.060 56.400 0.090 0.000 0.801 141 E CB -0.010 29.756 29.700 0.110 0.000 0.750 141 E HN 0.315 nan 8.360 nan 0.000 0.452 142 I N 0.339 120.995 120.570 0.143 0.000 2.315 142 I HA -0.107 4.059 4.170 -0.007 0.000 0.248 142 I C 2.402 178.540 176.117 0.035 0.000 1.117 142 I CA 1.322 62.703 61.300 0.135 0.000 1.404 142 I CB -1.750 36.360 38.000 0.182 0.000 1.071 142 I HN 0.141 nan 8.210 nan 0.000 0.419 143 G N 1.517 110.308 108.800 -0.015 0.000 2.459 143 G HA2 -0.278 3.678 3.960 -0.007 0.000 0.217 143 G HA3 -0.278 3.678 3.960 -0.007 0.000 0.217 143 G C 1.788 176.261 174.900 -0.711 0.000 1.183 143 G CA 0.934 45.917 45.100 -0.194 0.000 0.776 143 G HN 0.359 nan 8.290 nan 0.000 0.552 144 L N 0.229 120.908 121.223 -0.907 0.000 2.042 144 L HA -0.107 4.229 4.340 -0.007 0.000 0.210 144 L C 2.818 179.640 176.870 -0.079 0.000 1.076 144 L CA 2.016 56.453 54.840 -0.672 0.000 0.749 144 L CB -0.427 41.478 42.059 -0.256 0.000 0.893 144 L HN 0.163 nan 8.230 nan 0.000 0.432 145 Q N -0.233 119.591 119.800 0.039 0.000 2.124 145 Q HA -0.142 4.194 4.340 -0.007 0.000 0.202 145 Q C 2.310 178.440 176.000 0.217 0.000 0.977 145 Q CA 1.666 57.582 55.803 0.189 0.000 0.850 145 Q CB -0.585 28.256 28.738 0.171 0.000 0.901 145 Q HN 0.716 nan 8.270 nan 0.000 0.429 146 A N 0.147 123.059 122.820 0.154 0.000 1.930 146 A HA -0.145 4.171 4.320 -0.007 0.000 0.217 146 A C 1.901 179.600 177.584 0.190 0.000 1.175 146 A CA 0.931 53.103 52.037 0.225 0.000 0.627 146 A CB -0.674 18.454 19.000 0.215 0.000 0.815 146 A HN 0.338 nan 8.150 nan 0.000 0.443 147 F N -0.602 119.344 119.950 -0.007 0.000 2.084 147 F HA -0.111 4.412 4.527 -0.005 0.000 0.296 147 F C 1.915 177.711 175.800 -0.008 0.000 1.111 147 F CA 1.809 59.804 58.000 -0.008 0.000 1.224 147 F CB -0.558 38.478 39.000 0.060 0.000 0.991 147 F HN 0.273 nan 8.300 nan 0.000 0.471 148 F N 0.336 120.458 119.950 0.288 0.000 2.095 148 F HA -0.204 4.319 4.527 -0.006 0.000 0.298 148 F C 2.149 177.958 175.800 0.015 0.000 1.104 148 F CA 1.732 59.842 58.000 0.183 0.000 1.232 148 F CB -0.739 38.423 39.000 0.269 0.000 0.987 148 F HN 0.076 nan 8.300 nan 0.000 0.475 149 L N 0.584 121.878 121.223 0.119 0.000 2.042 149 L HA -0.150 4.186 4.340 -0.007 0.000 0.210 149 L C 2.485 179.242 176.870 -0.189 0.000 1.076 149 L CA 2.038 56.885 54.840 0.011 0.000 0.749 149 L CB -1.120 41.040 42.059 0.167 0.000 0.893 149 L HN 0.169 nan 8.230 nan 0.000 0.432 150 A N -1.549 120.987 122.820 -0.473 0.000 1.972 150 A HA -0.222 4.094 4.320 -0.007 0.000 0.219 150 A C 2.177 179.415 177.584 -0.576 0.000 1.169 150 A CA 1.844 53.320 52.037 -0.934 0.000 0.635 150 A CB -0.388 17.804 19.000 -1.346 0.000 0.810 150 A HN 0.671 nan 8.150 nan 0.000 0.446 151 Q N -1.036 118.465 119.800 -0.498 0.000 2.063 151 Q HA 0.022 4.358 4.340 -0.007 0.000 0.194 151 Q C 0.077 175.844 176.000 -0.388 0.000 0.974 151 Q CA 1.403 56.949 55.803 -0.429 0.000 0.827 151 Q CB 0.117 28.603 28.738 -0.420 0.000 0.902 151 Q HN 0.672 nan 8.270 nan 0.000 0.462 152 T N 0.072 114.302 114.554 -0.541 0.000 3.133 152 T HA 0.381 4.727 4.350 -0.007 0.000 0.368 152 T C -2.895 171.516 174.700 -0.482 0.000 1.190 152 T CA -1.894 59.913 62.100 -0.488 0.000 1.282 152 T CB 1.380 69.950 68.868 -0.497 0.000 1.042 152 T HN -0.111 nan 8.240 nan 0.000 0.536 153 P HA 0.398 nan 4.420 nan 0.000 0.267 153 P C -0.120 177.129 177.300 -0.084 0.000 1.209 153 P CA -0.376 62.647 63.100 -0.128 0.000 0.763 153 P CB 0.314 31.967 31.700 -0.079 0.000 0.816 154 I N 1.020 121.568 120.570 -0.035 0.000 2.689 154 I HA 0.553 4.719 4.170 -0.007 0.000 0.299 154 I C -1.781 174.243 176.117 -0.155 0.000 1.059 154 I CA -3.173 58.074 61.300 -0.087 0.000 1.055 154 I CB 2.413 40.353 38.000 -0.100 0.000 1.243 154 I HN 0.025 nan 8.210 nan 0.000 0.425 155 P HA -0.247 nan 4.420 nan 0.000 0.217 155 P C 1.679 178.809 177.300 -0.283 0.000 1.162 155 P CA 1.582 64.550 63.100 -0.219 0.000 0.901 155 P CB 0.201 31.765 31.700 -0.228 0.000 0.793 156 I N -0.220 120.111 120.570 -0.399 0.000 2.315 156 I HA -0.240 3.926 4.170 -0.007 0.000 0.251 156 I C 2.169 178.138 176.117 -0.247 0.000 1.125 156 I CA 1.651 62.688 61.300 -0.439 0.000 1.392 156 I CB -0.603 37.096 38.000 -0.501 0.000 1.065 156 I HN -0.146 nan 8.210 nan 0.000 0.424 157 S N -0.530 115.057 115.700 -0.188 0.000 2.368 157 S HA -0.038 4.428 4.470 -0.007 0.000 0.224 157 S C 1.104 175.728 174.600 0.041 0.000 1.029 157 S CA 0.797 58.995 58.200 -0.005 0.000 0.988 157 S CB -0.369 62.904 63.200 0.122 0.000 0.838 157 S HN 0.253 nan 8.310 nan 0.000 0.462 161 L N -0.067 121.320 121.223 0.273 0.000 2.023 161 L HA -0.088 4.248 4.340 -0.007 0.000 0.205 161 L C 2.445 179.465 176.870 0.250 0.000 1.073 161 L CA 1.740 56.715 54.840 0.225 0.000 0.745 161 L CB -0.008 42.144 42.059 0.155 0.000 0.900 161 L HN 0.229 nan 8.230 nan 0.000 0.435 162 S N -0.098 115.759 115.700 0.261 0.000 2.359 162 S HA -0.255 4.211 4.470 -0.007 0.000 0.224 162 S C 1.717 176.553 174.600 0.394 0.000 1.035 162 S CA 1.774 60.144 58.200 0.283 0.000 1.018 162 S CB -0.544 62.801 63.200 0.242 0.000 0.876 162 S HN 0.413 nan 8.310 nan 0.000 0.448 163 F N 2.845 123.044 119.950 0.415 0.000 2.065 163 F HA 0.005 4.528 4.527 -0.008 0.000 0.298 163 F C 1.553 177.511 175.800 0.263 0.000 1.112 163 F CA 0.911 59.144 58.000 0.389 0.000 1.212 163 F CB -1.201 38.123 39.000 0.540 0.000 0.975 163 F HN 0.205 nan 8.300 nan 0.000 0.476 169 S N 2.235 117.980 115.700 0.074 0.000 2.383 169 S HA -0.048 4.418 4.470 -0.007 0.000 0.229 169 S C 1.954 176.445 174.600 -0.181 0.000 1.030 169 S CA 1.306 59.410 58.200 -0.161 0.000 1.002 169 S CB -0.629 62.307 63.200 -0.439 0.000 0.829 169 S HN 0.435 nan 8.310 nan 0.000 0.467 170 L N -0.982 120.122 121.223 -0.199 0.000 2.049 170 L HA 0.039 4.375 4.340 -0.007 0.000 0.203 170 L C 2.435 179.013 176.870 -0.486 0.000 1.074 170 L CA 1.404 55.996 54.840 -0.412 0.000 0.749 170 L CB -0.427 41.267 42.059 -0.609 0.000 0.907 170 L HN 0.290 nan 8.230 nan 0.000 0.439 171 Y N -0.567 119.708 120.300 -0.042 0.000 2.503 171 Y HA 0.018 4.565 4.550 -0.006 0.000 0.277 171 Y C 0.993 176.897 175.900 0.007 0.000 1.102 171 Y CA -0.134 57.952 58.100 -0.024 0.000 1.261 171 Y CB 0.249 38.686 38.460 -0.037 0.000 1.096 171 Y HN 0.256 nan 8.280 nan 0.000 0.546 172 Q N -0.068 119.825 119.800 0.155 0.000 3.180 172 Q HA 0.285 4.621 4.340 -0.007 0.000 0.317 172 Q C -2.632 173.451 176.000 0.139 0.000 0.824 172 Q CA -1.687 54.202 55.803 0.144 0.000 0.926 172 Q CB 0.952 29.794 28.738 0.174 0.000 1.487 172 Q HN 0.063 nan 8.270 nan 0.000 0.389 173 P HA -0.182 nan 4.420 nan 0.000 0.225 173 P C 1.197 178.565 177.300 0.114 0.000 1.148 173 P CA 1.449 64.588 63.100 0.064 0.000 0.779 173 P CB 0.028 31.706 31.700 -0.037 0.000 0.780 174 T N -4.046 110.570 114.554 0.104 0.000 3.051 174 T HA -0.021 4.325 4.350 -0.007 0.000 0.269 174 T C 1.274 176.058 174.700 0.141 0.000 1.127 174 T CA 0.809 62.972 62.100 0.104 0.000 1.107 174 T CB -0.771 68.145 68.868 0.081 0.000 0.898 174 T HN 0.033 nan 8.240 nan 0.000 0.517 175 N N -0.431 118.384 118.700 0.192 0.000 2.204 175 N HA 0.265 5.001 4.740 -0.007 0.000 0.219 175 N C 0.492 176.053 175.510 0.084 0.000 1.151 175 N CA -0.294 52.896 53.050 0.234 0.000 0.867 175 N CB 0.039 38.813 38.487 0.477 0.000 1.043 175 N HN 0.336 nan 8.380 nan 0.000 0.516 176 F N 2.321 122.249 119.950 -0.037 0.000 2.134 176 F HA -0.044 4.479 4.527 -0.007 0.000 0.299 176 F C 2.271 177.999 175.800 -0.118 0.000 1.097 176 F CA 1.484 59.425 58.000 -0.099 0.000 1.264 176 F CB 0.207 39.175 39.000 -0.053 0.000 1.001 176 F HN -0.112 nan 8.300 nan 0.000 0.479 177 K N 0.151 120.516 120.400 -0.058 0.000 2.063 177 K HA -0.208 4.108 4.320 -0.007 0.000 0.208 177 K C 2.229 178.717 176.600 -0.187 0.000 1.048 177 K CA 1.316 57.533 56.287 -0.117 0.000 0.928 177 K CB -0.457 32.044 32.500 0.002 0.000 0.713 177 K HN 0.332 nan 8.250 nan 0.000 0.442 178 A N 1.402 124.131 122.820 -0.152 0.000 1.902 178 A HA -0.096 4.220 4.320 -0.007 0.000 0.217 178 A C 1.323 178.694 177.584 -0.356 0.000 1.181 178 A CA 0.744 52.696 52.037 -0.142 0.000 0.623 178 A CB -0.501 18.515 19.000 0.028 0.000 0.818 178 A HN 0.373 nan 8.150 nan 0.000 0.443 182 E N 1.438 121.653 120.200 0.026 0.000 2.107 182 E HA 0.164 4.510 4.350 -0.007 0.000 0.191 182 E C 2.009 178.717 176.600 0.180 0.000 0.982 182 E CA 0.833 57.329 56.400 0.161 0.000 0.809 182 E CB -0.130 29.677 29.700 0.178 0.000 0.756 182 E HN 0.558 nan 8.360 nan 0.000 0.459 183 I N 1.387 121.991 120.570 0.057 0.000 2.179 183 I HA -0.281 3.885 4.170 -0.007 0.000 0.242 183 I C 2.511 178.702 176.117 0.122 0.000 1.088 183 I CA 1.437 62.778 61.300 0.068 0.000 1.357 183 I CB -0.370 37.623 38.000 -0.011 0.000 1.051 183 I HN 0.070 nan 8.210 nan 0.000 0.409 184 S N 1.043 116.788 115.700 0.075 0.000 2.356 184 S HA -0.268 4.198 4.470 -0.007 0.000 0.223 184 S C 2.107 176.807 174.600 0.167 0.000 1.032 184 S CA 1.199 59.456 58.200 0.094 0.000 1.005 184 S CB -0.668 62.555 63.200 0.039 0.000 0.867 184 S HN 0.379 nan 8.310 nan 0.000 0.449 185 R N 1.765 122.372 120.500 0.179 0.000 2.094 185 R HA -0.085 4.251 4.340 -0.007 0.000 0.239 185 R C 2.526 179.032 176.300 0.344 0.000 1.137 185 R CA 1.775 58.008 56.100 0.222 0.000 0.943 185 R CB -1.304 29.116 30.300 0.200 0.000 0.850 185 R HN 0.519 nan 8.270 nan 0.000 0.433 186 G N -0.196 108.890 108.800 0.478 0.000 2.514 186 G HA2 -0.363 3.593 3.960 -0.007 0.000 0.217 186 G HA3 -0.363 3.593 3.960 -0.007 0.000 0.217 186 G C 1.304 176.416 174.900 0.353 0.000 1.198 186 G CA 1.113 46.575 45.100 0.605 0.000 0.780 186 G HN 0.484 nan 8.290 nan 0.000 0.565 187 Y N 1.123 121.494 120.300 0.119 0.000 2.128 187 Y HA -0.124 4.422 4.550 -0.007 0.000 0.284 187 Y C 3.064 178.914 175.900 -0.084 0.000 1.154 187 Y CA 2.232 60.328 58.100 -0.007 0.000 1.149 187 Y CB -0.204 38.247 38.460 -0.015 0.000 0.976 187 Y HN 0.129 nan 8.280 nan 0.000 0.505 188 R N -0.570 120.017 120.500 0.145 0.000 2.080 188 R HA -0.180 4.156 4.340 -0.007 0.000 0.236 188 R C 2.064 178.330 176.300 -0.057 0.000 1.137 188 R CA 2.150 58.275 56.100 0.041 0.000 0.943 188 R CB -0.622 29.766 30.300 0.147 0.000 0.846 188 R HN 0.290 nan 8.270 nan 0.000 0.431 189 V N 0.010 119.968 119.914 0.075 0.000 2.358 189 V HA -0.148 3.968 4.120 -0.007 0.000 0.246 189 V C 2.380 178.347 176.094 -0.212 0.000 1.047 189 V CA 2.039 64.404 62.300 0.109 0.000 1.035 189 V CB -0.920 31.100 31.823 0.329 0.000 0.658 189 V HN 0.669 nan 8.190 nan 0.000 0.452 190 G N -0.568 107.865 108.800 -0.612 0.000 2.422 190 G HA2 -0.228 3.728 3.960 -0.007 0.000 0.218 190 G HA3 -0.228 3.728 3.960 -0.007 0.000 0.218 190 G C 1.812 176.248 174.900 -0.774 0.000 1.146 190 G CA 1.151 45.469 45.100 -1.303 0.000 0.769 190 G HN 0.514 nan 8.290 nan 0.000 0.547 191 S N -0.096 115.209 115.700 -0.659 0.000 2.419 191 S HA -0.064 4.402 4.470 -0.007 0.000 0.233 191 S C 1.447 175.758 174.600 -0.482 0.000 1.016 191 S CA 0.839 58.676 58.200 -0.604 0.000 0.974 191 S CB -0.266 62.542 63.200 -0.653 0.000 0.786 191 S HN 0.704 nan 8.310 nan 0.000 0.492 192 H N 0.075 119.040 119.070 -0.175 0.000 2.507 192 H HA 0.263 4.815 4.556 -0.007 0.000 0.294 192 H C -0.464 174.807 175.328 -0.095 0.000 1.064 192 H CA -0.127 55.860 56.048 -0.102 0.000 1.138 192 H CB 0.421 30.154 29.762 -0.049 0.000 1.515 192 H HN 0.054 nan 8.280 nan 0.000 0.547 193 T N 2.936 117.436 114.554 -0.091 0.000 2.893 193 T HA 0.079 4.425 4.350 -0.007 0.000 0.324 193 T C -1.671 172.978 174.700 -0.085 0.000 1.082 193 T CA -1.459 60.605 62.100 -0.060 0.000 0.983 193 T CB 1.769 70.614 68.868 -0.039 0.000 1.005 193 T HN 0.187 nan 8.240 nan 0.000 0.475 194 P HA 0.003 nan 4.420 nan 0.000 0.217 194 P C 0.982 178.246 177.300 -0.059 0.000 1.151 194 P CA 0.404 63.471 63.100 -0.056 0.000 0.828 194 P CB -0.036 31.642 31.700 -0.036 0.000 0.788 195 G N 2.529 111.307 108.800 -0.038 0.000 2.389 195 G HA2 0.069 4.025 3.960 -0.007 0.000 0.287 195 G HA3 0.069 4.025 3.960 -0.007 0.000 0.287 195 G C 0.128 175.010 174.900 -0.029 0.000 1.126 195 G CA -0.339 44.736 45.100 -0.042 0.000 1.073 195 G HN 0.016 nan 8.290 nan 0.000 0.429 196 K N 3.318 123.683 120.400 -0.057 0.000 2.401 196 K HA 0.107 4.423 4.320 -0.007 0.000 0.278 196 K C 1.412 178.009 176.600 -0.005 0.000 1.018 196 K CA -0.374 55.883 56.287 -0.049 0.000 0.981 196 K CB 1.783 34.240 32.500 -0.072 0.000 0.933 196 K HN 0.366 nan 8.250 nan 0.000 0.477 197 L N 2.227 123.489 121.223 0.064 0.000 1.994 197 L HA -0.218 4.118 4.340 -0.007 0.000 0.208 197 L C 2.271 179.286 176.870 0.242 0.000 1.071 197 L CA 1.000 55.921 54.840 0.135 0.000 0.745 197 L CB -0.374 41.542 42.059 -0.239 0.000 0.892 197 L HN 0.563 nan 8.230 nan 0.000 0.431 198 I N 0.214 120.954 120.570 0.282 0.000 2.399 198 I HA -0.292 3.874 4.170 -0.007 0.000 0.254 198 I C 2.372 178.610 176.117 0.202 0.000 1.146 198 I CA 1.438 62.998 61.300 0.432 0.000 1.412 198 I CB -0.194 38.099 38.000 0.489 0.000 1.076 198 I HN 0.174 nan 8.210 nan 0.000 0.432 199 A N -0.759 122.077 122.820 0.028 0.000 2.167 199 A HA 0.018 4.334 4.320 -0.007 0.000 0.214 199 A C 1.012 178.410 177.584 -0.310 0.000 1.151 199 A CA 0.227 52.205 52.037 -0.098 0.000 0.735 199 A CB -0.328 18.616 19.000 -0.093 0.000 0.802 199 A HN 0.397 nan 8.150 nan 0.000 0.467 200 Q N 0.601 120.103 119.800 -0.497 0.000 2.288 200 Q HA 0.245 4.581 4.340 -0.007 0.000 0.254 200 Q C -0.664 174.651 176.000 -1.140 0.000 0.932 200 Q CA 0.162 55.394 55.803 -0.952 0.000 0.902 200 Q CB 0.759 28.499 28.738 -1.663 0.000 1.203 200 Q HN 0.282 nan 8.270 nan 0.000 0.415 201 K N 2.496 122.268 120.400 -1.047 0.000 2.333 201 K HA 0.071 4.387 4.320 -0.007 0.000 0.241 201 K C 0.325 176.606 176.600 -0.532 0.000 1.193 201 K CA -0.160 55.414 56.287 -1.189 0.000 1.142 201 K CB -0.079 31.846 32.500 -0.957 0.000 1.731 201 K HN 0.584 nan 8.250 nan 0.000 0.344 202 W N 1.390 122.567 121.300 -0.205 0.000 2.292 202 W HA -0.305 4.352 4.660 -0.005 0.000 0.304 202 W C 1.818 178.042 176.519 -0.491 0.000 1.228 202 W CA 1.420 58.591 57.345 -0.290 0.000 1.241 202 W CB -0.316 28.961 29.460 -0.305 0.000 1.142 202 W HN 0.573 nan 8.180 nan 0.000 0.520 203 D N -0.021 120.433 120.400 0.090 0.000 2.309 203 D HA -0.215 4.421 4.640 -0.007 0.000 0.212 203 D C 1.472 177.815 176.300 0.073 0.000 0.968 203 D CA 1.422 55.455 54.000 0.055 0.000 0.882 203 D CB -0.982 40.066 40.800 0.412 0.000 0.918 203 D HN 0.324 nan 8.370 nan 0.000 0.503 204 Q N -0.812 119.004 119.800 0.026 0.000 2.360 204 Q HA 0.311 4.647 4.340 -0.007 0.000 0.202 204 Q C 1.428 177.414 176.000 -0.023 0.000 0.915 204 Q CA 0.038 55.858 55.803 0.029 0.000 0.943 204 Q CB 0.447 29.180 28.738 -0.008 0.000 1.064 204 Q HN 0.332 nan 8.270 nan 0.000 0.511 205 L N -1.962 119.196 121.223 -0.109 0.000 2.766 205 L HA 0.159 4.495 4.340 -0.007 0.000 0.242 205 L C 0.961 177.845 176.870 0.025 0.000 1.136 205 L CA -0.181 54.620 54.840 -0.064 0.000 0.933 205 L CB 0.054 42.064 42.059 -0.082 0.000 1.241 205 L HN 0.335 nan 8.230 nan 0.000 0.522 206 W N 1.789 123.128 121.300 0.066 0.000 2.325 206 W HA -0.242 4.415 4.660 -0.005 0.000 0.299 206 W C 2.076 178.618 176.519 0.040 0.000 1.215 206 W CA 1.014 58.377 57.345 0.030 0.000 1.244 206 W CB -0.079 29.388 29.460 0.011 0.000 1.140 206 W HN 0.324 nan 8.180 nan 0.000 0.523 207 D N -0.221 120.338 120.400 0.265 0.000 2.328 207 D HA -0.003 4.633 4.640 -0.007 0.000 0.221 207 D C 0.167 176.532 176.300 0.109 0.000 1.072 207 D CA 0.398 54.496 54.000 0.164 0.000 0.850 207 D CB -0.488 40.393 40.800 0.135 0.000 0.922 207 D HN -0.064 nan 8.370 nan 0.000 0.516 208 V N 1.402 121.377 119.914 0.102 0.000 2.472 208 V HA 0.116 4.232 4.120 -0.007 0.000 0.290 208 V C 0.529 176.663 176.094 0.067 0.000 1.037 208 V CA -0.984 61.354 62.300 0.063 0.000 0.908 208 V CB 1.811 33.656 31.823 0.036 0.000 0.985 208 V HN 0.044 nan 8.190 nan 0.000 0.454 209 Q N 1.961 121.790 119.800 0.048 0.000 2.330 209 Q HA 0.086 4.422 4.340 -0.007 0.000 0.279 209 Q C 1.286 177.314 176.000 0.046 0.000 1.024 209 Q CA 0.127 55.956 55.803 0.043 0.000 0.900 209 Q CB 1.382 30.136 28.738 0.026 0.000 1.221 209 Q HN 0.628 nan 8.270 nan 0.000 0.396 210 V N 2.509 122.454 119.914 0.051 0.000 2.332 210 V HA -0.324 3.792 4.120 -0.007 0.000 0.248 210 V C 2.219 178.336 176.094 0.038 0.000 1.055 210 V CA 2.361 64.690 62.300 0.048 0.000 1.038 210 V CB -0.806 31.043 31.823 0.042 0.000 0.651 210 V HN 0.850 nan 8.190 nan 0.000 0.450 211 S N 0.286 116.004 115.700 0.029 0.000 2.383 211 S HA -0.287 4.179 4.470 -0.007 0.000 0.229 211 S C 1.882 176.495 174.600 0.023 0.000 1.030 211 S CA 1.670 59.884 58.200 0.023 0.000 1.002 211 S CB -0.442 62.768 63.200 0.017 0.000 0.829 211 S HN 0.617 nan 8.310 nan 0.000 0.467 212 E N 1.805 122.018 120.200 0.022 0.000 2.072 212 E HA -0.016 4.330 4.350 -0.007 0.000 0.191 212 E C 1.797 178.406 176.600 0.016 0.000 0.985 212 E CA 1.270 57.679 56.400 0.016 0.000 0.801 212 E CB -0.591 29.117 29.700 0.013 0.000 0.750 212 E HN 0.675 nan 8.360 nan 0.000 0.452 213 I N 0.190 120.777 120.570 0.029 0.000 2.179 213 I HA -0.278 3.888 4.170 -0.007 0.000 0.242 213 I C 2.551 178.695 176.117 0.045 0.000 1.088 213 I CA 1.302 62.623 61.300 0.036 0.000 1.357 213 I CB -0.327 37.722 38.000 0.082 0.000 1.051 213 I HN 0.053 nan 8.210 nan 0.000 0.409 214 R N 0.466 120.998 120.500 0.054 0.000 2.105 214 R HA -0.216 4.120 4.340 -0.007 0.000 0.239 214 R C 2.217 178.546 176.300 0.048 0.000 1.135 214 R CA 1.576 57.712 56.100 0.061 0.000 0.967 214 R CB -0.307 30.023 30.300 0.050 0.000 0.861 214 R HN 0.430 nan 8.270 nan 0.000 0.442 215 E N 0.328 120.546 120.200 0.029 0.000 2.072 215 E HA -0.131 4.215 4.350 -0.007 0.000 0.191 215 E C 2.074 178.679 176.600 0.008 0.000 0.985 215 E CA 0.894 57.305 56.400 0.018 0.000 0.801 215 E CB 0.194 29.900 29.700 0.011 0.000 0.750 215 E HN 0.213 nan 8.360 nan 0.000 0.452 216 R N 0.044 120.543 120.500 -0.001 0.000 2.073 216 R HA -0.087 4.249 4.340 -0.007 0.000 0.234 216 R C 2.390 178.677 176.300 -0.020 0.000 1.134 216 R CA 1.122 57.210 56.100 -0.021 0.000 0.952 216 R CB -0.244 30.031 30.300 -0.041 0.000 0.850 216 R HN 0.246 nan 8.270 nan 0.000 0.433 217 L N -0.360 120.863 121.223 -0.001 0.000 2.376 217 L HA 0.069 4.405 4.340 -0.007 0.000 0.219 217 L C 0.975 177.862 176.870 0.029 0.000 1.133 217 L CA 0.687 55.535 54.840 0.014 0.000 0.816 217 L CB -0.481 41.616 42.059 0.064 0.000 0.933 217 L HN 0.499 nan 8.230 nan 0.000 0.449 218 G N 0.217 109.036 108.800 0.032 0.000 2.326 218 G HA2 -0.219 3.737 3.960 -0.007 0.000 0.286 218 G HA3 -0.219 3.737 3.960 -0.007 0.000 0.286 218 G C 0.668 175.605 174.900 0.061 0.000 1.096 218 G CA 0.230 45.350 45.100 0.033 0.000 1.003 218 G HN 0.082 nan 8.290 nan 0.000 0.503 219 V N -0.295 119.675 119.914 0.093 0.000 2.380 219 V HA -0.256 3.860 4.120 -0.007 0.000 0.251 219 V C 3.117 179.281 176.094 0.118 0.000 1.063 219 V CA 3.643 66.030 62.300 0.145 0.000 1.055 219 V CB -1.319 30.605 31.823 0.169 0.000 0.657 219 V HN 1.005 nan 8.190 nan 0.000 0.455 220 N N -0.246 118.498 118.700 0.074 0.000 2.047 220 N HA -0.065 4.671 4.740 -0.007 0.000 0.193 220 N C 1.471 177.004 175.510 0.038 0.000 1.055 220 N CA 1.621 54.701 53.050 0.051 0.000 0.847 220 N CB -1.035 37.468 38.487 0.026 0.000 1.038 220 N HN 0.792 nan 8.380 nan 0.000 0.427 221 S N 0.000 115.712 115.700 0.021 0.000 2.498 221 S HA 0.000 4.466 4.470 -0.007 0.000 0.327 221 S CA 0.000 58.202 58.200 0.003 0.000 1.107 221 S CB 0.000 63.207 63.200 0.011 0.000 0.593 221 S HN 0.000 nan 8.310 nan 0.000 0.517