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 1bi2_1_A DATA FIRST_RESID 3 DATA SEQUENCE DLVDTTEMYL RTIYELEEEG VTPLRARIAE RLEQSGPTVS QTVARMERDG DATA SEQUENCE LVVVASDRSL QMTPTGRTLA TAVMRKHRLA ERLLTDIIGL DINKVHDEAC DATA SEQUENCE RWEHVMSDEV ERRLVKVLKD VSRSPFGNPI PGLDELGVXX XXXXXPGTRV DATA SEQUENCE IDAATSMPRK VRIVQINEIF QVETDQFTQL LDADIRVGSE VEIVDRXXHI DATA SEQUENCE TLSHNGKDVE LLDDLAHTIR IEE 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.262 176.300 -0.063 0.000 2.045 3 D CA 0.000 53.964 54.000 -0.060 0.000 0.868 3 D CB 0.000 40.753 40.800 -0.078 0.000 0.688 4 L N 2.194 123.387 121.223 -0.050 0.000 2.089 4 L HA -0.223 nan 4.340 nan 0.000 0.213 4 L C 0.903 177.746 176.870 -0.046 0.000 1.079 4 L CA 2.896 57.704 54.840 -0.053 0.000 0.758 4 L CB -1.393 40.637 42.059 -0.048 0.000 0.891 4 L HN 0.337 8.541 8.230 -0.043 0.000 0.433 5 V N 0.383 120.275 119.914 -0.037 0.000 2.307 5 V HA -0.432 nan 4.120 nan 0.000 0.245 5 V C 2.408 178.497 176.094 -0.008 0.000 1.045 5 V CA 3.817 66.108 62.300 -0.014 0.000 1.024 5 V CB -1.175 30.644 31.823 -0.006 0.000 0.651 5 V HN -0.491 7.774 8.190 -0.040 -0.100 0.449 6 D N -1.413 118.932 120.400 -0.092 0.000 2.178 6 D HA -0.169 nan 4.640 nan 0.000 0.202 6 D C 2.537 178.753 176.300 -0.140 0.000 0.974 6 D CA 3.460 57.283 54.000 -0.294 0.000 0.841 6 D CB -0.512 39.938 40.800 -0.584 0.000 0.953 6 D HN -0.021 8.594 8.370 -0.099 -0.304 0.478 7 T N 3.433 117.959 114.554 -0.046 0.000 2.674 7 T HA -0.229 nan 4.350 nan 0.000 0.265 7 T C 2.061 176.861 174.700 0.168 0.000 1.039 7 T CA 5.139 67.283 62.100 0.074 0.000 1.150 7 T CB -0.426 68.435 68.868 -0.012 0.000 0.864 7 T HN 0.443 8.433 8.240 -0.067 0.210 0.427 8 T N 5.093 119.677 114.554 0.050 0.000 2.699 8 T HA -0.362 nan 4.350 nan 0.000 0.268 8 T C 1.723 176.528 174.700 0.174 0.000 1.036 8 T CA 5.423 67.564 62.100 0.068 0.000 1.147 8 T CB -0.729 68.148 68.868 0.016 0.000 0.862 8 T HN -0.153 8.084 8.240 -0.004 0.000 0.446 9 E N 1.311 121.627 120.200 0.193 0.000 2.077 9 E HA -0.372 nan 4.350 nan 0.000 0.193 9 E C 2.106 178.855 176.600 0.250 0.000 0.989 9 E CA 3.052 59.589 56.400 0.228 0.000 0.800 9 E CB -0.301 29.592 29.700 0.322 0.000 0.746 9 E HN -0.391 8.066 8.360 0.162 0.000 0.452 10 M N 0.458 120.271 119.600 0.356 0.000 2.175 10 M HA -0.367 nan 4.480 nan 0.000 0.264 10 M C 2.118 178.512 176.300 0.158 0.000 1.063 10 M CA 3.696 59.147 55.300 0.252 0.000 1.119 10 M CB 0.121 32.891 32.600 0.283 0.000 1.377 10 M HN -0.206 8.237 8.290 0.392 0.082 0.415 11 Y N -1.044 119.301 120.300 0.075 0.000 2.114 11 Y HA -0.425 nan 4.550 nan 0.000 0.284 11 Y C 2.281 178.214 175.900 0.054 0.000 1.143 11 Y CA 4.491 62.623 58.100 0.054 0.000 1.135 11 Y CB -0.226 38.260 38.460 0.043 0.000 0.980 11 Y HN 0.142 8.642 8.280 0.488 0.073 0.499 12 L N -2.453 118.900 121.223 0.216 0.000 2.046 12 L HA -0.472 nan 4.340 nan 0.000 0.208 12 L C 2.197 179.139 176.870 0.120 0.000 1.077 12 L CA 3.205 58.133 54.840 0.148 0.000 0.747 12 L CB -0.506 41.627 42.059 0.122 0.000 0.896 12 L HN 0.576 8.846 8.230 0.245 0.107 0.432 13 R N -1.479 119.064 120.500 0.073 0.000 2.115 13 R HA -0.310 nan 4.340 nan 0.000 0.230 13 R C 2.336 178.664 176.300 0.048 0.000 1.111 13 R CA 3.614 59.722 56.100 0.014 0.000 0.976 13 R CB -0.098 30.155 30.300 -0.078 0.000 0.870 13 R HN -0.090 8.230 8.270 0.084 0.000 0.445 14 T N 2.956 117.525 114.554 0.025 0.000 2.812 14 T HA -0.178 nan 4.350 nan 0.000 0.264 14 T C 1.968 176.685 174.700 0.030 0.000 1.042 14 T CA 5.089 67.187 62.100 -0.003 0.000 1.140 14 T CB -0.514 68.305 68.868 -0.082 0.000 0.870 14 T HN -0.373 7.784 8.240 0.023 0.097 0.445 15 I N 1.850 122.452 120.570 0.053 0.000 2.208 15 I HA -0.576 nan 4.170 nan 0.000 0.245 15 I C 0.901 177.058 176.117 0.067 0.000 1.097 15 I CA 4.574 65.906 61.300 0.053 0.000 1.363 15 I CB -0.362 37.683 38.000 0.075 0.000 1.051 15 I HN -0.285 7.962 8.210 0.061 0.000 0.413 16 Y N -0.188 120.106 120.300 -0.009 0.000 2.165 16 Y HA -0.591 nan 4.550 nan 0.000 0.286 16 Y C 1.750 177.638 175.900 -0.021 0.000 1.155 16 Y CA 4.272 62.366 58.100 -0.011 0.000 1.164 16 Y CB -0.126 38.328 38.460 -0.011 0.000 0.978 16 Y HN -0.212 8.203 8.280 0.224 -0.000 0.513 17 E N -0.495 119.821 120.200 0.195 0.000 2.051 17 E HA -0.434 nan 4.350 nan 0.000 0.192 17 E C 2.543 179.147 176.600 0.007 0.000 0.991 17 E CA 3.248 59.708 56.400 0.100 0.000 0.799 17 E CB -0.186 29.543 29.700 0.048 0.000 0.748 17 E HN -0.467 7.926 8.360 0.193 0.082 0.449 18 L N -0.956 120.262 121.223 -0.009 0.000 1.989 18 L HA -0.475 nan 4.340 nan 0.000 0.211 18 L C 2.237 179.075 176.870 -0.054 0.000 1.071 18 L CA 3.420 58.242 54.840 -0.031 0.000 0.749 18 L CB -0.473 41.571 42.059 -0.027 0.000 0.890 18 L HN 0.233 8.467 8.230 0.006 0.000 0.431 19 E N -1.300 118.851 120.200 -0.080 0.000 2.065 19 E HA -0.450 nan 4.350 nan 0.000 0.201 19 E C 3.165 179.682 176.600 -0.138 0.000 1.016 19 E CA 3.199 59.525 56.400 -0.123 0.000 0.818 19 E CB -0.479 29.102 29.700 -0.198 0.000 0.749 19 E HN -0.054 8.266 8.360 -0.066 0.000 0.453 20 E N -0.285 119.812 120.200 -0.171 0.000 2.110 20 E HA -0.231 nan 4.350 nan 0.000 0.193 20 E C 1.946 178.510 176.600 -0.060 0.000 0.988 20 E CA 2.432 58.756 56.400 -0.127 0.000 0.804 20 E CB -0.021 29.629 29.700 -0.082 0.000 0.745 20 E HN -0.292 7.950 8.360 -0.196 0.000 0.458 21 E N -3.974 116.198 120.200 -0.046 0.000 2.418 21 E HA -0.131 nan 4.350 nan 0.000 0.197 21 E C 0.142 176.720 176.600 -0.036 0.000 1.026 21 E CA 0.197 56.577 56.400 -0.034 0.000 0.862 21 E CB 0.266 29.947 29.700 -0.033 0.000 0.799 21 E HN -0.196 8.024 8.360 -0.049 0.110 0.518 22 G N -2.254 106.519 108.800 -0.046 0.000 2.141 22 G HA2 -0.428 nan 3.960 nan 0.000 0.242 22 G HA3 -0.428 nan 3.960 nan 0.000 0.242 22 G C -0.280 174.598 174.900 -0.035 0.000 0.982 22 G CA 0.161 45.236 45.100 -0.041 0.000 0.662 22 G HN -0.409 7.632 8.290 -0.059 0.214 0.527 23 V N -1.127 118.766 119.914 -0.036 0.000 2.834 23 V HA 0.040 nan 4.120 nan 0.000 0.301 23 V C 0.787 176.863 176.094 -0.029 0.000 1.066 23 V CA 0.321 62.603 62.300 -0.030 0.000 1.052 23 V CB 1.153 32.958 31.823 -0.030 0.000 1.021 23 V HN -0.157 7.872 8.190 -0.041 0.136 0.480 24 T N 6.127 120.667 114.554 -0.023 0.000 2.794 24 T HA 0.275 nan 4.350 nan 0.000 0.296 24 T C -1.512 173.179 174.700 -0.015 0.000 0.949 24 T CA -2.410 59.679 62.100 -0.018 0.000 1.101 24 T CB -0.136 68.724 68.868 -0.013 0.000 0.905 24 T HN 0.096 8.324 8.240 -0.021 0.000 0.516 25 P HA 0.048 nan 4.420 nan 0.000 0.244 25 P C -1.881 175.421 177.300 0.004 0.000 1.723 25 P CA 0.036 63.134 63.100 -0.004 0.000 1.110 25 P CB -1.321 30.379 31.700 0.001 0.000 1.972 26 L N -0.159 121.064 121.223 0.000 0.000 2.334 26 L HA 0.231 nan 4.340 nan 0.000 0.277 26 L C 0.921 177.797 176.870 0.009 0.000 1.075 26 L CA -0.910 53.934 54.840 0.005 0.000 0.804 26 L CB 0.748 42.807 42.059 0.000 0.000 1.174 26 L HN 0.105 8.290 8.230 -0.006 0.041 0.438 27 R N 3.778 124.290 120.500 0.020 0.000 2.103 27 R HA -0.483 nan 4.340 nan 0.000 0.242 27 R C 1.830 178.140 176.300 0.017 0.000 1.142 27 R CA 4.519 60.637 56.100 0.030 0.000 0.960 27 R CB -0.429 29.897 30.300 0.042 0.000 0.858 27 R HN 0.872 9.155 8.270 0.021 0.000 0.439 28 A N -2.520 120.306 122.820 0.009 0.000 1.933 28 A HA -0.140 nan 4.320 nan 0.000 0.218 28 A C 2.322 179.901 177.584 -0.008 0.000 1.175 28 A CA 2.615 54.653 52.037 0.003 0.000 0.628 28 A CB -0.894 18.107 19.000 0.002 0.000 0.814 28 A HN 0.285 8.441 8.150 0.010 0.000 0.444 29 R N -0.979 119.514 120.500 -0.012 0.000 2.062 29 R HA -0.246 nan 4.340 nan 0.000 0.231 29 R C 2.523 178.802 176.300 -0.036 0.000 1.136 29 R CA 2.331 58.418 56.100 -0.022 0.000 0.948 29 R CB -0.438 29.850 30.300 -0.020 0.000 0.845 29 R HN -0.625 7.539 8.270 -0.007 0.103 0.430 30 I N -0.453 120.092 120.570 -0.041 0.000 2.208 30 I HA -0.488 nan 4.170 nan 0.000 0.245 30 I C 1.567 177.621 176.117 -0.106 0.000 1.097 30 I CA 3.855 65.105 61.300 -0.083 0.000 1.363 30 I CB -0.418 37.532 38.000 -0.083 0.000 1.051 30 I HN 0.105 8.300 8.210 -0.024 0.000 0.413 31 A N -0.964 121.821 122.820 -0.058 0.000 1.883 31 A HA -0.407 nan 4.320 nan 0.000 0.217 31 A C 1.722 179.282 177.584 -0.040 0.000 1.186 31 A CA 3.352 55.366 52.037 -0.040 0.000 0.624 31 A CB -1.106 17.894 19.000 0.001 0.000 0.822 31 A HN 0.232 8.364 8.150 -0.030 0.000 0.444 32 E N -1.414 118.767 120.200 -0.032 0.000 2.058 32 E HA -0.328 nan 4.350 nan 0.000 0.194 32 E C 2.739 179.317 176.600 -0.037 0.000 0.997 32 E CA 2.688 59.071 56.400 -0.028 0.000 0.801 32 E CB 0.085 29.770 29.700 -0.024 0.000 0.746 32 E HN -0.353 7.991 8.360 -0.028 0.000 0.450 33 R N -0.227 120.242 120.500 -0.051 0.000 2.073 33 R HA -0.199 nan 4.340 nan 0.000 0.234 33 R C 1.926 178.191 176.300 -0.058 0.000 1.134 33 R CA 2.090 58.157 56.100 -0.055 0.000 0.952 33 R CB -0.070 30.191 30.300 -0.066 0.000 0.850 33 R HN -0.111 8.127 8.270 -0.054 0.000 0.433 34 L N -3.405 117.764 121.223 -0.090 0.000 2.599 34 L HA -0.025 nan 4.340 nan 0.000 0.230 34 L C 0.380 177.224 176.870 -0.042 0.000 1.141 34 L CA 0.762 55.547 54.840 -0.092 0.000 0.877 34 L CB 0.170 42.107 42.059 -0.204 0.000 1.009 34 L HN -0.057 8.108 8.230 -0.110 0.000 0.447 35 E N -4.417 115.764 120.200 -0.031 0.000 4.250 35 E HA -0.296 nan 4.350 nan 0.000 0.325 35 E C -0.780 175.820 176.600 -0.000 0.000 0.640 35 E CA 1.864 58.258 56.400 -0.011 0.000 1.343 35 E CB -1.772 27.928 29.700 -0.000 0.000 1.759 35 E HN -0.280 7.856 8.360 -0.040 0.201 0.401 36 Q N -1.637 118.164 119.800 0.003 0.000 2.524 36 Q HA -0.124 nan 4.340 nan 0.000 0.246 36 Q C -0.768 175.249 176.000 0.029 0.000 1.063 36 Q CA 0.085 55.905 55.803 0.029 0.000 0.945 36 Q CB 0.704 29.482 28.738 0.065 0.000 1.292 36 Q HN -0.730 7.398 8.270 -0.014 0.134 0.518 37 S N -0.193 115.530 115.700 0.039 0.000 2.617 37 S HA 0.040 nan 4.470 nan 0.000 0.269 37 S C 1.586 176.213 174.600 0.044 0.000 1.292 37 S CA -0.558 57.662 58.200 0.033 0.000 1.010 37 S CB 1.552 64.769 63.200 0.028 0.000 0.944 37 S HN 0.139 8.475 8.310 0.044 0.000 0.536 38 G N 1.477 110.297 108.800 0.034 0.000 2.476 38 G HA2 -0.212 nan 3.960 nan 0.000 0.218 38 G HA3 -0.212 nan 3.960 nan 0.000 0.218 38 G C -0.325 174.602 174.900 0.044 0.000 1.164 38 G CA 2.411 47.533 45.100 0.038 0.000 0.768 38 G HN 0.632 8.936 8.290 0.025 0.000 0.560 39 P HA -0.150 nan 4.420 nan 0.000 0.215 39 P C 1.687 179.011 177.300 0.040 0.000 1.157 39 P CA 2.960 66.079 63.100 0.031 0.000 0.863 39 P CB -0.317 31.396 31.700 0.023 0.000 0.787 40 T N 0.978 115.562 114.554 0.051 0.000 2.720 40 T HA -0.287 nan 4.350 nan 0.000 0.268 40 T C 2.374 177.131 174.700 0.096 0.000 1.037 40 T CA 4.915 67.053 62.100 0.063 0.000 1.144 40 T CB -0.371 68.545 68.868 0.080 0.000 0.864 40 T HN -0.626 7.644 8.240 0.049 0.000 0.444 41 V N 1.521 121.523 119.914 0.147 0.000 2.407 41 V HA -0.452 nan 4.120 nan 0.000 0.248 41 V C 1.572 177.742 176.094 0.127 0.000 1.055 41 V CA 4.206 66.648 62.300 0.237 0.000 1.049 41 V CB -0.984 30.969 31.823 0.218 0.000 0.662 41 V HN -0.027 8.235 8.190 0.120 0.000 0.455 42 S N 0.046 115.789 115.700 0.071 0.000 2.368 42 S HA -0.480 nan 4.470 nan 0.000 0.225 42 S C 1.833 176.438 174.600 0.008 0.000 1.030 42 S CA 3.424 61.647 58.200 0.038 0.000 0.999 42 S CB -0.409 62.808 63.200 0.028 0.000 0.844 42 S HN -0.100 8.174 8.310 0.067 0.077 0.459 43 Q N 1.961 121.760 119.800 -0.002 0.000 2.084 43 Q HA -0.297 nan 4.340 nan 0.000 0.202 43 Q C 2.347 178.304 176.000 -0.071 0.000 0.978 43 Q CA 3.436 59.222 55.803 -0.027 0.000 0.844 43 Q CB 0.014 28.739 28.738 -0.021 0.000 0.898 43 Q HN -0.142 8.136 8.270 0.013 0.000 0.426 44 T N 2.731 117.214 114.554 -0.119 0.000 2.904 44 T HA -0.170 nan 4.350 nan 0.000 0.267 44 T C 2.164 176.716 174.700 -0.246 0.000 1.059 44 T CA 4.663 66.595 62.100 -0.280 0.000 1.137 44 T CB -0.306 68.204 68.868 -0.598 0.000 0.879 44 T HN -0.148 8.048 8.240 -0.074 0.000 0.467 45 V N 1.893 121.740 119.914 -0.112 0.000 2.379 45 V HA -0.332 nan 4.120 nan 0.000 0.245 45 V C 1.296 177.370 176.094 -0.033 0.000 1.044 45 V CA 4.068 66.348 62.300 -0.034 0.000 1.036 45 V CB -1.091 30.758 31.823 0.043 0.000 0.664 45 V HN 0.292 8.257 8.190 -0.058 0.190 0.453 46 A N -0.864 121.936 122.820 -0.032 0.000 1.883 46 A HA -0.389 nan 4.320 nan 0.000 0.217 46 A C 1.904 179.467 177.584 -0.035 0.000 1.186 46 A CA 3.555 55.577 52.037 -0.025 0.000 0.624 46 A CB -0.831 18.156 19.000 -0.021 0.000 0.822 46 A HN 0.494 8.517 8.150 -0.032 0.108 0.444 47 R N -2.076 118.390 120.500 -0.058 0.000 2.080 47 R HA -0.423 nan 4.340 nan 0.000 0.236 47 R C 2.766 179.036 176.300 -0.051 0.000 1.137 47 R CA 3.313 59.377 56.100 -0.060 0.000 0.943 47 R CB -0.144 30.103 30.300 -0.088 0.000 0.846 47 R HN -0.489 7.737 8.270 -0.072 0.000 0.431 48 M N -0.920 118.643 119.600 -0.061 0.000 2.108 48 M HA -0.422 nan 4.480 nan 0.000 0.261 48 M C 2.330 178.621 176.300 -0.014 0.000 1.066 48 M CA 3.956 59.235 55.300 -0.036 0.000 1.107 48 M CB -0.263 32.318 32.600 -0.031 0.000 1.356 48 M HN -0.355 7.882 8.290 -0.088 0.000 0.406 49 E N -0.747 119.445 120.200 -0.012 0.000 2.085 49 E HA -0.347 nan 4.350 nan 0.000 0.194 49 E C 3.190 179.787 176.600 -0.005 0.000 0.994 49 E CA 3.125 59.523 56.400 -0.003 0.000 0.801 49 E CB -0.494 29.205 29.700 -0.001 0.000 0.743 49 E HN 0.238 8.503 8.360 -0.019 0.084 0.453 50 R N -1.548 118.946 120.500 -0.011 0.000 2.189 50 R HA -0.170 nan 4.340 nan 0.000 0.218 50 R C 1.483 177.778 176.300 -0.009 0.000 1.074 50 R CA 2.382 58.476 56.100 -0.010 0.000 0.991 50 R CB -0.038 30.253 30.300 -0.014 0.000 0.883 50 R HN -0.357 7.813 8.270 -0.017 0.090 0.457 51 D N -3.228 117.166 120.400 -0.010 0.000 2.340 51 D HA 0.082 nan 4.640 nan 0.000 0.220 51 D C -0.030 176.270 176.300 0.000 0.000 1.039 51 D CA -0.925 53.071 54.000 -0.007 0.000 0.866 51 D CB -0.031 40.762 40.800 -0.011 0.000 0.913 51 D HN -0.554 7.652 8.370 -0.014 0.155 0.523 52 G N -1.449 107.352 108.800 0.002 0.000 2.273 52 G HA2 -0.342 nan 3.960 nan 0.000 0.280 52 G HA3 -0.342 nan 3.960 nan 0.000 0.280 52 G C 0.034 174.942 174.900 0.012 0.000 1.047 52 G CA 0.929 46.033 45.100 0.007 0.000 0.869 52 G HN -0.357 7.720 8.290 -0.001 0.213 0.502 53 L N -3.570 117.662 121.223 0.015 0.000 2.701 53 L HA 0.304 nan 4.340 nan 0.000 0.238 53 L C -1.212 175.677 176.870 0.032 0.000 1.106 53 L CA -0.286 54.569 54.840 0.025 0.000 0.898 53 L CB 1.031 43.106 42.059 0.027 0.000 1.188 53 L HN -0.003 8.213 8.230 0.010 0.020 0.508 54 V N -2.415 117.515 119.914 0.026 0.000 3.204 54 V HA 0.298 nan 4.120 nan 0.000 0.298 54 V C -2.330 173.778 176.094 0.023 0.000 1.328 54 V CA -1.112 61.207 62.300 0.031 0.000 1.035 54 V CB 4.182 36.031 31.823 0.044 0.000 1.095 54 V HN -0.801 7.400 8.190 0.019 0.000 0.442 55 V N 4.370 124.298 119.914 0.023 0.000 2.686 55 V HA 0.443 nan 4.120 nan 0.000 0.306 55 V C -1.222 174.884 176.094 0.019 0.000 1.065 55 V CA -1.441 60.870 62.300 0.017 0.000 0.894 55 V CB 4.210 36.041 31.823 0.014 0.000 1.004 55 V HN 0.181 8.387 8.190 0.027 0.000 0.424 56 V N 7.439 127.364 119.914 0.018 0.000 2.370 56 V HA 0.302 nan 4.120 nan 0.000 0.257 56 V C -0.330 175.772 176.094 0.013 0.000 1.064 56 V CA -0.690 61.621 62.300 0.018 0.000 0.975 56 V CB -2.190 29.644 31.823 0.018 0.000 1.067 56 V HN -0.069 8.348 8.190 0.015 -0.218 0.485 57 A N 7.993 130.820 122.820 0.012 0.000 2.297 57 A HA 0.022 nan 4.320 nan 0.000 0.279 57 A C 1.828 179.416 177.584 0.006 0.000 1.219 57 A CA 0.375 52.417 52.037 0.008 0.000 0.827 57 A CB 1.186 20.190 19.000 0.006 0.000 1.129 57 A HN 0.854 9.012 8.150 0.014 0.000 0.511 58 S N -0.283 115.419 115.700 0.005 0.000 2.351 58 S HA -0.352 nan 4.470 nan 0.000 0.220 58 S C 0.731 175.333 174.600 0.003 0.000 1.035 58 S CA 3.146 61.348 58.200 0.003 0.000 1.031 58 S CB -0.579 62.622 63.200 0.002 0.000 0.928 58 S HN 0.555 8.868 8.310 0.004 0.000 0.433 59 D N -0.979 119.422 120.400 0.002 0.000 2.371 59 D HA -0.069 nan 4.640 nan 0.000 0.234 59 D C -0.301 176.001 176.300 0.004 0.000 1.049 59 D CA -0.130 53.871 54.000 0.002 0.000 0.907 59 D CB -0.895 39.905 40.800 -0.000 0.000 0.891 59 D HN 0.138 8.509 8.370 0.002 0.000 0.531 60 R N -3.162 117.341 120.500 0.006 0.000 3.908 60 R HA -0.346 nan 4.340 nan 0.000 0.381 60 R C -1.272 175.035 176.300 0.011 0.000 1.135 60 R CA 0.758 56.863 56.100 0.009 0.000 0.990 60 R CB -3.114 27.191 30.300 0.008 0.000 1.557 60 R HN -0.142 7.895 8.270 0.006 0.237 0.535 61 S N -2.874 112.831 115.700 0.008 0.000 2.652 61 S HA 0.590 nan 4.470 nan 0.000 0.270 61 S C -0.801 173.808 174.600 0.015 0.000 1.243 61 S CA -1.980 56.226 58.200 0.009 0.000 0.999 61 S CB 2.440 65.642 63.200 0.003 0.000 0.973 61 S HN -0.647 7.863 8.310 0.006 -0.196 0.544 62 L N 0.085 121.320 121.223 0.020 0.000 2.257 62 L HA 0.215 nan 4.340 nan 0.000 0.290 62 L C -0.687 176.197 176.870 0.024 0.000 1.044 62 L CA -0.449 54.409 54.840 0.029 0.000 0.810 62 L CB -0.120 41.968 42.059 0.047 0.000 1.193 62 L HN 0.375 8.508 8.230 0.017 0.108 0.425 63 Q N 4.292 124.105 119.800 0.022 0.000 2.368 63 Q HA 0.176 nan 4.340 nan 0.000 0.256 63 Q C -1.021 174.995 176.000 0.026 0.000 0.980 63 Q CA -1.500 54.314 55.803 0.018 0.000 0.887 63 Q CB 1.738 30.484 28.738 0.012 0.000 1.221 63 Q HN 0.882 9.063 8.270 0.022 0.102 0.458 64 M N 5.435 125.054 119.600 0.032 0.000 2.219 64 M HA -0.027 nan 4.480 nan 0.000 0.353 64 M C 0.149 176.470 176.300 0.034 0.000 1.304 64 M CA 0.110 55.435 55.300 0.042 0.000 1.115 64 M CB 0.094 32.730 32.600 0.060 0.000 1.664 64 M HN 0.438 8.744 8.290 0.027 0.000 0.459 65 T N 1.103 115.676 114.554 0.032 0.000 2.766 65 T HA 0.202 nan 4.350 nan 0.000 0.295 65 T C -0.196 174.523 174.700 0.031 0.000 1.024 65 T CA -1.512 60.604 62.100 0.026 0.000 1.018 65 T CB -0.971 67.910 68.868 0.022 0.000 1.002 65 T HN -0.073 8.074 8.240 0.034 0.114 0.532 66 P HA -0.248 nan 4.420 nan 0.000 0.215 66 P C 1.400 178.720 177.300 0.033 0.000 1.157 66 P CA 3.191 66.309 63.100 0.029 0.000 0.874 66 P CB -0.124 31.589 31.700 0.022 0.000 0.790 67 T N -1.839 112.732 114.554 0.028 0.000 2.746 67 T HA -0.243 nan 4.350 nan 0.000 0.267 67 T C 2.356 177.078 174.700 0.036 0.000 1.039 67 T CA 5.188 67.305 62.100 0.028 0.000 1.142 67 T CB -0.829 68.052 68.868 0.021 0.000 0.866 67 T HN 0.382 8.636 8.240 0.024 0.000 0.444 68 G N 1.410 110.234 108.800 0.041 0.000 2.433 68 G HA2 -0.341 nan 3.960 nan 0.000 0.216 68 G HA3 -0.341 nan 3.960 nan 0.000 0.216 68 G C 0.495 175.437 174.900 0.069 0.000 1.186 68 G CA 1.684 46.816 45.100 0.053 0.000 0.779 68 G HN -0.454 7.769 8.290 0.036 0.089 0.543 69 R N 1.210 121.756 120.500 0.075 0.000 2.105 69 R HA -0.364 nan 4.340 nan 0.000 0.239 69 R C 2.275 178.634 176.300 0.098 0.000 1.135 69 R CA 3.684 59.848 56.100 0.107 0.000 0.967 69 R CB 0.024 30.378 30.300 0.090 0.000 0.861 69 R HN 0.286 8.593 8.270 0.062 0.000 0.442 70 T N 2.217 116.810 114.554 0.065 0.000 2.746 70 T HA -0.238 nan 4.350 nan 0.000 0.267 70 T C 2.233 176.954 174.700 0.035 0.000 1.039 70 T CA 4.704 66.833 62.100 0.048 0.000 1.142 70 T CB -0.610 68.279 68.868 0.036 0.000 0.866 70 T HN 0.143 8.405 8.240 0.057 0.012 0.444 71 L N 1.032 122.277 121.223 0.037 0.000 2.072 71 L HA -0.200 nan 4.340 nan 0.000 0.205 71 L C 0.784 177.663 176.870 0.015 0.000 1.079 71 L CA 2.464 57.321 54.840 0.028 0.000 0.752 71 L CB -0.678 41.404 42.059 0.038 0.000 0.906 71 L HN -0.430 7.740 8.230 0.045 0.086 0.436 72 A N -1.368 121.474 122.820 0.037 0.000 1.892 72 A HA -0.445 nan 4.320 nan 0.000 0.218 72 A C 2.053 179.547 177.584 -0.149 0.000 1.188 72 A CA 3.626 55.672 52.037 0.015 0.000 0.631 72 A CB -1.030 18.063 19.000 0.155 0.000 0.822 72 A HN 0.593 8.674 8.150 0.064 0.107 0.447 73 T N 0.434 114.929 114.554 -0.098 0.000 2.746 73 T HA -0.355 nan 4.350 nan 0.000 0.267 73 T C 1.942 176.546 174.700 -0.160 0.000 1.039 73 T CA 4.820 66.803 62.100 -0.196 0.000 1.142 73 T CB -0.529 68.344 68.868 0.008 0.000 0.866 73 T HN -0.001 8.254 8.240 0.024 0.000 0.444 74 A N 0.891 123.667 122.820 -0.074 0.000 1.902 74 A HA -0.220 nan 4.320 nan 0.000 0.217 74 A C 1.699 179.247 177.584 -0.059 0.000 1.181 74 A CA 3.230 55.240 52.037 -0.046 0.000 0.623 74 A CB -0.868 18.123 19.000 -0.015 0.000 0.818 74 A HN -0.475 7.577 8.150 -0.043 0.073 0.443 75 V N -0.183 119.687 119.914 -0.074 0.000 2.343 75 V HA -0.460 nan 4.120 nan 0.000 0.247 75 V C 2.310 178.346 176.094 -0.097 0.000 1.051 75 V CA 4.846 67.100 62.300 -0.077 0.000 1.036 75 V CB -0.910 30.871 31.823 -0.070 0.000 0.654 75 V HN 0.147 8.295 8.190 -0.071 0.000 0.451 76 M N -1.725 117.752 119.600 -0.205 0.000 2.175 76 M HA -0.357 nan 4.480 nan 0.000 0.264 76 M C 2.037 178.286 176.300 -0.085 0.000 1.063 76 M CA 3.299 58.459 55.300 -0.234 0.000 1.119 76 M CB -0.942 31.302 32.600 -0.593 0.000 1.377 76 M HN -0.157 7.970 8.290 -0.272 0.000 0.415 77 R N 0.174 120.619 120.500 -0.092 0.000 2.070 77 R HA -0.413 nan 4.340 nan 0.000 0.232 77 R C 1.931 178.235 176.300 0.007 0.000 1.138 77 R CA 4.242 60.323 56.100 -0.031 0.000 0.936 77 R CB -0.112 30.169 30.300 -0.032 0.000 0.839 77 R HN 0.172 8.265 8.270 -0.136 0.095 0.429 78 K N -2.261 118.144 120.400 0.008 0.000 2.032 78 K HA -0.410 nan 4.320 nan 0.000 0.209 78 K C 2.439 179.064 176.600 0.041 0.000 1.048 78 K CA 3.606 59.908 56.287 0.026 0.000 0.927 78 K CB -0.330 32.181 32.500 0.019 0.000 0.712 78 K HN -0.042 8.201 8.250 -0.012 0.000 0.441 79 H N 0.333 119.373 119.070 -0.050 0.000 2.267 79 H HA -0.338 nan 4.556 nan 0.000 0.297 79 H C 2.377 177.691 175.328 -0.023 0.000 1.080 79 H CA 3.925 59.942 56.048 -0.051 0.000 1.278 79 H CB 0.254 29.965 29.762 -0.085 0.000 1.365 79 H HN -0.038 8.301 8.280 0.104 0.004 0.489 80 R N -1.973 118.613 120.500 0.142 0.000 2.148 80 R HA -0.313 nan 4.340 nan 0.000 0.227 80 R C 2.771 179.072 176.300 0.003 0.000 1.103 80 R CA 2.985 59.142 56.100 0.094 0.000 0.983 80 R CB -0.170 30.200 30.300 0.116 0.000 0.874 80 R HN 0.117 8.489 8.270 0.171 0.000 0.451 81 L N -0.492 120.731 121.223 -0.000 0.000 2.109 81 L HA -0.196 nan 4.340 nan 0.000 0.207 81 L C 1.288 178.141 176.870 -0.029 0.000 1.086 81 L CA 2.029 56.865 54.840 -0.007 0.000 0.760 81 L CB -0.799 41.267 42.059 0.012 0.000 0.910 81 L HN 0.204 8.417 8.230 0.017 0.027 0.437 82 A N -0.870 121.920 122.820 -0.051 0.000 1.930 82 A HA -0.329 nan 4.320 nan 0.000 0.217 82 A C 2.164 179.612 177.584 -0.226 0.000 1.175 82 A CA 3.408 55.386 52.037 -0.098 0.000 0.627 82 A CB -0.879 18.058 19.000 -0.105 0.000 0.815 82 A HN 0.335 8.360 8.150 -0.044 0.098 0.443 83 E N -1.953 118.118 120.200 -0.215 0.000 2.150 83 E HA -0.351 nan 4.350 nan 0.000 0.193 83 E C 2.765 179.253 176.600 -0.188 0.000 0.985 83 E CA 3.225 59.501 56.400 -0.207 0.000 0.814 83 E CB -0.271 29.359 29.700 -0.117 0.000 0.752 83 E HN -0.315 7.845 8.360 -0.188 0.088 0.466 84 R N -1.491 118.929 120.500 -0.132 0.000 2.090 84 R HA -0.202 nan 4.340 nan 0.000 0.228 84 R C 2.599 178.841 176.300 -0.097 0.000 1.110 84 R CA 2.558 58.593 56.100 -0.108 0.000 0.973 84 R CB -0.192 30.068 30.300 -0.067 0.000 0.869 84 R HN -0.589 7.513 8.270 -0.106 0.104 0.440 85 L N 0.915 122.086 121.223 -0.086 0.000 1.994 85 L HA -0.241 nan 4.340 nan 0.000 0.208 85 L C 1.482 178.287 176.870 -0.108 0.000 1.071 85 L CA 3.273 58.078 54.840 -0.060 0.000 0.745 85 L CB -0.320 41.737 42.059 -0.002 0.000 0.892 85 L HN -0.247 7.933 8.230 -0.084 0.000 0.431 86 L N -3.794 117.307 121.223 -0.202 0.000 2.079 86 L HA -0.497 nan 4.340 nan 0.000 0.210 86 L C 1.722 178.492 176.870 -0.166 0.000 1.081 86 L CA 3.625 58.319 54.840 -0.243 0.000 0.752 86 L CB -0.658 41.179 42.059 -0.371 0.000 0.896 86 L HN 0.389 8.478 8.230 -0.235 0.000 0.433 87 T N -5.910 108.549 114.554 -0.158 0.000 3.004 87 T HA -0.027 nan 4.350 nan 0.000 0.243 87 T C 1.385 176.025 174.700 -0.100 0.000 1.020 87 T CA 2.502 64.521 62.100 -0.136 0.000 1.145 87 T CB -0.375 68.384 68.868 -0.182 0.000 0.876 87 T HN 0.019 8.155 8.240 -0.173 0.000 0.449 88 D N 1.147 121.490 120.400 -0.094 0.000 2.097 88 D HA -0.063 nan 4.640 nan 0.000 0.197 88 D C 1.251 177.522 176.300 -0.047 0.000 0.984 88 D CA 2.307 56.267 54.000 -0.066 0.000 0.826 88 D CB 0.133 40.898 40.800 -0.060 0.000 0.973 88 D HN -0.195 8.110 8.370 -0.108 0.000 0.460 89 I N -2.361 118.183 120.570 -0.044 0.000 2.834 89 I HA -0.155 nan 4.170 nan 0.000 0.239 89 I C 1.880 177.983 176.117 -0.022 0.000 1.073 89 I CA 1.779 63.065 61.300 -0.025 0.000 1.459 89 I CB 0.777 38.772 38.000 -0.009 0.000 1.288 89 I HN -0.633 7.543 8.210 -0.055 0.000 0.455 90 I N -1.139 119.414 120.570 -0.028 0.000 2.264 90 I HA -0.342 nan 4.170 nan 0.000 0.248 90 I C 0.860 176.959 176.117 -0.030 0.000 1.111 90 I CA 2.270 63.558 61.300 -0.021 0.000 1.382 90 I CB 0.229 38.211 38.000 -0.030 0.000 1.060 90 I HN -0.030 8.156 8.210 -0.039 0.000 0.418 91 G N -1.699 107.072 108.800 -0.049 0.000 2.137 91 G HA2 -0.363 nan 3.960 nan 0.000 0.237 91 G HA3 -0.363 nan 3.960 nan 0.000 0.237 91 G C -0.191 174.683 174.900 -0.044 0.000 1.002 91 G CA -0.181 44.893 45.100 -0.044 0.000 0.702 91 G HN -0.460 7.791 8.290 -0.064 0.000 0.515 92 L N 0.360 121.545 121.223 -0.062 0.000 2.485 92 L HA -0.040 nan 4.340 nan 0.000 0.275 92 L C -0.351 176.493 176.870 -0.044 0.000 1.207 92 L CA 0.679 55.484 54.840 -0.057 0.000 0.855 92 L CB 0.799 42.799 42.059 -0.098 0.000 1.114 92 L HN -0.362 7.818 8.230 -0.082 0.000 0.485 93 D N 4.853 125.240 120.400 -0.022 0.000 2.531 93 D HA -0.105 nan 4.640 nan 0.000 0.239 93 D C 1.321 177.626 176.300 0.009 0.000 1.144 93 D CA 0.806 54.803 54.000 -0.005 0.000 0.869 93 D CB 0.949 41.752 40.800 0.005 0.000 1.160 93 D HN 0.073 8.432 8.370 -0.018 0.000 0.484 94 I N 5.457 126.038 120.570 0.018 0.000 2.502 94 I HA -0.316 nan 4.170 nan 0.000 0.258 94 I C 0.119 176.323 176.117 0.145 0.000 1.172 94 I CA 1.793 63.132 61.300 0.065 0.000 1.430 94 I CB 0.306 38.336 38.000 0.048 0.000 1.086 94 I HN 0.503 8.716 8.210 0.006 0.000 0.440 95 N N -2.559 116.193 118.700 0.087 0.000 2.457 95 N HA -0.162 nan 4.740 nan 0.000 0.180 95 N C 1.058 176.611 175.510 0.072 0.000 1.050 95 N CA 2.039 55.135 53.050 0.077 0.000 0.906 95 N CB 0.096 38.608 38.487 0.043 0.000 0.968 95 N HN -0.648 8.057 8.380 0.056 -0.292 0.445 96 K N -2.273 118.164 120.400 0.061 0.000 2.358 96 K HA 0.252 nan 4.320 nan 0.000 0.200 96 K C 0.505 177.121 176.600 0.026 0.000 1.030 96 K CA -0.147 56.163 56.287 0.038 0.000 1.097 96 K CB 0.822 33.329 32.500 0.011 0.000 0.862 96 K HN -0.020 8.096 8.250 0.052 0.166 0.534 97 V N 0.186 120.150 119.914 0.082 0.000 2.358 97 V HA -0.399 nan 4.120 nan 0.000 0.246 97 V C 1.529 177.671 176.094 0.080 0.000 1.047 97 V CA 4.743 67.074 62.300 0.052 0.000 1.035 97 V CB -0.635 31.247 31.823 0.098 0.000 0.658 97 V HN -0.657 7.451 8.190 0.136 0.164 0.452 98 H N -0.360 118.779 119.070 0.115 0.000 2.326 98 H HA -0.347 nan 4.556 nan 0.000 0.301 98 H C 1.391 176.730 175.328 0.019 0.000 1.081 98 H CA 4.572 60.651 56.048 0.051 0.000 1.334 98 H CB -0.037 29.654 29.762 -0.119 0.000 1.385 98 H HN 0.203 8.672 8.280 0.315 0.000 0.504 99 D N -1.831 118.570 120.400 0.003 0.000 2.092 99 D HA -0.398 nan 4.640 nan 0.000 0.193 99 D C 2.250 178.505 176.300 -0.074 0.000 0.994 99 D CA 3.305 57.290 54.000 -0.025 0.000 0.828 99 D CB -0.527 40.295 40.800 0.036 0.000 0.963 99 D HN -0.012 8.418 8.370 0.100 0.000 0.450 100 E N -0.294 119.835 120.200 -0.118 0.000 2.049 100 E HA -0.342 nan 4.350 nan 0.000 0.198 100 E C 2.064 178.466 176.600 -0.331 0.000 1.007 100 E CA 2.799 59.068 56.400 -0.218 0.000 0.809 100 E CB -0.188 29.274 29.700 -0.396 0.000 0.749 100 E HN -0.688 7.616 8.360 -0.094 0.000 0.450 101 A N -1.769 120.792 122.820 -0.431 0.000 1.978 101 A HA -0.240 nan 4.320 nan 0.000 0.220 101 A C 2.322 179.706 177.584 -0.333 0.000 1.170 101 A CA 3.061 54.763 52.037 -0.558 0.000 0.636 101 A CB -0.827 17.622 19.000 -0.917 0.000 0.810 101 A HN 0.020 7.943 8.150 -0.378 0.000 0.448 102 C N -4.111 115.106 119.300 -0.138 0.000 2.432 102 C HA -0.239 nan 4.460 nan 0.000 0.282 102 C C 1.086 176.142 174.990 0.111 0.000 1.388 102 C CA 2.856 61.904 59.018 0.050 0.000 1.777 102 C CB -1.855 25.877 27.740 -0.013 0.000 1.882 102 C HN -0.284 7.689 8.230 -0.213 0.129 0.520 103 R N -2.120 118.482 120.500 0.169 0.000 2.087 103 R HA -0.077 nan 4.340 nan 0.000 0.216 103 R C 2.742 179.237 176.300 0.325 0.000 1.114 103 R CA 2.484 58.761 56.100 0.296 0.000 1.002 103 R CB 0.171 30.667 30.300 0.327 0.000 0.903 103 R HN -0.595 7.591 8.270 0.116 0.153 0.445 104 W N -0.547 120.732 121.300 -0.035 0.000 2.374 104 W HA -0.293 nan 4.660 nan 0.000 0.288 104 W C 1.484 177.962 176.519 -0.069 0.000 1.218 104 W CA 2.163 59.479 57.345 -0.048 0.000 1.245 104 W CB -0.703 28.710 29.460 -0.078 0.000 1.126 104 W HN 0.063 8.597 8.180 0.591 0.000 0.545 105 E N -2.128 118.124 120.200 0.088 0.000 2.209 105 E HA -0.364 nan 4.350 nan 0.000 0.196 105 E C 1.350 177.881 176.600 -0.114 0.000 0.993 105 E CA 2.496 58.869 56.400 -0.045 0.000 0.819 105 E CB -0.761 28.882 29.700 -0.094 0.000 0.745 105 E HN -0.537 7.851 8.360 0.083 0.022 0.477 106 H N -2.544 116.579 119.070 0.088 0.000 2.535 106 H HA 0.017 nan 4.556 nan 0.000 0.273 106 H C 0.911 176.248 175.328 0.015 0.000 0.983 106 H CA 1.842 57.918 56.048 0.048 0.000 1.238 106 H CB 1.146 30.935 29.762 0.045 0.000 1.412 106 H HN -0.438 7.784 8.280 -0.036 0.036 0.562 107 V N -7.596 112.370 119.914 0.087 0.000 3.604 107 V HA 0.318 nan 4.120 nan 0.000 0.277 107 V C -0.167 175.910 176.094 -0.029 0.000 1.399 107 V CA -0.370 61.932 62.300 0.002 0.000 1.034 107 V CB 1.018 32.796 31.823 -0.076 0.000 0.824 107 V HN -0.401 7.672 8.190 0.082 0.165 0.439 108 M N 4.406 124.005 119.600 -0.002 0.000 2.227 108 M HA 0.065 nan 4.480 nan 0.000 0.349 108 M C -0.757 175.547 176.300 0.006 0.000 1.443 108 M CA 0.731 56.033 55.300 0.003 0.000 1.110 108 M CB 0.986 33.620 32.600 0.057 0.000 1.773 108 M HN -0.399 7.908 8.290 0.029 0.000 0.463 109 S N 6.248 121.945 115.700 -0.005 0.000 2.603 109 S HA -0.002 nan 4.470 nan 0.000 0.268 109 S C 0.604 175.207 174.600 0.005 0.000 1.317 109 S CA 0.190 58.389 58.200 -0.001 0.000 1.012 109 S CB 1.702 64.897 63.200 -0.009 0.000 0.926 109 S HN 0.378 8.678 8.310 -0.016 0.000 0.539 110 D N 3.784 124.186 120.400 0.004 0.000 2.182 110 D HA -0.268 nan 4.640 nan 0.000 0.201 110 D C 2.116 178.419 176.300 0.005 0.000 0.986 110 D CA 3.647 57.650 54.000 0.006 0.000 0.847 110 D CB -0.487 40.316 40.800 0.004 0.000 0.942 110 D HN 0.632 9.004 8.370 0.003 0.000 0.467 111 E N -0.772 119.430 120.200 0.002 0.000 2.110 111 E HA -0.224 nan 4.350 nan 0.000 0.193 111 E C 2.581 179.183 176.600 0.004 0.000 0.988 111 E CA 2.912 59.312 56.400 0.002 0.000 0.804 111 E CB -0.449 29.249 29.700 -0.002 0.000 0.745 111 E HN 0.316 8.657 8.360 0.000 0.019 0.458 112 V N -0.084 119.833 119.914 0.005 0.000 2.427 112 V HA -0.366 nan 4.120 nan 0.000 0.248 112 V C 1.817 177.922 176.094 0.019 0.000 1.051 112 V CA 4.051 66.358 62.300 0.012 0.000 1.048 112 V CB -0.902 30.929 31.823 0.012 0.000 0.666 112 V HN -0.240 7.848 8.190 0.003 0.104 0.456 113 E N -0.614 119.596 120.200 0.017 0.000 2.051 113 E HA -0.426 nan 4.350 nan 0.000 0.192 113 E C 2.519 179.127 176.600 0.013 0.000 0.991 113 E CA 3.828 60.239 56.400 0.017 0.000 0.799 113 E CB -0.465 29.244 29.700 0.014 0.000 0.748 113 E HN -0.202 8.073 8.360 0.014 0.094 0.449 114 R N -2.021 118.484 120.500 0.010 0.000 2.120 114 R HA -0.288 nan 4.340 nan 0.000 0.234 114 R C 3.020 179.324 176.300 0.008 0.000 1.123 114 R CA 3.134 59.238 56.100 0.008 0.000 0.975 114 R CB -0.235 30.069 30.300 0.006 0.000 0.866 114 R HN -0.163 8.112 8.270 0.009 0.000 0.446 115 R N -0.532 119.974 120.500 0.009 0.000 2.090 115 R HA -0.161 nan 4.340 nan 0.000 0.228 115 R C 2.289 178.596 176.300 0.011 0.000 1.110 115 R CA 1.781 57.886 56.100 0.010 0.000 0.973 115 R CB -0.669 29.637 30.300 0.010 0.000 0.869 115 R HN -0.625 7.551 8.270 0.010 0.100 0.440 116 L N -0.132 121.100 121.223 0.015 0.000 2.056 116 L HA -0.293 nan 4.340 nan 0.000 0.207 116 L C 1.935 178.810 176.870 0.008 0.000 1.078 116 L CA 3.503 58.352 54.840 0.015 0.000 0.749 116 L CB -0.252 41.820 42.059 0.022 0.000 0.901 116 L HN 0.240 8.401 8.230 0.017 0.079 0.433 117 V N -1.545 118.373 119.914 0.007 0.000 2.392 117 V HA -0.459 nan 4.120 nan 0.000 0.249 117 V C 1.232 177.328 176.094 0.003 0.000 1.059 117 V CA 3.581 65.884 62.300 0.005 0.000 1.051 117 V CB -0.982 30.845 31.823 0.006 0.000 0.658 117 V HN 0.171 8.366 8.190 0.010 0.000 0.455 118 K N -2.574 117.828 120.400 0.004 0.000 2.062 118 K HA -0.160 nan 4.320 nan 0.000 0.205 118 K C 2.133 178.734 176.600 0.002 0.000 1.051 118 K CA 2.011 58.300 56.287 0.003 0.000 0.941 118 K CB 0.289 32.791 32.500 0.004 0.000 0.719 118 K HN -0.573 7.583 8.250 0.006 0.098 0.440 119 V N -6.346 113.570 119.914 0.003 0.000 2.719 119 V HA 0.009 nan 4.120 nan 0.000 0.252 119 V C 0.635 176.728 176.094 -0.001 0.000 1.065 119 V CA 1.112 63.413 62.300 0.002 0.000 1.086 119 V CB 0.093 31.919 31.823 0.006 0.000 0.700 119 V HN -0.287 7.835 8.190 0.005 0.072 0.467 120 L N -0.578 120.643 121.223 -0.003 0.000 2.371 120 L HA 0.049 nan 4.340 nan 0.000 0.272 120 L C 0.720 177.584 176.870 -0.010 0.000 1.124 120 L CA -0.099 54.735 54.840 -0.009 0.000 0.816 120 L CB 0.346 42.398 42.059 -0.013 0.000 1.129 120 L HN -0.051 8.083 8.230 -0.001 0.095 0.448 121 K N 1.802 122.194 120.400 -0.014 0.000 2.026 121 K HA -0.151 nan 4.320 nan 0.000 0.208 121 K C 0.081 176.674 176.600 -0.012 0.000 1.048 121 K CA 1.531 57.810 56.287 -0.013 0.000 0.929 121 K CB -0.139 32.351 32.500 -0.016 0.000 0.713 121 K HN 0.200 8.439 8.250 -0.017 0.000 0.439 122 D N -1.962 118.429 120.400 -0.016 0.000 2.736 122 D HA 0.127 nan 4.640 nan 0.000 0.243 122 D C -0.461 175.830 176.300 -0.015 0.000 1.304 122 D CA -0.399 53.593 54.000 -0.014 0.000 0.934 122 D CB 1.545 42.336 40.800 -0.015 0.000 1.382 122 D HN -0.023 8.334 8.370 -0.021 0.000 0.571 123 V N -0.439 119.470 119.914 -0.008 0.000 3.099 123 V HA 0.480 nan 4.120 nan 0.000 0.356 123 V C 0.274 176.370 176.094 0.003 0.000 1.364 123 V CA -1.540 60.758 62.300 -0.005 0.000 1.229 123 V CB -1.217 30.606 31.823 -0.001 0.000 1.227 123 V HN 0.274 8.461 8.190 -0.005 0.000 0.493 124 S N 1.997 117.699 115.700 0.003 0.000 2.377 124 S HA -0.078 nan 4.470 nan 0.000 0.223 124 S C 0.171 174.782 174.600 0.017 0.000 1.030 124 S CA 3.099 61.305 58.200 0.011 0.000 0.970 124 S CB 0.958 64.163 63.200 0.008 0.000 0.830 124 S HN -0.102 8.399 8.310 -0.002 -0.192 0.473 125 R N -1.424 119.082 120.500 0.010 0.000 2.888 125 R HA 0.557 nan 4.340 nan 0.000 0.264 125 R C -1.500 174.802 176.300 0.004 0.000 1.045 125 R CA -1.792 54.319 56.100 0.018 0.000 0.962 125 R CB 4.613 34.920 30.300 0.013 0.000 1.210 125 R HN -0.526 7.744 8.270 -0.001 0.000 0.479 126 S N 0.528 116.241 115.700 0.022 0.000 2.646 126 S HA 0.619 nan 4.470 nan 0.000 0.276 126 S C -0.079 174.462 174.600 -0.098 0.000 1.222 126 S CA -2.962 55.233 58.200 -0.008 0.000 1.014 126 S CB 0.278 63.542 63.200 0.108 0.000 0.991 126 S HN 0.556 8.898 8.310 0.053 0.000 0.533 127 P HA -0.091 nan 4.420 nan 0.000 0.223 127 P C -0.810 176.260 177.300 -0.384 0.000 1.144 127 P CA 2.152 65.005 63.100 -0.410 0.000 0.783 127 P CB 0.025 31.331 31.700 -0.657 0.000 0.771 128 F N -3.231 116.731 119.950 0.020 0.000 2.732 128 F HA 0.102 nan 4.527 nan 0.000 0.303 128 F C 1.059 176.869 175.800 0.016 0.000 1.110 128 F CA -0.722 57.289 58.000 0.018 0.000 1.355 128 F CB -0.161 38.859 39.000 0.033 0.000 1.081 128 F HN -0.721 7.408 8.300 -0.179 0.063 0.565 129 G N -1.046 107.830 108.800 0.128 0.000 2.308 129 G HA2 -0.411 nan 3.960 nan 0.000 0.221 129 G HA3 -0.411 nan 3.960 nan 0.000 0.221 129 G C -0.482 174.468 174.900 0.084 0.000 1.032 129 G CA -0.051 45.103 45.100 0.090 0.000 0.623 129 G HN 0.116 8.286 8.290 0.063 0.158 0.506 130 N N 2.917 121.685 118.700 0.115 0.000 2.530 130 N HA 0.306 nan 4.740 nan 0.000 0.273 130 N C -2.408 173.158 175.510 0.093 0.000 1.173 130 N CA -1.862 51.251 53.050 0.105 0.000 0.967 130 N CB 0.541 39.107 38.487 0.132 0.000 1.109 130 N HN -0.372 8.041 8.380 0.158 0.062 0.453 131 P HA 0.059 nan 4.420 nan 0.000 0.275 131 P C -1.151 176.197 177.300 0.079 0.000 1.227 131 P CA -0.103 63.039 63.100 0.070 0.000 0.781 131 P CB 0.655 32.393 31.700 0.064 0.000 0.906 132 I N 2.602 123.205 120.570 0.056 0.000 2.421 132 I HA 0.053 nan 4.170 nan 0.000 0.291 132 I C -0.593 175.550 176.117 0.042 0.000 1.089 132 I CA -1.436 59.891 61.300 0.045 0.000 1.354 132 I CB -0.441 37.576 38.000 0.029 0.000 1.413 132 I HN 0.164 8.278 8.210 0.044 0.122 0.513 133 P HA 0.094 nan 4.420 nan 0.000 0.279 133 P C -0.104 177.206 177.300 0.016 0.000 1.276 133 P CA -0.552 62.577 63.100 0.048 0.000 0.801 133 P CB 0.694 32.437 31.700 0.071 0.000 1.127 134 G N -1.731 107.087 108.800 0.030 0.000 2.186 134 G HA2 -0.318 nan 3.960 nan 0.000 0.266 134 G HA3 -0.318 nan 3.960 nan 0.000 0.266 134 G C 1.363 176.272 174.900 0.015 0.000 0.982 134 G CA 1.030 46.142 45.100 0.018 0.000 0.670 134 G HN 0.416 8.738 8.290 0.053 0.000 0.533 135 L N -0.475 120.759 121.223 0.018 0.000 2.042 135 L HA -0.405 nan 4.340 nan 0.000 0.210 135 L C 0.822 177.701 176.870 0.015 0.000 1.076 135 L CA 2.871 57.720 54.840 0.015 0.000 0.749 135 L CB -0.608 41.461 42.059 0.016 0.000 0.893 135 L HN -0.346 7.842 8.230 0.023 0.055 0.432 136 D N -2.452 117.959 120.400 0.018 0.000 2.097 136 D HA -0.304 nan 4.640 nan 0.000 0.195 136 D C 1.525 177.835 176.300 0.016 0.000 0.989 136 D CA 3.296 57.306 54.000 0.017 0.000 0.827 136 D CB -0.850 39.962 40.800 0.020 0.000 0.966 136 D HN 0.205 8.588 8.370 0.021 0.000 0.456 137 E N -3.406 116.805 120.200 0.018 0.000 2.418 137 E HA -0.181 nan 4.350 nan 0.000 0.197 137 E C 0.578 177.186 176.600 0.012 0.000 1.026 137 E CA 1.082 57.492 56.400 0.016 0.000 0.862 137 E CB -0.823 28.888 29.700 0.019 0.000 0.799 137 E HN 0.415 8.787 8.360 0.020 0.000 0.518 138 L N -0.951 120.279 121.223 0.011 0.000 2.162 138 L HA -0.077 nan 4.340 nan 0.000 0.205 138 L C 0.113 176.988 176.870 0.008 0.000 1.086 138 L CA 1.468 56.313 54.840 0.009 0.000 0.778 138 L CB 1.253 43.317 42.059 0.008 0.000 0.928 138 L HN -0.577 7.477 8.230 0.012 0.183 0.446 139 G N -3.558 105.248 108.800 0.009 0.000 3.876 139 G HA2 -0.227 nan 3.960 nan 0.000 0.203 139 G HA3 -0.227 nan 3.960 nan 0.000 0.203 139 G C -1.129 173.775 174.900 0.007 0.000 1.162 139 G CA 0.021 45.126 45.100 0.008 0.000 0.903 139 G HN -0.454 7.842 8.290 0.010 0.000 0.390 149 G N -0.815 107.992 108.800 0.012 0.000 2.750 149 G HA2 -0.260 nan 3.960 nan 0.000 0.228 149 G HA3 -0.260 nan 3.960 nan 0.000 0.228 149 G C -0.825 174.080 174.900 0.007 0.000 1.367 149 G CA -0.409 44.696 45.100 0.008 0.000 0.871 149 G HN 0.134 8.430 8.290 0.011 0.000 0.560 150 T N 3.195 117.750 114.554 0.003 0.000 2.823 150 T HA 0.203 nan 4.350 nan 0.000 0.279 150 T C -0.202 174.496 174.700 -0.003 0.000 0.998 150 T CA -0.357 61.742 62.100 -0.001 0.000 0.994 150 T CB 1.749 70.614 68.868 -0.006 0.000 0.960 150 T HN -0.191 7.943 8.240 0.002 0.108 0.448 151 R N 5.262 125.757 120.500 -0.008 0.000 2.502 151 R HA -0.095 nan 4.340 nan 0.000 0.292 151 R C 1.518 177.800 176.300 -0.030 0.000 0.998 151 R CA 1.166 57.258 56.100 -0.013 0.000 1.056 151 R CB -0.077 30.205 30.300 -0.030 0.000 0.939 151 R HN 0.481 8.746 8.270 -0.009 0.000 0.411 152 V N 7.865 127.770 119.914 -0.016 0.000 2.277 152 V HA -0.517 nan 4.120 nan 0.000 0.253 152 V C 1.539 177.607 176.094 -0.044 0.000 1.067 152 V CA 4.843 67.132 62.300 -0.018 0.000 1.047 152 V CB -0.586 31.239 31.823 0.004 0.000 0.649 152 V HN 0.862 9.053 8.190 0.002 0.000 0.447 153 I N -1.949 118.567 120.570 -0.091 0.000 2.248 153 I HA -0.557 nan 4.170 nan 0.000 0.248 153 I C 0.606 176.659 176.117 -0.107 0.000 1.107 153 I CA 3.413 64.629 61.300 -0.140 0.000 1.373 153 I CB -0.172 37.622 38.000 -0.344 0.000 1.055 153 I HN -0.207 7.940 8.210 -0.097 0.005 0.418 154 D N -0.048 120.296 120.400 -0.093 0.000 2.183 154 D HA -0.107 nan 4.640 nan 0.000 0.205 154 D C 1.242 177.520 176.300 -0.038 0.000 0.962 154 D CA 2.215 56.178 54.000 -0.062 0.000 0.849 154 D CB 0.119 40.888 40.800 -0.053 0.000 0.978 154 D HN -0.164 8.021 8.370 -0.097 0.126 0.488 155 A N -1.166 121.635 122.820 -0.032 0.000 2.119 155 A HA -0.099 nan 4.320 nan 0.000 0.217 155 A C 0.142 177.716 177.584 -0.016 0.000 1.153 155 A CA 0.780 52.806 52.037 -0.019 0.000 0.692 155 A CB 0.128 19.120 19.000 -0.013 0.000 0.799 155 A HN -0.266 7.862 8.150 -0.037 0.000 0.458 156 A N -1.100 121.707 122.820 -0.020 0.000 2.438 156 A HA -0.018 nan 4.320 nan 0.000 0.280 156 A C -0.827 176.750 177.584 -0.012 0.000 1.160 156 A CA 0.618 52.646 52.037 -0.014 0.000 0.821 156 A CB -0.440 18.550 19.000 -0.015 0.000 1.101 156 A HN -0.298 7.788 8.150 -0.030 0.047 0.515 157 T N 2.907 117.457 114.554 -0.007 0.000 2.952 157 T HA 0.132 nan 4.350 nan 0.000 0.286 157 T C 0.461 175.159 174.700 -0.003 0.000 1.024 157 T CA -1.808 60.288 62.100 -0.006 0.000 1.029 157 T CB 1.579 70.444 68.868 -0.005 0.000 1.094 157 T HN -0.203 8.035 8.240 -0.004 0.000 0.515 158 S N 0.435 116.133 115.700 -0.003 0.000 2.493 158 S HA -0.087 nan 4.470 nan 0.000 0.243 158 S C 0.249 174.849 174.600 0.001 0.000 0.991 158 S CA 2.439 60.639 58.200 -0.001 0.000 0.957 158 S CB -0.907 62.292 63.200 -0.001 0.000 0.756 158 S HN 0.324 8.632 8.310 -0.004 0.000 0.521 159 M N 0.851 120.451 119.600 0.000 0.000 2.311 159 M HA 0.355 nan 4.480 nan 0.000 0.325 159 M C -2.937 173.364 176.300 0.003 0.000 1.061 159 M CA -2.976 52.325 55.300 0.001 0.000 0.957 159 M CB -0.067 32.534 32.600 0.000 0.000 1.646 159 M HN -0.560 7.664 8.290 -0.001 0.066 0.434 160 P HA 0.341 nan 4.420 nan 0.000 0.269 160 P C -1.545 175.759 177.300 0.008 0.000 1.217 160 P CA -0.087 63.018 63.100 0.008 0.000 0.783 160 P CB 0.330 32.035 31.700 0.009 0.000 0.898 161 R N -2.414 118.093 120.500 0.010 0.000 2.687 161 R HA 0.099 nan 4.340 nan 0.000 0.265 161 R C -2.518 173.791 176.300 0.015 0.000 1.048 161 R CA -0.306 55.800 56.100 0.010 0.000 0.884 161 R CB 2.290 32.594 30.300 0.006 0.000 1.258 161 R HN 0.117 8.395 8.270 0.013 0.000 0.469 162 K N 2.027 122.437 120.400 0.017 0.000 2.258 162 K HA 0.678 nan 4.320 nan 0.000 0.284 162 K C -1.632 174.977 176.600 0.016 0.000 1.051 162 K CA -0.545 55.756 56.287 0.023 0.000 0.923 162 K CB -0.266 32.251 32.500 0.028 0.000 1.046 162 K HN -0.015 8.244 8.250 0.014 0.000 0.474 163 V N 2.266 122.189 119.914 0.014 0.000 2.841 163 V HA 0.546 nan 4.120 nan 0.000 0.310 163 V C -2.393 173.698 176.094 -0.005 0.000 1.090 163 V CA -1.967 60.336 62.300 0.004 0.000 0.930 163 V CB 4.637 36.461 31.823 0.002 0.000 1.014 163 V HN -0.006 8.088 8.190 0.019 0.108 0.425 164 R N 5.297 125.791 120.500 -0.010 0.000 2.202 164 R HA 0.591 nan 4.340 nan 0.000 0.334 164 R C -0.648 175.634 176.300 -0.029 0.000 1.036 164 R CA -2.161 53.925 56.100 -0.024 0.000 0.878 164 R CB 0.173 30.463 30.300 -0.017 0.000 1.067 164 R HN -0.060 8.207 8.270 -0.006 0.000 0.457 165 I N 6.229 126.770 120.570 -0.048 0.000 2.752 165 I HA -0.101 nan 4.170 nan 0.000 0.289 165 I C 0.809 176.906 176.117 -0.034 0.000 1.197 165 I CA 1.034 62.308 61.300 -0.044 0.000 1.432 165 I CB -0.641 37.319 38.000 -0.067 0.000 1.359 165 I HN 0.335 8.392 8.210 -0.069 0.111 0.571 166 V N 6.490 126.392 119.914 -0.020 0.000 3.307 166 V HA 0.123 nan 4.120 nan 0.000 0.244 166 V C -0.197 175.891 176.094 -0.011 0.000 1.196 166 V CA 1.128 63.420 62.300 -0.013 0.000 1.132 166 V CB 0.376 32.198 31.823 -0.002 0.000 0.875 166 V HN 0.880 9.061 8.190 -0.014 0.000 0.468 167 Q N -4.188 115.608 119.800 -0.007 0.000 2.403 167 Q HA 0.249 nan 4.340 nan 0.000 0.267 167 Q C -0.961 175.039 176.000 0.001 0.000 0.991 167 Q CA -0.297 55.505 55.803 -0.003 0.000 0.906 167 Q CB 2.885 31.638 28.738 0.025 0.000 1.422 167 Q HN -0.632 7.635 8.270 -0.005 0.000 0.400 168 I N 0.154 120.711 120.570 -0.022 0.000 3.339 168 I HA -0.037 nan 4.170 nan 0.000 0.285 168 I C -0.498 175.628 176.117 0.017 0.000 1.201 168 I CA 0.004 61.291 61.300 -0.021 0.000 1.434 168 I CB -0.201 37.747 38.000 -0.087 0.000 1.152 168 I HN 0.661 8.844 8.210 -0.045 0.000 0.443 169 N N -1.583 117.112 118.700 -0.008 0.000 2.753 169 N HA -0.214 nan 4.740 nan 0.000 0.252 169 N C 0.604 176.104 175.510 -0.017 0.000 1.071 169 N CA 0.529 53.590 53.050 0.017 0.000 0.690 169 N CB -1.419 37.236 38.487 0.280 0.000 0.906 169 N HN -0.112 8.241 8.380 -0.045 0.000 0.552 170 E N -0.510 119.610 120.200 -0.134 0.000 2.152 170 E HA -0.183 nan 4.350 nan 0.000 0.192 170 E C 1.842 178.440 176.600 -0.003 0.000 0.983 170 E CA 2.891 59.242 56.400 -0.081 0.000 0.818 170 E CB -0.125 29.322 29.700 -0.422 0.000 0.758 170 E HN 0.451 8.697 8.360 -0.191 0.000 0.467 171 I N -1.548 118.878 120.570 -0.240 0.000 2.530 171 I HA -0.339 nan 4.170 nan 0.000 0.257 171 I C 0.254 176.205 176.117 -0.277 0.000 1.179 171 I CA 1.820 62.927 61.300 -0.322 0.000 1.440 171 I CB 0.082 37.770 38.000 -0.519 0.000 1.087 171 I HN -0.223 7.780 8.210 -0.315 0.018 0.440 172 F N -2.735 117.258 119.950 0.073 0.000 2.749 172 F HA 0.170 nan 4.527 nan 0.000 0.300 172 F C -0.193 175.649 175.800 0.070 0.000 1.103 172 F CA -0.452 57.584 58.000 0.059 0.000 1.342 172 F CB 0.005 39.033 39.000 0.046 0.000 1.098 172 F HN -0.838 7.289 8.300 -0.210 0.046 0.586 173 Q N -0.190 119.756 119.800 0.243 0.000 2.314 173 Q HA -0.019 nan 4.340 nan 0.000 0.258 173 Q C 0.271 176.327 176.000 0.094 0.000 0.954 173 Q CA 0.246 56.161 55.803 0.188 0.000 0.890 173 Q CB 0.622 29.527 28.738 0.279 0.000 1.210 173 Q HN -0.509 7.715 8.270 0.218 0.177 0.410 174 V N 3.082 123.019 119.914 0.038 0.000 2.521 174 V HA 0.006 nan 4.120 nan 0.000 0.239 174 V C 0.426 176.475 176.094 -0.075 0.000 1.053 174 V CA 1.309 63.605 62.300 -0.007 0.000 1.073 174 V CB 0.430 32.251 31.823 -0.003 0.000 0.746 174 V HN 0.238 8.456 8.190 0.046 0.000 0.476 175 E N -0.018 120.134 120.200 -0.079 0.000 2.217 175 E HA 0.017 nan 4.350 nan 0.000 0.279 175 E C 0.330 176.758 176.600 -0.287 0.000 1.068 175 E CA 0.493 56.814 56.400 -0.132 0.000 0.882 175 E CB -0.058 29.599 29.700 -0.072 0.000 1.039 175 E HN 0.105 8.444 8.360 -0.036 0.000 0.418 176 T N 1.047 115.329 114.554 -0.454 0.000 3.084 176 T HA 0.363 nan 4.350 nan 0.000 0.270 176 T C 1.044 175.373 174.700 -0.618 0.000 1.008 176 T CA -0.293 61.198 62.100 -1.016 0.000 0.900 176 T CB 0.671 68.884 68.868 -1.092 0.000 1.084 176 T HN 0.397 8.446 8.240 -0.318 0.000 0.538 177 D N 3.336 123.562 120.400 -0.289 0.000 2.228 177 D HA -0.275 nan 4.640 nan 0.000 0.203 177 D C 0.991 177.253 176.300 -0.062 0.000 0.988 177 D CA 3.197 57.114 54.000 -0.138 0.000 0.864 177 D CB -0.604 40.146 40.800 -0.082 0.000 0.928 177 D HN -0.007 8.276 8.370 -0.251 -0.063 0.469 178 Q N -2.798 116.982 119.800 -0.034 0.000 2.280 178 Q HA 0.109 nan 4.340 nan 0.000 0.201 178 Q C 1.348 177.489 176.000 0.235 0.000 0.890 178 Q CA -0.026 55.829 55.803 0.086 0.000 0.947 178 Q CB -0.145 28.649 28.738 0.093 0.000 1.081 178 Q HN -0.076 8.097 8.270 -0.099 0.038 0.502 179 F N 1.290 121.245 119.950 0.008 0.000 2.075 179 F HA -0.323 nan 4.527 nan 0.000 0.297 179 F C 2.032 177.836 175.800 0.006 0.000 1.113 179 F CA 2.492 60.495 58.000 0.005 0.000 1.218 179 F CB -0.886 38.114 39.000 0.001 0.000 0.984 179 F HN 0.082 8.282 8.300 0.108 0.165 0.472 180 T N 0.252 114.934 114.554 0.213 0.000 2.746 180 T HA -0.384 nan 4.350 nan 0.000 0.267 180 T C 1.685 176.437 174.700 0.088 0.000 1.039 180 T CA 4.762 66.932 62.100 0.116 0.000 1.142 180 T CB -0.774 68.144 68.868 0.082 0.000 0.866 180 T HN 0.169 8.534 8.240 0.207 0.000 0.444 181 Q N 1.928 121.781 119.800 0.088 0.000 2.133 181 Q HA -0.370 nan 4.340 nan 0.000 0.208 181 Q C 2.124 178.166 176.000 0.069 0.000 0.991 181 Q CA 3.357 59.202 55.803 0.069 0.000 0.867 181 Q CB -0.367 28.410 28.738 0.066 0.000 0.911 181 Q HN -0.123 8.205 8.270 0.097 0.000 0.417 182 L N -1.722 119.550 121.223 0.082 0.000 2.093 182 L HA -0.326 nan 4.340 nan 0.000 0.208 182 L C 2.062 178.956 176.870 0.040 0.000 1.085 182 L CA 2.838 57.713 54.840 0.057 0.000 0.755 182 L CB -0.096 41.992 42.059 0.048 0.000 0.904 182 L HN -0.329 7.967 8.230 0.111 0.001 0.435 183 L N -1.281 119.966 121.223 0.039 0.000 2.093 183 L HA -0.418 nan 4.340 nan 0.000 0.208 183 L C 2.958 179.851 176.870 0.038 0.000 1.085 183 L CA 3.139 57.995 54.840 0.026 0.000 0.755 183 L CB -0.531 41.542 42.059 0.024 0.000 0.904 183 L HN -0.393 7.780 8.230 0.057 0.091 0.435 184 D N 0.879 121.306 120.400 0.045 0.000 2.183 184 D HA -0.178 nan 4.640 nan 0.000 0.203 184 D C 1.171 177.503 176.300 0.053 0.000 0.969 184 D CA 2.963 56.989 54.000 0.042 0.000 0.842 184 D CB -0.491 40.332 40.800 0.038 0.000 0.957 184 D HN 0.354 8.754 8.370 0.049 0.000 0.484 185 A N -2.746 120.114 122.820 0.067 0.000 2.252 185 A HA -0.071 nan 4.320 nan 0.000 0.207 185 A C -0.379 177.312 177.584 0.179 0.000 1.194 185 A CA -0.216 51.879 52.037 0.097 0.000 0.809 185 A CB -0.087 18.969 19.000 0.093 0.000 0.814 185 A HN -0.668 7.509 8.150 0.061 0.009 0.482 186 D N -3.800 116.679 120.400 0.131 0.000 2.792 186 D HA -0.361 nan 4.640 nan 0.000 0.231 186 D C -0.675 175.674 176.300 0.082 0.000 1.160 186 D CA 1.460 55.547 54.000 0.146 0.000 0.697 186 D CB -2.015 38.911 40.800 0.210 0.000 1.070 186 D HN -0.380 7.816 8.370 0.084 0.225 0.426 187 I N -2.355 118.224 120.570 0.014 0.000 2.301 187 I HA -0.168 nan 4.170 nan 0.000 0.292 187 I C -1.271 174.787 176.117 -0.098 0.000 1.046 187 I CA 0.149 61.381 61.300 -0.114 0.000 1.282 187 I CB -0.715 37.260 38.000 -0.043 0.000 1.409 187 I HN -0.194 8.016 8.210 0.048 0.028 0.484 188 R N 4.911 125.330 120.500 -0.135 0.000 3.132 188 R HA 0.272 nan 4.340 nan 0.000 0.257 188 R C -2.157 174.081 176.300 -0.103 0.000 1.203 188 R CA -0.956 55.083 56.100 -0.103 0.000 1.008 188 R CB 1.565 31.816 30.300 -0.081 0.000 1.378 188 R HN 0.118 8.268 8.270 -0.199 0.000 0.448 189 V N -1.992 117.873 119.914 -0.082 0.000 2.557 189 V HA -0.084 nan 4.120 nan 0.000 0.301 189 V C 0.300 176.354 176.094 -0.066 0.000 1.026 189 V CA 1.659 63.919 62.300 -0.067 0.000 1.137 189 V CB -1.023 30.768 31.823 -0.054 0.000 0.917 189 V HN 0.031 8.174 8.190 -0.079 0.000 0.484 190 G N 5.810 114.573 108.800 -0.061 0.000 2.267 190 G HA2 -0.349 nan 3.960 nan 0.000 0.257 190 G HA3 -0.349 nan 3.960 nan 0.000 0.257 190 G C 0.151 175.003 174.900 -0.081 0.000 0.998 190 G CA 0.157 45.224 45.100 -0.054 0.000 0.620 190 G HN 0.330 8.484 8.290 -0.056 0.104 0.529 191 S N 3.620 119.235 115.700 -0.143 0.000 2.515 191 S HA -0.155 nan 4.470 nan 0.000 0.285 191 S C -0.148 174.324 174.600 -0.213 0.000 1.265 191 S CA 1.584 59.617 58.200 -0.278 0.000 1.079 191 S CB 0.183 63.094 63.200 -0.481 0.000 0.877 191 S HN -0.332 7.701 8.310 -0.137 0.195 0.493 192 E N 6.002 126.131 120.200 -0.120 0.000 1.932 192 E HA 0.185 nan 4.350 nan 0.000 0.275 192 E C -1.140 175.495 176.600 0.058 0.000 1.159 192 E CA -0.104 56.292 56.400 -0.006 0.000 0.905 192 E CB -0.447 29.283 29.700 0.051 0.000 1.059 192 E HN 0.435 8.749 8.360 -0.077 0.000 0.400 193 V N 3.297 123.218 119.914 0.011 0.000 2.394 193 V HA 0.456 nan 4.120 nan 0.000 0.282 193 V C -1.714 174.413 176.094 0.055 0.000 1.031 193 V CA -2.146 60.191 62.300 0.063 0.000 0.881 193 V CB 1.537 33.370 31.823 0.016 0.000 0.982 193 V HN 0.644 8.820 8.190 -0.023 0.000 0.451 194 E N 7.683 127.924 120.200 0.069 0.000 2.104 194 E HA 0.485 nan 4.350 nan 0.000 0.278 194 E C -1.141 175.479 176.600 0.034 0.000 1.127 194 E CA -1.211 55.215 56.400 0.043 0.000 0.897 194 E CB -0.774 28.949 29.700 0.038 0.000 1.043 194 E HN 0.096 8.514 8.360 0.097 0.000 0.410 195 I N 0.206 120.790 120.570 0.023 0.000 2.918 195 I HA 0.875 nan 4.170 nan 0.000 0.316 195 I C -2.003 174.122 176.117 0.013 0.000 1.001 195 I CA -1.329 59.982 61.300 0.018 0.000 1.142 195 I CB 2.515 40.523 38.000 0.013 0.000 1.356 195 I HN 0.340 8.562 8.210 0.020 0.000 0.524 196 V N -0.374 119.547 119.914 0.011 0.000 3.258 196 V HA 0.356 nan 4.120 nan 0.000 0.298 196 V C -2.707 173.390 176.094 0.006 0.000 1.489 196 V CA -1.080 61.225 62.300 0.008 0.000 1.062 196 V CB 4.070 35.898 31.823 0.009 0.000 1.116 196 V HN -0.106 8.092 8.190 0.013 0.000 0.464 197 D N 1.529 121.931 120.400 0.004 0.000 2.421 197 D HA 0.396 nan 4.640 nan 0.000 0.254 197 D C -1.937 174.366 176.300 0.005 0.000 1.238 197 D CA -0.116 53.886 54.000 0.003 0.000 0.919 197 D CB 1.452 42.250 40.800 -0.002 0.000 1.152 197 D HN -0.064 8.308 8.370 0.003 0.000 0.552 202 I N 0.526 121.109 120.570 0.021 0.000 2.683 202 I HA -0.110 nan 4.170 nan 0.000 0.286 202 I C -0.726 175.406 176.117 0.025 0.000 1.175 202 I CA 0.975 62.286 61.300 0.019 0.000 1.429 202 I CB 0.329 38.340 38.000 0.017 0.000 1.371 202 I HN 0.255 8.479 8.210 0.024 0.000 0.569 203 T N 8.860 123.428 114.554 0.023 0.000 2.815 203 T HA 0.388 nan 4.350 nan 0.000 0.289 203 T C -0.667 174.051 174.700 0.030 0.000 1.000 203 T CA -0.669 61.448 62.100 0.027 0.000 0.958 203 T CB 0.517 69.399 68.868 0.024 0.000 0.944 203 T HN -0.101 8.150 8.240 0.019 0.000 0.442 204 L N 7.411 128.655 121.223 0.036 0.000 2.260 204 L HA 0.265 nan 4.340 nan 0.000 0.289 204 L C -0.960 175.944 176.870 0.056 0.000 1.057 204 L CA -0.674 54.191 54.840 0.042 0.000 0.811 204 L CB 0.548 42.631 42.059 0.039 0.000 1.184 204 L HN 0.883 9.041 8.230 0.038 0.095 0.429 205 S N 5.160 120.899 115.700 0.064 0.000 2.454 205 S HA 0.713 nan 4.470 nan 0.000 0.306 205 S C -2.171 172.510 174.600 0.136 0.000 1.100 205 S CA -0.420 57.825 58.200 0.075 0.000 1.087 205 S CB 1.366 64.593 63.200 0.045 0.000 1.019 205 S HN 0.034 8.379 8.310 0.057 0.000 0.480 206 H N 5.657 124.731 119.070 0.008 0.000 3.024 206 H HA 0.095 nan 4.556 nan 0.000 0.324 206 H C -1.670 173.662 175.328 0.006 0.000 1.347 206 H CA 0.473 56.524 56.048 0.006 0.000 1.182 206 H CB 3.120 32.885 29.762 0.005 0.000 1.889 206 H HN 0.680 9.029 8.280 0.114 0.000 0.528 207 N N 4.822 123.103 118.700 -0.699 0.000 2.708 207 N HA -0.364 nan 4.740 nan 0.000 0.249 207 N C -0.107 175.313 175.510 -0.151 0.000 1.097 207 N CA 1.204 54.034 53.050 -0.367 0.000 0.710 207 N CB -1.803 36.602 38.487 -0.137 0.000 1.032 207 N HN 0.849 8.424 8.380 -1.342 0.000 0.551 208 G N -6.027 102.695 108.800 -0.130 0.000 2.284 208 G HA2 -0.466 nan 3.960 nan 0.000 0.261 208 G HA3 -0.466 nan 3.960 nan 0.000 0.261 208 G C -0.242 174.643 174.900 -0.025 0.000 0.997 208 G CA 0.266 45.330 45.100 -0.061 0.000 0.621 208 G HN 0.305 8.464 8.290 -0.172 0.028 0.534 209 K N 1.467 121.860 120.400 -0.011 0.000 2.090 209 K HA 0.181 nan 4.320 nan 0.000 0.250 209 K C -2.877 173.742 176.600 0.031 0.000 1.004 209 K CA -0.575 55.721 56.287 0.015 0.000 0.919 209 K CB 1.444 33.960 32.500 0.026 0.000 1.045 209 K HN -0.137 7.912 8.250 -0.022 0.187 0.471 210 D N -1.699 118.720 120.400 0.032 0.000 2.619 210 D HA 0.698 nan 4.640 nan 0.000 0.241 210 D C -1.521 174.803 176.300 0.039 0.000 1.087 210 D CA -0.714 53.307 54.000 0.036 0.000 0.851 210 D CB 3.433 44.248 40.800 0.026 0.000 1.474 210 D HN -0.154 8.232 8.370 0.027 0.000 0.478 211 V N 1.677 121.617 119.914 0.044 0.000 2.357 211 V HA 0.208 nan 4.120 nan 0.000 0.281 211 V C -1.064 175.054 176.094 0.041 0.000 1.015 211 V CA -0.692 61.634 62.300 0.045 0.000 0.827 211 V CB 2.214 34.069 31.823 0.053 0.000 1.018 211 V HN 0.718 8.821 8.190 0.045 0.114 0.432 212 E N 7.915 128.136 120.200 0.036 0.000 2.029 212 E HA 0.048 nan 4.350 nan 0.000 0.276 212 E C -0.568 176.055 176.600 0.039 0.000 1.163 212 E CA -0.166 56.254 56.400 0.033 0.000 0.909 212 E CB -0.234 29.483 29.700 0.027 0.000 1.046 212 E HN 0.341 8.721 8.360 0.033 0.000 0.406 213 L N 5.259 126.509 121.223 0.045 0.000 2.473 213 L HA 0.077 nan 4.340 nan 0.000 0.268 213 L C -0.556 176.347 176.870 0.055 0.000 1.215 213 L CA 0.422 55.295 54.840 0.055 0.000 0.823 213 L CB 0.743 42.839 42.059 0.061 0.000 1.099 213 L HN -0.037 8.218 8.230 0.042 0.000 0.483 214 L N -0.928 120.332 121.223 0.061 0.000 2.352 214 L HA 0.261 nan 4.340 nan 0.000 0.269 214 L C 1.005 177.925 176.870 0.084 0.000 1.034 214 L CA -1.164 53.710 54.840 0.057 0.000 0.806 214 L CB 1.788 43.870 42.059 0.038 0.000 1.244 214 L HN -0.172 8.221 8.230 0.066 -0.123 0.447 215 D N 1.501 121.953 120.400 0.086 0.000 2.204 215 D HA -0.452 nan 4.640 nan 0.000 0.189 215 D C 2.186 178.580 176.300 0.156 0.000 1.006 215 D CA 3.516 57.602 54.000 0.144 0.000 0.855 215 D CB -0.502 40.337 40.800 0.065 0.000 0.946 215 D HN 0.560 8.967 8.370 0.062 0.000 0.448 216 D N -1.103 119.318 120.400 0.035 0.000 2.104 216 D HA -0.246 nan 4.640 nan 0.000 0.194 216 D C 2.479 178.846 176.300 0.111 0.000 0.994 216 D CA 3.123 57.135 54.000 0.021 0.000 0.830 216 D CB -0.355 40.450 40.800 0.009 0.000 0.959 216 D HN 0.259 8.640 8.370 0.018 0.000 0.452 217 L N -0.462 120.831 121.223 0.118 0.000 2.056 217 L HA -0.299 nan 4.340 nan 0.000 0.207 217 L C 1.664 178.616 176.870 0.136 0.000 1.078 217 L CA 2.541 57.461 54.840 0.134 0.000 0.749 217 L CB -0.236 41.896 42.059 0.122 0.000 0.901 217 L HN -0.517 7.771 8.230 0.096 0.000 0.433 218 A N -1.165 121.742 122.820 0.146 0.000 1.940 218 A HA -0.411 nan 4.320 nan 0.000 0.219 218 A C 2.065 179.713 177.584 0.107 0.000 1.176 218 A CA 3.270 55.377 52.037 0.117 0.000 0.631 218 A CB -0.887 18.178 19.000 0.108 0.000 0.814 218 A HN 0.484 8.723 8.150 0.149 0.000 0.446 219 H N -2.873 116.216 119.070 0.033 0.000 2.363 219 H HA -0.166 nan 4.556 nan 0.000 0.301 219 H C 3.251 178.598 175.328 0.033 0.000 1.074 219 H CA 4.091 60.154 56.048 0.025 0.000 1.354 219 H CB 0.017 29.789 29.762 0.017 0.000 1.397 219 H HN -0.017 8.483 8.280 0.404 0.023 0.516 220 T N -3.101 111.565 114.554 0.186 0.000 3.009 220 T HA -0.065 nan 4.350 nan 0.000 0.258 220 T C 0.743 175.513 174.700 0.117 0.000 1.063 220 T CA 1.859 64.049 62.100 0.149 0.000 1.139 220 T CB 0.193 69.176 68.868 0.192 0.000 0.890 220 T HN -0.667 7.693 8.240 0.201 0.000 0.471 221 I N 3.504 124.130 120.570 0.094 0.000 2.533 221 I HA -0.162 nan 4.170 nan 0.000 0.284 221 I C -1.628 174.514 176.117 0.041 0.000 1.109 221 I CA 0.986 62.322 61.300 0.060 0.000 1.412 221 I CB 0.244 38.273 38.000 0.048 0.000 1.396 221 I HN -0.036 8.236 8.210 0.104 0.000 0.543 222 R N 7.034 127.553 120.500 0.031 0.000 2.393 222 R HA 0.930 nan 4.340 nan 0.000 0.315 222 R C -2.474 173.830 176.300 0.006 0.000 0.952 222 R CA -1.908 54.203 56.100 0.019 0.000 0.842 222 R CB 1.676 31.991 30.300 0.025 0.000 1.163 222 R HN 0.771 9.060 8.270 0.031 0.000 0.450 223 I N 2.812 123.383 120.570 0.002 0.000 2.355 223 I HA 0.733 nan 4.170 nan 0.000 0.288 223 I C -1.735 174.381 176.117 -0.003 0.000 0.999 223 I CA -2.403 58.894 61.300 -0.004 0.000 1.163 223 I CB 1.597 39.595 38.000 -0.004 0.000 1.316 223 I HN 0.291 8.502 8.210 0.002 0.000 0.454 224 E N 6.232 126.430 120.200 -0.003 0.000 2.700 224 E HA 0.366 nan 4.350 nan 0.000 0.253 224 E C -2.280 174.319 176.600 -0.001 0.000 1.175 224 E CA -0.962 55.437 56.400 -0.001 0.000 1.010 224 E CB 2.374 32.074 29.700 0.000 0.000 1.284 224 E HN -0.071 8.285 8.360 -0.006 0.000 0.557 225 E N 0.000 120.200 120.200 0.000 0.000 2.725 225 E HA 0.000 nan 4.350 nan 0.000 0.291 225 E CA 0.000 56.401 56.400 0.001 0.000 0.976 225 E CB 0.000 29.701 29.700 0.001 0.000 0.812 225 E HN 0.000 8.361 8.360 0.001 0.000 0.440