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 1u8r_1_H DATA FIRST_RESID 1 DATA SEQUENCE MNELVDTTEM YLRTIYDLEE EGVTPLRARI AERLDQSGPT VSQTVSRMER DATA SEQUENCE DGLLRVAGDR HLELTEKGRA LAIAVMRKHR LAERLLVDVI GLPWEEVHAE DATA SEQUENCE ACRWEHVMSE DVERRLVKVL NNPTTSPFGN PIPGLDELGV GXXXXXXXXN DATA SEQUENCE LVRLTELPAG SPVAVVVRQL TEHVQGDIDL ITRLKDAGVV PNARVTVETT DATA SEQUENCE PGGGVTIVIP GHENVTLPHE MAHAVKVEKV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.288 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.016 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.016 0.000 1.302 2 N N 0.605 119.292 118.700 -0.022 0.000 4.937 2 N HA 0.067 4.807 4.740 -0.000 0.000 0.165 2 N C -0.501 174.991 175.510 -0.030 0.000 1.017 2 N CA 0.372 53.405 53.050 -0.028 0.000 1.167 2 N CB 1.691 40.153 38.487 -0.043 0.000 1.558 2 N HN 0.383 nan 8.380 nan 0.000 0.908 3 E N 2.990 123.177 120.200 -0.021 0.000 2.048 3 E HA -0.106 4.244 4.350 -0.000 0.000 0.202 3 E C 1.354 177.934 176.600 -0.033 0.000 1.021 3 E CA 2.128 58.518 56.400 -0.016 0.000 0.825 3 E CB -0.142 29.554 29.700 -0.006 0.000 0.756 3 E HN 0.690 nan 8.360 nan 0.000 0.454 4 L N -1.147 120.045 121.223 -0.052 0.000 2.313 4 L HA -0.044 4.296 4.340 -0.000 0.000 0.214 4 L C 1.474 178.196 176.870 -0.247 0.000 1.119 4 L CA 0.636 55.413 54.840 -0.105 0.000 0.809 4 L CB 0.047 42.066 42.059 -0.066 0.000 0.933 4 L HN 0.118 nan 8.230 nan 0.000 0.449 5 V N -2.725 117.084 119.914 -0.175 0.000 0.428 5 V HA -0.340 3.780 4.120 -0.000 0.000 0.092 5 V C 0.037 176.007 176.094 -0.206 0.000 2.604 5 V CA 1.872 64.060 62.300 -0.187 0.000 3.744 5 V CB -0.790 30.891 31.823 -0.237 0.000 1.012 5 V HN 0.606 nan 8.190 nan 0.000 1.064 6 D N -0.873 119.329 120.400 -0.329 0.000 2.375 6 D HA 0.474 5.114 4.640 -0.000 0.000 0.241 6 D C 0.763 176.988 176.300 -0.124 0.000 1.361 6 D CA 0.548 54.438 54.000 -0.184 0.000 0.995 6 D CB 1.893 42.629 40.800 -0.107 0.000 1.312 6 D HN 0.221 nan 8.370 nan 0.000 0.576 7 T N 1.546 116.057 114.554 -0.073 0.000 2.607 7 T HA -0.156 4.194 4.350 -0.000 0.000 0.267 7 T C 1.705 176.396 174.700 -0.013 0.000 1.049 7 T CA 2.137 64.219 62.100 -0.029 0.000 1.162 7 T CB -0.221 68.580 68.868 -0.111 0.000 0.863 7 T HN 0.462 nan 8.240 nan 0.000 0.424 8 T N 1.982 116.484 114.554 -0.085 0.000 2.597 8 T HA -0.179 4.171 4.350 -0.000 0.000 0.267 8 T C 1.934 176.675 174.700 0.068 0.000 1.053 8 T CA 1.682 63.748 62.100 -0.057 0.000 1.165 8 T CB -0.471 68.365 68.868 -0.053 0.000 0.863 8 T HN 0.516 nan 8.240 nan 0.000 0.427 9 E N 0.195 120.447 120.200 0.086 0.000 2.070 9 E HA -0.138 4.212 4.350 -0.000 0.000 0.197 9 E C 2.330 179.042 176.600 0.188 0.000 1.004 9 E CA 1.140 57.628 56.400 0.147 0.000 0.805 9 E CB -0.146 29.701 29.700 0.245 0.000 0.744 9 E HN 0.303 nan 8.360 nan 0.000 0.451 10 M N -0.485 119.240 119.600 0.208 0.000 2.213 10 M HA -0.156 4.324 4.480 -0.000 0.000 0.263 10 M C 1.914 178.327 176.300 0.188 0.000 1.062 10 M CA 1.428 56.844 55.300 0.193 0.000 1.105 10 M CB -0.830 31.852 32.600 0.136 0.000 1.385 10 M HN 0.174 nan 8.290 nan 0.000 0.417 11 Y N 0.464 120.777 120.300 0.021 0.000 2.200 11 Y HA -0.116 4.434 4.550 0.000 0.000 0.290 11 Y C 2.377 178.292 175.900 0.025 0.000 1.137 11 Y CA 1.189 59.298 58.100 0.015 0.000 1.163 11 Y CB -0.764 37.699 38.460 0.006 0.000 0.988 11 Y HN 0.112 nan 8.280 nan 0.000 0.518 12 L N -0.682 120.661 121.223 0.200 0.000 1.989 12 L HA -0.277 4.063 4.340 -0.000 0.000 0.211 12 L C 2.674 179.610 176.870 0.110 0.000 1.071 12 L CA 1.567 56.483 54.840 0.127 0.000 0.749 12 L CB -0.511 41.602 42.059 0.090 0.000 0.890 12 L HN 0.105 nan 8.230 nan 0.000 0.431 13 R N -0.605 119.944 120.500 0.081 0.000 2.120 13 R HA -0.140 4.200 4.340 -0.000 0.000 0.234 13 R C 2.190 178.539 176.300 0.082 0.000 1.123 13 R CA 1.785 57.917 56.100 0.053 0.000 0.975 13 R CB -0.192 30.102 30.300 -0.010 0.000 0.866 13 R HN 0.363 nan 8.270 nan 0.000 0.446 14 T N 1.387 115.967 114.554 0.043 0.000 2.777 14 T HA -0.080 4.270 4.350 -0.000 0.000 0.266 14 T C 1.812 176.517 174.700 0.008 0.000 1.040 14 T CA 0.907 63.004 62.100 -0.005 0.000 1.141 14 T CB -0.017 68.799 68.868 -0.088 0.000 0.868 14 T HN 0.100 nan 8.240 nan 0.000 0.444 15 I N 0.362 120.955 120.570 0.039 0.000 2.163 15 I HA -0.165 4.005 4.170 -0.000 0.000 0.243 15 I C 2.174 178.330 176.117 0.065 0.000 1.085 15 I CA 1.616 62.941 61.300 0.041 0.000 1.347 15 I CB -1.139 36.902 38.000 0.069 0.000 1.044 15 I HN 0.269 nan 8.210 nan 0.000 0.408 16 Y N 2.151 122.443 120.300 -0.013 0.000 2.097 16 Y HA -0.304 4.246 4.550 0.000 0.000 0.282 16 Y C 2.514 178.399 175.900 -0.024 0.000 1.152 16 Y CA 2.028 60.121 58.100 -0.011 0.000 1.136 16 Y CB -0.278 38.179 38.460 -0.005 0.000 0.975 16 Y HN 0.220 nan 8.280 nan 0.000 0.498 17 D N 0.187 120.686 120.400 0.165 0.000 2.116 17 D HA -0.237 4.403 4.640 -0.000 0.000 0.193 17 D C 2.333 178.598 176.300 -0.058 0.000 0.998 17 D CA 1.807 55.839 54.000 0.054 0.000 0.836 17 D CB -0.409 40.411 40.800 0.033 0.000 0.951 17 D HN 0.407 nan 8.370 nan 0.000 0.449 18 L N 0.956 122.133 121.223 -0.078 0.000 2.042 18 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 18 L C 2.416 179.214 176.870 -0.120 0.000 1.076 18 L CA 1.234 56.001 54.840 -0.121 0.000 0.749 18 L CB -0.402 41.592 42.059 -0.108 0.000 0.893 18 L HN 0.063 nan 8.230 nan 0.000 0.432 19 E N -0.161 119.962 120.200 -0.129 0.000 2.077 19 E HA -0.275 4.074 4.350 -0.000 0.000 0.193 19 E C 2.030 178.534 176.600 -0.161 0.000 0.989 19 E CA 1.119 57.431 56.400 -0.148 0.000 0.800 19 E CB -0.090 29.487 29.700 -0.204 0.000 0.746 19 E HN 0.469 nan 8.360 nan 0.000 0.452 20 E N 0.840 120.916 120.200 -0.207 0.000 2.160 20 E HA -0.207 4.143 4.350 -0.000 0.000 0.195 20 E C 1.492 178.054 176.600 -0.064 0.000 0.991 20 E CA 0.972 57.282 56.400 -0.149 0.000 0.810 20 E CB 0.152 29.780 29.700 -0.119 0.000 0.742 20 E HN 0.259 nan 8.360 nan 0.000 0.466 21 E N -1.377 118.787 120.200 -0.061 0.000 2.442 21 E HA 0.053 4.403 4.350 -0.000 0.000 0.195 21 E C 0.886 177.511 176.600 0.043 0.000 1.030 21 E CA 0.346 56.737 56.400 -0.016 0.000 0.869 21 E CB 0.537 30.189 29.700 -0.080 0.000 0.857 21 E HN 0.382 nan 8.360 nan 0.000 0.505 22 G N 1.666 110.460 108.800 -0.010 0.000 2.147 22 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.244 22 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.244 22 G C 0.254 175.140 174.900 -0.022 0.000 1.005 22 G CA 0.396 45.512 45.100 0.026 0.000 0.713 22 G HN 0.330 nan 8.290 nan 0.000 0.515 23 V N -2.380 117.449 119.914 -0.141 0.000 2.732 23 V HA 0.886 5.006 4.120 -0.000 0.000 0.310 23 V C 0.577 176.594 176.094 -0.128 0.000 1.053 23 V CA -0.156 62.010 62.300 -0.222 0.000 0.957 23 V CB 1.744 33.343 31.823 -0.372 0.000 1.018 23 V HN 0.430 nan 8.190 nan 0.000 0.452 24 T N 5.607 120.099 114.554 -0.103 0.000 2.817 24 T HA 0.265 4.615 4.350 -0.000 0.000 0.295 24 T C -2.417 172.263 174.700 -0.034 0.000 0.958 24 T CA -0.164 61.902 62.100 -0.057 0.000 1.157 24 T CB 0.475 69.311 68.868 -0.053 0.000 0.898 24 T HN 0.753 nan 8.240 nan 0.000 0.536 25 P HA 0.184 nan 4.420 nan 0.000 0.259 25 P C -0.470 176.845 177.300 0.025 0.000 1.635 25 P CA 0.117 63.223 63.100 0.010 0.000 1.199 25 P CB -0.116 31.607 31.700 0.038 0.000 1.850 26 L N 1.877 123.097 121.223 -0.005 0.000 2.375 26 L HA 0.387 4.727 4.340 -0.000 0.000 0.268 26 L C 1.964 178.822 176.870 -0.020 0.000 1.058 26 L CA -0.879 53.962 54.840 0.002 0.000 0.803 26 L CB 1.300 43.356 42.059 -0.005 0.000 1.212 26 L HN 0.161 nan 8.230 nan 0.000 0.451 27 R N 1.012 121.507 120.500 -0.008 0.000 2.081 27 R HA -0.137 4.203 4.340 -0.000 0.000 0.235 27 R C 2.085 178.365 176.300 -0.034 0.000 1.131 27 R CA 1.473 57.566 56.100 -0.013 0.000 0.960 27 R CB -0.358 29.951 30.300 0.014 0.000 0.856 27 R HN 0.851 nan 8.270 nan 0.000 0.436 28 A N 1.429 124.234 122.820 -0.025 0.000 1.948 28 A HA -0.219 4.101 4.320 -0.000 0.000 0.220 28 A C 1.976 179.529 177.584 -0.052 0.000 1.177 28 A CA 1.388 53.407 52.037 -0.030 0.000 0.636 28 A CB -0.348 18.639 19.000 -0.022 0.000 0.815 28 A HN 0.122 nan 8.150 nan 0.000 0.449 29 R N -0.167 120.294 120.500 -0.066 0.000 2.070 29 R HA -0.079 4.261 4.340 -0.000 0.000 0.233 29 R C 2.069 178.301 176.300 -0.113 0.000 1.137 29 R CA 1.600 57.645 56.100 -0.092 0.000 0.945 29 R CB -1.158 29.076 30.300 -0.109 0.000 0.845 29 R HN 0.684 nan 8.270 nan 0.000 0.430 30 I N 0.926 121.411 120.570 -0.142 0.000 2.151 30 I HA -0.314 3.856 4.170 -0.000 0.000 0.243 30 I C 2.542 178.537 176.117 -0.204 0.000 1.080 30 I CA 1.654 62.815 61.300 -0.233 0.000 1.339 30 I CB -0.615 37.175 38.000 -0.351 0.000 1.039 30 I HN 0.117 nan 8.210 nan 0.000 0.409 31 A N 0.623 123.365 122.820 -0.131 0.000 1.902 31 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 31 A C 2.210 179.758 177.584 -0.060 0.000 1.181 31 A CA 1.827 53.817 52.037 -0.079 0.000 0.623 31 A CB -0.608 18.370 19.000 -0.037 0.000 0.818 31 A HN 0.497 nan 8.150 nan 0.000 0.443 32 E N -0.346 119.822 120.200 -0.054 0.000 2.023 32 E HA -0.214 4.136 4.350 -0.000 0.000 0.196 32 E C 2.329 178.912 176.600 -0.028 0.000 1.003 32 E CA 1.336 57.717 56.400 -0.033 0.000 0.809 32 E CB -0.288 29.395 29.700 -0.029 0.000 0.755 32 E HN 0.529 nan 8.360 nan 0.000 0.449 33 R N 0.436 120.909 120.500 -0.045 0.000 2.105 33 R HA -0.082 4.258 4.340 -0.000 0.000 0.239 33 R C 2.159 178.437 176.300 -0.037 0.000 1.135 33 R CA 0.973 57.058 56.100 -0.026 0.000 0.967 33 R CB -0.233 30.040 30.300 -0.045 0.000 0.861 33 R HN 0.221 nan 8.270 nan 0.000 0.442 34 L N 0.528 121.705 121.223 -0.076 0.000 2.628 34 L HA 0.103 4.443 4.340 -0.000 0.000 0.229 34 L C 0.107 176.960 176.870 -0.028 0.000 1.137 34 L CA -0.192 54.611 54.840 -0.061 0.000 0.909 34 L CB -0.101 41.886 42.059 -0.120 0.000 1.137 34 L HN 0.199 nan 8.230 nan 0.000 0.470 35 D N 2.394 122.779 120.400 -0.025 0.000 2.803 35 D HA -0.190 4.450 4.640 -0.000 0.000 0.233 35 D C -0.246 176.054 176.300 0.001 0.000 1.182 35 D CA 0.942 54.936 54.000 -0.009 0.000 0.726 35 D CB -0.214 40.585 40.800 -0.002 0.000 0.987 35 D HN 0.472 nan 8.370 nan 0.000 0.412 36 Q N -0.136 119.664 119.800 -0.000 0.000 2.421 36 Q HA 0.427 4.767 4.340 -0.000 0.000 0.280 36 Q C 0.217 176.227 176.000 0.018 0.000 1.085 36 Q CA -0.858 54.959 55.803 0.022 0.000 0.807 36 Q CB 1.881 30.652 28.738 0.055 0.000 1.405 36 Q HN 0.309 nan 8.270 nan 0.000 0.419 37 S N -0.205 115.509 115.700 0.024 0.000 2.576 37 S HA 0.143 4.613 4.470 -0.000 0.000 0.272 37 S C 1.196 175.811 174.600 0.025 0.000 1.352 37 S CA 0.024 58.236 58.200 0.019 0.000 1.021 37 S CB 0.814 64.024 63.200 0.018 0.000 0.887 37 S HN 0.852 nan 8.310 nan 0.000 0.542 38 G N 1.536 110.346 108.800 0.017 0.000 2.446 38 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.217 38 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.217 38 G C -0.980 173.937 174.900 0.028 0.000 1.168 38 G CA 0.814 45.925 45.100 0.019 0.000 0.771 38 G HN 0.669 nan 8.290 nan 0.000 0.551 39 P HA -0.057 nan 4.420 nan 0.000 0.215 39 P C 2.079 179.399 177.300 0.033 0.000 1.153 39 P CA 1.785 64.899 63.100 0.023 0.000 0.853 39 P CB -0.217 31.492 31.700 0.016 0.000 0.788 40 T N -0.003 114.576 114.554 0.041 0.000 2.614 40 T HA -0.158 4.192 4.350 -0.000 0.000 0.263 40 T C 1.836 176.598 174.700 0.102 0.000 1.055 40 T CA 2.116 64.250 62.100 0.058 0.000 1.162 40 T CB -1.344 67.563 68.868 0.066 0.000 0.863 40 T HN 0.032 nan 8.240 nan 0.000 0.414 41 V N 0.664 120.665 119.914 0.145 0.000 2.392 41 V HA -0.173 3.947 4.120 -0.000 0.000 0.249 41 V C 2.333 178.536 176.094 0.180 0.000 1.059 41 V CA 2.177 64.629 62.300 0.253 0.000 1.051 41 V CB -1.217 30.688 31.823 0.137 0.000 0.658 41 V HN 0.355 nan 8.190 nan 0.000 0.455 42 S N -0.162 115.593 115.700 0.091 0.000 2.343 42 S HA -0.266 4.204 4.470 -0.000 0.000 0.219 42 S C 1.996 176.619 174.600 0.037 0.000 1.033 42 S CA 1.975 60.209 58.200 0.057 0.000 1.014 42 S CB -0.543 62.677 63.200 0.033 0.000 0.915 42 S HN 0.808 nan 8.310 nan 0.000 0.435 43 Q N 0.377 120.191 119.800 0.023 0.000 2.112 43 Q HA -0.174 4.166 4.340 -0.000 0.000 0.206 43 Q C 1.909 177.890 176.000 -0.031 0.000 0.987 43 Q CA 1.853 57.654 55.803 -0.003 0.000 0.858 43 Q CB -0.362 28.372 28.738 -0.006 0.000 0.905 43 Q HN 0.482 nan 8.270 nan 0.000 0.420 44 T N 0.190 114.715 114.554 -0.049 0.000 2.821 44 T HA -0.087 4.263 4.350 -0.000 0.000 0.267 44 T C 1.852 176.459 174.700 -0.155 0.000 1.046 44 T CA 1.089 63.084 62.100 -0.175 0.000 1.139 44 T CB -0.138 68.494 68.868 -0.392 0.000 0.871 44 T HN 0.100 nan 8.240 nan 0.000 0.454 45 V N 1.439 121.340 119.914 -0.021 0.000 2.255 45 V HA -0.205 3.915 4.120 -0.000 0.000 0.247 45 V C 2.680 178.764 176.094 -0.016 0.000 1.051 45 V CA 1.923 64.237 62.300 0.024 0.000 1.018 45 V CB -0.821 31.049 31.823 0.077 0.000 0.641 45 V HN 0.451 nan 8.190 nan 0.000 0.445 46 S N -0.445 115.246 115.700 -0.015 0.000 2.377 46 S HA -0.306 4.164 4.470 -0.000 0.000 0.224 46 S C 2.037 176.617 174.600 -0.033 0.000 1.042 46 S CA 1.988 60.176 58.200 -0.020 0.000 1.086 46 S CB -0.475 62.715 63.200 -0.017 0.000 0.995 46 S HN 0.495 nan 8.310 nan 0.000 0.428 47 R N 0.393 120.862 120.500 -0.050 0.000 2.119 47 R HA -0.135 4.205 4.340 -0.000 0.000 0.246 47 R C 2.451 178.718 176.300 -0.055 0.000 1.146 47 R CA 1.746 57.812 56.100 -0.057 0.000 0.962 47 R CB -0.464 29.788 30.300 -0.080 0.000 0.863 47 R HN 0.471 nan 8.270 nan 0.000 0.442 48 M N -0.463 119.098 119.600 -0.064 0.000 2.132 48 M HA -0.160 4.320 4.480 -0.000 0.000 0.263 48 M C 2.229 178.514 176.300 -0.025 0.000 1.065 48 M CA 1.541 56.812 55.300 -0.048 0.000 1.122 48 M CB -0.290 32.283 32.600 -0.045 0.000 1.365 48 M HN 0.187 nan 8.290 nan 0.000 0.411 49 E N 0.811 120.999 120.200 -0.020 0.000 2.031 49 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 49 E C 2.125 178.716 176.600 -0.016 0.000 0.994 49 E CA 1.134 57.525 56.400 -0.015 0.000 0.800 49 E CB -0.078 29.614 29.700 -0.014 0.000 0.752 49 E HN 0.290 nan 8.360 nan 0.000 0.447 50 R N 0.313 120.801 120.500 -0.019 0.000 2.185 50 R HA -0.170 4.170 4.340 -0.000 0.000 0.247 50 R C 0.304 176.594 176.300 -0.017 0.000 1.159 50 R CA 1.783 57.873 56.100 -0.018 0.000 0.988 50 R CB -0.038 30.250 30.300 -0.021 0.000 0.871 50 R HN 0.185 nan 8.270 nan 0.000 0.458 51 D N -0.767 119.622 120.400 -0.019 0.000 2.388 51 D HA 0.127 4.767 4.640 -0.000 0.000 0.221 51 D C 0.299 176.592 176.300 -0.011 0.000 1.133 51 D CA 0.684 54.674 54.000 -0.017 0.000 0.831 51 D CB 0.634 41.421 40.800 -0.022 0.000 0.962 51 D HN 0.410 nan 8.370 nan 0.000 0.502 52 G N 1.590 110.384 108.800 -0.010 0.000 2.371 52 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.299 52 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.299 52 G C 0.772 175.670 174.900 -0.002 0.000 1.014 52 G CA 0.233 45.330 45.100 -0.006 0.000 1.097 52 G HN 0.426 nan 8.290 nan 0.000 0.512 53 L N -1.549 119.673 121.223 -0.002 0.000 2.642 53 L HA 0.454 4.794 4.340 -0.000 0.000 0.233 53 L C 0.899 177.776 176.870 0.011 0.000 1.077 53 L CA 0.469 55.312 54.840 0.006 0.000 0.879 53 L CB 0.125 42.187 42.059 0.006 0.000 1.151 53 L HN 0.513 nan 8.230 nan 0.000 0.495 54 L N -3.237 117.988 121.223 0.002 0.000 2.838 54 L HA 0.596 4.936 4.340 -0.000 0.000 0.266 54 L C -1.220 175.637 176.870 -0.020 0.000 1.040 54 L CA -0.953 53.884 54.840 -0.005 0.000 0.906 54 L CB 1.708 43.771 42.059 0.007 0.000 1.501 54 L HN -0.145 nan 8.230 nan 0.000 0.407 55 R N 0.168 120.642 120.500 -0.043 0.000 2.621 55 R HA 0.796 5.136 4.340 -0.000 0.000 0.284 55 R C -1.572 174.672 176.300 -0.094 0.000 0.998 55 R CA -1.066 55.001 56.100 -0.055 0.000 0.895 55 R CB 2.665 32.934 30.300 -0.051 0.000 1.195 55 R HN 0.482 nan 8.270 nan 0.000 0.450 56 V N 2.968 122.839 119.914 -0.072 0.000 2.368 56 V HA 0.295 4.415 4.120 -0.000 0.000 0.266 56 V C 0.806 176.849 176.094 -0.085 0.000 1.045 56 V CA -0.371 61.877 62.300 -0.086 0.000 0.899 56 V CB 0.737 32.537 31.823 -0.038 0.000 1.006 56 V HN 0.955 nan 8.190 nan 0.000 0.470 57 A N 4.507 127.237 122.820 -0.150 0.000 2.261 57 A HA 0.538 4.858 4.320 -0.000 0.000 0.275 57 A C 1.783 179.379 177.584 0.020 0.000 1.246 57 A CA 0.519 52.518 52.037 -0.064 0.000 0.810 57 A CB -0.419 18.542 19.000 -0.064 0.000 1.168 57 A HN 0.921 nan 8.150 nan 0.000 0.506 58 G N -0.598 108.237 108.800 0.058 0.000 2.421 58 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.216 58 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.216 58 G C 0.758 175.695 174.900 0.061 0.000 1.171 58 G CA 1.437 46.567 45.100 0.050 0.000 0.775 58 G HN 0.906 nan 8.290 nan 0.000 0.543 59 D N -1.239 119.223 120.400 0.103 0.000 2.363 59 D HA 0.075 4.714 4.640 -0.000 0.000 0.226 59 D C 1.379 177.735 176.300 0.094 0.000 1.020 59 D CA -0.001 54.051 54.000 0.086 0.000 0.892 59 D CB -0.050 40.794 40.800 0.073 0.000 0.900 59 D HN 0.388 nan 8.370 nan 0.000 0.531 60 R N -1.258 119.300 120.500 0.097 0.000 3.686 60 R HA -0.162 4.178 4.340 -0.000 0.000 0.474 60 R C -0.116 176.226 176.300 0.071 0.000 0.959 60 R CA 0.856 56.990 56.100 0.057 0.000 1.229 60 R CB -2.803 27.520 30.300 0.040 0.000 1.907 60 R HN 0.679 nan 8.270 nan 0.000 0.511 61 H N 1.701 120.767 119.070 -0.006 0.000 2.607 61 H HA 0.380 4.936 4.556 0.000 0.000 0.367 61 H C 0.070 175.396 175.328 -0.004 0.000 1.181 61 H CA -0.273 55.768 56.048 -0.010 0.000 1.402 61 H CB 0.719 30.472 29.762 -0.016 0.000 1.474 61 H HN 0.089 nan 8.280 nan 0.000 0.596 62 L N 1.941 123.086 121.223 -0.129 0.000 2.292 62 L HA 0.215 4.555 4.340 -0.000 0.000 0.284 62 L C 0.227 176.971 176.870 -0.209 0.000 1.065 62 L CA -0.309 54.431 54.840 -0.166 0.000 0.806 62 L CB 0.858 42.892 42.059 -0.041 0.000 1.175 62 L HN 0.642 nan 8.230 nan 0.000 0.431 63 E N 3.233 123.299 120.200 -0.223 0.000 2.165 63 E HA 0.415 4.765 4.350 -0.000 0.000 0.266 63 E C -1.040 175.532 176.600 -0.048 0.000 0.889 63 E CA -0.443 55.874 56.400 -0.137 0.000 0.756 63 E CB 1.323 30.917 29.700 -0.177 0.000 1.131 63 E HN 0.399 nan 8.360 nan 0.000 0.411 64 L N 3.941 125.163 121.223 -0.001 0.000 2.367 64 L HA 0.256 4.596 4.340 -0.000 0.000 0.275 64 L C 0.987 177.868 176.870 0.019 0.000 1.129 64 L CA -0.369 54.485 54.840 0.023 0.000 0.839 64 L CB 0.615 42.709 42.059 0.058 0.000 1.133 64 L HN 0.675 nan 8.230 nan 0.000 0.453 65 T N -1.412 113.151 114.554 0.015 0.000 2.732 65 T HA 0.037 4.387 4.350 -0.000 0.000 0.287 65 T C 1.028 175.741 174.700 0.022 0.000 0.993 65 T CA -0.417 61.691 62.100 0.013 0.000 0.966 65 T CB 1.195 70.067 68.868 0.007 0.000 1.047 65 T HN 0.655 nan 8.240 nan 0.000 0.527 66 E N 0.585 120.796 120.200 0.019 0.000 2.065 66 E HA -0.220 4.130 4.350 -0.000 0.000 0.201 66 E C 2.104 178.718 176.600 0.023 0.000 1.016 66 E CA 2.070 58.483 56.400 0.022 0.000 0.818 66 E CB -0.324 29.386 29.700 0.016 0.000 0.749 66 E HN 0.761 nan 8.360 nan 0.000 0.453 67 K N -0.862 119.549 120.400 0.018 0.000 2.001 67 K HA -0.096 4.224 4.320 -0.000 0.000 0.208 67 K C 2.215 178.828 176.600 0.020 0.000 1.048 67 K CA 1.436 57.732 56.287 0.016 0.000 0.932 67 K CB -0.713 31.793 32.500 0.010 0.000 0.715 67 K HN 0.263 nan 8.250 nan 0.000 0.437 68 G N 1.298 110.112 108.800 0.023 0.000 2.476 68 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.218 68 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.218 68 G C 1.580 176.507 174.900 0.045 0.000 1.164 68 G CA 1.187 46.306 45.100 0.031 0.000 0.768 68 G HN 0.377 nan 8.290 nan 0.000 0.560 69 R N 0.579 121.112 120.500 0.055 0.000 2.092 69 R HA 0.092 4.432 4.340 -0.000 0.000 0.231 69 R C 2.854 179.189 176.300 0.058 0.000 1.119 69 R CA 1.403 57.553 56.100 0.084 0.000 0.970 69 R CB -0.384 29.971 30.300 0.091 0.000 0.864 69 R HN 0.291 nan 8.270 nan 0.000 0.440 70 A N 1.288 124.130 122.820 0.037 0.000 1.908 70 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 70 A C 2.152 179.736 177.584 0.001 0.000 1.181 70 A CA 1.261 53.311 52.037 0.021 0.000 0.627 70 A CB -0.624 18.386 19.000 0.017 0.000 0.818 70 A HN 0.434 nan 8.150 nan 0.000 0.445 71 L N -0.867 120.357 121.223 0.002 0.000 2.005 71 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 71 L C 3.016 179.864 176.870 -0.037 0.000 1.072 71 L CA 1.340 56.174 54.840 -0.009 0.000 0.744 71 L CB -0.555 41.508 42.059 0.006 0.000 0.895 71 L HN 0.435 nan 8.230 nan 0.000 0.433 72 A N 0.399 123.201 122.820 -0.030 0.000 1.927 72 A HA -0.294 4.026 4.320 -0.000 0.000 0.220 72 A C 2.074 179.500 177.584 -0.264 0.000 1.185 72 A CA 2.293 54.275 52.037 -0.090 0.000 0.639 72 A CB -0.933 18.073 19.000 0.010 0.000 0.820 72 A HN 0.525 nan 8.150 nan 0.000 0.451 73 I N -0.498 119.942 120.570 -0.217 0.000 2.179 73 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 73 I C 3.004 179.016 176.117 -0.175 0.000 1.088 73 I CA 1.006 62.148 61.300 -0.263 0.000 1.357 73 I CB -0.475 37.478 38.000 -0.079 0.000 1.051 73 I HN 0.370 nan 8.210 nan 0.000 0.409 74 A N 0.630 123.391 122.820 -0.098 0.000 1.892 74 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 74 A C 2.448 179.986 177.584 -0.076 0.000 1.188 74 A CA 2.273 54.272 52.037 -0.063 0.000 0.631 74 A CB -1.105 17.873 19.000 -0.036 0.000 0.822 74 A HN 0.259 nan 8.150 nan 0.000 0.447 75 V N -0.825 119.028 119.914 -0.101 0.000 2.261 75 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 75 V C 2.552 178.579 176.094 -0.112 0.000 1.047 75 V CA 2.361 64.594 62.300 -0.112 0.000 1.015 75 V CB -0.703 31.049 31.823 -0.118 0.000 0.642 75 V HN 0.653 nan 8.190 nan 0.000 0.446 76 M N 0.184 119.673 119.600 -0.186 0.000 2.149 76 M HA -0.184 4.296 4.480 -0.000 0.000 0.261 76 M C 2.174 178.456 176.300 -0.031 0.000 1.064 76 M CA 1.844 57.052 55.300 -0.153 0.000 1.102 76 M CB -0.735 31.630 32.600 -0.392 0.000 1.369 76 M HN 0.212 nan 8.290 nan 0.000 0.408 77 R N -0.127 120.338 120.500 -0.059 0.000 2.073 77 R HA -0.175 4.165 4.340 -0.000 0.000 0.234 77 R C 2.040 178.344 176.300 0.007 0.000 1.134 77 R CA 1.967 58.058 56.100 -0.015 0.000 0.952 77 R CB -0.173 30.114 30.300 -0.022 0.000 0.850 77 R HN 0.407 nan 8.270 nan 0.000 0.433 78 K N -0.988 119.414 120.400 0.003 0.000 2.057 78 K HA -0.223 4.097 4.320 -0.000 0.000 0.207 78 K C 2.133 178.750 176.600 0.027 0.000 1.049 78 K CA 1.770 58.067 56.287 0.017 0.000 0.931 78 K CB -0.487 32.016 32.500 0.005 0.000 0.714 78 K HN 0.332 nan 8.250 nan 0.000 0.440 79 H N 1.525 120.555 119.070 -0.066 0.000 2.265 79 H HA -0.102 4.454 4.556 -0.000 0.000 0.295 79 H C 2.013 177.319 175.328 -0.037 0.000 1.084 79 H CA 2.065 58.071 56.048 -0.070 0.000 1.261 79 H CB 0.075 29.786 29.762 -0.085 0.000 1.360 79 H HN 0.037 nan 8.280 nan 0.000 0.487 80 R N -0.333 120.121 120.500 -0.077 0.000 2.092 80 R HA -0.037 4.303 4.340 -0.000 0.000 0.231 80 R C 2.693 178.949 176.300 -0.074 0.000 1.119 80 R CA 1.273 57.314 56.100 -0.098 0.000 0.970 80 R CB -0.226 30.100 30.300 0.042 0.000 0.864 80 R HN 0.343 nan 8.270 nan 0.000 0.440 81 L N 0.074 121.276 121.223 -0.035 0.000 2.131 81 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 81 L C 2.550 179.399 176.870 -0.036 0.000 1.092 81 L CA 1.032 55.864 54.840 -0.014 0.000 0.759 81 L CB -0.447 41.618 42.059 0.011 0.000 0.903 81 L HN 0.275 nan 8.230 nan 0.000 0.435 82 A N 0.036 122.811 122.820 -0.075 0.000 1.855 82 A HA -0.210 4.110 4.320 -0.000 0.000 0.215 82 A C 2.109 179.556 177.584 -0.227 0.000 1.191 82 A CA 1.491 53.456 52.037 -0.121 0.000 0.613 82 A CB -0.467 18.459 19.000 -0.123 0.000 0.829 82 A HN 0.422 nan 8.150 nan 0.000 0.442 83 E N -0.817 119.218 120.200 -0.276 0.000 2.130 83 E HA -0.279 4.071 4.350 -0.000 0.000 0.196 83 E C 2.255 178.801 176.600 -0.090 0.000 0.998 83 E CA 1.398 57.673 56.400 -0.208 0.000 0.806 83 E CB -0.182 29.416 29.700 -0.169 0.000 0.738 83 E HN 0.426 nan 8.360 nan 0.000 0.459 84 R N 1.345 121.810 120.500 -0.058 0.000 2.070 84 R HA -0.145 4.195 4.340 -0.000 0.000 0.233 84 R C 2.221 178.508 176.300 -0.022 0.000 1.137 84 R CA 1.164 57.256 56.100 -0.013 0.000 0.945 84 R CB -0.876 29.424 30.300 -0.000 0.000 0.845 84 R HN 0.226 nan 8.270 nan 0.000 0.430 85 L N 0.216 121.417 121.223 -0.036 0.000 2.083 85 L HA -0.032 4.308 4.340 -0.000 0.000 0.209 85 L C 1.974 178.814 176.870 -0.050 0.000 1.083 85 L CA 1.654 56.483 54.840 -0.019 0.000 0.752 85 L CB -0.455 41.614 42.059 0.017 0.000 0.899 85 L HN 0.290 nan 8.230 nan 0.000 0.433 86 L N -1.859 119.285 121.223 -0.131 0.000 2.017 86 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 86 L C 2.402 179.234 176.870 -0.063 0.000 1.073 86 L CA 1.143 55.887 54.840 -0.161 0.000 0.745 86 L CB -0.639 41.250 42.059 -0.283 0.000 0.894 86 L HN 0.114 nan 8.230 nan 0.000 0.432 87 V N -0.434 119.464 119.914 -0.027 0.000 2.302 87 V HA -0.222 3.898 4.120 -0.000 0.000 0.243 87 V C 2.103 178.207 176.094 0.017 0.000 1.036 87 V CA 1.767 64.082 62.300 0.026 0.000 1.020 87 V CB -0.398 31.472 31.823 0.078 0.000 0.657 87 V HN 0.407 nan 8.190 nan 0.000 0.453 88 D N 0.046 120.452 120.400 0.010 0.000 2.077 88 D HA -0.112 4.528 4.640 -0.000 0.000 0.196 88 D C 2.069 178.374 176.300 0.008 0.000 0.986 88 D CA 1.627 55.632 54.000 0.007 0.000 0.829 88 D CB -0.340 40.464 40.800 0.007 0.000 0.983 88 D HN 0.331 nan 8.370 nan 0.000 0.453 89 V N 1.462 121.383 119.914 0.011 0.000 2.341 89 V HA -0.095 4.025 4.120 -0.000 0.000 0.240 89 V C 2.483 178.589 176.094 0.021 0.000 1.035 89 V CA 0.535 62.846 62.300 0.018 0.000 1.033 89 V CB -0.223 31.616 31.823 0.028 0.000 0.678 89 V HN 0.085 nan 8.190 nan 0.000 0.464 90 I N 1.176 121.759 120.570 0.021 0.000 2.264 90 I HA -0.095 4.075 4.170 -0.000 0.000 0.248 90 I C 1.963 178.092 176.117 0.019 0.000 1.111 90 I CA 1.872 63.189 61.300 0.027 0.000 1.382 90 I CB -1.807 36.203 38.000 0.016 0.000 1.060 90 I HN 0.641 nan 8.210 nan 0.000 0.418 91 G N 1.269 110.075 108.800 0.010 0.000 2.149 91 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.235 91 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.235 91 G C -0.021 174.889 174.900 0.017 0.000 1.018 91 G CA 0.124 45.233 45.100 0.014 0.000 0.728 91 G HN 0.308 nan 8.290 nan 0.000 0.508 92 L N 2.046 123.274 121.223 0.007 0.000 2.349 92 L HA 0.598 4.938 4.340 -0.000 0.000 0.275 92 L C -1.246 175.647 176.870 0.038 0.000 1.115 92 L CA -2.193 52.652 54.840 0.008 0.000 0.820 92 L CB 0.178 42.217 42.059 -0.034 0.000 1.135 92 L HN 0.042 nan 8.230 nan 0.000 0.445 93 P HA -0.161 nan 4.420 nan 0.000 0.264 93 P C 0.100 177.496 177.300 0.161 0.000 1.179 93 P CA 0.240 63.401 63.100 0.101 0.000 0.763 93 P CB 0.276 32.026 31.700 0.084 0.000 0.806 94 W N 3.908 125.200 121.300 -0.013 0.000 2.301 94 W HA -0.227 4.433 4.660 -0.000 0.000 0.325 94 W C 1.975 178.566 176.519 0.119 0.000 1.250 94 W CA 2.326 59.667 57.345 -0.007 0.000 1.261 94 W CB -0.539 28.868 29.460 -0.089 0.000 1.157 94 W HN 0.450 nan 8.180 nan 0.000 0.473 95 E N 0.539 120.884 120.200 0.242 0.000 2.405 95 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 95 E C 0.701 177.335 176.600 0.056 0.000 1.149 95 E CA 1.169 57.634 56.400 0.108 0.000 0.933 95 E CB -0.465 29.330 29.700 0.158 0.000 1.028 95 E HN 0.560 nan 8.360 nan 0.000 0.487 96 E N -0.422 119.806 120.200 0.046 0.000 2.500 96 E HA -0.005 4.345 4.350 -0.000 0.000 0.217 96 E C 1.903 178.481 176.600 -0.037 0.000 0.848 96 E CA 0.621 57.027 56.400 0.010 0.000 1.217 96 E CB 0.732 30.443 29.700 0.017 0.000 1.217 96 E HN 0.197 nan 8.360 nan 0.000 0.573 97 V N -0.233 119.659 119.914 -0.037 0.000 2.427 97 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 97 V C 2.287 178.293 176.094 -0.147 0.000 1.051 97 V CA 2.274 64.507 62.300 -0.111 0.000 1.048 97 V CB -0.756 31.026 31.823 -0.068 0.000 0.666 97 V HN 0.243 nan 8.190 nan 0.000 0.456 98 H N 1.868 120.832 119.070 -0.176 0.000 2.319 98 H HA -0.054 4.502 4.556 0.000 0.000 0.299 98 H C 2.199 177.483 175.328 -0.074 0.000 1.092 98 H CA 2.487 58.420 56.048 -0.191 0.000 1.302 98 H CB -0.569 28.991 29.762 -0.336 0.000 1.373 98 H HN 0.490 nan 8.280 nan 0.000 0.497 99 A N 0.072 122.732 122.820 -0.268 0.000 1.933 99 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 99 A C 2.352 179.827 177.584 -0.181 0.000 1.175 99 A CA 1.877 53.772 52.037 -0.238 0.000 0.628 99 A CB -0.535 18.414 19.000 -0.084 0.000 0.814 99 A HN 0.590 nan 8.150 nan 0.000 0.444 100 E N 0.148 120.233 120.200 -0.192 0.000 2.072 100 E HA 0.019 4.369 4.350 -0.000 0.000 0.190 100 E C 1.944 178.360 176.600 -0.306 0.000 0.982 100 E CA 1.406 57.676 56.400 -0.217 0.000 0.803 100 E CB -0.411 29.082 29.700 -0.346 0.000 0.755 100 E HN 0.447 nan 8.360 nan 0.000 0.453 101 A N -0.207 122.394 122.820 -0.365 0.000 2.014 101 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 101 A C 2.385 179.999 177.584 0.050 0.000 1.163 101 A CA 1.116 52.992 52.037 -0.269 0.000 0.652 101 A CB -1.023 17.706 19.000 -0.453 0.000 0.808 101 A HN 0.506 nan 8.150 nan 0.000 0.449 102 C N -0.912 118.378 119.300 -0.017 0.000 2.449 102 C HA 0.088 4.547 4.460 -0.000 0.000 0.283 102 C C 2.684 177.794 174.990 0.200 0.000 1.453 102 C CA 0.874 59.897 59.018 0.008 0.000 1.779 102 C CB -1.421 26.202 27.740 -0.196 0.000 1.779 102 C HN 0.598 nan 8.230 nan 0.000 0.546 103 R N -1.907 118.733 120.500 0.233 0.000 2.142 103 R HA 0.056 4.396 4.340 -0.000 0.000 0.204 103 R C 1.916 178.477 176.300 0.435 0.000 1.059 103 R CA 0.743 57.067 56.100 0.374 0.000 1.055 103 R CB -0.357 30.120 30.300 0.295 0.000 0.976 103 R HN 0.465 nan 8.270 nan 0.000 0.483 104 W N 2.624 123.950 121.300 0.044 0.000 2.374 104 W HA -0.138 4.522 4.660 0.000 0.000 0.288 104 W C 1.966 178.460 176.519 -0.041 0.000 1.218 104 W CA 1.179 58.529 57.345 0.007 0.000 1.245 104 W CB -0.572 28.877 29.460 -0.018 0.000 1.126 104 W HN 0.280 nan 8.180 nan 0.000 0.545 105 E N -0.512 119.752 120.200 0.106 0.000 2.331 105 E HA -0.235 4.115 4.350 -0.000 0.000 0.199 105 E C 0.962 177.380 176.600 -0.303 0.000 1.008 105 E CA 1.557 57.871 56.400 -0.142 0.000 0.843 105 E CB -0.746 28.795 29.700 -0.265 0.000 0.761 105 E HN 0.403 nan 8.360 nan 0.000 0.507 106 H N 0.152 119.273 119.070 0.085 0.000 2.549 106 H HA 0.158 4.714 4.556 0.000 0.000 0.279 106 H C 1.415 176.754 175.328 0.019 0.000 1.018 106 H CA 0.844 56.917 56.048 0.041 0.000 1.175 106 H CB 1.248 31.030 29.762 0.034 0.000 1.485 106 H HN 0.295 nan 8.280 nan 0.000 0.543 107 V N -3.963 115.998 119.914 0.080 0.000 3.380 107 V HA 0.237 4.357 4.120 -0.000 0.000 0.277 107 V C 0.738 176.822 176.094 -0.016 0.000 1.590 107 V CA -0.251 62.058 62.300 0.015 0.000 1.019 107 V CB 0.341 32.142 31.823 -0.037 0.000 0.828 107 V HN -0.021 nan 8.190 nan 0.000 0.427 108 M N 3.812 123.417 119.600 0.008 0.000 2.268 108 M HA 0.288 4.768 4.480 -0.000 0.000 0.349 108 M C 0.821 177.123 176.300 0.004 0.000 1.485 108 M CA 0.521 55.828 55.300 0.011 0.000 1.094 108 M CB 0.947 33.583 32.600 0.059 0.000 1.843 108 M HN 0.665 nan 8.290 nan 0.000 0.460 109 S N 1.889 117.586 115.700 -0.005 0.000 2.600 109 S HA 0.071 4.541 4.470 -0.000 0.000 0.265 109 S C 0.818 175.420 174.600 0.003 0.000 1.325 109 S CA -0.641 57.556 58.200 -0.004 0.000 1.002 109 S CB 1.105 64.300 63.200 -0.009 0.000 0.921 109 S HN 0.809 nan 8.310 nan 0.000 0.554 110 E N 0.210 120.411 120.200 0.002 0.000 2.268 110 E HA -0.147 4.203 4.350 -0.000 0.000 0.195 110 E C 0.647 177.250 176.600 0.006 0.000 0.995 110 E CA 1.044 57.447 56.400 0.005 0.000 0.836 110 E CB -0.053 29.649 29.700 0.003 0.000 0.763 110 E HN 0.704 nan 8.360 nan 0.000 0.491 111 D N -0.438 119.964 120.400 0.004 0.000 2.103 111 D HA -0.121 4.519 4.640 -0.000 0.000 0.199 111 D C 1.926 178.232 176.300 0.009 0.000 0.978 111 D CA 0.762 54.765 54.000 0.005 0.000 0.829 111 D CB -0.219 40.582 40.800 0.001 0.000 0.981 111 D HN 0.024 nan 8.370 nan 0.000 0.464 112 V N 1.363 121.283 119.914 0.009 0.000 2.469 112 V HA -0.238 3.882 4.120 -0.000 0.000 0.251 112 V C 2.205 178.315 176.094 0.027 0.000 1.064 112 V CA 1.572 63.883 62.300 0.017 0.000 1.066 112 V CB -0.421 31.412 31.823 0.016 0.000 0.667 112 V HN 0.236 nan 8.190 nan 0.000 0.461 113 E N -0.069 120.145 120.200 0.024 0.000 2.012 113 E HA -0.244 4.106 4.350 -0.000 0.000 0.197 113 E C 2.488 179.101 176.600 0.022 0.000 1.007 113 E CA 1.444 57.859 56.400 0.026 0.000 0.816 113 E CB -0.251 29.460 29.700 0.018 0.000 0.762 113 E HN 0.507 nan 8.360 nan 0.000 0.451 114 R N 0.508 121.018 120.500 0.017 0.000 2.133 114 R HA -0.181 4.159 4.340 -0.000 0.000 0.245 114 R C 2.458 178.768 176.300 0.017 0.000 1.137 114 R CA 1.604 57.713 56.100 0.015 0.000 0.947 114 R CB -0.307 30.000 30.300 0.011 0.000 0.865 114 R HN 0.118 nan 8.270 nan 0.000 0.437 115 R N 0.423 120.933 120.500 0.017 0.000 2.152 115 R HA -0.095 4.245 4.340 -0.000 0.000 0.232 115 R C 2.322 178.636 176.300 0.023 0.000 1.117 115 R CA 0.940 57.051 56.100 0.018 0.000 0.981 115 R CB -0.261 30.050 30.300 0.017 0.000 0.870 115 R HN 0.286 nan 8.270 nan 0.000 0.451 116 L N 0.002 121.242 121.223 0.028 0.000 2.156 116 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 116 L C 2.310 179.196 176.870 0.026 0.000 1.095 116 L CA 0.658 55.518 54.840 0.033 0.000 0.770 116 L CB -0.189 41.895 42.059 0.042 0.000 0.914 116 L HN -0.013 nan 8.230 nan 0.000 0.439 117 V N -0.203 119.724 119.914 0.022 0.000 2.287 117 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 117 V C 2.557 178.662 176.094 0.017 0.000 1.053 117 V CA 1.602 63.914 62.300 0.019 0.000 1.027 117 V CB -0.461 31.372 31.823 0.017 0.000 0.646 117 V HN 0.387 nan 8.190 nan 0.000 0.447 118 K N -0.230 120.180 120.400 0.016 0.000 2.097 118 K HA -0.011 4.309 4.320 -0.000 0.000 0.205 118 K C 1.992 178.601 176.600 0.015 0.000 1.050 118 K CA 0.949 57.245 56.287 0.015 0.000 0.938 118 K CB -0.619 31.889 32.500 0.013 0.000 0.718 118 K HN 0.422 nan 8.250 nan 0.000 0.442 119 V N 1.315 121.240 119.914 0.018 0.000 2.809 119 V HA -0.094 4.026 4.120 -0.000 0.000 0.256 119 V C 1.852 177.957 176.094 0.017 0.000 1.080 119 V CA 1.109 63.420 62.300 0.018 0.000 1.102 119 V CB -0.324 31.513 31.823 0.023 0.000 0.705 119 V HN 0.168 nan 8.190 nan 0.000 0.475 120 L N -0.521 120.713 121.223 0.017 0.000 2.728 120 L HA 0.356 4.696 4.340 -0.000 0.000 0.238 120 L C 0.293 177.171 176.870 0.014 0.000 1.143 120 L CA 0.032 54.881 54.840 0.016 0.000 0.937 120 L CB -0.495 41.574 42.059 0.017 0.000 1.225 120 L HN 0.401 nan 8.230 nan 0.000 0.507 121 N N 2.148 120.856 118.700 0.013 0.000 2.753 121 N HA -0.193 4.547 4.740 -0.000 0.000 0.252 121 N C -0.737 174.780 175.510 0.013 0.000 1.071 121 N CA 0.147 53.204 53.050 0.012 0.000 0.690 121 N CB -0.891 37.602 38.487 0.009 0.000 0.906 121 N HN 0.444 nan 8.380 nan 0.000 0.552 122 N N -2.558 116.150 118.700 0.014 0.000 2.714 122 N HA -0.132 4.608 4.740 -0.000 0.000 0.252 122 N C -2.175 173.345 175.510 0.018 0.000 1.014 122 N CA 0.884 53.944 53.050 0.016 0.000 0.735 122 N CB -0.822 37.674 38.487 0.014 0.000 0.924 122 N HN 0.512 nan 8.380 nan 0.000 0.540 123 P HA -0.012 nan 4.420 nan 0.000 0.270 123 P C 0.850 178.166 177.300 0.026 0.000 1.221 123 P CA 0.477 63.590 63.100 0.022 0.000 0.788 123 P CB 0.560 32.273 31.700 0.022 0.000 0.904 124 T N -4.501 110.072 114.554 0.030 0.000 3.087 124 T HA 0.207 4.557 4.350 -0.000 0.000 0.283 124 T C 0.580 175.308 174.700 0.046 0.000 0.956 124 T CA 0.220 62.341 62.100 0.036 0.000 0.894 124 T CB -0.332 68.555 68.868 0.032 0.000 1.160 124 T HN 0.712 nan 8.240 nan 0.000 0.532 125 T N 0.050 114.634 114.554 0.050 0.000 2.812 125 T HA 0.716 5.066 4.350 -0.000 0.000 0.294 125 T C -0.547 174.199 174.700 0.077 0.000 1.159 125 T CA -0.203 61.938 62.100 0.068 0.000 1.008 125 T CB 1.769 70.678 68.868 0.069 0.000 1.289 125 T HN 0.364 nan 8.240 nan 0.000 0.514 126 S N -0.248 115.520 115.700 0.113 0.000 2.722 126 S HA 0.572 5.042 4.470 -0.000 0.000 0.292 126 S C -2.237 172.466 174.600 0.172 0.000 1.135 126 S CA -1.537 56.749 58.200 0.143 0.000 1.003 126 S CB 0.919 64.235 63.200 0.193 0.000 1.067 126 S HN 0.539 nan 8.310 nan 0.000 0.546 127 P HA 0.078 nan 4.420 nan 0.000 0.234 127 P C -0.215 177.065 177.300 -0.034 0.000 1.162 127 P CA 0.918 64.074 63.100 0.093 0.000 0.759 127 P CB -0.241 31.511 31.700 0.085 0.000 0.813 128 F N -2.593 117.462 119.950 0.174 0.000 2.706 128 F HA 0.408 4.935 4.527 -0.000 0.000 0.313 128 F C 1.799 177.676 175.800 0.129 0.000 1.096 128 F CA 0.291 58.396 58.000 0.175 0.000 1.219 128 F CB -0.124 38.868 39.000 -0.013 0.000 1.051 128 F HN -0.047 nan 8.300 nan 0.000 0.568 129 G N 0.562 109.495 108.800 0.222 0.000 2.176 129 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.253 129 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.253 129 G C -0.032 174.947 174.900 0.132 0.000 0.979 129 G CA -0.171 45.017 45.100 0.147 0.000 0.641 129 G HN 0.411 nan 8.290 nan 0.000 0.530 130 N N 2.844 121.637 118.700 0.156 0.000 2.488 130 N HA 0.498 5.238 4.740 -0.000 0.000 0.274 130 N C -2.121 173.457 175.510 0.113 0.000 1.111 130 N CA -0.949 52.177 53.050 0.127 0.000 0.974 130 N CB 1.374 39.941 38.487 0.134 0.000 1.089 130 N HN 0.214 nan 8.380 nan 0.000 0.465 131 P HA 0.038 nan 4.420 nan 0.000 0.271 131 P C -0.484 176.870 177.300 0.090 0.000 1.216 131 P CA 0.141 63.292 63.100 0.085 0.000 0.776 131 P CB 0.836 32.582 31.700 0.077 0.000 0.881 132 I N 5.130 125.743 120.570 0.071 0.000 2.329 132 I HA 0.137 4.307 4.170 -0.000 0.000 0.295 132 I C -1.207 174.943 176.117 0.055 0.000 1.109 132 I CA -2.016 59.319 61.300 0.060 0.000 1.297 132 I CB 0.479 38.505 38.000 0.044 0.000 1.433 132 I HN 0.229 nan 8.210 nan 0.000 0.509 133 P HA 0.030 nan 4.420 nan 0.000 0.275 133 P C 0.755 178.073 177.300 0.030 0.000 1.270 133 P CA 0.023 63.160 63.100 0.061 0.000 0.791 133 P CB 0.501 32.249 31.700 0.079 0.000 1.089 134 G N -0.116 108.704 108.800 0.034 0.000 2.439 134 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.305 134 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.305 134 G C 0.874 175.785 174.900 0.018 0.000 0.966 134 G CA 0.580 45.693 45.100 0.021 0.000 0.890 134 G HN 0.499 nan 8.290 nan 0.000 0.513 135 L N -0.120 121.117 121.223 0.023 0.000 2.141 135 L HA -0.033 4.307 4.340 -0.000 0.000 0.209 135 L C 2.871 179.752 176.870 0.018 0.000 1.094 135 L CA 1.884 56.737 54.840 0.021 0.000 0.763 135 L CB -0.206 41.867 42.059 0.024 0.000 0.908 135 L HN 0.626 nan 8.230 nan 0.000 0.437 136 D N -0.308 120.104 120.400 0.020 0.000 2.137 136 D HA -0.218 4.422 4.640 -0.000 0.000 0.202 136 D C 1.443 177.752 176.300 0.015 0.000 0.970 136 D CA 1.024 55.034 54.000 0.017 0.000 0.837 136 D CB -0.411 40.400 40.800 0.018 0.000 0.981 136 D HN 0.410 nan 8.370 nan 0.000 0.475 137 E N 1.015 121.224 120.200 0.015 0.000 2.472 137 E HA -0.097 4.253 4.350 -0.000 0.000 0.200 137 E C 2.255 178.862 176.600 0.010 0.000 1.046 137 E CA 0.066 56.474 56.400 0.013 0.000 0.871 137 E CB -0.458 29.251 29.700 0.014 0.000 0.806 137 E HN 0.411 nan 8.360 nan 0.000 0.533 138 L N 0.132 121.361 121.223 0.010 0.000 2.168 138 L HA 0.142 4.482 4.340 -0.000 0.000 0.203 138 L C 0.878 177.754 176.870 0.009 0.000 1.078 138 L CA 1.363 56.209 54.840 0.009 0.000 0.780 138 L CB 0.114 42.179 42.059 0.010 0.000 0.939 138 L HN 0.362 nan 8.230 nan 0.000 0.451 139 G N -0.368 108.438 108.800 0.011 0.000 2.398 139 G HA2 0.075 4.035 3.960 -0.000 0.000 0.221 139 G HA3 0.075 4.035 3.960 -0.000 0.000 0.221 139 G C -0.411 174.495 174.900 0.011 0.000 1.112 139 G CA -0.160 44.946 45.100 0.010 0.000 0.823 139 G HN 0.372 nan 8.290 nan 0.000 0.487 140 V N -3.648 116.273 119.914 0.012 0.000 3.877 140 V HA 0.945 5.065 4.120 -0.000 0.000 0.322 140 V C 1.540 177.643 176.094 0.015 0.000 1.776 140 V CA 0.292 62.600 62.300 0.013 0.000 0.895 140 V CB 0.109 31.940 31.823 0.014 0.000 0.948 140 V HN 2.244 nan 8.190 nan 0.000 0.476 151 L N 2.044 123.270 121.223 0.005 0.000 2.543 151 L HA 0.727 5.067 4.340 -0.000 0.000 0.265 151 L C -1.070 175.802 176.870 0.003 0.000 0.945 151 L CA -0.837 54.007 54.840 0.006 0.000 0.869 151 L CB 1.880 43.945 42.059 0.010 0.000 1.294 151 L HN 0.120 nan 8.230 nan 0.000 0.405 152 V N 1.924 121.839 119.914 0.001 0.000 3.155 152 V HA 0.734 4.854 4.120 -0.000 0.000 0.313 152 V C -0.752 175.336 176.094 -0.009 0.000 1.162 152 V CA -1.012 61.284 62.300 -0.006 0.000 1.048 152 V CB 1.986 33.804 31.823 -0.009 0.000 1.092 152 V HN 0.925 nan 8.190 nan 0.000 0.447 153 R N 0.592 121.078 120.500 -0.022 0.000 2.393 153 R HA 0.578 4.918 4.340 -0.000 0.000 0.310 153 R C 0.790 177.057 176.300 -0.055 0.000 0.968 153 R CA -0.740 55.338 56.100 -0.037 0.000 0.867 153 R CB 1.528 31.798 30.300 -0.050 0.000 1.124 153 R HN 0.934 nan 8.270 nan 0.000 0.450 154 L N 2.339 123.533 121.223 -0.047 0.000 2.230 154 L HA -0.292 4.048 4.340 -0.000 0.000 0.217 154 L C 2.065 178.895 176.870 -0.067 0.000 1.090 154 L CA 2.222 57.036 54.840 -0.044 0.000 0.771 154 L CB -0.584 41.458 42.059 -0.028 0.000 0.892 154 L HN 0.836 nan 8.230 nan 0.000 0.438 155 T N -4.152 110.317 114.554 -0.141 0.000 2.942 155 T HA -0.127 4.223 4.350 -0.000 0.000 0.265 155 T C 1.257 175.903 174.700 -0.089 0.000 1.062 155 T CA 0.512 62.515 62.100 -0.162 0.000 1.139 155 T CB -0.210 68.373 68.868 -0.474 0.000 0.883 155 T HN 0.384 nan 8.240 nan 0.000 0.468 156 E N 0.755 120.907 120.200 -0.081 0.000 2.321 156 E HA 0.292 4.642 4.350 -0.000 0.000 0.189 156 E C -0.793 175.791 176.600 -0.027 0.000 1.125 156 E CA -0.330 56.044 56.400 -0.043 0.000 1.005 156 E CB -0.053 29.626 29.700 -0.035 0.000 1.140 156 E HN 0.299 nan 8.360 nan 0.000 0.457 157 L N 2.404 123.612 121.223 -0.025 0.000 2.313 157 L HA 0.314 4.654 4.340 -0.000 0.000 0.283 157 L C -2.148 174.716 176.870 -0.010 0.000 1.013 157 L CA -2.452 52.379 54.840 -0.015 0.000 0.816 157 L CB 0.837 42.888 42.059 -0.012 0.000 1.236 157 L HN -0.084 nan 8.230 nan 0.000 0.419 158 P HA 0.185 nan 4.420 nan 0.000 0.266 158 P C -0.758 176.539 177.300 -0.005 0.000 1.195 158 P CA -0.323 62.773 63.100 -0.007 0.000 0.768 158 P CB 0.913 32.610 31.700 -0.006 0.000 0.838 159 A N 1.906 124.723 122.820 -0.005 0.000 2.250 159 A HA 0.693 5.013 4.320 -0.000 0.000 0.283 159 A C 1.043 178.625 177.584 -0.003 0.000 1.206 159 A CA 0.488 52.523 52.037 -0.004 0.000 0.840 159 A CB -0.398 18.599 19.000 -0.006 0.000 1.220 159 A HN 0.888 nan 8.150 nan 0.000 0.505 160 G N -1.299 107.500 108.800 -0.002 0.000 3.110 160 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.238 160 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.238 160 G C 0.542 175.442 174.900 -0.000 0.000 1.647 160 G CA 0.542 45.642 45.100 -0.001 0.000 1.146 160 G HN 1.873 nan 8.290 nan 0.000 0.545 161 S N 2.624 118.324 115.700 -0.000 0.000 2.554 161 S HA 0.699 5.169 4.470 -0.000 0.000 0.278 161 S C -1.854 172.747 174.600 0.001 0.000 1.242 161 S CA -0.441 57.759 58.200 0.001 0.000 1.051 161 S CB 1.081 64.281 63.200 0.001 0.000 0.986 161 S HN 0.472 nan 8.310 nan 0.000 0.502 162 P HA 0.119 nan 4.420 nan 0.000 0.271 162 P C -1.334 175.968 177.300 0.003 0.000 1.228 162 P CA -0.237 62.865 63.100 0.004 0.000 0.797 162 P CB 0.347 32.050 31.700 0.005 0.000 0.914 163 V N -0.395 119.521 119.914 0.003 0.000 2.851 163 V HA 0.569 4.689 4.120 -0.000 0.000 0.307 163 V C -0.381 175.715 176.094 0.003 0.000 1.129 163 V CA -0.966 61.335 62.300 0.002 0.000 0.932 163 V CB 1.985 33.809 31.823 0.001 0.000 1.024 163 V HN 0.673 nan 8.190 nan 0.000 0.426 164 A N 3.874 126.696 122.820 0.003 0.000 2.328 164 A HA 0.904 5.224 4.320 -0.000 0.000 0.284 164 A C -0.263 177.323 177.584 0.002 0.000 1.160 164 A CA -0.173 51.866 52.037 0.003 0.000 0.818 164 A CB 0.868 19.870 19.000 0.002 0.000 1.087 164 A HN 1.718 nan 8.150 nan 0.000 0.504 165 V N -0.120 119.795 119.914 0.003 0.000 3.202 165 V HA 0.850 4.970 4.120 -0.000 0.000 0.306 165 V C -0.806 175.289 176.094 0.003 0.000 1.283 165 V CA -0.764 61.538 62.300 0.003 0.000 1.065 165 V CB 1.251 33.076 31.823 0.004 0.000 1.079 165 V HN 1.298 nan 8.190 nan 0.000 0.448 166 V N 1.265 121.181 119.914 0.004 0.000 2.443 166 V HA 0.577 4.697 4.120 -0.000 0.000 0.293 166 V C -0.172 175.927 176.094 0.008 0.000 1.021 166 V CA -0.474 61.828 62.300 0.002 0.000 0.848 166 V CB 1.660 33.483 31.823 0.000 0.000 0.998 166 V HN 0.985 nan 8.190 nan 0.000 0.424 167 V N 9.103 129.022 119.914 0.009 0.000 2.539 167 V HA 0.146 4.266 4.120 -0.000 0.000 0.300 167 V C 1.410 177.521 176.094 0.028 0.000 1.019 167 V CA 0.493 62.806 62.300 0.021 0.000 1.160 167 V CB 0.303 32.140 31.823 0.024 0.000 0.901 167 V HN 0.909 nan 8.190 nan 0.000 0.481 168 R N 2.705 123.227 120.500 0.037 0.000 2.164 168 R HA 0.272 4.612 4.340 -0.000 0.000 0.198 168 R C 0.375 176.715 176.300 0.067 0.000 1.028 168 R CA 0.531 56.657 56.100 0.043 0.000 1.083 168 R CB 0.490 30.811 30.300 0.034 0.000 1.026 168 R HN 0.728 nan 8.270 nan 0.000 0.514 169 Q N 0.210 120.055 119.800 0.075 0.000 2.389 169 Q HA 0.513 4.853 4.340 -0.000 0.000 0.277 169 Q C -1.141 174.927 176.000 0.112 0.000 1.082 169 Q CA -0.530 55.333 55.803 0.100 0.000 0.810 169 Q CB 3.087 31.872 28.738 0.079 0.000 1.374 169 Q HN -0.012 nan 8.270 nan 0.000 0.422 170 L N 2.345 123.659 121.223 0.152 0.000 2.462 170 L HA 0.298 4.638 4.340 -0.000 0.000 0.255 170 L C -0.047 176.855 176.870 0.053 0.000 1.076 170 L CA -0.639 54.281 54.840 0.134 0.000 0.920 170 L CB 1.405 43.618 42.059 0.256 0.000 1.214 170 L HN 0.748 nan 8.230 nan 0.000 0.472 171 T N -2.863 111.704 114.554 0.022 0.000 2.906 171 T HA 0.034 4.384 4.350 -0.000 0.000 0.320 171 T C 1.289 175.918 174.700 -0.118 0.000 1.088 171 T CA -0.665 61.427 62.100 -0.013 0.000 1.120 171 T CB 1.238 70.117 68.868 0.019 0.000 1.000 171 T HN 0.408 nan 8.240 nan 0.000 0.550 172 E N 0.985 121.096 120.200 -0.150 0.000 2.172 172 E HA -0.325 4.025 4.350 -0.000 0.000 0.213 172 E C 1.721 178.143 176.600 -0.296 0.000 1.051 172 E CA 2.330 58.545 56.400 -0.309 0.000 0.860 172 E CB -0.864 28.743 29.700 -0.156 0.000 0.755 172 E HN 0.969 nan 8.360 nan 0.000 0.462 173 H N 0.590 119.540 119.070 -0.202 0.000 2.357 173 H HA -0.111 4.445 4.556 -0.000 0.000 0.296 173 H C 2.108 177.332 175.328 -0.174 0.000 1.108 173 H CA 1.896 57.850 56.048 -0.157 0.000 1.273 173 H CB -0.363 29.339 29.762 -0.100 0.000 1.367 173 H HN 0.077 nan 8.280 nan 0.000 0.498 174 V N 0.278 120.054 119.914 -0.229 0.000 2.427 174 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 174 V C 1.938 177.842 176.094 -0.317 0.000 1.051 174 V CA 2.109 64.259 62.300 -0.250 0.000 1.048 174 V CB -0.366 31.394 31.823 -0.105 0.000 0.666 174 V HN 0.574 nan 8.190 nan 0.000 0.456 175 Q N -0.080 119.431 119.800 -0.481 0.000 2.297 175 Q HA -0.132 4.208 4.340 -0.000 0.000 0.208 175 Q C 2.109 177.804 176.000 -0.508 0.000 0.981 175 Q CA 1.448 56.818 55.803 -0.721 0.000 0.876 175 Q CB -0.500 27.410 28.738 -1.379 0.000 0.921 175 Q HN 0.790 nan 8.270 nan 0.000 0.446 176 G N 1.285 109.839 108.800 -0.409 0.000 2.484 176 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.215 176 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.215 176 G C 0.481 175.296 174.900 -0.142 0.000 1.219 176 G CA 0.407 45.394 45.100 -0.190 0.000 0.791 176 G HN 0.267 nan 8.290 nan 0.000 0.550 177 D N 0.819 121.104 120.400 -0.193 0.000 2.359 177 D HA 0.022 4.662 4.640 -0.000 0.000 0.273 177 D C 1.549 177.801 176.300 -0.080 0.000 1.362 177 D CA -0.240 53.687 54.000 -0.122 0.000 1.010 177 D CB 0.074 40.794 40.800 -0.133 0.000 1.090 177 D HN 0.219 nan 8.370 nan 0.000 0.521 178 I N 3.136 123.680 120.570 -0.045 0.000 2.286 178 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 178 I C 1.207 177.327 176.117 0.006 0.000 1.115 178 I CA 1.112 62.402 61.300 -0.016 0.000 1.392 178 I CB 0.249 38.250 38.000 0.002 0.000 1.065 178 I HN 0.293 nan 8.210 nan 0.000 0.418 179 D N 0.694 121.095 120.400 0.002 0.000 2.123 179 D HA -0.223 4.417 4.640 -0.000 0.000 0.196 179 D C 2.015 178.328 176.300 0.021 0.000 0.992 179 D CA 1.471 55.480 54.000 0.014 0.000 0.833 179 D CB -0.227 40.577 40.800 0.007 0.000 0.954 179 D HN 0.351 nan 8.370 nan 0.000 0.455 180 L N 0.794 122.020 121.223 0.005 0.000 2.044 180 L HA -0.044 4.296 4.340 -0.000 0.000 0.205 180 L C 2.107 179.003 176.870 0.044 0.000 1.075 180 L CA 1.093 55.941 54.840 0.013 0.000 0.747 180 L CB -0.571 41.477 42.059 -0.017 0.000 0.903 180 L HN -0.125 nan 8.230 nan 0.000 0.435 181 I N -0.688 119.903 120.570 0.035 0.000 2.567 181 I HA -0.225 3.945 4.170 -0.000 0.000 0.257 181 I C 2.011 178.244 176.117 0.194 0.000 1.184 181 I CA 1.596 62.954 61.300 0.096 0.000 1.451 181 I CB -0.477 37.527 38.000 0.006 0.000 1.089 181 I HN 0.323 nan 8.210 nan 0.000 0.441 182 T N 0.194 114.828 114.554 0.133 0.000 2.809 182 T HA -0.043 4.307 4.350 -0.000 0.000 0.260 182 T C 2.049 176.819 174.700 0.118 0.000 1.039 182 T CA 0.818 63.007 62.100 0.148 0.000 1.141 182 T CB -0.097 68.830 68.868 0.098 0.000 0.869 182 T HN 0.293 nan 8.240 nan 0.000 0.437 183 R N 0.855 121.404 120.500 0.082 0.000 2.083 183 R HA -0.020 4.320 4.340 -0.000 0.000 0.237 183 R C 2.457 178.789 176.300 0.053 0.000 1.137 183 R CA 1.133 57.268 56.100 0.058 0.000 0.951 183 R CB -0.845 29.482 30.300 0.044 0.000 0.851 183 R HN 0.381 nan 8.270 nan 0.000 0.434 184 L N 0.811 122.084 121.223 0.083 0.000 2.079 184 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 184 L C 2.723 179.620 176.870 0.045 0.000 1.081 184 L CA 1.446 56.333 54.840 0.079 0.000 0.752 184 L CB -0.466 41.680 42.059 0.145 0.000 0.896 184 L HN 0.221 nan 8.230 nan 0.000 0.433 185 K N 0.250 120.713 120.400 0.106 0.000 2.001 185 K HA -0.194 4.126 4.320 -0.000 0.000 0.208 185 K C 1.693 178.232 176.600 -0.102 0.000 1.048 185 K CA 1.830 58.099 56.287 -0.030 0.000 0.932 185 K CB -0.002 32.547 32.500 0.081 0.000 0.715 185 K HN 0.191 nan 8.250 nan 0.000 0.437 186 D N 0.328 120.708 120.400 -0.033 0.000 2.149 186 D HA -0.158 4.482 4.640 -0.000 0.000 0.198 186 D C 1.271 177.488 176.300 -0.139 0.000 0.990 186 D CA 1.423 55.402 54.000 -0.036 0.000 0.839 186 D CB -0.114 40.702 40.800 0.026 0.000 0.948 186 D HN 0.349 nan 8.370 nan 0.000 0.460 187 A N -0.631 122.081 122.820 -0.179 0.000 2.337 187 A HA 0.481 4.801 4.320 -0.000 0.000 0.227 187 A C 1.808 179.075 177.584 -0.529 0.000 1.259 187 A CA 0.817 52.637 52.037 -0.362 0.000 0.870 187 A CB -0.440 18.498 19.000 -0.104 0.000 0.927 187 A HN 0.222 nan 8.150 nan 0.000 0.497 188 G N -1.109 107.431 108.800 -0.433 0.000 2.196 188 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.268 188 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.268 188 G C 0.433 175.210 174.900 -0.205 0.000 0.975 188 G CA 0.418 45.317 45.100 -0.336 0.000 0.648 188 G HN 0.911 nan 8.290 nan 0.000 0.538 189 V N 1.786 121.616 119.914 -0.140 0.000 2.399 189 V HA 0.389 4.509 4.120 -0.000 0.000 0.245 189 V C 1.033 177.111 176.094 -0.028 0.000 1.089 189 V CA 0.681 62.947 62.300 -0.057 0.000 1.196 189 V CB -0.252 31.566 31.823 -0.008 0.000 1.221 189 V HN 1.264 nan 8.190 nan 0.000 0.482 190 V N 3.153 123.028 119.914 -0.064 0.000 3.165 190 V HA 0.756 4.876 4.120 -0.000 0.000 0.309 190 V C -2.973 173.100 176.094 -0.034 0.000 1.267 190 V CA -2.988 59.278 62.300 -0.058 0.000 1.067 190 V CB 2.296 33.956 31.823 -0.271 0.000 1.082 190 V HN 0.407 nan 8.190 nan 0.000 0.451 191 P HA 0.163 nan 4.420 nan 0.000 0.265 191 P C -0.556 176.725 177.300 -0.032 0.000 1.187 191 P CA 0.762 63.863 63.100 0.001 0.000 0.766 191 P CB -0.105 31.606 31.700 0.018 0.000 0.820 192 N N -0.157 118.534 118.700 -0.016 0.000 2.681 192 N HA -0.151 4.589 4.740 -0.000 0.000 0.259 192 N C -0.771 174.717 175.510 -0.035 0.000 1.066 192 N CA 1.309 54.345 53.050 -0.023 0.000 0.717 192 N CB -1.330 37.140 38.487 -0.028 0.000 0.885 192 N HN 0.536 nan 8.380 nan 0.000 0.547 193 A N 1.169 123.972 122.820 -0.029 0.000 2.429 193 A HA 0.552 4.872 4.320 -0.000 0.000 0.289 193 A C 0.134 177.706 177.584 -0.019 0.000 1.043 193 A CA -0.694 51.322 52.037 -0.035 0.000 0.722 193 A CB 1.454 20.421 19.000 -0.054 0.000 1.243 193 A HN 0.278 nan 8.150 nan 0.000 0.415 194 R N 0.937 121.428 120.500 -0.015 0.000 2.389 194 R HA 0.537 4.877 4.340 -0.000 0.000 0.295 194 R C -0.777 175.521 176.300 -0.004 0.000 1.075 194 R CA 0.132 56.229 56.100 -0.006 0.000 1.005 194 R CB 1.244 31.541 30.300 -0.004 0.000 0.987 194 R HN 0.588 nan 8.270 nan 0.000 0.452 195 V N 1.996 121.910 119.914 -0.000 0.000 3.204 195 V HA 0.378 4.498 4.120 -0.000 0.000 0.298 195 V C -1.065 175.032 176.094 0.006 0.000 1.328 195 V CA -0.534 61.769 62.300 0.004 0.000 1.035 195 V CB 2.835 34.658 31.823 0.000 0.000 1.095 195 V HN 0.951 nan 8.190 nan 0.000 0.442 196 T N 1.609 116.168 114.554 0.009 0.000 2.855 196 T HA 0.841 5.191 4.350 -0.000 0.000 0.281 196 T C -0.603 174.102 174.700 0.009 0.000 1.007 196 T CA -0.344 61.761 62.100 0.008 0.000 1.009 196 T CB 1.463 70.336 68.868 0.008 0.000 0.983 196 T HN 1.584 nan 8.240 nan 0.000 0.455 197 V N -0.380 119.538 119.914 0.008 0.000 2.789 197 V HA 0.844 4.964 4.120 -0.000 0.000 0.311 197 V C -0.759 175.339 176.094 0.007 0.000 1.073 197 V CA -0.991 61.314 62.300 0.008 0.000 0.921 197 V CB 1.583 33.411 31.823 0.007 0.000 1.009 197 V HN 1.199 nan 8.190 nan 0.000 0.426 198 E N 1.634 121.840 120.200 0.009 0.000 2.292 198 E HA 0.490 4.840 4.350 -0.000 0.000 0.272 198 E C -0.893 175.713 176.600 0.009 0.000 0.881 198 E CA -0.655 55.749 56.400 0.007 0.000 0.754 198 E CB 2.330 32.035 29.700 0.007 0.000 1.201 198 E HN 0.834 nan 8.360 nan 0.000 0.425 199 T N 2.976 117.534 114.554 0.007 0.000 2.817 199 T HA 0.052 4.402 4.350 -0.000 0.000 0.295 199 T C 0.193 174.898 174.700 0.009 0.000 0.958 199 T CA 0.300 62.406 62.100 0.009 0.000 1.157 199 T CB 0.906 69.776 68.868 0.004 0.000 0.898 199 T HN 0.387 nan 8.240 nan 0.000 0.536 200 T N 3.979 118.542 114.554 0.014 0.000 2.788 200 T HA 0.212 4.562 4.350 -0.000 0.000 0.287 200 T C -1.135 173.570 174.700 0.007 0.000 1.007 200 T CA -1.837 60.270 62.100 0.013 0.000 1.005 200 T CB 0.577 69.457 68.868 0.020 0.000 1.012 200 T HN 0.294 nan 8.240 nan 0.000 0.530 201 P HA 0.059 nan 4.420 nan 0.000 0.215 201 P C 0.789 178.085 177.300 -0.007 0.000 1.157 201 P CA 0.646 63.745 63.100 -0.002 0.000 0.868 201 P CB -0.063 31.637 31.700 -0.000 0.000 0.788 202 G N -1.050 107.750 108.800 0.000 0.000 3.455 202 G HA2 0.324 4.284 3.960 -0.000 0.000 0.250 202 G HA3 0.324 4.284 3.960 -0.000 0.000 0.250 202 G C 1.078 175.974 174.900 -0.006 0.000 1.071 202 G CA 0.163 45.261 45.100 -0.004 0.000 1.812 202 G HN 0.392 nan 8.290 nan 0.000 0.643 203 G N -0.498 108.285 108.800 -0.028 0.000 2.230 203 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.270 203 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.270 203 G C 1.028 175.967 174.900 0.066 0.000 0.987 203 G CA 0.824 45.898 45.100 -0.043 0.000 0.664 203 G HN 1.099 nan 8.290 nan 0.000 0.539 204 G N -1.726 107.114 108.800 0.066 0.000 2.489 204 G HA2 0.606 4.566 3.960 -0.000 0.000 0.271 204 G HA3 0.606 4.566 3.960 -0.000 0.000 0.271 204 G C -0.566 174.370 174.900 0.059 0.000 1.427 204 G CA 0.251 45.402 45.100 0.085 0.000 1.057 204 G HN 1.096 nan 8.290 nan 0.000 0.532 205 V N -1.051 118.891 119.914 0.046 0.000 2.891 205 V HA 0.449 4.568 4.120 -0.000 0.000 0.304 205 V C -0.604 175.506 176.094 0.026 0.000 1.171 205 V CA -0.684 61.635 62.300 0.030 0.000 0.943 205 V CB 2.235 34.073 31.823 0.025 0.000 1.037 205 V HN 0.811 nan 8.190 nan 0.000 0.427 206 T N 5.703 120.269 114.554 0.020 0.000 2.770 206 T HA 0.659 5.009 4.350 -0.000 0.000 0.283 206 T C -0.286 174.424 174.700 0.017 0.000 0.988 206 T CA -0.169 61.942 62.100 0.019 0.000 0.957 206 T CB 0.871 69.749 68.868 0.017 0.000 0.930 206 T HN 0.406 nan 8.240 nan 0.000 0.443 207 I N 3.037 123.618 120.570 0.019 0.000 2.331 207 I HA 0.375 4.545 4.170 -0.000 0.000 0.292 207 I C -0.282 175.846 176.117 0.019 0.000 0.998 207 I CA -1.001 60.309 61.300 0.017 0.000 1.267 207 I CB 1.439 39.449 38.000 0.016 0.000 1.386 207 I HN 0.253 nan 8.210 nan 0.000 0.476 208 V N 7.634 127.559 119.914 0.019 0.000 2.311 208 V HA 0.317 4.437 4.120 -0.000 0.000 0.275 208 V C -0.068 176.043 176.094 0.028 0.000 1.022 208 V CA -0.451 61.864 62.300 0.023 0.000 0.830 208 V CB 0.891 32.725 31.823 0.019 0.000 1.012 208 V HN 0.416 nan 8.190 nan 0.000 0.452 209 I N 8.116 128.711 120.570 0.042 0.000 2.304 209 I HA 0.340 4.510 4.170 -0.000 0.000 0.291 209 I C -1.892 174.283 176.117 0.096 0.000 1.018 209 I CA -2.299 59.037 61.300 0.059 0.000 1.260 209 I CB 1.207 39.240 38.000 0.055 0.000 1.390 209 I HN 0.414 nan 8.210 nan 0.000 0.475 210 P HA 0.132 nan 4.420 nan 0.000 0.264 210 P C 0.822 178.177 177.300 0.092 0.000 1.236 210 P CA 0.607 63.744 63.100 0.062 0.000 0.811 210 P CB 0.691 32.414 31.700 0.039 0.000 0.840 211 G N 3.076 111.898 108.800 0.037 0.000 2.541 211 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.201 211 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.201 211 G C -0.214 174.528 174.900 -0.263 0.000 1.026 211 G CA -0.422 44.611 45.100 -0.111 0.000 0.687 211 G HN 0.627 nan 8.290 nan 0.000 0.492 212 H N 1.250 120.315 119.070 -0.008 0.000 2.670 212 H HA 0.685 5.241 4.556 -0.000 0.000 0.361 212 H C 0.102 175.429 175.328 -0.001 0.000 1.169 212 H CA -0.818 55.227 56.048 -0.005 0.000 1.198 212 H CB 0.807 30.565 29.762 -0.007 0.000 1.700 212 H HN 0.158 nan 8.280 nan 0.000 0.542 213 E N 1.136 121.409 120.200 0.121 0.000 2.485 213 E HA -0.090 4.260 4.350 -0.000 0.000 0.266 213 E C 0.046 176.686 176.600 0.066 0.000 1.090 213 E CA 0.249 56.691 56.400 0.069 0.000 0.987 213 E CB 0.500 30.233 29.700 0.056 0.000 0.974 213 E HN 0.472 nan 8.360 nan 0.000 0.455 214 N N 0.070 118.796 118.700 0.044 0.000 2.424 214 N HA 0.200 4.940 4.740 -0.000 0.000 0.257 214 N C -0.743 174.787 175.510 0.033 0.000 1.250 214 N CA -0.242 52.830 53.050 0.036 0.000 0.946 214 N CB 1.216 39.720 38.487 0.027 0.000 1.175 214 N HN 0.168 nan 8.380 nan 0.000 0.477 215 V N 0.706 120.637 119.914 0.028 0.000 2.612 215 V HA 0.388 4.508 4.120 -0.000 0.000 0.301 215 V C -0.940 175.169 176.094 0.024 0.000 1.059 215 V CA -0.375 61.941 62.300 0.026 0.000 0.886 215 V CB 1.622 33.460 31.823 0.025 0.000 1.007 215 V HN 0.652 nan 8.190 nan 0.000 0.426 216 T N 8.291 122.859 114.554 0.024 0.000 2.794 216 T HA 0.643 4.993 4.350 -0.000 0.000 0.280 216 T C -0.450 174.267 174.700 0.027 0.000 0.987 216 T CA -0.282 61.833 62.100 0.025 0.000 0.993 216 T CB 1.172 70.055 68.868 0.025 0.000 0.939 216 T HN 0.563 nan 8.240 nan 0.000 0.449 217 L N 4.656 125.897 121.223 0.030 0.000 2.325 217 L HA 0.496 4.836 4.340 -0.000 0.000 0.278 217 L C -2.320 174.578 176.870 0.048 0.000 1.023 217 L CA -2.490 52.370 54.840 0.033 0.000 0.811 217 L CB 1.548 43.624 42.059 0.029 0.000 1.249 217 L HN 0.334 nan 8.230 nan 0.000 0.431 218 P HA 0.063 nan 4.420 nan 0.000 0.274 218 P C 0.263 177.633 177.300 0.117 0.000 1.246 218 P CA -0.284 62.866 63.100 0.083 0.000 0.795 218 P CB 0.551 32.295 31.700 0.074 0.000 1.006 219 H N 1.766 120.872 119.070 0.060 0.000 2.321 219 H HA -0.255 4.301 4.556 -0.000 0.000 0.295 219 H C 1.672 177.100 175.328 0.165 0.000 1.102 219 H CA 2.722 58.822 56.048 0.087 0.000 1.266 219 H CB -0.291 29.524 29.762 0.088 0.000 1.363 219 H HN 0.590 nan 8.280 nan 0.000 0.492 220 E N -0.510 119.701 120.200 0.019 0.000 2.038 220 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 220 E C 2.061 178.704 176.600 0.070 0.000 1.000 220 E CA 1.630 58.023 56.400 -0.012 0.000 0.803 220 E CB -0.293 29.442 29.700 0.059 0.000 0.750 220 E HN 0.336 nan 8.360 nan 0.000 0.448 221 M N 0.916 120.571 119.600 0.091 0.000 2.159 221 M HA -0.026 4.454 4.480 -0.000 0.000 0.263 221 M C 2.468 178.803 176.300 0.059 0.000 1.063 221 M CA 1.627 56.979 55.300 0.087 0.000 1.110 221 M CB -1.204 31.415 32.600 0.032 0.000 1.374 221 M HN 0.393 nan 8.290 nan 0.000 0.411 222 A N -0.741 122.092 122.820 0.021 0.000 1.908 222 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 222 A C 1.987 179.546 177.584 -0.042 0.000 1.181 222 A CA 1.493 53.520 52.037 -0.017 0.000 0.627 222 A CB -1.182 17.798 19.000 -0.034 0.000 0.818 222 A HN 0.511 nan 8.150 nan 0.000 0.445 223 H N -0.692 118.297 119.070 -0.134 0.000 2.518 223 H HA -0.064 4.492 4.556 0.000 0.000 0.294 223 H C 1.797 177.088 175.328 -0.061 0.000 1.083 223 H CA 1.243 57.213 56.048 -0.130 0.000 1.264 223 H CB 0.004 29.642 29.762 -0.207 0.000 1.370 223 H HN 0.510 nan 8.280 nan 0.000 0.560 224 A N 0.598 123.472 122.820 0.089 0.000 2.460 224 A HA 0.316 4.636 4.320 -0.000 0.000 0.258 224 A C 0.277 177.889 177.584 0.047 0.000 1.300 224 A CA -0.093 51.988 52.037 0.074 0.000 0.913 224 A CB 0.446 19.519 19.000 0.121 0.000 1.031 224 A HN 0.017 nan 8.150 nan 0.000 0.512 225 V N 0.972 120.905 119.914 0.031 0.000 2.443 225 V HA 0.273 4.393 4.120 -0.000 0.000 0.293 225 V C -0.431 175.675 176.094 0.020 0.000 1.021 225 V CA -0.726 61.593 62.300 0.032 0.000 0.848 225 V CB 1.611 33.452 31.823 0.030 0.000 0.998 225 V HN 0.374 nan 8.190 nan 0.000 0.424 226 K N 3.662 124.080 120.400 0.030 0.000 2.159 226 K HA 0.819 5.139 4.320 -0.000 0.000 0.266 226 K C -0.529 176.086 176.600 0.024 0.000 0.975 226 K CA -0.529 55.771 56.287 0.021 0.000 0.865 226 K CB 2.254 34.770 32.500 0.026 0.000 1.087 226 K HN 0.609 nan 8.250 nan 0.000 0.446 227 V N -1.321 118.601 119.914 0.014 0.000 3.156 227 V HA 0.533 4.653 4.120 -0.000 0.000 0.311 227 V C -1.055 175.045 176.094 0.010 0.000 1.208 227 V CA -0.989 61.319 62.300 0.014 0.000 1.063 227 V CB 1.936 33.765 31.823 0.010 0.000 1.098 227 V HN 0.848 nan 8.190 nan 0.000 0.452 228 E N 0.418 120.623 120.200 0.009 0.000 2.191 228 E HA 0.392 4.742 4.350 -0.000 0.000 0.263 228 E C -0.820 175.783 176.600 0.004 0.000 0.881 228 E CA -0.760 55.644 56.400 0.007 0.000 0.757 228 E CB 1.711 31.416 29.700 0.008 0.000 1.147 228 E HN 0.685 nan 8.360 nan 0.000 0.414 229 K N 3.034 123.436 120.400 0.003 0.000 2.250 229 K HA 0.145 4.465 4.320 -0.000 0.000 0.277 229 K C -0.738 175.863 176.600 0.002 0.000 1.091 229 K CA 0.152 56.440 56.287 0.001 0.000 1.046 229 K CB 0.375 32.875 32.500 0.000 0.000 0.982 229 K HN 0.237 nan 8.250 nan 0.000 0.429 230 V N 0.000 119.915 119.914 0.002 0.000 2.409 230 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 230 V CA 0.000 62.301 62.300 0.001 0.000 1.235 230 V CB 0.000 31.824 31.823 0.001 0.000 1.184 230 V HN 0.000 nan 8.190 nan 0.000 0.556