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 2cgh_1_A DATA FIRST_RESID 8 DATA SEQUENCE RPPLDERSLR DQLIGAGSGW RQLDVVAQTG STNADLLARA ASGADIDGVV DATA SEQUENCE LIAEHQTXXX XXXXXXXXXT ARAQIILSVG VRVVDVPVQA WGWLSLAAGL DATA SEQUENCE AVLDSVAPLI AVPPAETGLK WPNDVLARGG KLAGILAEVA QPFVVLGVGL DATA SEQUENCE NVTQXXXXXX XXATSLLDLG VAAPDRNRIA SRLLRELEAR IIQWRNANPQ DATA SEQUENCE LAADYRARSL TIGSRVRVEL PGGQDVVGIA RDIDDQGRLC LDVGGRTVVV DATA SEQUENCE SAGDVVHL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.291 176.300 -0.015 0.000 0.893 8 R CA 0.000 56.091 56.100 -0.016 0.000 0.921 8 R CB 0.000 30.290 30.300 -0.016 0.000 0.687 9 P HA 0.174 nan 4.420 nan 0.000 0.269 9 P C -2.341 174.951 177.300 -0.014 0.000 1.215 9 P CA -1.082 62.010 63.100 -0.013 0.000 0.780 9 P CB 0.090 31.783 31.700 -0.011 0.000 0.898 10 P HA 0.207 nan 4.420 nan 0.000 0.278 10 P C -0.529 176.761 177.300 -0.017 0.000 1.258 10 P CA -0.354 62.737 63.100 -0.015 0.000 0.811 10 P CB 0.795 32.486 31.700 -0.015 0.000 1.063 11 L N 1.065 122.277 121.223 -0.020 0.000 2.439 11 L HA 0.178 4.518 4.340 0.000 0.000 0.269 11 L C 0.983 177.839 176.870 -0.024 0.000 1.179 11 L CA 0.131 54.957 54.840 -0.024 0.000 0.828 11 L CB -0.036 42.003 42.059 -0.032 0.000 1.106 11 L HN 0.368 nan 8.230 nan 0.000 0.467 12 D N 2.181 122.567 120.400 -0.024 0.000 2.485 12 D HA 0.034 4.674 4.640 0.000 0.000 0.229 12 D C 0.843 177.128 176.300 -0.025 0.000 1.101 12 D CA -0.201 53.786 54.000 -0.021 0.000 0.906 12 D CB 0.879 41.670 40.800 -0.016 0.000 1.019 12 D HN 0.603 nan 8.370 nan 0.000 0.516 13 E N 2.216 122.400 120.200 -0.027 0.000 2.097 13 E HA -0.284 4.066 4.350 0.000 0.000 0.196 13 E C 1.681 178.265 176.600 -0.026 0.000 1.000 13 E CA 0.894 57.275 56.400 -0.032 0.000 0.804 13 E CB 0.407 30.089 29.700 -0.031 0.000 0.740 13 E HN 0.186 nan 8.360 nan 0.000 0.454 14 R N -0.212 120.278 120.500 -0.018 0.000 2.075 14 R HA -0.064 4.276 4.340 0.000 0.000 0.232 14 R C 2.540 178.835 176.300 -0.010 0.000 1.126 14 R CA 1.603 57.696 56.100 -0.012 0.000 0.963 14 R CB -1.195 29.100 30.300 -0.009 0.000 0.858 14 R HN 0.386 nan 8.270 nan 0.000 0.435 15 S N 0.092 115.785 115.700 -0.011 0.000 2.368 15 S HA -0.030 4.440 4.470 0.000 0.000 0.225 15 S C 2.024 176.618 174.600 -0.010 0.000 1.030 15 S CA 1.705 59.901 58.200 -0.008 0.000 0.999 15 S CB -0.319 62.876 63.200 -0.009 0.000 0.844 15 S HN 0.523 nan 8.310 nan 0.000 0.459 16 L N 0.745 121.955 121.223 -0.021 0.000 2.046 16 L HA -0.103 4.237 4.340 0.000 0.000 0.208 16 L C 2.963 179.819 176.870 -0.023 0.000 1.077 16 L CA 1.470 56.291 54.840 -0.033 0.000 0.747 16 L CB -0.508 41.515 42.059 -0.059 0.000 0.896 16 L HN 0.283 nan 8.230 nan 0.000 0.432 17 R N -0.030 120.458 120.500 -0.019 0.000 2.080 17 R HA -0.173 4.167 4.340 0.000 0.000 0.236 17 R C 1.981 178.291 176.300 0.016 0.000 1.137 17 R CA 1.739 57.838 56.100 -0.002 0.000 0.943 17 R CB -0.483 29.814 30.300 -0.004 0.000 0.846 17 R HN 0.341 nan 8.270 nan 0.000 0.431 18 D N 0.564 120.971 120.400 0.012 0.000 2.133 18 D HA -0.182 4.458 4.640 0.000 0.000 0.195 18 D C 1.964 178.280 176.300 0.027 0.000 0.997 18 D CA 1.361 55.371 54.000 0.017 0.000 0.840 18 D CB -0.151 40.656 40.800 0.011 0.000 0.947 18 D HN 0.350 nan 8.370 nan 0.000 0.452 19 Q N -0.676 119.139 119.800 0.026 0.000 2.187 19 Q HA 0.072 4.412 4.340 0.000 0.000 0.199 19 Q C 2.076 178.115 176.000 0.066 0.000 0.957 19 Q CA 0.600 56.425 55.803 0.037 0.000 0.857 19 Q CB 0.284 29.038 28.738 0.027 0.000 0.929 19 Q HN 0.301 nan 8.270 nan 0.000 0.453 20 L N -0.429 120.840 121.223 0.077 0.000 2.609 20 L HA 0.252 4.592 4.340 0.000 0.000 0.230 20 L C 0.383 177.377 176.870 0.207 0.000 1.087 20 L CA -0.119 54.816 54.840 0.158 0.000 0.874 20 L CB 0.695 42.816 42.059 0.103 0.000 1.114 20 L HN 0.047 nan 8.230 nan 0.000 0.488 21 I N 0.341 120.989 120.570 0.129 0.000 2.336 21 I HA 0.611 4.781 4.170 0.000 0.000 0.292 21 I C 0.212 176.377 176.117 0.079 0.000 0.991 21 I CA -0.384 60.989 61.300 0.121 0.000 1.227 21 I CB 1.482 39.536 38.000 0.090 0.000 1.366 21 I HN -0.020 nan 8.210 nan 0.000 0.466 22 G N 3.053 111.894 108.800 0.068 0.000 2.519 22 G HA2 0.452 4.412 3.960 0.000 0.000 0.292 22 G HA3 0.452 4.412 3.960 0.000 0.000 0.292 22 G C 0.147 175.064 174.900 0.029 0.000 1.507 22 G CA -0.074 45.052 45.100 0.043 0.000 0.806 22 G HN 0.700 nan 8.290 nan 0.000 0.523 23 A N 0.034 122.866 122.820 0.020 0.000 1.887 23 A HA -0.043 4.277 4.320 0.000 0.000 0.225 23 A C 2.437 180.022 177.584 0.003 0.000 1.464 23 A CA 3.457 55.501 52.037 0.011 0.000 0.717 23 A CB -1.130 17.875 19.000 0.009 0.000 0.848 23 A HN 2.130 nan 8.150 nan 0.000 0.477 24 G N -1.464 107.335 108.800 -0.002 0.000 3.141 24 G HA2 0.345 4.305 3.960 0.000 0.000 0.218 24 G HA3 0.345 4.305 3.960 0.000 0.000 0.218 24 G C 0.613 175.493 174.900 -0.033 0.000 1.170 24 G CA 0.959 46.049 45.100 -0.016 0.000 0.769 24 G HN 0.696 nan 8.290 nan 0.000 0.546 25 S N -0.642 115.044 115.700 -0.024 0.000 2.585 25 S HA 0.434 4.904 4.470 0.000 0.000 0.273 25 S C 1.779 176.303 174.600 -0.127 0.000 1.339 25 S CA 0.230 58.399 58.200 -0.051 0.000 1.028 25 S CB 1.322 64.539 63.200 0.029 0.000 0.906 25 S HN 0.177 nan 8.310 nan 0.000 0.528 26 G N 2.233 110.846 108.800 -0.312 0.000 2.551 26 G HA2 0.049 4.009 3.960 0.000 0.000 0.216 26 G HA3 0.049 4.009 3.960 0.000 0.000 0.216 26 G C -0.027 174.642 174.900 -0.385 0.000 1.137 26 G CA -0.424 44.409 45.100 -0.445 0.000 0.798 26 G HN 0.729 nan 8.290 nan 0.000 0.536 27 W N 0.217 121.523 121.300 0.010 0.000 2.316 27 W HA 0.590 5.250 4.660 0.000 0.000 0.311 27 W C 1.252 177.771 176.519 -0.001 0.000 1.217 27 W CA -1.194 56.152 57.345 0.001 0.000 1.199 27 W CB 1.082 30.541 29.460 -0.003 0.000 1.202 27 W HN -0.149 nan 8.180 nan 0.000 0.528 28 R N 1.021 121.672 120.500 0.252 0.000 2.250 28 R HA 0.091 4.431 4.340 0.000 0.000 0.194 28 R C 0.124 176.485 176.300 0.101 0.000 0.927 28 R CA 0.230 56.409 56.100 0.131 0.000 1.052 28 R CB 0.771 31.124 30.300 0.090 0.000 1.055 28 R HN 0.530 nan 8.270 nan 0.000 0.537 29 Q N 0.626 120.489 119.800 0.105 0.000 2.353 29 Q HA 0.475 4.815 4.340 0.000 0.000 0.275 29 Q C -2.120 173.883 176.000 0.005 0.000 1.029 29 Q CA -0.572 55.256 55.803 0.041 0.000 0.848 29 Q CB 2.285 31.034 28.738 0.018 0.000 1.390 29 Q HN 0.088 nan 8.270 nan 0.000 0.401 30 L N 2.927 124.134 121.223 -0.027 0.000 2.464 30 L HA 0.667 5.007 4.340 0.000 0.000 0.266 30 L C -2.037 174.795 176.870 -0.064 0.000 0.965 30 L CA -0.290 54.504 54.840 -0.077 0.000 0.833 30 L CB 2.025 44.020 42.059 -0.107 0.000 1.296 30 L HN 0.737 nan 8.230 nan 0.000 0.405 31 D N 3.981 124.335 120.400 -0.076 0.000 2.819 31 D HA 0.458 5.098 4.640 0.000 0.000 0.232 31 D C -1.223 175.037 176.300 -0.067 0.000 1.160 31 D CA -0.259 53.706 54.000 -0.060 0.000 0.858 31 D CB 3.201 43.972 40.800 -0.049 0.000 1.610 31 D HN 0.206 nan 8.370 nan 0.000 0.481 32 V N 1.422 121.304 119.914 -0.053 0.000 2.459 32 V HA 0.429 4.549 4.120 0.000 0.000 0.295 32 V C 0.257 176.329 176.094 -0.036 0.000 1.029 32 V CA -0.777 61.493 62.300 -0.049 0.000 0.874 32 V CB 1.710 33.507 31.823 -0.043 0.000 0.985 32 V HN 0.447 nan 8.190 nan 0.000 0.438 33 V N 2.116 122.010 119.914 -0.033 0.000 2.715 33 V HA 0.872 4.992 4.120 0.000 0.000 0.310 33 V C 0.939 177.027 176.094 -0.011 0.000 1.054 33 V CA 0.130 62.416 62.300 -0.023 0.000 0.928 33 V CB 1.454 33.262 31.823 -0.026 0.000 1.007 33 V HN 0.863 nan 8.190 nan 0.000 0.437 34 A N 2.370 125.188 122.820 -0.003 0.000 1.877 34 A HA 0.368 4.688 4.320 0.000 0.000 0.216 34 A C 1.349 178.956 177.584 0.038 0.000 1.186 34 A CA 2.370 54.414 52.037 0.012 0.000 0.620 34 A CB -0.579 18.425 19.000 0.008 0.000 0.822 34 A HN 1.954 nan 8.150 nan 0.000 0.443 35 Q N -2.455 117.362 119.800 0.028 0.000 2.391 35 Q HA 0.623 4.963 4.340 0.000 0.000 0.279 35 Q C -0.641 175.357 176.000 -0.005 0.000 1.028 35 Q CA 0.002 55.827 55.803 0.036 0.000 0.836 35 Q CB 1.089 29.872 28.738 0.075 0.000 1.414 35 Q HN 0.899 nan 8.270 nan 0.000 0.397 36 T N -1.446 113.088 114.554 -0.034 0.000 2.731 36 T HA 0.697 5.047 4.350 0.000 0.000 0.300 36 T C 1.071 175.729 174.700 -0.071 0.000 1.283 36 T CA 0.894 62.968 62.100 -0.044 0.000 1.005 36 T CB 1.194 70.035 68.868 -0.045 0.000 1.420 36 T HN 1.335 nan 8.240 nan 0.000 0.503 37 G N 0.563 109.325 108.800 -0.063 0.000 2.395 37 G HA2 0.316 4.277 3.960 0.000 0.000 0.214 37 G HA3 0.316 4.277 3.960 0.000 0.000 0.214 37 G C 0.460 175.311 174.900 -0.082 0.000 1.177 37 G CA 0.916 45.973 45.100 -0.072 0.000 0.794 37 G HN 1.082 nan 8.290 nan 0.000 0.532 38 S N -1.220 114.439 115.700 -0.069 0.000 2.626 38 S HA 0.362 4.832 4.470 0.000 0.000 0.275 38 S C 1.004 175.567 174.600 -0.061 0.000 1.175 38 S CA 0.477 58.637 58.200 -0.067 0.000 0.982 38 S CB 1.030 64.197 63.200 -0.056 0.000 1.093 38 S HN 0.390 nan 8.310 nan 0.000 0.472 39 T N 3.135 117.649 114.554 -0.065 0.000 2.821 39 T HA -0.086 4.264 4.350 0.000 0.000 0.267 39 T C 1.494 176.157 174.700 -0.061 0.000 1.046 39 T CA 1.546 63.608 62.100 -0.064 0.000 1.139 39 T CB -0.609 68.217 68.868 -0.070 0.000 0.871 39 T HN 0.533 nan 8.240 nan 0.000 0.454 40 N N 2.276 120.941 118.700 -0.058 0.000 2.084 40 N HA 0.080 4.820 4.740 0.000 0.000 0.190 40 N C 2.254 177.737 175.510 -0.045 0.000 1.030 40 N CA 1.652 54.670 53.050 -0.052 0.000 0.849 40 N CB -0.908 37.551 38.487 -0.048 0.000 1.012 40 N HN 0.591 nan 8.380 nan 0.000 0.423 41 A N 0.890 123.685 122.820 -0.042 0.000 1.908 41 A HA -0.183 4.137 4.320 0.000 0.000 0.218 41 A C 1.695 179.258 177.584 -0.036 0.000 1.181 41 A CA 1.929 53.945 52.037 -0.034 0.000 0.627 41 A CB -0.588 18.392 19.000 -0.034 0.000 0.818 41 A HN 0.220 nan 8.150 nan 0.000 0.445 42 D N 0.006 120.380 120.400 -0.043 0.000 2.117 42 D HA -0.089 4.551 4.640 0.000 0.000 0.198 42 D C 1.974 178.243 176.300 -0.052 0.000 0.982 42 D CA 0.945 54.918 54.000 -0.044 0.000 0.828 42 D CB -0.390 40.381 40.800 -0.048 0.000 0.967 42 D HN 0.445 nan 8.370 nan 0.000 0.464 43 L N 0.264 121.450 121.223 -0.063 0.000 2.093 43 L HA -0.104 4.236 4.340 0.000 0.000 0.208 43 L C 2.541 179.364 176.870 -0.078 0.000 1.085 43 L CA 0.537 55.327 54.840 -0.083 0.000 0.755 43 L CB -0.309 41.694 42.059 -0.094 0.000 0.904 43 L HN 0.043 nan 8.230 nan 0.000 0.435 44 L N -0.307 120.886 121.223 -0.050 0.000 2.017 44 L HA -0.209 4.131 4.340 0.000 0.000 0.208 44 L C 2.857 179.717 176.870 -0.016 0.000 1.073 44 L CA 1.368 56.194 54.840 -0.024 0.000 0.745 44 L CB -0.657 41.395 42.059 -0.012 0.000 0.894 44 L HN 0.232 nan 8.230 nan 0.000 0.432 45 A N -0.198 122.609 122.820 -0.022 0.000 1.972 45 A HA -0.202 4.118 4.320 0.000 0.000 0.219 45 A C 2.336 179.908 177.584 -0.019 0.000 1.169 45 A CA 1.427 53.455 52.037 -0.015 0.000 0.635 45 A CB -0.452 18.537 19.000 -0.017 0.000 0.810 45 A HN 0.302 nan 8.150 nan 0.000 0.446 46 R N -0.476 120.001 120.500 -0.038 0.000 2.096 46 R HA -0.061 4.279 4.340 0.000 0.000 0.235 46 R C 2.443 178.717 176.300 -0.045 0.000 1.127 46 R CA 1.247 57.319 56.100 -0.047 0.000 0.968 46 R CB -0.411 29.846 30.300 -0.072 0.000 0.861 46 R HN 0.522 nan 8.270 nan 0.000 0.440 47 A N 0.910 123.699 122.820 -0.052 0.000 1.873 47 A HA -0.090 4.230 4.320 0.000 0.000 0.215 47 A C 2.334 179.956 177.584 0.064 0.000 1.186 47 A CA 1.598 53.632 52.037 -0.005 0.000 0.616 47 A CB -0.808 18.209 19.000 0.027 0.000 0.823 47 A HN 0.389 nan 8.150 nan 0.000 0.442 48 A N 0.242 123.088 122.820 0.044 0.000 2.024 48 A HA -0.084 4.236 4.320 0.000 0.000 0.220 48 A C 2.314 179.920 177.584 0.036 0.000 1.164 48 A CA 2.211 54.275 52.037 0.045 0.000 0.643 48 A CB -0.793 18.224 19.000 0.029 0.000 0.806 48 A HN 1.060 nan 8.150 nan 0.000 0.451 49 S N -2.499 113.216 115.700 0.024 0.000 2.593 49 S HA 0.406 4.876 4.470 0.000 0.000 0.217 49 S C 1.271 175.887 174.600 0.026 0.000 0.966 49 S CA 0.990 59.202 58.200 0.019 0.000 0.914 49 S CB -0.017 63.187 63.200 0.006 0.000 0.776 49 S HN 1.863 nan 8.310 nan 0.000 0.523 50 G N 0.306 109.132 108.800 0.043 0.000 2.184 50 G HA2 0.002 3.963 3.960 0.000 0.000 0.206 50 G HA3 0.002 3.963 3.960 0.000 0.000 0.206 50 G C 0.178 175.114 174.900 0.060 0.000 0.995 50 G CA -0.267 44.868 45.100 0.059 0.000 0.651 50 G HN 1.158 nan 8.290 nan 0.000 0.511 51 A N 0.265 123.101 122.820 0.028 0.000 2.388 51 A HA 0.554 4.874 4.320 0.000 0.000 0.257 51 A C 0.252 177.832 177.584 -0.007 0.000 1.095 51 A CA 0.477 52.514 52.037 0.000 0.000 0.791 51 A CB 0.521 19.496 19.000 -0.041 0.000 1.029 51 A HN 0.504 nan 8.150 nan 0.000 0.489 52 D N 1.837 122.248 120.400 0.017 0.000 2.338 52 D HA 0.199 4.839 4.640 0.000 0.000 0.255 52 D C 0.796 176.975 176.300 -0.201 0.000 1.237 52 D CA -0.142 53.881 54.000 0.037 0.000 0.883 52 D CB 0.159 41.032 40.800 0.122 0.000 1.087 52 D HN 0.424 nan 8.370 nan 0.000 0.485 53 I N 0.066 120.230 120.570 -0.676 0.000 3.956 53 I HA 0.293 4.463 4.170 0.000 0.000 0.333 53 I C 0.412 176.311 176.117 -0.363 0.000 1.302 53 I CA -0.618 60.351 61.300 -0.551 0.000 1.122 53 I CB -0.014 37.609 38.000 -0.628 0.000 1.013 53 I HN 0.078 nan 8.210 nan 0.000 0.405 54 D N 2.734 123.013 120.400 -0.200 0.000 2.487 54 D HA 0.227 4.867 4.640 0.000 0.000 0.243 54 D C 1.509 177.850 176.300 0.069 0.000 1.154 54 D CA 1.715 55.754 54.000 0.066 0.000 0.876 54 D CB 0.578 41.512 40.800 0.223 0.000 1.161 54 D HN 0.544 nan 8.370 nan 0.000 0.478 55 G N 2.487 111.364 108.800 0.128 0.000 2.153 55 G HA2 -0.220 3.740 3.960 0.000 0.000 0.252 55 G HA3 -0.220 3.740 3.960 0.000 0.000 0.252 55 G C 0.214 175.328 174.900 0.358 0.000 0.994 55 G CA 0.316 45.569 45.100 0.254 0.000 0.698 55 G HN 0.553 nan 8.290 nan 0.000 0.521 56 V N 0.347 120.369 119.914 0.179 0.000 2.439 56 V HA 0.597 4.717 4.120 0.000 0.000 0.282 56 V C 0.555 176.649 176.094 0.000 0.000 1.039 56 V CA -0.674 61.665 62.300 0.066 0.000 0.913 56 V CB 1.863 33.665 31.823 -0.035 0.000 0.983 56 V HN 0.244 nan 8.190 nan 0.000 0.460 57 V N 6.133 125.988 119.914 -0.098 0.000 2.448 57 V HA 0.508 4.628 4.120 0.000 0.000 0.295 57 V C -0.566 175.429 176.094 -0.165 0.000 1.025 57 V CA -0.619 61.539 62.300 -0.236 0.000 0.859 57 V CB 1.681 33.245 31.823 -0.432 0.000 0.988 57 V HN 0.640 nan 8.190 nan 0.000 0.431 58 L N 7.058 128.191 121.223 -0.149 0.000 2.343 58 L HA 0.677 5.017 4.340 0.000 0.000 0.278 58 L C -0.746 176.055 176.870 -0.114 0.000 0.996 58 L CA 0.114 54.886 54.840 -0.113 0.000 0.831 58 L CB 1.203 43.208 42.059 -0.090 0.000 1.232 58 L HN 0.555 nan 8.230 nan 0.000 0.413 59 I N 4.633 125.140 120.570 -0.104 0.000 2.404 59 I HA 0.739 4.909 4.170 0.000 0.000 0.293 59 I C -0.018 176.061 176.117 -0.064 0.000 0.992 59 I CA -0.713 60.532 61.300 -0.091 0.000 1.149 59 I CB 1.905 39.848 38.000 -0.096 0.000 1.315 59 I HN 0.750 nan 8.210 nan 0.000 0.446 60 A N 4.971 127.759 122.820 -0.054 0.000 2.331 60 A HA 0.450 4.770 4.320 0.000 0.000 0.320 60 A C 0.690 178.267 177.584 -0.012 0.000 1.138 60 A CA -0.545 51.471 52.037 -0.034 0.000 0.790 60 A CB 0.937 19.910 19.000 -0.045 0.000 1.206 60 A HN 0.772 nan 8.150 nan 0.000 0.470 61 E N 0.469 120.675 120.200 0.009 0.000 2.204 61 E HA -0.119 4.231 4.350 0.000 0.000 0.194 61 E C -0.164 176.499 176.600 0.104 0.000 0.989 61 E CA 1.328 57.749 56.400 0.034 0.000 0.824 61 E CB -0.002 29.714 29.700 0.026 0.000 0.756 61 E HN 0.736 nan 8.360 nan 0.000 0.477 62 H N -0.764 118.289 119.070 -0.029 0.000 3.029 62 H HA 0.264 4.820 4.556 0.000 0.000 0.358 62 H C -1.318 173.994 175.328 -0.027 0.000 1.129 62 H CA -0.478 55.554 56.048 -0.026 0.000 1.230 62 H CB 0.981 30.729 29.762 -0.022 0.000 1.827 62 H HN -0.233 nan 8.280 nan 0.000 0.530 63 Q N 2.774 122.281 119.800 -0.488 0.000 2.293 63 Q HA 0.369 4.709 4.340 0.000 0.000 0.261 63 Q C -0.102 175.534 176.000 -0.608 0.000 0.960 63 Q CA -0.928 54.633 55.803 -0.403 0.000 0.882 63 Q CB 1.953 30.558 28.738 -0.222 0.000 1.275 63 Q HN 0.841 nan 8.270 nan 0.000 0.445 78 A N 2.726 125.427 122.820 -0.198 0.000 2.565 78 A HA 0.510 4.831 4.320 0.000 0.000 0.237 78 A C 1.331 178.897 177.584 -0.029 0.000 1.053 78 A CA 0.442 52.410 52.037 -0.115 0.000 0.755 78 A CB -0.448 18.387 19.000 -0.275 0.000 0.980 78 A HN 1.133 nan 8.150 nan 0.000 0.506 79 R N -0.103 120.406 120.500 0.016 0.000 3.994 79 R HA -0.285 4.055 4.340 0.000 0.000 0.403 79 R C 1.049 177.350 176.300 0.002 0.000 1.126 79 R CA 1.052 57.154 56.100 0.003 0.000 1.143 79 R CB -2.260 28.032 30.300 -0.014 0.000 1.695 79 R HN 1.121 nan 8.270 nan 0.000 0.555 80 A N 0.333 123.160 122.820 0.012 0.000 2.218 80 A HA 0.091 4.411 4.320 0.000 0.000 0.209 80 A C 0.836 178.425 177.584 0.008 0.000 1.168 80 A CA 0.598 52.639 52.037 0.007 0.000 0.804 80 A CB 0.301 19.308 19.000 0.011 0.000 0.834 80 A HN 0.378 nan 8.150 nan 0.000 0.482 81 Q N -1.640 118.167 119.800 0.011 0.000 2.668 81 Q HA 0.688 5.028 4.340 0.000 0.000 0.298 81 Q C -1.546 174.450 176.000 -0.006 0.000 1.071 81 Q CA -0.751 55.053 55.803 0.002 0.000 0.789 81 Q CB 1.941 30.680 28.738 0.002 0.000 1.497 81 Q HN 0.318 nan 8.270 nan 0.000 0.460 82 I N 1.456 122.017 120.570 -0.015 0.000 2.406 82 I HA 0.416 4.586 4.170 0.000 0.000 0.290 82 I C -0.995 175.102 176.117 -0.033 0.000 0.999 82 I CA -0.327 60.958 61.300 -0.026 0.000 1.124 82 I CB 1.288 39.269 38.000 -0.031 0.000 1.289 82 I HN 0.331 nan 8.210 nan 0.000 0.441 83 I N 8.076 128.622 120.570 -0.040 0.000 2.439 83 I HA 0.461 4.632 4.170 0.000 0.000 0.285 83 I C -1.052 175.027 176.117 -0.064 0.000 1.021 83 I CA -0.662 60.608 61.300 -0.049 0.000 1.091 83 I CB 1.559 39.531 38.000 -0.047 0.000 1.242 83 I HN 0.347 nan 8.210 nan 0.000 0.439 84 L N 3.174 124.353 121.223 -0.073 0.000 2.568 84 L HA 0.836 5.177 4.340 0.000 0.000 0.257 84 L C -0.908 175.908 176.870 -0.091 0.000 1.024 84 L CA -0.430 54.353 54.840 -0.094 0.000 0.854 84 L CB 2.141 44.127 42.059 -0.122 0.000 1.460 84 L HN 0.321 nan 8.230 nan 0.000 0.409 85 S N 0.052 115.691 115.700 -0.102 0.000 2.549 85 S HA 0.907 5.377 4.470 0.000 0.000 0.280 85 S C -0.816 173.720 174.600 -0.106 0.000 1.109 85 S CA -0.326 57.820 58.200 -0.089 0.000 0.905 85 S CB 2.077 65.231 63.200 -0.077 0.000 1.081 85 S HN 1.257 nan 8.310 nan 0.000 0.477 86 V N -0.347 119.526 119.914 -0.069 0.000 2.823 86 V HA 1.027 5.148 4.120 0.000 0.000 0.312 86 V C 0.165 176.266 176.094 0.012 0.000 1.072 86 V CA -0.722 61.567 62.300 -0.019 0.000 0.937 86 V CB 1.363 33.222 31.823 0.060 0.000 1.013 86 V HN 0.939 nan 8.190 nan 0.000 0.430 87 G N 1.883 110.695 108.800 0.020 0.000 2.377 87 G HA2 0.605 4.565 3.960 0.000 0.000 0.299 87 G HA3 0.605 4.565 3.960 0.000 0.000 0.299 87 G C -0.937 173.995 174.900 0.053 0.000 1.150 87 G CA -0.601 44.478 45.100 -0.034 0.000 0.847 87 G HN 1.235 nan 8.290 nan 0.000 0.501 88 V N 2.268 122.220 119.914 0.064 0.000 2.569 88 V HA 0.397 4.517 4.120 0.000 0.000 0.301 88 V C 0.197 176.417 176.094 0.210 0.000 1.044 88 V CA -1.015 61.340 62.300 0.092 0.000 0.874 88 V CB 1.583 33.373 31.823 -0.055 0.000 1.002 88 V HN 0.884 nan 8.190 nan 0.000 0.424 89 R N 2.923 123.585 120.500 0.270 0.000 2.347 89 R HA 0.396 4.736 4.340 0.000 0.000 0.304 89 R C 0.671 176.984 176.300 0.023 0.000 1.072 89 R CA 0.153 56.345 56.100 0.154 0.000 0.980 89 R CB 1.210 31.578 30.300 0.114 0.000 0.986 89 R HN 0.746 nan 8.270 nan 0.000 0.448 90 V N 1.782 121.588 119.914 -0.180 0.000 3.604 90 V HA 0.083 4.204 4.120 0.000 0.000 0.277 90 V C 1.334 177.366 176.094 -0.104 0.000 1.399 90 V CA 0.290 62.431 62.300 -0.265 0.000 1.034 90 V CB 0.519 31.672 31.823 -1.117 0.000 0.824 90 V HN 0.574 nan 8.190 nan 0.000 0.439 91 V N 3.404 123.283 119.914 -0.059 0.000 2.759 91 V HA -0.182 3.938 4.120 0.000 0.000 0.256 91 V C 2.326 178.517 176.094 0.161 0.000 1.080 91 V CA 2.690 65.077 62.300 0.145 0.000 1.101 91 V CB -0.435 31.400 31.823 0.020 0.000 0.698 91 V HN 0.896 nan 8.190 nan 0.000 0.477 92 D N -0.471 119.977 120.400 0.079 0.000 2.347 92 D HA -0.032 4.608 4.640 0.000 0.000 0.215 92 D C 0.711 177.040 176.300 0.049 0.000 0.976 92 D CA 0.369 54.397 54.000 0.046 0.000 0.884 92 D CB -0.052 40.749 40.800 0.002 0.000 0.915 92 D HN 0.407 nan 8.370 nan 0.000 0.526 93 V N 1.829 121.823 119.914 0.134 0.000 2.483 93 V HA 0.272 4.392 4.120 0.000 0.000 0.295 93 V C -2.213 174.054 176.094 0.289 0.000 1.035 93 V CA -1.913 60.435 62.300 0.080 0.000 0.896 93 V CB 1.699 33.429 31.823 -0.154 0.000 0.986 93 V HN -0.108 nan 8.190 nan 0.000 0.447 94 P HA -0.003 nan 4.420 nan 0.000 0.263 94 P C 1.017 178.256 177.300 -0.101 0.000 1.175 94 P CA 0.267 63.376 63.100 0.015 0.000 0.761 94 P CB 0.513 32.196 31.700 -0.029 0.000 0.794 95 V N 3.432 123.103 119.914 -0.406 0.000 2.490 95 V HA -0.268 3.852 4.120 0.000 0.000 0.250 95 V C 2.358 178.039 176.094 -0.688 0.000 1.061 95 V CA 2.300 63.903 62.300 -1.162 0.000 1.064 95 V CB -1.324 29.939 31.823 -0.935 0.000 0.670 95 V HN 0.692 nan 8.190 nan 0.000 0.461 96 Q N 0.914 120.550 119.800 -0.274 0.000 2.369 96 Q HA -0.032 4.308 4.340 0.000 0.000 0.206 96 Q C 1.848 177.898 176.000 0.084 0.000 0.963 96 Q CA 1.525 57.277 55.803 -0.085 0.000 0.894 96 Q CB -0.292 28.424 28.738 -0.037 0.000 0.965 96 Q HN 0.541 nan 8.270 nan 0.000 0.475 97 A N -0.195 122.723 122.820 0.164 0.000 2.218 97 A HA 0.019 4.339 4.320 0.000 0.000 0.209 97 A C 0.919 178.988 177.584 0.809 0.000 1.168 97 A CA -0.111 52.187 52.037 0.434 0.000 0.804 97 A CB -0.565 18.597 19.000 0.271 0.000 0.834 97 A HN 0.546 nan 8.150 nan 0.000 0.482 98 W N 0.161 121.714 121.300 0.421 0.000 2.465 98 W HA 0.051 4.711 4.660 0.000 0.000 0.268 98 W C 2.177 178.811 176.519 0.192 0.000 1.242 98 W CA 0.264 57.846 57.345 0.394 0.000 1.248 98 W CB -1.259 28.345 29.460 0.241 0.000 1.118 98 W HN 0.403 nan 8.180 nan 0.000 0.587 99 G N -1.181 107.846 108.800 0.377 0.000 2.498 99 G HA2 -0.256 3.704 3.960 0.000 0.000 0.219 99 G HA3 -0.256 3.704 3.960 0.000 0.000 0.219 99 G C 1.155 176.066 174.900 0.017 0.000 1.119 99 G CA 0.309 45.492 45.100 0.139 0.000 0.766 99 G HN 0.258 nan 8.290 nan 0.000 0.552 100 W N 0.305 121.697 121.300 0.154 0.000 2.800 100 W HA 0.276 4.936 4.660 0.000 0.000 0.249 100 W C 2.255 178.696 176.519 -0.130 0.000 1.294 100 W CA -0.239 57.153 57.345 0.079 0.000 1.402 100 W CB 0.054 29.690 29.460 0.293 0.000 1.126 100 W HN 0.101 nan 8.180 nan 0.000 0.652 101 L N -0.846 120.275 121.223 -0.169 0.000 2.046 101 L HA -0.253 4.087 4.340 0.000 0.000 0.208 101 L C 2.479 179.243 176.870 -0.177 0.000 1.077 101 L CA 1.308 55.907 54.840 -0.401 0.000 0.747 101 L CB -0.893 40.794 42.059 -0.619 0.000 0.896 101 L HN -0.195 nan 8.230 nan 0.000 0.432 102 S N -0.094 115.518 115.700 -0.147 0.000 2.382 102 S HA -0.118 4.352 4.470 0.000 0.000 0.228 102 S C 1.927 176.480 174.600 -0.079 0.000 1.027 102 S CA 1.092 59.219 58.200 -0.121 0.000 0.991 102 S CB -0.226 62.879 63.200 -0.158 0.000 0.823 102 S HN 0.281 nan 8.310 nan 0.000 0.469 103 L N 1.115 122.262 121.223 -0.128 0.000 2.017 103 L HA -0.128 4.212 4.340 0.000 0.000 0.208 103 L C 2.862 179.856 176.870 0.208 0.000 1.073 103 L CA 1.305 56.091 54.840 -0.091 0.000 0.745 103 L CB -0.960 40.678 42.059 -0.701 0.000 0.894 103 L HN 0.314 nan 8.230 nan 0.000 0.432 104 A N 0.359 123.317 122.820 0.229 0.000 1.908 104 A HA -0.211 4.109 4.320 0.000 0.000 0.218 104 A C 2.546 180.230 177.584 0.167 0.000 1.181 104 A CA 2.008 54.195 52.037 0.251 0.000 0.627 104 A CB -0.692 18.419 19.000 0.185 0.000 0.818 104 A HN 0.432 nan 8.150 nan 0.000 0.445 105 A N -0.645 122.229 122.820 0.089 0.000 1.898 105 A HA 0.171 4.491 4.320 0.000 0.000 0.216 105 A C 2.419 180.053 177.584 0.084 0.000 1.181 105 A CA 1.835 53.911 52.037 0.066 0.000 0.620 105 A CB -1.353 17.655 19.000 0.013 0.000 0.819 105 A HN 0.729 nan 8.150 nan 0.000 0.442 106 G N -0.044 108.818 108.800 0.103 0.000 2.421 106 G HA2 -0.170 3.791 3.960 0.000 0.000 0.216 106 G HA3 -0.170 3.791 3.960 0.000 0.000 0.216 106 G C 1.490 176.464 174.900 0.123 0.000 1.171 106 G CA 1.234 46.399 45.100 0.108 0.000 0.775 106 G HN 0.482 nan 8.290 nan 0.000 0.543 107 L N 1.523 122.863 121.223 0.194 0.000 2.012 107 L HA 0.071 4.411 4.340 0.000 0.000 0.210 107 L C 3.075 180.017 176.870 0.119 0.000 1.073 107 L CA 2.262 57.202 54.840 0.166 0.000 0.748 107 L CB -0.855 41.365 42.059 0.269 0.000 0.891 107 L HN 0.248 nan 8.230 nan 0.000 0.431 108 A N -1.178 121.717 122.820 0.124 0.000 1.908 108 A HA -0.173 4.147 4.320 0.000 0.000 0.218 108 A C 2.279 179.908 177.584 0.076 0.000 1.181 108 A CA 2.167 54.265 52.037 0.102 0.000 0.627 108 A CB -1.165 17.902 19.000 0.112 0.000 0.818 108 A HN 0.329 nan 8.150 nan 0.000 0.445 109 V N -0.363 119.590 119.914 0.065 0.000 2.295 109 V HA -0.232 3.888 4.120 0.000 0.000 0.246 109 V C 2.493 178.609 176.094 0.037 0.000 1.049 109 V CA 1.970 64.296 62.300 0.043 0.000 1.024 109 V CB -0.813 31.028 31.823 0.031 0.000 0.648 109 V HN 0.598 nan 8.190 nan 0.000 0.447 110 L N 0.421 121.667 121.223 0.040 0.000 2.042 110 L HA -0.191 4.149 4.340 0.000 0.000 0.210 110 L C 2.036 178.924 176.870 0.031 0.000 1.076 110 L CA 2.139 56.997 54.840 0.029 0.000 0.749 110 L CB -0.926 41.147 42.059 0.024 0.000 0.893 110 L HN 0.292 nan 8.230 nan 0.000 0.432 111 D N -1.021 119.404 120.400 0.042 0.000 2.178 111 D HA -0.148 4.492 4.640 0.000 0.000 0.201 111 D C 2.451 178.774 176.300 0.037 0.000 0.980 111 D CA 1.369 55.394 54.000 0.042 0.000 0.842 111 D CB -0.081 40.752 40.800 0.055 0.000 0.948 111 D HN 0.589 nan 8.370 nan 0.000 0.472 112 S N -0.107 115.617 115.700 0.039 0.000 2.383 112 S HA -0.125 4.345 4.470 0.000 0.000 0.227 112 S C 2.034 176.648 174.600 0.023 0.000 1.026 112 S CA 1.533 59.753 58.200 0.033 0.000 0.981 112 S CB -0.327 62.894 63.200 0.035 0.000 0.818 112 S HN 0.205 nan 8.310 nan 0.000 0.472 113 V N -1.807 118.120 119.914 0.021 0.000 3.523 113 V HA 0.608 4.728 4.120 0.000 0.000 0.255 113 V C 2.532 178.635 176.094 0.014 0.000 1.226 113 V CA 0.398 62.706 62.300 0.015 0.000 1.092 113 V CB -0.897 30.932 31.823 0.011 0.000 0.817 113 V HN 0.462 nan 8.190 nan 0.000 0.458 114 A N 1.726 124.555 122.820 0.016 0.000 1.927 114 A HA -0.117 4.203 4.320 0.000 0.000 0.220 114 A C 0.633 178.225 177.584 0.012 0.000 1.185 114 A CA 2.639 54.684 52.037 0.014 0.000 0.639 114 A CB -2.072 16.936 19.000 0.015 0.000 0.820 114 A HN 0.634 nan 8.150 nan 0.000 0.451 115 P HA -0.035 nan 4.420 nan 0.000 0.226 115 P C 0.995 178.302 177.300 0.010 0.000 1.153 115 P CA 0.676 63.783 63.100 0.012 0.000 0.777 115 P CB -0.063 31.645 31.700 0.014 0.000 0.794 116 L N -1.207 120.022 121.223 0.010 0.000 2.446 116 L HA 0.155 4.495 4.340 0.000 0.000 0.219 116 L C 1.356 178.230 176.870 0.006 0.000 1.116 116 L CA -0.025 54.820 54.840 0.008 0.000 0.844 116 L CB -0.453 41.610 42.059 0.007 0.000 0.970 116 L HN -0.010 nan 8.230 nan 0.000 0.457 117 I N -2.474 118.100 120.570 0.007 0.000 2.498 117 I HA 0.579 4.749 4.170 0.000 0.000 0.301 117 I C 0.329 176.450 176.117 0.006 0.000 0.984 117 I CA -0.786 60.517 61.300 0.006 0.000 1.204 117 I CB 1.698 39.702 38.000 0.006 0.000 1.362 117 I HN -0.188 nan 8.210 nan 0.000 0.471 118 A N 6.255 129.078 122.820 0.005 0.000 3.258 118 A HA 0.561 4.881 4.320 0.000 0.000 0.275 118 A C 0.068 177.655 177.584 0.005 0.000 1.452 118 A CA -0.235 51.805 52.037 0.005 0.000 1.120 118 A CB -0.924 18.078 19.000 0.004 0.000 1.107 118 A HN 0.881 nan 8.150 nan 0.000 0.651 119 V N -2.746 117.171 119.914 0.006 0.000 2.971 119 V HA 0.755 4.875 4.120 0.000 0.000 0.309 119 V C -3.057 173.041 176.094 0.006 0.000 1.130 119 V CA -2.389 59.914 62.300 0.006 0.000 0.964 119 V CB 1.873 33.700 31.823 0.007 0.000 1.029 119 V HN 0.274 nan 8.190 nan 0.000 0.427 120 P HA 0.314 nan 4.420 nan 0.000 0.268 120 P C -2.307 174.997 177.300 0.005 0.000 1.204 120 P CA -1.168 61.935 63.100 0.005 0.000 0.768 120 P CB 0.496 32.199 31.700 0.005 0.000 0.842 121 P HA -0.269 nan 4.420 nan 0.000 0.216 121 P C 1.494 178.795 177.300 0.003 0.000 1.154 121 P CA 2.319 65.422 63.100 0.005 0.000 0.865 121 P CB -0.463 31.240 31.700 0.005 0.000 0.789 122 A N -0.662 122.159 122.820 0.003 0.000 2.054 122 A HA -0.329 3.991 4.320 0.000 0.000 0.225 122 A C 2.057 179.641 177.584 0.001 0.000 1.209 122 A CA 3.116 55.153 52.037 0.001 0.000 0.678 122 A CB -1.367 17.634 19.000 0.002 0.000 0.823 122 A HN 0.386 nan 8.150 nan 0.000 0.484 123 E N -2.864 117.339 120.200 0.005 0.000 2.655 123 E HA 0.359 4.709 4.350 0.000 0.000 0.212 123 E C 0.667 177.274 176.600 0.013 0.000 0.927 123 E CA 0.934 57.339 56.400 0.009 0.000 1.406 123 E CB -0.261 29.444 29.700 0.008 0.000 1.385 123 E HN 1.139 nan 8.360 nan 0.000 0.748 124 T N -3.578 110.982 114.554 0.010 0.000 2.916 124 T HA 0.838 5.188 4.350 0.000 0.000 0.292 124 T C 0.605 175.310 174.700 0.007 0.000 1.064 124 T CA -0.139 61.968 62.100 0.012 0.000 1.011 124 T CB 1.961 70.834 68.868 0.009 0.000 1.152 124 T HN 1.358 nan 8.240 nan 0.000 0.510 125 G N 0.176 108.980 108.800 0.008 0.000 2.367 125 G HA2 0.409 4.369 3.960 0.000 0.000 0.272 125 G HA3 0.409 4.369 3.960 0.000 0.000 0.272 125 G C -2.126 172.771 174.900 -0.005 0.000 1.271 125 G CA -1.003 44.090 45.100 -0.011 0.000 0.893 125 G HN 0.908 nan 8.290 nan 0.000 0.485 126 L N 0.938 122.137 121.223 -0.040 0.000 2.287 126 L HA 0.573 4.913 4.340 0.000 0.000 0.287 126 L C 0.171 177.090 176.870 0.083 0.000 1.022 126 L CA -0.720 54.106 54.840 -0.023 0.000 0.814 126 L CB 1.867 43.804 42.059 -0.204 0.000 1.217 126 L HN 0.537 nan 8.230 nan 0.000 0.420 127 K N 3.291 123.765 120.400 0.124 0.000 2.253 127 K HA 0.158 4.479 4.320 0.000 0.000 0.277 127 K C -0.794 175.927 176.600 0.201 0.000 1.053 127 K CA -0.620 55.778 56.287 0.186 0.000 0.892 127 K CB 0.960 33.468 32.500 0.014 0.000 1.102 127 K HN 0.503 nan 8.250 nan 0.000 0.469 128 W N 8.013 129.397 121.300 0.141 0.000 2.181 128 W HA 0.126 4.786 4.660 0.000 0.000 0.335 128 W C -1.866 174.671 176.519 0.030 0.000 1.310 128 W CA -1.463 55.950 57.345 0.115 0.000 1.226 128 W CB 0.985 30.519 29.460 0.124 0.000 1.155 128 W HN 0.561 nan 8.180 nan 0.000 0.565 129 P HA 0.093 nan 4.420 nan 0.000 0.245 129 P C -0.268 176.761 177.300 -0.451 0.000 1.199 129 P CA 1.164 63.584 63.100 -1.133 0.000 0.807 129 P CB 0.727 31.514 31.700 -1.521 0.000 1.002 130 N N -0.899 117.637 118.700 -0.273 0.000 2.160 130 N HA 0.100 4.840 4.740 0.000 0.000 0.226 130 N C -0.658 174.802 175.510 -0.084 0.000 1.256 130 N CA -0.220 52.729 53.050 -0.169 0.000 0.890 130 N CB 0.694 39.072 38.487 -0.181 0.000 1.116 130 N HN -0.063 nan 8.380 nan 0.000 0.517 131 D N 0.664 121.034 120.400 -0.051 0.000 2.481 131 D HA 0.303 4.943 4.640 0.000 0.000 0.244 131 D C -0.623 175.680 176.300 0.006 0.000 1.057 131 D CA -0.369 53.615 54.000 -0.028 0.000 0.848 131 D CB 2.882 43.656 40.800 -0.043 0.000 1.388 131 D HN -0.276 nan 8.370 nan 0.000 0.475 132 V N 2.550 122.466 119.914 0.004 0.000 2.370 132 V HA 0.408 4.528 4.120 0.000 0.000 0.283 132 V C 0.163 176.261 176.094 0.008 0.000 1.023 132 V CA -0.635 61.672 62.300 0.012 0.000 0.857 132 V CB 1.199 33.029 31.823 0.013 0.000 0.985 132 V HN 0.310 nan 8.190 nan 0.000 0.443 133 L N 3.810 125.043 121.223 0.016 0.000 2.330 133 L HA 0.969 5.309 4.340 0.000 0.000 0.271 133 L C -0.021 176.859 176.870 0.017 0.000 1.013 133 L CA -0.744 54.106 54.840 0.017 0.000 0.816 133 L CB 2.084 44.161 42.059 0.031 0.000 1.287 133 L HN 0.710 nan 8.230 nan 0.000 0.435 134 A N 0.474 123.303 122.820 0.015 0.000 2.456 134 A HA 0.545 4.865 4.320 0.000 0.000 0.288 134 A C 0.009 177.602 177.584 0.014 0.000 1.042 134 A CA -0.526 51.519 52.037 0.013 0.000 0.738 134 A CB 1.508 20.513 19.000 0.009 0.000 1.266 134 A HN 0.571 nan 8.150 nan 0.000 0.407 135 R N 1.167 121.676 120.500 0.016 0.000 3.516 135 R HA -0.178 4.162 4.340 0.000 0.000 0.271 135 R C 1.732 178.043 176.300 0.019 0.000 1.098 135 R CA 1.777 57.886 56.100 0.016 0.000 0.732 135 R CB -2.392 27.915 30.300 0.011 0.000 1.152 135 R HN 2.970 nan 8.270 nan 0.000 0.455 136 G N -3.118 105.697 108.800 0.026 0.000 2.205 136 G HA2 -0.224 3.736 3.960 0.000 0.000 0.261 136 G HA3 -0.224 3.736 3.960 0.000 0.000 0.261 136 G C 0.473 175.383 174.900 0.017 0.000 0.980 136 G CA 0.126 45.244 45.100 0.030 0.000 0.632 136 G HN 1.593 nan 8.290 nan 0.000 0.533 137 G N -0.320 108.487 108.800 0.011 0.000 2.389 137 G HA2 0.573 4.533 3.960 0.000 0.000 0.328 137 G HA3 0.573 4.533 3.960 0.000 0.000 0.328 137 G C -0.223 174.677 174.900 -0.000 0.000 1.133 137 G CA -0.044 45.058 45.100 0.003 0.000 0.891 137 G HN 0.458 nan 8.290 nan 0.000 0.485 138 K N 2.111 122.507 120.400 -0.007 0.000 2.349 138 K HA 0.193 4.514 4.320 0.000 0.000 0.289 138 K C 0.644 177.239 176.600 -0.008 0.000 1.064 138 K CA -0.416 55.864 56.287 -0.011 0.000 0.947 138 K CB 0.528 33.016 32.500 -0.020 0.000 1.007 138 K HN 0.421 nan 8.250 nan 0.000 0.478 139 L N 2.996 124.216 121.223 -0.005 0.000 2.357 139 L HA 0.294 4.634 4.340 0.000 0.000 0.211 139 L C 0.089 176.955 176.870 -0.006 0.000 1.075 139 L CA 0.540 55.378 54.840 -0.003 0.000 0.830 139 L CB 0.348 42.408 42.059 0.001 0.000 0.996 139 L HN 0.797 nan 8.230 nan 0.000 0.467 140 A N -1.342 121.473 122.820 -0.008 0.000 2.606 140 A HA 0.669 4.989 4.320 0.000 0.000 0.293 140 A C -0.803 176.769 177.584 -0.018 0.000 1.082 140 A CA 0.082 52.112 52.037 -0.012 0.000 0.685 140 A CB 1.388 20.384 19.000 -0.006 0.000 1.284 140 A HN 0.162 nan 8.150 nan 0.000 0.408 141 G N 0.232 109.017 108.800 -0.026 0.000 2.571 141 G HA2 0.603 4.563 3.960 0.000 0.000 0.304 141 G HA3 0.603 4.563 3.960 0.000 0.000 0.304 141 G C -1.164 173.711 174.900 -0.041 0.000 1.314 141 G CA -0.450 44.627 45.100 -0.038 0.000 0.975 141 G HN 0.514 nan 8.290 nan 0.000 0.485 142 I N 1.406 121.945 120.570 -0.051 0.000 2.404 142 I HA 0.479 4.650 4.170 0.000 0.000 0.293 142 I C -0.923 175.150 176.117 -0.074 0.000 0.992 142 I CA -1.104 60.163 61.300 -0.056 0.000 1.149 142 I CB 1.520 39.488 38.000 -0.053 0.000 1.315 142 I HN 0.292 nan 8.210 nan 0.000 0.446 143 L N 5.975 127.157 121.223 -0.068 0.000 2.406 143 L HA 0.754 5.094 4.340 0.000 0.000 0.270 143 L C -0.304 176.526 176.870 -0.067 0.000 0.982 143 L CA -0.295 54.502 54.840 -0.071 0.000 0.843 143 L CB 1.387 43.409 42.059 -0.062 0.000 1.225 143 L HN 0.707 nan 8.230 nan 0.000 0.412 144 A N 4.491 127.268 122.820 -0.072 0.000 2.301 144 A HA 0.809 5.129 4.320 0.000 0.000 0.312 144 A C -0.570 176.989 177.584 -0.041 0.000 1.182 144 A CA -0.401 51.598 52.037 -0.064 0.000 0.826 144 A CB 0.553 19.507 19.000 -0.077 0.000 1.134 144 A HN 0.734 nan 8.150 nan 0.000 0.501 145 E N 0.803 120.985 120.200 -0.030 0.000 2.292 145 E HA 0.427 4.777 4.350 0.000 0.000 0.272 145 E C -1.244 175.362 176.600 0.010 0.000 0.881 145 E CA -0.779 55.617 56.400 -0.006 0.000 0.754 145 E CB 2.447 32.140 29.700 -0.011 0.000 1.201 145 E HN 0.545 nan 8.360 nan 0.000 0.425 146 V N 0.940 120.879 119.914 0.042 0.000 2.539 146 V HA 0.804 4.924 4.120 0.000 0.000 0.292 146 V C -0.690 175.447 176.094 0.073 0.000 1.045 146 V CA -0.145 62.192 62.300 0.061 0.000 0.945 146 V CB 1.211 33.113 31.823 0.131 0.000 0.993 146 V HN 0.781 nan 8.190 nan 0.000 0.464 147 A N 5.252 128.124 122.820 0.085 0.000 3.266 147 A HA 0.434 4.754 4.320 0.000 0.000 0.310 147 A C -0.002 177.652 177.584 0.116 0.000 1.066 147 A CA -0.557 51.548 52.037 0.115 0.000 0.839 147 A CB 0.102 19.185 19.000 0.138 0.000 1.192 147 A HN 0.912 nan 8.150 nan 0.000 0.496 148 Q N 1.816 121.657 119.800 0.068 0.000 2.368 148 Q HA -0.015 4.325 4.340 0.000 0.000 0.331 148 Q C -1.296 174.645 176.000 -0.099 0.000 1.086 148 Q CA -0.165 55.636 55.803 -0.003 0.000 1.031 148 Q CB 0.861 29.654 28.738 0.092 0.000 1.125 148 Q HN 0.532 nan 8.270 nan 0.000 0.389 149 P HA 0.078 nan 4.420 nan 0.000 0.253 149 P C -0.827 176.084 177.300 -0.649 0.000 1.459 149 P CA 0.391 63.207 63.100 -0.473 0.000 0.908 149 P CB 0.099 31.468 31.700 -0.553 0.000 1.470 150 F N -0.944 118.940 119.950 -0.110 0.000 2.556 150 F HA 0.482 5.009 4.527 0.000 0.000 0.327 150 F C 0.418 176.096 175.800 -0.204 0.000 1.059 150 F CA -1.424 56.487 58.000 -0.149 0.000 0.953 150 F CB 1.736 40.690 39.000 -0.078 0.000 1.227 150 F HN -0.425 nan 8.300 nan 0.000 0.478 151 V N 2.387 122.297 119.914 -0.007 0.000 2.555 151 V HA 0.425 4.545 4.120 0.000 0.000 0.302 151 V C -0.689 175.386 176.094 -0.032 0.000 1.038 151 V CA -0.870 61.385 62.300 -0.075 0.000 0.887 151 V CB 2.015 33.715 31.823 -0.204 0.000 0.991 151 V HN 0.483 nan 8.190 nan 0.000 0.434 152 V N 6.430 126.325 119.914 -0.031 0.000 2.383 152 V HA 0.417 4.537 4.120 0.000 0.000 0.275 152 V C -0.122 175.939 176.094 -0.055 0.000 1.036 152 V CA -0.368 61.905 62.300 -0.044 0.000 0.889 152 V CB 1.362 33.160 31.823 -0.043 0.000 0.985 152 V HN 0.586 nan 8.190 nan 0.000 0.459 153 L N 5.014 126.204 121.223 -0.054 0.000 2.280 153 L HA 0.661 5.001 4.340 0.000 0.000 0.287 153 L C 0.728 177.567 176.870 -0.051 0.000 1.023 153 L CA -0.207 54.598 54.840 -0.058 0.000 0.819 153 L CB 1.475 43.502 42.059 -0.053 0.000 1.212 153 L HN 0.756 nan 8.230 nan 0.000 0.420 154 G N 2.986 111.753 108.800 -0.055 0.000 2.371 154 G HA2 0.600 4.560 3.960 0.000 0.000 0.326 154 G HA3 0.600 4.560 3.960 0.000 0.000 0.326 154 G C -0.944 173.926 174.900 -0.051 0.000 1.127 154 G CA -0.302 44.765 45.100 -0.056 0.000 0.885 154 G HN 0.289 nan 8.290 nan 0.000 0.477 155 V N 0.810 120.694 119.914 -0.051 0.000 2.656 155 V HA 0.829 4.949 4.120 0.000 0.000 0.307 155 V C 0.393 176.461 176.094 -0.043 0.000 1.051 155 V CA -0.507 61.768 62.300 -0.042 0.000 0.893 155 V CB 2.088 33.889 31.823 -0.036 0.000 0.999 155 V HN 1.044 nan 8.190 nan 0.000 0.426 156 G N 3.745 112.523 108.800 -0.037 0.000 2.730 156 G HA2 0.618 4.578 3.960 0.000 0.000 0.291 156 G HA3 0.618 4.578 3.960 0.000 0.000 0.291 156 G C -1.667 173.219 174.900 -0.024 0.000 1.456 156 G CA -0.427 44.653 45.100 -0.033 0.000 0.996 156 G HN 0.563 nan 8.290 nan 0.000 0.528 157 L N 2.102 123.312 121.223 -0.021 0.000 2.322 157 L HA 0.576 4.916 4.340 0.000 0.000 0.281 157 L C -0.841 176.022 176.870 -0.011 0.000 1.014 157 L CA -1.164 53.668 54.840 -0.014 0.000 0.815 157 L CB 1.574 43.625 42.059 -0.012 0.000 1.247 157 L HN 0.322 nan 8.230 nan 0.000 0.421 158 N N 4.128 122.824 118.700 -0.008 0.000 2.401 158 N HA 0.192 4.933 4.740 0.000 0.000 0.255 158 N C 0.602 176.110 175.510 -0.004 0.000 1.110 158 N CA -0.114 52.933 53.050 -0.005 0.000 0.949 158 N CB 1.710 40.195 38.487 -0.005 0.000 1.110 158 N HN 0.555 nan 8.380 nan 0.000 0.490 159 V N 1.363 121.275 119.914 -0.003 0.000 2.484 159 V HA -0.003 4.117 4.120 0.000 0.000 0.236 159 V C 1.646 177.738 176.094 -0.003 0.000 1.062 159 V CA 1.385 63.684 62.300 -0.003 0.000 1.081 159 V CB -0.151 31.669 31.823 -0.005 0.000 0.751 159 V HN 0.770 nan 8.190 nan 0.000 0.484 160 T N -2.638 111.915 114.554 -0.002 0.000 3.231 160 T HA 0.388 4.739 4.350 0.000 0.000 0.292 160 T C 0.702 175.401 174.700 -0.002 0.000 1.001 160 T CA 0.652 62.750 62.100 -0.003 0.000 0.920 160 T CB -0.263 68.603 68.868 -0.005 0.000 1.140 160 T HN 0.485 nan 8.240 nan 0.000 0.525 171 T N -0.139 114.414 114.554 -0.003 0.000 2.831 171 T HA 0.925 5.275 4.350 0.000 0.000 0.287 171 T C -0.305 174.394 174.700 -0.001 0.000 1.070 171 T CA 0.424 62.524 62.100 -0.001 0.000 1.010 171 T CB 1.457 70.326 68.868 0.001 0.000 1.264 171 T HN 2.319 nan 8.240 nan 0.000 0.532 172 S N 0.267 115.967 115.700 -0.000 0.000 2.607 172 S HA 0.505 4.975 4.470 0.000 0.000 0.273 172 S C 1.039 175.640 174.600 0.000 0.000 1.148 172 S CA -0.931 57.269 58.200 -0.001 0.000 0.833 172 S CB 0.767 63.966 63.200 -0.001 0.000 1.130 172 S HN 0.619 nan 8.310 nan 0.000 0.470 173 L N 0.496 121.719 121.223 -0.000 0.000 2.012 173 L HA -0.102 4.238 4.340 0.000 0.000 0.210 173 L C 2.487 179.357 176.870 0.000 0.000 1.073 173 L CA 1.362 56.203 54.840 0.001 0.000 0.748 173 L CB -0.686 41.373 42.059 0.000 0.000 0.891 173 L HN 0.735 nan 8.230 nan 0.000 0.431 174 L N 0.180 121.403 121.223 -0.001 0.000 1.989 174 L HA -0.270 4.070 4.340 0.000 0.000 0.211 174 L C 2.108 178.978 176.870 -0.000 0.000 1.071 174 L CA 1.974 56.814 54.840 -0.001 0.000 0.749 174 L CB -0.702 41.356 42.059 -0.002 0.000 0.890 174 L HN 0.238 nan 8.230 nan 0.000 0.431 175 D N -0.584 119.816 120.400 0.000 0.000 2.263 175 D HA -0.132 4.508 4.640 0.000 0.000 0.208 175 D C 1.948 178.249 176.300 0.002 0.000 0.971 175 D CA 1.180 55.181 54.000 0.001 0.000 0.867 175 D CB -0.051 40.749 40.800 0.001 0.000 0.929 175 D HN 0.394 nan 8.370 nan 0.000 0.492 176 L N -0.784 120.440 121.223 0.002 0.000 2.629 176 L HA 0.248 4.588 4.340 0.000 0.000 0.230 176 L C 1.484 178.356 176.870 0.003 0.000 1.151 176 L CA 0.198 55.040 54.840 0.003 0.000 0.924 176 L CB 0.274 42.335 42.059 0.004 0.000 1.137 176 L HN 0.083 nan 8.230 nan 0.000 0.457 177 G N -0.541 108.260 108.800 0.002 0.000 2.184 177 G HA2 -0.223 3.737 3.960 0.000 0.000 0.206 177 G HA3 -0.223 3.737 3.960 0.000 0.000 0.206 177 G C 0.178 175.079 174.900 0.002 0.000 0.995 177 G CA -0.218 44.883 45.100 0.002 0.000 0.651 177 G HN 0.037 nan 8.290 nan 0.000 0.511 178 V N 1.904 121.819 119.914 0.001 0.000 2.370 178 V HA 0.558 4.678 4.120 0.000 0.000 0.257 178 V C 1.607 177.701 176.094 -0.000 0.000 1.064 178 V CA 0.690 62.991 62.300 0.001 0.000 0.975 178 V CB 0.530 32.354 31.823 0.001 0.000 1.067 178 V HN 0.755 nan 8.190 nan 0.000 0.485 179 A N 4.182 127.002 122.820 -0.000 0.000 2.014 179 A HA 0.465 4.786 4.320 0.000 0.000 0.218 179 A C 1.365 178.947 177.584 -0.002 0.000 1.163 179 A CA 1.143 53.179 52.037 -0.001 0.000 0.652 179 A CB 0.150 19.149 19.000 -0.001 0.000 0.808 179 A HN 1.217 nan 8.150 nan 0.000 0.449 180 A N 0.324 123.143 122.820 -0.002 0.000 3.007 180 A HA 0.576 4.896 4.320 0.000 0.000 0.314 180 A C -2.906 174.677 177.584 -0.003 0.000 1.153 180 A CA -1.056 50.979 52.037 -0.003 0.000 0.780 180 A CB -0.029 18.969 19.000 -0.003 0.000 1.258 180 A HN 0.143 nan 8.150 nan 0.000 0.460 181 P HA 0.196 nan 4.420 nan 0.000 0.266 181 P C -0.674 176.623 177.300 -0.004 0.000 1.195 181 P CA 0.229 63.327 63.100 -0.003 0.000 0.768 181 P CB 0.686 32.384 31.700 -0.003 0.000 0.838 182 D N 2.300 122.698 120.400 -0.004 0.000 2.479 182 D HA 0.090 4.730 4.640 0.000 0.000 0.218 182 D C 0.927 177.222 176.300 -0.007 0.000 1.131 182 D CA -0.259 53.738 54.000 -0.005 0.000 0.916 182 D CB 0.279 41.077 40.800 -0.003 0.000 1.022 182 D HN 0.147 nan 8.370 nan 0.000 0.515 183 R N 2.170 122.664 120.500 -0.010 0.000 2.120 183 R HA -0.078 4.262 4.340 0.000 0.000 0.234 183 R C 1.665 177.955 176.300 -0.018 0.000 1.123 183 R CA 0.832 56.924 56.100 -0.014 0.000 0.975 183 R CB 0.099 30.390 30.300 -0.015 0.000 0.866 183 R HN 0.445 nan 8.270 nan 0.000 0.446 184 N N 0.476 119.166 118.700 -0.016 0.000 2.120 184 N HA -0.169 4.572 4.740 0.000 0.000 0.188 184 N C 1.810 177.311 175.510 -0.015 0.000 1.024 184 N CA 1.044 54.082 53.050 -0.019 0.000 0.852 184 N CB -0.089 38.388 38.487 -0.016 0.000 1.003 184 N HN 0.057 nan 8.380 nan 0.000 0.424 185 R N 1.616 122.110 120.500 -0.009 0.000 2.066 185 R HA 0.099 4.439 4.340 0.000 0.000 0.232 185 R C 2.173 178.471 176.300 -0.003 0.000 1.131 185 R CA 0.924 57.022 56.100 -0.003 0.000 0.955 185 R CB -0.787 29.513 30.300 0.001 0.000 0.851 185 R HN 0.203 nan 8.270 nan 0.000 0.432 186 I N 0.477 121.044 120.570 -0.005 0.000 2.208 186 I HA -0.263 3.907 4.170 0.000 0.000 0.245 186 I C 2.331 178.440 176.117 -0.012 0.000 1.097 186 I CA 1.497 62.794 61.300 -0.005 0.000 1.363 186 I CB -0.476 37.521 38.000 -0.006 0.000 1.051 186 I HN 0.271 nan 8.210 nan 0.000 0.413 187 A N 0.759 123.564 122.820 -0.025 0.000 1.908 187 A HA -0.253 4.067 4.320 0.000 0.000 0.218 187 A C 2.529 180.086 177.584 -0.046 0.000 1.181 187 A CA 2.380 54.390 52.037 -0.045 0.000 0.627 187 A CB -0.945 18.020 19.000 -0.059 0.000 0.818 187 A HN 0.540 nan 8.150 nan 0.000 0.445 188 S N -0.532 115.151 115.700 -0.027 0.000 2.368 188 S HA -0.177 4.293 4.470 0.000 0.000 0.225 188 S C 2.078 176.691 174.600 0.022 0.000 1.030 188 S CA 1.105 59.299 58.200 -0.010 0.000 0.999 188 S CB -0.438 62.763 63.200 0.002 0.000 0.844 188 S HN 0.500 nan 8.310 nan 0.000 0.459 189 R N 1.074 121.587 120.500 0.021 0.000 2.073 189 R HA 0.104 4.444 4.340 0.000 0.000 0.234 189 R C 2.451 178.781 176.300 0.049 0.000 1.134 189 R CA 1.363 57.485 56.100 0.037 0.000 0.952 189 R CB -1.468 28.848 30.300 0.027 0.000 0.850 189 R HN 0.541 nan 8.270 nan 0.000 0.433 190 L N 0.818 122.058 121.223 0.029 0.000 2.012 190 L HA -0.166 4.174 4.340 0.000 0.000 0.210 190 L C 2.278 179.188 176.870 0.067 0.000 1.073 190 L CA 1.359 56.219 54.840 0.034 0.000 0.748 190 L CB -0.218 41.840 42.059 -0.001 0.000 0.891 190 L HN 0.130 nan 8.230 nan 0.000 0.431 191 L N -0.637 120.607 121.223 0.036 0.000 2.093 191 L HA -0.168 4.172 4.340 0.000 0.000 0.208 191 L C 2.851 179.948 176.870 0.378 0.000 1.085 191 L CA 0.699 55.585 54.840 0.077 0.000 0.755 191 L CB -0.632 41.287 42.059 -0.234 0.000 0.904 191 L HN 0.314 nan 8.230 nan 0.000 0.435 192 R N 0.555 121.205 120.500 0.250 0.000 2.070 192 R HA -0.173 4.167 4.340 0.000 0.000 0.233 192 R C 2.011 178.425 176.300 0.190 0.000 1.137 192 R CA 1.644 57.885 56.100 0.235 0.000 0.945 192 R CB -0.227 30.156 30.300 0.138 0.000 0.845 192 R HN 0.309 nan 8.270 nan 0.000 0.430 193 E N 0.915 121.205 120.200 0.150 0.000 2.077 193 E HA -0.181 4.170 4.350 0.000 0.000 0.193 193 E C 2.040 178.729 176.600 0.149 0.000 0.989 193 E CA 0.731 57.205 56.400 0.123 0.000 0.800 193 E CB -0.485 29.274 29.700 0.098 0.000 0.746 193 E HN 0.192 nan 8.360 nan 0.000 0.452 194 L N 1.831 123.175 121.223 0.201 0.000 2.012 194 L HA -0.188 4.153 4.340 0.000 0.000 0.210 194 L C 2.316 179.313 176.870 0.212 0.000 1.073 194 L CA 1.885 56.867 54.840 0.238 0.000 0.748 194 L CB -0.472 41.773 42.059 0.310 0.000 0.891 194 L HN 0.124 nan 8.230 nan 0.000 0.431 195 E N -0.742 119.596 120.200 0.229 0.000 2.077 195 E HA -0.257 4.094 4.350 0.000 0.000 0.193 195 E C 2.053 178.618 176.600 -0.058 0.000 0.989 195 E CA 1.238 57.564 56.400 -0.123 0.000 0.800 195 E CB -0.084 29.429 29.700 -0.312 0.000 0.746 195 E HN 0.589 nan 8.360 nan 0.000 0.452 196 A N 1.466 124.302 122.820 0.027 0.000 1.908 196 A HA -0.184 4.137 4.320 0.000 0.000 0.218 196 A C 2.149 179.767 177.584 0.058 0.000 1.181 196 A CA 1.348 53.406 52.037 0.034 0.000 0.627 196 A CB -0.358 18.675 19.000 0.055 0.000 0.818 196 A HN 0.106 nan 8.150 nan 0.000 0.445 197 R N -0.536 120.017 120.500 0.089 0.000 2.119 197 R HA 0.144 4.484 4.340 0.000 0.000 0.222 197 R C 1.951 178.346 176.300 0.158 0.000 1.088 197 R CA 0.929 57.104 56.100 0.125 0.000 0.984 197 R CB -0.916 29.470 30.300 0.143 0.000 0.884 197 R HN 0.649 nan 8.270 nan 0.000 0.447 198 I N 0.628 121.269 120.570 0.118 0.000 2.286 198 I HA -0.263 3.907 4.170 0.000 0.000 0.248 198 I C 2.170 178.420 176.117 0.222 0.000 1.115 198 I CA 1.243 62.640 61.300 0.161 0.000 1.392 198 I CB -0.244 37.781 38.000 0.041 0.000 1.065 198 I HN 0.019 nan 8.210 nan 0.000 0.418 199 I N 0.180 120.804 120.570 0.090 0.000 2.179 199 I HA -0.319 3.851 4.170 0.000 0.000 0.242 199 I C 2.627 178.781 176.117 0.061 0.000 1.088 199 I CA 1.442 62.773 61.300 0.051 0.000 1.357 199 I CB -0.398 37.599 38.000 -0.005 0.000 1.051 199 I HN 0.287 nan 8.210 nan 0.000 0.409 200 Q N -0.428 119.418 119.800 0.077 0.000 2.061 200 Q HA -0.295 4.045 4.340 0.000 0.000 0.204 200 Q C 2.040 178.081 176.000 0.068 0.000 0.984 200 Q CA 2.384 58.219 55.803 0.055 0.000 0.846 200 Q CB -0.410 28.366 28.738 0.064 0.000 0.902 200 Q HN 0.632 nan 8.270 nan 0.000 0.421 201 W N 1.687 122.975 121.300 -0.020 0.000 2.335 201 W HA -0.210 4.450 4.660 0.000 0.000 0.311 201 W C 2.288 178.807 176.519 0.001 0.000 1.213 201 W CA 1.659 59.001 57.345 -0.005 0.000 1.274 201 W CB -0.206 29.289 29.460 0.057 0.000 1.148 201 W HN -0.042 nan 8.180 nan 0.000 0.498 202 R N 0.235 120.672 120.500 -0.105 0.000 2.105 202 R HA -0.182 4.158 4.340 0.000 0.000 0.239 202 R C 1.371 177.484 176.300 -0.312 0.000 1.135 202 R CA 1.815 57.693 56.100 -0.369 0.000 0.967 202 R CB -0.569 29.697 30.300 -0.056 0.000 0.861 202 R HN 0.160 nan 8.270 nan 0.000 0.442 203 N N 0.052 118.643 118.700 -0.183 0.000 2.322 203 N HA 0.060 4.800 4.740 0.000 0.000 0.194 203 N C -0.042 175.373 175.510 -0.158 0.000 1.126 203 N CA 0.818 53.782 53.050 -0.144 0.000 0.845 203 N CB 1.035 39.472 38.487 -0.083 0.000 0.976 203 N HN 0.288 nan 8.380 nan 0.000 0.475 204 A N 0.813 123.499 122.820 -0.223 0.000 2.745 204 A HA -0.253 4.067 4.320 0.000 0.000 0.296 204 A C 0.310 177.803 177.584 -0.152 0.000 1.500 204 A CA 0.424 52.336 52.037 -0.207 0.000 0.766 204 A CB -2.346 16.545 19.000 -0.183 0.000 1.030 204 A HN 0.407 nan 8.150 nan 0.000 0.489 205 N N 0.353 118.978 118.700 -0.125 0.000 2.420 205 N HA 0.280 5.020 4.740 0.000 0.000 0.262 205 N C -0.694 174.747 175.510 -0.115 0.000 1.144 205 N CA -1.501 51.494 53.050 -0.092 0.000 0.952 205 N CB 0.887 39.340 38.487 -0.056 0.000 1.081 205 N HN 0.273 nan 8.380 nan 0.000 0.480 206 P HA -0.138 nan 4.420 nan 0.000 0.225 206 P C 0.911 178.157 177.300 -0.091 0.000 1.148 206 P CA 0.808 63.839 63.100 -0.116 0.000 0.779 206 P CB 0.531 32.185 31.700 -0.077 0.000 0.780 207 Q N 0.042 119.808 119.800 -0.057 0.000 2.170 207 Q HA -0.142 4.198 4.340 0.000 0.000 0.203 207 Q C 2.017 178.011 176.000 -0.010 0.000 0.976 207 Q CA 0.898 56.688 55.803 -0.022 0.000 0.858 207 Q CB -1.185 27.550 28.738 -0.006 0.000 0.907 207 Q HN 0.126 nan 8.270 nan 0.000 0.433 208 L N 0.019 121.216 121.223 -0.044 0.000 1.989 208 L HA -0.120 4.220 4.340 0.000 0.000 0.211 208 L C 2.038 178.885 176.870 -0.038 0.000 1.071 208 L CA 2.557 57.384 54.840 -0.022 0.000 0.749 208 L CB -1.240 40.783 42.059 -0.060 0.000 0.890 208 L HN 0.209 nan 8.230 nan 0.000 0.431 209 A N -0.644 122.015 122.820 -0.268 0.000 1.930 209 A HA 0.007 4.327 4.320 0.000 0.000 0.217 209 A C 2.440 180.105 177.584 0.135 0.000 1.175 209 A CA 1.665 53.554 52.037 -0.248 0.000 0.627 209 A CB -1.163 17.555 19.000 -0.469 0.000 0.815 209 A HN 0.631 nan 8.150 nan 0.000 0.443 210 A N 0.248 123.104 122.820 0.060 0.000 1.883 210 A HA -0.203 4.117 4.320 0.000 0.000 0.217 210 A C 1.777 179.436 177.584 0.125 0.000 1.186 210 A CA 2.018 54.109 52.037 0.091 0.000 0.624 210 A CB -0.605 18.421 19.000 0.044 0.000 0.822 210 A HN 0.443 nan 8.150 nan 0.000 0.444 211 D N -1.893 118.583 120.400 0.126 0.000 2.117 211 D HA -0.126 4.514 4.640 0.000 0.000 0.198 211 D C 1.682 178.087 176.300 0.176 0.000 0.982 211 D CA 1.390 55.466 54.000 0.126 0.000 0.828 211 D CB -0.501 40.368 40.800 0.115 0.000 0.967 211 D HN 0.581 nan 8.370 nan 0.000 0.464 212 Y N 1.914 122.323 120.300 0.182 0.000 2.081 212 Y HA -0.251 4.299 4.550 0.000 0.000 0.280 212 Y C 2.270 178.295 175.900 0.208 0.000 1.163 212 Y CA 1.858 60.112 58.100 0.257 0.000 1.135 212 Y CB 0.031 38.790 38.460 0.499 0.000 0.970 212 Y HN -0.147 nan 8.280 nan 0.000 0.498 213 R N -0.207 120.502 120.500 0.348 0.000 2.096 213 R HA -0.135 4.205 4.340 0.000 0.000 0.235 213 R C 2.443 178.780 176.300 0.062 0.000 1.127 213 R CA 0.978 57.207 56.100 0.215 0.000 0.968 213 R CB -0.669 29.778 30.300 0.244 0.000 0.861 213 R HN 0.458 nan 8.270 nan 0.000 0.440 214 A N 1.122 123.976 122.820 0.056 0.000 2.019 214 A HA -0.118 4.202 4.320 0.000 0.000 0.219 214 A C 1.736 179.309 177.584 -0.018 0.000 1.164 214 A CA 1.156 53.206 52.037 0.021 0.000 0.644 214 A CB -0.070 18.949 19.000 0.032 0.000 0.805 214 A HN 0.097 nan 8.150 nan 0.000 0.449 215 R N -0.157 120.303 120.500 -0.066 0.000 2.393 215 R HA 0.168 4.508 4.340 0.000 0.000 0.244 215 R C 0.408 176.613 176.300 -0.159 0.000 0.920 215 R CA 0.216 56.257 56.100 -0.097 0.000 1.076 215 R CB -0.578 29.662 30.300 -0.099 0.000 1.119 215 R HN 0.388 nan 8.270 nan 0.000 0.524 216 S N 0.891 116.481 115.700 -0.182 0.000 2.531 216 S HA 0.181 4.651 4.470 0.000 0.000 0.279 216 S C 1.349 175.916 174.600 -0.055 0.000 1.305 216 S CA -0.367 57.733 58.200 -0.165 0.000 1.058 216 S CB 0.550 63.699 63.200 -0.085 0.000 0.899 216 S HN 0.232 nan 8.310 nan 0.000 0.493 217 L N 4.196 125.417 121.223 -0.004 0.000 2.446 217 L HA 0.037 4.378 4.340 0.000 0.000 0.219 217 L C 2.234 179.017 176.870 -0.145 0.000 1.116 217 L CA 0.540 55.374 54.840 -0.010 0.000 0.844 217 L CB -0.466 41.660 42.059 0.112 0.000 0.970 217 L HN 0.644 nan 8.230 nan 0.000 0.457 218 T N -0.208 114.335 114.554 -0.018 0.000 2.894 218 T HA 0.116 4.466 4.350 0.000 0.000 0.258 218 T C 1.047 175.703 174.700 -0.074 0.000 1.043 218 T CA 0.220 62.289 62.100 -0.052 0.000 1.141 218 T CB 0.061 69.105 68.868 0.294 0.000 0.873 218 T HN 0.002 nan 8.240 nan 0.000 0.449 219 I N 1.928 122.490 120.570 -0.013 0.000 2.668 219 I HA 0.204 4.374 4.170 0.000 0.000 0.285 219 I C 1.641 177.732 176.117 -0.042 0.000 1.168 219 I CA 0.847 62.138 61.300 -0.015 0.000 1.424 219 I CB 0.303 38.321 38.000 0.030 0.000 1.377 219 I HN 0.567 nan 8.210 nan 0.000 0.560 220 G N 3.985 112.759 108.800 -0.043 0.000 2.225 220 G HA2 -0.272 3.688 3.960 0.000 0.000 0.254 220 G HA3 -0.272 3.688 3.960 0.000 0.000 0.254 220 G C 0.414 175.278 174.900 -0.061 0.000 0.988 220 G CA 0.274 45.349 45.100 -0.043 0.000 0.625 220 G HN 0.640 nan 8.290 nan 0.000 0.527 221 S N -0.073 115.570 115.700 -0.095 0.000 2.586 221 S HA 0.605 5.075 4.470 0.000 0.000 0.274 221 S C 0.694 175.253 174.600 -0.069 0.000 1.281 221 S CA -0.308 57.822 58.200 -0.116 0.000 1.035 221 S CB 0.883 63.927 63.200 -0.260 0.000 0.962 221 S HN 0.578 nan 8.310 nan 0.000 0.512 222 R N 2.294 122.769 120.500 -0.043 0.000 2.489 222 R HA 0.393 4.733 4.340 0.000 0.000 0.287 222 R C -0.526 175.782 176.300 0.012 0.000 1.053 222 R CA -0.096 55.996 56.100 -0.014 0.000 1.036 222 R CB 0.146 30.444 30.300 -0.005 0.000 0.966 222 R HN 0.542 nan 8.270 nan 0.000 0.432 223 V N 1.388 121.320 119.914 0.030 0.000 3.007 223 V HA 0.622 4.742 4.120 0.000 0.000 0.311 223 V C -0.991 175.137 176.094 0.057 0.000 1.120 223 V CA -1.216 61.129 62.300 0.075 0.000 0.980 223 V CB 1.949 33.833 31.823 0.102 0.000 1.033 223 V HN 0.836 nan 8.190 nan 0.000 0.429 224 R N 1.953 122.494 120.500 0.069 0.000 2.387 224 R HA 0.784 5.124 4.340 0.000 0.000 0.314 224 R C -1.612 174.725 176.300 0.062 0.000 0.958 224 R CA -0.516 55.615 56.100 0.052 0.000 0.846 224 R CB 1.988 32.313 30.300 0.043 0.000 1.147 224 R HN 0.778 nan 8.270 nan 0.000 0.447 225 V N 4.586 124.532 119.914 0.054 0.000 2.333 225 V HA 0.210 4.330 4.120 0.000 0.000 0.274 225 V C -0.216 175.906 176.094 0.048 0.000 1.028 225 V CA -0.582 61.757 62.300 0.064 0.000 0.851 225 V CB 1.277 33.139 31.823 0.065 0.000 1.000 225 V HN 0.811 nan 8.190 nan 0.000 0.456 226 E N 5.450 125.678 120.200 0.046 0.000 2.105 226 E HA 0.425 4.775 4.350 0.000 0.000 0.285 226 E C -0.802 175.817 176.600 0.032 0.000 1.055 226 E CA -0.195 56.225 56.400 0.033 0.000 0.843 226 E CB 1.068 30.784 29.700 0.026 0.000 1.067 226 E HN 0.542 nan 8.360 nan 0.000 0.398 227 L N 4.569 125.808 121.223 0.027 0.000 2.352 227 L HA 0.422 4.762 4.340 0.000 0.000 0.269 227 L C -2.084 174.797 176.870 0.019 0.000 1.034 227 L CA -2.502 52.353 54.840 0.026 0.000 0.806 227 L CB 0.642 42.716 42.059 0.025 0.000 1.244 227 L HN 0.270 nan 8.230 nan 0.000 0.447 228 P HA 0.030 nan 4.420 nan 0.000 0.264 228 P C 0.549 177.855 177.300 0.011 0.000 1.179 228 P CA 0.719 63.826 63.100 0.012 0.000 0.763 228 P CB 0.446 32.153 31.700 0.011 0.000 0.806 229 G N 2.056 110.861 108.800 0.009 0.000 2.132 229 G HA2 -0.011 3.949 3.960 0.000 0.000 0.234 229 G HA3 -0.011 3.949 3.960 0.000 0.000 0.234 229 G C 0.719 175.624 174.900 0.008 0.000 0.989 229 G CA 0.238 45.342 45.100 0.008 0.000 0.676 229 G HN 1.067 nan 8.290 nan 0.000 0.522 230 G N -1.154 107.651 108.800 0.009 0.000 2.221 230 G HA2 -0.203 3.757 3.960 0.000 0.000 0.265 230 G HA3 -0.203 3.757 3.960 0.000 0.000 0.265 230 G C 0.090 174.996 174.900 0.010 0.000 1.041 230 G CA 0.943 46.049 45.100 0.009 0.000 0.807 230 G HN 1.210 nan 8.290 nan 0.000 0.502 231 Q N 0.457 120.264 119.800 0.012 0.000 2.314 231 Q HA 0.446 4.786 4.340 0.000 0.000 0.259 231 Q C -0.925 175.084 176.000 0.015 0.000 0.951 231 Q CA -0.706 55.104 55.803 0.012 0.000 0.909 231 Q CB 1.414 30.160 28.738 0.012 0.000 1.236 231 Q HN 0.300 nan 8.270 nan 0.000 0.444 232 D N 1.670 122.079 120.400 0.015 0.000 2.181 232 D HA 0.428 5.068 4.640 0.000 0.000 0.248 232 D C -0.747 175.563 176.300 0.016 0.000 1.020 232 D CA -0.433 53.578 54.000 0.018 0.000 0.891 232 D CB 2.162 42.972 40.800 0.017 0.000 1.187 232 D HN 0.121 nan 8.370 nan 0.000 0.443 233 V N 1.691 121.616 119.914 0.019 0.000 2.487 233 V HA 0.397 4.517 4.120 0.000 0.000 0.298 233 V C -0.128 175.975 176.094 0.015 0.000 1.028 233 V CA -0.787 61.521 62.300 0.014 0.000 0.860 233 V CB 2.078 33.908 31.823 0.011 0.000 0.991 233 V HN 0.262 nan 8.190 nan 0.000 0.427 234 V N 3.724 123.644 119.914 0.011 0.000 2.495 234 V HA 1.006 5.126 4.120 0.000 0.000 0.298 234 V C 0.509 176.605 176.094 0.004 0.000 1.031 234 V CA 0.248 62.555 62.300 0.012 0.000 0.871 234 V CB 1.432 33.263 31.823 0.013 0.000 0.988 234 V HN 1.107 nan 8.190 nan 0.000 0.432 235 G N 3.772 112.572 108.800 0.001 0.000 2.554 235 G HA2 0.633 4.593 3.960 0.000 0.000 0.306 235 G HA3 0.633 4.593 3.960 0.000 0.000 0.306 235 G C -1.742 173.150 174.900 -0.013 0.000 1.320 235 G CA -0.730 44.365 45.100 -0.009 0.000 0.800 235 G HN 0.534 nan 8.290 nan 0.000 0.481 236 I N 1.408 121.965 120.570 -0.021 0.000 2.336 236 I HA 0.517 4.687 4.170 0.000 0.000 0.292 236 I C 0.797 176.890 176.117 -0.041 0.000 0.991 236 I CA -0.690 60.593 61.300 -0.028 0.000 1.227 236 I CB 1.863 39.849 38.000 -0.023 0.000 1.366 236 I HN 0.597 nan 8.210 nan 0.000 0.466 237 A N 7.031 129.820 122.820 -0.051 0.000 2.444 237 A HA 0.309 4.629 4.320 0.000 0.000 0.273 237 A C 1.026 178.575 177.584 -0.058 0.000 1.136 237 A CA -0.191 51.801 52.037 -0.075 0.000 0.799 237 A CB 0.124 19.076 19.000 -0.080 0.000 1.081 237 A HN 0.749 nan 8.150 nan 0.000 0.509 238 R N 0.715 121.180 120.500 -0.058 0.000 2.195 238 R HA 0.164 4.504 4.340 0.000 0.000 0.197 238 R C -0.457 175.833 176.300 -0.016 0.000 0.990 238 R CA 0.614 56.695 56.100 -0.031 0.000 1.048 238 R CB 0.219 30.502 30.300 -0.027 0.000 0.997 238 R HN 0.862 nan 8.270 nan 0.000 0.502 239 D N -1.274 119.105 120.400 -0.035 0.000 2.710 239 D HA 0.271 4.911 4.640 0.000 0.000 0.276 239 D C -1.493 174.781 176.300 -0.042 0.000 1.267 239 D CA -0.552 53.450 54.000 0.004 0.000 0.772 239 D CB 1.434 42.248 40.800 0.024 0.000 1.299 239 D HN -0.286 nan 8.370 nan 0.000 0.421 240 I N 2.350 122.948 120.570 0.046 0.000 2.404 240 I HA 0.276 4.446 4.170 0.000 0.000 0.293 240 I C 0.280 176.492 176.117 0.159 0.000 0.992 240 I CA -0.667 60.639 61.300 0.009 0.000 1.149 240 I CB 0.981 38.983 38.000 0.003 0.000 1.315 240 I HN 0.424 nan 8.210 nan 0.000 0.446 241 D N 4.222 124.689 120.400 0.112 0.000 2.478 241 D HA 0.077 4.717 4.640 0.000 0.000 0.269 241 D C 0.547 177.068 176.300 0.367 0.000 1.232 241 D CA -0.312 53.794 54.000 0.177 0.000 1.059 241 D CB 0.612 41.464 40.800 0.086 0.000 1.104 241 D HN 0.522 nan 8.370 nan 0.000 0.566 242 D N -1.824 118.745 120.400 0.283 0.000 2.363 242 D HA -0.130 4.510 4.640 0.000 0.000 0.226 242 D C 0.854 177.404 176.300 0.417 0.000 1.020 242 D CA 0.696 54.894 54.000 0.330 0.000 0.892 242 D CB -0.360 40.520 40.800 0.134 0.000 0.900 242 D HN 0.533 nan 8.370 nan 0.000 0.531 243 Q N -0.553 119.440 119.800 0.322 0.000 2.219 243 Q HA 0.321 4.661 4.340 0.000 0.000 0.209 243 Q C 0.850 176.933 176.000 0.139 0.000 0.854 243 Q CA 0.206 56.159 55.803 0.250 0.000 0.960 243 Q CB 0.916 29.733 28.738 0.131 0.000 1.116 243 Q HN 0.374 nan 8.270 nan 0.000 0.500 244 G N 1.991 110.782 108.800 -0.015 0.000 2.136 244 G HA2 -0.290 3.671 3.960 0.000 0.000 0.242 244 G HA3 -0.290 3.671 3.960 0.000 0.000 0.242 244 G C -0.037 174.843 174.900 -0.033 0.000 0.989 244 G CA -0.088 44.718 45.100 -0.489 0.000 0.682 244 G HN 0.206 nan 8.290 nan 0.000 0.522 245 R N -0.954 119.564 120.500 0.031 0.000 2.500 245 R HA 0.653 4.993 4.340 0.000 0.000 0.277 245 R C -0.029 176.105 176.300 -0.276 0.000 1.026 245 R CA -0.985 55.153 56.100 0.063 0.000 1.058 245 R CB 1.170 31.499 30.300 0.049 0.000 1.078 245 R HN 0.165 nan 8.270 nan 0.000 0.509 246 L N 2.098 122.899 121.223 -0.703 0.000 2.281 246 L HA 0.210 4.550 4.340 0.000 0.000 0.285 246 L C -0.967 175.650 176.870 -0.422 0.000 1.074 246 L CA -0.192 54.090 54.840 -0.931 0.000 0.817 246 L CB 0.671 41.761 42.059 -1.615 0.000 1.168 246 L HN 0.659 nan 8.230 nan 0.000 0.434 247 C N 6.604 125.737 119.300 -0.279 0.000 2.281 247 C HA 0.469 4.929 4.460 0.000 0.000 0.336 247 C C 0.298 175.209 174.990 -0.132 0.000 1.217 247 C CA -1.052 57.876 59.018 -0.150 0.000 1.730 247 C CB -0.929 26.759 27.740 -0.085 0.000 2.338 247 C HN 0.643 nan 8.230 nan 0.000 0.521 248 L N 2.743 123.902 121.223 -0.106 0.000 2.334 248 L HA 0.497 4.838 4.340 0.000 0.000 0.275 248 L C -0.120 176.721 176.870 -0.048 0.000 1.036 248 L CA -0.204 54.591 54.840 -0.076 0.000 0.807 248 L CB 1.079 43.099 42.059 -0.066 0.000 1.231 248 L HN 0.545 nan 8.230 nan 0.000 0.438 249 D N 1.588 121.966 120.400 -0.037 0.000 2.329 249 D HA 0.371 5.011 4.640 0.000 0.000 0.232 249 D C -1.033 175.256 176.300 -0.019 0.000 1.088 249 D CA -0.295 53.690 54.000 -0.025 0.000 0.835 249 D CB 1.670 42.457 40.800 -0.021 0.000 1.078 249 D HN 0.121 nan 8.370 nan 0.000 0.495 250 V N 4.388 124.293 119.914 -0.015 0.000 2.266 250 V HA 0.505 4.625 4.120 0.000 0.000 0.271 250 V C 1.186 177.275 176.094 -0.008 0.000 1.032 250 V CA -0.286 62.007 62.300 -0.011 0.000 0.806 250 V CB 0.735 32.552 31.823 -0.009 0.000 1.052 250 V HN 0.930 nan 8.190 nan 0.000 0.449 251 G N 3.367 112.162 108.800 -0.007 0.000 2.305 251 G HA2 0.020 3.980 3.960 0.000 0.000 0.287 251 G HA3 0.020 3.980 3.960 0.000 0.000 0.287 251 G C 1.152 176.049 174.900 -0.006 0.000 1.036 251 G CA 0.729 45.826 45.100 -0.005 0.000 0.887 251 G HN 2.100 nan 8.290 nan 0.000 0.505 252 G N -1.467 107.329 108.800 -0.007 0.000 2.195 252 G HA2 -0.234 3.726 3.960 0.000 0.000 0.246 252 G HA3 -0.234 3.726 3.960 0.000 0.000 0.246 252 G C 0.435 175.331 174.900 -0.007 0.000 0.984 252 G CA 1.050 46.146 45.100 -0.007 0.000 0.633 252 G HN 1.269 nan 8.290 nan 0.000 0.525 253 R N 0.999 121.494 120.500 -0.008 0.000 2.368 253 R HA 0.584 4.924 4.340 0.000 0.000 0.302 253 R C -0.298 175.995 176.300 -0.012 0.000 1.002 253 R CA -0.022 56.073 56.100 -0.008 0.000 0.929 253 R CB 0.671 30.968 30.300 -0.007 0.000 1.073 253 R HN 0.085 nan 8.270 nan 0.000 0.464 254 T N 3.482 118.028 114.554 -0.013 0.000 2.817 254 T HA 0.303 4.653 4.350 0.000 0.000 0.293 254 T C -0.713 173.975 174.700 -0.019 0.000 0.964 254 T CA -0.397 61.692 62.100 -0.018 0.000 1.085 254 T CB 1.166 70.024 68.868 -0.016 0.000 0.921 254 T HN 0.241 nan 8.240 nan 0.000 0.502 255 V N 4.476 124.374 119.914 -0.027 0.000 2.444 255 V HA 0.403 4.523 4.120 0.000 0.000 0.294 255 V C -0.168 175.900 176.094 -0.043 0.000 1.022 255 V CA -0.816 61.468 62.300 -0.026 0.000 0.850 255 V CB 1.784 33.595 31.823 -0.021 0.000 0.992 255 V HN 0.680 nan 8.190 nan 0.000 0.426 256 V N 5.809 125.702 119.914 -0.035 0.000 2.435 256 V HA 0.570 4.690 4.120 0.000 0.000 0.290 256 V C -0.065 176.009 176.094 -0.032 0.000 1.030 256 V CA -0.582 61.688 62.300 -0.051 0.000 0.881 256 V CB 1.924 33.728 31.823 -0.032 0.000 0.983 256 V HN 0.748 nan 8.190 nan 0.000 0.445 257 V N 2.360 122.240 119.914 -0.057 0.000 2.555 257 V HA 0.791 4.911 4.120 0.000 0.000 0.302 257 V C 0.266 176.436 176.094 0.127 0.000 1.038 257 V CA -0.541 61.774 62.300 0.025 0.000 0.887 257 V CB 1.579 33.428 31.823 0.042 0.000 0.991 257 V HN 0.911 nan 8.190 nan 0.000 0.434 258 S N 3.792 119.585 115.700 0.154 0.000 2.589 258 S HA 0.660 5.130 4.470 0.000 0.000 0.265 258 S C 0.642 175.426 174.600 0.306 0.000 1.342 258 S CA -0.080 58.237 58.200 0.195 0.000 1.005 258 S CB 0.820 64.080 63.200 0.101 0.000 0.909 258 S HN 2.211 nan 8.310 nan 0.000 0.555 259 A N 1.096 124.030 122.820 0.190 0.000 2.567 259 A HA 0.560 4.880 4.320 0.000 0.000 0.240 259 A C 0.914 178.447 177.584 -0.086 0.000 1.053 259 A CA 0.402 52.401 52.037 -0.064 0.000 0.755 259 A CB -1.133 17.759 19.000 -0.180 0.000 0.978 259 A HN 1.900 nan 8.150 nan 0.000 0.507 260 G N 1.591 110.266 108.800 -0.207 0.000 2.313 260 G HA2 0.427 4.388 3.960 0.000 0.000 0.296 260 G HA3 0.427 4.388 3.960 0.000 0.000 0.296 260 G C -1.505 173.341 174.900 -0.091 0.000 1.356 260 G CA -0.794 44.247 45.100 -0.099 0.000 0.833 260 G HN 0.628 nan 8.290 nan 0.000 0.552 261 D N -0.759 119.619 120.400 -0.037 0.000 2.368 261 D HA 0.425 5.066 4.640 0.000 0.000 0.240 261 D C -0.100 176.256 176.300 0.092 0.000 1.169 261 D CA 0.266 54.259 54.000 -0.011 0.000 0.906 261 D CB 2.201 42.988 40.800 -0.021 0.000 1.187 261 D HN 0.560 nan 8.370 nan 0.000 0.435 262 V N 0.839 120.818 119.914 0.108 0.000 2.971 262 V HA 0.336 4.456 4.120 0.000 0.000 0.309 262 V C -1.217 174.917 176.094 0.067 0.000 1.130 262 V CA -0.629 61.762 62.300 0.152 0.000 0.964 262 V CB 2.329 34.331 31.823 0.299 0.000 1.029 262 V HN 0.251 nan 8.190 nan 0.000 0.427 263 V N 5.982 125.942 119.914 0.077 0.000 2.370 263 V HA 0.474 4.594 4.120 0.000 0.000 0.283 263 V C -0.050 176.131 176.094 0.145 0.000 1.023 263 V CA -0.486 61.846 62.300 0.054 0.000 0.857 263 V CB 1.171 33.022 31.823 0.047 0.000 0.985 263 V HN 0.956 nan 8.190 nan 0.000 0.443 264 H N 4.982 124.079 119.070 0.045 0.000 2.767 264 H HA 0.416 4.972 4.556 0.000 0.000 0.316 264 H C -0.188 175.156 175.328 0.026 0.000 1.059 264 H CA -0.487 55.583 56.048 0.037 0.000 1.461 264 H CB 0.857 30.640 29.762 0.036 0.000 1.475 264 H HN 0.472 nan 8.280 nan 0.000 0.531 265 L N 0.000 121.302 121.223 0.131 0.000 2.949 265 L HA 0.000 4.340 4.340 0.000 0.000 0.249 265 L CA 0.000 54.882 54.840 0.071 0.000 0.813 265 L CB 0.000 42.087 42.059 0.047 0.000 0.961 265 L HN 0.000 nan 8.230 nan 0.000 0.502