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 3c3p_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXIPIVDSRI GAYLDGLLPE ADPVVAAXEQ IARERNIPIV DRQTGRLLYL DATA SEQUENCE LARIKQPQLV VVPGDGLGCA SWWFARAISI SSRVVXIDPD RDNVEHARRX DATA SEQUENCE LHDNGLIDRV ELQVGDPLGI AAGQRDIDIL FXDCDVFNGA DVLERXNRCL DATA SEQUENCE AKNALLIAVN ALRRGXXXXX XXXXXXXALR EFNHHLSRRR DFFTTIVPVG DATA SEQUENCE NGVLLGYRLS 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 0 G C 0.000 174.903 174.900 0.006 0.000 0.946 0 G CA 0.000 45.104 45.100 0.006 0.000 0.502 3 P HA 0.583 nan 4.420 nan 0.000 0.284 3 P C 0.194 177.500 177.300 0.009 0.000 1.253 3 P CA -0.196 62.909 63.100 0.009 0.000 0.800 3 P CB 2.031 33.736 31.700 0.008 0.000 0.961 4 I N 0.929 121.505 120.570 0.010 0.000 4.398 4 I HA 0.102 4.272 4.170 0.001 0.000 0.240 4 I C 0.336 176.459 176.117 0.011 0.000 1.053 4 I CA -0.225 61.081 61.300 0.010 0.000 1.750 4 I CB -0.169 37.837 38.000 0.010 0.000 1.561 4 I HN -0.012 nan 8.210 nan 0.000 0.454 5 V N 2.622 122.544 119.914 0.014 0.000 2.614 5 V HA 0.026 4.146 4.120 0.001 0.000 0.291 5 V C -0.251 175.854 176.094 0.018 0.000 1.049 5 V CA -0.338 61.972 62.300 0.018 0.000 1.038 5 V CB 0.729 32.566 31.823 0.024 0.000 0.980 5 V HN 0.352 nan 8.190 nan 0.000 0.481 6 D N 3.654 124.064 120.400 0.017 0.000 2.533 6 D HA -0.040 4.600 4.640 0.001 0.000 0.236 6 D C 1.334 177.648 176.300 0.023 0.000 1.137 6 D CA 0.686 54.696 54.000 0.015 0.000 0.867 6 D CB 1.151 41.956 40.800 0.010 0.000 1.170 6 D HN 0.521 nan 8.370 nan 0.000 0.474 7 S N 3.494 119.206 115.700 0.020 0.000 2.402 7 S HA -0.217 4.254 4.470 0.001 0.000 0.233 7 S C 1.788 176.408 174.600 0.034 0.000 1.030 7 S CA 1.142 59.357 58.200 0.024 0.000 1.003 7 S CB -0.087 63.124 63.200 0.019 0.000 0.813 7 S HN 0.557 nan 8.310 nan 0.000 0.477 8 R N 0.382 120.900 120.500 0.030 0.000 2.090 8 R HA 0.078 4.419 4.340 0.001 0.000 0.228 8 R C 1.974 178.313 176.300 0.065 0.000 1.110 8 R CA 0.964 57.086 56.100 0.038 0.000 0.973 8 R CB -0.283 30.027 30.300 0.016 0.000 0.869 8 R HN 0.339 nan 8.270 nan 0.000 0.440 9 I N 0.190 120.793 120.570 0.055 0.000 2.353 9 I HA -0.080 4.090 4.170 0.001 0.000 0.248 9 I C 2.434 178.630 176.117 0.131 0.000 1.119 9 I CA 1.356 62.709 61.300 0.089 0.000 1.417 9 I CB -1.456 36.574 38.000 0.049 0.000 1.078 9 I HN 0.256 nan 8.210 nan 0.000 0.421 10 G N 0.933 109.781 108.800 0.080 0.000 2.446 10 G HA2 -0.229 3.731 3.960 0.001 0.000 0.217 10 G HA3 -0.229 3.731 3.960 0.001 0.000 0.217 10 G C 1.866 176.805 174.900 0.064 0.000 1.168 10 G CA 1.020 46.157 45.100 0.062 0.000 0.771 10 G HN 0.470 nan 8.290 nan 0.000 0.551 11 A N -0.068 122.795 122.820 0.073 0.000 1.933 11 A HA -0.047 4.273 4.320 0.001 0.000 0.218 11 A C 2.211 179.844 177.584 0.082 0.000 1.175 11 A CA 1.776 53.851 52.037 0.064 0.000 0.628 11 A CB -0.665 18.373 19.000 0.063 0.000 0.814 11 A HN 0.537 nan 8.150 nan 0.000 0.444 12 Y N 0.496 120.799 120.300 0.005 0.000 2.163 12 Y HA -0.130 4.420 4.550 0.001 0.000 0.288 12 Y C 1.905 177.809 175.900 0.007 0.000 1.136 12 Y CA 1.855 59.958 58.100 0.006 0.000 1.147 12 Y CB -0.303 38.160 38.460 0.005 0.000 0.987 12 Y HN 0.198 nan 8.280 nan 0.000 0.509 13 L N -0.008 121.199 121.223 -0.027 0.000 2.083 13 L HA -0.207 4.133 4.340 0.001 0.000 0.209 13 L C 1.928 178.722 176.870 -0.127 0.000 1.083 13 L CA 1.449 56.220 54.840 -0.114 0.000 0.752 13 L CB -0.583 41.491 42.059 0.026 0.000 0.899 13 L HN 0.215 nan 8.230 nan 0.000 0.433 14 D N 0.161 120.521 120.400 -0.067 0.000 2.144 14 D HA -0.115 4.526 4.640 0.001 0.000 0.200 14 D C 2.172 178.426 176.300 -0.076 0.000 0.978 14 D CA 1.382 55.352 54.000 -0.050 0.000 0.833 14 D CB -0.363 40.428 40.800 -0.016 0.000 0.961 14 D HN 0.314 nan 8.370 nan 0.000 0.470 15 G N 0.447 109.180 108.800 -0.112 0.000 2.470 15 G HA2 -0.157 3.804 3.960 0.001 0.000 0.220 15 G HA3 -0.157 3.804 3.960 0.001 0.000 0.220 15 G C 1.558 176.365 174.900 -0.155 0.000 1.121 15 G CA 0.170 45.200 45.100 -0.117 0.000 0.766 15 G HN 0.272 nan 8.290 nan 0.000 0.553 16 L N -0.000 121.087 121.223 -0.225 0.000 2.509 16 L HA 0.284 4.624 4.340 0.001 0.000 0.222 16 L C 1.012 177.822 176.870 -0.099 0.000 1.123 16 L CA -0.390 54.335 54.840 -0.192 0.000 0.856 16 L CB -0.180 41.725 42.059 -0.257 0.000 0.985 16 L HN 0.094 nan 8.230 nan 0.000 0.456 17 L N 1.857 123.034 121.223 -0.075 0.000 2.514 17 L HA 0.061 4.402 4.340 0.001 0.000 0.280 17 L C -1.475 175.384 176.870 -0.019 0.000 1.223 17 L CA -1.144 53.677 54.840 -0.030 0.000 0.864 17 L CB -0.049 42.004 42.059 -0.011 0.000 1.118 17 L HN -0.033 nan 8.230 nan 0.000 0.494 18 P HA 0.037 nan 4.420 nan 0.000 0.282 18 P C -0.630 176.675 177.300 0.007 0.000 1.287 18 P CA -0.476 62.624 63.100 0.000 0.000 0.792 18 P CB 0.527 32.231 31.700 0.007 0.000 1.163 19 E N -0.796 119.407 120.200 0.004 0.000 2.465 19 E HA 0.299 4.649 4.350 0.001 0.000 0.260 19 E C 0.058 176.666 176.600 0.012 0.000 0.980 19 E CA -0.217 56.185 56.400 0.004 0.000 0.927 19 E CB -0.444 29.257 29.700 0.001 0.000 0.934 19 E HN 0.584 nan 8.360 nan 0.000 0.459 20 A N 4.313 127.139 122.820 0.011 0.000 2.425 20 A HA 0.239 4.560 4.320 0.001 0.000 0.249 20 A C 0.342 177.926 177.584 -0.001 0.000 1.084 20 A CA -0.156 51.889 52.037 0.014 0.000 0.781 20 A CB 0.378 19.382 19.000 0.006 0.000 1.019 20 A HN 0.802 nan 8.150 nan 0.000 0.490 21 D N 2.746 123.144 120.400 -0.004 0.000 2.383 21 D HA 0.176 4.817 4.640 0.001 0.000 0.252 21 D C -1.330 174.931 176.300 -0.064 0.000 1.166 21 D CA -1.761 52.228 54.000 -0.019 0.000 0.879 21 D CB 1.138 41.944 40.800 0.010 0.000 1.164 21 D HN 0.218 nan 8.370 nan 0.000 0.462 22 P HA -0.119 nan 4.420 nan 0.000 0.222 22 P C 1.534 178.770 177.300 -0.106 0.000 1.147 22 P CA 0.350 63.412 63.100 -0.062 0.000 0.790 22 P CB 0.402 32.079 31.700 -0.038 0.000 0.780 23 V N 0.198 120.030 119.914 -0.137 0.000 2.295 23 V HA -0.187 3.933 4.120 0.001 0.000 0.246 23 V C 2.761 178.613 176.094 -0.403 0.000 1.049 23 V CA 1.724 63.884 62.300 -0.233 0.000 1.024 23 V CB -1.143 30.549 31.823 -0.219 0.000 0.648 23 V HN -0.030 nan 8.190 nan 0.000 0.447 24 V N 0.219 119.846 119.914 -0.478 0.000 2.427 24 V HA -0.175 3.945 4.120 0.001 0.000 0.248 24 V C 2.656 178.609 176.094 -0.235 0.000 1.051 24 V CA 1.820 63.818 62.300 -0.504 0.000 1.048 24 V CB -0.976 30.589 31.823 -0.430 0.000 0.666 24 V HN 0.546 nan 8.190 nan 0.000 0.456 25 A N -0.084 122.644 122.820 -0.152 0.000 1.969 25 A HA 0.222 4.542 4.320 0.001 0.000 0.218 25 A C 1.664 179.202 177.584 -0.077 0.000 1.169 25 A CA 1.142 53.129 52.037 -0.084 0.000 0.635 25 A CB -0.473 18.493 19.000 -0.056 0.000 0.810 25 A HN 0.563 nan 8.150 nan 0.000 0.445 29 Q N 0.860 120.636 119.800 -0.041 0.000 2.230 29 Q HA 0.069 4.410 4.340 0.001 0.000 0.202 29 Q C 2.065 178.040 176.000 -0.041 0.000 0.963 29 Q CA 0.992 56.775 55.803 -0.033 0.000 0.866 29 Q CB 0.324 29.046 28.738 -0.026 0.000 0.931 29 Q HN 0.436 nan 8.270 nan 0.000 0.452 30 I N 0.402 120.938 120.570 -0.056 0.000 2.500 30 I HA -0.165 4.006 4.170 0.001 0.000 0.252 30 I C 2.131 178.187 176.117 -0.103 0.000 1.142 30 I CA 0.727 61.981 61.300 -0.078 0.000 1.451 30 I CB -0.202 37.734 38.000 -0.108 0.000 1.093 30 I HN 0.050 nan 8.210 nan 0.000 0.430 31 A N 1.047 123.806 122.820 -0.102 0.000 1.897 31 A HA -0.171 4.149 4.320 0.001 0.000 0.215 31 A C 2.651 180.204 177.584 -0.051 0.000 1.181 31 A CA 1.821 53.807 52.037 -0.085 0.000 0.620 31 A CB -0.815 18.146 19.000 -0.066 0.000 0.821 31 A HN 0.387 nan 8.150 nan 0.000 0.443 32 R N 0.773 121.248 120.500 -0.040 0.000 2.189 32 R HA -0.046 4.294 4.340 0.001 0.000 0.218 32 R C 1.770 178.054 176.300 -0.026 0.000 1.074 32 R CA 1.770 57.854 56.100 -0.027 0.000 0.991 32 R CB -1.158 29.130 30.300 -0.021 0.000 0.883 32 R HN 0.942 nan 8.270 nan 0.000 0.457 33 E N -0.635 119.546 120.200 -0.032 0.000 2.276 33 E HA -0.006 4.344 4.350 0.001 0.000 0.193 33 E C 1.623 178.207 176.600 -0.028 0.000 0.983 33 E CA 0.074 56.458 56.400 -0.026 0.000 0.861 33 E CB 0.155 29.840 29.700 -0.025 0.000 0.817 33 E HN 0.492 nan 8.360 nan 0.000 0.485 34 R N 0.021 120.498 120.500 -0.038 0.000 2.393 34 R HA 0.109 4.449 4.340 0.001 0.000 0.244 34 R C 0.251 176.532 176.300 -0.031 0.000 0.920 34 R CA 0.649 56.727 56.100 -0.037 0.000 1.076 34 R CB -0.113 30.156 30.300 -0.052 0.000 1.119 34 R HN 0.385 nan 8.270 nan 0.000 0.524 35 N N 1.489 120.172 118.700 -0.028 0.000 2.714 35 N HA -0.190 4.550 4.740 0.001 0.000 0.253 35 N C -0.215 175.282 175.510 -0.021 0.000 1.024 35 N CA 1.110 54.148 53.050 -0.021 0.000 0.726 35 N CB -2.280 36.197 38.487 -0.016 0.000 0.908 35 N HN 0.212 nan 8.380 nan 0.000 0.542 36 I N 0.178 120.732 120.570 -0.027 0.000 2.339 36 I HA 0.420 4.590 4.170 0.001 0.000 0.290 36 I C -2.026 174.086 176.117 -0.008 0.000 0.994 36 I CA -2.081 59.206 61.300 -0.022 0.000 1.191 36 I CB 1.911 39.886 38.000 -0.042 0.000 1.343 36 I HN 0.160 nan 8.210 nan 0.000 0.458 37 P HA 0.309 nan 4.420 nan 0.000 0.276 37 P C -0.845 176.482 177.300 0.045 0.000 1.235 37 P CA -0.001 63.113 63.100 0.024 0.000 0.772 37 P CB 0.750 32.467 31.700 0.028 0.000 0.871 38 I N -0.642 119.958 120.570 0.050 0.000 2.934 38 I HA 0.456 4.627 4.170 0.001 0.000 0.306 38 I C -0.449 175.724 176.117 0.094 0.000 1.110 38 I CA -1.674 59.673 61.300 0.078 0.000 1.019 38 I CB 2.164 40.199 38.000 0.057 0.000 1.227 38 I HN -0.121 nan 8.210 nan 0.000 0.434 39 V N 4.353 124.344 119.914 0.129 0.000 2.509 39 V HA -0.059 4.062 4.120 0.001 0.000 0.297 39 V C 0.206 176.342 176.094 0.070 0.000 1.014 39 V CA 0.411 62.774 62.300 0.105 0.000 1.127 39 V CB -0.377 31.506 31.823 0.100 0.000 0.925 39 V HN 0.962 nan 8.190 nan 0.000 0.480 40 D N 5.418 125.834 120.400 0.027 0.000 2.369 40 D HA 0.053 4.694 4.640 0.001 0.000 0.241 40 D C 1.120 177.402 176.300 -0.030 0.000 1.271 40 D CA -0.318 53.692 54.000 0.017 0.000 0.942 40 D CB 0.600 41.405 40.800 0.008 0.000 1.129 40 D HN 0.353 nan 8.370 nan 0.000 0.476 41 R N -0.886 119.620 120.500 0.010 0.000 2.081 41 R HA -0.121 4.220 4.340 0.001 0.000 0.235 41 R C 2.150 178.349 176.300 -0.169 0.000 1.131 41 R CA 1.169 57.265 56.100 -0.007 0.000 0.960 41 R CB -0.171 30.185 30.300 0.092 0.000 0.856 41 R HN 0.513 nan 8.270 nan 0.000 0.436 42 Q N -0.227 119.508 119.800 -0.108 0.000 2.124 42 Q HA -0.098 4.242 4.340 0.001 0.000 0.202 42 Q C 2.011 177.904 176.000 -0.179 0.000 0.977 42 Q CA 1.726 57.461 55.803 -0.114 0.000 0.850 42 Q CB -0.253 28.453 28.738 -0.055 0.000 0.901 42 Q HN 0.346 nan 8.270 nan 0.000 0.429 43 T N 0.158 114.597 114.554 -0.191 0.000 2.812 43 T HA -0.056 4.294 4.350 0.001 0.000 0.264 43 T C 1.813 176.265 174.700 -0.412 0.000 1.042 43 T CA 1.266 63.248 62.100 -0.198 0.000 1.140 43 T CB -0.451 68.360 68.868 -0.096 0.000 0.870 43 T HN 0.517 nan 8.240 nan 0.000 0.445 44 G N 1.540 109.874 108.800 -0.778 0.000 2.418 44 G HA2 -0.205 3.755 3.960 0.001 0.000 0.217 44 G HA3 -0.205 3.755 3.960 0.001 0.000 0.217 44 G C 1.713 175.732 174.900 -1.468 0.000 1.158 44 G CA 0.302 44.337 45.100 -1.774 0.000 0.771 44 G HN 0.406 nan 8.290 nan 0.000 0.545 45 R N -0.653 119.243 120.500 -1.007 0.000 2.096 45 R HA 0.001 4.342 4.340 0.001 0.000 0.235 45 R C 2.429 178.649 176.300 -0.133 0.000 1.127 45 R CA 1.020 56.892 56.100 -0.381 0.000 0.968 45 R CB -0.437 29.756 30.300 -0.179 0.000 0.861 45 R HN 0.375 nan 8.270 nan 0.000 0.440 46 L N 1.042 122.163 121.223 -0.171 0.000 2.093 46 L HA -0.101 4.240 4.340 0.001 0.000 0.208 46 L C 1.907 178.765 176.870 -0.020 0.000 1.085 46 L CA 1.532 56.341 54.840 -0.052 0.000 0.755 46 L CB -0.278 41.756 42.059 -0.041 0.000 0.904 46 L HN 0.121 nan 8.230 nan 0.000 0.435 47 L N -1.732 119.420 121.223 -0.119 0.000 2.017 47 L HA -0.273 4.067 4.340 0.001 0.000 0.208 47 L C 2.546 179.412 176.870 -0.006 0.000 1.073 47 L CA 1.879 56.653 54.840 -0.109 0.000 0.745 47 L CB -0.964 40.817 42.059 -0.463 0.000 0.894 47 L HN 0.343 nan 8.230 nan 0.000 0.432 48 Y N 0.661 120.910 120.300 -0.084 0.000 2.128 48 Y HA -0.327 4.224 4.550 0.001 0.000 0.284 48 Y C 2.501 178.447 175.900 0.077 0.000 1.154 48 Y CA 1.884 60.024 58.100 0.066 0.000 1.149 48 Y CB -0.216 38.351 38.460 0.177 0.000 0.976 48 Y HN 0.028 nan 8.280 nan 0.000 0.505 49 L N -0.473 120.857 121.223 0.179 0.000 2.046 49 L HA -0.211 4.129 4.340 0.001 0.000 0.208 49 L C 2.235 179.121 176.870 0.025 0.000 1.077 49 L CA 1.522 56.421 54.840 0.097 0.000 0.747 49 L CB -0.425 41.714 42.059 0.133 0.000 0.896 49 L HN 0.339 nan 8.230 nan 0.000 0.432 50 L N -0.539 120.724 121.223 0.067 0.000 2.083 50 L HA -0.189 4.151 4.340 0.001 0.000 0.209 50 L C 2.752 179.675 176.870 0.087 0.000 1.083 50 L CA 1.087 55.982 54.840 0.093 0.000 0.752 50 L CB -0.805 41.342 42.059 0.147 0.000 0.899 50 L HN 0.361 nan 8.230 nan 0.000 0.433 51 A N -0.411 122.465 122.820 0.093 0.000 1.898 51 A HA -0.139 4.181 4.320 0.001 0.000 0.216 51 A C 2.360 179.916 177.584 -0.046 0.000 1.181 51 A CA 0.982 53.072 52.037 0.087 0.000 0.620 51 A CB -0.302 18.828 19.000 0.217 0.000 0.819 51 A HN 0.201 nan 8.150 nan 0.000 0.442 52 R N 0.391 120.785 120.500 -0.176 0.000 2.081 52 R HA -0.138 4.202 4.340 0.001 0.000 0.235 52 R C 2.096 178.357 176.300 -0.066 0.000 1.131 52 R CA 1.782 57.771 56.100 -0.184 0.000 0.960 52 R CB -1.093 29.051 30.300 -0.260 0.000 0.856 52 R HN 0.850 nan 8.270 nan 0.000 0.436 53 I N -1.405 119.149 120.570 -0.028 0.000 2.617 53 I HA -0.016 4.155 4.170 0.001 0.000 0.256 53 I C 2.110 178.237 176.117 0.017 0.000 1.167 53 I CA 1.155 62.456 61.300 0.001 0.000 1.469 53 I CB -0.171 37.837 38.000 0.013 0.000 1.098 53 I HN -0.129 nan 8.210 nan 0.000 0.436 54 K N 1.639 122.057 120.400 0.031 0.000 2.103 54 K HA -0.032 4.289 4.320 0.001 0.000 0.204 54 K C 0.797 177.414 176.600 0.029 0.000 1.052 54 K CA 0.991 57.309 56.287 0.051 0.000 0.945 54 K CB -0.180 32.364 32.500 0.073 0.000 0.722 54 K HN 0.473 nan 8.250 nan 0.000 0.443 55 Q N 0.791 120.595 119.800 0.008 0.000 2.460 55 Q HA -0.137 4.203 4.340 0.001 0.000 0.311 55 Q C -2.299 173.701 176.000 -0.001 0.000 1.396 55 Q CA 0.227 56.028 55.803 -0.004 0.000 0.838 55 Q CB -1.338 27.399 28.738 -0.003 0.000 1.140 55 Q HN 0.391 nan 8.270 nan 0.000 0.415 56 P HA -0.014 nan 4.420 nan 0.000 0.274 56 P C 0.165 177.454 177.300 -0.018 0.000 1.231 56 P CA -0.031 63.062 63.100 -0.012 0.000 0.790 56 P CB 0.968 32.652 31.700 -0.027 0.000 0.951 57 Q N 0.218 120.006 119.800 -0.020 0.000 2.339 57 Q HA 0.145 4.486 4.340 0.001 0.000 0.205 57 Q C -0.029 175.955 176.000 -0.025 0.000 0.925 57 Q CA 0.533 56.324 55.803 -0.019 0.000 0.898 57 Q CB 0.246 28.975 28.738 -0.015 0.000 1.013 57 Q HN 0.355 nan 8.270 nan 0.000 0.504 58 L N 0.238 121.440 121.223 -0.035 0.000 2.476 58 L HA 0.407 4.747 4.340 0.001 0.000 0.269 58 L C -1.581 175.243 176.870 -0.076 0.000 0.965 58 L CA -0.645 54.167 54.840 -0.046 0.000 0.845 58 L CB 2.123 44.162 42.059 -0.034 0.000 1.259 58 L HN -0.322 nan 8.230 nan 0.000 0.403 59 V N 5.481 125.331 119.914 -0.106 0.000 2.487 59 V HA 0.658 4.778 4.120 0.001 0.000 0.298 59 V C -0.587 175.421 176.094 -0.142 0.000 1.028 59 V CA -0.696 61.485 62.300 -0.197 0.000 0.860 59 V CB 1.960 33.571 31.823 -0.354 0.000 0.991 59 V HN 0.489 nan 8.190 nan 0.000 0.427 60 V N 5.326 125.167 119.914 -0.122 0.000 2.448 60 V HA 0.488 4.608 4.120 0.001 0.000 0.295 60 V C -0.330 175.764 176.094 -0.001 0.000 1.025 60 V CA -0.567 61.703 62.300 -0.050 0.000 0.859 60 V CB 2.045 33.848 31.823 -0.034 0.000 0.988 60 V HN 0.608 nan 8.190 nan 0.000 0.431 61 V N 6.972 126.916 119.914 0.050 0.000 2.289 61 V HA 0.341 4.461 4.120 0.001 0.000 0.272 61 V C -2.502 173.687 176.094 0.158 0.000 1.026 61 V CA -1.595 60.801 62.300 0.161 0.000 0.807 61 V CB 1.468 33.366 31.823 0.126 0.000 1.044 61 V HN 0.747 nan 8.190 nan 0.000 0.443 62 P HA 0.443 nan 4.420 nan 0.000 0.283 62 P C 0.343 177.787 177.300 0.241 0.000 1.412 62 P CA 0.386 63.541 63.100 0.092 0.000 0.912 62 P CB 0.996 32.633 31.700 -0.105 0.000 1.132 63 G N 2.334 111.287 108.800 0.255 0.000 3.322 63 G HA2 0.062 4.023 3.960 0.001 0.000 0.686 63 G HA3 0.062 4.023 3.960 0.001 0.000 0.686 63 G C -1.418 173.647 174.900 0.275 0.000 1.015 63 G CA -0.771 44.501 45.100 0.287 0.000 0.826 63 G HN 0.592 nan 8.290 nan 0.000 0.538 64 D N 0.965 121.483 120.400 0.197 0.000 2.312 64 D HA 0.491 5.132 4.640 0.001 0.000 0.229 64 D C 0.704 177.081 176.300 0.128 0.000 1.337 64 D CA 0.754 54.859 54.000 0.176 0.000 0.964 64 D CB 0.339 41.227 40.800 0.147 0.000 1.456 64 D HN 1.032 nan 8.370 nan 0.000 0.547 65 G N 3.145 112.015 108.800 0.116 0.000 2.248 65 G HA2 0.320 4.280 3.960 0.001 0.000 0.260 65 G HA3 0.320 4.280 3.960 0.001 0.000 0.260 65 G C 1.231 176.159 174.900 0.046 0.000 1.214 65 G CA 0.122 45.261 45.100 0.065 0.000 0.979 65 G HN 0.851 nan 8.290 nan 0.000 0.454 66 L N 1.246 122.477 121.223 0.015 0.000 4.555 66 L HA -0.286 4.054 4.340 0.001 0.000 0.431 66 L C 1.932 178.912 176.870 0.183 0.000 1.136 66 L CA 0.714 55.552 54.840 -0.004 0.000 0.972 66 L CB -1.478 40.434 42.059 -0.244 0.000 1.999 66 L HN 1.503 nan 8.230 nan 0.000 0.900 67 G N -1.334 107.557 108.800 0.152 0.000 2.179 67 G HA2 -0.417 3.544 3.960 0.001 0.000 0.257 67 G HA3 -0.417 3.544 3.960 0.001 0.000 0.257 67 G C 1.028 176.042 174.900 0.191 0.000 1.010 67 G CA 0.747 45.950 45.100 0.173 0.000 0.736 67 G HN 0.569 nan 8.290 nan 0.000 0.513 68 C N -0.268 119.126 119.300 0.157 0.000 2.432 68 C HA 0.189 4.649 4.460 0.001 0.000 0.277 68 C C 3.337 178.508 174.990 0.303 0.000 1.249 68 C CA 2.216 61.349 59.018 0.193 0.000 1.725 68 C CB -1.051 26.788 27.740 0.167 0.000 2.028 68 C HN 1.264 nan 8.230 nan 0.000 0.477 69 A N -0.106 122.792 122.820 0.130 0.000 1.898 69 A HA -0.091 4.229 4.320 0.001 0.000 0.216 69 A C 2.356 180.007 177.584 0.112 0.000 1.181 69 A CA 2.269 54.259 52.037 -0.078 0.000 0.620 69 A CB -0.966 17.599 19.000 -0.725 0.000 0.819 69 A HN 0.646 nan 8.150 nan 0.000 0.442 70 S N -1.830 113.984 115.700 0.191 0.000 2.419 70 S HA -0.178 4.293 4.470 0.001 0.000 0.233 70 S C 1.456 176.189 174.600 0.222 0.000 1.016 70 S CA 1.209 59.559 58.200 0.250 0.000 0.974 70 S CB -0.436 62.871 63.200 0.178 0.000 0.786 70 S HN 0.795 nan 8.310 nan 0.000 0.492 71 W N 1.081 122.389 121.300 0.013 0.000 2.379 71 W HA -0.085 4.576 4.660 0.001 0.000 0.307 71 W C 1.478 177.906 176.519 -0.151 0.000 1.200 71 W CA 1.040 58.318 57.345 -0.113 0.000 1.297 71 W CB -0.482 28.841 29.460 -0.228 0.000 1.140 71 W HN 0.292 nan 8.180 nan 0.000 0.507 72 W N -0.787 120.562 121.300 0.082 0.000 2.381 72 W HA -0.117 4.543 4.660 0.001 0.000 0.301 72 W C 2.186 178.618 176.519 -0.145 0.000 1.205 72 W CA 1.169 58.447 57.345 -0.112 0.000 1.285 72 W CB -1.275 28.088 29.460 -0.162 0.000 1.133 72 W HN -0.215 nan 8.180 nan 0.000 0.521 73 F N 0.195 120.262 119.950 0.194 0.000 2.146 73 F HA -0.105 4.423 4.527 0.001 0.000 0.298 73 F C 2.438 178.231 175.800 -0.012 0.000 1.096 73 F CA 1.317 59.364 58.000 0.077 0.000 1.275 73 F CB -1.511 37.516 39.000 0.046 0.000 1.008 73 F HN -0.132 nan 8.300 nan 0.000 0.480 74 A N 0.286 123.172 122.820 0.110 0.000 1.978 74 A HA -0.191 4.130 4.320 0.001 0.000 0.220 74 A C 2.291 179.828 177.584 -0.078 0.000 1.170 74 A CA 1.434 53.464 52.037 -0.013 0.000 0.636 74 A CB -0.634 18.321 19.000 -0.075 0.000 0.810 74 A HN 0.329 nan 8.150 nan 0.000 0.448 75 R N -0.780 119.627 120.500 -0.155 0.000 2.235 75 R HA 0.048 4.388 4.340 0.001 0.000 0.213 75 R C 1.837 178.198 176.300 0.102 0.000 1.059 75 R CA 0.902 56.931 56.100 -0.118 0.000 0.997 75 R CB -0.232 29.897 30.300 -0.285 0.000 0.884 75 R HN 0.491 nan 8.270 nan 0.000 0.462 76 A N 1.168 124.017 122.820 0.048 0.000 2.308 76 A HA 0.187 4.508 4.320 0.001 0.000 0.217 76 A C 0.980 178.515 177.584 -0.081 0.000 1.216 76 A CA -0.249 51.701 52.037 -0.145 0.000 0.864 76 A CB 0.029 18.853 19.000 -0.294 0.000 0.902 76 A HN 0.299 nan 8.150 nan 0.000 0.499 77 I N -2.585 117.972 120.570 -0.020 0.000 2.797 77 I HA 0.687 4.857 4.170 0.001 0.000 0.307 77 I C 0.187 176.294 176.117 -0.016 0.000 1.033 77 I CA -0.784 60.506 61.300 -0.016 0.000 1.071 77 I CB 2.064 40.064 38.000 -0.001 0.000 1.255 77 I HN 0.046 nan 8.210 nan 0.000 0.445 78 S N 3.557 119.247 115.700 -0.015 0.000 2.634 78 S HA 0.408 4.878 4.470 0.001 0.000 0.261 78 S C 0.933 175.525 174.600 -0.013 0.000 1.271 78 S CA -0.696 57.496 58.200 -0.013 0.000 0.985 78 S CB 1.134 64.327 63.200 -0.011 0.000 0.968 78 S HN 0.713 nan 8.310 nan 0.000 0.568 79 I N 1.234 121.797 120.570 -0.013 0.000 2.614 79 I HA -0.139 4.032 4.170 0.001 0.000 0.258 79 I C 2.377 178.488 176.117 -0.010 0.000 1.189 79 I CA 1.220 62.512 61.300 -0.012 0.000 1.462 79 I CB -0.598 37.395 38.000 -0.013 0.000 1.092 79 I HN 0.843 nan 8.210 nan 0.000 0.442 80 S N -1.100 114.595 115.700 -0.009 0.000 2.527 80 S HA 0.110 4.580 4.470 0.001 0.000 0.222 80 S C 0.944 175.538 174.600 -0.009 0.000 0.985 80 S CA -0.329 57.866 58.200 -0.008 0.000 0.921 80 S CB -0.071 63.124 63.200 -0.008 0.000 0.772 80 S HN 0.205 nan 8.310 nan 0.000 0.529 81 S N 1.313 117.006 115.700 -0.010 0.000 2.745 81 S HA 0.727 5.198 4.470 0.001 0.000 0.292 81 S C -0.260 174.334 174.600 -0.011 0.000 1.133 81 S CA -0.900 57.293 58.200 -0.012 0.000 0.998 81 S CB 0.857 64.049 63.200 -0.014 0.000 1.087 81 S HN 0.250 nan 8.310 nan 0.000 0.551 82 R N 0.431 120.923 120.500 -0.013 0.000 2.698 82 R HA 0.561 4.902 4.340 0.001 0.000 0.275 82 R C -1.759 174.530 176.300 -0.018 0.000 1.001 82 R CA -0.602 55.492 56.100 -0.011 0.000 0.896 82 R CB 1.548 31.843 30.300 -0.009 0.000 1.218 82 R HN 0.436 nan 8.270 nan 0.000 0.462 83 V N 2.691 122.602 119.914 -0.005 0.000 2.417 83 V HA 0.491 4.611 4.120 0.001 0.000 0.291 83 V C 0.243 176.342 176.094 0.008 0.000 1.024 83 V CA -0.666 61.631 62.300 -0.005 0.000 0.861 83 V CB 1.881 33.725 31.823 0.036 0.000 0.985 83 V HN 0.432 nan 8.190 nan 0.000 0.436 87 D N 6.702 127.155 120.400 0.089 0.000 2.927 87 D HA 0.404 5.045 4.640 0.001 0.000 0.219 87 D C -2.400 173.944 176.300 0.073 0.000 1.248 87 D CA -1.497 52.560 54.000 0.095 0.000 0.861 87 D CB 3.805 44.663 40.800 0.096 0.000 1.677 87 D HN 0.181 nan 8.370 nan 0.000 0.511 88 P HA 0.017 nan 4.420 nan 0.000 0.229 88 P C 0.122 177.446 177.300 0.040 0.000 1.160 88 P CA 0.476 63.606 63.100 0.051 0.000 0.777 88 P CB 0.510 32.237 31.700 0.046 0.000 0.814 89 D N -0.054 120.372 120.400 0.042 0.000 2.249 89 D HA 0.045 4.686 4.640 0.001 0.000 0.246 89 D C 1.523 177.846 176.300 0.039 0.000 1.114 89 D CA -0.303 53.718 54.000 0.034 0.000 0.854 89 D CB 1.275 42.092 40.800 0.028 0.000 1.132 89 D HN -0.215 nan 8.370 nan 0.000 0.461 90 R N 2.399 122.919 120.500 0.032 0.000 2.152 90 R HA -0.080 4.260 4.340 0.001 0.000 0.232 90 R C 0.792 177.116 176.300 0.040 0.000 1.117 90 R CA 1.163 57.283 56.100 0.034 0.000 0.981 90 R CB -0.961 29.354 30.300 0.025 0.000 0.870 90 R HN 0.472 nan 8.270 nan 0.000 0.451 91 D N 0.598 121.021 120.400 0.038 0.000 2.224 91 D HA 0.015 4.656 4.640 0.001 0.000 0.205 91 D C 1.288 177.632 176.300 0.072 0.000 0.965 91 D CA 0.963 54.991 54.000 0.047 0.000 0.852 91 D CB -0.351 40.466 40.800 0.027 0.000 0.947 91 D HN 0.347 nan 8.370 nan 0.000 0.494 92 N N 0.317 119.055 118.700 0.063 0.000 2.135 92 N HA -0.078 4.663 4.740 0.001 0.000 0.186 92 N C 2.063 177.639 175.510 0.111 0.000 1.027 92 N CA 0.456 53.554 53.050 0.080 0.000 0.849 92 N CB -0.313 38.214 38.487 0.065 0.000 1.002 92 N HN 0.039 nan 8.380 nan 0.000 0.425 93 V N 1.495 121.460 119.914 0.085 0.000 2.343 93 V HA -0.188 3.933 4.120 0.001 0.000 0.247 93 V C 2.374 178.514 176.094 0.077 0.000 1.051 93 V CA 1.679 64.026 62.300 0.079 0.000 1.036 93 V CB -0.499 31.360 31.823 0.060 0.000 0.654 93 V HN 0.269 nan 8.190 nan 0.000 0.451 94 E N -0.207 120.035 120.200 0.071 0.000 2.106 94 E HA -0.243 4.108 4.350 0.001 0.000 0.192 94 E C 2.232 178.868 176.600 0.060 0.000 0.984 94 E CA 1.473 57.905 56.400 0.053 0.000 0.806 94 E CB -0.456 29.269 29.700 0.042 0.000 0.750 94 E HN 0.718 nan 8.360 nan 0.000 0.458 95 H N -0.379 118.700 119.070 0.015 0.000 2.353 95 H HA -0.045 4.512 4.556 0.001 0.000 0.300 95 H C 1.715 177.057 175.328 0.023 0.000 1.090 95 H CA 1.759 57.813 56.048 0.009 0.000 1.327 95 H CB -0.022 29.741 29.762 0.001 0.000 1.383 95 H HN 0.291 nan 8.280 nan 0.000 0.508 96 A N 0.683 123.566 122.820 0.105 0.000 1.898 96 A HA -0.154 4.167 4.320 0.001 0.000 0.216 96 A C 2.776 180.385 177.584 0.042 0.000 1.181 96 A CA 1.337 53.426 52.037 0.086 0.000 0.620 96 A CB -0.554 18.526 19.000 0.133 0.000 0.819 96 A HN 0.337 nan 8.150 nan 0.000 0.442 97 R N -0.198 120.325 120.500 0.038 0.000 2.083 97 R HA -0.039 4.301 4.340 0.001 0.000 0.237 97 R C 1.456 177.776 176.300 0.033 0.000 1.137 97 R CA 1.466 57.590 56.100 0.039 0.000 0.951 97 R CB -1.027 29.287 30.300 0.023 0.000 0.851 97 R HN 0.740 nan 8.270 nan 0.000 0.434 101 H N 1.350 120.422 119.070 0.003 0.000 2.357 101 H HA -0.114 4.443 4.556 0.001 0.000 0.301 101 H C 1.027 176.353 175.328 -0.003 0.000 1.082 101 H CA 2.115 58.161 56.048 -0.003 0.000 1.342 101 H CB 0.463 30.220 29.762 -0.008 0.000 1.389 101 H HN 0.292 nan 8.280 nan 0.000 0.511 102 D N 0.355 120.819 120.400 0.106 0.000 2.178 102 D HA -0.108 4.533 4.640 0.001 0.000 0.201 102 D C 1.302 177.596 176.300 -0.010 0.000 0.980 102 D CA 0.878 54.910 54.000 0.053 0.000 0.842 102 D CB -0.191 40.642 40.800 0.054 0.000 0.948 102 D HN 0.513 nan 8.370 nan 0.000 0.472 103 N N -0.762 117.937 118.700 -0.002 0.000 2.236 103 N HA 0.108 4.849 4.740 0.001 0.000 0.196 103 N C 1.221 176.695 175.510 -0.059 0.000 1.114 103 N CA 0.590 53.631 53.050 -0.016 0.000 0.859 103 N CB 1.838 40.341 38.487 0.027 0.000 0.982 103 N HN 0.168 nan 8.380 nan 0.000 0.493 104 G N 1.553 110.296 108.800 -0.094 0.000 2.234 104 G HA2 -0.290 3.670 3.960 0.001 0.000 0.260 104 G HA3 -0.290 3.670 3.960 0.001 0.000 0.260 104 G C 0.818 175.673 174.900 -0.076 0.000 0.987 104 G CA 0.113 45.144 45.100 -0.115 0.000 0.625 104 G HN 0.332 nan 8.290 nan 0.000 0.532 105 L N 0.262 121.450 121.223 -0.059 0.000 2.633 105 L HA 0.171 4.512 4.340 0.001 0.000 0.235 105 L C 2.475 179.331 176.870 -0.023 0.000 1.163 105 L CA 0.446 55.255 54.840 -0.051 0.000 0.859 105 L CB -0.310 41.698 42.059 -0.085 0.000 0.973 105 L HN 0.335 nan 8.230 nan 0.000 0.451 106 I N 1.185 121.749 120.570 -0.010 0.000 2.916 106 I HA -0.248 3.923 4.170 0.001 0.000 0.267 106 I C 1.944 178.069 176.117 0.012 0.000 1.263 106 I CA 1.187 62.500 61.300 0.022 0.000 1.471 106 I CB -0.298 37.738 38.000 0.061 0.000 1.089 106 I HN 0.366 nan 8.210 nan 0.000 0.468 107 D N 0.858 121.253 120.400 -0.008 0.000 2.348 107 D HA -0.211 4.429 4.640 0.001 0.000 0.216 107 D C 1.577 177.874 176.300 -0.005 0.000 0.970 107 D CA 0.851 54.846 54.000 -0.008 0.000 0.889 107 D CB -0.370 40.418 40.800 -0.021 0.000 0.912 107 D HN 0.604 nan 8.370 nan 0.000 0.524 108 R N -0.465 120.033 120.500 -0.004 0.000 2.592 108 R HA 0.378 4.719 4.340 0.001 0.000 0.439 108 R C -1.168 175.134 176.300 0.005 0.000 0.995 108 R CA -0.404 55.694 56.100 -0.003 0.000 1.141 108 R CB 0.238 30.532 30.300 -0.010 0.000 1.495 108 R HN -0.024 nan 8.270 nan 0.000 0.579 109 V N 1.255 121.177 119.914 0.013 0.000 2.577 109 V HA 0.316 4.437 4.120 0.001 0.000 0.303 109 V C -0.716 175.396 176.094 0.029 0.000 1.042 109 V CA -0.723 61.592 62.300 0.025 0.000 0.872 109 V CB 2.054 33.899 31.823 0.037 0.000 0.998 109 V HN 0.295 nan 8.190 nan 0.000 0.423 110 E N 5.117 125.334 120.200 0.027 0.000 2.113 110 E HA 0.607 4.957 4.350 0.001 0.000 0.273 110 E C -1.565 175.056 176.600 0.036 0.000 0.924 110 E CA -0.536 55.881 56.400 0.027 0.000 0.764 110 E CB 1.187 30.898 29.700 0.019 0.000 1.104 110 E HN 0.630 nan 8.360 nan 0.000 0.406 111 L N 4.224 125.471 121.223 0.040 0.000 2.322 111 L HA 0.452 4.792 4.340 0.001 0.000 0.281 111 L C -0.204 176.690 176.870 0.041 0.000 1.014 111 L CA -0.697 54.171 54.840 0.047 0.000 0.815 111 L CB 1.712 43.803 42.059 0.053 0.000 1.247 111 L HN 0.501 nan 8.230 nan 0.000 0.421 112 Q N 2.545 122.372 119.800 0.044 0.000 2.359 112 Q HA 0.511 4.852 4.340 0.001 0.000 0.274 112 Q C -1.318 174.708 176.000 0.045 0.000 1.074 112 Q CA -0.867 54.959 55.803 0.039 0.000 0.810 112 Q CB 3.543 32.302 28.738 0.034 0.000 1.342 112 Q HN 0.329 nan 8.270 nan 0.000 0.427 113 V N 1.701 121.638 119.914 0.039 0.000 2.383 113 V HA 0.804 4.925 4.120 0.001 0.000 0.275 113 V C 0.434 176.550 176.094 0.037 0.000 1.036 113 V CA 0.308 62.632 62.300 0.040 0.000 0.889 113 V CB 0.729 32.572 31.823 0.033 0.000 0.985 113 V HN 0.980 nan 8.190 nan 0.000 0.459 114 G N 4.097 112.922 108.800 0.043 0.000 2.344 114 G HA2 0.218 4.178 3.960 0.001 0.000 0.282 114 G HA3 0.218 4.178 3.960 0.001 0.000 0.282 114 G C -1.572 173.358 174.900 0.051 0.000 1.281 114 G CA -0.778 44.346 45.100 0.040 0.000 0.877 114 G HN 0.578 nan 8.290 nan 0.000 0.494 115 D N 0.607 121.035 120.400 0.047 0.000 2.339 115 D HA 0.500 5.141 4.640 0.001 0.000 0.256 115 D C -0.970 175.370 176.300 0.068 0.000 1.214 115 D CA -1.486 52.550 54.000 0.060 0.000 0.877 115 D CB 1.771 42.600 40.800 0.048 0.000 1.111 115 D HN -0.022 nan 8.370 nan 0.000 0.478 116 P HA -0.156 nan 4.420 nan 0.000 0.214 116 P C 1.338 178.645 177.300 0.012 0.000 1.163 116 P CA 1.080 64.235 63.100 0.092 0.000 0.889 116 P CB 0.202 32.028 31.700 0.210 0.000 0.790 117 L N -1.780 119.441 121.223 -0.002 0.000 2.179 117 L HA 0.041 4.381 4.340 0.001 0.000 0.208 117 L C 2.622 179.476 176.870 -0.028 0.000 1.096 117 L CA 1.323 56.123 54.840 -0.066 0.000 0.779 117 L CB -1.439 40.567 42.059 -0.089 0.000 0.922 117 L HN 0.072 nan 8.230 nan 0.000 0.443 118 G N 0.661 109.463 108.800 0.004 0.000 2.446 118 G HA2 -0.226 3.735 3.960 0.001 0.000 0.217 118 G HA3 -0.226 3.735 3.960 0.001 0.000 0.217 118 G C 1.569 176.470 174.900 0.002 0.000 1.168 118 G CA 0.731 45.835 45.100 0.006 0.000 0.771 118 G HN 0.266 nan 8.290 nan 0.000 0.551 119 I N 1.013 121.587 120.570 0.007 0.000 2.333 119 I HA -0.011 4.160 4.170 0.001 0.000 0.246 119 I C 3.236 179.350 176.117 -0.004 0.000 1.106 119 I CA 0.713 62.016 61.300 0.006 0.000 1.411 119 I CB -0.154 37.855 38.000 0.016 0.000 1.082 119 I HN 0.231 nan 8.210 nan 0.000 0.420 120 A N 0.984 123.796 122.820 -0.014 0.000 1.933 120 A HA -0.152 4.169 4.320 0.001 0.000 0.218 120 A C 2.482 180.049 177.584 -0.029 0.000 1.175 120 A CA 1.701 53.722 52.037 -0.027 0.000 0.628 120 A CB -0.718 18.250 19.000 -0.054 0.000 0.814 120 A HN 0.419 nan 8.150 nan 0.000 0.444 121 A N -0.698 122.104 122.820 -0.029 0.000 2.125 121 A HA 0.150 4.470 4.320 0.001 0.000 0.219 121 A C 2.065 179.640 177.584 -0.015 0.000 1.156 121 A CA 1.581 53.603 52.037 -0.024 0.000 0.671 121 A CB -0.901 18.085 19.000 -0.022 0.000 0.794 121 A HN 0.754 nan 8.150 nan 0.000 0.459 122 G N -1.649 107.144 108.800 -0.011 0.000 2.985 122 G HA2 0.188 4.149 3.960 0.001 0.000 0.209 122 G HA3 0.188 4.149 3.960 0.001 0.000 0.209 122 G C 0.624 175.519 174.900 -0.007 0.000 1.165 122 G CA -0.213 44.883 45.100 -0.007 0.000 0.776 122 G HN 0.423 nan 8.290 nan 0.000 0.541 123 Q N 0.370 120.164 119.800 -0.011 0.000 2.260 123 Q HA 0.472 4.812 4.340 0.001 0.000 0.242 123 Q C -0.207 175.785 176.000 -0.012 0.000 0.932 123 Q CA 0.010 55.806 55.803 -0.012 0.000 0.891 123 Q CB 1.366 30.095 28.738 -0.015 0.000 1.222 123 Q HN 0.087 nan 8.270 nan 0.000 0.453 124 R N 1.090 121.583 120.500 -0.012 0.000 2.744 124 R HA 0.232 4.573 4.340 0.001 0.000 0.279 124 R C -0.777 175.514 176.300 -0.015 0.000 0.977 124 R CA -0.666 55.427 56.100 -0.012 0.000 0.906 124 R CB 0.998 31.291 30.300 -0.010 0.000 1.197 124 R HN 0.619 nan 8.270 nan 0.000 0.463 125 D N 1.310 121.700 120.400 -0.016 0.000 2.699 125 D HA -0.188 4.453 4.640 0.001 0.000 0.239 125 D C -0.219 176.067 176.300 -0.023 0.000 1.136 125 D CA 0.809 54.797 54.000 -0.020 0.000 0.668 125 D CB -0.901 39.888 40.800 -0.019 0.000 1.060 125 D HN 0.433 nan 8.370 nan 0.000 0.429 126 I N 0.854 121.411 120.570 -0.022 0.000 2.533 126 I HA -0.036 4.134 4.170 0.001 0.000 0.284 126 I C 1.685 177.786 176.117 -0.026 0.000 1.109 126 I CA 0.001 61.285 61.300 -0.026 0.000 1.412 126 I CB 0.639 38.626 38.000 -0.023 0.000 1.396 126 I HN -0.112 nan 8.210 nan 0.000 0.543 127 D N 6.201 126.581 120.400 -0.034 0.000 2.216 127 D HA 0.218 4.858 4.640 0.001 0.000 0.208 127 D C 0.467 176.754 176.300 -0.021 0.000 0.960 127 D CA 1.297 55.280 54.000 -0.027 0.000 0.861 127 D CB 0.726 41.511 40.800 -0.025 0.000 0.985 127 D HN 0.339 nan 8.370 nan 0.000 0.493 128 I N 1.366 121.903 120.570 -0.054 0.000 2.512 128 I HA 0.194 4.364 4.170 0.001 0.000 0.287 128 I C -1.321 174.748 176.117 -0.081 0.000 1.069 128 I CA -0.895 60.366 61.300 -0.066 0.000 1.056 128 I CB 2.847 40.750 38.000 -0.161 0.000 1.229 128 I HN -0.216 nan 8.210 nan 0.000 0.429 129 L N 7.490 128.709 121.223 -0.006 0.000 2.294 129 L HA 0.530 4.871 4.340 0.001 0.000 0.283 129 L C -0.924 175.992 176.870 0.077 0.000 1.015 129 L CA -0.040 54.807 54.840 0.011 0.000 0.831 129 L CB 1.065 43.128 42.059 0.006 0.000 1.217 129 L HN 0.416 nan 8.230 nan 0.000 0.420 133 C N 2.080 121.396 119.300 0.026 0.000 2.430 133 C HA -0.075 4.386 4.460 0.001 0.000 0.288 133 C C 1.965 176.958 174.990 0.006 0.000 1.448 133 C CA 1.126 60.164 59.018 0.033 0.000 1.784 133 C CB -0.980 26.799 27.740 0.066 0.000 1.776 133 C HN 0.664 nan 8.230 nan 0.000 0.547 134 D N 0.148 120.541 120.400 -0.011 0.000 2.323 134 D HA -0.045 4.595 4.640 0.001 0.000 0.209 134 D C 1.575 177.804 176.300 -0.119 0.000 0.973 134 D CA 0.831 54.805 54.000 -0.043 0.000 0.874 134 D CB -0.346 40.440 40.800 -0.023 0.000 0.930 134 D HN 0.318 nan 8.370 nan 0.000 0.521 135 V N -1.126 118.666 119.914 -0.203 0.000 3.085 135 V HA 0.250 4.371 4.120 0.001 0.000 0.245 135 V C -0.041 175.602 176.094 -0.752 0.000 1.114 135 V CA 0.395 62.382 62.300 -0.522 0.000 1.108 135 V CB -0.222 31.130 31.823 -0.785 0.000 0.798 135 V HN -0.022 nan 8.190 nan 0.000 0.471 136 F N -0.061 119.840 119.950 -0.082 0.000 2.576 136 F HA 0.489 5.016 4.527 0.000 0.000 0.313 136 F C 0.065 175.760 175.800 -0.174 0.000 1.078 136 F CA -1.215 56.711 58.000 -0.124 0.000 0.921 136 F CB 0.910 39.818 39.000 -0.153 0.000 1.232 136 F HN -0.216 nan 8.300 nan 0.000 0.459 137 N N 1.264 119.980 118.700 0.026 0.000 2.402 137 N HA 0.112 4.853 4.740 0.001 0.000 0.252 137 N C 1.085 176.430 175.510 -0.275 0.000 1.118 137 N CA 0.339 53.332 53.050 -0.095 0.000 0.945 137 N CB 1.397 39.844 38.487 -0.066 0.000 1.147 137 N HN 0.829 nan 8.380 nan 0.000 0.495 138 G N 3.364 111.826 108.800 -0.562 0.000 2.505 138 G HA2 -0.320 3.640 3.960 0.001 0.000 0.220 138 G HA3 -0.320 3.640 3.960 0.001 0.000 0.220 138 G C 1.324 175.611 174.900 -1.022 0.000 1.145 138 G CA 1.159 45.365 45.100 -1.491 0.000 0.761 138 G HN 0.704 nan 8.290 nan 0.000 0.571 139 A N 0.795 123.302 122.820 -0.521 0.000 1.933 139 A HA -0.047 4.273 4.320 0.001 0.000 0.218 139 A C 2.108 179.514 177.584 -0.297 0.000 1.175 139 A CA 2.160 53.896 52.037 -0.502 0.000 0.628 139 A CB -0.350 18.224 19.000 -0.710 0.000 0.814 139 A HN 0.309 nan 8.150 nan 0.000 0.444 140 D N -0.336 119.920 120.400 -0.240 0.000 2.117 140 D HA -0.079 4.561 4.640 0.001 0.000 0.198 140 D C 2.067 178.278 176.300 -0.147 0.000 0.982 140 D CA 1.333 55.247 54.000 -0.143 0.000 0.828 140 D CB -0.500 40.244 40.800 -0.094 0.000 0.967 140 D HN 0.205 nan 8.370 nan 0.000 0.464 141 V N 0.968 120.748 119.914 -0.224 0.000 2.343 141 V HA -0.197 3.924 4.120 0.001 0.000 0.247 141 V C 2.381 178.371 176.094 -0.173 0.000 1.051 141 V CA 1.043 63.197 62.300 -0.243 0.000 1.036 141 V CB -0.323 31.273 31.823 -0.379 0.000 0.654 141 V HN 0.135 nan 8.190 nan 0.000 0.451 142 L N 0.411 121.539 121.223 -0.157 0.000 2.156 142 L HA -0.078 4.263 4.340 0.001 0.000 0.208 142 L C 2.595 179.476 176.870 0.018 0.000 1.095 142 L CA 2.103 56.924 54.840 -0.031 0.000 0.770 142 L CB -0.628 41.464 42.059 0.055 0.000 0.914 142 L HN 0.374 nan 8.230 nan 0.000 0.439 143 E N -0.040 120.155 120.200 -0.009 0.000 2.150 143 E HA -0.060 4.290 4.350 0.001 0.000 0.193 143 E C 1.584 178.187 176.600 0.005 0.000 0.985 143 E CA 0.897 57.307 56.400 0.018 0.000 0.814 143 E CB -0.347 29.354 29.700 0.001 0.000 0.752 143 E HN 0.642 nan 8.360 nan 0.000 0.466 147 R N -0.166 120.354 120.500 0.033 0.000 2.237 147 R HA 0.171 4.511 4.340 0.001 0.000 0.219 147 R C 0.789 177.092 176.300 0.006 0.000 1.080 147 R CA 1.430 57.540 56.100 0.015 0.000 0.995 147 R CB -0.213 30.093 30.300 0.010 0.000 0.875 147 R HN 0.276 nan 8.270 nan 0.000 0.462 148 C N 0.384 119.688 119.300 0.006 0.000 2.696 148 C HA 0.277 4.737 4.460 0.001 0.000 0.264 148 C C 0.888 175.876 174.990 -0.003 0.000 1.288 148 C CA -0.590 58.426 59.018 -0.003 0.000 1.717 148 C CB -0.622 27.113 27.740 -0.009 0.000 1.893 148 C HN 0.250 nan 8.230 nan 0.000 0.577 149 L N 1.477 122.704 121.223 0.007 0.000 2.371 149 L HA 0.491 4.832 4.340 0.001 0.000 0.272 149 L C 0.698 177.555 176.870 -0.022 0.000 1.124 149 L CA -0.139 54.703 54.840 0.003 0.000 0.816 149 L CB 0.479 42.559 42.059 0.036 0.000 1.129 149 L HN 0.174 nan 8.230 nan 0.000 0.448 150 A N 3.271 126.072 122.820 -0.033 0.000 2.287 150 A HA 0.246 4.566 4.320 0.001 0.000 0.273 150 A C 0.022 177.560 177.584 -0.077 0.000 1.091 150 A CA -0.515 51.494 52.037 -0.046 0.000 0.817 150 A CB 0.376 19.352 19.000 -0.039 0.000 1.069 150 A HN 0.765 nan 8.150 nan 0.000 0.492 151 K N 0.683 121.035 120.400 -0.079 0.000 2.511 151 K HA -0.055 4.266 4.320 0.001 0.000 0.280 151 K C -0.026 176.484 176.600 -0.150 0.000 1.008 151 K CA 1.166 57.387 56.287 -0.110 0.000 1.050 151 K CB -0.470 31.985 32.500 -0.075 0.000 0.889 151 K HN 0.788 nan 8.250 nan 0.000 0.484 152 N N 0.737 119.275 118.700 -0.269 0.000 2.741 152 N HA -0.254 4.486 4.740 0.001 0.000 0.250 152 N C -0.675 174.600 175.510 -0.391 0.000 1.115 152 N CA 0.233 52.997 53.050 -0.477 0.000 0.724 152 N CB -0.887 37.456 38.487 -0.239 0.000 1.090 152 N HN 0.714 nan 8.380 nan 0.000 0.558 153 A N 0.212 122.887 122.820 -0.241 0.000 2.448 153 A HA 0.463 4.783 4.320 0.001 0.000 0.239 153 A C 0.191 177.745 177.584 -0.051 0.000 1.080 153 A CA 0.174 52.154 52.037 -0.095 0.000 0.779 153 A CB 0.451 19.435 19.000 -0.025 0.000 1.026 153 A HN 0.294 nan 8.150 nan 0.000 0.499 154 L N 1.440 122.701 121.223 0.063 0.000 2.356 154 L HA 0.581 4.922 4.340 0.001 0.000 0.277 154 L C -0.877 176.084 176.870 0.152 0.000 0.996 154 L CA -0.169 54.765 54.840 0.157 0.000 0.822 154 L CB 1.322 43.493 42.059 0.188 0.000 1.256 154 L HN 0.594 nan 8.230 nan 0.000 0.413 155 L N 6.369 127.702 121.223 0.182 0.000 2.289 155 L HA 0.525 4.866 4.340 0.001 0.000 0.285 155 L C -0.618 176.326 176.870 0.124 0.000 1.049 155 L CA -0.409 54.508 54.840 0.128 0.000 0.804 155 L CB 1.287 43.395 42.059 0.081 0.000 1.195 155 L HN 0.547 nan 8.230 nan 0.000 0.428 156 I N 3.187 123.824 120.570 0.111 0.000 2.439 156 I HA 0.472 4.642 4.170 0.001 0.000 0.283 156 I C -0.218 175.859 176.117 -0.066 0.000 1.023 156 I CA -0.342 61.025 61.300 0.111 0.000 1.100 156 I CB 1.840 40.016 38.000 0.292 0.000 1.238 156 I HN 0.625 nan 8.210 nan 0.000 0.445 157 A N 6.914 129.706 122.820 -0.046 0.000 2.291 157 A HA 0.746 5.066 4.320 0.001 0.000 0.311 157 A C -0.165 177.369 177.584 -0.083 0.000 1.224 157 A CA -0.567 51.413 52.037 -0.094 0.000 0.821 157 A CB 1.015 20.088 19.000 0.123 0.000 1.172 157 A HN 0.558 nan 8.150 nan 0.000 0.494 158 V N 0.860 120.667 119.914 -0.179 0.000 3.262 158 V HA 0.512 4.633 4.120 0.001 0.000 0.313 158 V C 0.467 176.559 176.094 -0.003 0.000 1.070 158 V CA -0.698 61.572 62.300 -0.050 0.000 1.049 158 V CB 0.599 32.433 31.823 0.018 0.000 1.157 158 V HN 0.905 nan 8.190 nan 0.000 0.454 159 N N -0.259 118.457 118.700 0.026 0.000 2.721 159 N HA -0.213 4.527 4.740 0.001 0.000 0.249 159 N C 0.905 176.435 175.510 0.034 0.000 1.072 159 N CA 1.128 54.197 53.050 0.031 0.000 0.710 159 N CB -1.317 37.190 38.487 0.032 0.000 0.993 159 N HN 1.238 nan 8.380 nan 0.000 0.547 160 A N -0.641 122.199 122.820 0.034 0.000 2.067 160 A HA 0.119 4.439 4.320 0.001 0.000 0.217 160 A C 2.125 179.730 177.584 0.035 0.000 1.156 160 A CA 0.880 52.943 52.037 0.043 0.000 0.683 160 A CB 0.095 19.112 19.000 0.028 0.000 0.808 160 A HN 0.355 nan 8.150 nan 0.000 0.455 161 L N -1.612 119.627 121.223 0.026 0.000 2.609 161 L HA 0.238 4.578 4.340 0.001 0.000 0.230 161 L C 0.902 177.787 176.870 0.025 0.000 1.064 161 L CA 0.074 54.928 54.840 0.023 0.000 0.873 161 L CB 0.199 42.266 42.059 0.013 0.000 1.139 161 L HN 0.506 nan 8.230 nan 0.000 0.490 162 R N -0.395 120.119 120.500 0.023 0.000 2.710 162 R HA 0.439 4.780 4.340 0.001 0.000 0.270 162 R C -0.819 175.493 176.300 0.020 0.000 1.021 162 R CA -0.877 55.235 56.100 0.020 0.000 0.889 162 R CB 1.627 31.937 30.300 0.016 0.000 1.243 162 R HN -0.176 nan 8.270 nan 0.000 0.464 163 R N 0.806 121.316 120.500 0.016 0.000 2.643 163 R HA 0.233 4.573 4.340 0.001 0.000 0.270 163 R C 0.215 176.524 176.300 0.015 0.000 1.061 163 R CA 0.668 56.776 56.100 0.012 0.000 1.107 163 R CB 0.593 30.896 30.300 0.005 0.000 0.999 163 R HN 0.807 nan 8.270 nan 0.000 0.460 178 L N -1.110 120.141 121.223 0.046 0.000 2.856 178 L HA 0.502 4.842 4.340 0.001 0.000 0.331 178 L C -0.684 176.249 176.870 0.105 0.000 1.088 178 L CA 0.266 55.148 54.840 0.071 0.000 1.110 178 L CB -1.379 nan 42.059 nan 0.000 0.680 178 L HN 1.966 nan 8.230 nan 0.000 0.114 179 R N 0.331 120.906 120.500 0.126 0.000 2.950 179 R HA 0.735 5.076 4.340 0.001 0.000 0.253 179 R C 1.303 177.743 176.300 0.232 0.000 1.168 179 R CA -0.194 55.990 56.100 0.139 0.000 1.014 179 R CB 1.018 31.372 30.300 0.090 0.000 1.228 179 R HN 0.988 nan 8.270 nan 0.000 0.487 180 E N 0.208 120.506 120.200 0.164 0.000 2.136 180 E HA -0.267 4.083 4.350 0.001 0.000 0.202 180 E C 1.238 178.013 176.600 0.292 0.000 1.019 180 E CA 1.681 58.188 56.400 0.178 0.000 0.819 180 E CB -0.097 29.657 29.700 0.091 0.000 0.739 180 E HN 0.365 nan 8.360 nan 0.000 0.458 181 F N 2.074 122.072 119.950 0.080 0.000 2.216 181 F HA -0.171 4.356 4.527 0.000 0.000 0.300 181 F C 1.815 177.662 175.800 0.078 0.000 1.085 181 F CA 1.283 59.318 58.000 0.060 0.000 1.326 181 F CB -0.363 38.637 39.000 -0.001 0.000 1.027 181 F HN 0.038 nan 8.300 nan 0.000 0.497 182 N N -0.219 118.497 118.700 0.026 0.000 2.104 182 N HA -0.202 4.538 4.740 0.001 0.000 0.190 182 N C 1.909 177.296 175.510 -0.205 0.000 1.024 182 N CA 1.748 54.698 53.050 -0.167 0.000 0.853 182 N CB -0.901 37.501 38.487 -0.142 0.000 1.008 182 N HN 0.488 nan 8.380 nan 0.000 0.424 183 H N -1.124 117.922 119.070 -0.041 0.000 2.428 183 H HA -0.070 4.487 4.556 0.001 0.000 0.296 183 H C 1.835 177.150 175.328 -0.022 0.000 1.062 183 H CA 1.217 57.249 56.048 -0.025 0.000 1.350 183 H CB -0.032 29.737 29.762 0.012 0.000 1.403 183 H HN 0.435 nan 8.280 nan 0.000 0.533 184 H N 0.799 119.895 119.070 0.044 0.000 2.276 184 H HA -0.088 4.468 4.556 0.001 0.000 0.301 184 H C 2.227 177.483 175.328 -0.121 0.000 1.073 184 H CA 1.162 57.214 56.048 0.008 0.000 1.311 184 H CB -0.204 29.627 29.762 0.115 0.000 1.379 184 H HN 0.112 nan 8.280 nan 0.000 0.494 185 L N 0.121 121.179 121.223 -0.274 0.000 2.191 185 L HA -0.083 4.258 4.340 0.001 0.000 0.212 185 L C 2.124 178.796 176.870 -0.331 0.000 1.103 185 L CA 1.562 56.131 54.840 -0.451 0.000 0.769 185 L CB -0.606 40.940 42.059 -0.856 0.000 0.908 185 L HN 0.240 nan 8.230 nan 0.000 0.438 186 S N -0.852 114.676 115.700 -0.286 0.000 2.481 186 S HA -0.046 4.424 4.470 0.001 0.000 0.231 186 S C 1.826 176.323 174.600 -0.173 0.000 0.996 186 S CA 0.764 58.824 58.200 -0.232 0.000 0.942 186 S CB -0.202 62.857 63.200 -0.236 0.000 0.768 186 S HN 0.463 nan 8.310 nan 0.000 0.520 187 R N 0.449 120.842 120.500 -0.179 0.000 2.362 187 R HA 0.222 4.562 4.340 0.001 0.000 0.227 187 R C 0.127 176.351 176.300 -0.127 0.000 0.905 187 R CA -0.039 55.980 56.100 -0.136 0.000 1.067 187 R CB 0.329 30.555 30.300 -0.124 0.000 1.078 187 R HN 0.115 nan 8.270 nan 0.000 0.516 188 R N 1.604 122.017 120.500 -0.144 0.000 2.272 188 R HA 0.131 4.472 4.340 0.001 0.000 0.334 188 R C 0.603 176.943 176.300 0.067 0.000 1.117 188 R CA -0.062 56.018 56.100 -0.033 0.000 0.966 188 R CB 0.573 30.878 30.300 0.008 0.000 1.049 188 R HN 0.083 nan 8.270 nan 0.000 0.477 189 R N 1.482 122.006 120.500 0.041 0.000 2.328 189 R HA -0.098 4.243 4.340 0.001 0.000 0.207 189 R C 0.525 176.858 176.300 0.056 0.000 1.056 189 R CA 0.971 57.099 56.100 0.046 0.000 1.016 189 R CB 0.083 30.398 30.300 0.025 0.000 0.872 189 R HN 0.622 nan 8.270 nan 0.000 0.471 190 D N -0.562 119.880 120.400 0.069 0.000 2.350 190 D HA -0.038 4.603 4.640 0.001 0.000 0.213 190 D C 0.089 176.245 176.300 -0.240 0.000 1.031 190 D CA 0.210 54.175 54.000 -0.058 0.000 0.861 190 D CB 0.027 40.780 40.800 -0.079 0.000 0.926 190 D HN 0.013 nan 8.370 nan 0.000 0.520 191 F N -0.106 119.865 119.950 0.035 0.000 2.563 191 F HA 0.444 4.971 4.527 0.000 0.000 0.316 191 F C -0.771 175.098 175.800 0.115 0.000 1.076 191 F CA -1.557 56.484 58.000 0.069 0.000 0.921 191 F CB 2.017 41.025 39.000 0.014 0.000 1.209 191 F HN -0.290 nan 8.300 nan 0.000 0.462 192 F N 1.995 122.106 119.950 0.268 0.000 2.388 192 F HA 0.640 5.168 4.527 0.001 0.000 0.358 192 F C -0.396 175.504 175.800 0.167 0.000 1.122 192 F CA -0.127 57.978 58.000 0.175 0.000 1.056 192 F CB 0.791 39.877 39.000 0.144 0.000 1.155 192 F HN 0.375 nan 8.300 nan 0.000 0.461 193 T N 3.955 118.201 114.554 -0.512 0.000 2.908 193 T HA 0.605 4.956 4.350 0.001 0.000 0.290 193 T C -0.844 173.605 174.700 -0.418 0.000 1.034 193 T CA -0.711 61.200 62.100 -0.316 0.000 1.010 193 T CB 1.900 70.614 68.868 -0.256 0.000 1.068 193 T HN 0.637 nan 8.240 nan 0.000 0.481 194 T N 1.182 115.627 114.554 -0.181 0.000 2.853 194 T HA 0.654 5.004 4.350 0.001 0.000 0.311 194 T C -1.736 172.920 174.700 -0.073 0.000 1.307 194 T CA -0.562 61.462 62.100 -0.128 0.000 1.019 194 T CB 0.802 69.650 68.868 -0.032 0.000 1.264 194 T HN 0.488 nan 8.240 nan 0.000 0.497 195 I N 3.087 123.617 120.570 -0.067 0.000 2.389 195 I HA 0.464 4.635 4.170 0.001 0.000 0.288 195 I C -0.362 175.743 176.117 -0.019 0.000 0.999 195 I CA -1.018 60.255 61.300 -0.046 0.000 1.129 195 I CB 1.989 39.951 38.000 -0.063 0.000 1.288 195 I HN 0.280 nan 8.210 nan 0.000 0.444 196 V N 8.575 128.488 119.914 -0.000 0.000 2.406 196 V HA 0.239 4.359 4.120 0.001 0.000 0.272 196 V C -1.796 174.302 176.094 0.006 0.000 1.043 196 V CA -1.285 61.021 62.300 0.009 0.000 0.915 196 V CB 1.130 32.965 31.823 0.021 0.000 0.988 196 V HN 0.593 nan 8.190 nan 0.000 0.466 197 P HA 0.125 nan 4.420 nan 0.000 0.214 197 P C -0.255 177.050 177.300 0.009 0.000 1.807 197 P CA 0.025 63.128 63.100 0.005 0.000 0.921 197 P CB 0.195 31.897 31.700 0.004 0.000 1.835 198 V N -2.071 117.847 119.914 0.008 0.000 2.509 198 V HA 0.761 4.881 4.120 0.001 0.000 0.284 198 V C 1.027 177.122 176.094 0.003 0.000 1.047 198 V CA 0.393 62.695 62.300 0.003 0.000 0.952 198 V CB 0.407 32.227 31.823 -0.005 0.000 0.988 198 V HN 0.572 nan 8.190 nan 0.000 0.469 199 G N 4.757 113.558 108.800 0.001 0.000 2.629 199 G HA2 -0.357 3.603 3.960 0.001 0.000 0.313 199 G HA3 -0.357 3.603 3.960 0.001 0.000 0.313 199 G C 0.518 175.425 174.900 0.012 0.000 1.217 199 G CA 0.791 45.894 45.100 0.005 0.000 0.994 199 G HN 0.982 nan 8.290 nan 0.000 0.549 200 N N 3.259 121.969 118.700 0.017 0.000 2.314 200 N HA 0.428 5.168 4.740 0.001 0.000 0.200 200 N C 0.929 176.451 175.510 0.019 0.000 1.135 200 N CA 1.648 54.710 53.050 0.019 0.000 0.835 200 N CB 0.240 38.742 38.487 0.025 0.000 0.989 200 N HN 1.983 nan 8.380 nan 0.000 0.478 201 G N -0.292 108.518 108.800 0.015 0.000 2.907 201 G HA2 -0.134 3.826 3.960 0.001 0.000 0.686 201 G HA3 -0.134 3.826 3.960 0.001 0.000 0.686 201 G C -1.138 173.771 174.900 0.015 0.000 1.115 201 G CA -0.831 44.276 45.100 0.012 0.000 0.760 201 G HN 0.019 nan 8.290 nan 0.000 0.620 202 V N 3.397 123.319 119.914 0.013 0.000 2.443 202 V HA 0.618 4.739 4.120 0.001 0.000 0.293 202 V C 0.244 176.345 176.094 0.011 0.000 1.021 202 V CA -0.851 61.462 62.300 0.020 0.000 0.848 202 V CB 1.500 33.344 31.823 0.036 0.000 0.998 202 V HN 1.089 nan 8.190 nan 0.000 0.424 203 L N 6.973 128.199 121.223 0.005 0.000 2.276 203 L HA 0.603 4.943 4.340 0.001 0.000 0.286 203 L C -0.685 176.187 176.870 0.003 0.000 1.061 203 L CA 0.337 55.162 54.840 -0.025 0.000 0.807 203 L CB 0.772 42.798 42.059 -0.055 0.000 1.177 203 L HN 0.545 nan 8.230 nan 0.000 0.429 204 L N 5.338 126.564 121.223 0.006 0.000 2.333 204 L HA 0.731 5.071 4.340 0.001 0.000 0.280 204 L C 0.253 177.165 176.870 0.070 0.000 1.004 204 L CA -0.580 54.301 54.840 0.068 0.000 0.820 204 L CB 1.819 43.942 42.059 0.106 0.000 1.247 204 L HN 0.778 nan 8.230 nan 0.000 0.416 205 G N 1.676 110.550 108.800 0.124 0.000 2.644 205 G HA2 0.401 4.361 3.960 0.001 0.000 0.300 205 G HA3 0.401 4.361 3.960 0.001 0.000 0.300 205 G C -1.918 173.253 174.900 0.452 0.000 1.395 205 G CA -0.303 44.926 45.100 0.215 0.000 0.964 205 G HN 0.416 nan 8.290 nan 0.000 0.511 206 Y N 2.939 123.462 120.300 0.372 0.000 2.326 206 Y HA 0.541 5.091 4.550 0.001 0.000 0.337 206 Y C 0.750 176.759 175.900 0.181 0.000 1.023 206 Y CA -1.029 57.234 58.100 0.272 0.000 1.143 206 Y CB 1.080 39.666 38.460 0.209 0.000 1.183 206 Y HN 0.498 nan 8.280 nan 0.000 0.485 207 R N 7.015 127.224 120.500 -0.484 0.000 2.242 207 R HA 0.312 4.652 4.340 0.001 0.000 0.334 207 R C -0.829 175.073 176.300 -0.663 0.000 1.071 207 R CA -0.292 55.333 56.100 -0.792 0.000 0.922 207 R CB 0.113 30.003 30.300 -0.682 0.000 1.023 207 R HN 0.817 nan 8.270 nan 0.000 0.458 208 L N 2.980 123.980 121.223 -0.372 0.000 2.483 208 L HA 0.039 4.379 4.340 0.001 0.000 0.276 208 L C 0.878 177.657 176.870 -0.152 0.000 1.213 208 L CA 0.128 54.900 54.840 -0.112 0.000 0.843 208 L CB 0.919 42.973 42.059 -0.010 0.000 1.107 208 L HN 0.733 nan 8.230 nan 0.000 0.487 209 S N 0.000 115.667 115.700 -0.054 0.000 2.498 209 S HA 0.000 4.470 4.470 0.001 0.000 0.327 209 S CA 0.000 58.166 58.200 -0.056 0.000 1.107 209 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 209 S HN 0.000 nan 8.310 nan 0.000 0.517