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 1uzz_1_D DATA FIRST_RESID 1 DATA SEQUENCE VETISFSFSE FEPGNNDLTL QGAAIITQSG VLQLTKINQN GMPAWDSTGR DATA SEQUENCE TLYTKPVHIW DMTTGTVASF ETRFSFSIEQ PYTRPLPADG LVFFMGPTKS DATA SEQUENCE KPAQGYGYLG VFNNSKQDNS YQTLAVEFDT FSNPWDPPQV PHIGIDVNSI DATA SEQUENCE RSIKTQPFQL DNGQVANVVI KYDASSKILL AVLVYPSSGA IYTIAEIVDV DATA SEQUENCE KQVLPEWVDV GLSGATGAQR DAAETHDVYS WSFHASLPET N VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.108 176.094 0.023 0.000 1.182 1 V CA 0.000 62.310 62.300 0.017 0.000 1.235 1 V CB 0.000 31.835 31.823 0.020 0.000 1.184 2 E N 2.109 122.318 120.200 0.014 0.000 2.133 2 E HA 0.720 5.069 4.350 -0.000 0.000 0.274 2 E C -0.794 175.814 176.600 0.013 0.000 0.930 2 E CA -0.199 56.219 56.400 0.029 0.000 0.770 2 E CB 1.573 31.297 29.700 0.040 0.000 1.104 2 E HN 0.765 nan 8.360 nan 0.000 0.403 3 T N 4.603 119.162 114.554 0.009 0.000 2.908 3 T HA 0.551 4.901 4.350 -0.000 0.000 0.290 3 T C -0.712 173.957 174.700 -0.050 0.000 1.034 3 T CA -0.642 61.423 62.100 -0.058 0.000 1.010 3 T CB 0.922 69.735 68.868 -0.092 0.000 1.068 3 T HN 0.345 nan 8.240 nan 0.000 0.481 4 I N 2.602 123.095 120.570 -0.128 0.000 2.656 4 I HA 0.596 4.766 4.170 -0.000 0.000 0.292 4 I C -0.444 175.557 176.117 -0.194 0.000 1.144 4 I CA -0.556 60.731 61.300 -0.023 0.000 1.038 4 I CB 2.034 40.132 38.000 0.164 0.000 1.244 4 I HN 0.884 nan 8.210 nan 0.000 0.420 5 S N 5.392 121.014 115.700 -0.130 0.000 2.552 5 S HA 0.883 5.353 4.470 -0.000 0.000 0.272 5 S C -1.224 173.291 174.600 -0.141 0.000 1.150 5 S CA -0.690 57.365 58.200 -0.241 0.000 0.849 5 S CB 2.624 65.679 63.200 -0.241 0.000 1.113 5 S HN 0.592 nan 8.310 nan 0.000 0.458 6 F N -1.674 118.116 119.950 -0.266 0.000 2.693 6 F HA 0.892 5.419 4.527 -0.000 0.000 0.309 6 F C -0.958 174.586 175.800 -0.426 0.000 1.129 6 F CA -0.763 56.983 58.000 -0.423 0.000 0.948 6 F CB 1.310 39.891 39.000 -0.698 0.000 1.315 6 F HN 0.851 nan 8.300 nan 0.000 0.447 7 S N 1.517 117.103 115.700 -0.190 0.000 2.649 7 S HA 0.713 5.182 4.470 -0.000 0.000 0.274 7 S C -2.188 172.209 174.600 -0.339 0.000 1.176 7 S CA -0.361 57.742 58.200 -0.162 0.000 0.988 7 S CB 0.333 63.474 63.200 -0.099 0.000 1.071 7 S HN 0.562 nan 8.310 nan 0.000 0.478 8 F N 3.728 123.750 119.950 0.119 0.000 2.325 8 F HA 0.304 4.831 4.527 -0.000 0.000 0.369 8 F C 1.610 177.329 175.800 -0.135 0.000 1.095 8 F CA -0.746 57.228 58.000 -0.043 0.000 1.082 8 F CB 1.618 40.544 39.000 -0.124 0.000 1.289 8 F HN 0.675 nan 8.300 nan 0.000 0.462 9 S N 0.968 116.697 115.700 0.049 0.000 2.515 9 S HA 0.027 4.497 4.470 -0.000 0.000 0.231 9 S C 0.148 174.733 174.600 -0.024 0.000 0.987 9 S CA 0.564 58.779 58.200 0.025 0.000 0.936 9 S CB -0.631 62.586 63.200 0.029 0.000 0.766 9 S HN 0.738 nan 8.310 nan 0.000 0.528 10 E N -1.219 118.911 120.200 -0.117 0.000 2.389 10 E HA 0.450 4.800 4.350 -0.000 0.000 0.281 10 E C -1.702 174.745 176.600 -0.254 0.000 1.111 10 E CA -1.050 55.243 56.400 -0.178 0.000 0.869 10 E CB 0.003 29.717 29.700 0.023 0.000 1.259 10 E HN 0.119 nan 8.360 nan 0.000 0.434 11 F N 0.678 120.724 119.950 0.160 0.000 2.450 11 F HA 0.525 5.052 4.527 0.000 0.000 0.328 11 F C 0.209 176.045 175.800 0.060 0.000 1.068 11 F CA -0.512 57.525 58.000 0.061 0.000 1.007 11 F CB 1.597 40.586 39.000 -0.018 0.000 1.251 11 F HN 0.560 nan 8.300 nan 0.000 0.492 12 E N 0.303 120.640 120.200 0.229 0.000 2.321 12 E HA 0.497 4.846 4.350 -0.000 0.000 0.278 12 E C -3.174 173.481 176.600 0.091 0.000 0.902 12 E CA -2.544 53.942 56.400 0.142 0.000 0.758 12 E CB 1.903 31.678 29.700 0.125 0.000 1.213 12 E HN 0.129 nan 8.360 nan 0.000 0.426 13 P HA 0.001 nan 4.420 nan 0.000 0.266 13 P C 0.921 178.237 177.300 0.027 0.000 1.186 13 P CA 1.873 64.992 63.100 0.032 0.000 0.767 13 P CB 0.511 32.229 31.700 0.030 0.000 0.820 14 G N 2.018 110.822 108.800 0.008 0.000 2.353 14 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.258 14 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.258 14 G C 0.534 175.440 174.900 0.011 0.000 1.013 14 G CA 0.325 45.429 45.100 0.006 0.000 0.622 14 G HN 0.781 nan 8.290 nan 0.000 0.535 15 N N 1.162 119.878 118.700 0.026 0.000 2.332 15 N HA -0.004 4.735 4.740 -0.000 0.000 0.274 15 N C 1.046 176.565 175.510 0.015 0.000 1.351 15 N CA 0.320 53.398 53.050 0.046 0.000 0.875 15 N CB 0.058 38.591 38.487 0.076 0.000 1.140 15 N HN 0.345 nan 8.380 nan 0.000 0.489 16 N N 2.806 121.516 118.700 0.018 0.000 2.521 16 N HA -0.057 4.683 4.740 -0.000 0.000 0.188 16 N C -0.260 175.233 175.510 -0.027 0.000 1.146 16 N CA 0.440 53.482 53.050 -0.014 0.000 0.893 16 N CB 0.280 38.756 38.487 -0.018 0.000 0.975 16 N HN 0.646 nan 8.380 nan 0.000 0.451 17 D N 0.414 120.833 120.400 0.032 0.000 2.349 17 D HA 0.101 4.741 4.640 -0.000 0.000 0.224 17 D C 0.292 176.587 176.300 -0.009 0.000 1.029 17 D CA 0.432 54.463 54.000 0.051 0.000 0.879 17 D CB 0.957 41.952 40.800 0.325 0.000 0.906 17 D HN 0.231 nan 8.370 nan 0.000 0.528 18 L N -0.071 121.119 121.223 -0.055 0.000 2.422 18 L HA 0.297 4.637 4.340 -0.000 0.000 0.264 18 L C -0.398 176.419 176.870 -0.088 0.000 0.984 18 L CA -0.563 54.228 54.840 -0.081 0.000 0.819 18 L CB 2.602 44.567 42.059 -0.157 0.000 1.330 18 L HN -0.360 nan 8.230 nan 0.000 0.410 19 T N 3.621 118.129 114.554 -0.076 0.000 2.758 19 T HA 0.558 4.908 4.350 -0.000 0.000 0.285 19 T C -0.164 174.490 174.700 -0.076 0.000 0.981 19 T CA -0.392 61.663 62.100 -0.074 0.000 0.965 19 T CB 0.887 69.714 68.868 -0.068 0.000 0.927 19 T HN 0.250 nan 8.240 nan 0.000 0.448 20 L N 3.849 125.022 121.223 -0.084 0.000 2.289 20 L HA 0.507 4.847 4.340 -0.000 0.000 0.285 20 L C 0.350 177.172 176.870 -0.079 0.000 1.049 20 L CA -0.684 54.099 54.840 -0.095 0.000 0.804 20 L CB 1.067 43.065 42.059 -0.102 0.000 1.195 20 L HN 0.516 nan 8.230 nan 0.000 0.428 21 Q N 1.321 121.072 119.800 -0.081 0.000 2.433 21 Q HA 0.634 4.974 4.340 -0.000 0.000 0.279 21 Q C 0.374 176.320 176.000 -0.089 0.000 1.105 21 Q CA -0.302 55.455 55.803 -0.076 0.000 0.815 21 Q CB 2.576 31.275 28.738 -0.065 0.000 1.403 21 Q HN 0.801 nan 8.270 nan 0.000 0.435 22 G N 1.133 109.881 108.800 -0.087 0.000 2.556 22 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.283 22 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.283 22 G C 0.507 175.354 174.900 -0.088 0.000 1.177 22 G CA 0.284 45.327 45.100 -0.095 0.000 0.978 22 G HN 0.876 nan 8.290 nan 0.000 0.554 23 A N 0.461 123.227 122.820 -0.091 0.000 2.218 23 A HA 0.711 5.031 4.320 -0.000 0.000 0.209 23 A C 1.709 179.248 177.584 -0.076 0.000 1.168 23 A CA 1.595 53.586 52.037 -0.077 0.000 0.804 23 A CB -0.640 18.317 19.000 -0.072 0.000 0.834 23 A HN 2.456 nan 8.150 nan 0.000 0.482 24 A N 0.806 123.570 122.820 -0.093 0.000 2.546 24 A HA 0.441 4.761 4.320 -0.000 0.000 0.243 24 A C 0.266 177.790 177.584 -0.101 0.000 1.063 24 A CA 0.602 52.574 52.037 -0.109 0.000 0.757 24 A CB -0.663 18.253 19.000 -0.139 0.000 0.991 24 A HN 1.138 nan 8.150 nan 0.000 0.503 25 I N -0.762 119.748 120.570 -0.099 0.000 2.994 25 I HA 0.701 4.871 4.170 -0.000 0.000 0.306 25 I C -1.000 175.063 176.117 -0.090 0.000 1.195 25 I CA -1.165 60.087 61.300 -0.081 0.000 1.001 25 I CB 2.218 40.190 38.000 -0.047 0.000 1.244 25 I HN 0.424 nan 8.210 nan 0.000 0.437 26 I N 3.456 123.987 120.570 -0.065 0.000 2.354 26 I HA 0.272 4.442 4.170 -0.000 0.000 0.286 26 I C 0.586 176.712 176.117 0.015 0.000 1.007 26 I CA -0.518 60.761 61.300 -0.036 0.000 1.167 26 I CB 1.990 39.974 38.000 -0.027 0.000 1.320 26 I HN 0.799 nan 8.210 nan 0.000 0.458 27 T N 1.479 116.057 114.554 0.040 0.000 2.802 27 T HA -0.011 4.339 4.350 -0.000 0.000 0.305 27 T C 0.806 175.547 174.700 0.069 0.000 1.053 27 T CA -0.264 61.868 62.100 0.054 0.000 1.058 27 T CB 1.211 70.122 68.868 0.072 0.000 0.988 27 T HN 0.559 nan 8.240 nan 0.000 0.539 28 Q N 0.832 120.668 119.800 0.060 0.000 2.224 28 Q HA -0.070 4.270 4.340 -0.000 0.000 0.203 28 Q C 2.222 178.269 176.000 0.077 0.000 0.970 28 Q CA 1.806 57.646 55.803 0.061 0.000 0.865 28 Q CB -0.666 28.101 28.738 0.048 0.000 0.922 28 Q HN 0.906 nan 8.270 nan 0.000 0.445 29 S N -1.778 113.975 115.700 0.088 0.000 2.607 29 S HA 0.195 4.664 4.470 -0.000 0.000 0.224 29 S C 1.280 175.962 174.600 0.137 0.000 0.969 29 S CA 0.391 58.652 58.200 0.102 0.000 0.927 29 S CB -0.213 63.049 63.200 0.105 0.000 0.772 29 S HN 0.606 nan 8.310 nan 0.000 0.533 30 G N -0.059 108.832 108.800 0.151 0.000 2.136 30 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.242 30 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.242 30 G C -0.082 175.002 174.900 0.305 0.000 0.989 30 G CA -0.008 45.216 45.100 0.206 0.000 0.682 30 G HN 0.673 nan 8.290 nan 0.000 0.522 31 V N 0.929 120.994 119.914 0.251 0.000 2.427 31 V HA 0.645 4.765 4.120 -0.000 0.000 0.286 31 V C 0.446 176.603 176.094 0.105 0.000 1.034 31 V CA -0.817 61.633 62.300 0.250 0.000 0.893 31 V CB 1.728 33.679 31.823 0.214 0.000 0.982 31 V HN 0.445 nan 8.190 nan 0.000 0.452 32 L N 5.466 126.694 121.223 0.008 0.000 2.268 32 L HA 0.410 4.750 4.340 -0.000 0.000 0.289 32 L C 0.139 176.904 176.870 -0.175 0.000 1.064 32 L CA 0.397 55.087 54.840 -0.250 0.000 0.824 32 L CB 0.713 42.336 42.059 -0.728 0.000 1.202 32 L HN 0.692 nan 8.230 nan 0.000 0.433 33 Q N 4.966 124.699 119.800 -0.112 0.000 2.406 33 Q HA 0.228 4.568 4.340 -0.000 0.000 0.242 33 Q C 0.937 176.891 176.000 -0.077 0.000 1.036 33 Q CA -0.176 55.589 55.803 -0.063 0.000 0.904 33 Q CB 1.285 30.010 28.738 -0.021 0.000 1.244 33 Q HN 0.808 nan 8.270 nan 0.000 0.478 34 L N 0.980 122.159 121.223 -0.074 0.000 2.012 34 L HA -0.120 4.220 4.340 -0.000 0.000 0.210 34 L C 1.252 178.086 176.870 -0.059 0.000 1.073 34 L CA 1.205 55.989 54.840 -0.094 0.000 0.748 34 L CB -0.370 41.629 42.059 -0.100 0.000 0.891 34 L HN 0.593 nan 8.230 nan 0.000 0.431 35 T N -2.595 111.972 114.554 0.022 0.000 2.895 35 T HA 0.261 4.611 4.350 -0.000 0.000 0.283 35 T C -0.228 174.497 174.700 0.040 0.000 1.014 35 T CA -0.923 61.199 62.100 0.037 0.000 1.037 35 T CB 2.206 71.156 68.868 0.137 0.000 1.006 35 T HN -0.022 nan 8.240 nan 0.000 0.468 36 K N 1.622 122.030 120.400 0.013 0.000 2.524 36 K HA 0.097 4.417 4.320 -0.000 0.000 0.279 36 K C -0.590 176.031 176.600 0.036 0.000 0.993 36 K CA -0.206 56.086 56.287 0.009 0.000 1.030 36 K CB 0.153 32.644 32.500 -0.015 0.000 0.891 36 K HN 0.490 nan 8.250 nan 0.000 0.488 37 I N 4.646 125.234 120.570 0.030 0.000 2.390 37 I HA 0.137 4.307 4.170 -0.000 0.000 0.283 37 I C 0.283 176.422 176.117 0.036 0.000 1.016 37 I CA -0.610 60.715 61.300 0.041 0.000 1.151 37 I CB 0.670 38.693 38.000 0.037 0.000 1.293 37 I HN 0.733 nan 8.210 nan 0.000 0.458 38 N N 3.930 122.658 118.700 0.047 0.000 2.231 38 N HA -0.042 4.698 4.740 -0.000 0.000 0.223 38 N C 0.754 176.287 175.510 0.039 0.000 1.329 38 N CA -0.296 52.780 53.050 0.044 0.000 0.889 38 N CB 0.652 39.177 38.487 0.064 0.000 1.125 38 N HN 0.407 nan 8.380 nan 0.000 0.447 39 Q N 0.526 120.347 119.800 0.035 0.000 2.226 39 Q HA -0.139 4.201 4.340 -0.000 0.000 0.204 39 Q C 1.063 177.083 176.000 0.034 0.000 0.975 39 Q CA 1.060 56.882 55.803 0.031 0.000 0.866 39 Q CB -0.325 28.430 28.738 0.027 0.000 0.915 39 Q HN 0.569 nan 8.270 nan 0.000 0.440 40 N N -0.634 118.091 118.700 0.042 0.000 2.521 40 N HA 0.020 4.760 4.740 -0.000 0.000 0.188 40 N C 0.953 176.485 175.510 0.037 0.000 1.146 40 N CA 0.923 53.998 53.050 0.042 0.000 0.893 40 N CB 0.059 38.579 38.487 0.056 0.000 0.975 40 N HN 0.274 nan 8.380 nan 0.000 0.451 41 G N -0.430 108.392 108.800 0.037 0.000 2.179 41 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.260 41 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.260 41 G C -0.038 174.881 174.900 0.032 0.000 0.977 41 G CA 0.441 45.560 45.100 0.032 0.000 0.641 41 G HN 0.282 nan 8.290 nan 0.000 0.533 42 M N 1.903 121.530 119.600 0.044 0.000 2.233 42 M HA 0.335 4.815 4.480 -0.000 0.000 0.355 42 M C -2.137 174.211 176.300 0.081 0.000 1.191 42 M CA -2.505 52.826 55.300 0.053 0.000 1.101 42 M CB 0.754 33.402 32.600 0.080 0.000 1.592 42 M HN 0.006 nan 8.290 nan 0.000 0.461 43 P HA 0.181 nan 4.420 nan 0.000 0.267 43 P C -0.893 176.505 177.300 0.162 0.000 1.209 43 P CA -0.147 63.016 63.100 0.105 0.000 0.763 43 P CB 0.374 32.126 31.700 0.087 0.000 0.816 44 A N 5.637 128.543 122.820 0.144 0.000 2.340 44 A HA 0.506 4.826 4.320 -0.000 0.000 0.268 44 A C 0.355 178.064 177.584 0.209 0.000 1.100 44 A CA -0.797 51.342 52.037 0.170 0.000 0.803 44 A CB 0.187 19.216 19.000 0.049 0.000 1.043 44 A HN 0.666 nan 8.150 nan 0.000 0.488 45 W N 0.508 121.848 121.300 0.066 0.000 2.166 45 W HA 0.474 5.134 4.660 -0.000 0.000 0.364 45 W C -0.298 176.267 176.519 0.076 0.000 1.344 45 W CA -0.220 57.163 57.345 0.064 0.000 1.471 45 W CB -0.381 29.095 29.460 0.028 0.000 1.220 45 W HN 0.806 nan 8.180 nan 0.000 0.666 46 D N 0.183 120.658 120.400 0.125 0.000 2.772 46 D HA -0.221 4.418 4.640 -0.000 0.000 0.233 46 D C -0.843 175.386 176.300 -0.117 0.000 1.143 46 D CA 1.454 55.430 54.000 -0.040 0.000 0.700 46 D CB -1.131 39.305 40.800 -0.608 0.000 1.076 46 D HN 0.499 nan 8.370 nan 0.000 0.430 47 S N -0.555 115.126 115.700 -0.032 0.000 2.502 47 S HA 0.749 5.219 4.470 -0.000 0.000 0.304 47 S C -0.524 174.035 174.600 -0.069 0.000 1.097 47 S CA -0.182 57.978 58.200 -0.066 0.000 1.045 47 S CB 1.549 64.727 63.200 -0.037 0.000 1.019 47 S HN 0.150 nan 8.310 nan 0.000 0.481 48 T N 3.186 117.673 114.554 -0.111 0.000 2.886 48 T HA 0.799 5.149 4.350 -0.000 0.000 0.292 48 T C -0.160 174.459 174.700 -0.135 0.000 1.012 48 T CA -0.678 61.338 62.100 -0.140 0.000 0.982 48 T CB 1.615 70.379 68.868 -0.172 0.000 1.018 48 T HN 0.882 nan 8.240 nan 0.000 0.451 49 G N 1.841 110.552 108.800 -0.148 0.000 2.698 49 G HA2 0.788 4.748 3.960 -0.000 0.000 0.293 49 G HA3 0.788 4.748 3.960 -0.000 0.000 0.293 49 G C -1.638 173.171 174.900 -0.151 0.000 1.437 49 G CA -1.081 43.937 45.100 -0.136 0.000 0.852 49 G HN 0.786 nan 8.290 nan 0.000 0.499 50 R N -1.115 119.308 120.500 -0.129 0.000 2.766 50 R HA 0.847 5.187 4.340 -0.000 0.000 0.270 50 R C -1.367 174.872 176.300 -0.102 0.000 1.035 50 R CA -1.021 55.017 56.100 -0.104 0.000 0.911 50 R CB 1.828 32.100 30.300 -0.046 0.000 1.243 50 R HN 0.603 nan 8.270 nan 0.000 0.460 51 T N 0.760 115.257 114.554 -0.095 0.000 2.971 51 T HA 0.576 4.926 4.350 -0.000 0.000 0.304 51 T C -1.512 173.172 174.700 -0.027 0.000 1.038 51 T CA -0.687 61.350 62.100 -0.106 0.000 1.007 51 T CB 0.870 69.607 68.868 -0.218 0.000 1.055 51 T HN 0.451 nan 8.240 nan 0.000 0.451 52 L N 4.219 125.455 121.223 0.021 0.000 2.362 52 L HA 0.563 4.903 4.340 -0.000 0.000 0.271 52 L C -0.674 176.266 176.870 0.116 0.000 1.002 52 L CA -1.372 53.502 54.840 0.056 0.000 0.818 52 L CB 1.684 43.739 42.059 -0.007 0.000 1.298 52 L HN 0.646 nan 8.230 nan 0.000 0.420 53 Y N 1.216 121.529 120.300 0.022 0.000 2.497 53 Y HA -0.023 4.527 4.550 -0.000 0.000 0.334 53 Y C 1.443 177.298 175.900 -0.074 0.000 1.199 53 Y CA 0.273 58.305 58.100 -0.114 0.000 1.425 53 Y CB 1.116 39.449 38.460 -0.212 0.000 1.291 53 Y HN 0.694 nan 8.280 nan 0.000 0.562 54 T N 4.043 118.162 114.554 -0.724 0.000 2.652 54 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 54 T C 0.271 174.693 174.700 -0.464 0.000 1.039 54 T CA 1.573 63.350 62.100 -0.538 0.000 1.153 54 T CB -0.192 68.382 68.868 -0.489 0.000 0.863 54 T HN 0.458 nan 8.240 nan 0.000 0.428 55 K N 2.399 122.388 120.400 -0.686 0.000 2.218 55 K HA 0.275 4.595 4.320 -0.000 0.000 0.276 55 K C -2.512 174.117 176.600 0.049 0.000 1.022 55 K CA -1.853 54.314 56.287 -0.201 0.000 0.946 55 K CB 0.643 33.125 32.500 -0.031 0.000 1.000 55 K HN 0.175 nan 8.250 nan 0.000 0.468 56 P HA 0.096 nan 4.420 nan 0.000 0.277 56 P C -0.775 176.752 177.300 0.378 0.000 1.240 56 P CA -0.449 62.777 63.100 0.209 0.000 0.798 56 P CB 0.960 32.755 31.700 0.159 0.000 0.979 57 V N 2.563 122.670 119.914 0.322 0.000 2.398 57 V HA 0.173 4.293 4.120 -0.000 0.000 0.286 57 V C 0.539 176.705 176.094 0.119 0.000 1.026 57 V CA -0.577 61.872 62.300 0.248 0.000 0.868 57 V CB 0.624 32.532 31.823 0.142 0.000 0.982 57 V HN 0.623 nan 8.190 nan 0.000 0.443 58 H N 4.134 122.999 119.070 -0.342 0.000 3.109 58 H HA 0.204 4.760 4.556 -0.000 0.000 0.266 58 H C 0.860 175.956 175.328 -0.386 0.000 1.334 58 H CA -0.529 54.933 56.048 -0.977 0.000 1.456 58 H CB 0.864 29.805 29.762 -1.368 0.000 1.587 58 H HN 0.670 nan 8.280 nan 0.000 0.500 59 I N 6.281 126.801 120.570 -0.085 0.000 2.617 59 I HA -0.056 4.114 4.170 -0.000 0.000 0.256 59 I C -0.097 176.133 176.117 0.188 0.000 1.167 59 I CA 0.571 61.934 61.300 0.105 0.000 1.469 59 I CB 0.117 38.245 38.000 0.215 0.000 1.098 59 I HN 0.561 nan 8.210 nan 0.000 0.436 60 W N -0.663 120.513 121.300 -0.208 0.000 3.275 60 W HA 0.372 5.032 4.660 -0.000 0.000 0.306 60 W C -1.775 174.586 176.519 -0.264 0.000 1.259 60 W CA -1.195 56.028 57.345 -0.203 0.000 1.194 60 W CB 0.186 29.621 29.460 -0.041 0.000 1.375 60 W HN -0.261 nan 8.180 nan 0.000 0.564 61 D N 2.863 123.196 120.400 -0.113 0.000 2.217 61 D HA 0.250 4.889 4.640 -0.000 0.000 0.243 61 D C 0.438 176.732 176.300 -0.010 0.000 1.054 61 D CA -0.429 53.469 54.000 -0.171 0.000 0.838 61 D CB 2.202 42.927 40.800 -0.125 0.000 1.162 61 D HN 0.523 nan 8.370 nan 0.000 0.472 62 M N 2.543 122.037 119.600 -0.176 0.000 2.236 62 M HA -0.138 4.342 4.480 -0.000 0.000 0.266 62 M C 1.872 178.221 176.300 0.083 0.000 1.070 62 M CA 1.308 56.596 55.300 -0.020 0.000 1.137 62 M CB 0.101 32.618 32.600 -0.137 0.000 1.378 62 M HN 0.516 nan 8.290 nan 0.000 0.426 63 T N -2.753 111.830 114.554 0.048 0.000 2.904 63 T HA -0.076 4.273 4.350 -0.000 0.000 0.267 63 T C 1.575 176.315 174.700 0.067 0.000 1.059 63 T CA 1.682 63.817 62.100 0.058 0.000 1.137 63 T CB -0.875 68.023 68.868 0.049 0.000 0.879 63 T HN 0.555 nan 8.240 nan 0.000 0.467 64 T N -2.682 111.914 114.554 0.070 0.000 3.040 64 T HA 0.472 4.822 4.350 -0.000 0.000 0.252 64 T C 2.021 176.777 174.700 0.092 0.000 1.064 64 T CA 0.715 62.855 62.100 0.066 0.000 1.110 64 T CB -0.377 68.518 68.868 0.045 0.000 0.921 64 T HN 0.969 nan 8.240 nan 0.000 0.480 65 G N 2.029 110.919 108.800 0.150 0.000 2.159 65 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.256 65 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.256 65 G C 0.298 175.299 174.900 0.168 0.000 0.977 65 G CA 0.464 45.680 45.100 0.194 0.000 0.652 65 G HN 1.171 nan 8.290 nan 0.000 0.531 66 T N -2.122 112.511 114.554 0.132 0.000 2.899 66 T HA 0.632 4.982 4.350 -0.000 0.000 0.295 66 T C 0.172 174.960 174.700 0.147 0.000 1.033 66 T CA -0.041 62.115 62.100 0.094 0.000 1.084 66 T CB 2.610 71.500 68.868 0.037 0.000 0.979 66 T HN 1.457 nan 8.240 nan 0.000 0.532 67 V N 1.187 121.173 119.914 0.120 0.000 2.735 67 V HA 0.769 4.888 4.120 -0.000 0.000 0.310 67 V C -0.005 176.182 176.094 0.153 0.000 1.061 67 V CA -0.816 61.590 62.300 0.176 0.000 0.913 67 V CB 1.330 33.243 31.823 0.150 0.000 1.005 67 V HN 1.438 nan 8.190 nan 0.000 0.428 68 A N 4.493 127.435 122.820 0.202 0.000 2.322 68 A HA 0.783 5.103 4.320 -0.000 0.000 0.269 68 A C 0.263 178.042 177.584 0.325 0.000 1.094 68 A CA -0.160 52.001 52.037 0.207 0.000 0.807 68 A CB 0.713 19.828 19.000 0.190 0.000 1.047 68 A HN 0.979 nan 8.150 nan 0.000 0.487 69 S N -0.155 115.677 115.700 0.219 0.000 2.549 69 S HA 0.832 5.302 4.470 -0.000 0.000 0.297 69 S C -0.771 173.966 174.600 0.229 0.000 1.115 69 S CA -0.269 58.012 58.200 0.135 0.000 1.059 69 S CB 0.802 63.983 63.200 -0.033 0.000 1.046 69 S HN 0.841 nan 8.310 nan 0.000 0.506 70 F N -0.334 119.683 119.950 0.112 0.000 2.711 70 F HA 0.817 5.344 4.527 -0.000 0.000 0.313 70 F C -0.932 174.814 175.800 -0.090 0.000 1.141 70 F CA -0.985 56.981 58.000 -0.057 0.000 0.941 70 F CB 1.307 40.263 39.000 -0.073 0.000 1.349 70 F HN 0.528 nan 8.300 nan 0.000 0.464 71 E N 0.346 120.550 120.200 0.007 0.000 2.343 71 E HA 0.525 4.875 4.350 -0.000 0.000 0.278 71 E C -1.993 174.558 176.600 -0.082 0.000 0.910 71 E CA -0.662 55.718 56.400 -0.033 0.000 0.757 71 E CB 2.548 32.178 29.700 -0.116 0.000 1.218 71 E HN 0.928 nan 8.360 nan 0.000 0.435 72 T N 2.993 117.577 114.554 0.050 0.000 2.952 72 T HA 0.585 4.935 4.350 -0.000 0.000 0.305 72 T C -1.465 173.343 174.700 0.180 0.000 1.064 72 T CA -0.551 61.617 62.100 0.113 0.000 1.008 72 T CB 0.882 69.813 68.868 0.106 0.000 1.078 72 T HN 0.453 nan 8.240 nan 0.000 0.459 73 R N 2.711 123.390 120.500 0.299 0.000 2.725 73 R HA 0.814 5.154 4.340 -0.000 0.000 0.277 73 R C -1.425 175.217 176.300 0.570 0.000 0.987 73 R CA -0.822 55.427 56.100 0.249 0.000 0.901 73 R CB 1.904 32.265 30.300 0.101 0.000 1.207 73 R HN 0.642 nan 8.270 nan 0.000 0.463 74 F N -2.241 117.879 119.950 0.282 0.000 2.719 74 F HA 0.574 5.101 4.527 -0.000 0.000 0.309 74 F C -1.319 174.624 175.800 0.238 0.000 1.138 74 F CA -0.992 57.210 58.000 0.338 0.000 0.943 74 F CB 1.483 40.701 39.000 0.363 0.000 1.304 74 F HN 0.230 nan 8.300 nan 0.000 0.445 75 S N 1.650 117.600 115.700 0.416 0.000 2.482 75 S HA 0.869 5.339 4.470 -0.000 0.000 0.303 75 S C -1.260 173.613 174.600 0.456 0.000 1.091 75 S CA -0.608 57.754 58.200 0.270 0.000 1.057 75 S CB 1.504 64.864 63.200 0.266 0.000 1.031 75 S HN 0.828 nan 8.310 nan 0.000 0.485 76 F N -0.365 119.714 119.950 0.214 0.000 2.685 76 F HA 0.883 5.410 4.527 -0.000 0.000 0.315 76 F C -0.776 175.155 175.800 0.218 0.000 1.126 76 F CA -0.995 57.097 58.000 0.153 0.000 0.950 76 F CB 1.082 40.154 39.000 0.120 0.000 1.360 76 F HN 0.525 nan 8.300 nan 0.000 0.469 77 S N 1.362 117.308 115.700 0.410 0.000 2.540 77 S HA 0.842 5.312 4.470 -0.000 0.000 0.275 77 S C -1.536 173.276 174.600 0.352 0.000 1.123 77 S CA -0.678 57.723 58.200 0.336 0.000 0.907 77 S CB 1.636 65.069 63.200 0.387 0.000 1.081 77 S HN 0.837 nan 8.310 nan 0.000 0.476 78 I N 1.628 122.376 120.570 0.297 0.000 2.466 78 I HA 0.435 4.605 4.170 -0.000 0.000 0.289 78 I C -0.547 175.626 176.117 0.093 0.000 1.026 78 I CA -0.431 60.964 61.300 0.158 0.000 1.078 78 I CB 2.164 40.289 38.000 0.208 0.000 1.249 78 I HN 0.714 nan 8.210 nan 0.000 0.429 79 E N 5.978 126.192 120.200 0.023 0.000 2.158 79 E HA 0.376 4.725 4.350 -0.000 0.000 0.271 79 E C -1.173 175.419 176.600 -0.013 0.000 0.911 79 E CA -0.678 55.729 56.400 0.012 0.000 0.767 79 E CB 1.927 31.633 29.700 0.010 0.000 1.120 79 E HN 0.468 nan 8.360 nan 0.000 0.405 80 Q N 3.725 123.520 119.800 -0.007 0.000 2.462 80 Q HA 0.190 4.530 4.340 -0.000 0.000 0.247 80 Q C -1.691 174.286 176.000 -0.038 0.000 1.044 80 Q CA -1.612 54.191 55.803 -0.000 0.000 0.803 80 Q CB 1.363 30.116 28.738 0.025 0.000 1.190 80 Q HN 0.423 nan 8.270 nan 0.000 0.507 81 P HA -0.120 nan 4.420 nan 0.000 0.225 81 P C -0.529 176.552 177.300 -0.366 0.000 1.156 81 P CA 0.997 63.929 63.100 -0.280 0.000 0.787 81 P CB 0.394 31.838 31.700 -0.426 0.000 0.802 82 Y N -1.169 119.137 120.300 0.010 0.000 2.468 82 Y HA 0.278 4.828 4.550 -0.000 0.000 0.342 82 Y C 1.943 177.844 175.900 0.001 0.000 1.021 82 Y CA -0.517 57.584 58.100 0.002 0.000 1.079 82 Y CB 1.352 39.809 38.460 -0.006 0.000 1.226 82 Y HN -0.372 nan 8.280 nan 0.000 0.460 83 T N 1.721 116.390 114.554 0.192 0.000 2.942 83 T HA 0.015 4.365 4.350 -0.000 0.000 0.265 83 T C 0.140 174.886 174.700 0.077 0.000 1.062 83 T CA 0.885 63.043 62.100 0.096 0.000 1.139 83 T CB -0.101 68.806 68.868 0.066 0.000 0.883 83 T HN 0.628 nan 8.240 nan 0.000 0.468 84 R N 0.983 121.526 120.500 0.071 0.000 2.643 84 R HA 0.494 4.834 4.340 -0.000 0.000 0.269 84 R C -3.358 172.888 176.300 -0.089 0.000 1.037 84 R CA -1.890 54.211 56.100 0.003 0.000 0.894 84 R CB 0.660 30.947 30.300 -0.022 0.000 1.238 84 R HN -0.112 nan 8.270 nan 0.000 0.459 85 P HA 0.074 nan 4.420 nan 0.000 0.272 85 P C -0.480 176.838 177.300 0.030 0.000 1.240 85 P CA -0.569 62.497 63.100 -0.057 0.000 0.791 85 P CB 0.502 32.131 31.700 -0.119 0.000 0.978 86 L N 2.314 123.590 121.223 0.087 0.000 2.525 86 L HA 0.107 4.447 4.340 -0.000 0.000 0.278 86 L C -1.338 175.642 176.870 0.184 0.000 1.218 86 L CA -0.667 54.264 54.840 0.151 0.000 0.878 86 L CB -1.488 40.700 42.059 0.215 0.000 1.127 86 L HN 0.412 nan 8.230 nan 0.000 0.492 87 P HA 0.111 nan 4.420 nan 0.000 0.269 87 P C -0.810 176.632 177.300 0.236 0.000 1.185 87 P CA 0.127 63.334 63.100 0.179 0.000 0.769 87 P CB 0.784 32.562 31.700 0.130 0.000 0.809 88 A N 1.580 124.508 122.820 0.180 0.000 2.586 88 A HA 0.387 4.707 4.320 -0.000 0.000 0.291 88 A C -0.022 177.691 177.584 0.215 0.000 1.062 88 A CA -0.504 51.635 52.037 0.170 0.000 0.666 88 A CB 0.591 19.506 19.000 -0.142 0.000 1.281 88 A HN 0.493 nan 8.150 nan 0.000 0.421 89 D N -0.544 119.983 120.400 0.212 0.000 2.469 89 D HA 0.414 5.054 4.640 -0.000 0.000 0.240 89 D C 0.772 177.192 176.300 0.199 0.000 1.087 89 D CA 1.537 55.643 54.000 0.177 0.000 0.876 89 D CB 1.500 42.357 40.800 0.095 0.000 1.160 89 D HN 1.330 nan 8.370 nan 0.000 0.497 90 G N 0.702 109.625 108.800 0.204 0.000 2.369 90 G HA2 0.317 4.277 3.960 -0.000 0.000 0.293 90 G HA3 0.317 4.277 3.960 -0.000 0.000 0.293 90 G C -2.030 172.818 174.900 -0.087 0.000 1.301 90 G CA -0.568 44.639 45.100 0.177 0.000 0.913 90 G HN 0.124 nan 8.290 nan 0.000 0.540 91 L N -2.393 118.861 121.223 0.051 0.000 2.341 91 L HA 1.033 5.373 4.340 -0.000 0.000 0.254 91 L C -0.370 176.549 176.870 0.082 0.000 1.040 91 L CA -1.416 53.398 54.840 -0.043 0.000 0.837 91 L CB 1.649 43.660 42.059 -0.080 0.000 1.425 91 L HN 1.764 nan 8.230 nan 0.000 0.414 92 V N 0.224 120.169 119.914 0.052 0.000 3.225 92 V HA 0.636 4.756 4.120 -0.000 0.000 0.293 92 V C -1.942 174.264 176.094 0.186 0.000 1.405 92 V CA -0.516 61.885 62.300 0.168 0.000 1.038 92 V CB 2.242 34.115 31.823 0.084 0.000 1.123 92 V HN 0.956 nan 8.190 nan 0.000 0.447 93 F N 6.682 126.729 119.950 0.162 0.000 2.443 93 F HA 0.919 5.446 4.527 -0.000 0.000 0.335 93 F C -0.944 175.018 175.800 0.269 0.000 1.104 93 F CA -1.091 56.980 58.000 0.118 0.000 1.013 93 F CB 1.483 40.617 39.000 0.223 0.000 1.136 93 F HN 0.578 nan 8.300 nan 0.000 0.470 94 F N 4.067 123.465 119.950 -0.920 0.000 2.643 94 F HA 0.820 5.347 4.527 -0.000 0.000 0.314 94 F C -1.837 173.523 175.800 -0.733 0.000 1.096 94 F CA -1.956 55.632 58.000 -0.687 0.000 0.953 94 F CB 1.659 40.408 39.000 -0.417 0.000 1.345 94 F HN 0.350 nan 8.300 nan 0.000 0.468 95 M N 1.920 121.299 119.600 -0.367 0.000 2.267 95 M HA 0.706 5.186 4.480 -0.000 0.000 0.289 95 M C -0.403 175.861 176.300 -0.060 0.000 1.043 95 M CA -0.416 54.701 55.300 -0.304 0.000 0.928 95 M CB 2.121 34.581 32.600 -0.233 0.000 1.613 95 M HN 1.139 nan 8.290 nan 0.000 0.450 96 G N 2.505 111.291 108.800 -0.024 0.000 2.634 96 G HA2 0.674 4.634 3.960 -0.000 0.000 0.309 96 G HA3 0.674 4.634 3.960 -0.000 0.000 0.309 96 G C -3.455 171.485 174.900 0.067 0.000 1.299 96 G CA -1.020 44.118 45.100 0.063 0.000 0.798 96 G HN 0.294 nan 8.290 nan 0.000 0.490 97 P HA 0.180 nan 4.420 nan 0.000 0.264 97 P C 0.745 178.076 177.300 0.052 0.000 1.183 97 P CA 0.208 63.353 63.100 0.075 0.000 0.763 97 P CB 0.465 32.205 31.700 0.068 0.000 0.807 98 T N 0.293 114.875 114.554 0.047 0.000 2.748 98 T HA 0.123 4.473 4.350 -0.000 0.000 0.304 98 T C 0.279 174.977 174.700 -0.002 0.000 1.041 98 T CA -0.621 61.490 62.100 0.018 0.000 1.033 98 T CB -0.010 68.863 68.868 0.008 0.000 0.995 98 T HN 0.366 nan 8.240 nan 0.000 0.536 99 K N -0.767 119.622 120.400 -0.019 0.000 3.077 99 K HA -0.142 4.178 4.320 -0.000 0.000 0.264 99 K C 0.321 176.911 176.600 -0.017 0.000 1.008 99 K CA 1.043 57.313 56.287 -0.028 0.000 0.740 99 K CB -2.795 29.681 32.500 -0.040 0.000 1.273 99 K HN 1.085 nan 8.250 nan 0.000 0.477 100 S N -0.771 114.929 115.700 -0.001 0.000 2.651 100 S HA 0.685 5.155 4.470 -0.000 0.000 0.291 100 S C 0.089 174.683 174.600 -0.010 0.000 1.141 100 S CA -0.873 57.328 58.200 0.002 0.000 1.027 100 S CB 2.505 65.723 63.200 0.030 0.000 1.043 100 S HN 0.201 nan 8.310 nan 0.000 0.530 101 K N 0.993 121.373 120.400 -0.033 0.000 2.221 101 K HA 0.553 4.873 4.320 -0.000 0.000 0.243 101 K C -2.684 173.866 176.600 -0.084 0.000 0.968 101 K CA -2.462 53.794 56.287 -0.052 0.000 0.846 101 K CB 0.910 33.376 32.500 -0.057 0.000 1.141 101 K HN 0.503 nan 8.250 nan 0.000 0.434 102 P HA -0.078 nan 4.420 nan 0.000 0.266 102 P C -0.851 176.349 177.300 -0.167 0.000 1.193 102 P CA 0.188 63.188 63.100 -0.167 0.000 0.770 102 P CB 0.678 32.283 31.700 -0.158 0.000 0.836 103 A N 3.242 125.932 122.820 -0.217 0.000 2.829 103 A HA 0.275 4.595 4.320 -0.000 0.000 0.248 103 A C 0.412 177.903 177.584 -0.156 0.000 1.654 103 A CA -0.272 51.661 52.037 -0.174 0.000 0.860 103 A CB -0.172 18.701 19.000 -0.212 0.000 1.696 103 A HN 0.517 nan 8.150 nan 0.000 0.576 104 Q N -0.430 119.296 119.800 -0.123 0.000 2.432 104 Q HA 0.317 4.657 4.340 -0.000 0.000 0.264 104 Q C 0.644 176.614 176.000 -0.050 0.000 1.035 104 Q CA 0.791 56.542 55.803 -0.087 0.000 0.908 104 Q CB 0.390 29.081 28.738 -0.079 0.000 1.280 104 Q HN 0.821 nan 8.270 nan 0.000 0.455 105 G N -0.079 108.615 108.800 -0.177 0.000 2.773 105 G HA2 0.392 4.352 3.960 -0.000 0.000 0.186 105 G HA3 0.392 4.352 3.960 -0.000 0.000 0.186 105 G C -0.363 174.472 174.900 -0.109 0.000 1.411 105 G CA -0.123 44.833 45.100 -0.239 0.000 1.054 105 G HN 0.768 nan 8.290 nan 0.000 0.579 106 Y N -1.370 118.937 120.300 0.012 0.000 2.887 106 Y HA -0.363 4.187 4.550 -0.000 0.000 0.467 106 Y C 2.419 178.285 175.900 -0.057 0.000 1.191 106 Y CA 0.347 58.425 58.100 -0.036 0.000 2.539 106 Y CB -1.308 37.131 38.460 -0.036 0.000 1.225 106 Y HN 0.692 nan 8.280 nan 0.000 0.630 107 G N -1.112 107.741 108.800 0.088 0.000 2.535 107 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.218 107 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.218 107 G C 0.510 175.443 174.900 0.055 0.000 1.122 107 G CA 1.218 46.377 45.100 0.099 0.000 0.769 107 G HN 0.495 nan 8.290 nan 0.000 0.549 108 Y N -0.775 119.676 120.300 0.251 0.000 2.490 108 Y HA 0.285 4.835 4.550 -0.000 0.000 0.281 108 Y C 1.323 177.253 175.900 0.049 0.000 1.174 108 Y CA -1.232 56.946 58.100 0.130 0.000 1.295 108 Y CB 0.226 38.710 38.460 0.041 0.000 1.062 108 Y HN -0.079 nan 8.280 nan 0.000 0.522 109 L N 0.088 121.370 121.223 0.098 0.000 4.111 109 L HA -0.296 4.044 4.340 -0.000 0.000 0.428 109 L C 1.504 178.269 176.870 -0.175 0.000 1.149 109 L CA 1.223 56.042 54.840 -0.035 0.000 0.981 109 L CB -2.059 39.995 42.059 -0.008 0.000 1.914 109 L HN 0.572 nan 8.230 nan 0.000 1.016 110 G N -2.645 106.059 108.800 -0.161 0.000 2.160 110 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.251 110 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.251 110 G C 0.786 175.405 174.900 -0.469 0.000 1.008 110 G CA 0.514 45.449 45.100 -0.275 0.000 0.724 110 G HN 0.514 nan 8.290 nan 0.000 0.514 111 V N -1.811 117.786 119.914 -0.528 0.000 3.371 111 V HA 0.471 4.591 4.120 -0.000 0.000 0.246 111 V C 0.823 176.273 176.094 -1.073 0.000 1.303 111 V CA 1.051 62.790 62.300 -0.936 0.000 1.156 111 V CB 0.013 31.140 31.823 -1.161 0.000 0.929 111 V HN 0.261 nan 8.190 nan 0.000 0.459 112 F N -0.062 119.688 119.950 -0.334 0.000 2.661 112 F HA 0.461 4.988 4.527 -0.000 0.000 0.347 112 F C 0.917 176.542 175.800 -0.291 0.000 1.086 112 F CA -0.713 56.988 58.000 -0.498 0.000 1.016 112 F CB 1.262 39.893 39.000 -0.615 0.000 1.368 112 F HN -0.233 nan 8.300 nan 0.000 0.505 113 N N -0.875 117.812 118.700 -0.021 0.000 2.382 113 N HA 0.142 4.882 4.740 -0.000 0.000 0.200 113 N C -0.857 174.216 175.510 -0.729 0.000 1.122 113 N CA -0.103 52.782 53.050 -0.275 0.000 0.870 113 N CB 0.302 38.768 38.487 -0.034 0.000 1.176 113 N HN 0.619 nan 8.380 nan 0.000 0.474 114 N N -1.629 116.737 118.700 -0.556 0.000 3.506 114 N HA 0.221 4.960 4.740 -0.000 0.000 0.331 114 N C -0.302 175.037 175.510 -0.284 0.000 1.631 114 N CA -0.437 52.296 53.050 -0.528 0.000 0.786 114 N CB 0.318 38.686 38.487 -0.198 0.000 2.023 114 N HN -0.132 nan 8.380 nan 0.000 0.621 115 S N -2.146 113.455 115.700 -0.165 0.000 2.556 115 S HA 0.261 4.730 4.470 -0.000 0.000 0.216 115 S C 0.027 174.533 174.600 -0.156 0.000 0.970 115 S CA -0.350 57.691 58.200 -0.265 0.000 0.912 115 S CB -0.461 62.652 63.200 -0.144 0.000 0.790 115 S HN 0.433 nan 8.310 nan 0.000 0.504 116 K N 1.828 122.183 120.400 -0.074 0.000 2.219 116 K HA 0.203 4.523 4.320 -0.000 0.000 0.258 116 K C 0.160 176.758 176.600 -0.003 0.000 1.008 116 K CA -0.314 55.956 56.287 -0.028 0.000 0.928 116 K CB 0.257 32.746 32.500 -0.019 0.000 0.983 116 K HN 0.164 nan 8.250 nan 0.000 0.484 117 Q N 1.733 121.532 119.800 -0.002 0.000 2.579 117 Q HA 0.041 4.381 4.340 -0.000 0.000 0.344 117 Q C -0.584 175.452 176.000 0.060 0.000 0.997 117 Q CA 0.019 55.833 55.803 0.018 0.000 0.991 117 Q CB -0.395 28.341 28.738 -0.004 0.000 1.279 117 Q HN 0.470 nan 8.270 nan 0.000 0.420 118 D N 1.109 121.554 120.400 0.075 0.000 2.472 118 D HA -0.031 4.609 4.640 -0.000 0.000 0.248 118 D C 0.433 176.751 176.300 0.030 0.000 1.174 118 D CA 0.317 54.287 54.000 -0.050 0.000 0.883 118 D CB 0.567 41.167 40.800 -0.333 0.000 1.149 118 D HN 0.270 nan 8.370 nan 0.000 0.488 119 N N 1.644 120.350 118.700 0.009 0.000 2.396 119 N HA -0.145 4.595 4.740 -0.000 0.000 0.180 119 N C 1.696 177.233 175.510 0.044 0.000 1.028 119 N CA 0.088 53.171 53.050 0.055 0.000 0.893 119 N CB 0.158 38.667 38.487 0.036 0.000 0.967 119 N HN 0.251 nan 8.380 nan 0.000 0.440 120 S N 0.200 115.869 115.700 -0.052 0.000 2.419 120 S HA -0.163 4.307 4.470 -0.000 0.000 0.235 120 S C 1.480 176.078 174.600 -0.002 0.000 1.019 120 S CA 1.018 59.181 58.200 -0.061 0.000 0.982 120 S CB -0.304 62.809 63.200 -0.145 0.000 0.789 120 S HN 0.323 nan 8.310 nan 0.000 0.490 121 Y N 1.332 121.665 120.300 0.055 0.000 2.151 121 Y HA -0.134 4.416 4.550 -0.000 0.000 0.284 121 Y C 1.702 177.644 175.900 0.070 0.000 1.166 121 Y CA 1.464 59.607 58.100 0.071 0.000 1.163 121 Y CB -0.691 37.868 38.460 0.165 0.000 0.974 121 Y HN 0.389 nan 8.280 nan 0.000 0.511 122 Q N -0.075 119.873 119.800 0.247 0.000 2.435 122 Q HA -0.212 4.128 4.340 -0.000 0.000 0.286 122 Q C -0.544 175.560 176.000 0.173 0.000 1.229 122 Q CA 0.877 56.788 55.803 0.181 0.000 0.884 122 Q CB -2.165 26.664 28.738 0.152 0.000 1.245 122 Q HN 0.287 nan 8.270 nan 0.000 0.488 123 T N 0.750 115.427 114.554 0.206 0.000 2.829 123 T HA 0.697 5.047 4.350 -0.000 0.000 0.280 123 T C -0.456 174.344 174.700 0.167 0.000 0.999 123 T CA -0.626 61.557 62.100 0.139 0.000 0.983 123 T CB 1.658 70.529 68.868 0.005 0.000 0.968 123 T HN 0.312 nan 8.240 nan 0.000 0.446 124 L N 2.828 124.120 121.223 0.115 0.000 2.341 124 L HA 0.882 5.222 4.340 -0.000 0.000 0.278 124 L C -1.047 175.904 176.870 0.135 0.000 1.005 124 L CA -0.529 54.394 54.840 0.138 0.000 0.818 124 L CB 1.024 43.149 42.059 0.110 0.000 1.259 124 L HN 0.806 nan 8.230 nan 0.000 0.418 125 A N 4.286 127.228 122.820 0.204 0.000 2.574 125 A HA 0.708 5.028 4.320 -0.000 0.000 0.297 125 A C -1.780 175.948 177.584 0.240 0.000 1.062 125 A CA -0.469 51.694 52.037 0.209 0.000 0.686 125 A CB 2.079 21.186 19.000 0.179 0.000 1.285 125 A HN 0.407 nan 8.150 nan 0.000 0.403 126 V N 2.826 122.913 119.914 0.289 0.000 2.334 126 V HA 0.419 4.539 4.120 -0.000 0.000 0.281 126 V C 0.055 176.155 176.094 0.010 0.000 1.016 126 V CA -0.302 62.098 62.300 0.167 0.000 0.832 126 V CB 1.064 33.055 31.823 0.280 0.000 0.999 126 V HN 1.022 nan 8.190 nan 0.000 0.439 127 E N 4.109 124.220 120.200 -0.149 0.000 2.232 127 E HA 0.694 5.044 4.350 -0.000 0.000 0.265 127 E C -1.555 174.682 176.600 -0.604 0.000 1.001 127 E CA -0.760 55.529 56.400 -0.185 0.000 0.870 127 E CB 1.754 31.459 29.700 0.010 0.000 1.175 127 E HN 0.385 nan 8.360 nan 0.000 0.407 128 F N 0.911 120.909 119.950 0.079 0.000 2.824 128 F HA 0.220 4.747 4.527 -0.000 0.000 0.375 128 F C -0.556 175.296 175.800 0.086 0.000 1.190 128 F CA -0.946 57.125 58.000 0.118 0.000 1.180 128 F CB 1.284 40.319 39.000 0.058 0.000 1.477 128 F HN 0.402 nan 8.300 nan 0.000 0.542 129 D N 1.318 121.721 120.400 0.005 0.000 2.312 129 D HA 0.178 4.818 4.640 -0.000 0.000 0.252 129 D C 1.068 177.323 176.300 -0.075 0.000 1.150 129 D CA 0.258 54.186 54.000 -0.120 0.000 0.870 129 D CB 1.549 42.069 40.800 -0.467 0.000 1.153 129 D HN 0.559 nan 8.370 nan 0.000 0.457 130 T N 0.677 115.281 114.554 0.084 0.000 3.023 130 T HA 0.188 4.538 4.350 -0.000 0.000 0.253 130 T C 0.361 175.147 174.700 0.144 0.000 1.038 130 T CA -0.412 61.750 62.100 0.103 0.000 0.962 130 T CB -0.024 68.945 68.868 0.169 0.000 1.018 130 T HN 0.235 nan 8.240 nan 0.000 0.521 131 F N 1.982 121.935 119.950 0.004 0.000 2.518 131 F HA 0.648 5.175 4.527 -0.000 0.000 0.323 131 F C -0.299 175.465 175.800 -0.061 0.000 1.129 131 F CA -1.188 56.798 58.000 -0.023 0.000 0.920 131 F CB 2.223 41.208 39.000 -0.024 0.000 1.160 131 F HN -0.050 nan 8.300 nan 0.000 0.440 132 S N 5.307 120.536 115.700 -0.785 0.000 2.416 132 S HA 0.302 4.771 4.470 -0.000 0.000 0.302 132 S C -0.166 174.007 174.600 -0.712 0.000 1.120 132 S CA -0.372 57.486 58.200 -0.570 0.000 1.067 132 S CB -0.639 62.305 63.200 -0.427 0.000 1.057 132 S HN 0.785 nan 8.310 nan 0.000 0.518 133 N N 4.975 123.321 118.700 -0.590 0.000 2.364 133 N HA 0.339 5.079 4.740 -0.000 0.000 0.264 133 N C -1.748 173.316 175.510 -0.744 0.000 1.263 133 N CA -1.491 51.088 53.050 -0.785 0.000 0.959 133 N CB 0.140 37.508 38.487 -1.865 0.000 1.204 133 N HN 0.256 nan 8.380 nan 0.000 0.550 134 P HA -0.075 nan 4.420 nan 0.000 0.220 134 P C 0.198 177.439 177.300 -0.099 0.000 1.148 134 P CA 1.111 64.085 63.100 -0.210 0.000 0.803 134 P CB 0.016 31.718 31.700 0.004 0.000 0.782 135 W N -1.620 119.695 121.300 0.025 0.000 3.290 135 W HA 0.305 4.965 4.660 -0.000 0.000 0.287 135 W C -0.338 176.181 176.519 0.001 0.000 1.288 135 W CA -0.335 57.019 57.345 0.016 0.000 1.725 135 W CB -0.754 28.724 29.460 0.029 0.000 1.103 135 W HN -0.241 nan 8.180 nan 0.000 0.670 136 D N 2.584 122.819 120.400 -0.276 0.000 2.277 136 D HA 0.227 4.867 4.640 -0.000 0.000 0.250 136 D C -1.826 174.372 176.300 -0.170 0.000 1.032 136 D CA -1.371 52.534 54.000 -0.158 0.000 0.947 136 D CB 1.221 41.907 40.800 -0.189 0.000 1.159 136 D HN -0.176 nan 8.370 nan 0.000 0.460 137 P HA 0.132 nan 4.420 nan 0.000 0.274 137 P C -2.050 175.134 177.300 -0.193 0.000 1.260 137 P CA -0.892 62.089 63.100 -0.198 0.000 0.793 137 P CB 0.390 31.935 31.700 -0.257 0.000 1.048 138 P HA -0.031 nan 4.420 nan 0.000 0.225 138 P C 0.052 177.285 177.300 -0.111 0.000 1.156 138 P CA 1.098 64.120 63.100 -0.130 0.000 0.787 138 P CB 0.291 31.933 31.700 -0.097 0.000 0.802 139 Q N 0.994 120.736 119.800 -0.096 0.000 2.288 139 Q HA 0.384 4.724 4.340 -0.000 0.000 0.258 139 Q C -0.020 176.019 176.000 0.065 0.000 0.957 139 Q CA -0.202 55.578 55.803 -0.037 0.000 0.919 139 Q CB 1.059 29.787 28.738 -0.017 0.000 1.185 139 Q HN 0.026 nan 8.270 nan 0.000 0.408 140 V N -0.068 119.870 119.914 0.040 0.000 2.888 140 V HA 0.803 4.923 4.120 -0.000 0.000 0.309 140 V C -2.525 173.508 176.094 -0.102 0.000 1.114 140 V CA -2.318 60.020 62.300 0.064 0.000 0.940 140 V CB 1.814 33.649 31.823 0.021 0.000 1.021 140 V HN 0.676 nan 8.190 nan 0.000 0.426 141 P HA 0.477 nan 4.420 nan 0.000 0.276 141 P C -1.197 176.009 177.300 -0.156 0.000 1.261 141 P CA 0.211 63.136 63.100 -0.292 0.000 0.800 141 P CB 0.710 32.077 31.700 -0.556 0.000 1.066 142 H N -1.539 117.669 119.070 0.230 0.000 3.037 142 H HA 0.499 5.055 4.556 -0.000 0.000 0.355 142 H C -0.969 174.623 175.328 0.439 0.000 1.263 142 H CA -0.978 55.326 56.048 0.427 0.000 1.129 142 H CB 0.554 30.421 29.762 0.176 0.000 1.861 142 H HN 0.191 nan 8.280 nan 0.000 0.546 143 I N 0.850 121.628 120.570 0.346 0.000 2.499 143 I HA 0.516 4.686 4.170 -0.000 0.000 0.296 143 I C 0.621 176.801 176.117 0.105 0.000 0.992 143 I CA -0.303 60.988 61.300 -0.016 0.000 1.297 143 I CB 1.755 39.693 38.000 -0.104 0.000 1.410 143 I HN 0.779 nan 8.210 nan 0.000 0.507 144 G N 5.616 114.400 108.800 -0.026 0.000 2.731 144 G HA2 0.630 4.590 3.960 -0.000 0.000 0.298 144 G HA3 0.630 4.590 3.960 -0.000 0.000 0.298 144 G C -1.171 173.752 174.900 0.039 0.000 1.424 144 G CA -0.468 44.685 45.100 0.087 0.000 1.029 144 G HN 0.434 nan 8.290 nan 0.000 0.518 145 I N 2.260 122.874 120.570 0.073 0.000 2.312 145 I HA 0.248 4.418 4.170 -0.000 0.000 0.290 145 I C -0.909 175.262 176.117 0.091 0.000 1.008 145 I CA -0.690 60.665 61.300 0.092 0.000 1.226 145 I CB 1.561 39.619 38.000 0.096 0.000 1.371 145 I HN 0.253 nan 8.210 nan 0.000 0.468 146 D N 6.883 127.352 120.400 0.116 0.000 2.344 146 D HA 0.342 4.982 4.640 -0.000 0.000 0.239 146 D C -0.515 175.858 176.300 0.122 0.000 1.064 146 D CA -0.222 53.828 54.000 0.083 0.000 0.829 146 D CB 2.705 43.573 40.800 0.113 0.000 1.129 146 D HN 0.041 nan 8.370 nan 0.000 0.506 147 V N 3.872 123.819 119.914 0.055 0.000 2.304 147 V HA 0.174 4.293 4.120 -0.000 0.000 0.278 147 V C 0.284 176.420 176.094 0.071 0.000 1.018 147 V CA -0.822 61.530 62.300 0.087 0.000 0.814 147 V CB 0.580 32.443 31.823 0.067 0.000 1.021 147 V HN 0.539 nan 8.190 nan 0.000 0.440 148 N N 1.972 120.777 118.700 0.175 0.000 2.708 148 N HA -0.184 4.556 4.740 -0.000 0.000 0.251 148 N C 0.031 175.577 175.510 0.061 0.000 1.123 148 N CA 1.598 54.800 53.050 0.253 0.000 0.739 148 N CB -0.662 37.957 38.487 0.220 0.000 1.113 148 N HN 0.828 nan 8.380 nan 0.000 0.561 149 S N -1.165 114.273 115.700 -0.437 0.000 2.565 149 S HA 0.471 4.941 4.470 -0.000 0.000 0.274 149 S C 0.338 174.098 174.600 -1.398 0.000 1.144 149 S CA -0.698 57.023 58.200 -0.799 0.000 0.849 149 S CB 0.971 63.975 63.200 -0.326 0.000 1.103 149 S HN 0.003 nan 8.310 nan 0.000 0.455 150 I N 2.712 122.496 120.570 -1.309 0.000 2.928 150 I HA 0.293 4.463 4.170 -0.000 0.000 0.266 150 I C 1.208 177.059 176.117 -0.443 0.000 1.234 150 I CA 0.704 61.456 61.300 -0.913 0.000 1.483 150 I CB -0.239 37.368 38.000 -0.655 0.000 1.097 150 I HN 0.641 nan 8.210 nan 0.000 0.455 151 R N 1.190 121.452 120.500 -0.397 0.000 2.325 151 R HA 0.211 4.551 4.340 -0.000 0.000 0.323 151 R C -0.070 176.205 176.300 -0.042 0.000 1.177 151 R CA -0.095 55.954 56.100 -0.085 0.000 1.018 151 R CB 0.032 30.298 30.300 -0.058 0.000 1.070 151 R HN 0.229 nan 8.270 nan 0.000 0.495 152 S N 4.163 119.889 115.700 0.043 0.000 2.554 152 S HA -0.081 4.389 4.470 -0.000 0.000 0.290 152 S C 1.642 176.264 174.600 0.037 0.000 1.309 152 S CA -0.048 58.180 58.200 0.047 0.000 1.047 152 S CB 0.422 63.686 63.200 0.108 0.000 0.828 152 S HN 0.740 nan 8.310 nan 0.000 0.509 153 I N -1.880 118.711 120.570 0.036 0.000 3.419 153 I HA 0.391 4.561 4.170 -0.000 0.000 0.286 153 I C 0.413 176.556 176.117 0.043 0.000 1.268 153 I CA 0.374 61.695 61.300 0.035 0.000 1.414 153 I CB 0.046 38.068 38.000 0.038 0.000 1.074 153 I HN 0.317 nan 8.210 nan 0.000 0.457 154 K N 1.543 121.976 120.400 0.054 0.000 2.569 154 K HA 0.443 4.763 4.320 -0.000 0.000 0.259 154 K C -0.863 175.780 176.600 0.071 0.000 0.932 154 K CA -0.177 56.143 56.287 0.055 0.000 0.833 154 K CB 1.715 34.249 32.500 0.058 0.000 1.340 154 K HN 0.289 nan 8.250 nan 0.000 0.429 155 T N 0.265 114.856 114.554 0.062 0.000 2.916 155 T HA 0.692 5.042 4.350 -0.000 0.000 0.292 155 T C -1.185 173.574 174.700 0.097 0.000 1.055 155 T CA -0.767 61.386 62.100 0.087 0.000 1.009 155 T CB 1.823 70.683 68.868 -0.012 0.000 1.118 155 T HN 0.344 nan 8.240 nan 0.000 0.497 156 Q N 1.166 121.063 119.800 0.162 0.000 2.374 156 Q HA 0.471 4.811 4.340 -0.000 0.000 0.250 156 Q C -3.162 173.003 176.000 0.275 0.000 0.918 156 Q CA -1.672 54.240 55.803 0.181 0.000 0.778 156 Q CB 1.985 30.825 28.738 0.169 0.000 1.328 156 Q HN 0.430 nan 8.270 nan 0.000 0.445 157 P HA 0.320 nan 4.420 nan 0.000 0.269 157 P C -1.141 176.317 177.300 0.264 0.000 1.209 157 P CA 0.032 63.285 63.100 0.255 0.000 0.776 157 P CB 0.264 32.045 31.700 0.135 0.000 0.876 158 F N -1.013 118.874 119.950 -0.106 0.000 2.654 158 F HA 0.480 5.007 4.527 -0.000 0.000 0.308 158 F C -1.097 174.604 175.800 -0.166 0.000 1.108 158 F CA -1.475 56.241 58.000 -0.473 0.000 0.957 158 F CB 1.268 39.567 39.000 -1.169 0.000 1.309 158 F HN 0.201 nan 8.300 nan 0.000 0.446 159 Q N 3.036 122.785 119.800 -0.085 0.000 2.267 159 Q HA 0.476 4.816 4.340 -0.000 0.000 0.255 159 Q C -1.250 174.737 176.000 -0.022 0.000 0.923 159 Q CA -0.913 54.856 55.803 -0.056 0.000 0.925 159 Q CB 1.460 30.268 28.738 0.117 0.000 1.195 159 Q HN 0.894 nan 8.270 nan 0.000 0.417 160 L N 3.830 124.961 121.223 -0.153 0.000 2.397 160 L HA 0.200 4.540 4.340 -0.000 0.000 0.271 160 L C -0.556 176.253 176.870 -0.102 0.000 1.148 160 L CA 0.574 55.414 54.840 0.001 0.000 0.825 160 L CB 1.134 43.175 42.059 -0.031 0.000 1.117 160 L HN 0.639 nan 8.230 nan 0.000 0.456 161 D N 3.600 123.798 120.400 -0.337 0.000 2.493 161 D HA 0.100 4.739 4.640 -0.000 0.000 0.235 161 D C -0.369 175.798 176.300 -0.223 0.000 1.117 161 D CA -0.364 53.311 54.000 -0.540 0.000 0.930 161 D CB 0.056 40.049 40.800 -1.345 0.000 1.010 161 D HN 0.609 nan 8.370 nan 0.000 0.514 162 N N 1.004 119.648 118.700 -0.094 0.000 2.132 162 N HA -0.036 4.704 4.740 -0.000 0.000 0.280 162 N C 1.456 176.964 175.510 -0.002 0.000 1.318 162 N CA 1.815 54.853 53.050 -0.019 0.000 0.822 162 N CB 0.267 38.739 38.487 -0.024 0.000 1.058 162 N HN 0.576 nan 8.380 nan 0.000 0.489 163 G N 1.638 110.469 108.800 0.052 0.000 2.220 163 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.269 163 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.269 163 G C -0.144 174.805 174.900 0.082 0.000 0.977 163 G CA 0.341 45.483 45.100 0.070 0.000 0.634 163 G HN 0.634 nan 8.290 nan 0.000 0.539 164 Q N 0.080 119.921 119.800 0.067 0.000 2.259 164 Q HA 0.564 4.904 4.340 -0.000 0.000 0.246 164 Q C 0.613 176.729 176.000 0.192 0.000 0.920 164 Q CA -0.576 55.277 55.803 0.084 0.000 0.895 164 Q CB 1.757 30.488 28.738 -0.012 0.000 1.220 164 Q HN 0.236 nan 8.270 nan 0.000 0.439 165 V N 1.391 121.381 119.914 0.127 0.000 2.572 165 V HA 0.375 4.495 4.120 -0.000 0.000 0.291 165 V C 0.111 176.192 176.094 -0.021 0.000 1.039 165 V CA -0.295 62.048 62.300 0.071 0.000 1.055 165 V CB 0.794 32.616 31.823 -0.002 0.000 0.969 165 V HN 0.805 nan 8.190 nan 0.000 0.482 166 A N 5.099 127.685 122.820 -0.391 0.000 2.330 166 A HA 0.713 5.033 4.320 -0.000 0.000 0.327 166 A C -0.300 176.932 177.584 -0.587 0.000 1.155 166 A CA -0.817 50.749 52.037 -0.785 0.000 0.803 166 A CB 0.667 18.778 19.000 -1.481 0.000 1.208 166 A HN 0.753 nan 8.150 nan 0.000 0.477 167 N N 1.266 119.714 118.700 -0.420 0.000 2.425 167 N HA 0.452 5.192 4.740 -0.000 0.000 0.268 167 N C -1.027 174.280 175.510 -0.337 0.000 0.991 167 N CA -0.177 52.701 53.050 -0.286 0.000 0.931 167 N CB 1.833 40.224 38.487 -0.160 0.000 1.130 167 N HN 0.302 nan 8.380 nan 0.000 0.493 168 V N 2.317 121.971 119.914 -0.433 0.000 2.459 168 V HA 0.448 4.568 4.120 -0.000 0.000 0.295 168 V C -0.003 175.900 176.094 -0.319 0.000 1.029 168 V CA -0.734 61.287 62.300 -0.465 0.000 0.874 168 V CB 1.967 33.234 31.823 -0.927 0.000 0.985 168 V HN 0.281 nan 8.190 nan 0.000 0.438 169 V N 6.512 126.344 119.914 -0.137 0.000 2.444 169 V HA 0.556 4.676 4.120 -0.000 0.000 0.294 169 V C -0.431 175.670 176.094 0.012 0.000 1.022 169 V CA -0.347 61.919 62.300 -0.057 0.000 0.850 169 V CB 1.780 33.575 31.823 -0.045 0.000 0.992 169 V HN 0.693 nan 8.190 nan 0.000 0.426 170 I N 4.697 125.295 120.570 0.048 0.000 2.466 170 I HA 0.591 4.761 4.170 -0.000 0.000 0.289 170 I C -0.484 175.675 176.117 0.070 0.000 1.026 170 I CA -0.592 60.771 61.300 0.106 0.000 1.078 170 I CB 2.068 40.180 38.000 0.187 0.000 1.249 170 I HN 0.533 nan 8.210 nan 0.000 0.429 171 K N 5.408 125.820 120.400 0.020 0.000 2.468 171 K HA 0.459 4.779 4.320 -0.000 0.000 0.252 171 K C -2.010 174.493 176.600 -0.163 0.000 0.932 171 K CA -0.661 55.572 56.287 -0.090 0.000 0.794 171 K CB 2.229 34.673 32.500 -0.095 0.000 1.241 171 K HN 0.466 nan 8.250 nan 0.000 0.428 172 Y N 2.915 122.857 120.300 -0.595 0.000 2.331 172 Y HA 0.376 4.926 4.550 -0.000 0.000 0.334 172 Y C -1.322 174.331 175.900 -0.412 0.000 0.960 172 Y CA -0.826 56.895 58.100 -0.631 0.000 1.130 172 Y CB 1.458 39.147 38.460 -1.285 0.000 1.164 172 Y HN 0.584 nan 8.280 nan 0.000 0.458 173 D N 5.384 125.279 120.400 -0.841 0.000 2.392 173 D HA 0.328 4.968 4.640 -0.000 0.000 0.228 173 D C 0.546 176.339 176.300 -0.844 0.000 1.074 173 D CA 0.037 53.666 54.000 -0.619 0.000 0.838 173 D CB 2.034 42.617 40.800 -0.361 0.000 1.067 173 D HN 0.811 nan 8.370 nan 0.000 0.511 174 A N 2.350 124.820 122.820 -0.584 0.000 1.933 174 A HA -0.187 4.132 4.320 -0.000 0.000 0.218 174 A C 2.121 179.579 177.584 -0.210 0.000 1.175 174 A CA 1.838 53.670 52.037 -0.342 0.000 0.628 174 A CB -0.268 18.708 19.000 -0.040 0.000 0.814 174 A HN 0.542 nan 8.150 nan 0.000 0.444 175 S N 0.416 116.009 115.700 -0.179 0.000 2.368 175 S HA -0.161 4.309 4.470 -0.000 0.000 0.225 175 S C 1.989 176.517 174.600 -0.120 0.000 1.030 175 S CA 1.769 59.899 58.200 -0.116 0.000 0.999 175 S CB -0.787 62.356 63.200 -0.095 0.000 0.844 175 S HN 0.948 nan 8.310 nan 0.000 0.459 176 S N 0.741 116.342 115.700 -0.165 0.000 2.524 176 S HA 0.286 4.756 4.470 -0.000 0.000 0.216 176 S C 0.647 175.166 174.600 -0.135 0.000 0.987 176 S CA 0.069 58.190 58.200 -0.131 0.000 0.909 176 S CB -0.523 62.600 63.200 -0.128 0.000 0.781 176 S HN 0.528 nan 8.310 nan 0.000 0.521 177 K N 0.220 120.487 120.400 -0.222 0.000 3.281 177 K HA -0.116 4.204 4.320 -0.000 0.000 0.295 177 K C -0.778 175.776 176.600 -0.077 0.000 1.233 177 K CA 0.709 56.911 56.287 -0.142 0.000 0.866 177 K CB -1.991 30.514 32.500 0.007 0.000 1.265 177 K HN 0.542 nan 8.250 nan 0.000 0.482 178 I N 1.670 122.115 120.570 -0.208 0.000 2.342 178 I HA 0.149 4.319 4.170 -0.000 0.000 0.291 178 I C 0.009 176.108 176.117 -0.029 0.000 1.010 178 I CA -0.873 60.376 61.300 -0.085 0.000 1.308 178 I CB 0.808 38.748 38.000 -0.100 0.000 1.400 178 I HN -0.005 nan 8.210 nan 0.000 0.488 179 L N 8.662 129.969 121.223 0.140 0.000 2.298 179 L HA 0.550 4.890 4.340 -0.000 0.000 0.284 179 L C -1.008 175.929 176.870 0.112 0.000 1.013 179 L CA -0.418 54.552 54.840 0.216 0.000 0.824 179 L CB 1.351 43.579 42.059 0.282 0.000 1.221 179 L HN 0.486 nan 8.230 nan 0.000 0.418 180 L N 5.350 126.616 121.223 0.072 0.000 2.346 180 L HA 1.016 5.356 4.340 -0.000 0.000 0.274 180 L C -0.987 175.931 176.870 0.080 0.000 1.007 180 L CA -0.211 54.663 54.840 0.056 0.000 0.818 180 L CB 1.864 43.931 42.059 0.013 0.000 1.284 180 L HN 0.731 nan 8.230 nan 0.000 0.424 181 A N 4.133 127.003 122.820 0.084 0.000 2.422 181 A HA 0.838 5.158 4.320 -0.000 0.000 0.302 181 A C -1.665 175.971 177.584 0.087 0.000 1.041 181 A CA -0.512 51.589 52.037 0.105 0.000 0.708 181 A CB 1.748 20.825 19.000 0.128 0.000 1.257 181 A HN 0.637 nan 8.150 nan 0.000 0.414 182 V N 2.502 122.461 119.914 0.074 0.000 2.709 182 V HA 0.614 4.734 4.120 -0.000 0.000 0.308 182 V C -0.741 175.366 176.094 0.021 0.000 1.062 182 V CA -0.472 61.858 62.300 0.050 0.000 0.901 182 V CB 1.842 33.673 31.823 0.013 0.000 1.003 182 V HN 0.889 nan 8.190 nan 0.000 0.425 183 L N 5.061 126.300 121.223 0.026 0.000 2.381 183 L HA 0.841 5.181 4.340 -0.000 0.000 0.274 183 L C -1.376 175.458 176.870 -0.061 0.000 0.988 183 L CA -0.366 54.422 54.840 -0.086 0.000 0.824 183 L CB 1.842 43.806 42.059 -0.159 0.000 1.263 183 L HN 0.488 nan 8.230 nan 0.000 0.410 184 V N 4.338 124.150 119.914 -0.171 0.000 2.604 184 V HA 0.395 4.515 4.120 -0.000 0.000 0.305 184 V C -1.242 174.745 176.094 -0.179 0.000 1.043 184 V CA -0.525 61.710 62.300 -0.107 0.000 0.888 184 V CB 1.870 33.647 31.823 -0.076 0.000 0.995 184 V HN 0.515 nan 8.190 nan 0.000 0.429 185 Y N 5.392 125.703 120.300 0.020 0.000 2.478 185 Y HA 0.377 4.927 4.550 -0.000 0.000 0.329 185 Y C -1.759 174.136 175.900 -0.009 0.000 0.967 185 Y CA -2.375 55.730 58.100 0.007 0.000 1.255 185 Y CB 1.735 40.238 38.460 0.071 0.000 1.103 185 Y HN 0.495 nan 8.280 nan 0.000 0.497 186 P HA -0.204 nan 4.420 nan 0.000 0.218 186 P C 1.559 178.897 177.300 0.063 0.000 1.148 186 P CA 2.061 65.197 63.100 0.061 0.000 0.822 186 P CB 0.330 32.046 31.700 0.027 0.000 0.784 187 S N -0.837 114.914 115.700 0.085 0.000 2.368 187 S HA -0.145 4.325 4.470 -0.000 0.000 0.225 187 S C 1.947 176.561 174.600 0.022 0.000 1.030 187 S CA 1.784 60.005 58.200 0.035 0.000 0.999 187 S CB -1.334 61.869 63.200 0.006 0.000 0.844 187 S HN 0.295 nan 8.310 nan 0.000 0.459 188 S N -0.703 115.025 115.700 0.047 0.000 2.526 188 S HA 0.546 5.016 4.470 -0.000 0.000 0.220 188 S C 1.558 176.185 174.600 0.045 0.000 1.017 188 S CA 0.450 58.669 58.200 0.032 0.000 0.930 188 S CB 0.077 63.288 63.200 0.018 0.000 0.856 188 S HN 1.469 nan 8.310 nan 0.000 0.497 189 G N 1.438 110.279 108.800 0.068 0.000 2.159 189 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.256 189 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.256 189 G C 0.322 175.236 174.900 0.022 0.000 0.977 189 G CA -0.030 45.092 45.100 0.037 0.000 0.652 189 G HN 1.355 nan 8.290 nan 0.000 0.531 190 A N -0.081 122.781 122.820 0.069 0.000 2.477 190 A HA 0.637 4.957 4.320 -0.000 0.000 0.246 190 A C 0.429 177.951 177.584 -0.104 0.000 1.078 190 A CA 0.480 52.505 52.037 -0.020 0.000 0.770 190 A CB 0.213 19.304 19.000 0.151 0.000 1.011 190 A HN 0.879 nan 8.150 nan 0.000 0.494 191 I N 1.627 121.999 120.570 -0.330 0.000 2.545 191 I HA 0.464 4.634 4.170 -0.000 0.000 0.292 191 I C -1.290 174.544 176.117 -0.472 0.000 1.040 191 I CA -0.443 60.707 61.300 -0.250 0.000 1.068 191 I CB 1.901 39.822 38.000 -0.131 0.000 1.251 191 I HN 0.656 nan 8.210 nan 0.000 0.424 192 Y N 2.466 122.784 120.300 0.030 0.000 2.477 192 Y HA 0.618 5.168 4.550 -0.000 0.000 0.347 192 Y C 0.236 176.150 175.900 0.023 0.000 0.981 192 Y CA -0.784 57.344 58.100 0.047 0.000 1.033 192 Y CB 2.490 40.983 38.460 0.055 0.000 1.245 192 Y HN 0.554 nan 8.280 nan 0.000 0.455 193 T N 0.945 115.609 114.554 0.183 0.000 2.903 193 T HA 0.850 5.200 4.350 -0.000 0.000 0.299 193 T C -1.328 173.440 174.700 0.113 0.000 1.093 193 T CA -0.700 61.468 62.100 0.112 0.000 1.002 193 T CB 2.056 70.963 68.868 0.064 0.000 1.127 193 T HN 0.748 nan 8.240 nan 0.000 0.488 194 I N 0.690 121.312 120.570 0.087 0.000 2.787 194 I HA 0.703 4.873 4.170 -0.000 0.000 0.294 194 I C -1.807 174.351 176.117 0.068 0.000 1.365 194 I CA -0.745 60.603 61.300 0.080 0.000 1.029 194 I CB 1.697 39.746 38.000 0.081 0.000 1.313 194 I HN 1.280 nan 8.210 nan 0.000 0.431 195 A N 4.869 127.727 122.820 0.062 0.000 2.604 195 A HA 0.875 5.195 4.320 -0.000 0.000 0.295 195 A C -1.505 176.114 177.584 0.058 0.000 1.067 195 A CA -0.370 51.703 52.037 0.059 0.000 0.683 195 A CB 2.114 21.138 19.000 0.040 0.000 1.281 195 A HN 0.686 nan 8.150 nan 0.000 0.407 196 E N 0.054 120.294 120.200 0.067 0.000 2.439 196 E HA 0.601 4.951 4.350 -0.000 0.000 0.279 196 E C -1.786 174.860 176.600 0.077 0.000 1.077 196 E CA -0.537 55.901 56.400 0.065 0.000 0.849 196 E CB 1.070 30.811 29.700 0.069 0.000 1.408 196 E HN 0.608 nan 8.360 nan 0.000 0.457 197 I N 1.671 122.281 120.570 0.067 0.000 2.371 197 I HA 0.418 4.588 4.170 -0.000 0.000 0.290 197 I C -0.616 175.563 176.117 0.103 0.000 1.028 197 I CA -0.705 60.640 61.300 0.076 0.000 1.345 197 I CB 1.054 39.082 38.000 0.047 0.000 1.407 197 I HN 0.149 nan 8.210 nan 0.000 0.501 198 V N 5.327 125.341 119.914 0.168 0.000 2.569 198 V HA 0.210 4.330 4.120 -0.000 0.000 0.301 198 V C -0.489 175.719 176.094 0.190 0.000 1.044 198 V CA -0.659 61.736 62.300 0.157 0.000 0.874 198 V CB 2.023 33.934 31.823 0.146 0.000 1.002 198 V HN 0.626 nan 8.190 nan 0.000 0.424 199 D N 3.729 124.181 120.400 0.087 0.000 2.524 199 D HA 0.145 4.785 4.640 -0.000 0.000 0.222 199 D C 1.286 177.565 176.300 -0.035 0.000 1.142 199 D CA -0.125 53.904 54.000 0.049 0.000 0.973 199 D CB 1.625 42.422 40.800 -0.006 0.000 1.025 199 D HN 0.482 nan 8.370 nan 0.000 0.519 200 V N 2.272 122.159 119.914 -0.043 0.000 2.660 200 V HA -0.217 3.903 4.120 -0.000 0.000 0.257 200 V C 2.119 178.029 176.094 -0.307 0.000 1.088 200 V CA 1.576 63.793 62.300 -0.139 0.000 1.106 200 V CB -0.642 31.088 31.823 -0.156 0.000 0.686 200 V HN 0.342 nan 8.190 nan 0.000 0.481 201 K N 0.072 120.193 120.400 -0.465 0.000 2.211 201 K HA -0.146 4.174 4.320 -0.000 0.000 0.203 201 K C 2.150 178.307 176.600 -0.738 0.000 1.050 201 K CA 1.801 57.460 56.287 -1.047 0.000 0.945 201 K CB -0.081 31.945 32.500 -0.790 0.000 0.732 201 K HN 0.717 nan 8.250 nan 0.000 0.451 202 Q N -0.570 119.030 119.800 -0.334 0.000 2.396 202 Q HA 0.034 4.374 4.340 -0.000 0.000 0.209 202 Q C 1.713 177.676 176.000 -0.061 0.000 0.906 202 Q CA 0.217 55.921 55.803 -0.164 0.000 0.927 202 Q CB 0.894 29.574 28.738 -0.097 0.000 1.069 202 Q HN 0.099 nan 8.270 nan 0.000 0.523 203 V N 0.520 120.402 119.914 -0.053 0.000 2.521 203 V HA 0.058 4.178 4.120 -0.000 0.000 0.239 203 V C 1.073 177.217 176.094 0.083 0.000 1.053 203 V CA 0.729 63.046 62.300 0.028 0.000 1.073 203 V CB 0.164 32.007 31.823 0.033 0.000 0.746 203 V HN 0.157 nan 8.190 nan 0.000 0.476 204 L N 1.843 123.119 121.223 0.089 0.000 2.416 204 L HA 0.413 4.753 4.340 -0.000 0.000 0.262 204 L C -2.254 174.850 176.870 0.390 0.000 1.093 204 L CA -1.750 53.207 54.840 0.196 0.000 0.801 204 L CB 1.066 43.234 42.059 0.182 0.000 1.191 204 L HN 0.104 nan 8.230 nan 0.000 0.459 205 P HA 0.162 nan 4.420 nan 0.000 0.278 205 P C -0.151 177.357 177.300 0.346 0.000 1.266 205 P CA -0.481 62.841 63.100 0.371 0.000 0.807 205 P CB 1.086 32.914 31.700 0.213 0.000 1.094 206 E N 0.034 120.213 120.200 -0.034 0.000 2.065 206 E HA -0.174 4.175 4.350 -0.000 0.000 0.201 206 E C -0.116 176.354 176.600 -0.216 0.000 1.016 206 E CA 1.708 57.776 56.400 -0.553 0.000 0.818 206 E CB -0.145 29.243 29.700 -0.520 0.000 0.749 206 E HN 0.474 nan 8.360 nan 0.000 0.453 207 W N 0.104 121.377 121.300 -0.046 0.000 2.551 207 W HA 0.416 5.076 4.660 -0.000 0.000 0.330 207 W C -0.461 176.070 176.519 0.019 0.000 1.063 207 W CA -0.740 56.602 57.345 -0.006 0.000 1.222 207 W CB 1.315 30.723 29.460 -0.087 0.000 1.349 207 W HN -0.206 nan 8.180 nan 0.000 0.536 208 V N -0.978 119.076 119.914 0.234 0.000 3.114 208 V HA 0.602 4.722 4.120 -0.000 0.000 0.308 208 V C -1.090 175.039 176.094 0.059 0.000 1.168 208 V CA -1.098 61.271 62.300 0.115 0.000 1.015 208 V CB 2.154 34.008 31.823 0.051 0.000 1.050 208 V HN 0.379 nan 8.190 nan 0.000 0.433 209 D N 1.534 121.923 120.400 -0.019 0.000 2.163 209 D HA 0.645 5.285 4.640 -0.000 0.000 0.248 209 D C -0.201 175.955 176.300 -0.241 0.000 1.035 209 D CA 0.020 53.974 54.000 -0.076 0.000 0.872 209 D CB 2.092 42.851 40.800 -0.069 0.000 1.183 209 D HN 0.978 nan 8.370 nan 0.000 0.445 210 V N -1.004 118.756 119.914 -0.258 0.000 2.667 210 V HA 1.030 5.150 4.120 -0.000 0.000 0.308 210 V C 0.291 176.202 176.094 -0.306 0.000 1.048 210 V CA -0.461 61.597 62.300 -0.402 0.000 0.928 210 V CB 1.450 33.035 31.823 -0.396 0.000 1.004 210 V HN 0.627 nan 8.190 nan 0.000 0.444 211 G N 2.440 110.802 108.800 -0.730 0.000 2.550 211 G HA2 0.618 4.578 3.960 -0.000 0.000 0.293 211 G HA3 0.618 4.578 3.960 -0.000 0.000 0.293 211 G C -1.916 172.613 174.900 -0.619 0.000 1.402 211 G CA -1.010 43.733 45.100 -0.594 0.000 0.784 211 G HN 0.871 nan 8.290 nan 0.000 0.482 212 L N 0.344 121.336 121.223 -0.385 0.000 2.354 212 L HA 0.832 5.172 4.340 -0.000 0.000 0.269 212 L C -0.065 176.797 176.870 -0.013 0.000 1.005 212 L CA -0.944 53.726 54.840 -0.284 0.000 0.819 212 L CB 2.236 43.855 42.059 -0.733 0.000 1.311 212 L HN 0.609 nan 8.230 nan 0.000 0.423 213 S N 0.569 116.235 115.700 -0.057 0.000 2.541 213 S HA 0.887 5.357 4.470 -0.000 0.000 0.271 213 S C -0.884 173.590 174.600 -0.211 0.000 1.133 213 S CA -0.307 57.796 58.200 -0.162 0.000 0.876 213 S CB 2.027 65.024 63.200 -0.338 0.000 1.105 213 S HN 0.846 nan 8.310 nan 0.000 0.470 214 G N 1.007 109.658 108.800 -0.249 0.000 2.660 214 G HA2 0.871 4.831 3.960 -0.000 0.000 0.294 214 G HA3 0.871 4.831 3.960 -0.000 0.000 0.294 214 G C -1.253 173.429 174.900 -0.363 0.000 1.369 214 G CA -0.221 44.656 45.100 -0.372 0.000 0.912 214 G HN 1.244 nan 8.290 nan 0.000 0.479 215 A N 0.156 122.699 122.820 -0.462 0.000 2.574 215 A HA 0.910 5.229 4.320 -0.000 0.000 0.297 215 A C -0.035 177.486 177.584 -0.105 0.000 1.062 215 A CA -0.034 51.870 52.037 -0.220 0.000 0.686 215 A CB 1.419 20.349 19.000 -0.117 0.000 1.285 215 A HN 1.642 nan 8.150 nan 0.000 0.403 216 T N -0.553 114.043 114.554 0.070 0.000 2.937 216 T HA 0.761 5.111 4.350 -0.000 0.000 0.283 216 T C 0.840 175.676 174.700 0.227 0.000 1.012 216 T CA -0.077 62.141 62.100 0.198 0.000 0.997 216 T CB 1.136 70.148 68.868 0.241 0.000 1.136 216 T HN 1.718 nan 8.240 nan 0.000 0.551 217 G N -0.761 108.142 108.800 0.172 0.000 2.732 217 G HA2 0.408 4.367 3.960 -0.000 0.000 0.244 217 G HA3 0.408 4.367 3.960 -0.000 0.000 0.244 217 G C 0.973 175.910 174.900 0.061 0.000 1.226 217 G CA -0.295 44.822 45.100 0.029 0.000 0.860 217 G HN 1.134 nan 8.290 nan 0.000 0.583 218 A N -0.179 122.402 122.820 -0.397 0.000 2.178 218 A HA 0.273 4.593 4.320 -0.000 0.000 0.211 218 A C 1.200 178.767 177.584 -0.028 0.000 1.157 218 A CA 0.992 52.682 52.037 -0.578 0.000 0.780 218 A CB -0.173 18.132 19.000 -1.158 0.000 0.828 218 A HN 0.785 nan 8.150 nan 0.000 0.476 219 Q N -1.004 118.689 119.800 -0.178 0.000 2.399 219 Q HA 0.606 4.946 4.340 -0.000 0.000 0.276 219 Q C -0.300 175.035 176.000 -1.108 0.000 1.098 219 Q CA -1.128 54.364 55.803 -0.519 0.000 0.827 219 Q CB 1.287 29.797 28.738 -0.380 0.000 1.386 219 Q HN 0.244 nan 8.270 nan 0.000 0.443 220 R N 0.845 120.319 120.500 -1.709 0.000 2.583 220 R HA -0.131 4.209 4.340 -0.000 0.000 0.274 220 R C -0.534 175.210 176.300 -0.927 0.000 0.998 220 R CA 1.291 56.257 56.100 -1.890 0.000 1.081 220 R CB -0.006 29.668 30.300 -1.043 0.000 0.940 220 R HN 0.856 nan 8.270 nan 0.000 0.413 221 D N 0.700 120.696 120.400 -0.672 0.000 3.006 221 D HA -0.226 4.414 4.640 -0.000 0.000 0.208 221 D C -0.643 175.617 176.300 -0.066 0.000 1.116 221 D CA 1.727 55.594 54.000 -0.221 0.000 0.998 221 D CB -1.038 39.484 40.800 -0.462 0.000 1.124 221 D HN 0.676 nan 8.370 nan 0.000 0.413 222 A N 0.315 123.062 122.820 -0.121 0.000 2.805 222 A HA 0.584 4.904 4.320 -0.000 0.000 0.301 222 A C 0.646 178.298 177.584 0.113 0.000 1.557 222 A CA 0.944 52.964 52.037 -0.028 0.000 1.254 222 A CB -0.003 18.916 19.000 -0.134 0.000 1.114 222 A HN 0.506 nan 8.150 nan 0.000 0.553 223 A N 2.328 125.250 122.820 0.169 0.000 2.581 223 A HA 0.897 5.217 4.320 -0.000 0.000 0.290 223 A C -0.792 176.889 177.584 0.162 0.000 1.119 223 A CA -0.232 51.931 52.037 0.209 0.000 0.670 223 A CB 1.105 20.264 19.000 0.265 0.000 1.280 223 A HN 1.054 nan 8.150 nan 0.000 0.425 224 E N -1.045 119.230 120.200 0.124 0.000 2.409 224 E HA 0.535 4.885 4.350 -0.000 0.000 0.280 224 E C -0.639 175.858 176.600 -0.172 0.000 1.079 224 E CA -0.484 55.901 56.400 -0.024 0.000 0.840 224 E CB 0.841 30.499 29.700 -0.071 0.000 1.309 224 E HN 0.965 nan 8.360 nan 0.000 0.447 225 T N -1.189 113.244 114.554 -0.201 0.000 2.828 225 T HA 0.411 4.761 4.350 -0.000 0.000 0.290 225 T C -0.289 174.114 174.700 -0.495 0.000 1.019 225 T CA -0.284 61.709 62.100 -0.177 0.000 1.031 225 T CB 0.395 69.239 68.868 -0.040 0.000 1.001 225 T HN 0.622 nan 8.240 nan 0.000 0.531 226 H N -0.297 118.803 119.070 0.051 0.000 2.600 226 H HA 0.322 4.878 4.556 -0.000 0.000 0.224 226 H C -1.192 174.123 175.328 -0.021 0.000 1.413 226 H CA -0.784 55.280 56.048 0.027 0.000 1.401 226 H CB 0.095 29.845 29.762 -0.019 0.000 1.772 226 H HN 0.569 nan 8.280 nan 0.000 0.528 227 D N 1.456 121.879 120.400 0.039 0.000 2.210 227 D HA 0.289 4.929 4.640 -0.000 0.000 0.249 227 D C 0.133 176.291 176.300 -0.236 0.000 1.078 227 D CA -0.368 53.559 54.000 -0.121 0.000 0.875 227 D CB 2.575 43.272 40.800 -0.172 0.000 1.175 227 D HN 0.097 nan 8.370 nan 0.000 0.440 228 V N 2.500 122.262 119.914 -0.254 0.000 2.581 228 V HA 0.176 4.296 4.120 -0.000 0.000 0.303 228 V C -0.115 175.941 176.094 -0.063 0.000 1.041 228 V CA -0.585 61.672 62.300 -0.071 0.000 0.907 228 V CB 1.474 33.337 31.823 0.065 0.000 0.994 228 V HN 0.515 nan 8.190 nan 0.000 0.442 229 Y N 1.335 121.909 120.300 0.457 0.000 2.498 229 Y HA 0.313 4.863 4.550 -0.000 0.000 0.259 229 Y C 1.218 177.239 175.900 0.202 0.000 1.086 229 Y CA 0.297 58.606 58.100 0.348 0.000 1.287 229 Y CB 0.618 39.199 38.460 0.202 0.000 1.146 229 Y HN 0.739 nan 8.280 nan 0.000 0.523 230 S N -2.214 113.725 115.700 0.398 0.000 2.615 230 S HA 0.574 5.044 4.470 -0.000 0.000 0.269 230 S C -2.043 172.919 174.600 0.604 0.000 1.161 230 S CA -0.751 57.549 58.200 0.167 0.000 0.817 230 S CB 2.363 65.678 63.200 0.190 0.000 1.131 230 S HN 0.180 nan 8.310 nan 0.000 0.467 231 W N 1.703 123.223 121.300 0.366 0.000 4.020 231 W HA 0.620 5.280 4.660 -0.000 0.000 0.293 231 W C -1.424 175.450 176.519 0.592 0.000 1.236 231 W CA -0.075 57.624 57.345 0.591 0.000 1.265 231 W CB 1.241 31.158 29.460 0.762 0.000 1.248 231 W HN 1.323 nan 8.180 nan 0.000 0.501 232 S N 4.528 120.440 115.700 0.353 0.000 2.599 232 S HA 0.918 5.388 4.470 -0.000 0.000 0.287 232 S C -1.561 172.812 174.600 -0.379 0.000 1.105 232 S CA -0.639 57.520 58.200 -0.068 0.000 0.899 232 S CB 2.849 66.041 63.200 -0.013 0.000 1.100 232 S HN 0.803 nan 8.310 nan 0.000 0.482 233 F N 1.199 120.501 119.950 -1.079 0.000 2.641 233 F HA 0.611 5.138 4.527 -0.000 0.000 0.308 233 F C -1.476 173.944 175.800 -0.634 0.000 1.105 233 F CA -0.296 57.147 58.000 -0.929 0.000 0.964 233 F CB 1.839 39.974 39.000 -1.442 0.000 1.294 233 F HN 0.978 nan 8.300 nan 0.000 0.442 234 H N 3.712 122.045 119.070 -1.227 0.000 3.042 234 H HA 0.775 5.331 4.556 -0.000 0.000 0.345 234 H C -2.077 172.793 175.328 -0.765 0.000 1.052 234 H CA -0.207 55.397 56.048 -0.740 0.000 1.311 234 H CB 1.706 31.230 29.762 -0.396 0.000 1.810 234 H HN 1.034 nan 8.280 nan 0.000 0.505 235 A N 3.309 125.841 122.820 -0.480 0.000 2.414 235 A HA 0.572 4.892 4.320 -0.000 0.000 0.306 235 A C -1.045 176.515 177.584 -0.039 0.000 1.054 235 A CA -0.517 51.469 52.037 -0.085 0.000 0.724 235 A CB 1.865 20.932 19.000 0.112 0.000 1.267 235 A HN 0.503 nan 8.150 nan 0.000 0.418 236 S N 1.843 117.597 115.700 0.089 0.000 2.647 236 S HA 0.562 5.032 4.470 -0.000 0.000 0.300 236 S C -1.377 173.254 174.600 0.052 0.000 1.129 236 S CA -0.489 57.751 58.200 0.066 0.000 1.029 236 S CB 0.900 64.170 63.200 0.116 0.000 1.007 236 S HN 0.938 nan 8.310 nan 0.000 0.484 237 L N 7.450 128.676 121.223 0.005 0.000 2.276 237 L HA 0.623 4.963 4.340 -0.000 0.000 0.286 237 L C -2.450 174.404 176.870 -0.027 0.000 1.024 237 L CA -2.085 52.733 54.840 -0.037 0.000 0.826 237 L CB 1.464 43.426 42.059 -0.161 0.000 1.211 237 L HN 0.490 nan 8.230 nan 0.000 0.422 238 P HA 0.078 nan 4.420 nan 0.000 0.266 238 P C -0.851 176.444 177.300 -0.008 0.000 1.215 238 P CA 0.064 63.162 63.100 -0.002 0.000 0.763 238 P CB 0.487 32.190 31.700 0.004 0.000 0.806 239 E N 2.048 122.248 120.200 -0.000 0.000 1.998 239 E HA 0.128 4.478 4.350 -0.000 0.000 0.257 239 E C -0.051 176.556 176.600 0.012 0.000 1.038 239 E CA -0.289 56.114 56.400 0.005 0.000 0.869 239 E CB 0.047 29.755 29.700 0.014 0.000 1.135 239 E HN 0.329 nan 8.360 nan 0.000 0.430 240 T N 2.082 116.644 114.554 0.013 0.000 4.508 240 T HA 0.204 4.554 4.350 -0.000 0.000 0.232 240 T C 0.200 174.911 174.700 0.019 0.000 1.027 240 T CA 0.230 62.340 62.100 0.016 0.000 0.999 240 T CB -0.857 68.022 68.868 0.018 0.000 1.402 240 T HN 0.630 nan 8.240 nan 0.000 1.003 241 N N 0.000 118.711 118.700 0.019 0.000 1.763 241 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 241 N CA 0.000 nan 53.050 nan 0.000 0.885 241 N CB 0.000 nan 38.487 nan 0.000 1.341 241 N HN 0.000 nan 8.380 nan 0.000 0.667