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 3ngb_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVQLVQSGGQ MKKPGESMRI ScRASGYEFI DcTLNWIRLA PGKRPEWMGW DATA SEQUENCE LPRGGAVNYA RPLQGRVTMT RDVYSDTAFL ELTVDDTAVY FcTRGKNcDF DATA SEQUENCE EHWGRGTPVI VSSPSTKGPS VFPLAPSSKS TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK AEPKSC 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.038 176.000 0.063 0.000 1.003 1 Q CA 0.000 55.836 55.803 0.055 0.000 1.022 1 Q CB 0.000 28.766 28.738 0.046 0.000 1.108 2 V N 3.300 123.241 119.914 0.046 0.000 2.506 2 V HA -0.047 4.073 4.120 -0.001 0.000 0.296 2 V C -0.065 176.052 176.094 0.039 0.000 1.004 2 V CA 1.247 63.537 62.300 -0.017 0.000 1.150 2 V CB 0.300 31.875 31.823 -0.413 0.000 0.911 2 V HN 0.199 nan 8.190 nan 0.000 0.476 3 Q N 4.455 124.307 119.800 0.085 0.000 2.289 3 Q HA 0.556 4.896 4.340 -0.001 0.000 0.270 3 Q C -2.009 174.054 176.000 0.106 0.000 1.038 3 Q CA -0.923 54.941 55.803 0.102 0.000 0.812 3 Q CB 1.999 30.787 28.738 0.083 0.000 1.300 3 Q HN 0.566 nan 8.270 nan 0.000 0.427 4 L N 3.435 124.724 121.223 0.110 0.000 2.313 4 L HA 0.548 4.888 4.340 -0.001 0.000 0.283 4 L C -0.873 176.045 176.870 0.081 0.000 1.013 4 L CA -0.538 54.354 54.840 0.088 0.000 0.816 4 L CB 1.868 43.968 42.059 0.068 0.000 1.236 4 L HN 0.442 nan 8.230 nan 0.000 0.419 5 V N 3.814 123.760 119.914 0.053 0.000 2.448 5 V HA 0.525 4.644 4.120 -0.001 0.000 0.295 5 V C -0.094 176.031 176.094 0.051 0.000 1.025 5 V CA -0.750 61.582 62.300 0.052 0.000 0.859 5 V CB 1.617 33.458 31.823 0.031 0.000 0.988 5 V HN 0.736 nan 8.190 nan 0.000 0.431 6 Q N 1.755 121.600 119.800 0.074 0.000 2.297 6 Q HA 0.574 4.914 4.340 -0.001 0.000 0.269 6 Q C 0.327 176.374 176.000 0.078 0.000 1.051 6 Q CA -0.618 55.242 55.803 0.097 0.000 0.869 6 Q CB 2.186 31.003 28.738 0.132 0.000 1.346 6 Q HN 0.887 nan 8.270 nan 0.000 0.457 7 S N -0.181 115.571 115.700 0.086 0.000 2.618 7 S HA 0.396 4.865 4.470 -0.001 0.000 0.254 7 S C 0.539 175.166 174.600 0.046 0.000 1.284 7 S CA -0.282 57.954 58.200 0.061 0.000 0.975 7 S CB 0.072 63.310 63.200 0.063 0.000 1.022 7 S HN 0.686 nan 8.310 nan 0.000 0.571 8 G N -1.165 107.654 108.800 0.031 0.000 2.522 8 G HA2 0.553 4.512 3.960 -0.001 0.000 0.304 8 G HA3 0.553 4.512 3.960 -0.001 0.000 0.304 8 G C 0.247 175.154 174.900 0.011 0.000 1.210 8 G CA -0.608 44.505 45.100 0.021 0.000 0.960 8 G HN 0.965 nan 8.290 nan 0.000 0.497 9 G N -1.265 107.540 108.800 0.009 0.000 2.503 9 G HA2 0.507 4.467 3.960 -0.001 0.000 0.257 9 G HA3 0.507 4.467 3.960 -0.001 0.000 0.257 9 G C -0.440 174.458 174.900 -0.004 0.000 1.214 9 G CA -0.265 44.837 45.100 0.004 0.000 0.839 9 G HN 0.583 nan 8.290 nan 0.000 0.559 10 Q N 0.110 119.903 119.800 -0.011 0.000 2.359 10 Q HA 0.422 4.762 4.340 -0.001 0.000 0.274 10 Q C -0.682 175.312 176.000 -0.011 0.000 1.074 10 Q CA -0.555 55.236 55.803 -0.019 0.000 0.810 10 Q CB 2.960 31.672 28.738 -0.043 0.000 1.342 10 Q HN 0.475 nan 8.270 nan 0.000 0.427 11 M N 2.269 121.863 119.600 -0.009 0.000 2.047 11 M HA 0.443 4.922 4.480 -0.001 0.000 0.342 11 M C -0.761 175.534 176.300 -0.009 0.000 1.058 11 M CA -0.750 54.548 55.300 -0.003 0.000 0.991 11 M CB 0.869 33.468 32.600 -0.002 0.000 1.474 11 M HN 0.240 nan 8.290 nan 0.000 0.419 12 K N 2.397 122.793 120.400 -0.007 0.000 2.168 12 K HA 0.628 4.947 4.320 -0.001 0.000 0.239 12 K C -0.632 175.968 176.600 0.000 0.000 0.999 12 K CA -0.453 55.827 56.287 -0.013 0.000 0.900 12 K CB 1.501 33.986 32.500 -0.027 0.000 1.111 12 K HN 0.392 nan 8.250 nan 0.000 0.452 13 K N 1.384 121.783 120.400 -0.002 0.000 2.267 13 K HA 0.462 4.782 4.320 -0.001 0.000 0.246 13 K C -2.477 174.128 176.600 0.007 0.000 0.954 13 K CA -2.162 54.130 56.287 0.008 0.000 0.824 13 K CB 1.393 33.896 32.500 0.005 0.000 1.167 13 K HN 0.320 nan 8.250 nan 0.000 0.431 14 P HA -0.117 nan 4.420 nan 0.000 0.264 14 P C 0.656 177.958 177.300 0.002 0.000 1.179 14 P CA 1.131 64.241 63.100 0.017 0.000 0.763 14 P CB 0.437 32.154 31.700 0.029 0.000 0.806 15 G N 1.359 110.156 108.800 -0.006 0.000 2.336 15 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.233 15 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.233 15 G C 0.276 175.162 174.900 -0.024 0.000 1.053 15 G CA -0.052 45.039 45.100 -0.015 0.000 0.625 15 G HN 0.564 nan 8.290 nan 0.000 0.511 16 E N 0.854 121.039 120.200 -0.025 0.000 2.435 16 E HA 0.505 4.855 4.350 -0.001 0.000 0.254 16 E C 0.635 177.205 176.600 -0.051 0.000 1.289 16 E CA 0.438 56.816 56.400 -0.036 0.000 0.983 16 E CB 0.646 30.326 29.700 -0.033 0.000 1.010 16 E HN 0.678 nan 8.360 nan 0.000 0.509 17 S N -0.186 115.475 115.700 -0.065 0.000 2.599 17 S HA 0.640 5.110 4.470 -0.001 0.000 0.287 17 S C -0.470 174.066 174.600 -0.106 0.000 1.105 17 S CA -1.064 57.083 58.200 -0.089 0.000 0.899 17 S CB 1.240 64.385 63.200 -0.092 0.000 1.100 17 S HN 0.553 nan 8.310 nan 0.000 0.482 18 M N 1.072 120.583 119.600 -0.148 0.000 2.664 18 M HA 0.717 5.197 4.480 -0.001 0.000 0.314 18 M C -1.000 175.186 176.300 -0.191 0.000 1.200 18 M CA -0.673 54.522 55.300 -0.176 0.000 0.916 18 M CB 1.920 34.370 32.600 -0.249 0.000 1.717 18 M HN 0.672 nan 8.290 nan 0.000 0.470 19 R N 3.360 123.763 120.500 -0.161 0.000 2.515 19 R HA 0.695 5.035 4.340 -0.001 0.000 0.291 19 R C -1.396 174.845 176.300 -0.099 0.000 1.046 19 R CA -0.576 55.445 56.100 -0.131 0.000 0.914 19 R CB 2.265 32.521 30.300 -0.073 0.000 1.191 19 R HN 0.945 nan 8.270 nan 0.000 0.435 20 I N -0.765 119.725 120.570 -0.133 0.000 2.689 20 I HA 0.615 4.784 4.170 -0.001 0.000 0.299 20 I C -0.134 176.019 176.117 0.061 0.000 1.059 20 I CA -0.869 60.397 61.300 -0.058 0.000 1.055 20 I CB 2.348 40.271 38.000 -0.129 0.000 1.243 20 I HN 0.505 nan 8.210 nan 0.000 0.425 21 S N 3.595 119.380 115.700 0.142 0.000 2.621 21 S HA 0.657 5.126 4.470 -0.001 0.000 0.302 21 S C -0.699 174.004 174.600 0.171 0.000 1.093 21 S CA -0.663 57.577 58.200 0.067 0.000 1.017 21 S CB 1.804 64.982 63.200 -0.037 0.000 1.077 21 S HN 0.913 nan 8.310 nan 0.000 0.517 22 c N 3.277 121.920 118.600 0.071 0.000 2.801 22 c HA 0.563 5.132 4.570 -0.001 0.000 0.296 22 c C -0.054 174.006 174.090 -0.051 0.000 1.054 22 c CA -0.512 55.837 56.329 0.033 0.000 1.442 22 c CB -0.724 41.729 42.510 -0.096 0.000 1.860 22 c HN 1.059 nan 8.230 nan 0.000 0.459 23 R N 3.858 124.323 120.500 -0.060 0.000 2.298 23 R HA 0.638 4.977 4.340 -0.001 0.000 0.310 23 R C -0.044 176.237 176.300 -0.032 0.000 1.068 23 R CA 0.153 56.197 56.100 -0.094 0.000 0.957 23 R CB 0.879 31.123 30.300 -0.093 0.000 1.003 23 R HN 0.842 nan 8.270 nan 0.000 0.454 24 A N 3.045 125.848 122.820 -0.029 0.000 2.324 24 A HA 0.583 4.902 4.320 -0.001 0.000 0.330 24 A C -0.784 176.746 177.584 -0.090 0.000 1.165 24 A CA -0.535 51.531 52.037 0.047 0.000 0.813 24 A CB 1.395 20.541 19.000 0.243 0.000 1.197 24 A HN 0.861 nan 8.150 nan 0.000 0.484 25 S N -0.034 115.647 115.700 -0.032 0.000 2.651 25 S HA 0.785 5.255 4.470 -0.001 0.000 0.279 25 S C 0.475 175.091 174.600 0.028 0.000 1.148 25 S CA 0.076 58.230 58.200 -0.077 0.000 0.837 25 S CB 1.266 64.441 63.200 -0.043 0.000 1.138 25 S HN 2.603 nan 8.310 nan 0.000 0.478 26 G N -0.238 108.566 108.800 0.008 0.000 2.175 26 G HA2 -0.094 3.866 3.960 -0.001 0.000 0.244 26 G HA3 -0.094 3.866 3.960 -0.001 0.000 0.244 26 G C -0.274 174.732 174.900 0.177 0.000 0.982 26 G CA 0.835 45.989 45.100 0.089 0.000 0.641 26 G HN 2.101 nan 8.290 nan 0.000 0.527 27 Y N -2.191 118.093 120.300 -0.028 0.000 2.750 27 Y HA 0.740 5.290 4.550 -0.001 0.000 0.335 27 Y C -0.715 175.194 175.900 0.014 0.000 1.252 27 Y CA -1.800 56.286 58.100 -0.023 0.000 1.064 27 Y CB 0.375 38.799 38.460 -0.059 0.000 1.321 27 Y HN -0.043 nan 8.280 nan 0.000 0.451 28 E N 1.746 122.000 120.200 0.090 0.000 2.166 28 E HA 0.070 4.420 4.350 -0.001 0.000 0.279 28 E C 0.051 176.661 176.600 0.017 0.000 1.095 28 E CA -0.051 56.362 56.400 0.022 0.000 0.888 28 E CB 0.585 30.330 29.700 0.075 0.000 1.041 28 E HN 0.789 nan 8.360 nan 0.000 0.414 29 F N 3.923 123.711 119.950 -0.271 0.000 2.126 29 F HA -0.197 4.330 4.527 -0.001 0.000 0.299 29 F C 1.946 177.749 175.800 0.004 0.000 1.096 29 F CA 1.493 59.360 58.000 -0.223 0.000 1.255 29 F CB -0.025 38.849 39.000 -0.211 0.000 0.997 29 F HN 0.539 nan 8.300 nan 0.000 0.479 30 I N -2.806 117.812 120.570 0.080 0.000 3.334 30 I HA -0.057 4.112 4.170 -0.001 0.000 0.282 30 I C 1.154 177.262 176.117 -0.013 0.000 1.313 30 I CA 0.843 62.156 61.300 0.021 0.000 1.396 30 I CB -0.556 37.495 38.000 0.084 0.000 1.054 30 I HN -0.039 nan 8.210 nan 0.000 0.495 31 D N 1.164 121.572 120.400 0.015 0.000 2.202 31 D HA 0.090 4.730 4.640 -0.001 0.000 0.214 31 D C 0.788 177.067 176.300 -0.036 0.000 0.967 31 D CA 0.667 54.673 54.000 0.011 0.000 0.871 31 D CB -0.065 40.768 40.800 0.055 0.000 1.020 31 D HN 0.376 nan 8.370 nan 0.000 0.474 32 c N 1.109 119.696 118.600 -0.023 0.000 2.398 32 c HA 0.565 5.134 4.570 -0.001 0.000 0.364 32 c C 0.778 174.775 174.090 -0.155 0.000 1.219 32 c CA -0.820 55.446 56.329 -0.105 0.000 2.312 32 c CB 1.026 43.427 42.510 -0.182 0.000 2.428 32 c HN 0.343 nan 8.230 nan 0.000 0.564 33 T N 1.138 115.592 114.554 -0.166 0.000 2.882 33 T HA 0.647 4.996 4.350 -0.001 0.000 0.287 33 T C -0.724 173.910 174.700 -0.109 0.000 0.992 33 T CA -0.493 61.514 62.100 -0.155 0.000 1.076 33 T CB 0.555 69.275 68.868 -0.247 0.000 0.961 33 T HN 0.325 nan 8.240 nan 0.000 0.490 34 L N 3.248 124.432 121.223 -0.066 0.000 2.331 34 L HA 0.564 4.903 4.340 -0.001 0.000 0.275 34 L C 0.370 177.225 176.870 -0.025 0.000 1.022 34 L CA -0.436 54.335 54.840 -0.115 0.000 0.812 34 L CB 1.625 43.583 42.059 -0.169 0.000 1.257 34 L HN 0.794 nan 8.230 nan 0.000 0.435 35 N N 1.392 119.960 118.700 -0.220 0.000 2.312 35 N HA 0.423 5.163 4.740 -0.001 0.000 0.296 35 N C -1.740 173.503 175.510 -0.446 0.000 1.193 35 N CA -0.487 52.487 53.050 -0.125 0.000 0.773 35 N CB 1.924 40.388 38.487 -0.039 0.000 1.435 35 N HN 0.403 nan 8.380 nan 0.000 0.484 36 W N 1.434 122.658 121.300 -0.127 0.000 2.538 36 W HA 0.525 5.185 4.660 -0.000 0.000 0.322 36 W C -0.579 175.889 176.519 -0.084 0.000 1.028 36 W CA -0.545 56.750 57.345 -0.082 0.000 1.228 36 W CB 1.065 30.509 29.460 -0.026 0.000 1.356 36 W HN 0.133 nan 8.180 nan 0.000 0.452 37 I N 4.286 124.986 120.570 0.215 0.000 2.509 37 I HA 0.498 4.667 4.170 -0.001 0.000 0.293 37 I C -0.082 176.222 176.117 0.312 0.000 1.020 37 I CA -1.500 59.944 61.300 0.239 0.000 1.088 37 I CB 1.730 39.852 38.000 0.203 0.000 1.267 37 I HN 0.513 nan 8.210 nan 0.000 0.430 38 R N 6.217 126.803 120.500 0.144 0.000 2.494 38 R HA 0.813 5.153 4.340 -0.001 0.000 0.305 38 R C -1.760 174.569 176.300 0.049 0.000 0.959 38 R CA -0.811 55.237 56.100 -0.087 0.000 0.864 38 R CB 1.775 31.695 30.300 -0.634 0.000 1.159 38 R HN 0.540 nan 8.270 nan 0.000 0.446 39 L N 3.012 124.301 121.223 0.109 0.000 2.324 39 L HA 0.577 4.916 4.340 -0.001 0.000 0.274 39 L C -0.221 176.690 176.870 0.067 0.000 1.012 39 L CA -0.999 53.921 54.840 0.133 0.000 0.859 39 L CB 1.613 43.806 42.059 0.224 0.000 1.224 39 L HN 0.833 nan 8.230 nan 0.000 0.429 40 A N 4.739 127.584 122.820 0.041 0.000 2.309 40 A HA 0.751 5.071 4.320 -0.001 0.000 0.298 40 A C -2.348 175.276 177.584 0.067 0.000 1.165 40 A CA -1.493 50.573 52.037 0.048 0.000 0.821 40 A CB 0.256 19.282 19.000 0.044 0.000 1.102 40 A HN 0.428 nan 8.150 nan 0.000 0.500 41 P HA 0.240 nan 4.420 nan 0.000 0.262 41 P C 0.910 178.257 177.300 0.079 0.000 1.182 41 P CA 1.941 65.084 63.100 0.071 0.000 0.761 41 P CB 0.509 32.250 31.700 0.069 0.000 0.795 42 G N 1.473 110.316 108.800 0.071 0.000 2.149 42 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.235 42 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.235 42 G C -0.095 174.846 174.900 0.067 0.000 1.018 42 G CA -0.115 45.029 45.100 0.072 0.000 0.728 42 G HN 0.572 nan 8.290 nan 0.000 0.508 43 K N -1.015 119.424 120.400 0.065 0.000 2.509 43 K HA 0.519 4.839 4.320 -0.001 0.000 0.266 43 K C 0.164 176.804 176.600 0.067 0.000 0.987 43 K CA -1.196 55.129 56.287 0.063 0.000 0.868 43 K CB 1.727 34.265 32.500 0.064 0.000 1.421 43 K HN 0.160 nan 8.250 nan 0.000 0.444 44 R N 1.532 122.074 120.500 0.070 0.000 2.537 44 R HA 0.135 4.475 4.340 -0.001 0.000 0.280 44 R C -2.257 174.106 176.300 0.105 0.000 1.058 44 R CA -1.492 54.657 56.100 0.083 0.000 1.057 44 R CB -0.318 30.032 30.300 0.083 0.000 0.973 44 R HN 0.275 nan 8.270 nan 0.000 0.438 45 P HA -0.134 nan 4.420 nan 0.000 0.263 45 P C -0.895 176.523 177.300 0.197 0.000 1.175 45 P CA 0.529 63.733 63.100 0.172 0.000 0.761 45 P CB 0.461 32.286 31.700 0.208 0.000 0.794 46 E N 2.241 122.563 120.200 0.203 0.000 2.191 46 E HA 0.239 4.588 4.350 -0.001 0.000 0.263 46 E C -1.422 175.351 176.600 0.289 0.000 0.881 46 E CA -0.903 55.629 56.400 0.219 0.000 0.757 46 E CB 0.711 30.495 29.700 0.139 0.000 1.147 46 E HN 0.375 nan 8.360 nan 0.000 0.414 47 W N 7.139 128.536 121.300 0.163 0.000 2.388 47 W HA 0.205 4.864 4.660 -0.000 0.000 0.308 47 W C 0.075 176.696 176.519 0.170 0.000 1.263 47 W CA -0.212 57.243 57.345 0.184 0.000 1.286 47 W CB 0.657 30.246 29.460 0.215 0.000 1.294 47 W HN 0.701 nan 8.180 nan 0.000 0.493 48 M N 5.281 124.652 119.600 -0.381 0.000 2.501 48 M HA 0.303 4.783 4.480 -0.001 0.000 0.261 48 M C 0.970 176.805 176.300 -0.775 0.000 1.129 48 M CA 0.974 56.051 55.300 -0.371 0.000 1.126 48 M CB -0.004 32.541 32.600 -0.092 0.000 1.359 48 M HN 0.588 nan 8.290 nan 0.000 0.471 49 G N 0.095 107.956 108.800 -1.564 0.000 2.353 49 G HA2 0.114 4.074 3.960 -0.001 0.000 0.308 49 G HA3 0.114 4.074 3.960 -0.001 0.000 0.308 49 G C -2.201 172.427 174.900 -0.453 0.000 1.418 49 G CA -1.023 43.228 45.100 -1.415 0.000 0.966 49 G HN 0.391 nan 8.290 nan 0.000 0.638 50 W N 0.159 121.507 121.300 0.080 0.000 2.736 50 W HA 0.867 5.526 4.660 -0.001 0.000 0.355 50 W C -1.200 175.393 176.519 0.122 0.000 1.102 50 W CA -1.139 56.331 57.345 0.209 0.000 1.164 50 W CB 1.472 31.151 29.460 0.364 0.000 1.422 50 W HN 0.880 nan 8.180 nan 0.000 0.572 51 L N 1.088 122.674 121.223 0.605 0.000 2.307 51 L HA 0.705 5.045 4.340 -0.001 0.000 0.252 51 L C -2.463 174.611 176.870 0.339 0.000 1.191 51 L CA -1.721 53.388 54.840 0.448 0.000 1.206 51 L CB 1.486 43.736 42.059 0.318 0.000 1.687 51 L HN 0.163 nan 8.230 nan 0.000 0.520 52 P HA 0.248 nan 4.420 nan 0.000 0.330 52 P C -1.011 176.353 177.300 0.106 0.000 1.107 52 P CA -0.089 63.027 63.100 0.027 0.000 1.224 52 P CB 0.683 32.215 31.700 -0.280 0.000 1.303 53 R N 0.810 121.346 120.500 0.060 0.000 2.248 53 R HA 0.446 4.785 4.340 -0.001 0.000 0.337 53 R C 0.878 177.226 176.300 0.081 0.000 1.085 53 R CA 0.999 57.143 56.100 0.073 0.000 0.934 53 R CB -0.961 29.365 30.300 0.045 0.000 1.034 53 R HN 0.252 nan 8.270 nan 0.000 0.465 54 G N 2.541 111.396 108.800 0.092 0.000 2.284 54 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.247 54 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.247 54 G C 0.766 175.727 174.900 0.102 0.000 1.012 54 G CA -0.023 45.129 45.100 0.087 0.000 0.618 54 G HN 1.537 nan 8.290 nan 0.000 0.521 55 G N -0.251 108.624 108.800 0.124 0.000 2.159 55 G HA2 0.200 4.160 3.960 -0.001 0.000 0.256 55 G HA3 0.200 4.160 3.960 -0.001 0.000 0.256 55 G C 1.004 175.985 174.900 0.135 0.000 0.977 55 G CA 1.099 46.284 45.100 0.142 0.000 0.652 55 G HN 2.408 nan 8.290 nan 0.000 0.531 56 A N -0.941 121.965 122.820 0.144 0.000 2.587 56 A HA 0.517 4.837 4.320 -0.001 0.000 0.235 56 A C 0.635 178.327 177.584 0.181 0.000 1.044 56 A CA 1.272 53.406 52.037 0.162 0.000 0.754 56 A CB 0.803 19.939 19.000 0.227 0.000 0.968 56 A HN 1.661 nan 8.150 nan 0.000 0.509 57 V N 2.430 122.312 119.914 -0.053 0.000 3.130 57 V HA 0.730 4.849 4.120 -0.001 0.000 0.310 57 V C -1.153 174.423 176.094 -0.863 0.000 1.158 57 V CA -0.765 61.304 62.300 -0.385 0.000 1.029 57 V CB 2.511 34.063 31.823 -0.452 0.000 1.057 57 V HN 1.065 nan 8.190 nan 0.000 0.436 58 N N 2.572 120.518 118.700 -1.256 0.000 2.629 58 N HA 0.336 5.075 4.740 -0.001 0.000 0.277 58 N C -1.977 173.055 175.510 -0.795 0.000 1.188 58 N CA -0.297 52.065 53.050 -1.147 0.000 0.835 58 N CB 0.832 38.303 38.487 -1.693 0.000 1.420 58 N HN 0.464 nan 8.380 nan 0.000 0.542 59 Y N 0.945 121.059 120.300 -0.310 0.000 2.310 59 Y HA 0.620 5.170 4.550 -0.000 0.000 0.326 59 Y C 1.065 176.872 175.900 -0.156 0.000 1.151 59 Y CA -1.125 56.806 58.100 -0.281 0.000 1.195 59 Y CB 0.874 39.224 38.460 -0.183 0.000 1.210 59 Y HN 0.460 nan 8.280 nan 0.000 0.483 60 A N 3.737 126.538 122.820 -0.032 0.000 2.477 60 A HA 0.193 4.512 4.320 -0.001 0.000 0.246 60 A C 1.467 179.120 177.584 0.115 0.000 1.078 60 A CA -0.427 51.696 52.037 0.143 0.000 0.770 60 A CB 0.193 19.276 19.000 0.138 0.000 1.011 60 A HN 1.014 nan 8.150 nan 0.000 0.494 61 R N 1.703 122.284 120.500 0.135 0.000 2.136 61 R HA -0.182 4.157 4.340 -0.001 0.000 0.242 61 R C -0.819 175.517 176.300 0.060 0.000 1.131 61 R CA 2.389 58.542 56.100 0.089 0.000 0.937 61 R CB -1.490 28.861 30.300 0.085 0.000 0.863 61 R HN 0.606 nan 8.270 nan 0.000 0.435 62 P HA -0.118 nan 4.420 nan 0.000 0.223 62 P C 0.719 178.028 177.300 0.015 0.000 1.144 62 P CA 1.304 64.428 63.100 0.040 0.000 0.783 62 P CB 0.077 31.809 31.700 0.054 0.000 0.771 63 L N -2.281 118.944 121.223 0.003 0.000 2.766 63 L HA 0.157 4.497 4.340 -0.001 0.000 0.242 63 L C 0.754 177.572 176.870 -0.087 0.000 1.136 63 L CA -0.157 54.655 54.840 -0.047 0.000 0.933 63 L CB -0.160 41.858 42.059 -0.068 0.000 1.241 63 L HN -0.128 nan 8.230 nan 0.000 0.522 64 Q N 0.811 120.592 119.800 -0.031 0.000 2.247 64 Q HA 0.187 4.526 4.340 -0.001 0.000 0.288 64 Q C 1.119 177.084 176.000 -0.058 0.000 1.079 64 Q CA 1.040 56.829 55.803 -0.023 0.000 0.932 64 Q CB 0.535 29.302 28.738 0.048 0.000 1.133 64 Q HN 0.426 nan 8.270 nan 0.000 0.377 65 G N 3.016 111.750 108.800 -0.110 0.000 2.284 65 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.216 65 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.216 65 G C 0.899 175.721 174.900 -0.130 0.000 1.009 65 G CA 0.016 45.060 45.100 -0.094 0.000 0.625 65 G HN 0.596 nan 8.290 nan 0.000 0.501 66 R N -0.440 119.965 120.500 -0.158 0.000 2.282 66 R HA 0.501 4.840 4.340 -0.001 0.000 0.195 66 R C 0.681 176.846 176.300 -0.226 0.000 0.909 66 R CA 0.677 56.685 56.100 -0.155 0.000 1.039 66 R CB 1.157 31.392 30.300 -0.109 0.000 1.015 66 R HN 0.348 nan 8.270 nan 0.000 0.513 67 V N 0.782 120.485 119.914 -0.352 0.000 2.630 67 V HA 0.448 4.568 4.120 -0.001 0.000 0.305 67 V C -0.913 174.786 176.094 -0.659 0.000 1.046 67 V CA -0.069 61.948 62.300 -0.472 0.000 0.934 67 V CB 2.070 33.589 31.823 -0.506 0.000 1.003 67 V HN 0.023 nan 8.190 nan 0.000 0.451 68 T N 7.715 121.998 114.554 -0.452 0.000 2.991 68 T HA 0.524 4.874 4.350 -0.001 0.000 0.303 68 T C -0.778 173.873 174.700 -0.083 0.000 1.015 68 T CA -0.325 61.611 62.100 -0.274 0.000 1.007 68 T CB 1.161 69.938 68.868 -0.153 0.000 1.034 68 T HN 0.643 nan 8.240 nan 0.000 0.446 69 M N 3.486 123.184 119.600 0.163 0.000 2.134 69 M HA 0.493 4.972 4.480 -0.001 0.000 0.310 69 M C 0.110 176.564 176.300 0.256 0.000 0.966 69 M CA -0.711 54.725 55.300 0.227 0.000 0.922 69 M CB 1.948 34.760 32.600 0.352 0.000 1.537 69 M HN 0.759 nan 8.290 nan 0.000 0.424 70 T N -0.267 114.456 114.554 0.281 0.000 2.858 70 T HA 0.961 5.311 4.350 -0.001 0.000 0.285 70 T C -0.766 174.204 174.700 0.450 0.000 1.052 70 T CA -0.965 61.314 62.100 0.298 0.000 1.009 70 T CB 2.402 71.388 68.868 0.197 0.000 1.241 70 T HN 0.763 nan 8.240 nan 0.000 0.542 71 R N 0.344 121.105 120.500 0.434 0.000 2.690 71 R HA 0.444 4.784 4.340 -0.001 0.000 0.269 71 R C -2.527 174.007 176.300 0.390 0.000 1.037 71 R CA -0.516 55.875 56.100 0.485 0.000 0.877 71 R CB 0.912 31.492 30.300 0.466 0.000 1.255 71 R HN 0.780 nan 8.270 nan 0.000 0.467 72 D N 2.465 123.067 120.400 0.337 0.000 2.461 72 D HA 0.230 4.870 4.640 -0.001 0.000 0.240 72 D C 0.897 177.223 176.300 0.044 0.000 1.094 72 D CA -0.429 53.696 54.000 0.207 0.000 0.868 72 D CB 1.778 42.727 40.800 0.247 0.000 1.062 72 D HN 0.283 nan 8.370 nan 0.000 0.530 73 V N 4.293 124.278 119.914 0.118 0.000 2.287 73 V HA -0.275 3.844 4.120 -0.001 0.000 0.248 73 V C 2.020 178.107 176.094 -0.011 0.000 1.053 73 V CA 1.520 63.879 62.300 0.100 0.000 1.027 73 V CB -0.827 31.114 31.823 0.198 0.000 0.646 73 V HN 0.640 nan 8.190 nan 0.000 0.447 74 Y N 0.403 120.668 120.300 -0.057 0.000 2.242 74 Y HA -0.198 4.352 4.550 -0.001 0.000 0.291 74 Y C 2.758 178.583 175.900 -0.126 0.000 1.137 74 Y CA 1.747 59.805 58.100 -0.069 0.000 1.181 74 Y CB -0.003 38.439 38.460 -0.030 0.000 0.989 74 Y HN 0.250 nan 8.280 nan 0.000 0.527 75 S N -0.433 115.217 115.700 -0.084 0.000 2.561 75 S HA -0.051 4.419 4.470 -0.001 0.000 0.225 75 S C 0.163 174.542 174.600 -0.367 0.000 0.977 75 S CA 0.881 58.979 58.200 -0.170 0.000 0.926 75 S CB -0.553 62.639 63.200 -0.013 0.000 0.769 75 S HN 0.635 nan 8.310 nan 0.000 0.533 76 D N 1.077 121.108 120.400 -0.615 0.000 2.811 76 D HA -0.107 4.532 4.640 -0.001 0.000 0.231 76 D C -0.535 175.139 176.300 -1.042 0.000 1.157 76 D CA 1.270 54.587 54.000 -1.139 0.000 0.716 76 D CB -1.771 38.634 40.800 -0.658 0.000 1.077 76 D HN 0.360 nan 8.370 nan 0.000 0.428 77 T N -0.308 113.804 114.554 -0.736 0.000 2.824 77 T HA 0.747 5.097 4.350 -0.001 0.000 0.282 77 T C 0.101 174.571 174.700 -0.384 0.000 0.993 77 T CA -0.166 61.653 62.100 -0.468 0.000 0.967 77 T CB 2.062 70.697 68.868 -0.389 0.000 0.960 77 T HN 0.230 nan 8.240 nan 0.000 0.441 78 A N 2.728 125.395 122.820 -0.255 0.000 2.311 78 A HA 0.957 5.277 4.320 -0.001 0.000 0.334 78 A C -1.241 176.166 177.584 -0.296 0.000 1.139 78 A CA -0.649 51.384 52.037 -0.007 0.000 0.830 78 A CB 0.717 19.910 19.000 0.322 0.000 1.234 78 A HN 0.718 nan 8.150 nan 0.000 0.483 79 F N -0.384 119.771 119.950 0.342 0.000 2.588 79 F HA 0.663 5.190 4.527 -0.001 0.000 0.314 79 F C -0.515 175.257 175.800 -0.048 0.000 1.069 79 F CA -0.770 57.325 58.000 0.158 0.000 0.931 79 F CB 2.325 41.363 39.000 0.064 0.000 1.260 79 F HN 0.430 nan 8.300 nan 0.000 0.465 80 L N 2.213 123.326 121.223 -0.184 0.000 2.439 80 L HA 0.525 4.865 4.340 -0.001 0.000 0.270 80 L C -1.027 175.619 176.870 -0.373 0.000 0.972 80 L CA -0.237 54.256 54.840 -0.578 0.000 0.836 80 L CB 1.674 42.838 42.059 -1.492 0.000 1.255 80 L HN 0.734 nan 8.230 nan 0.000 0.404 81 E N 4.983 125.011 120.200 -0.287 0.000 2.244 81 E HA 0.830 5.180 4.350 -0.001 0.000 0.266 81 E C -1.811 174.634 176.600 -0.258 0.000 0.914 81 E CA -0.662 55.596 56.400 -0.237 0.000 0.794 81 E CB 1.628 31.230 29.700 -0.163 0.000 1.210 81 E HN 0.734 nan 8.360 nan 0.000 0.414 82 L N 1.395 122.599 121.223 -0.031 0.000 2.710 82 L HA 0.419 4.758 4.340 -0.001 0.000 0.260 82 L C -0.737 176.137 176.870 0.006 0.000 0.993 82 L CA -0.775 54.056 54.840 -0.015 0.000 0.877 82 L CB 2.418 44.465 42.059 -0.019 0.000 1.461 82 L HN 0.818 nan 8.230 nan 0.000 0.413 83 T N -2.744 111.825 114.554 0.025 0.000 2.865 83 T HA 0.313 4.662 4.350 -0.001 0.000 0.294 83 T C 0.399 175.140 174.700 0.068 0.000 1.119 83 T CA -0.365 61.758 62.100 0.038 0.000 1.007 83 T CB 1.978 70.862 68.868 0.026 0.000 1.225 83 T HN 0.308 nan 8.240 nan 0.000 0.515 84 V N 0.603 120.573 119.914 0.093 0.000 2.720 84 V HA -0.063 4.057 4.120 -0.001 0.000 0.256 84 V C 1.457 177.636 176.094 0.141 0.000 1.082 84 V CA 2.086 64.474 62.300 0.147 0.000 1.101 84 V CB -0.939 31.038 31.823 0.255 0.000 0.693 84 V HN 0.863 nan 8.190 nan 0.000 0.479 85 D N -0.179 120.280 120.400 0.099 0.000 2.317 85 D HA -0.058 4.582 4.640 -0.001 0.000 0.211 85 D C 1.429 177.783 176.300 0.091 0.000 0.966 85 D CA 0.813 54.865 54.000 0.086 0.000 0.876 85 D CB -0.173 40.656 40.800 0.048 0.000 0.927 85 D HN 0.505 nan 8.370 nan 0.000 0.519 86 D N 0.464 120.924 120.400 0.100 0.000 2.363 86 D HA -0.024 4.615 4.640 -0.001 0.000 0.226 86 D C 0.061 176.475 176.300 0.189 0.000 1.020 86 D CA 0.372 54.456 54.000 0.140 0.000 0.892 86 D CB -0.030 40.843 40.800 0.122 0.000 0.900 86 D HN 0.013 nan 8.370 nan 0.000 0.531 87 T N 1.411 116.051 114.554 0.144 0.000 2.769 87 T HA 0.455 4.804 4.350 -0.001 0.000 0.293 87 T C 0.281 175.049 174.700 0.114 0.000 0.931 87 T CA -0.062 62.124 62.100 0.143 0.000 1.139 87 T CB 0.931 69.870 68.868 0.119 0.000 0.881 87 T HN 0.136 nan 8.240 nan 0.000 0.532 88 A N 3.209 126.107 122.820 0.130 0.000 2.467 88 A HA 0.664 4.983 4.320 -0.001 0.000 0.301 88 A C -1.353 176.242 177.584 0.017 0.000 1.126 88 A CA -0.759 51.276 52.037 -0.002 0.000 0.632 88 A CB 0.858 19.740 19.000 -0.197 0.000 1.331 88 A HN 0.520 nan 8.150 nan 0.000 0.482 89 V N 1.249 121.127 119.914 -0.059 0.000 2.350 89 V HA 0.423 4.542 4.120 -0.001 0.000 0.276 89 V C -1.272 174.693 176.094 -0.215 0.000 1.028 89 V CA -0.161 62.091 62.300 -0.079 0.000 0.860 89 V CB 0.380 32.157 31.823 -0.077 0.000 0.990 89 V HN 0.615 nan 8.190 nan 0.000 0.453 90 Y N 4.983 125.189 120.300 -0.157 0.000 2.327 90 Y HA 0.607 5.156 4.550 -0.001 0.000 0.336 90 Y C -0.095 175.749 175.900 -0.093 0.000 1.035 90 Y CA -0.436 57.664 58.100 0.001 0.000 1.165 90 Y CB 0.881 39.383 38.460 0.070 0.000 1.181 90 Y HN 0.488 nan 8.280 nan 0.000 0.494 91 F N 1.799 121.995 119.950 0.411 0.000 2.556 91 F HA 0.635 5.162 4.527 -0.000 0.000 0.327 91 F C -0.210 175.609 175.800 0.031 0.000 1.059 91 F CA -1.240 56.933 58.000 0.288 0.000 0.953 91 F CB 1.380 40.622 39.000 0.403 0.000 1.227 91 F HN 0.505 nan 8.300 nan 0.000 0.478 92 c N 0.220 118.757 118.600 -0.105 0.000 2.417 92 c HA 0.960 5.529 4.570 -0.001 0.000 0.324 92 c C -0.287 173.476 174.090 -0.546 0.000 1.240 92 c CA -0.607 55.291 56.329 -0.717 0.000 1.632 92 c CB 0.414 42.255 42.510 -1.116 0.000 2.241 92 c HN 0.953 nan 8.230 nan 0.000 0.499 93 T N 0.537 114.643 114.554 -0.746 0.000 2.906 93 T HA 0.738 5.088 4.350 -0.001 0.000 0.295 93 T C -0.969 173.402 174.700 -0.548 0.000 1.061 93 T CA -0.598 60.981 62.100 -0.868 0.000 1.000 93 T CB 1.800 69.633 68.868 -1.725 0.000 1.103 93 T HN 1.084 nan 8.240 nan 0.000 0.486 94 R N 0.316 120.630 120.500 -0.310 0.000 2.673 94 R HA 0.620 4.960 4.340 -0.001 0.000 0.281 94 R C 0.445 176.784 176.300 0.065 0.000 0.991 94 R CA -0.625 55.401 56.100 -0.125 0.000 0.896 94 R CB 1.834 32.015 30.300 -0.199 0.000 1.201 94 R HN 1.056 nan 8.270 nan 0.000 0.457 95 G N 1.691 110.543 108.800 0.085 0.000 2.664 95 G HA2 -0.074 3.886 3.960 -0.001 0.000 0.242 95 G HA3 -0.074 3.886 3.960 -0.001 0.000 0.242 95 G C 0.586 175.528 174.900 0.070 0.000 1.225 95 G CA -0.233 44.914 45.100 0.079 0.000 0.849 95 G HN 0.769 nan 8.290 nan 0.000 0.581 96 K N 0.109 120.525 120.400 0.027 0.000 2.063 96 K HA -0.130 4.190 4.320 -0.001 0.000 0.208 96 K C 0.631 177.248 176.600 0.028 0.000 1.048 96 K CA 1.588 57.891 56.287 0.028 0.000 0.928 96 K CB -0.094 32.390 32.500 -0.026 0.000 0.713 96 K HN 0.711 nan 8.250 nan 0.000 0.442 97 N N -1.843 116.842 118.700 -0.026 0.000 2.357 97 N HA 0.070 4.810 4.740 -0.001 0.000 0.284 97 N C 0.089 175.552 175.510 -0.079 0.000 1.236 97 N CA -0.738 52.281 53.050 -0.052 0.000 0.774 97 N CB 0.988 39.450 38.487 -0.041 0.000 1.534 97 N HN -0.074 nan 8.380 nan 0.000 0.478 98 c N -0.419 118.127 118.600 -0.090 0.000 2.430 98 c HA -0.013 4.556 4.570 -0.001 0.000 0.288 98 c C 1.307 175.340 174.090 -0.095 0.000 1.448 98 c CA 0.439 56.709 56.329 -0.099 0.000 1.784 98 c CB -1.100 41.361 42.510 -0.081 0.000 1.776 98 c HN 0.658 nan 8.230 nan 0.000 0.547 99 D N 0.057 120.408 120.400 -0.081 0.000 2.277 99 D HA 0.014 4.653 4.640 -0.001 0.000 0.208 99 D C 0.084 176.327 176.300 -0.095 0.000 0.962 99 D CA 0.882 54.834 54.000 -0.079 0.000 0.865 99 D CB -0.069 40.694 40.800 -0.062 0.000 0.939 99 D HN 0.368 nan 8.370 nan 0.000 0.510 100 F N 0.938 120.871 119.950 -0.028 0.000 2.307 100 F HA 0.270 4.797 4.527 -0.001 0.000 0.369 100 F C 1.481 177.312 175.800 0.050 0.000 1.076 100 F CA -1.392 56.556 58.000 -0.086 0.000 1.149 100 F CB 0.800 39.660 39.000 -0.235 0.000 1.410 100 F HN -0.197 nan 8.300 nan 0.000 0.481 101 E N 1.245 121.508 120.200 0.105 0.000 2.140 101 E HA -0.027 4.323 4.350 -0.001 0.000 0.191 101 E C 0.049 176.592 176.600 -0.094 0.000 0.973 101 E CA 0.475 56.838 56.400 -0.061 0.000 0.829 101 E CB 0.290 29.796 29.700 -0.325 0.000 0.781 101 E HN 0.428 nan 8.360 nan 0.000 0.466 102 H N -0.561 118.573 119.070 0.106 0.000 2.556 102 H HA 0.133 4.689 4.556 -0.001 0.000 0.310 102 H C -1.195 174.137 175.328 0.006 0.000 1.057 102 H CA -0.357 55.740 56.048 0.083 0.000 1.264 102 H CB 0.083 29.831 29.762 -0.023 0.000 1.404 102 H HN 0.093 nan 8.280 nan 0.000 0.462 103 W N 1.199 122.533 121.300 0.057 0.000 2.689 103 W HA 0.454 5.113 4.660 -0.001 0.000 0.340 103 W C 0.715 177.293 176.519 0.099 0.000 1.060 103 W CA -0.708 56.651 57.345 0.023 0.000 1.218 103 W CB 1.373 30.790 29.460 -0.072 0.000 1.410 103 W HN 0.649 nan 8.180 nan 0.000 0.528 104 G N 1.131 110.145 108.800 0.356 0.000 2.634 104 G HA2 0.186 4.145 3.960 -0.001 0.000 0.255 104 G HA3 0.186 4.145 3.960 -0.001 0.000 0.255 104 G C 0.561 175.734 174.900 0.455 0.000 1.205 104 G CA -0.628 44.657 45.100 0.309 0.000 0.884 104 G HN 0.628 nan 8.290 nan 0.000 0.549 105 R N 0.065 120.745 120.500 0.299 0.000 2.280 105 R HA 0.188 4.528 4.340 -0.001 0.000 0.207 105 R C 1.317 177.772 176.300 0.257 0.000 1.043 105 R CA 0.744 57.018 56.100 0.290 0.000 1.006 105 R CB -0.263 30.135 30.300 0.163 0.000 0.885 105 R HN 0.977 nan 8.270 nan 0.000 0.467 106 G N 0.818 109.667 108.800 0.082 0.000 2.721 106 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.686 106 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.686 106 G C -0.348 174.440 174.900 -0.187 0.000 1.236 106 G CA -0.360 44.471 45.100 -0.449 0.000 0.786 106 G HN 0.175 nan 8.290 nan 0.000 0.616 107 T N 0.625 115.096 114.554 -0.138 0.000 2.864 107 T HA 0.693 5.043 4.350 -0.001 0.000 0.310 107 T C -2.427 172.283 174.700 0.017 0.000 1.040 107 T CA -1.723 60.366 62.100 -0.019 0.000 0.977 107 T CB 2.366 71.254 68.868 0.034 0.000 0.976 107 T HN 0.450 nan 8.240 nan 0.000 0.459 108 P HA 0.290 nan 4.420 nan 0.000 0.267 108 P C -0.793 176.552 177.300 0.075 0.000 1.205 108 P CA -0.380 62.749 63.100 0.048 0.000 0.765 108 P CB 0.686 32.403 31.700 0.027 0.000 0.828 109 V N 5.922 125.919 119.914 0.140 0.000 2.380 109 V HA 0.323 4.443 4.120 -0.001 0.000 0.286 109 V C 0.134 176.292 176.094 0.107 0.000 1.015 109 V CA -0.346 62.014 62.300 0.099 0.000 0.834 109 V CB 1.057 32.922 31.823 0.069 0.000 1.009 109 V HN 0.411 nan 8.190 nan 0.000 0.428 110 I N 4.902 125.507 120.570 0.059 0.000 2.315 110 I HA 0.388 4.557 4.170 -0.001 0.000 0.291 110 I C -0.236 175.908 176.117 0.046 0.000 1.006 110 I CA -0.659 60.674 61.300 0.056 0.000 1.265 110 I CB 1.871 39.892 38.000 0.035 0.000 1.387 110 I HN 0.269 nan 8.210 nan 0.000 0.475 111 V N 5.502 125.453 119.914 0.062 0.000 2.239 111 V HA 0.129 4.249 4.120 -0.001 0.000 0.267 111 V C 0.403 176.536 176.094 0.065 0.000 1.056 111 V CA -0.589 61.745 62.300 0.056 0.000 0.830 111 V CB 0.516 32.378 31.823 0.065 0.000 1.090 111 V HN 0.856 nan 8.190 nan 0.000 0.459 112 S N 2.465 118.192 115.700 0.044 0.000 2.505 112 S HA 0.409 4.878 4.470 -0.001 0.000 0.276 112 S C 0.159 174.795 174.600 0.060 0.000 1.274 112 S CA -0.295 57.930 58.200 0.041 0.000 1.053 112 S CB 1.386 64.594 63.200 0.013 0.000 0.919 112 S HN 0.594 nan 8.310 nan 0.000 0.490 113 S N 3.238 118.996 115.700 0.097 0.000 2.442 113 S HA 0.483 4.952 4.470 -0.001 0.000 0.297 113 S C -1.652 173.011 174.600 0.105 0.000 1.131 113 S CA -1.695 56.577 58.200 0.120 0.000 1.092 113 S CB 0.609 63.930 63.200 0.202 0.000 0.998 113 S HN 0.615 nan 8.310 nan 0.000 0.478 114 P HA -0.011 nan 4.420 nan 0.000 0.220 114 P C 0.226 177.579 177.300 0.089 0.000 1.148 114 P CA 0.455 63.593 63.100 0.062 0.000 0.803 114 P CB 0.065 31.791 31.700 0.044 0.000 0.782 115 S N 0.061 115.830 115.700 0.115 0.000 2.516 115 S HA 0.279 4.748 4.470 -0.001 0.000 0.282 115 S C 0.375 175.104 174.600 0.214 0.000 1.286 115 S CA -0.048 58.231 58.200 0.133 0.000 1.066 115 S CB -0.485 62.781 63.200 0.110 0.000 0.884 115 S HN 0.251 nan 8.310 nan 0.000 0.491 116 T N 2.134 116.807 114.554 0.198 0.000 2.742 116 T HA 0.695 5.045 4.350 -0.001 0.000 0.282 116 T C -1.004 173.836 174.700 0.233 0.000 1.025 116 T CA -0.967 61.299 62.100 0.277 0.000 1.020 116 T CB 1.594 70.615 68.868 0.256 0.000 1.317 116 T HN 0.636 nan 8.240 nan 0.000 0.538 117 K N -0.806 119.747 120.400 0.256 0.000 2.546 117 K HA 0.569 4.889 4.320 -0.001 0.000 0.264 117 K C -0.461 176.176 176.600 0.061 0.000 0.937 117 K CA -0.759 55.615 56.287 0.145 0.000 0.833 117 K CB 1.939 34.515 32.500 0.128 0.000 1.378 117 K HN 1.042 nan 8.250 nan 0.000 0.432 118 G N 3.237 112.056 108.800 0.032 0.000 2.390 118 G HA2 0.381 4.341 3.960 -0.001 0.000 0.270 118 G HA3 0.381 4.341 3.960 -0.001 0.000 0.270 118 G C -2.561 172.300 174.900 -0.065 0.000 1.211 118 G CA -1.101 43.981 45.100 -0.029 0.000 0.842 118 G HN 0.302 nan 8.290 nan 0.000 0.519 119 P HA 0.204 nan 4.420 nan 0.000 0.271 119 P C -0.300 176.910 177.300 -0.150 0.000 1.216 119 P CA -0.109 62.917 63.100 -0.124 0.000 0.776 119 P CB 1.146 32.662 31.700 -0.306 0.000 0.881 120 S N 1.544 117.142 115.700 -0.172 0.000 2.422 120 S HA 0.320 4.789 4.470 -0.001 0.000 0.308 120 S C -0.110 174.075 174.600 -0.691 0.000 1.097 120 S CA -0.616 57.338 58.200 -0.411 0.000 1.099 120 S CB 0.368 63.352 63.200 -0.360 0.000 0.976 120 S HN 0.119 nan 8.310 nan 0.000 0.471 121 V N 5.196 124.725 119.914 -0.640 0.000 2.383 121 V HA 0.472 4.592 4.120 -0.001 0.000 0.275 121 V C -0.841 174.915 176.094 -0.562 0.000 1.036 121 V CA -0.408 61.599 62.300 -0.488 0.000 0.889 121 V CB -0.000 31.668 31.823 -0.258 0.000 0.985 121 V HN 0.684 nan 8.190 nan 0.000 0.459 122 F N 5.689 125.655 119.950 0.026 0.000 2.495 122 F HA 0.625 5.151 4.527 -0.000 0.000 0.327 122 F C -2.275 173.556 175.800 0.052 0.000 1.103 122 F CA -3.151 54.870 58.000 0.036 0.000 0.949 122 F CB 1.543 40.566 39.000 0.038 0.000 1.142 122 F HN 0.295 nan 8.300 nan 0.000 0.457 123 P HA 0.220 nan 4.420 nan 0.000 0.271 123 P C -0.800 176.603 177.300 0.171 0.000 1.218 123 P CA -0.220 62.990 63.100 0.183 0.000 0.780 123 P CB 0.701 32.493 31.700 0.154 0.000 0.901 124 L N 2.001 123.324 121.223 0.165 0.000 2.506 124 L HA 0.423 4.762 4.340 -0.001 0.000 0.247 124 L C 0.451 177.382 176.870 0.103 0.000 1.141 124 L CA -0.555 54.362 54.840 0.129 0.000 0.973 124 L CB -0.265 41.876 42.059 0.137 0.000 1.319 124 L HN 0.341 nan 8.230 nan 0.000 0.455 125 A N 3.203 126.076 122.820 0.088 0.000 2.531 125 A HA 0.509 4.828 4.320 -0.001 0.000 0.236 125 A C -1.981 175.633 177.584 0.049 0.000 1.062 125 A CA -0.527 51.554 52.037 0.073 0.000 0.760 125 A CB -0.520 18.519 19.000 0.065 0.000 0.995 125 A HN 0.414 nan 8.150 nan 0.000 0.501 126 P HA 0.263 nan 4.420 nan 0.000 0.274 126 P C 0.232 177.544 177.300 0.020 0.000 1.260 126 P CA -0.220 62.892 63.100 0.019 0.000 0.793 126 P CB 0.618 32.327 31.700 0.014 0.000 1.048 127 S N -0.898 114.809 115.700 0.012 0.000 2.638 127 S HA 0.432 4.901 4.470 -0.001 0.000 0.256 127 S C 0.255 174.862 174.600 0.012 0.000 1.089 127 S CA -0.433 57.774 58.200 0.012 0.000 1.020 127 S CB 0.348 63.552 63.200 0.007 0.000 1.252 127 S HN 0.351 nan 8.310 nan 0.000 0.542 128 S N 0.532 116.237 115.700 0.009 0.000 3.025 128 S HA 0.270 4.739 4.470 -0.001 0.000 0.251 128 S C -0.654 173.949 174.600 0.006 0.000 0.954 128 S CA -0.373 57.833 58.200 0.009 0.000 1.092 128 S CB 0.085 63.292 63.200 0.011 0.000 1.079 128 S HN 0.353 nan 8.310 nan 0.000 0.543 129 K N 2.881 123.284 120.400 0.004 0.000 2.805 129 K HA 0.406 4.726 4.320 -0.001 0.000 0.227 129 K C -0.196 176.404 176.600 0.000 0.000 1.207 129 K CA -0.173 56.115 56.287 0.002 0.000 1.153 129 K CB 0.351 32.851 32.500 0.000 0.000 1.688 129 K HN 0.437 nan 8.250 nan 0.000 0.467 130 S N -1.579 114.122 115.700 0.002 0.000 2.661 130 S HA 0.503 4.973 4.470 -0.001 0.000 0.268 130 S C -0.504 174.098 174.600 0.003 0.000 1.162 130 S CA -0.727 57.473 58.200 0.001 0.000 0.817 130 S CB 2.320 65.519 63.200 -0.001 0.000 1.141 130 S HN 0.144 nan 8.310 nan 0.000 0.477 131 T N -0.932 113.624 114.554 0.003 0.000 2.606 131 T HA 0.497 4.847 4.350 -0.001 0.000 0.280 131 T C 0.070 174.773 174.700 0.004 0.000 1.074 131 T CA 0.320 62.422 62.100 0.004 0.000 1.140 131 T CB 0.566 69.436 68.868 0.003 0.000 1.631 131 T HN 0.647 nan 8.240 nan 0.000 0.464 132 S N -0.028 115.674 115.700 0.004 0.000 2.607 132 S HA 0.242 4.711 4.470 -0.001 0.000 0.224 132 S C 1.183 175.784 174.600 0.003 0.000 0.969 132 S CA 0.594 58.797 58.200 0.004 0.000 0.927 132 S CB -0.039 63.164 63.200 0.004 0.000 0.772 132 S HN 0.791 nan 8.310 nan 0.000 0.533 133 G N 0.557 109.359 108.800 0.002 0.000 4.100 133 G HA2 0.586 4.546 3.960 -0.001 0.000 0.294 133 G HA3 0.586 4.546 3.960 -0.001 0.000 0.294 133 G C 0.091 174.991 174.900 -0.001 0.000 1.040 133 G CA -0.006 45.094 45.100 0.001 0.000 0.829 133 G HN 0.516 nan 8.290 nan 0.000 0.505 134 G N -0.478 108.322 108.800 -0.001 0.000 2.559 134 G HA2 0.660 4.619 3.960 -0.001 0.000 0.291 134 G HA3 0.660 4.619 3.960 -0.001 0.000 0.291 134 G C -0.885 174.012 174.900 -0.005 0.000 1.424 134 G CA 0.143 45.241 45.100 -0.003 0.000 0.786 134 G HN 0.718 nan 8.290 nan 0.000 0.485 135 T N -2.517 112.031 114.554 -0.010 0.000 2.906 135 T HA 0.878 5.227 4.350 -0.001 0.000 0.295 135 T C -0.131 174.555 174.700 -0.024 0.000 1.075 135 T CA -0.021 62.068 62.100 -0.017 0.000 1.005 135 T CB 1.899 70.752 68.868 -0.025 0.000 1.136 135 T HN 1.897 nan 8.240 nan 0.000 0.498 136 A N 0.660 123.460 122.820 -0.033 0.000 2.354 136 A HA 0.990 5.309 4.320 -0.001 0.000 0.321 136 A C -0.143 177.396 177.584 -0.075 0.000 1.125 136 A CA -0.782 51.231 52.037 -0.040 0.000 0.799 136 A CB 1.126 20.111 19.000 -0.025 0.000 1.293 136 A HN 1.588 nan 8.150 nan 0.000 0.452 137 A N 0.179 122.958 122.820 -0.069 0.000 2.380 137 A HA 0.848 5.168 4.320 -0.001 0.000 0.315 137 A C -0.795 176.734 177.584 -0.092 0.000 1.101 137 A CA -0.422 51.555 52.037 -0.099 0.000 0.771 137 A CB 0.829 19.795 19.000 -0.057 0.000 1.287 137 A HN 2.014 nan 8.150 nan 0.000 0.436 138 L N -1.425 119.709 121.223 -0.148 0.000 2.600 138 L HA 1.085 5.425 4.340 -0.001 0.000 0.257 138 L C -0.001 176.836 176.870 -0.054 0.000 1.048 138 L CA 0.026 54.816 54.840 -0.083 0.000 0.869 138 L CB 1.174 43.172 42.059 -0.102 0.000 1.482 138 L HN 1.564 nan 8.230 nan 0.000 0.408 139 G N -1.529 107.364 108.800 0.156 0.000 2.427 139 G HA2 0.544 4.504 3.960 -0.001 0.000 0.306 139 G HA3 0.544 4.504 3.960 -0.001 0.000 0.306 139 G C -1.880 173.288 174.900 0.447 0.000 1.280 139 G CA -0.176 45.188 45.100 0.440 0.000 0.837 139 G HN 0.864 nan 8.290 nan 0.000 0.482 140 c N -0.734 118.102 118.600 0.394 0.000 2.529 140 c HA 0.787 5.357 4.570 -0.001 0.000 0.329 140 c C -0.446 173.743 174.090 0.165 0.000 1.194 140 c CA -0.505 55.934 56.329 0.184 0.000 1.779 140 c CB 1.124 43.626 42.510 -0.014 0.000 2.322 140 c HN 0.744 nan 8.230 nan 0.000 0.500 141 L N 3.093 124.403 121.223 0.144 0.000 2.356 141 L HA 0.517 4.856 4.340 -0.001 0.000 0.264 141 L C -0.538 176.391 176.870 0.099 0.000 1.029 141 L CA 0.112 55.049 54.840 0.163 0.000 0.897 141 L CB 0.687 42.886 42.059 0.232 0.000 1.256 141 L HN 0.533 nan 8.230 nan 0.000 0.444 142 V N 5.087 125.039 119.914 0.063 0.000 2.381 142 V HA 0.253 4.372 4.120 -0.001 0.000 0.257 142 V C 0.459 176.649 176.094 0.159 0.000 1.057 142 V CA -0.182 62.120 62.300 0.004 0.000 1.013 142 V CB 0.074 31.845 31.823 -0.088 0.000 1.069 142 V HN 0.689 nan 8.190 nan 0.000 0.484 143 K N 3.427 123.903 120.400 0.128 0.000 2.259 143 K HA 0.429 4.749 4.320 -0.001 0.000 0.249 143 K C -1.013 175.713 176.600 0.211 0.000 0.942 143 K CA -0.639 55.780 56.287 0.221 0.000 0.816 143 K CB 1.149 33.819 32.500 0.284 0.000 1.155 143 K HN 0.638 nan 8.250 nan 0.000 0.428 144 D N 2.284 122.794 120.400 0.183 0.000 4.044 144 D HA -0.218 4.421 4.640 -0.001 0.000 0.242 144 D C -1.388 175.016 176.300 0.173 0.000 1.076 144 D CA 1.413 55.478 54.000 0.109 0.000 1.171 144 D CB -1.143 39.715 40.800 0.097 0.000 0.866 144 D HN 0.560 nan 8.370 nan 0.000 0.413 145 Y N -0.575 119.750 120.300 0.042 0.000 2.656 145 Y HA 0.797 5.346 4.550 -0.001 0.000 0.334 145 Y C -1.704 174.329 175.900 0.222 0.000 1.179 145 Y CA -1.711 56.381 58.100 -0.013 0.000 1.050 145 Y CB 1.357 39.681 38.460 -0.228 0.000 1.308 145 Y HN 0.138 nan 8.280 nan 0.000 0.456 146 F N 1.756 121.794 119.950 0.147 0.000 2.714 146 F HA 0.679 5.206 4.527 -0.001 0.000 0.313 146 F C -3.237 172.793 175.800 0.383 0.000 1.104 146 F CA -1.625 56.528 58.000 0.254 0.000 1.005 146 F CB 2.025 41.074 39.000 0.082 0.000 1.268 146 F HN 0.406 nan 8.300 nan 0.000 0.449 147 P HA 0.353 nan 4.420 nan 0.000 0.310 147 P C -1.036 176.266 177.300 0.002 0.000 1.309 147 P CA -0.387 62.243 63.100 -0.782 0.000 0.769 147 P CB 0.806 31.910 31.700 -0.992 0.000 1.327 148 E N 0.015 120.113 120.200 -0.170 0.000 2.410 148 E HA 0.211 4.561 4.350 -0.001 0.000 0.255 148 E C -1.940 174.612 176.600 -0.079 0.000 1.194 148 E CA -1.032 55.320 56.400 -0.079 0.000 0.955 148 E CB -0.646 28.836 29.700 -0.363 0.000 0.988 148 E HN 0.413 nan 8.360 nan 0.000 0.461 149 P HA 0.267 nan 4.420 nan 0.000 0.290 149 P C -1.356 175.958 177.300 0.024 0.000 1.302 149 P CA -0.696 62.401 63.100 -0.004 0.000 0.893 149 P CB 1.019 32.689 31.700 -0.049 0.000 1.272 150 V N -3.226 116.675 119.914 -0.021 0.000 2.735 150 V HA 0.848 4.968 4.120 -0.001 0.000 0.310 150 V C -0.430 175.607 176.094 -0.095 0.000 1.061 150 V CA -0.707 61.525 62.300 -0.114 0.000 0.913 150 V CB 1.212 32.813 31.823 -0.370 0.000 1.005 150 V HN 0.705 nan 8.190 nan 0.000 0.428 151 T N 0.837 115.333 114.554 -0.098 0.000 2.779 151 T HA 0.776 5.125 4.350 -0.001 0.000 0.280 151 T C -0.557 174.075 174.700 -0.112 0.000 0.987 151 T CA -0.643 61.407 62.100 -0.084 0.000 0.966 151 T CB 1.281 70.107 68.868 -0.070 0.000 0.933 151 T HN 0.833 nan 8.240 nan 0.000 0.442 152 V N 3.871 123.720 119.914 -0.108 0.000 2.448 152 V HA 0.723 4.843 4.120 -0.001 0.000 0.295 152 V C 0.333 176.324 176.094 -0.172 0.000 1.025 152 V CA -0.650 61.545 62.300 -0.175 0.000 0.859 152 V CB 1.366 33.088 31.823 -0.169 0.000 0.988 152 V HN 1.238 nan 8.190 nan 0.000 0.431 153 S N 3.079 118.626 115.700 -0.254 0.000 2.745 153 S HA 0.831 5.301 4.470 -0.001 0.000 0.306 153 S C -1.614 172.769 174.600 -0.361 0.000 1.137 153 S CA -0.823 57.280 58.200 -0.162 0.000 0.900 153 S CB 1.892 65.056 63.200 -0.061 0.000 1.176 153 S HN 0.508 nan 8.310 nan 0.000 0.520 154 W N 0.511 121.819 121.300 0.013 0.000 2.839 154 W HA 0.526 5.186 4.660 -0.000 0.000 0.334 154 W C -0.253 176.294 176.519 0.046 0.000 1.064 154 W CA -0.372 56.997 57.345 0.040 0.000 1.236 154 W CB 0.981 30.471 29.460 0.051 0.000 1.405 154 W HN 0.824 nan 8.180 nan 0.000 0.478 155 N N 1.437 120.299 118.700 0.270 0.000 2.708 155 N HA -0.240 4.499 4.740 -0.001 0.000 0.249 155 N C -0.057 175.507 175.510 0.091 0.000 1.097 155 N CA 1.759 54.908 53.050 0.165 0.000 0.710 155 N CB -1.789 36.805 38.487 0.178 0.000 1.032 155 N HN 0.504 nan 8.380 nan 0.000 0.551 156 S N -2.345 113.388 115.700 0.055 0.000 3.797 156 S HA -0.029 4.441 4.470 -0.001 0.000 0.374 156 S C 1.183 175.804 174.600 0.034 0.000 0.970 156 S CA 1.571 59.785 58.200 0.022 0.000 1.177 156 S CB -1.646 61.561 63.200 0.012 0.000 0.891 156 S HN 1.678 nan 8.310 nan 0.000 0.491 157 G N -0.479 108.353 108.800 0.054 0.000 2.155 157 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.257 157 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.257 157 G C 0.732 175.669 174.900 0.062 0.000 0.983 157 G CA 0.864 45.996 45.100 0.054 0.000 0.676 157 G HN 1.796 nan 8.290 nan 0.000 0.528 158 A N -1.044 121.826 122.820 0.082 0.000 2.095 158 A HA 0.668 4.988 4.320 -0.001 0.000 0.212 158 A C 1.057 178.694 177.584 0.089 0.000 1.162 158 A CA 1.052 53.132 52.037 0.072 0.000 0.753 158 A CB 0.311 19.351 19.000 0.066 0.000 0.840 158 A HN 1.024 nan 8.150 nan 0.000 0.468 159 L N 0.849 122.155 121.223 0.138 0.000 2.305 159 L HA 0.440 4.779 4.340 -0.001 0.000 0.284 159 L C 0.776 177.708 176.870 0.104 0.000 1.013 159 L CA 0.272 55.187 54.840 0.126 0.000 0.819 159 L CB 1.922 44.093 42.059 0.186 0.000 1.227 159 L HN 0.337 nan 8.230 nan 0.000 0.417 160 T N -2.517 112.056 114.554 0.032 0.000 3.046 160 T HA 0.137 4.487 4.350 -0.001 0.000 0.270 160 T C 0.549 175.215 174.700 -0.055 0.000 0.920 160 T CA -0.150 61.952 62.100 0.003 0.000 0.874 160 T CB 0.189 69.061 68.868 0.005 0.000 1.214 160 T HN 0.377 nan 8.240 nan 0.000 0.536 161 S N 2.010 117.677 115.700 -0.055 0.000 2.437 161 S HA 0.503 4.973 4.470 -0.001 0.000 0.304 161 S C 1.401 175.936 174.600 -0.109 0.000 1.167 161 S CA 0.296 58.454 58.200 -0.070 0.000 1.106 161 S CB -0.143 63.032 63.200 -0.042 0.000 1.099 161 S HN 1.137 nan 8.310 nan 0.000 0.524 162 G N 2.152 110.873 108.800 -0.131 0.000 2.131 162 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.223 162 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.223 162 G C -0.019 174.772 174.900 -0.180 0.000 0.990 162 G CA -0.385 44.640 45.100 -0.125 0.000 0.671 162 G HN 0.648 nan 8.290 nan 0.000 0.521 163 V N 2.885 122.646 119.914 -0.254 0.000 2.408 163 V HA 0.375 4.494 4.120 -0.001 0.000 0.267 163 V C 0.289 176.189 176.094 -0.323 0.000 1.047 163 V CA -0.439 61.736 62.300 -0.207 0.000 0.937 163 V CB 0.850 32.634 31.823 -0.065 0.000 0.999 163 V HN 0.362 nan 8.190 nan 0.000 0.472 164 H N 2.964 121.965 119.070 -0.115 0.000 2.638 164 H HA 0.359 4.914 4.556 -0.001 0.000 0.317 164 H C -0.379 174.793 175.328 -0.260 0.000 1.006 164 H CA -0.394 55.501 56.048 -0.255 0.000 1.222 164 H CB 1.789 31.305 29.762 -0.410 0.000 1.419 164 H HN 0.496 nan 8.280 nan 0.000 0.489 165 T N 5.499 119.979 114.554 -0.123 0.000 2.821 165 T HA 0.223 4.573 4.350 -0.001 0.000 0.307 165 T C 0.352 175.018 174.700 -0.058 0.000 1.034 165 T CA -0.578 61.511 62.100 -0.018 0.000 0.953 165 T CB -0.201 68.697 68.868 0.051 0.000 0.968 165 T HN 0.205 nan 8.240 nan 0.000 0.462 166 F N 3.448 123.471 119.950 0.122 0.000 2.496 166 F HA 0.304 4.831 4.527 -0.001 0.000 0.344 166 F C -1.521 174.332 175.800 0.090 0.000 1.155 166 F CA -2.086 55.974 58.000 0.101 0.000 1.302 166 F CB -0.276 38.781 39.000 0.094 0.000 1.159 166 F HN 0.320 nan 8.300 nan 0.000 0.595 167 P HA 0.100 nan 4.420 nan 0.000 0.266 167 P C -0.715 176.697 177.300 0.187 0.000 1.195 167 P CA -0.182 63.022 63.100 0.174 0.000 0.768 167 P CB 0.374 32.162 31.700 0.147 0.000 0.838 168 A N 2.669 125.581 122.820 0.153 0.000 2.429 168 A HA 0.358 4.678 4.320 -0.001 0.000 0.242 168 A C -0.288 177.414 177.584 0.196 0.000 1.088 168 A CA 0.108 52.258 52.037 0.188 0.000 0.784 168 A CB 0.098 19.177 19.000 0.132 0.000 1.038 168 A HN 0.381 nan 8.150 nan 0.000 0.501 169 V N 1.918 121.973 119.914 0.235 0.000 2.569 169 V HA 0.254 4.374 4.120 -0.001 0.000 0.301 169 V C -0.673 175.538 176.094 0.194 0.000 1.044 169 V CA -0.498 61.919 62.300 0.195 0.000 0.874 169 V CB 1.429 33.322 31.823 0.117 0.000 1.002 169 V HN 0.816 nan 8.190 nan 0.000 0.424 170 L N 5.747 127.073 121.223 0.170 0.000 2.385 170 L HA 0.356 4.695 4.340 -0.001 0.000 0.281 170 L C 0.475 177.294 176.870 -0.085 0.000 1.106 170 L CA 0.818 55.604 54.840 -0.091 0.000 0.856 170 L CB 0.448 42.434 42.059 -0.123 0.000 1.186 170 L HN 0.717 nan 8.230 nan 0.000 0.453 171 Q N 2.386 122.114 119.800 -0.120 0.000 2.316 171 Q HA 0.221 4.561 4.340 -0.001 0.000 0.215 171 Q C 1.294 177.238 176.000 -0.094 0.000 1.020 171 Q CA -0.092 55.665 55.803 -0.076 0.000 0.970 171 Q CB 0.819 29.522 28.738 -0.058 0.000 1.187 171 Q HN 0.746 nan 8.270 nan 0.000 0.546 172 S N 0.346 116.008 115.700 -0.064 0.000 2.400 172 S HA -0.182 4.288 4.470 -0.001 0.000 0.232 172 S C 1.884 176.433 174.600 -0.084 0.000 1.025 172 S CA 1.516 59.679 58.200 -0.062 0.000 0.993 172 S CB -0.291 62.885 63.200 -0.041 0.000 0.808 172 S HN 0.748 nan 8.310 nan 0.000 0.478 173 S N 0.813 116.460 115.700 -0.089 0.000 2.469 173 S HA 0.166 4.635 4.470 -0.001 0.000 0.238 173 S C 1.619 176.125 174.600 -0.158 0.000 0.998 173 S CA 0.867 59.006 58.200 -0.101 0.000 0.957 173 S CB -0.614 62.538 63.200 -0.080 0.000 0.764 173 S HN 0.904 nan 8.310 nan 0.000 0.514 174 G N 0.326 109.006 108.800 -0.200 0.000 2.141 174 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.242 174 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.242 174 G C -0.217 174.444 174.900 -0.399 0.000 0.982 174 G CA 0.194 45.114 45.100 -0.300 0.000 0.662 174 G HN 0.547 nan 8.290 nan 0.000 0.527 175 L N -0.217 120.822 121.223 -0.307 0.000 2.346 175 L HA 0.665 5.004 4.340 -0.001 0.000 0.274 175 L C 0.434 177.094 176.870 -0.351 0.000 1.007 175 L CA -1.597 53.082 54.840 -0.269 0.000 0.818 175 L CB 1.171 43.148 42.059 -0.138 0.000 1.284 175 L HN 0.057 nan 8.230 nan 0.000 0.424 176 Y N 0.789 120.883 120.300 -0.343 0.000 2.299 176 Y HA 0.442 4.991 4.550 -0.001 0.000 0.335 176 Y C 0.709 176.269 175.900 -0.567 0.000 1.287 176 Y CA 0.134 57.928 58.100 -0.510 0.000 1.424 176 Y CB 1.399 39.445 38.460 -0.690 0.000 1.326 176 Y HN 0.515 nan 8.280 nan 0.000 0.567 177 S N 1.629 117.358 115.700 0.048 0.000 2.542 177 S HA 0.745 5.214 4.470 -0.001 0.000 0.276 177 S C -2.020 172.759 174.600 0.297 0.000 1.148 177 S CA -0.725 57.630 58.200 0.258 0.000 0.886 177 S CB 0.428 63.719 63.200 0.152 0.000 1.109 177 S HN 0.653 nan 8.310 nan 0.000 0.458 178 L N 0.839 122.256 121.223 0.323 0.000 2.568 178 L HA 0.946 5.285 4.340 -0.001 0.000 0.257 178 L C -0.719 176.281 176.870 0.218 0.000 1.024 178 L CA -0.533 54.459 54.840 0.252 0.000 0.854 178 L CB 1.430 43.648 42.059 0.265 0.000 1.460 178 L HN 0.430 nan 8.230 nan 0.000 0.409 179 S N 0.017 115.866 115.700 0.249 0.000 2.568 179 S HA 0.823 5.293 4.470 -0.001 0.000 0.302 179 S C -0.732 174.102 174.600 0.391 0.000 1.082 179 S CA -0.633 57.731 58.200 0.273 0.000 1.009 179 S CB 1.624 64.948 63.200 0.206 0.000 1.069 179 S HN 0.813 nan 8.310 nan 0.000 0.500 180 S N 1.844 117.754 115.700 0.350 0.000 2.789 180 S HA 0.575 5.045 4.470 -0.001 0.000 0.286 180 S C -0.562 174.329 174.600 0.485 0.000 1.153 180 S CA -0.658 57.774 58.200 0.387 0.000 1.084 180 S CB -0.113 63.266 63.200 0.299 0.000 1.036 180 S HN 0.652 nan 8.310 nan 0.000 0.484 181 V N 2.703 122.844 119.914 0.377 0.000 3.093 181 V HA 1.013 5.133 4.120 -0.001 0.000 0.320 181 V C -0.159 175.942 176.094 0.012 0.000 1.093 181 V CA -0.690 61.746 62.300 0.226 0.000 1.016 181 V CB 1.553 33.518 31.823 0.236 0.000 1.096 181 V HN 0.681 nan 8.190 nan 0.000 0.452 182 V N 1.338 121.123 119.914 -0.214 0.000 3.000 182 V HA 0.712 4.832 4.120 -0.001 0.000 0.300 182 V C -0.317 175.591 176.094 -0.309 0.000 1.251 182 V CA 0.425 62.505 62.300 -0.367 0.000 0.972 182 V CB 2.690 33.996 31.823 -0.862 0.000 1.065 182 V HN 1.453 nan 8.190 nan 0.000 0.431 183 T N 3.334 117.762 114.554 -0.209 0.000 2.767 183 T HA 0.814 5.164 4.350 -0.001 0.000 0.284 183 T C -0.500 174.087 174.700 -0.189 0.000 0.973 183 T CA -0.280 61.722 62.100 -0.164 0.000 0.996 183 T CB 1.156 69.982 68.868 -0.071 0.000 0.927 183 T HN 1.592 nan 8.240 nan 0.000 0.456 184 V N -0.359 119.438 119.914 -0.194 0.000 3.007 184 V HA 0.760 4.880 4.120 -0.001 0.000 0.311 184 V C -3.188 172.870 176.094 -0.060 0.000 1.120 184 V CA -3.356 58.861 62.300 -0.138 0.000 0.980 184 V CB 1.565 33.254 31.823 -0.223 0.000 1.033 184 V HN 0.584 nan 8.190 nan 0.000 0.429 185 P HA 0.118 nan 4.420 nan 0.000 0.261 185 P C 0.883 178.197 177.300 0.023 0.000 1.183 185 P CA 0.529 63.634 63.100 0.009 0.000 0.761 185 P CB 0.666 32.380 31.700 0.024 0.000 0.785 186 S N 0.727 116.434 115.700 0.012 0.000 2.660 186 S HA -0.075 4.395 4.470 -0.001 0.000 0.228 186 S C 1.418 176.036 174.600 0.031 0.000 0.966 186 S CA 0.803 59.014 58.200 0.019 0.000 0.940 186 S CB -0.839 62.365 63.200 0.008 0.000 0.773 186 S HN 0.495 nan 8.310 nan 0.000 0.535 187 S N 1.802 117.521 115.700 0.032 0.000 2.441 187 S HA 0.009 4.479 4.470 -0.001 0.000 0.224 187 S C 1.668 176.293 174.600 0.040 0.000 1.043 187 S CA 0.386 58.604 58.200 0.030 0.000 0.948 187 S CB -0.829 62.384 63.200 0.021 0.000 0.810 187 S HN 0.634 nan 8.310 nan 0.000 0.504 188 S N 1.495 117.230 115.700 0.058 0.000 2.786 188 S HA 0.302 4.772 4.470 -0.001 0.000 0.223 188 S C 1.205 175.862 174.600 0.095 0.000 0.956 188 S CA -0.198 58.041 58.200 0.064 0.000 0.961 188 S CB -0.826 62.422 63.200 0.080 0.000 0.784 188 S HN 0.503 nan 8.310 nan 0.000 0.519 189 L N 0.431 121.717 121.223 0.105 0.000 2.599 189 L HA 0.244 4.583 4.340 -0.001 0.000 0.230 189 L C 2.223 179.135 176.870 0.070 0.000 1.141 189 L CA 0.650 55.569 54.840 0.132 0.000 0.877 189 L CB -0.323 41.802 42.059 0.110 0.000 1.009 189 L HN 0.581 nan 8.230 nan 0.000 0.447 190 G N -1.086 107.737 108.800 0.038 0.000 2.784 190 G HA2 -0.059 3.900 3.960 -0.001 0.000 0.208 190 G HA3 -0.059 3.900 3.960 -0.001 0.000 0.208 190 G C 1.493 176.392 174.900 -0.003 0.000 1.120 190 G CA 0.862 45.973 45.100 0.019 0.000 0.774 190 G HN 0.346 nan 8.290 nan 0.000 0.528 191 T N -2.799 111.746 114.554 -0.015 0.000 3.071 191 T HA 0.226 4.575 4.350 -0.001 0.000 0.239 191 T C 1.067 175.717 174.700 -0.083 0.000 0.997 191 T CA -0.015 62.063 62.100 -0.036 0.000 1.134 191 T CB 0.126 68.978 68.868 -0.026 0.000 0.928 191 T HN -0.017 nan 8.240 nan 0.000 0.453 192 Q N 1.827 121.547 119.800 -0.133 0.000 2.340 192 Q HA 0.385 4.725 4.340 -0.001 0.000 0.249 192 Q C -0.601 175.147 176.000 -0.419 0.000 0.957 192 Q CA 0.352 55.969 55.803 -0.310 0.000 0.882 192 Q CB 1.440 29.912 28.738 -0.444 0.000 1.235 192 Q HN 0.416 nan 8.270 nan 0.000 0.439 193 T N 2.545 116.835 114.554 -0.440 0.000 2.792 193 T HA 0.526 4.875 4.350 -0.001 0.000 0.280 193 T C -1.413 173.080 174.700 -0.345 0.000 0.990 193 T CA -0.418 61.503 62.100 -0.299 0.000 0.960 193 T CB 0.096 68.897 68.868 -0.111 0.000 0.939 193 T HN 0.283 nan 8.240 nan 0.000 0.439 194 Y N 4.921 125.287 120.300 0.110 0.000 2.331 194 Y HA 0.652 5.202 4.550 -0.001 0.000 0.338 194 Y C 0.294 176.348 175.900 0.257 0.000 0.976 194 Y CA -1.179 57.040 58.100 0.199 0.000 1.137 194 Y CB 1.132 39.697 38.460 0.176 0.000 1.172 194 Y HN 0.493 nan 8.280 nan 0.000 0.478 195 I N 3.840 124.654 120.570 0.407 0.000 2.533 195 I HA 0.365 4.534 4.170 -0.001 0.000 0.290 195 I C -0.744 175.398 176.117 0.041 0.000 1.056 195 I CA -0.969 60.451 61.300 0.200 0.000 1.057 195 I CB 1.536 39.590 38.000 0.090 0.000 1.240 195 I HN 0.663 nan 8.210 nan 0.000 0.423 196 c N 2.921 121.362 118.600 -0.266 0.000 2.307 196 c HA 0.566 5.136 4.570 -0.001 0.000 0.340 196 c C -0.169 173.678 174.090 -0.405 0.000 1.275 196 c CA -0.775 55.112 56.329 -0.736 0.000 1.811 196 c CB -0.084 41.776 42.510 -1.084 0.000 2.372 196 c HN 0.662 nan 8.230 nan 0.000 0.531 197 N N 2.845 121.320 118.700 -0.375 0.000 2.589 197 N HA 0.436 5.176 4.740 -0.001 0.000 0.232 197 N C -0.426 174.949 175.510 -0.225 0.000 1.015 197 N CA -0.212 52.703 53.050 -0.225 0.000 0.931 197 N CB 1.389 39.787 38.487 -0.149 0.000 1.150 197 N HN 0.680 nan 8.380 nan 0.000 0.512 198 V N 2.149 121.941 119.914 -0.203 0.000 2.509 198 V HA 0.384 4.503 4.120 -0.001 0.000 0.284 198 V C 0.205 176.218 176.094 -0.134 0.000 1.047 198 V CA -0.643 61.545 62.300 -0.186 0.000 0.952 198 V CB 1.236 32.939 31.823 -0.201 0.000 0.988 198 V HN 0.579 nan 8.190 nan 0.000 0.469 199 N N 1.907 120.536 118.700 -0.118 0.000 2.295 199 N HA 0.329 5.068 4.740 -0.001 0.000 0.293 199 N C -1.135 174.355 175.510 -0.035 0.000 1.040 199 N CA -0.557 52.449 53.050 -0.073 0.000 0.840 199 N CB 1.506 39.949 38.487 -0.074 0.000 1.468 199 N HN 0.804 nan 8.380 nan 0.000 0.478 200 H N 4.110 123.106 119.070 -0.123 0.000 2.716 200 H HA 0.232 4.787 4.556 -0.001 0.000 0.260 200 H C 0.154 175.445 175.328 -0.062 0.000 1.280 200 H CA -0.396 55.586 56.048 -0.110 0.000 1.506 200 H CB 0.782 30.477 29.762 -0.113 0.000 1.514 200 H HN 0.509 nan 8.280 nan 0.000 0.502 201 K N 2.608 122.843 120.400 -0.274 0.000 2.044 201 K HA -0.086 4.233 4.320 -0.001 0.000 0.210 201 K C -1.022 175.408 176.600 -0.284 0.000 1.049 201 K CA 1.037 57.190 56.287 -0.224 0.000 0.927 201 K CB -0.941 31.459 32.500 -0.168 0.000 0.713 201 K HN 0.495 nan 8.250 nan 0.000 0.443 202 P HA -0.149 nan 4.420 nan 0.000 0.217 202 P C 1.105 178.320 177.300 -0.143 0.000 1.151 202 P CA 1.774 64.670 63.100 -0.340 0.000 0.849 202 P CB -0.003 31.415 31.700 -0.471 0.000 0.787 203 S N -3.678 111.973 115.700 -0.082 0.000 2.650 203 S HA 0.176 4.646 4.470 -0.001 0.000 0.240 203 S C 0.157 174.795 174.600 0.063 0.000 1.007 203 S CA -0.537 57.728 58.200 0.108 0.000 0.984 203 S CB -1.242 62.132 63.200 0.289 0.000 0.910 203 S HN 0.060 nan 8.310 nan 0.000 0.509 204 N N 1.227 119.925 118.700 -0.004 0.000 2.614 204 N HA -0.129 4.611 4.740 -0.001 0.000 0.276 204 N C -1.347 174.174 175.510 0.018 0.000 1.119 204 N CA 1.035 54.081 53.050 -0.007 0.000 0.742 204 N CB -1.113 37.368 38.487 -0.009 0.000 0.900 204 N HN 0.419 nan 8.380 nan 0.000 0.549 205 T N 0.939 115.510 114.554 0.029 0.000 3.050 205 T HA 0.289 4.639 4.350 -0.001 0.000 0.310 205 T C -0.351 174.346 174.700 -0.005 0.000 0.978 205 T CA -0.735 61.379 62.100 0.024 0.000 1.013 205 T CB 1.203 70.101 68.868 0.050 0.000 1.000 205 T HN 0.013 nan 8.240 nan 0.000 0.447 206 K N 2.375 122.761 120.400 -0.023 0.000 2.234 206 K HA 0.683 5.002 4.320 -0.001 0.000 0.277 206 K C -0.676 175.893 176.600 -0.052 0.000 1.038 206 K CA -0.425 55.837 56.287 -0.042 0.000 0.888 206 K CB 1.150 33.626 32.500 -0.039 0.000 1.091 206 K HN 0.352 nan 8.250 nan 0.000 0.467 207 V N 3.165 123.034 119.914 -0.075 0.000 2.656 207 V HA 0.441 4.561 4.120 -0.001 0.000 0.307 207 V C -0.827 175.206 176.094 -0.101 0.000 1.051 207 V CA -0.973 61.275 62.300 -0.086 0.000 0.893 207 V CB 2.190 33.948 31.823 -0.108 0.000 0.999 207 V HN 0.675 nan 8.190 nan 0.000 0.426 208 D N 2.664 123.014 120.400 -0.083 0.000 2.433 208 D HA 0.745 5.384 4.640 -0.001 0.000 0.236 208 D C -0.748 175.511 176.300 -0.067 0.000 1.026 208 D CA -0.660 53.290 54.000 -0.084 0.000 0.884 208 D CB 2.577 43.344 40.800 -0.056 0.000 1.384 208 D HN 0.447 nan 8.370 nan 0.000 0.477 209 K N 0.459 120.822 120.400 -0.063 0.000 2.535 209 K HA 0.313 4.632 4.320 -0.001 0.000 0.251 209 K C -1.368 175.251 176.600 0.032 0.000 0.942 209 K CA -0.564 55.711 56.287 -0.020 0.000 0.798 209 K CB 1.416 33.895 32.500 -0.035 0.000 1.267 209 K HN 0.087 nan 8.250 nan 0.000 0.434 210 K N 2.394 122.830 120.400 0.060 0.000 2.285 210 K HA 0.468 4.788 4.320 -0.001 0.000 0.286 210 K C -0.755 175.928 176.600 0.139 0.000 1.072 210 K CA -0.460 55.887 56.287 0.100 0.000 0.913 210 K CB 1.229 33.774 32.500 0.075 0.000 1.067 210 K HN 0.633 nan 8.250 nan 0.000 0.479 211 A N 3.886 126.835 122.820 0.214 0.000 2.316 211 A HA 0.199 4.519 4.320 -0.001 0.000 0.311 211 A C -0.476 177.236 177.584 0.212 0.000 1.339 211 A CA -0.330 51.848 52.037 0.235 0.000 0.960 211 A CB 0.258 19.461 19.000 0.340 0.000 1.152 211 A HN 0.690 nan 8.150 nan 0.000 0.547 212 E N 3.381 123.671 120.200 0.151 0.000 2.248 212 E HA 0.639 4.989 4.350 -0.001 0.000 0.267 212 E C -2.729 173.930 176.600 0.100 0.000 0.877 212 E CA -1.953 54.522 56.400 0.125 0.000 0.759 212 E CB 1.586 31.341 29.700 0.093 0.000 1.182 212 E HN 0.394 nan 8.360 nan 0.000 0.418 213 P HA 0.004 nan 4.420 nan 0.000 0.271 213 P C -0.639 176.694 177.300 0.054 0.000 1.233 213 P CA -0.200 62.940 63.100 0.067 0.000 0.795 213 P CB 0.412 32.149 31.700 0.061 0.000 0.936 214 K N 0.256 120.682 120.400 0.043 0.000 2.508 214 K HA 0.063 4.383 4.320 -0.001 0.000 0.273 214 K C 0.205 176.824 176.600 0.032 0.000 0.964 214 K CA 0.775 57.083 56.287 0.035 0.000 0.948 214 K CB -0.254 32.262 32.500 0.027 0.000 0.917 214 K HN 0.310 nan 8.250 nan 0.000 0.512 215 S N 1.258 116.975 115.700 0.029 0.000 2.143 215 S HA 0.225 4.694 4.470 -0.001 0.000 0.188 215 S C -0.428 174.184 174.600 0.020 0.000 1.431 215 S CA -0.723 57.492 58.200 0.025 0.000 1.253 215 S CB 0.040 63.256 63.200 0.026 0.000 1.137 215 S HN 0.470 nan 8.310 nan 0.000 0.457 216 C N 0.000 119.311 119.300 0.018 0.000 2.653 216 C HA 0.000 4.460 4.460 -0.001 0.000 0.325 216 C CA 0.000 59.026 59.018 0.014 0.000 1.963 216 C CB 0.000 27.748 27.740 0.013 0.000 2.134 216 C HN 0.000 nan 8.230 nan 0.000 0.568