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 2uyd_1_X DATA FIRST_RESID 1 DATA SEQUENCE MAFSVNYDSS FGGYSIHDYL GQWASTFGDV NHTNGNVTDA NSGGFYGGSL DATA SEQUENCE SGSQYAISST ANQVTAFVAG GNLTYTLFNE PAATLYGQLD SLSFGDGLSG DATA SEQUENCE GDTSPYSIQV PDVSFGGLNL SSLQAQGHDG VVHQVVYGLM SGDTGALETA DATA SEQUENCE LNGILDDYGL SVNSTFDQVA AATAV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.377 176.300 0.128 0.000 1.140 1 M CA 0.000 55.352 55.300 0.088 0.000 0.988 1 M CB 0.000 32.635 32.600 0.059 0.000 1.302 2 A N 0.192 123.114 122.820 0.170 0.000 2.307 2 A HA 0.632 4.952 4.320 0.001 0.000 0.218 2 A C 0.164 177.968 177.584 0.367 0.000 1.228 2 A CA 0.215 52.380 52.037 0.214 0.000 0.857 2 A CB 0.265 19.371 19.000 0.177 0.000 0.897 2 A HN 0.622 nan 8.150 nan 0.000 0.495 3 F N -1.551 118.472 119.950 0.121 0.000 2.798 3 F HA 0.344 4.871 4.527 0.000 0.000 0.325 3 F C -1.166 174.669 175.800 0.060 0.000 1.117 3 F CA 0.019 58.073 58.000 0.089 0.000 0.934 3 F CB 0.138 39.171 39.000 0.056 0.000 1.284 3 F HN 0.194 nan 8.300 nan 0.000 0.468 4 S N 2.999 118.254 115.700 -0.743 0.000 2.543 4 S HA 0.814 5.285 4.470 0.001 0.000 0.274 4 S C -1.505 172.694 174.600 -0.669 0.000 1.149 4 S CA -0.370 57.516 58.200 -0.524 0.000 0.866 4 S CB 1.362 64.430 63.200 -0.220 0.000 1.111 4 S HN 1.655 nan 8.310 nan 0.000 0.457 5 V N -0.346 119.349 119.914 -0.365 0.000 2.864 5 V HA 0.865 4.985 4.120 0.001 0.000 0.314 5 V C -0.862 175.180 176.094 -0.086 0.000 1.073 5 V CA -0.850 61.312 62.300 -0.229 0.000 0.956 5 V CB 1.387 33.172 31.823 -0.064 0.000 1.023 5 V HN 0.988 nan 8.190 nan 0.000 0.435 6 N N 1.259 119.888 118.700 -0.118 0.000 2.229 6 N HA 0.872 5.612 4.740 0.001 0.000 0.298 6 N C -1.871 173.573 175.510 -0.110 0.000 1.114 6 N CA -0.585 52.388 53.050 -0.129 0.000 0.776 6 N CB 2.421 40.801 38.487 -0.179 0.000 1.501 6 N HN 0.987 nan 8.380 nan 0.000 0.474 7 Y N -1.739 118.383 120.300 -0.298 0.000 2.521 7 Y HA 0.367 4.917 4.550 0.001 0.000 0.328 7 Y C -1.104 174.668 175.900 -0.214 0.000 1.151 7 Y CA -1.328 56.552 58.100 -0.367 0.000 1.054 7 Y CB 0.607 38.692 38.460 -0.626 0.000 1.338 7 Y HN 0.362 nan 8.280 nan 0.000 0.453 8 D N 1.923 122.294 120.400 -0.050 0.000 2.571 8 D HA -0.077 4.563 4.640 0.001 0.000 0.231 8 D C 1.162 177.419 176.300 -0.071 0.000 1.133 8 D CA 1.385 55.347 54.000 -0.063 0.000 0.862 8 D CB 1.194 41.999 40.800 0.009 0.000 1.179 8 D HN 0.850 nan 8.370 nan 0.000 0.474 9 S N 1.506 117.123 115.700 -0.139 0.000 2.507 9 S HA -0.168 4.303 4.470 0.001 0.000 0.235 9 S C 1.893 176.422 174.600 -0.118 0.000 0.988 9 S CA 1.073 59.223 58.200 -0.084 0.000 0.944 9 S CB -0.189 62.953 63.200 -0.097 0.000 0.762 9 S HN 0.495 nan 8.310 nan 0.000 0.526 10 S N 0.983 116.479 115.700 -0.339 0.000 2.419 10 S HA 0.022 4.493 4.470 0.001 0.000 0.233 10 S C 1.161 175.401 174.600 -0.600 0.000 1.016 10 S CA 0.533 58.423 58.200 -0.516 0.000 0.974 10 S CB -0.995 61.730 63.200 -0.792 0.000 0.786 10 S HN 0.644 nan 8.310 nan 0.000 0.492 11 F N 1.770 121.594 119.950 -0.210 0.000 2.727 11 F HA 0.414 4.941 4.527 0.001 0.000 0.302 11 F C 2.421 178.184 175.800 -0.061 0.000 1.097 11 F CA -0.323 57.457 58.000 -0.367 0.000 1.330 11 F CB -0.402 38.156 39.000 -0.737 0.000 1.084 11 F HN 0.296 nan 8.300 nan 0.000 0.578 12 G N 0.839 109.761 108.800 0.203 0.000 2.513 12 G HA2 -0.275 3.686 3.960 0.001 0.000 0.219 12 G HA3 -0.275 3.686 3.960 0.001 0.000 0.219 12 G C 1.953 176.984 174.900 0.218 0.000 1.160 12 G CA 1.062 46.305 45.100 0.238 0.000 0.767 12 G HN 0.482 nan 8.290 nan 0.000 0.571 13 G N -1.102 107.851 108.800 0.254 0.000 2.813 13 G HA2 0.176 4.136 3.960 0.001 0.000 0.209 13 G HA3 0.176 4.136 3.960 0.001 0.000 0.209 13 G C 0.365 175.468 174.900 0.338 0.000 1.150 13 G CA -0.559 44.688 45.100 0.245 0.000 0.785 13 G HN 0.458 nan 8.290 nan 0.000 0.535 14 Y N 1.976 122.417 120.300 0.236 0.000 2.411 14 Y HA 0.218 4.769 4.550 0.001 0.000 0.333 14 Y C 1.446 177.465 175.900 0.198 0.000 1.186 14 Y CA -0.650 57.614 58.100 0.274 0.000 1.381 14 Y CB 0.842 39.568 38.460 0.444 0.000 1.273 14 Y HN 0.119 nan 8.280 nan 0.000 0.546 15 S N 2.353 118.189 115.700 0.227 0.000 2.584 15 S HA 0.096 4.566 4.470 0.001 0.000 0.270 15 S C 0.951 175.585 174.600 0.055 0.000 1.346 15 S CA -0.646 57.602 58.200 0.081 0.000 1.018 15 S CB 0.653 63.906 63.200 0.089 0.000 0.899 15 S HN 0.703 nan 8.310 nan 0.000 0.542 16 I N 0.968 121.423 120.570 -0.192 0.000 2.226 16 I HA -0.189 3.982 4.170 0.001 0.000 0.245 16 I C 2.617 178.786 176.117 0.085 0.000 1.100 16 I CA 2.030 63.219 61.300 -0.185 0.000 1.374 16 I CB -0.614 37.236 38.000 -0.249 0.000 1.057 16 I HN 0.972 nan 8.210 nan 0.000 0.413 17 H N 0.721 119.778 119.070 -0.022 0.000 2.421 17 H HA -0.193 4.363 4.556 0.001 0.000 0.298 17 H C 1.749 177.094 175.328 0.028 0.000 1.087 17 H CA 1.923 57.962 56.048 -0.014 0.000 1.330 17 H CB -0.094 29.646 29.762 -0.036 0.000 1.388 17 H HN 0.235 nan 8.280 nan 0.000 0.526 18 D N -0.622 119.714 120.400 -0.107 0.000 2.137 18 D HA -0.150 4.490 4.640 0.001 0.000 0.202 18 D C 1.803 178.154 176.300 0.085 0.000 0.970 18 D CA 1.031 54.957 54.000 -0.123 0.000 0.837 18 D CB -0.517 40.268 40.800 -0.025 0.000 0.981 18 D HN 0.452 nan 8.370 nan 0.000 0.475 19 Y N 1.710 122.163 120.300 0.256 0.000 2.128 19 Y HA -0.159 4.391 4.550 0.001 0.000 0.284 19 Y C 2.156 178.060 175.900 0.007 0.000 1.154 19 Y CA 1.390 59.599 58.100 0.182 0.000 1.149 19 Y CB -0.502 37.979 38.460 0.036 0.000 0.976 19 Y HN -0.106 nan 8.280 nan 0.000 0.505 20 L N -0.453 120.636 121.223 -0.222 0.000 2.191 20 L HA -0.150 4.191 4.340 0.001 0.000 0.212 20 L C 2.628 179.378 176.870 -0.200 0.000 1.103 20 L CA 1.185 55.836 54.840 -0.315 0.000 0.769 20 L CB -1.031 40.910 42.059 -0.197 0.000 0.908 20 L HN 0.436 nan 8.230 nan 0.000 0.438 21 G N -1.117 107.553 108.800 -0.218 0.000 2.396 21 G HA2 -0.254 3.706 3.960 0.001 0.000 0.214 21 G HA3 -0.254 3.706 3.960 0.001 0.000 0.214 21 G C 1.482 176.298 174.900 -0.139 0.000 1.166 21 G CA 0.306 45.301 45.100 -0.176 0.000 0.793 21 G HN 0.262 nan 8.290 nan 0.000 0.533 22 Q N -0.810 118.896 119.800 -0.157 0.000 2.061 22 Q HA -0.160 4.181 4.340 0.001 0.000 0.204 22 Q C 2.094 178.000 176.000 -0.157 0.000 0.984 22 Q CA 1.906 57.645 55.803 -0.106 0.000 0.846 22 Q CB -0.340 28.404 28.738 0.010 0.000 0.902 22 Q HN 0.641 nan 8.270 nan 0.000 0.421 23 W N 0.032 121.018 121.300 -0.524 0.000 2.358 23 W HA -0.148 4.513 4.660 0.001 0.000 0.303 23 W C 1.968 178.403 176.519 -0.139 0.000 1.208 23 W CA 1.975 59.078 57.345 -0.403 0.000 1.274 23 W CB -0.438 28.622 29.460 -0.667 0.000 1.138 23 W HN 0.177 nan 8.180 nan 0.000 0.515 24 A N -0.649 122.138 122.820 -0.055 0.000 2.015 24 A HA -0.142 4.179 4.320 0.001 0.000 0.219 24 A C 2.013 179.493 177.584 -0.174 0.000 1.163 24 A CA 1.849 53.787 52.037 -0.165 0.000 0.646 24 A CB -1.194 17.844 19.000 0.064 0.000 0.806 24 A HN 0.312 nan 8.150 nan 0.000 0.448 25 S N -0.536 115.082 115.700 -0.137 0.000 2.387 25 S HA -0.122 4.348 4.470 0.001 0.000 0.226 25 S C 2.135 176.665 174.600 -0.116 0.000 1.026 25 S CA 2.195 60.337 58.200 -0.097 0.000 0.972 25 S CB -0.413 62.746 63.200 -0.070 0.000 0.814 25 S HN 0.806 nan 8.310 nan 0.000 0.477 26 T N -1.900 112.562 114.554 -0.154 0.000 3.051 26 T HA 0.150 4.501 4.350 0.001 0.000 0.255 26 T C 1.524 176.108 174.700 -0.194 0.000 1.085 26 T CA 0.224 62.240 62.100 -0.141 0.000 1.109 26 T CB -0.557 68.256 68.868 -0.091 0.000 0.921 26 T HN 0.369 nan 8.240 nan 0.000 0.488 27 F N 2.856 122.497 119.950 -0.515 0.000 2.075 27 F HA 0.277 4.805 4.527 0.001 0.000 0.297 27 F C 1.719 177.317 175.800 -0.337 0.000 1.113 27 F CA 1.632 59.290 58.000 -0.569 0.000 1.218 27 F CB -0.533 37.772 39.000 -1.158 0.000 0.984 27 F HN 0.583 nan 8.300 nan 0.000 0.472 28 G N -0.058 108.648 108.800 -0.157 0.000 2.545 28 G HA2 -0.234 3.726 3.960 0.001 0.000 0.240 28 G HA3 -0.234 3.726 3.960 0.001 0.000 0.240 28 G C -1.320 173.557 174.900 -0.039 0.000 1.172 28 G CA 0.050 45.066 45.100 -0.141 0.000 0.949 28 G HN 0.570 nan 8.290 nan 0.000 0.574 29 D N -1.377 118.964 120.400 -0.099 0.000 2.763 29 D HA 0.563 5.203 4.640 0.001 0.000 0.235 29 D C 0.851 177.110 176.300 -0.067 0.000 1.334 29 D CA 0.156 54.145 54.000 -0.017 0.000 0.950 29 D CB 1.715 42.514 40.800 -0.001 0.000 1.433 29 D HN 0.571 nan 8.370 nan 0.000 0.580 30 V N 3.601 123.503 119.914 -0.019 0.000 2.667 30 V HA -0.038 4.082 4.120 0.001 0.000 0.252 30 V C 0.935 177.050 176.094 0.034 0.000 1.065 30 V CA 1.433 63.721 62.300 -0.021 0.000 1.083 30 V CB -0.927 30.950 31.823 0.091 0.000 0.692 30 V HN 0.900 nan 8.190 nan 0.000 0.468 31 N N 0.271 119.006 118.700 0.058 0.000 2.814 31 N HA -0.254 4.486 4.740 0.001 0.000 0.247 31 N C -0.040 175.537 175.510 0.112 0.000 1.089 31 N CA 0.675 53.766 53.050 0.068 0.000 0.682 31 N CB -2.238 36.265 38.487 0.027 0.000 0.970 31 N HN 0.746 nan 8.380 nan 0.000 0.554 32 H N 0.311 119.439 119.070 0.097 0.000 2.998 32 H HA 0.339 4.896 4.556 0.001 0.000 0.241 32 H C 0.374 175.854 175.328 0.253 0.000 1.852 32 H CA 1.106 57.263 56.048 0.181 0.000 1.419 32 H CB -0.147 29.753 29.762 0.231 0.000 1.793 32 H HN 0.379 nan 8.280 nan 0.000 0.553 33 T N -0.363 114.280 114.554 0.147 0.000 2.907 33 T HA 0.315 4.666 4.350 0.001 0.000 0.290 33 T C -0.009 174.734 174.700 0.071 0.000 1.066 33 T CA -1.399 60.795 62.100 0.157 0.000 1.012 33 T CB 1.184 70.139 68.868 0.144 0.000 1.184 33 T HN 0.247 nan 8.240 nan 0.000 0.522 34 N N 0.478 119.227 118.700 0.082 0.000 2.497 34 N HA 0.445 5.185 4.740 0.001 0.000 0.268 34 N C 1.458 176.992 175.510 0.040 0.000 1.171 34 N CA 1.266 54.350 53.050 0.057 0.000 0.948 34 N CB 0.686 39.208 38.487 0.058 0.000 1.069 34 N HN 1.216 nan 8.380 nan 0.000 0.460 35 G N 2.375 111.195 108.800 0.032 0.000 2.258 35 G HA2 -0.315 3.646 3.960 0.001 0.000 0.233 35 G HA3 -0.315 3.646 3.960 0.001 0.000 0.233 35 G C 0.642 175.552 174.900 0.016 0.000 1.006 35 G CA 0.258 45.373 45.100 0.026 0.000 0.620 35 G HN 0.643 nan 8.290 nan 0.000 0.511 36 N N -0.457 118.246 118.700 0.005 0.000 2.181 36 N HA 0.364 5.104 4.740 0.001 0.000 0.207 36 N C 0.570 176.058 175.510 -0.037 0.000 1.182 36 N CA 0.054 53.100 53.050 -0.007 0.000 0.893 36 N CB 1.446 39.936 38.487 0.004 0.000 1.032 36 N HN 0.309 nan 8.380 nan 0.000 0.513 37 V N 1.483 121.350 119.914 -0.078 0.000 3.139 37 V HA 0.127 4.248 4.120 0.001 0.000 0.307 37 V C 0.590 176.664 176.094 -0.032 0.000 1.095 37 V CA 0.435 62.654 62.300 -0.135 0.000 1.160 37 V CB 1.136 32.839 31.823 -0.200 0.000 1.003 37 V HN 0.223 nan 8.190 nan 0.000 0.489 38 T N 0.776 115.329 114.554 -0.002 0.000 2.711 38 T HA 0.242 4.592 4.350 0.001 0.000 0.302 38 T C 0.373 175.111 174.700 0.064 0.000 1.373 38 T CA -0.060 62.058 62.100 0.031 0.000 1.000 38 T CB 1.184 70.064 68.868 0.020 0.000 1.483 38 T HN 0.680 nan 8.240 nan 0.000 0.499 39 D N 1.121 121.556 120.400 0.059 0.000 2.149 39 D HA -0.071 4.570 4.640 0.001 0.000 0.198 39 D C 1.995 178.333 176.300 0.064 0.000 0.990 39 D CA 1.461 55.502 54.000 0.068 0.000 0.839 39 D CB -0.602 40.230 40.800 0.053 0.000 0.948 39 D HN 0.583 nan 8.370 nan 0.000 0.460 40 A N 0.836 123.682 122.820 0.043 0.000 1.969 40 A HA -0.167 4.154 4.320 0.001 0.000 0.218 40 A C 1.577 179.182 177.584 0.036 0.000 1.169 40 A CA 1.421 53.474 52.037 0.026 0.000 0.635 40 A CB -0.855 18.149 19.000 0.006 0.000 0.810 40 A HN 0.600 nan 8.150 nan 0.000 0.445 41 N N -1.722 117.023 118.700 0.075 0.000 2.480 41 N HA 0.151 4.892 4.740 0.001 0.000 0.281 41 N C 0.509 176.194 175.510 0.291 0.000 1.381 41 N CA 0.630 53.756 53.050 0.126 0.000 0.903 41 N CB 0.733 39.275 38.487 0.091 0.000 1.274 41 N HN 0.274 nan 8.380 nan 0.000 0.505 42 S N -0.478 115.370 115.700 0.246 0.000 2.613 42 S HA 0.444 4.914 4.470 0.001 0.000 0.235 42 S C 1.084 175.825 174.600 0.235 0.000 1.073 42 S CA 0.735 59.138 58.200 0.339 0.000 0.899 42 S CB 0.181 63.568 63.200 0.313 0.000 0.818 42 S HN 0.647 nan 8.310 nan 0.000 0.484 43 G N -0.003 108.840 108.800 0.072 0.000 2.584 43 G HA2 0.331 4.291 3.960 0.001 0.000 0.229 43 G HA3 0.331 4.291 3.960 0.001 0.000 0.229 43 G C 0.084 174.959 174.900 -0.042 0.000 1.320 43 G CA -0.430 44.560 45.100 -0.184 0.000 0.891 43 G HN 1.792 nan 8.290 nan 0.000 0.573 44 G N -2.257 106.411 108.800 -0.220 0.000 2.579 44 G HA2 0.684 4.645 3.960 0.001 0.000 0.292 44 G HA3 0.684 4.645 3.960 0.001 0.000 0.292 44 G C -1.263 173.689 174.900 0.087 0.000 1.484 44 G CA -0.342 44.843 45.100 0.141 0.000 0.813 44 G HN 0.992 nan 8.290 nan 0.000 0.515 45 F N -0.042 120.093 119.950 0.307 0.000 2.470 45 F HA 0.554 5.082 4.527 0.001 0.000 0.329 45 F C 0.013 176.044 175.800 0.385 0.000 1.072 45 F CA -0.836 57.372 58.000 0.346 0.000 0.989 45 F CB 1.913 41.053 39.000 0.234 0.000 1.193 45 F HN 0.502 nan 8.300 nan 0.000 0.481 46 Y N 0.827 121.367 120.300 0.400 0.000 2.454 46 Y HA 0.504 5.055 4.550 0.001 0.000 0.345 46 Y C 0.447 176.443 175.900 0.160 0.000 0.970 46 Y CA -0.222 57.970 58.100 0.154 0.000 1.204 46 Y CB 0.605 39.123 38.460 0.097 0.000 1.122 46 Y HN 0.804 nan 8.280 nan 0.000 0.514 47 G N 3.333 112.021 108.800 -0.186 0.000 2.237 47 G HA2 0.256 4.216 3.960 0.001 0.000 0.153 47 G HA3 0.256 4.216 3.960 0.001 0.000 0.153 47 G C -0.153 174.705 174.900 -0.071 0.000 1.039 47 G CA -0.252 44.694 45.100 -0.256 0.000 0.719 47 G HN 1.690 nan 8.290 nan 0.000 0.491 48 G N -1.635 107.166 108.800 0.002 0.000 2.329 48 G HA2 0.488 4.449 3.960 0.001 0.000 0.308 48 G HA3 0.488 4.449 3.960 0.001 0.000 0.308 48 G C 0.507 175.434 174.900 0.046 0.000 1.587 48 G CA 0.301 45.398 45.100 -0.005 0.000 0.978 48 G HN 1.053 nan 8.290 nan 0.000 0.685 49 S N -0.813 114.899 115.700 0.020 0.000 2.442 49 S HA -0.001 4.470 4.470 0.001 0.000 0.236 49 S C 1.722 176.343 174.600 0.034 0.000 1.007 49 S CA 1.935 60.173 58.200 0.064 0.000 0.965 49 S CB -0.134 63.093 63.200 0.044 0.000 0.773 49 S HN 0.586 nan 8.310 nan 0.000 0.504 50 L N -1.116 119.980 121.223 -0.212 0.000 3.174 50 L HA 0.281 4.622 4.340 0.001 0.000 0.313 50 L C 0.556 176.812 176.870 -1.024 0.000 1.021 50 L CA 0.390 54.957 54.840 -0.455 0.000 1.269 50 L CB 0.154 42.148 42.059 -0.108 0.000 2.173 50 L HN 0.199 nan 8.230 nan 0.000 0.591 51 S N -1.232 114.094 115.700 -0.623 0.000 2.766 51 S HA 0.956 5.427 4.470 0.001 0.000 0.307 51 S C 0.059 174.536 174.600 -0.205 0.000 1.121 51 S CA -0.133 57.780 58.200 -0.478 0.000 0.980 51 S CB 2.258 65.335 63.200 -0.204 0.000 1.159 51 S HN 0.477 nan 8.310 nan 0.000 0.546 52 G N -0.493 108.344 108.800 0.061 0.000 2.337 52 G HA2 0.333 4.294 3.960 0.001 0.000 0.298 52 G HA3 0.333 4.294 3.960 0.001 0.000 0.298 52 G C -0.031 174.999 174.900 0.218 0.000 1.335 52 G CA 0.020 45.236 45.100 0.193 0.000 0.875 52 G HN 1.012 nan 8.290 nan 0.000 0.579 53 S N -0.925 114.893 115.700 0.195 0.000 2.558 53 S HA 0.268 4.738 4.470 0.001 0.000 0.217 53 S C 0.573 175.324 174.600 0.253 0.000 0.975 53 S CA 1.612 59.933 58.200 0.201 0.000 0.912 53 S CB -0.475 62.844 63.200 0.199 0.000 0.776 53 S HN 0.976 nan 8.310 nan 0.000 0.526 54 Q N -0.564 119.426 119.800 0.318 0.000 2.503 54 Q HA 0.361 4.702 4.340 0.001 0.000 0.268 54 Q C -1.651 174.435 176.000 0.143 0.000 0.982 54 Q CA -1.055 54.880 55.803 0.220 0.000 0.907 54 Q CB 0.522 29.381 28.738 0.202 0.000 1.467 54 Q HN 0.259 nan 8.270 nan 0.000 0.394 55 Y N 1.335 121.486 120.300 -0.248 0.000 2.446 55 Y HA 0.859 5.409 4.550 0.001 0.000 0.338 55 Y C -1.506 173.975 175.900 -0.698 0.000 1.055 55 Y CA -0.266 57.449 58.100 -0.641 0.000 1.101 55 Y CB 2.136 40.084 38.460 -0.854 0.000 1.221 55 Y HN 0.995 nan 8.280 nan 0.000 0.460 56 A N 6.483 128.220 122.820 -1.805 0.000 2.574 56 A HA 0.751 5.072 4.320 0.001 0.000 0.297 56 A C -2.151 174.564 177.584 -1.449 0.000 1.062 56 A CA -0.586 50.476 52.037 -1.626 0.000 0.686 56 A CB 1.239 19.154 19.000 -1.808 0.000 1.285 56 A HN 0.938 nan 8.150 nan 0.000 0.403 57 I N 0.449 120.392 120.570 -1.044 0.000 2.913 57 I HA 0.637 4.807 4.170 0.001 0.000 0.302 57 I C -0.731 175.282 176.117 -0.172 0.000 1.246 57 I CA -0.182 60.800 61.300 -0.530 0.000 1.010 57 I CB 2.348 40.132 38.000 -0.360 0.000 1.259 57 I HN 0.620 nan 8.210 nan 0.000 0.434 58 S N 2.893 118.564 115.700 -0.048 0.000 2.638 58 S HA 0.438 4.909 4.470 0.001 0.000 0.298 58 S C -0.552 173.993 174.600 -0.092 0.000 1.111 58 S CA -0.542 57.682 58.200 0.040 0.000 1.027 58 S CB 1.675 64.862 63.200 -0.021 0.000 1.064 58 S HN 0.676 nan 8.310 nan 0.000 0.525 59 S N 0.963 116.490 115.700 -0.289 0.000 2.562 59 S HA 0.120 4.591 4.470 0.001 0.000 0.281 59 S C 1.072 175.427 174.600 -0.409 0.000 1.333 59 S CA 0.025 57.731 58.200 -0.824 0.000 1.052 59 S CB 0.257 62.989 63.200 -0.780 0.000 0.884 59 S HN 0.850 nan 8.310 nan 0.000 0.506 60 T N 1.491 115.814 114.554 -0.386 0.000 3.163 60 T HA 0.481 4.832 4.350 0.001 0.000 0.252 60 T C 1.090 175.677 174.700 -0.188 0.000 1.056 60 T CA 0.106 62.081 62.100 -0.208 0.000 0.947 60 T CB 0.071 68.855 68.868 -0.139 0.000 1.016 60 T HN 0.689 nan 8.240 nan 0.000 0.554 61 A N 2.630 125.305 122.820 -0.242 0.000 1.993 61 A HA 0.264 4.584 4.320 0.001 0.000 0.207 61 A C 1.856 179.357 177.584 -0.138 0.000 1.224 61 A CA 0.503 52.434 52.037 -0.177 0.000 0.749 61 A CB 0.010 18.891 19.000 -0.199 0.000 0.884 61 A HN 0.595 nan 8.150 nan 0.000 0.467 62 N N -2.295 116.314 118.700 -0.153 0.000 2.184 62 N HA 0.144 4.885 4.740 0.001 0.000 0.234 62 N C 0.118 175.583 175.510 -0.075 0.000 1.282 62 N CA 0.501 53.494 53.050 -0.096 0.000 0.877 62 N CB 0.496 38.934 38.487 -0.081 0.000 1.184 62 N HN 0.052 nan 8.380 nan 0.000 0.510 63 Q N -1.407 118.336 119.800 -0.095 0.000 2.284 63 Q HA -0.148 4.192 4.340 0.001 0.000 0.205 63 Q C 0.372 176.352 176.000 -0.034 0.000 0.682 63 Q CA 1.506 57.271 55.803 -0.063 0.000 1.401 63 Q CB -1.771 26.942 28.738 -0.042 0.000 1.643 63 Q HN 0.405 nan 8.270 nan 0.000 0.717 64 V N -2.280 117.619 119.914 -0.024 0.000 3.278 64 V HA 0.111 4.232 4.120 0.001 0.000 0.215 64 V C 0.723 176.864 176.094 0.079 0.000 1.287 64 V CA 0.911 63.225 62.300 0.023 0.000 1.302 64 V CB 0.494 32.329 31.823 0.021 0.000 1.228 64 V HN 0.191 nan 8.190 nan 0.000 0.523 65 T N 2.174 116.784 114.554 0.094 0.000 2.939 65 T HA 0.487 4.837 4.350 0.001 0.000 0.319 65 T C -0.147 174.791 174.700 0.396 0.000 1.082 65 T CA 0.940 63.173 62.100 0.222 0.000 1.133 65 T CB 0.550 69.491 68.868 0.121 0.000 1.019 65 T HN 0.755 nan 8.240 nan 0.000 0.548 66 A N 2.090 125.244 122.820 0.557 0.000 2.601 66 A HA 0.768 5.089 4.320 0.001 0.000 0.291 66 A C -1.306 176.584 177.584 0.510 0.000 1.075 66 A CA -1.087 51.235 52.037 0.476 0.000 0.671 66 A CB 1.207 20.307 19.000 0.166 0.000 1.277 66 A HN 0.818 nan 8.150 nan 0.000 0.417 67 F N -0.690 119.301 119.950 0.068 0.000 2.640 67 F HA 0.903 5.430 4.527 0.000 0.000 0.324 67 F C -1.172 174.406 175.800 -0.370 0.000 1.077 67 F CA -1.282 56.519 58.000 -0.332 0.000 0.965 67 F CB 1.731 40.261 39.000 -0.783 0.000 1.351 67 F HN 0.387 nan 8.300 nan 0.000 0.487 68 V N 1.969 121.698 119.914 -0.310 0.000 2.524 68 V HA 0.722 4.842 4.120 0.001 0.000 0.297 68 V C -0.129 175.889 176.094 -0.126 0.000 1.035 68 V CA -0.777 61.314 62.300 -0.349 0.000 0.867 68 V CB 0.895 32.551 31.823 -0.278 0.000 1.004 68 V HN 1.211 nan 8.190 nan 0.000 0.426 69 A N 3.137 125.944 122.820 -0.022 0.000 2.340 69 A HA 0.874 5.194 4.320 0.001 0.000 0.268 69 A C 0.527 178.128 177.584 0.028 0.000 1.100 69 A CA 0.204 52.275 52.037 0.055 0.000 0.803 69 A CB 0.950 20.049 19.000 0.164 0.000 1.043 69 A HN 1.435 nan 8.150 nan 0.000 0.488 70 G N -0.409 108.422 108.800 0.051 0.000 2.618 70 G HA2 0.575 4.535 3.960 0.001 0.000 0.280 70 G HA3 0.575 4.535 3.960 0.001 0.000 0.280 70 G C -0.032 174.916 174.900 0.081 0.000 1.458 70 G CA 0.449 45.593 45.100 0.073 0.000 1.224 70 G HN 1.605 nan 8.290 nan 0.000 0.576 71 G N 1.211 110.069 108.800 0.096 0.000 4.259 71 G HA2 0.323 4.284 3.960 0.001 0.000 0.193 71 G HA3 0.323 4.284 3.960 0.001 0.000 0.193 71 G C -0.079 174.873 174.900 0.086 0.000 1.373 71 G CA 0.512 45.664 45.100 0.086 0.000 1.011 71 G HN 1.292 nan 8.290 nan 0.000 0.408 72 N N -0.072 118.679 118.700 0.086 0.000 3.506 72 N HA 0.208 4.948 4.740 0.001 0.000 0.174 72 N C -1.601 173.937 175.510 0.046 0.000 1.488 72 N CA -0.245 52.844 53.050 0.066 0.000 0.834 72 N CB -0.110 38.407 38.487 0.049 0.000 1.677 72 N HN 0.155 nan 8.380 nan 0.000 0.654 73 L N 2.285 123.567 121.223 0.098 0.000 2.313 73 L HA 0.502 4.842 4.340 0.001 0.000 0.273 73 L C -0.034 176.876 176.870 0.067 0.000 1.028 73 L CA -0.399 54.515 54.840 0.123 0.000 0.871 73 L CB 1.191 43.416 42.059 0.276 0.000 1.242 73 L HN 0.352 nan 8.230 nan 0.000 0.434 74 T N 1.122 115.530 114.554 -0.243 0.000 2.922 74 T HA 0.377 4.727 4.350 0.001 0.000 0.285 74 T C -0.693 173.860 174.700 -0.245 0.000 1.005 74 T CA -0.215 61.658 62.100 -0.379 0.000 1.061 74 T CB 1.956 70.434 68.868 -0.650 0.000 1.007 74 T HN 0.229 nan 8.240 nan 0.000 0.502 75 Y N 0.839 120.974 120.300 -0.275 0.000 2.753 75 Y HA 0.614 5.165 4.550 0.001 0.000 0.324 75 Y C 0.076 176.036 175.900 0.101 0.000 1.147 75 Y CA -1.454 56.624 58.100 -0.036 0.000 1.173 75 Y CB 1.796 40.217 38.460 -0.066 0.000 1.361 75 Y HN 0.704 nan 8.280 nan 0.000 0.545 76 T N 1.697 115.878 114.554 -0.622 0.000 3.631 76 T HA 0.171 4.521 4.350 0.001 0.000 0.256 76 T C 0.726 175.064 174.700 -0.604 0.000 1.187 76 T CA -0.161 61.697 62.100 -0.403 0.000 1.667 76 T CB -0.330 68.465 68.868 -0.123 0.000 0.804 76 T HN 0.713 nan 8.240 nan 0.000 0.639 77 L N 0.999 121.879 121.223 -0.572 0.000 1.991 77 L HA -0.024 4.317 4.340 0.001 0.000 0.221 77 L C 1.148 178.149 176.870 0.219 0.000 1.079 77 L CA 2.287 57.025 54.840 -0.171 0.000 0.778 77 L CB -0.289 41.842 42.059 0.121 0.000 0.893 77 L HN 0.549 nan 8.230 nan 0.000 0.437 78 F N -0.940 118.939 119.950 -0.117 0.000 2.728 78 F HA 0.238 4.765 4.527 0.000 0.000 0.314 78 F C 1.474 177.224 175.800 -0.083 0.000 1.094 78 F CA -0.882 57.077 58.000 -0.069 0.000 1.217 78 F CB -0.686 38.296 39.000 -0.029 0.000 1.056 78 F HN 0.169 nan 8.300 nan 0.000 0.577 79 N N 0.641 119.369 118.700 0.047 0.000 2.255 79 N HA -0.101 4.640 4.740 0.001 0.000 0.260 79 N C 1.214 176.692 175.510 -0.052 0.000 1.288 79 N CA 0.152 53.197 53.050 -0.007 0.000 0.894 79 N CB 0.538 39.007 38.487 -0.030 0.000 1.033 79 N HN -0.019 nan 8.380 nan 0.000 0.477 80 E N 0.219 120.380 120.200 -0.066 0.000 2.026 80 E HA -0.114 4.236 4.350 0.001 0.000 0.206 80 E C -1.676 174.863 176.600 -0.101 0.000 1.028 80 E CA 1.310 57.663 56.400 -0.080 0.000 0.845 80 E CB -1.009 28.640 29.700 -0.085 0.000 0.772 80 E HN 0.508 nan 8.360 nan 0.000 0.462 81 P HA 0.202 nan 4.420 nan 0.000 0.279 81 P C -1.521 175.699 177.300 -0.133 0.000 1.318 81 P CA -0.013 63.008 63.100 -0.131 0.000 0.819 81 P CB 1.249 32.870 31.700 -0.131 0.000 0.927 82 A N 4.107 126.837 122.820 -0.151 0.000 2.513 82 A HA 0.373 4.694 4.320 0.001 0.000 0.274 82 A C 1.144 178.663 177.584 -0.107 0.000 1.115 82 A CA 0.399 52.342 52.037 -0.158 0.000 0.792 82 A CB -1.399 17.478 19.000 -0.205 0.000 1.053 82 A HN 0.903 nan 8.150 nan 0.000 0.515 83 A N 2.321 125.094 122.820 -0.079 0.000 2.917 83 A HA 0.054 4.374 4.320 0.001 0.000 0.286 83 A C 0.548 178.238 177.584 0.176 0.000 1.435 83 A CA 0.990 53.065 52.037 0.062 0.000 0.737 83 A CB -2.184 16.914 19.000 0.163 0.000 1.049 83 A HN 2.639 nan 8.150 nan 0.000 0.483 84 T N -0.889 113.723 114.554 0.097 0.000 2.985 84 T HA 0.543 4.893 4.350 0.001 0.000 0.315 84 T C -0.276 174.696 174.700 0.453 0.000 1.001 84 T CA -0.172 62.039 62.100 0.185 0.000 1.016 84 T CB 0.805 69.604 68.868 -0.115 0.000 0.993 84 T HN 1.732 nan 8.240 nan 0.000 0.454 85 L N 6.813 128.466 121.223 0.716 0.000 2.615 85 L HA 0.342 4.682 4.340 0.001 0.000 0.271 85 L C -0.549 176.579 176.870 0.431 0.000 1.183 85 L CA 0.338 55.506 54.840 0.547 0.000 0.933 85 L CB -1.022 41.187 42.059 0.251 0.000 1.199 85 L HN 0.744 nan 8.230 nan 0.000 0.487 86 Y N 4.031 124.472 120.300 0.235 0.000 2.630 86 Y HA 0.973 5.524 4.550 0.000 0.000 0.337 86 Y C 0.460 176.446 175.900 0.144 0.000 1.051 86 Y CA -0.262 57.931 58.100 0.155 0.000 1.121 86 Y CB 1.546 40.066 38.460 0.099 0.000 1.299 86 Y HN 0.827 nan 8.280 nan 0.000 0.498 87 G N 0.954 109.840 108.800 0.142 0.000 2.013 87 G HA2 0.093 4.054 3.960 0.001 0.000 0.076 87 G HA3 0.093 4.054 3.960 0.001 0.000 0.076 87 G C -1.505 173.447 174.900 0.087 0.000 1.053 87 G CA -0.382 44.731 45.100 0.023 0.000 1.230 87 G HN 0.765 nan 8.290 nan 0.000 0.431 88 Q N 0.050 119.883 119.800 0.055 0.000 2.331 88 Q HA 0.677 5.017 4.340 0.001 0.000 0.272 88 Q C -1.949 174.094 176.000 0.071 0.000 1.062 88 Q CA -0.678 55.167 55.803 0.070 0.000 0.806 88 Q CB 2.146 30.924 28.738 0.065 0.000 1.312 88 Q HN 0.919 nan 8.270 nan 0.000 0.431 89 L N 3.660 124.927 121.223 0.073 0.000 2.372 89 L HA 0.435 4.776 4.340 0.001 0.000 0.274 89 L C -0.193 176.721 176.870 0.074 0.000 0.988 89 L CA 0.183 55.066 54.840 0.071 0.000 0.833 89 L CB 1.495 43.591 42.059 0.062 0.000 1.236 89 L HN 0.560 nan 8.230 nan 0.000 0.410 90 D N 0.937 121.383 120.400 0.076 0.000 2.422 90 D HA 0.188 4.829 4.640 0.001 0.000 0.218 90 D C -0.175 176.179 176.300 0.090 0.000 1.047 90 D CA 0.946 54.996 54.000 0.083 0.000 0.885 90 D CB 0.824 41.668 40.800 0.074 0.000 1.035 90 D HN 0.565 nan 8.370 nan 0.000 0.502 91 S N 0.064 115.810 115.700 0.077 0.000 2.536 91 S HA 0.609 5.080 4.470 0.001 0.000 0.271 91 S C -1.257 173.375 174.600 0.054 0.000 1.134 91 S CA -0.943 57.302 58.200 0.075 0.000 0.897 91 S CB 2.230 65.455 63.200 0.042 0.000 1.094 91 S HN -0.118 nan 8.310 nan 0.000 0.473 92 L N 2.299 123.572 121.223 0.084 0.000 2.362 92 L HA 0.719 5.060 4.340 0.001 0.000 0.275 92 L C -0.407 176.407 176.870 -0.093 0.000 0.998 92 L CA -0.338 54.471 54.840 -0.051 0.000 0.820 92 L CB 1.760 43.808 42.059 -0.018 0.000 1.270 92 L HN 0.967 nan 8.230 nan 0.000 0.415 93 S N 3.250 118.749 115.700 -0.335 0.000 2.532 93 S HA 0.783 5.253 4.470 0.001 0.000 0.299 93 S C -0.853 173.486 174.600 -0.435 0.000 1.105 93 S CA -0.441 57.611 58.200 -0.246 0.000 1.018 93 S CB 1.532 64.647 63.200 -0.140 0.000 1.021 93 S HN 0.258 nan 8.310 nan 0.000 0.483 94 F N 1.087 120.978 119.950 -0.098 0.000 2.538 94 F HA 0.921 5.449 4.527 0.001 0.000 0.325 94 F C 0.966 176.811 175.800 0.076 0.000 1.066 94 F CA -0.153 57.812 58.000 -0.059 0.000 0.946 94 F CB 2.242 41.104 39.000 -0.231 0.000 1.199 94 F HN 0.892 nan 8.300 nan 0.000 0.473 95 G N 0.901 109.963 108.800 0.437 0.000 2.351 95 G HA2 0.224 4.184 3.960 0.001 0.000 0.279 95 G HA3 0.224 4.184 3.960 0.001 0.000 0.279 95 G C -2.387 172.698 174.900 0.310 0.000 1.297 95 G CA -0.970 44.335 45.100 0.341 0.000 0.886 95 G HN 0.393 nan 8.290 nan 0.000 0.493 96 D N 0.381 120.904 120.400 0.204 0.000 2.256 96 D HA 0.585 5.225 4.640 0.001 0.000 0.246 96 D C 0.547 176.907 176.300 0.100 0.000 1.042 96 D CA 1.060 55.153 54.000 0.155 0.000 0.841 96 D CB 1.432 42.307 40.800 0.126 0.000 1.223 96 D HN 1.873 nan 8.370 nan 0.000 0.470 97 G N 1.429 110.279 108.800 0.083 0.000 2.980 97 G HA2 -0.149 3.811 3.960 0.001 0.000 0.255 97 G HA3 -0.149 3.811 3.960 0.001 0.000 0.255 97 G C -0.666 174.258 174.900 0.040 0.000 1.020 97 G CA -0.790 44.340 45.100 0.050 0.000 1.230 97 G HN 0.339 nan 8.290 nan 0.000 0.580 98 L N 2.303 123.548 121.223 0.037 0.000 2.331 98 L HA 0.804 5.145 4.340 0.001 0.000 0.278 98 L C 0.743 177.639 176.870 0.043 0.000 1.106 98 L CA 0.540 55.400 54.840 0.033 0.000 0.824 98 L CB 1.317 43.379 42.059 0.004 0.000 1.142 98 L HN 1.189 nan 8.230 nan 0.000 0.443 99 S N 3.307 119.035 115.700 0.046 0.000 2.704 99 S HA 0.976 5.446 4.470 0.001 0.000 0.296 99 S C 0.115 174.705 174.600 -0.017 0.000 1.138 99 S CA -0.012 58.198 58.200 0.016 0.000 0.875 99 S CB 1.207 64.402 63.200 -0.009 0.000 1.151 99 S HN 1.752 nan 8.310 nan 0.000 0.500 100 G N 0.699 109.449 108.800 -0.084 0.000 2.552 100 G HA2 0.272 4.232 3.960 0.001 0.000 0.265 100 G HA3 0.272 4.232 3.960 0.001 0.000 0.265 100 G C 1.034 175.684 174.900 -0.417 0.000 1.234 100 G CA 1.028 46.008 45.100 -0.200 0.000 0.944 100 G HN 2.644 nan 8.290 nan 0.000 0.568 101 G N -1.725 106.632 108.800 -0.739 0.000 2.176 101 G HA2 -0.104 3.856 3.960 0.001 0.000 0.232 101 G HA3 -0.104 3.856 3.960 0.001 0.000 0.232 101 G C 0.548 175.169 174.900 -0.466 0.000 0.986 101 G CA 1.500 45.793 45.100 -1.346 0.000 0.643 101 G HN 1.228 nan 8.290 nan 0.000 0.522 102 D N -0.509 119.779 120.400 -0.186 0.000 2.928 102 D HA 0.216 4.857 4.640 0.001 0.000 0.265 102 D C 2.516 178.878 176.300 0.103 0.000 1.542 102 D CA 1.973 55.968 54.000 -0.009 0.000 1.133 102 D CB 0.049 40.831 40.800 -0.031 0.000 1.057 102 D HN 0.371 nan 8.370 nan 0.000 0.331 103 T N -1.575 113.016 114.554 0.062 0.000 3.105 103 T HA 0.312 4.662 4.350 0.001 0.000 0.253 103 T C 0.251 175.017 174.700 0.110 0.000 1.047 103 T CA -0.260 61.900 62.100 0.099 0.000 0.944 103 T CB -0.120 68.771 68.868 0.038 0.000 1.016 103 T HN 0.114 nan 8.240 nan 0.000 0.544 104 S N 0.475 116.183 115.700 0.014 0.000 2.599 104 S HA 0.724 5.195 4.470 0.001 0.000 0.287 104 S C -3.345 170.905 174.600 -0.584 0.000 1.105 104 S CA -1.922 56.194 58.200 -0.141 0.000 0.899 104 S CB 1.702 64.822 63.200 -0.135 0.000 1.100 104 S HN -0.072 nan 8.310 nan 0.000 0.482 105 P HA 0.103 nan 4.420 nan 0.000 0.268 105 P C -0.822 176.133 177.300 -0.574 0.000 1.208 105 P CA -0.012 62.448 63.100 -1.066 0.000 0.777 105 P CB -0.030 31.339 31.700 -0.553 0.000 0.875 106 Y N 0.648 120.689 120.300 -0.432 0.000 2.721 106 Y HA 0.163 4.713 4.550 0.000 0.000 0.329 106 Y C 1.378 177.157 175.900 -0.203 0.000 1.211 106 Y CA 0.956 58.905 58.100 -0.251 0.000 1.512 106 Y CB 0.238 38.563 38.460 -0.225 0.000 1.249 106 Y HN 0.238 nan 8.280 nan 0.000 0.549 107 S N 4.609 120.315 115.700 0.010 0.000 2.541 107 S HA 0.632 5.103 4.470 0.001 0.000 0.280 107 S C -1.032 173.564 174.600 -0.007 0.000 1.112 107 S CA -0.775 57.410 58.200 -0.026 0.000 0.925 107 S CB 0.659 63.826 63.200 -0.054 0.000 1.067 107 S HN 0.541 nan 8.310 nan 0.000 0.479 108 I N 4.365 124.927 120.570 -0.013 0.000 2.353 108 I HA 0.326 4.496 4.170 0.001 0.000 0.293 108 I C 1.568 177.688 176.117 0.006 0.000 0.992 108 I CA -0.415 60.888 61.300 0.005 0.000 1.268 108 I CB 1.651 39.656 38.000 0.010 0.000 1.387 108 I HN 0.808 nan 8.210 nan 0.000 0.478 109 Q N 4.278 124.089 119.800 0.018 0.000 2.119 109 Q HA -0.034 4.307 4.340 0.001 0.000 0.201 109 Q C -0.009 176.001 176.000 0.017 0.000 0.972 109 Q CA 1.246 57.057 55.803 0.013 0.000 0.847 109 Q CB 0.497 29.246 28.738 0.017 0.000 0.903 109 Q HN 0.549 nan 8.270 nan 0.000 0.433 110 V N 3.085 123.021 119.914 0.037 0.000 2.383 110 V HA 0.299 4.419 4.120 0.001 0.000 0.264 110 V C -2.436 173.696 176.094 0.063 0.000 1.001 110 V CA -1.476 60.851 62.300 0.045 0.000 0.828 110 V CB 1.067 32.928 31.823 0.062 0.000 1.069 110 V HN 0.164 nan 8.190 nan 0.000 0.451 111 P HA 0.258 nan 4.420 nan 0.000 0.271 111 P C -0.045 177.272 177.300 0.028 0.000 1.216 111 P CA 0.120 63.229 63.100 0.015 0.000 0.776 111 P CB 1.325 33.004 31.700 -0.035 0.000 0.881 112 D N 0.816 121.214 120.400 -0.004 0.000 2.652 112 D HA 0.129 4.769 4.640 0.001 0.000 0.261 112 D C 0.161 176.207 176.300 -0.425 0.000 1.024 112 D CA 1.022 54.953 54.000 -0.115 0.000 0.958 112 D CB 0.247 40.830 40.800 -0.362 0.000 1.113 112 D HN 0.085 nan 8.370 nan 0.000 0.471 113 V N -0.502 119.095 119.914 -0.528 0.000 3.048 113 V HA 0.521 4.641 4.120 0.001 0.000 0.303 113 V C -1.401 174.463 176.094 -0.382 0.000 1.214 113 V CA -0.623 61.245 62.300 -0.721 0.000 0.984 113 V CB 2.372 33.358 31.823 -1.395 0.000 1.054 113 V HN 0.068 nan 8.190 nan 0.000 0.430 114 S N 3.563 118.979 115.700 -0.473 0.000 2.603 114 S HA 0.769 5.239 4.470 0.001 0.000 0.274 114 S C -1.676 172.658 174.600 -0.443 0.000 1.168 114 S CA -0.336 57.679 58.200 -0.308 0.000 0.963 114 S CB 0.775 63.859 63.200 -0.193 0.000 1.078 114 S HN 0.409 nan 8.310 nan 0.000 0.477 115 F N 2.477 122.436 119.950 0.015 0.000 2.458 115 F HA 0.734 5.261 4.527 0.001 0.000 0.336 115 F C 1.006 176.763 175.800 -0.071 0.000 1.114 115 F CA -0.458 57.513 58.000 -0.049 0.000 0.987 115 F CB 2.127 41.182 39.000 0.091 0.000 1.130 115 F HN 0.663 nan 8.300 nan 0.000 0.458 116 G N -0.033 108.762 108.800 -0.008 0.000 2.533 116 G HA2 0.501 4.462 3.960 0.001 0.000 0.304 116 G HA3 0.501 4.462 3.960 0.001 0.000 0.304 116 G C 0.133 175.062 174.900 0.048 0.000 1.263 116 G CA -0.680 44.429 45.100 0.015 0.000 0.964 116 G HN 1.169 nan 8.290 nan 0.000 0.479 117 G N -0.321 108.545 108.800 0.111 0.000 2.291 117 G HA2 -0.192 3.768 3.960 0.001 0.000 0.271 117 G HA3 -0.192 3.768 3.960 0.001 0.000 0.271 117 G C 0.858 175.909 174.900 0.251 0.000 1.099 117 G CA 0.240 45.439 45.100 0.165 0.000 0.919 117 G HN 0.584 nan 8.290 nan 0.000 0.496 118 L N -0.423 120.923 121.223 0.205 0.000 2.131 118 L HA 0.064 4.405 4.340 0.001 0.000 0.206 118 L C 1.680 178.623 176.870 0.121 0.000 1.087 118 L CA 1.462 56.414 54.840 0.187 0.000 0.767 118 L CB -0.610 41.528 42.059 0.132 0.000 0.917 118 L HN 0.659 nan 8.230 nan 0.000 0.441 119 N N 0.394 119.158 118.700 0.106 0.000 2.714 119 N HA -0.217 4.524 4.740 0.001 0.000 0.253 119 N C -0.893 174.656 175.510 0.064 0.000 1.024 119 N CA 0.274 53.373 53.050 0.082 0.000 0.726 119 N CB -1.121 37.416 38.487 0.082 0.000 0.908 119 N HN 0.236 nan 8.380 nan 0.000 0.542 120 L N 0.661 121.921 121.223 0.063 0.000 2.294 120 L HA 0.467 4.807 4.340 0.001 0.000 0.283 120 L C -0.176 176.733 176.870 0.064 0.000 1.015 120 L CA -0.704 54.168 54.840 0.053 0.000 0.831 120 L CB 1.741 43.825 42.059 0.041 0.000 1.217 120 L HN 0.118 nan 8.230 nan 0.000 0.420 121 S N 1.359 117.098 115.700 0.065 0.000 2.449 121 S HA 0.668 5.138 4.470 0.001 0.000 0.310 121 S C -0.245 174.409 174.600 0.089 0.000 1.096 121 S CA -0.823 57.426 58.200 0.081 0.000 1.095 121 S CB 1.635 64.880 63.200 0.075 0.000 1.007 121 S HN 0.602 nan 8.310 nan 0.000 0.474 122 S N 3.045 118.818 115.700 0.122 0.000 2.532 122 S HA 0.680 5.151 4.470 0.001 0.000 0.299 122 S C -0.484 174.229 174.600 0.188 0.000 1.105 122 S CA -1.005 57.275 58.200 0.133 0.000 1.018 122 S CB 0.463 63.748 63.200 0.142 0.000 1.021 122 S HN 0.585 nan 8.310 nan 0.000 0.483 123 L N 3.001 124.296 121.223 0.121 0.000 2.360 123 L HA 0.417 4.757 4.340 0.001 0.000 0.271 123 L C 1.947 178.779 176.870 -0.064 0.000 1.057 123 L CA -1.002 53.890 54.840 0.087 0.000 0.803 123 L CB 0.906 42.985 42.059 0.033 0.000 1.207 123 L HN 0.896 nan 8.230 nan 0.000 0.445 124 Q N 1.353 120.912 119.800 -0.401 0.000 2.437 124 Q HA -0.135 4.206 4.340 0.001 0.000 0.210 124 Q C 1.625 177.461 176.000 -0.273 0.000 0.972 124 Q CA 1.185 56.639 55.803 -0.582 0.000 0.903 124 Q CB -0.128 27.849 28.738 -1.269 0.000 0.967 124 Q HN 0.813 nan 8.270 nan 0.000 0.486 125 A N 1.758 124.469 122.820 -0.182 0.000 1.865 125 A HA -0.186 4.134 4.320 0.001 0.000 0.217 125 A C 1.130 178.666 177.584 -0.079 0.000 1.191 125 A CA 0.951 52.921 52.037 -0.112 0.000 0.623 125 A CB -0.517 18.437 19.000 -0.077 0.000 0.826 125 A HN 0.526 nan 8.150 nan 0.000 0.444 126 Q N 0.455 120.225 119.800 -0.049 0.000 2.244 126 Q HA 0.356 4.696 4.340 0.001 0.000 0.276 126 Q C 0.765 176.749 176.000 -0.026 0.000 1.122 126 Q CA -0.111 55.680 55.803 -0.019 0.000 0.920 126 Q CB 0.520 29.266 28.738 0.013 0.000 1.186 126 Q HN 0.569 nan 8.270 nan 0.000 0.393 127 G N 0.727 109.504 108.800 -0.038 0.000 2.485 127 G HA2 -0.140 3.820 3.960 0.001 0.000 0.260 127 G HA3 -0.140 3.820 3.960 0.001 0.000 0.260 127 G C 0.575 175.418 174.900 -0.096 0.000 1.459 127 G CA -0.252 44.806 45.100 -0.069 0.000 1.060 127 G HN 0.944 nan 8.290 nan 0.000 0.546 128 H N 0.041 118.864 119.070 -0.412 0.000 2.509 128 H HA -0.171 4.386 4.556 0.001 0.000 0.297 128 H C -0.203 174.991 175.328 -0.223 0.000 1.090 128 H CA 1.584 57.206 56.048 -0.710 0.000 1.168 128 H CB -0.916 28.541 29.762 -0.508 0.000 1.331 128 H HN 0.506 nan 8.280 nan 0.000 0.595 129 D N -2.037 118.411 120.400 0.080 0.000 2.739 129 D HA 0.362 5.002 4.640 0.001 0.000 0.335 129 D C 1.217 177.562 176.300 0.074 0.000 1.216 129 D CA -0.117 53.932 54.000 0.081 0.000 0.808 129 D CB 0.620 41.471 40.800 0.084 0.000 1.121 129 D HN 0.180 nan 8.370 nan 0.000 0.499 130 G N -0.198 108.661 108.800 0.098 0.000 2.632 130 G HA2 0.230 4.190 3.960 0.001 0.000 0.220 130 G HA3 0.230 4.190 3.960 0.001 0.000 0.220 130 G C 0.799 175.755 174.900 0.094 0.000 1.439 130 G CA 1.029 46.185 45.100 0.095 0.000 0.934 130 G HN 0.513 nan 8.290 nan 0.000 0.536 131 V N -1.395 118.588 119.914 0.116 0.000 4.033 131 V HA -0.018 4.103 4.120 0.001 0.000 0.166 131 V C 2.438 178.583 176.094 0.085 0.000 1.446 131 V CA 1.366 63.716 62.300 0.083 0.000 1.045 131 V CB -0.149 31.706 31.823 0.055 0.000 1.088 131 V HN 0.700 nan 8.190 nan 0.000 0.585 132 V N 0.282 120.257 119.914 0.102 0.000 2.490 132 V HA -0.202 3.919 4.120 0.001 0.000 0.250 132 V C 2.356 178.512 176.094 0.105 0.000 1.061 132 V CA 2.812 65.165 62.300 0.089 0.000 1.064 132 V CB -1.360 30.522 31.823 0.098 0.000 0.670 132 V HN 0.880 nan 8.190 nan 0.000 0.461 133 H N 0.366 119.485 119.070 0.081 0.000 2.321 133 H HA -0.160 4.396 4.556 0.001 0.000 0.300 133 H C 2.301 177.679 175.328 0.083 0.000 1.087 133 H CA 2.541 58.641 56.048 0.087 0.000 1.319 133 H CB -0.082 29.733 29.762 0.089 0.000 1.379 133 H HN 0.570 nan 8.280 nan 0.000 0.501 134 Q N 0.001 119.845 119.800 0.072 0.000 2.124 134 Q HA -0.091 4.250 4.340 0.001 0.000 0.202 134 Q C 2.664 178.652 176.000 -0.020 0.000 0.977 134 Q CA 1.406 57.225 55.803 0.026 0.000 0.850 134 Q CB 0.258 29.035 28.738 0.065 0.000 0.901 134 Q HN 0.280 nan 8.270 nan 0.000 0.429 135 V N -0.120 119.778 119.914 -0.026 0.000 2.221 135 V HA -0.245 3.875 4.120 0.001 0.000 0.242 135 V C 2.229 178.261 176.094 -0.104 0.000 1.041 135 V CA 1.587 63.848 62.300 -0.066 0.000 0.995 135 V CB -0.585 31.201 31.823 -0.062 0.000 0.635 135 V HN 0.172 nan 8.190 nan 0.000 0.448 136 V N -0.927 118.943 119.914 -0.074 0.000 2.255 136 V HA -0.322 3.798 4.120 0.001 0.000 0.247 136 V C 2.244 178.332 176.094 -0.009 0.000 1.051 136 V CA 2.648 64.930 62.300 -0.029 0.000 1.018 136 V CB -0.824 31.017 31.823 0.031 0.000 0.641 136 V HN 0.655 nan 8.190 nan 0.000 0.445 137 Y N 1.746 121.912 120.300 -0.224 0.000 2.181 137 Y HA -0.119 4.432 4.550 0.001 0.000 0.288 137 Y C 2.321 178.171 175.900 -0.083 0.000 1.146 137 Y CA 1.499 59.465 58.100 -0.224 0.000 1.164 137 Y CB -0.908 37.251 38.460 -0.503 0.000 0.982 137 Y HN 0.199 nan 8.280 nan 0.000 0.515 138 G N 0.485 109.246 108.800 -0.065 0.000 2.491 138 G HA2 -0.298 3.662 3.960 0.001 0.000 0.218 138 G HA3 -0.298 3.662 3.960 0.001 0.000 0.218 138 G C 1.719 176.569 174.900 -0.083 0.000 1.180 138 G CA 1.453 46.510 45.100 -0.071 0.000 0.774 138 G HN 0.460 nan 8.290 nan 0.000 0.562 139 L N -0.274 120.876 121.223 -0.121 0.000 2.083 139 L HA -0.054 4.286 4.340 0.001 0.000 0.209 139 L C 3.037 179.977 176.870 0.116 0.000 1.083 139 L CA 1.053 55.817 54.840 -0.127 0.000 0.752 139 L CB -0.326 41.267 42.059 -0.778 0.000 0.899 139 L HN 0.250 nan 8.230 nan 0.000 0.433 140 M N -1.190 118.498 119.600 0.147 0.000 2.460 140 M HA -0.118 4.362 4.480 0.001 0.000 0.263 140 M C 1.627 178.027 176.300 0.167 0.000 1.071 140 M CA 1.172 56.636 55.300 0.274 0.000 1.096 140 M CB -0.092 32.562 32.600 0.090 0.000 1.408 140 M HN 0.101 nan 8.290 nan 0.000 0.463 141 S N -0.823 114.865 115.700 -0.021 0.000 2.539 141 S HA 0.345 4.815 4.470 0.001 0.000 0.221 141 S C 1.249 175.890 174.600 0.068 0.000 0.987 141 S CA 0.316 58.499 58.200 -0.028 0.000 0.929 141 S CB 0.651 63.750 63.200 -0.169 0.000 0.832 141 S HN 0.672 nan 8.310 nan 0.000 0.492 142 G N 2.386 111.271 108.800 0.142 0.000 2.137 142 G HA2 -0.212 3.748 3.960 0.001 0.000 0.237 142 G HA3 -0.212 3.748 3.960 0.001 0.000 0.237 142 G C -0.426 174.525 174.900 0.085 0.000 1.002 142 G CA 0.108 45.283 45.100 0.126 0.000 0.702 142 G HN 0.491 nan 8.290 nan 0.000 0.515 143 D N 0.696 121.135 120.400 0.066 0.000 2.461 143 D HA 0.475 5.115 4.640 0.001 0.000 0.240 143 D C 1.632 177.943 176.300 0.019 0.000 1.094 143 D CA 0.278 54.299 54.000 0.035 0.000 0.868 143 D CB 0.650 41.461 40.800 0.019 0.000 1.062 143 D HN 0.190 nan 8.370 nan 0.000 0.530 144 T N -0.010 114.556 114.554 0.019 0.000 3.129 144 T HA 0.133 4.484 4.350 0.001 0.000 0.251 144 T C 1.916 176.593 174.700 -0.038 0.000 1.117 144 T CA 0.402 62.486 62.100 -0.028 0.000 1.034 144 T CB 0.270 69.114 68.868 -0.041 0.000 0.968 144 T HN 0.292 nan 8.240 nan 0.000 0.526 145 G N 2.264 111.056 108.800 -0.013 0.000 2.649 145 G HA2 -0.254 3.707 3.960 0.001 0.000 0.220 145 G HA3 -0.254 3.707 3.960 0.001 0.000 0.220 145 G C 1.844 176.724 174.900 -0.033 0.000 1.189 145 G CA 1.216 46.307 45.100 -0.014 0.000 0.777 145 G HN 0.745 nan 8.290 nan 0.000 0.602 146 A N 0.059 122.859 122.820 -0.033 0.000 1.933 146 A HA 0.113 4.434 4.320 0.001 0.000 0.218 146 A C 2.371 179.915 177.584 -0.067 0.000 1.175 146 A CA 1.533 53.547 52.037 -0.038 0.000 0.628 146 A CB -0.375 18.610 19.000 -0.024 0.000 0.814 146 A HN 0.411 nan 8.150 nan 0.000 0.444 147 L N -0.563 120.604 121.223 -0.094 0.000 2.141 147 L HA -0.135 4.206 4.340 0.001 0.000 0.209 147 L C 2.180 178.958 176.870 -0.154 0.000 1.094 147 L CA 2.041 56.800 54.840 -0.136 0.000 0.763 147 L CB -0.519 41.437 42.059 -0.171 0.000 0.908 147 L HN 0.526 nan 8.230 nan 0.000 0.437 148 E N -0.941 119.187 120.200 -0.120 0.000 2.112 148 E HA -0.147 4.204 4.350 0.001 0.000 0.190 148 E C 1.913 178.450 176.600 -0.104 0.000 0.979 148 E CA 1.482 57.815 56.400 -0.113 0.000 0.814 148 E CB 0.139 29.803 29.700 -0.059 0.000 0.762 148 E HN 0.455 nan 8.360 nan 0.000 0.460 149 T N 0.857 115.362 114.554 -0.081 0.000 2.674 149 T HA -0.193 4.157 4.350 0.001 0.000 0.265 149 T C 1.997 176.648 174.700 -0.082 0.000 1.039 149 T CA 1.359 63.417 62.100 -0.071 0.000 1.150 149 T CB -0.286 68.552 68.868 -0.049 0.000 0.864 149 T HN 0.241 nan 8.240 nan 0.000 0.427 150 A N 0.943 123.711 122.820 -0.086 0.000 1.940 150 A HA -0.032 4.289 4.320 0.001 0.000 0.219 150 A C 2.321 179.825 177.584 -0.134 0.000 1.176 150 A CA 1.312 53.294 52.037 -0.091 0.000 0.631 150 A CB -0.877 18.075 19.000 -0.080 0.000 0.814 150 A HN 0.479 nan 8.150 nan 0.000 0.446 151 L N -0.609 120.508 121.223 -0.176 0.000 2.056 151 L HA -0.180 4.160 4.340 0.001 0.000 0.207 151 L C 2.330 179.070 176.870 -0.217 0.000 1.078 151 L CA 1.139 55.832 54.840 -0.244 0.000 0.749 151 L CB -0.522 41.358 42.059 -0.299 0.000 0.901 151 L HN 0.343 nan 8.230 nan 0.000 0.433 152 N N 0.346 118.953 118.700 -0.155 0.000 2.149 152 N HA -0.153 4.587 4.740 0.001 0.000 0.188 152 N C 1.778 177.224 175.510 -0.107 0.000 1.019 152 N CA 1.439 54.416 53.050 -0.121 0.000 0.857 152 N CB -0.643 37.788 38.487 -0.093 0.000 0.997 152 N HN 0.361 nan 8.380 nan 0.000 0.426 153 G N 1.247 109.986 108.800 -0.102 0.000 2.514 153 G HA2 -0.219 3.741 3.960 0.001 0.000 0.217 153 G HA3 -0.219 3.741 3.960 0.001 0.000 0.217 153 G C 1.603 176.446 174.900 -0.095 0.000 1.198 153 G CA 0.804 45.854 45.100 -0.083 0.000 0.780 153 G HN 0.326 nan 8.290 nan 0.000 0.565 154 I N 0.133 120.609 120.570 -0.156 0.000 2.286 154 I HA -0.080 4.091 4.170 0.001 0.000 0.248 154 I C 2.587 178.594 176.117 -0.185 0.000 1.115 154 I CA 0.669 61.840 61.300 -0.214 0.000 1.392 154 I CB -0.105 37.628 38.000 -0.445 0.000 1.065 154 I HN 0.114 nan 8.210 nan 0.000 0.418 155 L N 0.391 121.483 121.223 -0.218 0.000 2.307 155 L HA -0.096 4.245 4.340 0.001 0.000 0.211 155 L C 2.272 179.162 176.870 0.034 0.000 1.099 155 L CA 0.662 55.417 54.840 -0.143 0.000 0.816 155 L CB -0.424 41.519 42.059 -0.193 0.000 0.952 155 L HN 0.403 nan 8.230 nan 0.000 0.455 156 D N -0.519 119.875 120.400 -0.010 0.000 2.269 156 D HA -0.204 4.436 4.640 0.001 0.000 0.208 156 D C 1.000 177.304 176.300 0.007 0.000 0.963 156 D CA 0.937 54.936 54.000 -0.002 0.000 0.864 156 D CB -0.074 40.708 40.800 -0.029 0.000 0.936 156 D HN 0.290 nan 8.370 nan 0.000 0.505 157 D N -0.481 119.921 120.400 0.003 0.000 2.263 157 D HA -0.148 4.492 4.640 0.001 0.000 0.208 157 D C 0.717 176.926 176.300 -0.151 0.000 0.971 157 D CA 0.856 54.806 54.000 -0.084 0.000 0.867 157 D CB -0.261 40.451 40.800 -0.146 0.000 0.929 157 D HN 0.390 nan 8.370 nan 0.000 0.492 158 Y N -0.544 119.728 120.300 -0.047 0.000 2.457 158 Y HA 0.314 4.865 4.550 0.001 0.000 0.263 158 Y C 1.680 177.571 175.900 -0.015 0.000 1.164 158 Y CA -0.033 58.057 58.100 -0.017 0.000 1.274 158 Y CB 0.238 38.699 38.460 0.001 0.000 1.097 158 Y HN -0.059 nan 8.280 nan 0.000 0.523 159 G N 0.904 109.758 108.800 0.091 0.000 2.225 159 G HA2 -0.253 3.708 3.960 0.001 0.000 0.264 159 G HA3 -0.253 3.708 3.960 0.001 0.000 0.264 159 G C -0.362 174.566 174.900 0.047 0.000 1.060 159 G CA 0.386 45.515 45.100 0.048 0.000 0.833 159 G HN 0.327 nan 8.290 nan 0.000 0.498 160 L N -1.085 120.165 121.223 0.046 0.000 2.251 160 L HA 0.920 5.260 4.340 0.001 0.000 0.244 160 L C 0.560 177.415 176.870 -0.026 0.000 1.095 160 L CA -0.479 54.367 54.840 0.009 0.000 0.910 160 L CB 2.154 44.218 42.059 0.010 0.000 1.516 160 L HN 0.600 nan 8.230 nan 0.000 0.429 161 S N -1.739 113.931 115.700 -0.050 0.000 2.688 161 S HA 0.291 4.762 4.470 0.001 0.000 0.275 161 S C 0.325 174.872 174.600 -0.088 0.000 1.175 161 S CA -0.097 58.059 58.200 -0.074 0.000 0.818 161 S CB 1.121 64.280 63.200 -0.069 0.000 1.157 161 S HN 0.570 nan 8.310 nan 0.000 0.482 162 V N -0.942 118.915 119.914 -0.096 0.000 2.913 162 V HA 0.045 4.165 4.120 0.001 0.000 0.260 162 V C 1.122 177.186 176.094 -0.051 0.000 1.098 162 V CA 1.915 64.163 62.300 -0.087 0.000 1.121 162 V CB -1.640 30.142 31.823 -0.068 0.000 0.714 162 V HN 0.764 nan 8.190 nan 0.000 0.487 163 N N 0.816 119.479 118.700 -0.062 0.000 2.449 163 N HA 0.096 4.836 4.740 0.001 0.000 0.191 163 N C 0.176 175.667 175.510 -0.032 0.000 1.161 163 N CA 0.377 53.402 53.050 -0.042 0.000 0.863 163 N CB 0.068 38.502 38.487 -0.088 0.000 0.980 163 N HN 0.640 nan 8.380 nan 0.000 0.458 164 S N -0.725 114.942 115.700 -0.055 0.000 2.654 164 S HA 0.322 4.792 4.470 0.001 0.000 0.283 164 S C 0.518 175.063 174.600 -0.091 0.000 1.180 164 S CA -1.064 57.104 58.200 -0.053 0.000 1.021 164 S CB 1.378 64.548 63.200 -0.049 0.000 1.018 164 S HN 0.263 nan 8.310 nan 0.000 0.532 165 T N -0.745 113.780 114.554 -0.049 0.000 2.748 165 T HA 0.296 4.646 4.350 0.001 0.000 0.304 165 T C 0.644 175.262 174.700 -0.137 0.000 1.041 165 T CA -0.269 61.808 62.100 -0.038 0.000 1.033 165 T CB -0.097 68.802 68.868 0.052 0.000 0.995 165 T HN 0.382 nan 8.240 nan 0.000 0.536 166 F N 0.476 120.334 119.950 -0.152 0.000 2.128 166 F HA 0.012 4.539 4.527 0.001 0.000 0.295 166 F C 2.490 178.110 175.800 -0.299 0.000 1.100 166 F CA 1.319 59.070 58.000 -0.416 0.000 1.260 166 F CB -0.320 38.078 39.000 -1.004 0.000 1.009 166 F HN 0.553 nan 8.300 nan 0.000 0.476 167 D N 0.108 120.535 120.400 0.046 0.000 2.133 167 D HA -0.241 4.400 4.640 0.001 0.000 0.192 167 D C 2.151 178.518 176.300 0.112 0.000 1.001 167 D CA 1.443 55.547 54.000 0.173 0.000 0.844 167 D CB -0.569 40.328 40.800 0.162 0.000 0.944 167 D HN 0.385 nan 8.370 nan 0.000 0.447 168 Q N -0.025 119.811 119.800 0.061 0.000 2.061 168 Q HA -0.112 4.228 4.340 0.001 0.000 0.204 168 Q C 2.410 178.435 176.000 0.042 0.000 0.984 168 Q CA 0.951 56.781 55.803 0.045 0.000 0.846 168 Q CB 0.018 28.768 28.738 0.020 0.000 0.902 168 Q HN 0.165 nan 8.270 nan 0.000 0.421 169 V N 0.733 120.656 119.914 0.016 0.000 2.515 169 V HA -0.263 3.857 4.120 0.001 0.000 0.250 169 V C 2.195 178.329 176.094 0.066 0.000 1.058 169 V CA 1.606 63.923 62.300 0.028 0.000 1.064 169 V CB -0.931 30.907 31.823 0.025 0.000 0.675 169 V HN 0.384 nan 8.190 nan 0.000 0.461 170 A N 0.306 123.193 122.820 0.112 0.000 1.858 170 A HA -0.151 4.170 4.320 0.001 0.000 0.216 170 A C 2.487 180.131 177.584 0.100 0.000 1.190 170 A CA 2.178 54.299 52.037 0.141 0.000 0.617 170 A CB -0.931 18.217 19.000 0.247 0.000 0.827 170 A HN 0.562 nan 8.150 nan 0.000 0.443 171 A N -0.077 122.801 122.820 0.097 0.000 1.892 171 A HA 0.066 4.387 4.320 0.001 0.000 0.218 171 A C 2.420 180.062 177.584 0.096 0.000 1.188 171 A CA 2.378 54.467 52.037 0.086 0.000 0.631 171 A CB -1.107 17.939 19.000 0.078 0.000 0.822 171 A HN 1.255 nan 8.150 nan 0.000 0.447 172 A N -0.657 122.226 122.820 0.103 0.000 2.248 172 A HA 0.255 4.575 4.320 0.001 0.000 0.210 172 A C 1.206 178.917 177.584 0.210 0.000 1.174 172 A CA 1.407 53.542 52.037 0.164 0.000 0.750 172 A CB -0.982 18.124 19.000 0.177 0.000 0.780 172 A HN 0.774 nan 8.150 nan 0.000 0.478 173 T N -4.051 110.578 114.554 0.126 0.000 2.792 173 T HA 0.792 5.142 4.350 0.001 0.000 0.280 173 T C -0.114 174.651 174.700 0.109 0.000 0.990 173 T CA -0.009 62.176 62.100 0.143 0.000 0.960 173 T CB 1.684 70.588 68.868 0.061 0.000 0.939 173 T HN 0.907 nan 8.240 nan 0.000 0.439 174 A N 2.452 125.342 122.820 0.116 0.000 1.775 174 A HA 0.958 5.278 4.320 0.001 0.000 0.152 174 A C -0.300 177.325 177.584 0.069 0.000 1.560 174 A CA 0.319 52.403 52.037 0.078 0.000 2.842 174 A CB -0.248 18.796 19.000 0.073 0.000 3.010 174 A HN 2.171 nan 8.150 nan 0.000 1.290 175 V N 0.000 119.953 119.914 0.064 0.000 2.409 175 V HA 0.000 4.120 4.120 0.001 0.000 0.244 175 V CA 0.000 nan 62.300 nan 0.000 1.235 175 V CB 0.000 nan 31.823 nan 0.000 1.184 175 V HN 0.000 nan 8.190 nan 0.000 0.556