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 1vqk_1_M DATA FIRST_RESID 1 DATA SEQUENCE ARSAYSYIRD AWENPGDGQL AELQWQRQQE WRNEGAVERI ERPTRLDKAR DATA SEQUENCE SQGYKAKQGV IVARVSVRKG SARKRRHKAG RRSKRQGVTR ITRRKDIQRV DATA SEQUENCE AEERASRTFP NLRVLNSYSV GQDGRQKWHE VILIDPNHPA IQNDDDLSWI DATA SEQUENCE CADDQADRVF RGLTGAGRRN RGLSGKGKGS EKTRPSLRSN GGKA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.625 177.584 0.069 0.000 1.274 1 A CA 0.000 52.068 52.037 0.051 0.000 0.836 1 A CB 0.000 19.031 19.000 0.052 0.000 0.831 2 R N 0.934 121.487 120.500 0.089 0.000 2.570 2 R HA 0.379 4.719 4.340 0.000 0.000 0.277 2 R C 0.774 177.176 176.300 0.170 0.000 1.039 2 R CA 0.674 56.842 56.100 0.113 0.000 1.065 2 R CB 0.525 30.893 30.300 0.113 0.000 0.964 2 R HN 0.895 nan 8.270 nan 0.000 0.428 3 S N 1.533 117.334 115.700 0.168 0.000 2.614 3 S HA 0.217 4.687 4.470 0.000 0.000 0.265 3 S C 1.220 175.944 174.600 0.208 0.000 1.303 3 S CA -0.337 57.968 58.200 0.175 0.000 1.000 3 S CB 1.733 65.102 63.200 0.282 0.000 0.935 3 S HN 0.681 nan 8.310 nan 0.000 0.551 4 A N 0.851 123.665 122.820 -0.009 0.000 1.969 4 A HA 0.048 4.368 4.320 0.000 0.000 0.218 4 A C 1.745 179.369 177.584 0.066 0.000 1.169 4 A CA 1.044 53.050 52.037 -0.051 0.000 0.635 4 A CB -1.292 17.526 19.000 -0.304 0.000 0.810 4 A HN 0.922 nan 8.150 nan 0.000 0.445 5 Y N 1.383 121.772 120.300 0.149 0.000 2.165 5 Y HA -0.273 4.277 4.550 0.000 0.000 0.286 5 Y C 3.079 179.047 175.900 0.113 0.000 1.155 5 Y CA 1.575 59.739 58.100 0.106 0.000 1.164 5 Y CB -0.525 37.969 38.460 0.057 0.000 0.978 5 Y HN 0.483 nan 8.280 nan 0.000 0.513 6 S N -0.636 115.218 115.700 0.257 0.000 2.420 6 S HA -0.279 4.191 4.470 0.000 0.000 0.237 6 S C 1.571 176.176 174.600 0.009 0.000 1.023 6 S CA 1.470 59.719 58.200 0.082 0.000 0.991 6 S CB -1.063 62.120 63.200 -0.027 0.000 0.792 6 S HN 0.507 nan 8.310 nan 0.000 0.488 7 Y N 1.491 121.830 120.300 0.066 0.000 2.314 7 Y HA 0.220 4.770 4.550 0.000 0.000 0.293 7 Y C 2.260 178.212 175.900 0.088 0.000 1.129 7 Y CA 0.517 58.649 58.100 0.054 0.000 1.201 7 Y CB -0.422 38.052 38.460 0.023 0.000 0.999 7 Y HN 0.260 nan 8.280 nan 0.000 0.541 8 I N -0.500 120.227 120.570 0.261 0.000 2.286 8 I HA -0.267 3.903 4.170 0.000 0.000 0.245 8 I C 2.613 178.892 176.117 0.269 0.000 1.104 8 I CA 1.194 62.649 61.300 0.258 0.000 1.397 8 I CB -0.350 37.779 38.000 0.214 0.000 1.072 8 I HN 0.073 nan 8.210 nan 0.000 0.417 9 R N 1.127 121.733 120.500 0.177 0.000 2.082 9 R HA -0.258 4.082 4.340 0.000 0.000 0.234 9 R C 2.219 178.604 176.300 0.141 0.000 1.136 9 R CA 2.259 58.439 56.100 0.135 0.000 0.935 9 R CB -0.406 29.936 30.300 0.069 0.000 0.842 9 R HN 0.306 nan 8.270 nan 0.000 0.430 10 D N -0.381 120.062 120.400 0.072 0.000 2.221 10 D HA -0.146 4.494 4.640 0.000 0.000 0.204 10 D C 1.536 177.870 176.300 0.055 0.000 0.982 10 D CA 1.274 55.292 54.000 0.030 0.000 0.857 10 D CB 0.109 40.874 40.800 -0.059 0.000 0.934 10 D HN 0.445 nan 8.370 nan 0.000 0.475 11 A N -0.100 122.778 122.820 0.097 0.000 1.898 11 A HA -0.153 4.167 4.320 0.000 0.000 0.216 11 A C 1.814 179.369 177.584 -0.049 0.000 1.181 11 A CA 0.781 52.834 52.037 0.028 0.000 0.620 11 A CB -1.224 17.808 19.000 0.053 0.000 0.819 11 A HN 0.335 nan 8.150 nan 0.000 0.442 12 W N 0.838 122.151 121.300 0.023 0.000 3.077 12 W HA 0.117 4.777 4.660 -0.000 0.000 0.245 12 W C 1.703 178.236 176.519 0.023 0.000 1.316 12 W CA 0.736 58.096 57.345 0.026 0.000 1.537 12 W CB 0.022 29.495 29.460 0.023 0.000 1.131 12 W HN 0.490 nan 8.180 nan 0.000 0.695 13 E N -0.284 120.000 120.200 0.140 0.000 2.358 13 E HA -0.052 4.298 4.350 0.000 0.000 0.195 13 E C 0.340 176.968 176.600 0.047 0.000 1.010 13 E CA 0.613 57.071 56.400 0.096 0.000 0.856 13 E CB -0.037 29.698 29.700 0.059 0.000 0.795 13 E HN 0.156 nan 8.360 nan 0.000 0.504 14 N N 0.647 119.343 118.700 -0.007 0.000 2.711 14 N HA 0.080 4.820 4.740 0.000 0.000 0.263 14 N C -2.281 173.153 175.510 -0.126 0.000 1.667 14 N CA -0.774 52.251 53.050 -0.043 0.000 0.785 14 N CB 1.302 39.766 38.487 -0.038 0.000 1.231 14 N HN 0.016 nan 8.380 nan 0.000 0.503 15 P HA -0.096 nan 4.420 nan 0.000 0.227 15 P C 1.116 178.282 177.300 -0.224 0.000 1.145 15 P CA 0.941 63.826 63.100 -0.358 0.000 0.769 15 P CB 0.188 31.674 31.700 -0.356 0.000 0.769 16 G N -1.350 107.378 108.800 -0.121 0.000 3.088 16 G HA2 0.043 4.003 3.960 0.000 0.000 0.217 16 G HA3 0.043 4.003 3.960 0.000 0.000 0.217 16 G C 0.061 174.912 174.900 -0.081 0.000 1.159 16 G CA -0.056 44.996 45.100 -0.080 0.000 0.760 16 G HN 0.200 nan 8.290 nan 0.000 0.550 17 D N -0.670 119.671 120.400 -0.098 0.000 2.423 17 D HA 0.517 5.157 4.640 0.000 0.000 0.235 17 D C 0.920 177.163 176.300 -0.095 0.000 1.011 17 D CA 0.535 54.486 54.000 -0.082 0.000 0.963 17 D CB 1.748 42.511 40.800 -0.062 0.000 1.349 17 D HN 0.253 nan 8.370 nan 0.000 0.508 18 G N 0.575 109.329 108.800 -0.076 0.000 2.601 18 G HA2 -0.340 3.620 3.960 0.000 0.000 0.261 18 G HA3 -0.340 3.620 3.960 0.000 0.000 0.261 18 G C 0.817 175.668 174.900 -0.081 0.000 1.289 18 G CA 0.475 45.533 45.100 -0.070 0.000 0.920 18 G HN 0.547 nan 8.290 nan 0.000 0.571 19 Q N -1.010 118.749 119.800 -0.067 0.000 2.096 19 Q HA -0.114 4.226 4.340 0.000 0.000 0.204 19 Q C 2.810 178.758 176.000 -0.088 0.000 0.982 19 Q CA 1.697 57.462 55.803 -0.063 0.000 0.850 19 Q CB -0.181 28.534 28.738 -0.039 0.000 0.901 19 Q HN 0.514 nan 8.270 nan 0.000 0.422 20 L N 0.910 122.055 121.223 -0.131 0.000 2.043 20 L HA -0.208 4.132 4.340 0.000 0.000 0.212 20 L C 2.183 178.930 176.870 -0.205 0.000 1.075 20 L CA 2.112 56.820 54.840 -0.220 0.000 0.752 20 L CB -0.943 40.881 42.059 -0.392 0.000 0.891 20 L HN 0.156 nan 8.230 nan 0.000 0.432 21 A N -0.817 121.905 122.820 -0.162 0.000 1.873 21 A HA -0.321 3.999 4.320 0.000 0.000 0.218 21 A C 2.348 179.896 177.584 -0.060 0.000 1.193 21 A CA 2.043 54.010 52.037 -0.116 0.000 0.629 21 A CB -0.869 18.071 19.000 -0.100 0.000 0.826 21 A HN 0.610 nan 8.150 nan 0.000 0.447 22 E N -0.425 119.738 120.200 -0.062 0.000 2.110 22 E HA -0.167 4.183 4.350 0.000 0.000 0.193 22 E C 1.994 178.621 176.600 0.045 0.000 0.988 22 E CA 0.971 57.363 56.400 -0.014 0.000 0.804 22 E CB -0.199 29.470 29.700 -0.052 0.000 0.745 22 E HN 0.619 nan 8.360 nan 0.000 0.458 23 L N 0.584 121.790 121.223 -0.028 0.000 1.989 23 L HA -0.254 4.086 4.340 0.000 0.000 0.211 23 L C 2.798 179.596 176.870 -0.120 0.000 1.071 23 L CA 1.261 56.070 54.840 -0.052 0.000 0.749 23 L CB -0.427 41.599 42.059 -0.056 0.000 0.890 23 L HN 0.278 nan 8.230 nan 0.000 0.431 24 Q N -1.088 118.623 119.800 -0.148 0.000 2.061 24 Q HA -0.287 4.053 4.340 0.000 0.000 0.204 24 Q C 1.850 177.728 176.000 -0.203 0.000 0.984 24 Q CA 2.060 57.718 55.803 -0.242 0.000 0.846 24 Q CB -0.675 27.957 28.738 -0.177 0.000 0.902 24 Q HN 0.608 nan 8.270 nan 0.000 0.421 25 W N 1.884 123.054 121.300 -0.216 0.000 2.325 25 W HA -0.241 4.419 4.660 -0.000 0.000 0.299 25 W C 2.066 178.469 176.519 -0.193 0.000 1.215 25 W CA 1.947 59.191 57.345 -0.168 0.000 1.244 25 W CB -0.037 29.353 29.460 -0.117 0.000 1.140 25 W HN 0.232 nan 8.180 nan 0.000 0.523 26 Q N -0.402 119.373 119.800 -0.042 0.000 1.994 26 Q HA -0.145 4.195 4.340 0.000 0.000 0.198 26 Q C 2.370 178.129 176.000 -0.402 0.000 0.976 26 Q CA 1.647 57.323 55.803 -0.212 0.000 0.828 26 Q CB -0.392 28.339 28.738 -0.010 0.000 0.894 26 Q HN 0.249 nan 8.270 nan 0.000 0.432 27 R N 0.662 120.877 120.500 -0.475 0.000 2.097 27 R HA -0.200 4.140 4.340 0.000 0.000 0.236 27 R C 2.318 177.941 176.300 -1.128 0.000 1.135 27 R CA 1.826 57.445 56.100 -0.803 0.000 0.934 27 R CB -0.307 29.344 30.300 -1.081 0.000 0.846 27 R HN 0.359 nan 8.270 nan 0.000 0.431 28 Q N 0.473 119.598 119.800 -1.125 0.000 2.217 28 Q HA -0.270 4.070 4.340 0.000 0.000 0.209 28 Q C 2.123 177.860 176.000 -0.439 0.000 0.988 28 Q CA 1.565 56.837 55.803 -0.884 0.000 0.878 28 Q CB -0.174 28.245 28.738 -0.531 0.000 0.909 28 Q HN 0.527 nan 8.270 nan 0.000 0.424 29 Q N 0.536 120.073 119.800 -0.439 0.000 2.096 29 Q HA -0.195 4.145 4.340 0.000 0.000 0.204 29 Q C 1.758 177.659 176.000 -0.165 0.000 0.982 29 Q CA 1.363 56.989 55.803 -0.294 0.000 0.850 29 Q CB 0.012 28.518 28.738 -0.387 0.000 0.901 29 Q HN 0.479 nan 8.270 nan 0.000 0.422 30 E N -0.496 119.588 120.200 -0.194 0.000 2.076 30 E HA -0.141 4.209 4.350 0.000 0.000 0.190 30 E C 1.713 178.388 176.600 0.124 0.000 0.979 30 E CA 0.604 56.981 56.400 -0.039 0.000 0.807 30 E CB -0.007 29.673 29.700 -0.033 0.000 0.761 30 E HN 0.388 nan 8.360 nan 0.000 0.454 31 W N 1.453 122.645 121.300 -0.180 0.000 2.338 31 W HA -0.127 4.533 4.660 -0.000 0.000 0.304 31 W C 2.127 178.713 176.519 0.112 0.000 1.212 31 W CA 0.766 58.007 57.345 -0.173 0.000 1.264 31 W CB -0.892 28.127 29.460 -0.735 0.000 1.142 31 W HN 0.051 nan 8.180 nan 0.000 0.512 32 R N -0.073 120.653 120.500 0.378 0.000 2.159 32 R HA -0.145 4.195 4.340 0.000 0.000 0.237 32 R C 1.483 177.914 176.300 0.218 0.000 1.131 32 R CA 1.378 57.698 56.100 0.367 0.000 0.982 32 R CB -0.461 29.985 30.300 0.242 0.000 0.868 32 R HN 0.148 nan 8.270 nan 0.000 0.453 33 N N 0.589 119.383 118.700 0.156 0.000 2.336 33 N HA -0.008 4.732 4.740 0.000 0.000 0.189 33 N C -0.162 175.414 175.510 0.110 0.000 1.113 33 N CA 0.478 53.591 53.050 0.104 0.000 0.858 33 N CB 0.361 38.885 38.487 0.061 0.000 0.970 33 N HN 0.395 nan 8.380 nan 0.000 0.471 34 E N -0.190 120.101 120.200 0.153 0.000 2.292 34 E HA 0.417 4.767 4.350 0.000 0.000 0.258 34 E C 0.796 177.465 176.600 0.115 0.000 1.115 34 E CA -0.782 55.692 56.400 0.122 0.000 0.929 34 E CB 0.847 30.619 29.700 0.120 0.000 1.161 34 E HN 0.013 nan 8.360 nan 0.000 0.453 35 G N -0.306 108.541 108.800 0.078 0.000 2.468 35 G HA2 0.221 4.181 3.960 0.000 0.000 0.264 35 G HA3 0.221 4.181 3.960 0.000 0.000 0.264 35 G C 0.640 175.581 174.900 0.069 0.000 1.460 35 G CA 0.294 45.430 45.100 0.060 0.000 1.060 35 G HN 0.495 nan 8.290 nan 0.000 0.543 36 A N -2.013 120.828 122.820 0.036 0.000 1.975 36 A HA 0.438 4.758 4.320 0.000 0.000 0.215 36 A C 0.555 178.156 177.584 0.028 0.000 1.170 36 A CA 0.956 53.008 52.037 0.026 0.000 0.656 36 A CB 0.082 19.083 19.000 0.002 0.000 0.821 36 A HN 0.626 nan 8.150 nan 0.000 0.449 37 V N 1.757 121.683 119.914 0.019 0.000 2.462 37 V HA 0.345 4.465 4.120 0.000 0.000 0.288 37 V C -1.522 174.594 176.094 0.037 0.000 1.020 37 V CA -0.792 61.526 62.300 0.030 0.000 0.857 37 V CB 1.527 33.354 31.823 0.007 0.000 1.013 37 V HN 0.306 nan 8.190 nan 0.000 0.431 38 E N 3.574 123.799 120.200 0.042 0.000 2.145 38 E HA 0.391 4.741 4.350 0.000 0.000 0.270 38 E C -0.220 176.423 176.600 0.071 0.000 0.906 38 E CA -0.700 55.725 56.400 0.041 0.000 0.761 38 E CB 2.469 32.168 29.700 -0.001 0.000 1.116 38 E HN 0.615 nan 8.360 nan 0.000 0.408 39 R N 3.686 124.270 120.500 0.141 0.000 2.543 39 R HA 0.333 4.673 4.340 0.000 0.000 0.277 39 R C 0.102 176.433 176.300 0.050 0.000 1.074 39 R CA -0.088 56.099 56.100 0.144 0.000 1.076 39 R CB 0.315 30.750 30.300 0.224 0.000 0.993 39 R HN 0.608 nan 8.270 nan 0.000 0.459 40 I N 0.205 120.781 120.570 0.010 0.000 2.647 40 I HA 0.311 4.481 4.170 0.000 0.000 0.295 40 I C 0.197 176.320 176.117 0.010 0.000 1.078 40 I CA -0.933 60.368 61.300 0.002 0.000 1.048 40 I CB 2.529 40.512 38.000 -0.028 0.000 1.239 40 I HN 0.690 nan 8.210 nan 0.000 0.421 41 E N 2.916 123.131 120.200 0.026 0.000 2.110 41 E HA 0.005 4.355 4.350 0.000 0.000 0.193 41 E C -0.040 176.591 176.600 0.052 0.000 0.988 41 E CA 1.028 57.451 56.400 0.039 0.000 0.804 41 E CB 0.263 29.988 29.700 0.041 0.000 0.745 41 E HN 0.458 nan 8.360 nan 0.000 0.458 42 R N 0.394 120.912 120.500 0.030 0.000 2.673 42 R HA 0.351 4.691 4.340 0.000 0.000 0.281 42 R C -2.754 173.515 176.300 -0.053 0.000 0.991 42 R CA -2.224 53.882 56.100 0.010 0.000 0.896 42 R CB 1.314 31.636 30.300 0.038 0.000 1.201 42 R HN -0.102 nan 8.270 nan 0.000 0.457 43 P HA 0.088 nan 4.420 nan 0.000 0.266 43 P C 0.416 177.684 177.300 -0.053 0.000 1.195 43 P CA 0.131 63.137 63.100 -0.155 0.000 0.768 43 P CB 0.663 32.135 31.700 -0.381 0.000 0.838 44 T N 1.577 116.141 114.554 0.016 0.000 2.985 44 T HA -0.006 4.344 4.350 0.000 0.000 0.266 44 T C 0.689 175.366 174.700 -0.038 0.000 1.076 44 T CA 1.051 63.191 62.100 0.066 0.000 1.135 44 T CB -0.104 68.865 68.868 0.169 0.000 0.890 44 T HN 0.336 nan 8.240 nan 0.000 0.480 45 R N 1.255 121.618 120.500 -0.228 0.000 2.724 45 R HA 0.395 4.735 4.340 0.000 0.000 0.284 45 R C 0.895 176.952 176.300 -0.405 0.000 1.481 45 R CA -0.216 55.601 56.100 -0.471 0.000 1.652 45 R CB 0.248 29.973 30.300 -0.958 0.000 1.175 45 R HN 0.194 nan 8.270 nan 0.000 0.613 46 L N 1.870 122.983 121.223 -0.182 0.000 2.010 46 L HA -0.333 4.007 4.340 0.000 0.000 0.219 46 L C 2.025 178.823 176.870 -0.119 0.000 1.077 46 L CA 2.259 57.029 54.840 -0.116 0.000 0.773 46 L CB -0.147 41.961 42.059 0.081 0.000 0.892 46 L HN 0.640 nan 8.230 nan 0.000 0.436 47 D N -0.379 119.992 120.400 -0.048 0.000 2.123 47 D HA -0.312 4.328 4.640 0.000 0.000 0.196 47 D C 1.970 178.145 176.300 -0.209 0.000 0.992 47 D CA 1.632 55.575 54.000 -0.095 0.000 0.833 47 D CB -0.278 40.536 40.800 0.023 0.000 0.954 47 D HN 0.178 nan 8.370 nan 0.000 0.455 48 K N 1.314 121.516 120.400 -0.329 0.000 2.002 48 K HA -0.014 4.306 4.320 0.000 0.000 0.209 48 K C 2.255 178.640 176.600 -0.359 0.000 1.048 48 K CA 1.933 57.962 56.287 -0.430 0.000 0.930 48 K CB -0.827 31.182 32.500 -0.818 0.000 0.714 48 K HN 0.157 nan 8.250 nan 0.000 0.438 49 A N 1.075 123.646 122.820 -0.416 0.000 1.865 49 A HA -0.223 4.097 4.320 0.000 0.000 0.217 49 A C 2.186 179.788 177.584 0.030 0.000 1.191 49 A CA 2.071 54.022 52.037 -0.143 0.000 0.623 49 A CB -0.640 18.156 19.000 -0.340 0.000 0.826 49 A HN 0.389 nan 8.150 nan 0.000 0.444 50 R N -0.787 119.714 120.500 0.002 0.000 2.091 50 R HA -0.116 4.224 4.340 0.000 0.000 0.238 50 R C 2.623 178.904 176.300 -0.033 0.000 1.136 50 R CA 1.457 57.576 56.100 0.031 0.000 0.959 50 R CB -0.529 29.695 30.300 -0.127 0.000 0.856 50 R HN 0.553 nan 8.270 nan 0.000 0.437 51 S N 0.820 116.468 115.700 -0.087 0.000 2.383 51 S HA -0.166 4.304 4.470 0.000 0.000 0.229 51 S C 1.708 176.298 174.600 -0.017 0.000 1.030 51 S CA 1.296 59.455 58.200 -0.068 0.000 1.002 51 S CB 0.041 63.188 63.200 -0.089 0.000 0.829 51 S HN 0.360 nan 8.310 nan 0.000 0.467 52 Q N -0.778 119.028 119.800 0.011 0.000 2.403 52 Q HA 0.237 4.577 4.340 0.000 0.000 0.203 52 Q C 1.325 177.380 176.000 0.092 0.000 0.932 52 Q CA 0.492 56.330 55.803 0.058 0.000 0.945 52 Q CB 0.420 29.215 28.738 0.095 0.000 1.045 52 Q HN 0.700 nan 8.270 nan 0.000 0.511 53 G N 0.268 109.122 108.800 0.090 0.000 2.260 53 G HA2 -0.277 3.683 3.960 0.000 0.000 0.179 53 G HA3 -0.277 3.683 3.960 0.000 0.000 0.179 53 G C -0.232 174.727 174.900 0.098 0.000 1.002 53 G CA -0.378 44.782 45.100 0.100 0.000 0.677 53 G HN 0.375 nan 8.290 nan 0.000 0.486 54 Y N 2.227 122.526 120.300 -0.003 0.000 2.683 54 Y HA 0.505 5.055 4.550 -0.000 0.000 0.340 54 Y C 0.404 176.287 175.900 -0.029 0.000 1.245 54 Y CA 0.702 58.793 58.100 -0.015 0.000 1.485 54 Y CB 0.516 38.973 38.460 -0.005 0.000 1.328 54 Y HN 0.164 nan 8.280 nan 0.000 0.603 55 K N 3.484 123.320 120.400 -0.939 0.000 2.527 55 K HA 0.604 4.924 4.320 0.000 0.000 0.260 55 K C -1.538 174.480 176.600 -0.970 0.000 0.937 55 K CA -0.867 54.992 56.287 -0.713 0.000 0.826 55 K CB 1.934 34.231 32.500 -0.339 0.000 1.359 55 K HN 0.680 nan 8.250 nan 0.000 0.434 56 A N 3.211 125.712 122.820 -0.531 0.000 2.805 56 A HA 0.239 4.559 4.320 0.000 0.000 0.301 56 A C -0.284 177.171 177.584 -0.216 0.000 1.557 56 A CA 0.460 52.322 52.037 -0.291 0.000 1.254 56 A CB -0.385 18.576 19.000 -0.066 0.000 1.114 56 A HN 0.655 nan 8.150 nan 0.000 0.553 57 K N 1.574 121.826 120.400 -0.247 0.000 2.579 57 K HA 0.308 4.628 4.320 0.000 0.000 0.284 57 K C -0.997 175.470 176.600 -0.221 0.000 0.990 57 K CA -0.666 55.501 56.287 -0.200 0.000 0.880 57 K CB 1.080 33.458 32.500 -0.203 0.000 1.488 57 K HN 0.606 nan 8.250 nan 0.000 0.425 58 Q N 0.540 120.186 119.800 -0.257 0.000 2.289 58 Q HA 0.270 4.610 4.340 0.000 0.000 0.273 58 Q C 0.570 176.275 176.000 -0.491 0.000 1.029 58 Q CA 1.357 56.925 55.803 -0.391 0.000 0.896 58 Q CB 0.799 29.204 28.738 -0.555 0.000 1.182 58 Q HN 0.917 nan 8.270 nan 0.000 0.385 59 G N 1.338 109.930 108.800 -0.345 0.000 2.179 59 G HA2 -0.209 3.751 3.960 0.000 0.000 0.220 59 G HA3 -0.209 3.751 3.960 0.000 0.000 0.220 59 G C -0.142 174.651 174.900 -0.178 0.000 0.990 59 G CA -0.277 44.682 45.100 -0.235 0.000 0.646 59 G HN 0.474 nan 8.290 nan 0.000 0.517 60 V N 1.422 121.227 119.914 -0.181 0.000 2.370 60 V HA 0.779 4.899 4.120 0.000 0.000 0.283 60 V C -0.038 175.997 176.094 -0.098 0.000 1.023 60 V CA -0.613 61.597 62.300 -0.150 0.000 0.857 60 V CB 1.442 33.132 31.823 -0.221 0.000 0.985 60 V HN 0.266 nan 8.190 nan 0.000 0.443 61 I N 4.860 125.364 120.570 -0.111 0.000 2.689 61 I HA 0.622 4.792 4.170 0.000 0.000 0.299 61 I C -0.386 175.650 176.117 -0.135 0.000 1.059 61 I CA -0.494 60.715 61.300 -0.153 0.000 1.055 61 I CB 2.353 40.148 38.000 -0.342 0.000 1.243 61 I HN 0.293 nan 8.210 nan 0.000 0.425 62 V N 3.848 123.697 119.914 -0.108 0.000 2.656 62 V HA 0.942 5.062 4.120 0.000 0.000 0.307 62 V C -0.469 175.548 176.094 -0.129 0.000 1.051 62 V CA -0.654 61.581 62.300 -0.108 0.000 0.893 62 V CB 1.643 33.426 31.823 -0.067 0.000 0.999 62 V HN 0.866 nan 8.190 nan 0.000 0.426 63 A N 4.200 126.943 122.820 -0.129 0.000 2.455 63 A HA 0.803 5.123 4.320 0.000 0.000 0.300 63 A C -0.692 176.841 177.584 -0.084 0.000 1.040 63 A CA -0.772 51.237 52.037 -0.046 0.000 0.697 63 A CB 1.603 20.664 19.000 0.102 0.000 1.265 63 A HN 0.809 nan 8.150 nan 0.000 0.407 64 R N 1.954 122.393 120.500 -0.103 0.000 2.297 64 R HA 0.633 4.973 4.340 0.000 0.000 0.308 64 R C -1.465 174.810 176.300 -0.042 0.000 1.029 64 R CA -0.166 55.839 56.100 -0.159 0.000 0.929 64 R CB 0.949 31.032 30.300 -0.361 0.000 1.046 64 R HN 0.488 nan 8.270 nan 0.000 0.461 65 V N 3.499 123.418 119.914 0.009 0.000 2.604 65 V HA 0.369 4.489 4.120 0.000 0.000 0.305 65 V C -0.396 175.739 176.094 0.068 0.000 1.043 65 V CA -0.726 61.601 62.300 0.046 0.000 0.888 65 V CB 1.920 33.756 31.823 0.021 0.000 0.995 65 V HN 0.976 nan 8.190 nan 0.000 0.429 66 S N 3.495 119.195 115.700 0.001 0.000 2.532 66 S HA 0.912 5.382 4.470 0.000 0.000 0.301 66 S C -0.989 173.503 174.600 -0.181 0.000 1.083 66 S CA -0.646 57.408 58.200 -0.244 0.000 1.025 66 S CB 1.979 64.933 63.200 -0.410 0.000 1.056 66 S HN 0.494 nan 8.310 nan 0.000 0.494 67 V N 2.908 122.688 119.914 -0.223 0.000 2.841 67 V HA 0.574 4.694 4.120 0.000 0.000 0.310 67 V C -0.169 175.830 176.094 -0.159 0.000 1.090 67 V CA -1.122 61.098 62.300 -0.134 0.000 0.930 67 V CB 2.100 33.882 31.823 -0.068 0.000 1.014 67 V HN 1.115 nan 8.190 nan 0.000 0.425 68 R N 3.208 123.641 120.500 -0.111 0.000 2.585 68 R HA 0.192 4.532 4.340 0.000 0.000 0.275 68 R C -0.370 175.885 176.300 -0.075 0.000 1.018 68 R CA 0.119 56.161 56.100 -0.095 0.000 1.072 68 R CB 0.003 30.267 30.300 -0.059 0.000 0.953 68 R HN 0.691 nan 8.270 nan 0.000 0.419 69 K N 1.286 121.642 120.400 -0.073 0.000 2.120 69 K HA 0.452 4.772 4.320 0.000 0.000 0.245 69 K C 0.246 176.833 176.600 -0.022 0.000 1.024 69 K CA 0.673 56.935 56.287 -0.042 0.000 0.906 69 K CB 0.510 32.988 32.500 -0.037 0.000 1.051 69 K HN 0.939 nan 8.250 nan 0.000 0.491 70 G N 0.039 108.835 108.800 -0.008 0.000 2.549 70 G HA2 -0.202 3.758 3.960 0.000 0.000 0.404 70 G HA3 -0.202 3.758 3.960 0.000 0.000 0.404 70 G C -0.144 174.757 174.900 0.001 0.000 1.292 70 G CA -0.296 44.803 45.100 -0.002 0.000 0.935 70 G HN 0.699 nan 8.290 nan 0.000 0.512 71 S N -0.066 115.636 115.700 0.003 0.000 2.477 71 S HA 0.800 5.270 4.470 0.000 0.000 0.261 71 S C 1.207 175.808 174.600 0.002 0.000 1.197 71 S CA 0.917 59.119 58.200 0.004 0.000 1.015 71 S CB 0.396 63.599 63.200 0.006 0.000 1.077 71 S HN 2.510 nan 8.310 nan 0.000 0.505 72 A N 0.020 122.842 122.820 0.003 0.000 2.425 72 A HA 0.545 4.865 4.320 0.000 0.000 0.242 72 A C 0.089 177.675 177.584 0.003 0.000 1.077 72 A CA -0.362 51.677 52.037 0.003 0.000 0.781 72 A CB -0.264 18.739 19.000 0.006 0.000 1.020 72 A HN 0.639 nan 8.150 nan 0.000 0.494 73 R N 0.707 121.208 120.500 0.002 0.000 3.050 73 R HA 0.278 4.618 4.340 0.000 0.000 0.275 73 R C -0.245 176.057 176.300 0.004 0.000 1.373 73 R CA 0.047 56.148 56.100 0.001 0.000 1.612 73 R CB 0.309 30.607 30.300 -0.002 0.000 1.218 73 R HN 0.725 nan 8.270 nan 0.000 0.621 74 K N 0.661 121.066 120.400 0.008 0.000 2.118 74 K HA 0.434 4.754 4.320 0.000 0.000 0.254 74 K C -0.494 176.114 176.600 0.013 0.000 0.961 74 K CA -0.716 55.578 56.287 0.012 0.000 0.876 74 K CB 1.115 33.625 32.500 0.017 0.000 1.077 74 K HN 0.210 nan 8.250 nan 0.000 0.440 75 R N 2.903 123.411 120.500 0.013 0.000 2.297 75 R HA 0.207 4.547 4.340 0.000 0.000 0.308 75 R C -0.024 176.288 176.300 0.020 0.000 1.029 75 R CA -0.771 55.334 56.100 0.009 0.000 0.929 75 R CB 1.158 31.459 30.300 0.003 0.000 1.046 75 R HN 0.567 nan 8.270 nan 0.000 0.461 76 R N 3.159 123.665 120.500 0.011 0.000 2.698 76 R HA -0.061 4.279 4.340 0.000 0.000 0.266 76 R C 0.275 176.569 176.300 -0.009 0.000 1.026 76 R CA -0.253 55.860 56.100 0.022 0.000 1.102 76 R CB 0.482 30.766 30.300 -0.028 0.000 0.978 76 R HN 0.690 nan 8.270 nan 0.000 0.436 77 H N 3.319 122.389 119.070 -0.000 0.000 3.070 77 H HA -0.007 4.549 4.556 0.000 0.000 0.313 77 H C -0.449 174.878 175.328 -0.000 0.000 0.997 77 H CA 0.402 56.450 56.048 -0.000 0.000 1.438 77 H CB 0.660 30.422 29.762 0.000 0.000 1.455 77 H HN 0.590 nan 8.280 nan 0.000 0.575 78 K N 2.375 122.740 120.400 -0.058 0.000 2.379 78 K HA 0.255 4.575 4.320 0.000 0.000 0.194 78 K C 0.535 177.125 176.600 -0.018 0.000 1.031 78 K CA 0.446 56.681 56.287 -0.087 0.000 1.037 78 K CB 0.694 33.168 32.500 -0.043 0.000 0.824 78 K HN 0.684 nan 8.250 nan 0.000 0.516 79 A N 0.630 123.494 122.820 0.075 0.000 2.346 79 A HA 0.633 4.953 4.320 0.000 0.000 0.313 79 A C -0.098 177.606 177.584 0.200 0.000 1.140 79 A CA -0.559 51.537 52.037 0.099 0.000 0.826 79 A CB 0.727 19.766 19.000 0.064 0.000 1.332 79 A HN 0.146 nan 8.150 nan 0.000 0.457 80 G N -0.041 108.830 108.800 0.118 0.000 2.305 80 G HA2 0.453 4.413 3.960 0.000 0.000 0.243 80 G HA3 0.453 4.413 3.960 0.000 0.000 0.243 80 G C -0.195 174.724 174.900 0.031 0.000 1.288 80 G CA 0.237 45.393 45.100 0.094 0.000 0.901 80 G HN 0.631 nan 8.290 nan 0.000 0.516 81 R N -0.033 120.429 120.500 -0.064 0.000 2.651 81 R HA 0.355 4.695 4.340 0.000 0.000 0.278 81 R C 0.123 176.329 176.300 -0.157 0.000 1.010 81 R CA -0.879 55.114 56.100 -0.178 0.000 0.896 81 R CB 1.503 31.544 30.300 -0.432 0.000 1.211 81 R HN 0.793 nan 8.270 nan 0.000 0.456 82 R N 1.085 121.520 120.500 -0.108 0.000 2.490 82 R HA 0.196 4.536 4.340 0.000 0.000 0.280 82 R C 0.695 176.939 176.300 -0.094 0.000 1.077 82 R CA 0.261 56.315 56.100 -0.077 0.000 1.065 82 R CB 0.978 31.249 30.300 -0.048 0.000 1.003 82 R HN 0.853 nan 8.270 nan 0.000 0.470 83 S N 1.846 117.505 115.700 -0.068 0.000 2.434 83 S HA -0.328 4.142 4.470 0.000 0.000 0.250 83 S C 1.678 176.242 174.600 -0.060 0.000 1.102 83 S CA 1.662 59.828 58.200 -0.058 0.000 1.104 83 S CB -0.340 62.842 63.200 -0.030 0.000 0.957 83 S HN 0.730 nan 8.310 nan 0.000 0.456 84 K N 1.163 121.532 120.400 -0.052 0.000 2.063 84 K HA -0.002 4.318 4.320 0.000 0.000 0.208 84 K C 1.341 177.909 176.600 -0.054 0.000 1.048 84 K CA 1.155 57.416 56.287 -0.043 0.000 0.928 84 K CB -0.287 32.193 32.500 -0.033 0.000 0.713 84 K HN 0.398 nan 8.250 nan 0.000 0.442 85 R N 0.845 121.295 120.500 -0.084 0.000 2.721 85 R HA 0.138 4.478 4.340 0.000 0.000 0.296 85 R C 0.973 177.172 176.300 -0.168 0.000 1.174 85 R CA 0.107 56.149 56.100 -0.096 0.000 1.129 85 R CB 0.247 30.495 30.300 -0.086 0.000 1.316 85 R HN 0.340 nan 8.270 nan 0.000 0.571 86 Q N -0.558 119.145 119.800 -0.161 0.000 2.280 86 Q HA 0.162 4.502 4.340 0.000 0.000 0.228 86 Q C 0.733 176.734 176.000 0.002 0.000 0.857 86 Q CA -0.020 55.672 55.803 -0.186 0.000 0.939 86 Q CB 0.994 29.618 28.738 -0.189 0.000 1.114 86 Q HN 0.307 nan 8.270 nan 0.000 0.514 87 G N 0.148 108.944 108.800 -0.007 0.000 2.562 87 G HA2 0.165 4.125 3.960 0.000 0.000 0.233 87 G HA3 0.165 4.125 3.960 0.000 0.000 0.233 87 G C 0.475 175.398 174.900 0.037 0.000 1.266 87 G CA -0.056 45.054 45.100 0.016 0.000 0.852 87 G HN 0.102 nan 8.290 nan 0.000 0.581 88 V N 0.581 120.517 119.914 0.036 0.000 3.273 88 V HA -0.007 4.113 4.120 0.000 0.000 0.208 88 V C 2.498 178.607 176.094 0.024 0.000 1.464 88 V CA 1.264 63.586 62.300 0.037 0.000 1.270 88 V CB -0.221 31.631 31.823 0.048 0.000 1.161 88 V HN 0.696 nan 8.190 nan 0.000 0.512 89 T N 0.945 115.511 114.554 0.021 0.000 2.732 89 T HA -0.101 4.249 4.350 0.000 0.000 0.261 89 T C 1.637 176.345 174.700 0.013 0.000 1.040 89 T CA 1.546 63.655 62.100 0.015 0.000 1.145 89 T CB -0.158 68.719 68.868 0.014 0.000 0.866 89 T HN 0.329 nan 8.240 nan 0.000 0.427 90 R N 0.322 120.830 120.500 0.012 0.000 2.335 90 R HA 0.323 4.663 4.340 0.000 0.000 0.223 90 R C 0.014 176.319 176.300 0.009 0.000 0.940 90 R CA -0.050 56.056 56.100 0.010 0.000 1.086 90 R CB -0.178 30.128 30.300 0.009 0.000 1.073 90 R HN 0.378 nan 8.270 nan 0.000 0.504 91 I N 1.940 122.516 120.570 0.010 0.000 2.441 91 I HA 0.024 4.194 4.170 0.000 0.000 0.287 91 I C 0.702 176.824 176.117 0.008 0.000 1.049 91 I CA 0.072 61.377 61.300 0.009 0.000 1.381 91 I CB 1.259 39.265 38.000 0.010 0.000 1.409 91 I HN 0.114 nan 8.210 nan 0.000 0.523 92 T N 4.169 118.727 114.554 0.007 0.000 2.932 92 T HA 0.566 4.916 4.350 0.000 0.000 0.289 92 T C 0.040 174.744 174.700 0.005 0.000 1.039 92 T CA -1.157 60.947 62.100 0.006 0.000 1.024 92 T CB 1.581 70.453 68.868 0.007 0.000 1.090 92 T HN 0.383 nan 8.240 nan 0.000 0.496 93 R N 0.558 121.061 120.500 0.004 0.000 2.583 93 R HA 0.385 4.725 4.340 0.000 0.000 0.268 93 R C 1.165 177.467 176.300 0.003 0.000 1.101 93 R CA -0.708 55.394 56.100 0.003 0.000 1.180 93 R CB 0.717 31.017 30.300 0.002 0.000 1.128 93 R HN 0.718 nan 8.270 nan 0.000 0.568 94 R N 0.451 120.953 120.500 0.003 0.000 2.276 94 R HA 0.074 4.414 4.340 0.000 0.000 0.196 94 R C 0.223 176.522 176.300 -0.001 0.000 0.961 94 R CA 0.567 56.668 56.100 0.002 0.000 1.024 94 R CB 0.254 30.556 30.300 0.003 0.000 0.940 94 R HN 0.276 nan 8.270 nan 0.000 0.480 95 K N 2.189 122.587 120.400 -0.004 0.000 2.185 95 K HA 0.060 4.380 4.320 0.000 0.000 0.269 95 K C -0.533 176.056 176.600 -0.017 0.000 0.987 95 K CA -0.576 55.703 56.287 -0.012 0.000 0.865 95 K CB 1.190 33.682 32.500 -0.014 0.000 1.090 95 K HN 0.058 nan 8.250 nan 0.000 0.450 96 D N 2.763 123.149 120.400 -0.024 0.000 2.360 96 D HA -0.008 4.632 4.640 0.000 0.000 0.242 96 D C 1.201 177.471 176.300 -0.050 0.000 1.184 96 D CA -0.249 53.737 54.000 -0.024 0.000 0.930 96 D CB 0.926 41.716 40.800 -0.017 0.000 1.161 96 D HN 0.403 nan 8.370 nan 0.000 0.447 97 I N -0.110 120.437 120.570 -0.038 0.000 2.335 97 I HA -0.312 3.858 4.170 0.000 0.000 0.251 97 I C 2.681 178.680 176.117 -0.197 0.000 1.129 97 I CA 1.236 62.500 61.300 -0.060 0.000 1.402 97 I CB -0.365 37.644 38.000 0.014 0.000 1.069 97 I HN 0.533 nan 8.210 nan 0.000 0.424 98 Q N 1.201 120.810 119.800 -0.319 0.000 2.124 98 Q HA -0.266 4.074 4.340 0.000 0.000 0.202 98 Q C 2.288 178.074 176.000 -0.357 0.000 0.977 98 Q CA 1.567 56.971 55.803 -0.665 0.000 0.850 98 Q CB -0.005 28.434 28.738 -0.498 0.000 0.901 98 Q HN 0.314 nan 8.270 nan 0.000 0.429 99 R N -0.561 119.818 120.500 -0.203 0.000 2.092 99 R HA -0.067 4.273 4.340 0.000 0.000 0.231 99 R C 2.101 178.322 176.300 -0.132 0.000 1.119 99 R CA 1.272 57.285 56.100 -0.145 0.000 0.970 99 R CB -0.141 30.104 30.300 -0.093 0.000 0.864 99 R HN 0.175 nan 8.270 nan 0.000 0.440 100 V N 0.605 120.451 119.914 -0.112 0.000 2.407 100 V HA -0.196 3.924 4.120 0.000 0.000 0.248 100 V C 2.295 178.337 176.094 -0.087 0.000 1.055 100 V CA 1.849 64.104 62.300 -0.075 0.000 1.049 100 V CB -0.685 31.105 31.823 -0.054 0.000 0.662 100 V HN 0.518 nan 8.190 nan 0.000 0.455 101 A N -0.173 122.567 122.820 -0.134 0.000 1.898 101 A HA -0.216 4.104 4.320 0.000 0.000 0.216 101 A C 2.179 179.697 177.584 -0.109 0.000 1.181 101 A CA 1.714 53.682 52.037 -0.116 0.000 0.620 101 A CB -0.425 18.477 19.000 -0.163 0.000 0.819 101 A HN 0.617 nan 8.150 nan 0.000 0.442 102 E N -0.275 119.832 120.200 -0.154 0.000 2.110 102 E HA -0.204 4.146 4.350 0.000 0.000 0.193 102 E C 1.948 178.448 176.600 -0.166 0.000 0.988 102 E CA 1.290 57.599 56.400 -0.151 0.000 0.804 102 E CB -0.179 29.418 29.700 -0.172 0.000 0.745 102 E HN 0.731 nan 8.360 nan 0.000 0.458 103 E N 0.607 120.702 120.200 -0.176 0.000 2.072 103 E HA -0.114 4.236 4.350 0.000 0.000 0.190 103 E C 2.174 178.770 176.600 -0.006 0.000 0.982 103 E CA 0.488 56.769 56.400 -0.199 0.000 0.803 103 E CB 0.056 29.701 29.700 -0.093 0.000 0.755 103 E HN 0.144 nan 8.360 nan 0.000 0.453 104 R N 0.509 121.014 120.500 0.008 0.000 2.081 104 R HA -0.109 4.231 4.340 0.000 0.000 0.235 104 R C 2.400 178.731 176.300 0.051 0.000 1.131 104 R CA 1.130 57.253 56.100 0.038 0.000 0.960 104 R CB -0.326 29.980 30.300 0.011 0.000 0.856 104 R HN 0.087 nan 8.270 nan 0.000 0.436 105 A N 0.464 123.316 122.820 0.052 0.000 1.865 105 A HA -0.230 4.090 4.320 0.000 0.000 0.217 105 A C 2.206 179.930 177.584 0.234 0.000 1.191 105 A CA 2.039 54.166 52.037 0.150 0.000 0.623 105 A CB -0.859 18.203 19.000 0.104 0.000 0.826 105 A HN 0.322 nan 8.150 nan 0.000 0.444 106 S N -1.127 114.644 115.700 0.118 0.000 2.419 106 S HA -0.169 4.301 4.470 0.000 0.000 0.235 106 S C 2.185 176.928 174.600 0.239 0.000 1.019 106 S CA 1.202 59.491 58.200 0.148 0.000 0.982 106 S CB -0.389 62.775 63.200 -0.060 0.000 0.789 106 S HN 0.522 nan 8.310 nan 0.000 0.490 107 R N 0.343 120.976 120.500 0.223 0.000 2.075 107 R HA 0.002 4.342 4.340 0.000 0.000 0.232 107 R C 2.369 178.688 176.300 0.032 0.000 1.126 107 R CA 1.659 57.863 56.100 0.173 0.000 0.963 107 R CB -1.578 28.803 30.300 0.135 0.000 0.858 107 R HN 0.403 nan 8.270 nan 0.000 0.435 108 T N 0.630 115.147 114.554 -0.061 0.000 2.759 108 T HA -0.098 4.252 4.350 0.000 0.000 0.269 108 T C 0.454 174.857 174.700 -0.496 0.000 1.042 108 T CA 1.135 63.033 62.100 -0.336 0.000 1.140 108 T CB -0.133 68.412 68.868 -0.539 0.000 0.864 108 T HN 0.082 nan 8.240 nan 0.000 0.455 109 F N 1.554 121.521 119.950 0.028 0.000 2.389 109 F HA 0.319 4.846 4.527 0.000 0.000 0.327 109 F C -1.544 174.278 175.800 0.037 0.000 1.204 109 F CA -2.660 55.353 58.000 0.022 0.000 1.209 109 F CB 0.984 39.989 39.000 0.009 0.000 1.460 109 F HN -0.041 nan 8.300 nan 0.000 0.537 110 P HA -0.271 nan 4.420 nan 0.000 0.218 110 P C 1.039 178.408 177.300 0.115 0.000 1.150 110 P CA 1.738 64.907 63.100 0.114 0.000 0.841 110 P CB 0.189 31.921 31.700 0.054 0.000 0.784 111 N N -0.372 118.396 118.700 0.114 0.000 2.446 111 N HA -0.019 4.721 4.740 0.000 0.000 0.179 111 N C 0.813 176.367 175.510 0.073 0.000 1.054 111 N CA 0.284 53.383 53.050 0.082 0.000 0.905 111 N CB -0.650 37.879 38.487 0.070 0.000 0.973 111 N HN 0.224 nan 8.380 nan 0.000 0.448 112 L N 0.590 121.873 121.223 0.100 0.000 2.416 112 L HA 0.444 4.784 4.340 0.000 0.000 0.262 112 L C 0.400 177.287 176.870 0.028 0.000 1.093 112 L CA -0.839 54.022 54.840 0.036 0.000 0.801 112 L CB 0.901 42.956 42.059 -0.008 0.000 1.191 112 L HN -0.120 nan 8.230 nan 0.000 0.459 113 R N 0.345 120.827 120.500 -0.030 0.000 2.599 113 R HA 0.481 4.821 4.340 0.000 0.000 0.295 113 R C -1.169 175.093 176.300 -0.064 0.000 0.963 113 R CA -0.902 55.176 56.100 -0.036 0.000 0.883 113 R CB 2.236 32.500 30.300 -0.061 0.000 1.171 113 R HN 0.274 nan 8.270 nan 0.000 0.450 114 V N 4.631 124.511 119.914 -0.058 0.000 2.529 114 V HA -0.055 4.065 4.120 0.000 0.000 0.292 114 V C 1.231 177.312 176.094 -0.021 0.000 1.028 114 V CA 0.249 62.511 62.300 -0.062 0.000 1.074 114 V CB 0.940 32.707 31.823 -0.094 0.000 0.958 114 V HN 0.696 nan 8.190 nan 0.000 0.481 115 L N 3.916 125.133 121.223 -0.010 0.000 2.286 115 L HA 0.385 4.725 4.340 0.000 0.000 0.203 115 L C 0.618 177.539 176.870 0.085 0.000 1.068 115 L CA 1.423 56.299 54.840 0.059 0.000 0.811 115 L CB 0.427 42.507 42.059 0.035 0.000 0.989 115 L HN 0.822 nan 8.230 nan 0.000 0.467 116 N N -1.167 117.558 118.700 0.041 0.000 3.465 116 N HA 0.196 4.936 4.740 0.000 0.000 0.244 116 N C -1.523 173.990 175.510 0.005 0.000 1.454 116 N CA 0.419 53.495 53.050 0.043 0.000 0.865 116 N CB 1.517 40.058 38.487 0.090 0.000 1.439 116 N HN 0.167 nan 8.380 nan 0.000 0.480 117 S N -0.503 115.203 115.700 0.011 0.000 2.615 117 S HA 0.836 5.306 4.470 0.000 0.000 0.269 117 S C -1.838 172.782 174.600 0.034 0.000 1.161 117 S CA -0.670 57.477 58.200 -0.087 0.000 0.817 117 S CB 1.840 64.960 63.200 -0.135 0.000 1.131 117 S HN 0.647 nan 8.310 nan 0.000 0.467 118 Y N -1.470 118.853 120.300 0.038 0.000 2.638 118 Y HA 0.824 5.374 4.550 0.000 0.000 0.335 118 Y C -0.348 175.605 175.900 0.087 0.000 1.155 118 Y CA -0.938 57.190 58.100 0.047 0.000 1.046 118 Y CB 0.885 39.308 38.460 -0.061 0.000 1.303 118 Y HN 0.841 nan 8.280 nan 0.000 0.460 119 S N 0.422 116.267 115.700 0.241 0.000 2.565 119 S HA 0.519 4.989 4.470 0.000 0.000 0.274 119 S C -0.047 174.573 174.600 0.033 0.000 1.309 119 S CA 0.043 58.224 58.200 -0.032 0.000 1.043 119 S CB 0.685 63.882 63.200 -0.005 0.000 0.939 119 S HN 1.432 nan 8.310 nan 0.000 0.504 120 V N 1.444 121.377 119.914 0.032 0.000 2.909 120 V HA 0.738 4.858 4.120 0.000 0.000 0.362 120 V C 0.683 177.144 176.094 0.611 0.000 1.356 120 V CA 0.173 62.612 62.300 0.232 0.000 1.195 120 V CB -0.837 31.082 31.823 0.160 0.000 1.256 120 V HN 1.434 nan 8.190 nan 0.000 0.567 121 G N 0.799 109.889 108.800 0.484 0.000 2.610 121 G HA2 0.188 4.148 3.960 0.000 0.000 0.304 121 G HA3 0.188 4.148 3.960 0.000 0.000 0.304 121 G C -0.815 174.380 174.900 0.491 0.000 1.309 121 G CA 0.102 45.493 45.100 0.484 0.000 0.906 121 G HN 1.629 nan 8.290 nan 0.000 0.521 122 Q N -1.139 118.952 119.800 0.485 0.000 2.829 122 Q HA 0.630 4.970 4.340 0.000 0.000 0.296 122 Q C -1.248 174.980 176.000 0.380 0.000 0.893 122 Q CA -0.241 55.806 55.803 0.405 0.000 0.772 122 Q CB 1.510 30.344 28.738 0.159 0.000 1.489 122 Q HN 0.956 nan 8.270 nan 0.000 0.420 123 D N -0.439 120.120 120.400 0.264 0.000 2.712 123 D HA 0.397 5.037 4.640 0.000 0.000 0.252 123 D C 0.852 177.209 176.300 0.096 0.000 1.123 123 D CA -0.117 54.009 54.000 0.209 0.000 1.109 123 D CB 0.035 40.991 40.800 0.261 0.000 1.313 123 D HN 0.662 nan 8.370 nan 0.000 0.629 124 G N -1.339 107.507 108.800 0.076 0.000 2.509 124 G HA2 -0.167 3.793 3.960 0.000 0.000 0.218 124 G HA3 -0.167 3.793 3.960 0.000 0.000 0.218 124 G C 1.088 175.997 174.900 0.015 0.000 1.124 124 G CA 0.773 45.900 45.100 0.044 0.000 0.776 124 G HN 0.601 nan 8.290 nan 0.000 0.547 125 R N -0.641 119.855 120.500 -0.006 0.000 2.549 125 R HA 0.300 4.640 4.340 0.000 0.000 0.344 125 R C 0.183 176.420 176.300 -0.106 0.000 0.979 125 R CA -0.241 55.836 56.100 -0.039 0.000 1.140 125 R CB 0.057 30.344 30.300 -0.021 0.000 1.377 125 R HN 0.452 nan 8.270 nan 0.000 0.541 126 Q N 0.407 120.098 119.800 -0.180 0.000 2.702 126 Q HA 0.417 4.757 4.340 0.000 0.000 0.289 126 Q C -1.861 173.887 176.000 -0.420 0.000 0.923 126 Q CA -1.217 54.383 55.803 -0.338 0.000 0.787 126 Q CB 1.436 29.861 28.738 -0.520 0.000 1.476 126 Q HN 0.017 nan 8.270 nan 0.000 0.402 127 K N 0.544 120.697 120.400 -0.412 0.000 2.375 127 K HA 0.569 4.889 4.320 0.000 0.000 0.249 127 K C -1.324 175.079 176.600 -0.329 0.000 0.942 127 K CA -0.661 55.478 56.287 -0.248 0.000 0.806 127 K CB 2.046 34.530 32.500 -0.026 0.000 1.227 127 K HN 0.433 nan 8.250 nan 0.000 0.430 128 W N 1.358 122.641 121.300 -0.028 0.000 2.666 128 W HA 0.331 4.991 4.660 -0.000 0.000 0.334 128 W C -0.230 176.099 176.519 -0.318 0.000 1.051 128 W CA -0.406 56.881 57.345 -0.097 0.000 1.224 128 W CB 1.772 31.172 29.460 -0.099 0.000 1.405 128 W HN 0.640 nan 8.180 nan 0.000 0.513 129 H N 0.105 119.204 119.070 0.048 0.000 2.894 129 H HA 0.250 4.806 4.556 0.000 0.000 0.367 129 H C -0.725 174.450 175.328 -0.254 0.000 1.144 129 H CA -0.666 55.316 56.048 -0.109 0.000 1.180 129 H CB 2.318 32.013 29.762 -0.111 0.000 1.758 129 H HN 0.200 nan 8.280 nan 0.000 0.541 130 E N 1.656 121.610 120.200 -0.409 0.000 2.179 130 E HA 0.486 4.836 4.350 0.000 0.000 0.275 130 E C -0.828 175.448 176.600 -0.540 0.000 0.945 130 E CA -0.909 55.185 56.400 -0.509 0.000 0.792 130 E CB 2.680 31.997 29.700 -0.639 0.000 1.125 130 E HN 0.118 nan 8.360 nan 0.000 0.397 131 V N 4.177 123.912 119.914 -0.299 0.000 2.495 131 V HA 0.351 4.471 4.120 0.000 0.000 0.298 131 V C -0.129 175.868 176.094 -0.160 0.000 1.031 131 V CA -0.702 61.472 62.300 -0.211 0.000 0.871 131 V CB 1.483 33.228 31.823 -0.130 0.000 0.988 131 V HN 0.585 nan 8.190 nan 0.000 0.432 132 I N 5.897 126.407 120.570 -0.099 0.000 2.325 132 I HA 0.402 4.572 4.170 0.000 0.000 0.291 132 I C -0.761 175.311 176.117 -0.073 0.000 1.019 132 I CA -0.144 61.134 61.300 -0.037 0.000 1.302 132 I CB 1.036 39.077 38.000 0.068 0.000 1.401 132 I HN 0.360 nan 8.210 nan 0.000 0.485 133 L N 7.429 128.574 121.223 -0.130 0.000 2.354 133 L HA 0.585 4.925 4.340 0.000 0.000 0.269 133 L C -0.512 176.267 176.870 -0.152 0.000 1.005 133 L CA -0.508 54.237 54.840 -0.158 0.000 0.819 133 L CB 1.813 43.720 42.059 -0.253 0.000 1.311 133 L HN 0.325 nan 8.230 nan 0.000 0.423 134 I N 0.884 121.370 120.570 -0.139 0.000 2.569 134 I HA 0.282 4.452 4.170 0.000 0.000 0.296 134 I C -0.603 175.442 176.117 -0.120 0.000 1.028 134 I CA -0.506 60.706 61.300 -0.147 0.000 1.082 134 I CB 1.830 39.715 38.000 -0.191 0.000 1.264 134 I HN 0.555 nan 8.210 nan 0.000 0.429 135 D N 8.169 128.511 120.400 -0.098 0.000 2.411 135 D HA 0.241 4.881 4.640 0.000 0.000 0.225 135 D C -1.569 174.707 176.300 -0.041 0.000 1.156 135 D CA -2.014 51.960 54.000 -0.042 0.000 0.874 135 D CB 1.462 42.266 40.800 0.006 0.000 1.034 135 D HN 0.227 nan 8.370 nan 0.000 0.502 136 P HA -0.054 nan 4.420 nan 0.000 0.234 136 P C 0.339 177.621 177.300 -0.030 0.000 1.167 136 P CA 0.456 63.514 63.100 -0.070 0.000 0.763 136 P CB 0.543 32.197 31.700 -0.077 0.000 0.835 137 N N -1.509 117.190 118.700 -0.002 0.000 2.254 137 N HA -0.021 4.719 4.740 0.000 0.000 0.190 137 N C 0.499 176.010 175.510 0.002 0.000 1.107 137 N CA 0.115 53.163 53.050 -0.003 0.000 0.869 137 N CB -0.208 38.276 38.487 -0.005 0.000 0.983 137 N HN 0.295 nan 8.380 nan 0.000 0.487 138 H N 3.419 122.461 119.070 -0.046 0.000 2.620 138 H HA 0.137 4.693 4.556 0.000 0.000 0.313 138 H C -1.448 173.853 175.328 -0.046 0.000 1.075 138 H CA -1.533 54.490 56.048 -0.043 0.000 1.397 138 H CB 1.841 31.575 29.762 -0.047 0.000 1.446 138 H HN -0.046 nan 8.280 nan 0.000 0.493 139 P HA -0.176 nan 4.420 nan 0.000 0.217 139 P C 1.104 178.500 177.300 0.161 0.000 1.148 139 P CA 1.605 64.740 63.100 0.058 0.000 0.828 139 P CB 0.129 31.805 31.700 -0.040 0.000 0.783 140 A N -0.373 122.679 122.820 0.387 0.000 1.978 140 A HA -0.138 4.182 4.320 0.000 0.000 0.220 140 A C 2.341 179.934 177.584 0.015 0.000 1.170 140 A CA 1.334 53.442 52.037 0.118 0.000 0.636 140 A CB -1.369 17.595 19.000 -0.060 0.000 0.810 140 A HN 0.189 nan 8.150 nan 0.000 0.448 141 I N -1.412 119.174 120.570 0.026 0.000 2.585 141 I HA -0.160 4.010 4.170 0.000 0.000 0.254 141 I C 2.461 178.554 176.117 -0.040 0.000 1.129 141 I CA 0.637 61.908 61.300 -0.048 0.000 1.455 141 I CB -0.235 37.717 38.000 -0.080 0.000 1.111 141 I HN 0.356 nan 8.210 nan 0.000 0.433 142 Q N 0.687 120.483 119.800 -0.007 0.000 2.364 142 Q HA -0.135 4.205 4.340 0.000 0.000 0.209 142 Q C 0.989 176.983 176.000 -0.010 0.000 0.977 142 Q CA 0.944 56.737 55.803 -0.017 0.000 0.885 142 Q CB -0.034 28.699 28.738 -0.008 0.000 0.941 142 Q HN 0.462 nan 8.270 nan 0.000 0.464 143 N N 0.434 119.133 118.700 -0.002 0.000 2.230 143 N HA -0.004 4.736 4.740 0.000 0.000 0.202 143 N C -0.634 174.873 175.510 -0.005 0.000 1.119 143 N CA 0.193 53.243 53.050 0.000 0.000 0.851 143 N CB 0.524 39.015 38.487 0.007 0.000 0.990 143 N HN 0.174 nan 8.380 nan 0.000 0.497 144 D N 1.139 121.529 120.400 -0.017 0.000 2.277 144 D HA 0.049 4.689 4.640 0.000 0.000 0.249 144 D C 0.282 176.586 176.300 0.006 0.000 1.134 144 D CA -0.168 53.822 54.000 -0.018 0.000 0.863 144 D CB 1.311 42.083 40.800 -0.046 0.000 1.143 144 D HN -0.021 nan 8.370 nan 0.000 0.458 145 D N 2.352 122.763 120.400 0.019 0.000 2.264 145 D HA -0.120 4.520 4.640 0.000 0.000 0.208 145 D C 0.621 176.968 176.300 0.079 0.000 0.966 145 D CA 0.906 54.931 54.000 0.043 0.000 0.864 145 D CB 0.475 41.294 40.800 0.031 0.000 0.933 145 D HN 0.543 nan 8.370 nan 0.000 0.499 146 D N -0.378 120.066 120.400 0.074 0.000 2.366 146 D HA 0.083 4.723 4.640 0.000 0.000 0.205 146 D C 1.913 178.339 176.300 0.210 0.000 1.022 146 D CA 0.166 54.243 54.000 0.129 0.000 0.868 146 D CB 0.795 41.641 40.800 0.075 0.000 0.953 146 D HN 0.255 nan 8.370 nan 0.000 0.514 147 L N 0.487 121.744 121.223 0.056 0.000 2.878 147 L HA 0.044 4.384 4.340 0.000 0.000 0.253 147 L C 2.111 178.757 176.870 -0.373 0.000 1.135 147 L CA 0.134 54.877 54.840 -0.162 0.000 0.943 147 L CB 0.269 42.223 42.059 -0.175 0.000 1.307 147 L HN -0.124 nan 8.230 nan 0.000 0.545 148 S N 0.915 116.534 115.700 -0.136 0.000 2.440 148 S HA -0.205 4.265 4.470 0.000 0.000 0.238 148 S C 1.816 176.349 174.600 -0.112 0.000 1.010 148 S CA 0.918 59.046 58.200 -0.119 0.000 0.972 148 S CB -0.677 62.513 63.200 -0.018 0.000 0.774 148 S HN 0.672 nan 8.310 nan 0.000 0.501 149 W N 1.053 122.349 121.300 -0.005 0.000 2.350 149 W HA 0.032 4.692 4.660 0.000 0.000 0.289 149 W C 1.664 178.182 176.519 -0.002 0.000 1.215 149 W CA 0.276 57.618 57.345 -0.003 0.000 1.236 149 W CB -0.879 28.578 29.460 -0.005 0.000 1.130 149 W HN 0.351 nan 8.180 nan 0.000 0.541 150 I N 1.213 121.167 120.570 -1.026 0.000 3.334 150 I HA -0.153 4.017 4.170 0.000 0.000 0.282 150 I C 1.278 177.179 176.117 -0.361 0.000 1.313 150 I CA 0.592 61.311 61.300 -0.967 0.000 1.396 150 I CB -0.122 37.035 38.000 -1.405 0.000 1.054 150 I HN -0.047 nan 8.210 nan 0.000 0.495 151 C N 1.113 120.282 119.300 -0.219 0.000 2.594 151 C HA 0.346 4.806 4.460 0.000 0.000 0.265 151 C C 1.583 176.552 174.990 -0.034 0.000 1.351 151 C CA -0.351 58.601 59.018 -0.109 0.000 1.744 151 C CB -1.494 26.196 27.740 -0.084 0.000 1.890 151 C HN 0.528 nan 8.230 nan 0.000 0.551 152 A N 1.475 124.300 122.820 0.008 0.000 2.498 152 A HA 0.156 4.476 4.320 0.000 0.000 0.239 152 A C 1.034 178.641 177.584 0.039 0.000 1.068 152 A CA 0.221 52.285 52.037 0.044 0.000 0.766 152 A CB 0.244 19.300 19.000 0.093 0.000 1.003 152 A HN 0.452 nan 8.150 nan 0.000 0.497 153 D N 1.176 121.597 120.400 0.034 0.000 2.158 153 D HA -0.178 4.462 4.640 0.000 0.000 0.197 153 D C 1.133 177.460 176.300 0.044 0.000 0.995 153 D CA 1.993 56.013 54.000 0.032 0.000 0.846 153 D CB -0.209 40.606 40.800 0.026 0.000 0.941 153 D HN 0.817 nan 8.370 nan 0.000 0.456 154 D N -0.178 120.255 120.400 0.055 0.000 2.363 154 D HA -0.102 4.538 4.640 0.000 0.000 0.226 154 D C 1.284 177.633 176.300 0.082 0.000 1.020 154 D CA 0.406 54.443 54.000 0.062 0.000 0.892 154 D CB -0.183 40.653 40.800 0.059 0.000 0.900 154 D HN 0.067 nan 8.370 nan 0.000 0.531 155 Q N -0.051 119.801 119.800 0.088 0.000 2.282 155 Q HA 0.308 4.648 4.340 0.000 0.000 0.206 155 Q C 0.294 176.339 176.000 0.075 0.000 0.878 155 Q CA -0.016 55.851 55.803 0.107 0.000 0.944 155 Q CB 0.731 29.543 28.738 0.123 0.000 1.100 155 Q HN 0.402 nan 8.270 nan 0.000 0.509 156 A N 1.808 124.667 122.820 0.065 0.000 2.520 156 A HA 0.061 4.381 4.320 0.000 0.000 0.245 156 A C 0.249 177.899 177.584 0.109 0.000 1.072 156 A CA 0.103 52.182 52.037 0.069 0.000 0.761 156 A CB 0.041 19.075 19.000 0.055 0.000 1.004 156 A HN 0.417 nan 8.150 nan 0.000 0.499 157 D N 0.728 121.218 120.400 0.151 0.000 2.837 157 D HA -0.223 4.417 4.640 0.000 0.000 0.230 157 D C 1.393 177.821 176.300 0.213 0.000 1.152 157 D CA 1.228 55.402 54.000 0.290 0.000 0.736 157 D CB -0.573 40.424 40.800 0.327 0.000 1.084 157 D HN 0.947 nan 8.370 nan 0.000 0.429 158 R N -0.211 120.351 120.500 0.103 0.000 2.117 158 R HA -0.133 4.207 4.340 0.000 0.000 0.243 158 R C 2.054 178.356 176.300 0.003 0.000 1.143 158 R CA 1.504 57.646 56.100 0.070 0.000 0.968 158 R CB -0.709 29.641 30.300 0.084 0.000 0.863 158 R HN 0.268 nan 8.270 nan 0.000 0.444 159 V N 1.098 120.938 119.914 -0.124 0.000 2.407 159 V HA -0.179 3.941 4.120 0.000 0.000 0.248 159 V C 1.625 177.542 176.094 -0.295 0.000 1.055 159 V CA 1.554 63.688 62.300 -0.277 0.000 1.049 159 V CB -0.446 31.081 31.823 -0.492 0.000 0.662 159 V HN 0.347 nan 8.190 nan 0.000 0.455 160 F N 0.097 120.054 119.950 0.013 0.000 2.748 160 F HA 0.129 4.656 4.527 0.000 0.000 0.299 160 F C 2.233 178.038 175.800 0.008 0.000 1.154 160 F CA 0.636 58.641 58.000 0.008 0.000 1.446 160 F CB -0.083 38.922 39.000 0.007 0.000 1.112 160 F HN 0.050 nan 8.300 nan 0.000 0.584 161 R N -0.243 120.340 120.500 0.138 0.000 2.509 161 R HA 0.268 4.608 4.340 0.000 0.000 0.300 161 R C 1.218 177.547 176.300 0.047 0.000 0.985 161 R CA 0.447 56.602 56.100 0.092 0.000 1.092 161 R CB 0.511 30.865 30.300 0.090 0.000 1.237 161 R HN 0.233 nan 8.270 nan 0.000 0.546 162 G N 1.399 110.212 108.800 0.022 0.000 2.143 162 G HA2 -0.261 3.699 3.960 0.000 0.000 0.248 162 G HA3 -0.261 3.699 3.960 0.000 0.000 0.248 162 G C 0.571 175.472 174.900 0.001 0.000 0.991 162 G CA 0.007 45.108 45.100 0.001 0.000 0.689 162 G HN 0.306 nan 8.290 nan 0.000 0.522 163 L N 0.477 121.705 121.223 0.009 0.000 2.599 163 L HA 0.143 4.483 4.340 0.000 0.000 0.230 163 L C 1.576 178.457 176.870 0.018 0.000 1.141 163 L CA 0.458 55.309 54.840 0.019 0.000 0.877 163 L CB -0.421 41.666 42.059 0.046 0.000 1.009 163 L HN 0.220 nan 8.230 nan 0.000 0.447 164 T N -0.315 114.239 114.554 -0.001 0.000 2.788 164 T HA 0.219 4.569 4.350 0.000 0.000 0.287 164 T C 1.425 176.122 174.700 -0.004 0.000 1.007 164 T CA 0.255 62.355 62.100 0.000 0.000 1.005 164 T CB 1.790 70.638 68.868 -0.034 0.000 1.012 164 T HN 0.309 nan 8.240 nan 0.000 0.530 165 G N 0.327 109.129 108.800 0.003 0.000 2.418 165 G HA2 -0.080 3.880 3.960 0.000 0.000 0.217 165 G HA3 -0.080 3.880 3.960 0.000 0.000 0.217 165 G C 1.687 176.583 174.900 -0.006 0.000 1.158 165 G CA 0.787 45.887 45.100 -0.000 0.000 0.771 165 G HN 0.762 nan 8.290 nan 0.000 0.545 166 A N 0.744 123.555 122.820 -0.014 0.000 1.969 166 A HA 0.238 4.558 4.320 0.000 0.000 0.218 166 A C 2.638 180.205 177.584 -0.028 0.000 1.169 166 A CA 1.873 53.895 52.037 -0.024 0.000 0.635 166 A CB -0.830 18.139 19.000 -0.051 0.000 0.810 166 A HN 0.466 nan 8.150 nan 0.000 0.445 167 G N -0.289 108.492 108.800 -0.031 0.000 2.433 167 G HA2 -0.214 3.746 3.960 0.000 0.000 0.216 167 G HA3 -0.214 3.746 3.960 0.000 0.000 0.216 167 G C 1.772 176.663 174.900 -0.015 0.000 1.186 167 G CA 0.854 45.938 45.100 -0.027 0.000 0.779 167 G HN 0.545 nan 8.290 nan 0.000 0.543 168 R N -0.049 120.444 120.500 -0.013 0.000 2.096 168 R HA 0.040 4.380 4.340 0.000 0.000 0.235 168 R C 2.841 179.136 176.300 -0.008 0.000 1.127 168 R CA 1.037 57.131 56.100 -0.010 0.000 0.968 168 R CB -0.227 30.064 30.300 -0.014 0.000 0.861 168 R HN 0.274 nan 8.270 nan 0.000 0.440 169 R N 0.268 120.763 120.500 -0.007 0.000 2.070 169 R HA -0.115 4.225 4.340 0.000 0.000 0.233 169 R C 2.053 178.352 176.300 -0.003 0.000 1.137 169 R CA 1.666 57.764 56.100 -0.003 0.000 0.945 169 R CB -0.481 29.820 30.300 0.001 0.000 0.845 169 R HN 0.165 nan 8.270 nan 0.000 0.430 170 N N 1.013 119.709 118.700 -0.006 0.000 2.348 170 N HA -0.149 4.591 4.740 0.000 0.000 0.185 170 N C 0.954 176.462 175.510 -0.003 0.000 1.019 170 N CA 1.115 54.162 53.050 -0.006 0.000 0.880 170 N CB 0.125 38.604 38.487 -0.013 0.000 0.965 170 N HN 0.106 nan 8.380 nan 0.000 0.437 171 R N -0.833 119.665 120.500 -0.004 0.000 2.356 171 R HA 0.197 4.537 4.340 0.000 0.000 0.234 171 R C 0.650 176.949 176.300 -0.001 0.000 0.929 171 R CA 0.489 56.588 56.100 -0.002 0.000 1.084 171 R CB -0.013 30.286 30.300 -0.001 0.000 1.105 171 R HN 0.232 nan 8.270 nan 0.000 0.515 172 G N 1.531 110.330 108.800 -0.001 0.000 2.246 172 G HA2 -0.257 3.703 3.960 0.000 0.000 0.273 172 G HA3 -0.257 3.703 3.960 0.000 0.000 0.273 172 G C 0.416 175.314 174.900 -0.002 0.000 1.055 172 G CA -0.033 45.066 45.100 -0.001 0.000 0.851 172 G HN 0.350 nan 8.290 nan 0.000 0.500 173 L N -0.049 121.172 121.223 -0.004 0.000 2.607 173 L HA 0.134 4.474 4.340 0.000 0.000 0.228 173 L C 2.557 179.423 176.870 -0.008 0.000 1.123 173 L CA 0.638 55.474 54.840 -0.007 0.000 0.890 173 L CB 0.030 42.084 42.059 -0.009 0.000 1.103 173 L HN 0.293 nan 8.230 nan 0.000 0.468 174 S N 0.393 116.089 115.700 -0.005 0.000 2.351 174 S HA -0.092 4.378 4.470 0.000 0.000 0.220 174 S C 1.319 175.916 174.600 -0.006 0.000 1.035 174 S CA 1.113 59.310 58.200 -0.006 0.000 1.031 174 S CB -0.470 62.729 63.200 -0.002 0.000 0.928 174 S HN 0.524 nan 8.310 nan 0.000 0.433 175 G N 0.734 109.531 108.800 -0.004 0.000 2.398 175 G HA2 0.217 4.177 3.960 0.000 0.000 0.246 175 G HA3 0.217 4.177 3.960 0.000 0.000 0.246 175 G C 0.297 175.194 174.900 -0.006 0.000 1.289 175 G CA -0.371 44.727 45.100 -0.004 0.000 0.869 175 G HN 0.355 nan 8.290 nan 0.000 0.543 176 K N 1.734 122.130 120.400 -0.007 0.000 2.361 176 K HA 0.132 4.452 4.320 0.000 0.000 0.194 176 K C 1.632 178.228 176.600 -0.006 0.000 1.032 176 K CA 0.491 56.774 56.287 -0.008 0.000 1.048 176 K CB 0.861 33.355 32.500 -0.009 0.000 0.842 176 K HN 0.536 nan 8.250 nan 0.000 0.526 177 G N 1.186 109.983 108.800 -0.005 0.000 3.414 177 G HA2 0.087 4.047 3.960 0.000 0.000 0.196 177 G HA3 0.087 4.047 3.960 0.000 0.000 0.196 177 G C -0.888 174.010 174.900 -0.003 0.000 1.486 177 G CA -0.457 44.641 45.100 -0.004 0.000 0.811 177 G HN -0.036 nan 8.290 nan 0.000 0.704 178 K N 0.623 121.021 120.400 -0.002 0.000 2.550 178 K HA 0.257 4.577 4.320 0.000 0.000 0.280 178 K C 1.162 177.761 176.600 -0.001 0.000 0.987 178 K CA 1.304 57.590 56.287 -0.001 0.000 1.048 178 K CB -0.078 32.421 32.500 -0.001 0.000 0.879 178 K HN 1.223 nan 8.250 nan 0.000 0.491 179 G N 1.801 110.601 108.800 -0.000 0.000 2.199 179 G HA2 -0.300 3.660 3.960 0.000 0.000 0.254 179 G HA3 -0.300 3.660 3.960 0.000 0.000 0.254 179 G C 0.371 175.271 174.900 -0.000 0.000 0.982 179 G CA 0.583 45.683 45.100 0.000 0.000 0.632 179 G HN 0.798 nan 8.290 nan 0.000 0.529 180 S N -0.270 115.429 115.700 -0.001 0.000 2.601 180 S HA 0.436 4.906 4.470 0.000 0.000 0.244 180 S C 1.192 175.791 174.600 -0.002 0.000 1.001 180 S CA 0.779 58.977 58.200 -0.002 0.000 0.984 180 S CB 0.676 63.874 63.200 -0.003 0.000 0.842 180 S HN 0.329 nan 8.310 nan 0.000 0.474 181 E N 2.510 122.709 120.200 -0.001 0.000 2.153 181 E HA -0.046 4.304 4.350 0.000 0.000 0.194 181 E C 1.409 178.008 176.600 -0.001 0.000 0.988 181 E CA 1.130 57.529 56.400 -0.001 0.000 0.811 181 E CB -0.111 29.588 29.700 -0.001 0.000 0.746 181 E HN 0.618 nan 8.360 nan 0.000 0.466 182 K N -0.519 119.881 120.400 -0.000 0.000 2.387 182 K HA 0.140 4.460 4.320 0.000 0.000 0.203 182 K C 1.291 177.891 176.600 0.000 0.000 1.030 182 K CA 0.721 57.008 56.287 0.000 0.000 1.099 182 K CB 0.924 33.424 32.500 0.000 0.000 0.863 182 K HN 0.173 nan 8.250 nan 0.000 0.529 183 T N -1.773 112.780 114.554 -0.000 0.000 3.045 183 T HA 0.079 4.429 4.350 0.000 0.000 0.239 183 T C 1.006 175.705 174.700 -0.001 0.000 1.008 183 T CA -0.184 61.916 62.100 -0.000 0.000 1.143 183 T CB 0.098 68.966 68.868 -0.001 0.000 0.894 183 T HN -0.024 nan 8.240 nan 0.000 0.451 184 R N 2.881 123.380 120.500 -0.002 0.000 2.357 184 R HA 0.335 4.675 4.340 0.000 0.000 0.296 184 R C -1.745 174.554 176.300 -0.002 0.000 1.052 184 R CA -1.796 54.302 56.100 -0.003 0.000 0.988 184 R CB 1.000 31.297 30.300 -0.005 0.000 1.025 184 R HN 0.132 nan 8.270 nan 0.000 0.469 185 P HA 0.041 nan 4.420 nan 0.000 0.245 185 P C -0.929 176.370 177.300 -0.000 0.000 1.206 185 P CA 0.361 63.460 63.100 -0.002 0.000 0.781 185 P CB 0.528 32.227 31.700 -0.002 0.000 0.994 186 S N -1.862 113.838 115.700 0.001 0.000 2.565 186 S HA 0.284 4.754 4.470 0.000 0.000 0.274 186 S C 0.505 175.107 174.600 0.003 0.000 1.144 186 S CA -0.830 57.372 58.200 0.003 0.000 0.849 186 S CB 0.414 63.617 63.200 0.006 0.000 1.103 186 S HN -0.149 nan 8.310 nan 0.000 0.455 187 L N 1.168 122.394 121.223 0.004 0.000 2.046 187 L HA 0.014 4.354 4.340 0.000 0.000 0.208 187 L C 2.969 179.842 176.870 0.005 0.000 1.077 187 L CA 1.625 56.468 54.840 0.004 0.000 0.747 187 L CB -0.459 41.603 42.059 0.005 0.000 0.896 187 L HN 0.856 nan 8.230 nan 0.000 0.432 188 R N 0.365 120.869 120.500 0.006 0.000 2.073 188 R HA -0.190 4.150 4.340 0.000 0.000 0.234 188 R C 2.612 178.915 176.300 0.005 0.000 1.134 188 R CA 1.877 57.980 56.100 0.006 0.000 0.952 188 R CB -0.232 30.073 30.300 0.008 0.000 0.850 188 R HN 0.458 nan 8.270 nan 0.000 0.433 189 S N 0.119 115.822 115.700 0.005 0.000 2.442 189 S HA -0.063 4.407 4.470 0.000 0.000 0.236 189 S C 1.144 175.746 174.600 0.002 0.000 1.007 189 S CA 1.034 59.236 58.200 0.003 0.000 0.965 189 S CB -0.163 63.039 63.200 0.003 0.000 0.773 189 S HN 0.351 nan 8.310 nan 0.000 0.504 190 N N 1.341 120.042 118.700 0.002 0.000 2.322 190 N HA 0.221 4.961 4.740 0.000 0.000 0.216 190 N C 1.127 176.638 175.510 0.002 0.000 1.144 190 N CA 0.661 53.712 53.050 0.002 0.000 0.830 190 N CB 0.319 38.806 38.487 0.001 0.000 1.034 190 N HN 0.686 nan 8.380 nan 0.000 0.484 191 G N 0.499 109.300 108.800 0.002 0.000 2.168 191 G HA2 -0.298 3.662 3.960 0.000 0.000 0.263 191 G HA3 -0.298 3.662 3.960 0.000 0.000 0.263 191 G C 0.730 175.632 174.900 0.002 0.000 0.977 191 G CA 0.495 45.597 45.100 0.002 0.000 0.659 191 G HN 0.716 nan 8.290 nan 0.000 0.533 192 G N -0.727 108.075 108.800 0.003 0.000 2.256 192 G HA2 -0.197 3.763 3.960 0.000 0.000 0.272 192 G HA3 -0.197 3.763 3.960 0.000 0.000 0.272 192 G C 0.515 175.416 174.900 0.002 0.000 1.076 192 G CA 1.203 46.305 45.100 0.003 0.000 0.882 192 G HN 1.109 nan 8.290 nan 0.000 0.497 193 K N -0.637 119.764 120.400 0.002 0.000 2.374 193 K HA 0.560 4.880 4.320 0.000 0.000 0.202 193 K C 1.476 178.077 176.600 0.001 0.000 1.040 193 K CA 0.320 56.608 56.287 0.001 0.000 1.085 193 K CB 0.987 33.488 32.500 0.001 0.000 0.873 193 K HN 0.578 nan 8.250 nan 0.000 0.539 194 A N 0.000 122.821 122.820 0.002 0.000 2.254 194 A HA 0.000 4.320 4.320 0.000 0.000 0.244 194 A CA 0.000 52.038 52.037 0.002 0.000 0.836 194 A CB 0.000 19.001 19.000 0.001 0.000 0.831 194 A HN 0.000 nan 8.150 nan 0.000 0.486