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 1yqw_1_B DATA FIRST_RESID 3 DATA SEQUENCE AKHRPSVVWL HNAECTGCTE AAIRTIKPYI DALILDTISL DYQETIMAAA DATA SEQUENCE GEAAEAALHQ ALEGKDGYYL VVEGGLPTID GGQWGMVAGH PMIETTKKAA DATA SEQUENCE AKAKGIICIG TCSAYGGVQK AKPNPSQAKG VSEALGVKTI NIPGCPPNPI DATA SEQUENCE NFVGAVVHVL TKGIPDLDEN GRPKLFYGEL VHDNCPRLPH FEASEFAPSF DATA SEQUENCE DSEEAKKGFC LYELGCKGPV TYNNCPKVLF NQVNWPVQAG HPCLGCSEPD DATA SEQUENCE FWDTMTPFYE QG 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.612 177.584 0.047 0.000 1.274 3 A CA 0.000 52.057 52.037 0.033 0.000 0.836 3 A CB 0.000 19.018 19.000 0.030 0.000 0.831 4 K N 3.070 123.497 120.400 0.045 0.000 2.322 4 K HA 0.374 4.694 4.320 -0.001 0.000 0.283 4 K C 0.207 176.858 176.600 0.085 0.000 1.042 4 K CA -0.368 55.959 56.287 0.066 0.000 0.958 4 K CB 0.648 33.178 32.500 0.050 0.000 0.984 4 K HN 0.770 nan 8.250 nan 0.000 0.473 5 H N 3.559 122.646 119.070 0.029 0.000 3.064 5 H HA 0.002 4.558 4.556 -0.001 0.000 0.329 5 H C -0.680 174.674 175.328 0.043 0.000 1.020 5 H CA 0.588 56.659 56.048 0.038 0.000 1.402 5 H CB 0.584 30.370 29.762 0.040 0.000 1.379 5 H HN 0.579 nan 8.280 nan 0.000 0.594 6 R N 5.454 125.673 120.500 -0.469 0.000 2.460 6 R HA 0.269 4.609 4.340 -0.001 0.000 0.303 6 R C -2.414 173.649 176.300 -0.395 0.000 0.968 6 R CA -1.932 53.998 56.100 -0.284 0.000 0.889 6 R CB 1.142 31.354 30.300 -0.146 0.000 1.123 6 R HN 0.544 nan 8.270 nan 0.000 0.455 7 P HA -0.091 nan 4.420 nan 0.000 0.262 7 P C -0.450 176.929 177.300 0.132 0.000 1.182 7 P CA 0.310 63.491 63.100 0.135 0.000 0.761 7 P CB 0.698 32.483 31.700 0.143 0.000 0.795 8 S N 2.907 118.750 115.700 0.239 0.000 2.505 8 S HA 0.255 4.725 4.470 -0.001 0.000 0.276 8 S C -0.306 174.491 174.600 0.328 0.000 1.274 8 S CA -0.436 57.908 58.200 0.240 0.000 1.053 8 S CB -0.211 63.149 63.200 0.267 0.000 0.919 8 S HN 0.144 nan 8.310 nan 0.000 0.490 9 V N 6.516 126.592 119.914 0.271 0.000 2.409 9 V HA 0.418 4.537 4.120 -0.001 0.000 0.291 9 V C -0.338 175.936 176.094 0.300 0.000 1.020 9 V CA -0.749 61.736 62.300 0.310 0.000 0.848 9 V CB 1.714 33.698 31.823 0.269 0.000 0.990 9 V HN 0.736 nan 8.190 nan 0.000 0.430 10 V N 4.528 124.619 119.914 0.295 0.000 2.394 10 V HA 0.420 4.540 4.120 -0.001 0.000 0.282 10 V C -0.645 175.655 176.094 0.343 0.000 1.031 10 V CA -0.540 61.913 62.300 0.255 0.000 0.881 10 V CB 1.709 33.540 31.823 0.014 0.000 0.982 10 V HN 0.880 nan 8.190 nan 0.000 0.451 11 W N 7.036 128.471 121.300 0.225 0.000 2.411 11 W HA 0.630 5.290 4.660 -0.000 0.000 0.317 11 W C -1.559 175.083 176.519 0.205 0.000 1.030 11 W CA -1.258 56.185 57.345 0.163 0.000 1.239 11 W CB 1.454 30.988 29.460 0.124 0.000 1.304 11 W HN 0.401 nan 8.180 nan 0.000 0.437 12 L N 5.926 127.391 121.223 0.405 0.000 2.317 12 L HA 0.299 4.639 4.340 -0.001 0.000 0.281 12 L C -0.504 176.516 176.870 0.249 0.000 1.024 12 L CA -1.011 54.043 54.840 0.356 0.000 0.810 12 L CB 1.608 43.780 42.059 0.189 0.000 1.240 12 L HN 0.288 nan 8.230 nan 0.000 0.427 13 H N 1.630 120.896 119.070 0.326 0.000 2.504 13 H HA 0.368 4.923 4.556 -0.000 0.000 0.322 13 H C -0.497 174.930 175.328 0.166 0.000 1.055 13 H CA -0.258 55.932 56.048 0.237 0.000 1.231 13 H CB 1.122 30.987 29.762 0.172 0.000 1.417 13 H HN 0.583 nan 8.280 nan 0.000 0.472 14 N N 1.153 119.983 118.700 0.217 0.000 2.123 14 N HA 0.449 5.189 4.740 -0.001 0.000 0.202 14 N C -0.291 175.303 175.510 0.140 0.000 1.383 14 N CA -0.667 52.478 53.050 0.157 0.000 0.990 14 N CB 0.420 38.974 38.487 0.111 0.000 1.258 14 N HN 0.504 nan 8.380 nan 0.000 0.335 15 A N 0.879 123.765 122.820 0.110 0.000 2.671 15 A HA 0.349 4.669 4.320 -0.001 0.000 0.306 15 A C -0.873 176.770 177.584 0.098 0.000 1.473 15 A CA 0.164 52.259 52.037 0.096 0.000 1.155 15 A CB -0.995 18.053 19.000 0.080 0.000 1.123 15 A HN 0.536 nan 8.150 nan 0.000 0.545 16 E N 0.148 120.415 120.200 0.112 0.000 2.449 16 E HA 0.465 4.814 4.350 -0.001 0.000 0.278 16 E C 0.111 176.775 176.600 0.106 0.000 0.992 16 E CA -0.249 56.226 56.400 0.126 0.000 0.807 16 E CB 0.329 30.137 29.700 0.179 0.000 1.350 16 E HN 0.543 nan 8.360 nan 0.000 0.462 17 C N -1.176 118.188 119.300 0.106 0.000 3.038 17 C HA 0.420 4.880 4.460 -0.001 0.000 0.279 17 C C 0.649 175.688 174.990 0.081 0.000 1.276 17 C CA 0.538 59.602 59.018 0.078 0.000 1.697 17 C CB -1.274 26.509 27.740 0.072 0.000 2.032 17 C HN 0.820 nan 8.230 nan 0.000 0.636 18 T N -0.041 114.589 114.554 0.127 0.000 6.974 18 T HA -0.192 4.158 4.350 -0.001 0.000 0.287 18 T C 1.248 176.008 174.700 0.101 0.000 2.146 18 T CA 1.416 63.597 62.100 0.134 0.000 3.451 18 T CB -2.075 66.819 68.868 0.044 0.000 1.630 18 T HN 0.923 nan 8.240 nan 0.000 1.173 19 G N -0.184 108.672 108.800 0.094 0.000 2.432 19 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.219 19 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.219 19 G C 1.725 176.676 174.900 0.085 0.000 1.135 19 G CA 1.354 46.501 45.100 0.078 0.000 0.767 19 G HN 0.707 nan 8.290 nan 0.000 0.550 20 C N 0.233 119.595 119.300 0.105 0.000 2.446 20 C HA 0.012 4.472 4.460 -0.001 0.000 0.277 20 C C 3.214 178.274 174.990 0.116 0.000 1.275 20 C CA 1.423 60.490 59.018 0.082 0.000 1.727 20 C CB -0.956 26.815 27.740 0.052 0.000 2.010 20 C HN 0.435 nan 8.230 nan 0.000 0.486 21 T N 0.793 115.456 114.554 0.182 0.000 2.665 21 T HA -0.175 4.174 4.350 -0.001 0.000 0.268 21 T C 1.749 176.466 174.700 0.030 0.000 1.035 21 T CA 1.462 63.611 62.100 0.081 0.000 1.151 21 T CB -0.301 68.576 68.868 0.015 0.000 0.862 21 T HN 0.574 nan 8.240 nan 0.000 0.438 22 E N 1.022 121.246 120.200 0.040 0.000 2.085 22 E HA -0.114 4.236 4.350 -0.001 0.000 0.194 22 E C 2.597 179.231 176.600 0.056 0.000 0.994 22 E CA 1.236 57.655 56.400 0.033 0.000 0.801 22 E CB -0.465 29.253 29.700 0.030 0.000 0.743 22 E HN 0.518 nan 8.360 nan 0.000 0.453 23 A N 1.728 124.590 122.820 0.070 0.000 1.883 23 A HA -0.144 4.175 4.320 -0.001 0.000 0.217 23 A C 2.488 180.138 177.584 0.108 0.000 1.186 23 A CA 2.305 54.397 52.037 0.093 0.000 0.624 23 A CB -0.747 18.313 19.000 0.099 0.000 0.822 23 A HN 0.286 nan 8.150 nan 0.000 0.444 24 A N 0.677 123.567 122.820 0.116 0.000 1.917 24 A HA -0.178 4.142 4.320 -0.001 0.000 0.219 24 A C 2.070 179.757 177.584 0.173 0.000 1.182 24 A CA 1.771 53.934 52.037 0.210 0.000 0.633 24 A CB -0.927 18.258 19.000 0.308 0.000 0.819 24 A HN 1.154 nan 8.150 nan 0.000 0.448 25 I N -4.054 116.580 120.570 0.106 0.000 3.444 25 I HA 0.008 4.178 4.170 -0.001 0.000 0.287 25 I C 1.324 177.487 176.117 0.076 0.000 1.302 25 I CA 0.502 61.852 61.300 0.084 0.000 1.368 25 I CB -0.100 37.927 38.000 0.045 0.000 1.048 25 I HN 0.005 nan 8.210 nan 0.000 0.487 26 R N 1.163 121.705 120.500 0.070 0.000 2.310 26 R HA 0.149 4.489 4.340 -0.001 0.000 0.202 26 R C 0.902 177.190 176.300 -0.021 0.000 0.933 26 R CA 0.142 56.270 56.100 0.045 0.000 1.054 26 R CB -0.926 29.414 30.300 0.068 0.000 0.985 26 R HN 0.376 nan 8.270 nan 0.000 0.489 27 T N 1.272 115.814 114.554 -0.020 0.000 2.946 27 T HA 0.144 4.494 4.350 -0.001 0.000 0.311 27 T C 1.336 175.833 174.700 -0.339 0.000 1.063 27 T CA 0.069 62.108 62.100 -0.102 0.000 1.139 27 T CB 0.402 69.258 68.868 -0.020 0.000 0.994 27 T HN 0.400 nan 8.240 nan 0.000 0.547 28 I N 0.834 121.142 120.570 -0.436 0.000 4.442 28 I HA 0.545 4.714 4.170 -0.001 0.000 0.331 28 I C 0.401 176.257 176.117 -0.435 0.000 1.364 28 I CA -0.364 60.412 61.300 -0.873 0.000 1.207 28 I CB 0.353 37.912 38.000 -0.734 0.000 1.298 28 I HN 0.368 nan 8.210 nan 0.000 0.463 29 K N 3.867 124.135 120.400 -0.219 0.000 2.827 29 K HA 0.471 4.791 4.320 -0.001 0.000 0.186 29 K C -2.710 173.855 176.600 -0.058 0.000 1.093 29 K CA -1.366 54.864 56.287 -0.095 0.000 0.993 29 K CB 1.302 33.759 32.500 -0.073 0.000 1.199 29 K HN 0.116 nan 8.250 nan 0.000 0.598 30 P HA 0.218 nan 4.420 nan 0.000 0.284 30 P C -0.506 176.784 177.300 -0.016 0.000 1.287 30 P CA -0.498 62.610 63.100 0.013 0.000 0.824 30 P CB 0.732 32.466 31.700 0.057 0.000 1.180 31 Y N -0.395 119.918 120.300 0.022 0.000 2.511 31 Y HA -0.044 4.505 4.550 -0.001 0.000 0.347 31 Y C 2.114 178.036 175.900 0.035 0.000 1.257 31 Y CA 0.119 58.236 58.100 0.028 0.000 1.469 31 Y CB -0.045 38.428 38.460 0.022 0.000 1.353 31 Y HN 0.184 nan 8.280 nan 0.000 0.617 32 I N 1.754 122.443 120.570 0.198 0.000 2.264 32 I HA -0.299 3.871 4.170 -0.001 0.000 0.248 32 I C 1.968 178.153 176.117 0.115 0.000 1.111 32 I CA 1.715 63.097 61.300 0.137 0.000 1.382 32 I CB -0.682 37.388 38.000 0.117 0.000 1.060 32 I HN 0.831 nan 8.210 nan 0.000 0.418 33 D N 0.673 121.144 120.400 0.118 0.000 2.097 33 D HA -0.158 4.481 4.640 -0.001 0.000 0.197 33 D C 2.054 178.394 176.300 0.067 0.000 0.984 33 D CA 1.470 55.513 54.000 0.072 0.000 0.826 33 D CB -1.002 39.824 40.800 0.044 0.000 0.973 33 D HN 0.364 nan 8.370 nan 0.000 0.460 34 A N 0.648 123.521 122.820 0.088 0.000 1.908 34 A HA -0.105 4.215 4.320 -0.001 0.000 0.218 34 A C 2.297 179.916 177.584 0.059 0.000 1.181 34 A CA 1.586 53.665 52.037 0.071 0.000 0.627 34 A CB -0.958 18.097 19.000 0.092 0.000 0.818 34 A HN 0.274 nan 8.150 nan 0.000 0.445 35 L N 0.514 121.779 121.223 0.070 0.000 1.989 35 L HA -0.166 4.174 4.340 -0.001 0.000 0.211 35 L C 2.337 179.237 176.870 0.050 0.000 1.071 35 L CA 2.482 57.355 54.840 0.055 0.000 0.749 35 L CB -0.449 41.652 42.059 0.069 0.000 0.890 35 L HN 0.619 nan 8.230 nan 0.000 0.431 36 I N -4.101 116.505 120.570 0.060 0.000 3.059 36 I HA -0.088 4.082 4.170 -0.001 0.000 0.270 36 I C 1.798 177.936 176.117 0.034 0.000 1.238 36 I CA 0.860 62.192 61.300 0.054 0.000 1.478 36 I CB -0.236 37.801 38.000 0.061 0.000 1.097 36 I HN 0.197 nan 8.210 nan 0.000 0.455 37 L N 0.604 121.845 121.223 0.030 0.000 2.249 37 L HA 0.104 4.444 4.340 -0.001 0.000 0.207 37 L C 1.561 178.439 176.870 0.013 0.000 1.090 37 L CA 0.694 55.546 54.840 0.020 0.000 0.802 37 L CB -0.270 41.801 42.059 0.020 0.000 0.947 37 L HN 0.208 nan 8.230 nan 0.000 0.453 38 D N -1.922 118.488 120.400 0.016 0.000 2.470 38 D HA 0.029 4.669 4.640 -0.001 0.000 0.238 38 D C 1.790 178.092 176.300 0.002 0.000 1.054 38 D CA 0.822 54.828 54.000 0.010 0.000 0.896 38 D CB 0.633 41.443 40.800 0.015 0.000 1.118 38 D HN 0.085 nan 8.370 nan 0.000 0.497 39 T N 0.564 115.120 114.554 0.003 0.000 3.056 39 T HA 0.262 4.612 4.350 -0.001 0.000 0.243 39 T C 1.119 175.809 174.700 -0.016 0.000 0.995 39 T CA 0.016 62.111 62.100 -0.008 0.000 1.091 39 T CB 0.979 69.841 68.868 -0.010 0.000 0.990 39 T HN 0.141 nan 8.240 nan 0.000 0.464 40 I N -1.370 119.199 120.570 -0.003 0.000 3.002 40 I HA 0.797 4.966 4.170 -0.001 0.000 0.310 40 I C -0.753 175.370 176.117 0.011 0.000 1.087 40 I CA -1.109 60.194 61.300 0.005 0.000 1.017 40 I CB 2.405 40.424 38.000 0.032 0.000 1.226 40 I HN -0.152 nan 8.210 nan 0.000 0.443 41 S N 3.667 119.375 115.700 0.014 0.000 2.474 41 S HA 0.438 4.908 4.470 -0.001 0.000 0.320 41 S C -0.684 173.970 174.600 0.090 0.000 1.067 41 S CA -0.585 57.629 58.200 0.023 0.000 1.127 41 S CB 0.378 63.560 63.200 -0.030 0.000 0.971 41 S HN 0.541 nan 8.310 nan 0.000 0.472 42 L N 5.378 126.662 121.223 0.103 0.000 2.363 42 L HA 0.462 4.802 4.340 -0.001 0.000 0.286 42 L C 0.196 177.145 176.870 0.132 0.000 1.106 42 L CA 0.533 55.463 54.840 0.151 0.000 0.859 42 L CB 0.401 42.549 42.059 0.149 0.000 1.223 42 L HN 0.566 nan 8.230 nan 0.000 0.446 43 D N 3.682 124.183 120.400 0.168 0.000 2.379 43 D HA 0.072 4.712 4.640 -0.001 0.000 0.208 43 D C -0.920 175.517 176.300 0.228 0.000 1.065 43 D CA 0.727 54.821 54.000 0.156 0.000 0.848 43 D CB 0.253 41.135 40.800 0.136 0.000 0.949 43 D HN 0.468 nan 8.370 nan 0.000 0.509 44 Y N 0.641 120.999 120.300 0.097 0.000 2.376 44 Y HA 0.314 4.864 4.550 -0.001 0.000 0.321 44 Y C -1.764 174.216 175.900 0.134 0.000 1.189 44 Y CA -0.595 57.562 58.100 0.095 0.000 1.069 44 Y CB 1.344 39.855 38.460 0.085 0.000 1.292 44 Y HN -0.359 nan 8.280 nan 0.000 0.430 45 Q N 5.375 124.981 119.800 -0.323 0.000 2.605 45 Q HA 0.162 4.502 4.340 -0.001 0.000 0.228 45 Q C -0.434 175.341 176.000 -0.375 0.000 0.805 45 Q CA -0.145 55.511 55.803 -0.244 0.000 0.894 45 Q CB 1.716 30.321 28.738 -0.220 0.000 1.469 45 Q HN 1.079 nan 8.270 nan 0.000 0.445 46 E N 0.312 120.298 120.200 -0.357 0.000 2.160 46 E HA -0.133 4.216 4.350 -0.001 0.000 0.195 46 E C 0.991 177.389 176.600 -0.336 0.000 0.991 46 E CA 1.993 58.168 56.400 -0.375 0.000 0.810 46 E CB 0.465 30.008 29.700 -0.261 0.000 0.742 46 E HN 0.587 nan 8.360 nan 0.000 0.466 47 T N 1.003 115.324 114.554 -0.389 0.000 2.821 47 T HA -0.098 4.251 4.350 -0.001 0.000 0.267 47 T C 1.942 176.510 174.700 -0.220 0.000 1.046 47 T CA 1.353 63.260 62.100 -0.321 0.000 1.139 47 T CB -0.105 68.571 68.868 -0.320 0.000 0.871 47 T HN 0.357 nan 8.240 nan 0.000 0.454 48 I N -1.519 118.922 120.570 -0.213 0.000 4.327 48 I HA 0.408 4.577 4.170 -0.001 0.000 0.331 48 I C 0.589 176.628 176.117 -0.131 0.000 1.348 48 I CA -0.676 60.532 61.300 -0.153 0.000 1.152 48 I CB -0.146 37.772 38.000 -0.137 0.000 1.151 48 I HN 0.096 nan 8.210 nan 0.000 0.410 49 M N 0.978 120.482 119.600 -0.161 0.000 2.243 49 M HA 0.566 5.046 4.480 -0.001 0.000 0.341 49 M C 1.146 177.390 176.300 -0.094 0.000 1.130 49 M CA 0.539 55.760 55.300 -0.130 0.000 1.162 49 M CB 1.353 33.843 32.600 -0.185 0.000 1.497 49 M HN 0.051 nan 8.290 nan 0.000 0.456 50 A N 3.032 125.816 122.820 -0.060 0.000 1.897 50 A HA 0.309 4.629 4.320 -0.001 0.000 0.215 50 A C 1.331 178.895 177.584 -0.033 0.000 1.181 50 A CA 1.134 53.147 52.037 -0.040 0.000 0.620 50 A CB -0.822 18.164 19.000 -0.023 0.000 0.821 50 A HN 1.020 nan 8.150 nan 0.000 0.443 51 A N -0.614 122.191 122.820 -0.025 0.000 2.407 51 A HA 0.595 4.914 4.320 -0.001 0.000 0.248 51 A C 0.341 177.915 177.584 -0.016 0.000 1.082 51 A CA 0.342 52.376 52.037 -0.006 0.000 0.785 51 A CB -0.029 18.984 19.000 0.023 0.000 1.020 51 A HN 1.462 nan 8.150 nan 0.000 0.489 52 A N 0.669 123.488 122.820 -0.001 0.000 2.485 52 A HA 0.903 5.223 4.320 -0.001 0.000 0.292 52 A C 0.855 178.452 177.584 0.022 0.000 1.147 52 A CA 0.241 52.277 52.037 -0.001 0.000 0.750 52 A CB 0.512 19.503 19.000 -0.014 0.000 1.331 52 A HN 2.845 nan 8.150 nan 0.000 0.419 53 G N 0.232 109.048 108.800 0.028 0.000 2.596 53 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.295 53 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.295 53 G C 0.681 175.612 174.900 0.051 0.000 1.240 53 G CA 0.865 45.984 45.100 0.032 0.000 0.985 53 G HN 0.925 nan 8.290 nan 0.000 0.555 54 E N 0.413 120.637 120.200 0.039 0.000 2.160 54 E HA -0.034 4.315 4.350 -0.001 0.000 0.195 54 E C 2.973 179.608 176.600 0.057 0.000 0.991 54 E CA 1.387 57.814 56.400 0.044 0.000 0.810 54 E CB -0.269 29.447 29.700 0.027 0.000 0.742 54 E HN 0.725 nan 8.360 nan 0.000 0.466 55 A N 1.499 124.350 122.820 0.052 0.000 1.902 55 A HA -0.085 4.235 4.320 -0.001 0.000 0.217 55 A C 2.387 180.025 177.584 0.089 0.000 1.181 55 A CA 1.594 53.666 52.037 0.058 0.000 0.623 55 A CB -0.509 18.515 19.000 0.040 0.000 0.818 55 A HN 0.293 nan 8.150 nan 0.000 0.443 56 A N -0.473 122.408 122.820 0.102 0.000 1.898 56 A HA -0.144 4.175 4.320 -0.001 0.000 0.216 56 A C 2.000 179.752 177.584 0.280 0.000 1.181 56 A CA 1.698 53.837 52.037 0.170 0.000 0.620 56 A CB -0.551 18.523 19.000 0.122 0.000 0.819 56 A HN 0.636 nan 8.150 nan 0.000 0.442 57 E N -0.146 120.173 120.200 0.199 0.000 2.085 57 E HA -0.183 4.166 4.350 -0.001 0.000 0.194 57 E C 2.127 178.798 176.600 0.120 0.000 0.994 57 E CA 1.165 57.657 56.400 0.154 0.000 0.801 57 E CB -0.242 29.527 29.700 0.115 0.000 0.743 57 E HN 0.560 nan 8.360 nan 0.000 0.453 58 A N 0.970 123.858 122.820 0.114 0.000 1.930 58 A HA -0.087 4.233 4.320 -0.001 0.000 0.217 58 A C 2.370 180.041 177.584 0.144 0.000 1.175 58 A CA 1.675 53.785 52.037 0.121 0.000 0.627 58 A CB -0.715 18.338 19.000 0.089 0.000 0.815 58 A HN 0.407 nan 8.150 nan 0.000 0.443 59 A N -0.314 122.596 122.820 0.150 0.000 1.908 59 A HA -0.084 4.235 4.320 -0.001 0.000 0.218 59 A C 2.121 179.793 177.584 0.147 0.000 1.181 59 A CA 1.826 53.960 52.037 0.161 0.000 0.627 59 A CB -0.662 18.458 19.000 0.201 0.000 0.818 59 A HN 0.699 nan 8.150 nan 0.000 0.445 60 L N -0.526 120.768 121.223 0.120 0.000 1.989 60 L HA -0.203 4.136 4.340 -0.001 0.000 0.211 60 L C 2.352 179.153 176.870 -0.115 0.000 1.071 60 L CA 3.002 57.732 54.840 -0.183 0.000 0.749 60 L CB -1.124 40.606 42.059 -0.548 0.000 0.890 60 L HN 0.656 nan 8.230 nan 0.000 0.431 61 H N -0.915 118.091 119.070 -0.108 0.000 2.353 61 H HA -0.160 4.396 4.556 -0.000 0.000 0.300 61 H C 2.225 177.517 175.328 -0.059 0.000 1.090 61 H CA 2.216 58.212 56.048 -0.087 0.000 1.327 61 H CB -0.051 29.683 29.762 -0.046 0.000 1.383 61 H HN 0.528 nan 8.280 nan 0.000 0.508 62 Q N -0.248 119.511 119.800 -0.069 0.000 2.096 62 Q HA -0.172 4.167 4.340 -0.001 0.000 0.204 62 Q C 2.536 178.471 176.000 -0.109 0.000 0.982 62 Q CA 1.520 57.265 55.803 -0.097 0.000 0.850 62 Q CB -0.184 28.564 28.738 0.017 0.000 0.901 62 Q HN 0.647 nan 8.270 nan 0.000 0.422 63 A N 0.658 123.423 122.820 -0.092 0.000 1.873 63 A HA -0.130 4.190 4.320 -0.001 0.000 0.215 63 A C 2.045 179.490 177.584 -0.232 0.000 1.186 63 A CA 0.976 52.952 52.037 -0.101 0.000 0.616 63 A CB -0.658 18.295 19.000 -0.077 0.000 0.823 63 A HN 0.295 nan 8.150 nan 0.000 0.442 64 L N -0.403 120.603 121.223 -0.361 0.000 2.127 64 L HA -0.146 4.194 4.340 -0.001 0.000 0.211 64 L C 1.785 178.572 176.870 -0.139 0.000 1.089 64 L CA 1.082 55.661 54.840 -0.435 0.000 0.757 64 L CB -0.435 41.426 42.059 -0.329 0.000 0.899 64 L HN 0.342 nan 8.230 nan 0.000 0.434 65 E N 0.427 120.510 120.200 -0.195 0.000 2.465 65 E HA 0.115 4.465 4.350 -0.001 0.000 0.191 65 E C 0.956 177.526 176.600 -0.049 0.000 1.053 65 E CA 0.046 56.361 56.400 -0.142 0.000 0.869 65 E CB 0.024 29.544 29.700 -0.299 0.000 0.977 65 E HN 0.298 nan 8.360 nan 0.000 0.483 66 G N 1.531 110.332 108.800 0.002 0.000 2.321 66 G HA2 -0.103 3.857 3.960 -0.001 0.000 0.237 66 G HA3 -0.103 3.857 3.960 -0.001 0.000 0.237 66 G C 0.860 175.789 174.900 0.049 0.000 1.282 66 G CA -0.218 44.911 45.100 0.048 0.000 0.886 66 G HN -0.049 nan 8.290 nan 0.000 0.528 67 K N 0.695 121.110 120.400 0.024 0.000 2.097 67 K HA -0.055 4.265 4.320 -0.001 0.000 0.206 67 K C 1.814 178.404 176.600 -0.017 0.000 1.049 67 K CA 1.380 57.666 56.287 -0.002 0.000 0.933 67 K CB 0.162 32.653 32.500 -0.016 0.000 0.717 67 K HN 0.526 nan 8.250 nan 0.000 0.442 68 D N -0.235 120.157 120.400 -0.014 0.000 2.340 68 D HA 0.095 4.735 4.640 -0.001 0.000 0.220 68 D C 0.760 177.065 176.300 0.008 0.000 1.039 68 D CA 0.850 54.819 54.000 -0.051 0.000 0.866 68 D CB 0.223 40.912 40.800 -0.185 0.000 0.913 68 D HN 0.266 nan 8.370 nan 0.000 0.523 69 G N 1.089 109.917 108.800 0.046 0.000 2.782 69 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.228 69 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.228 69 G C -0.715 174.255 174.900 0.116 0.000 1.372 69 G CA -0.222 44.885 45.100 0.012 0.000 0.862 69 G HN 0.324 nan 8.290 nan 0.000 0.547 70 Y N -3.503 116.743 120.300 -0.090 0.000 2.638 70 Y HA 0.762 5.312 4.550 -0.000 0.000 0.335 70 Y C -0.837 174.949 175.900 -0.190 0.000 1.155 70 Y CA -2.100 55.981 58.100 -0.030 0.000 1.046 70 Y CB 0.654 39.135 38.460 0.036 0.000 1.303 70 Y HN 0.765 nan 8.280 nan 0.000 0.460 71 Y N 1.691 122.097 120.300 0.177 0.000 2.419 71 Y HA 0.626 5.176 4.550 -0.001 0.000 0.328 71 Y C -0.678 175.372 175.900 0.249 0.000 1.162 71 Y CA -1.012 57.153 58.100 0.109 0.000 1.174 71 Y CB 1.891 40.389 38.460 0.064 0.000 1.228 71 Y HN 0.656 nan 8.280 nan 0.000 0.473 72 L N 2.856 124.265 121.223 0.309 0.000 2.325 72 L HA 0.672 5.012 4.340 -0.001 0.000 0.281 72 L C -1.384 175.544 176.870 0.096 0.000 1.004 72 L CA -0.656 54.326 54.840 0.237 0.000 0.823 72 L CB 1.258 43.447 42.059 0.218 0.000 1.236 72 L HN 0.420 nan 8.230 nan 0.000 0.415 73 V N 5.924 125.834 119.914 -0.006 0.000 2.394 73 V HA 0.541 4.661 4.120 -0.001 0.000 0.282 73 V C -0.337 175.557 176.094 -0.334 0.000 1.031 73 V CA -0.585 61.555 62.300 -0.267 0.000 0.881 73 V CB 1.743 33.182 31.823 -0.639 0.000 0.982 73 V HN 0.538 nan 8.190 nan 0.000 0.451 74 V N 4.561 124.308 119.914 -0.278 0.000 2.448 74 V HA 0.494 4.614 4.120 -0.001 0.000 0.295 74 V C -0.182 175.776 176.094 -0.226 0.000 1.025 74 V CA -0.618 61.569 62.300 -0.189 0.000 0.859 74 V CB 1.752 33.530 31.823 -0.075 0.000 0.988 74 V HN 0.961 nan 8.190 nan 0.000 0.431 75 E N 3.272 123.382 120.200 -0.150 0.000 2.176 75 E HA 0.643 4.993 4.350 -0.001 0.000 0.267 75 E C -0.048 176.573 176.600 0.035 0.000 0.893 75 E CA 0.192 56.556 56.400 -0.060 0.000 0.761 75 E CB 1.729 31.446 29.700 0.028 0.000 1.133 75 E HN 1.169 nan 8.360 nan 0.000 0.409 76 G N 2.010 110.839 108.800 0.048 0.000 2.662 76 G HA2 0.060 4.019 3.960 -0.001 0.000 0.686 76 G HA3 0.060 4.019 3.960 -0.001 0.000 0.686 76 G C 0.060 174.995 174.900 0.059 0.000 1.271 76 G CA -0.615 44.532 45.100 0.079 0.000 0.816 76 G HN 0.781 nan 8.290 nan 0.000 0.608 77 G N -1.208 107.633 108.800 0.069 0.000 2.543 77 G HA2 0.689 4.648 3.960 -0.001 0.000 0.290 77 G HA3 0.689 4.648 3.960 -0.001 0.000 0.290 77 G C -0.088 174.846 174.900 0.057 0.000 1.310 77 G CA -0.929 44.206 45.100 0.058 0.000 1.025 77 G HN 1.069 nan 8.290 nan 0.000 0.502 78 L N 1.682 122.932 121.223 0.046 0.000 2.316 78 L HA 0.333 4.673 4.340 -0.001 0.000 0.280 78 L C -2.157 174.730 176.870 0.030 0.000 1.006 78 L CA -1.901 52.964 54.840 0.042 0.000 0.836 78 L CB 2.473 44.551 42.059 0.033 0.000 1.221 78 L HN 0.323 nan 8.230 nan 0.000 0.418 79 P HA 0.100 nan 4.420 nan 0.000 0.282 79 P C 0.432 177.713 177.300 -0.031 0.000 1.274 79 P CA -0.240 62.869 63.100 0.015 0.000 0.770 79 P CB 1.257 33.007 31.700 0.084 0.000 0.867 80 T N 0.668 115.169 114.554 -0.088 0.000 3.001 80 T HA 0.151 4.500 4.350 -0.001 0.000 0.251 80 T C 0.997 175.591 174.700 -0.177 0.000 1.040 80 T CA -0.164 61.879 62.100 -0.096 0.000 0.985 80 T CB -0.210 68.618 68.868 -0.068 0.000 1.011 80 T HN 0.243 nan 8.240 nan 0.000 0.509 81 I N 2.498 122.875 120.570 -0.323 0.000 2.892 81 I HA 0.059 4.228 4.170 -0.001 0.000 0.287 81 I C -0.360 175.484 176.117 -0.455 0.000 1.205 81 I CA 0.642 61.651 61.300 -0.484 0.000 1.409 81 I CB 0.195 37.672 38.000 -0.872 0.000 1.367 81 I HN 0.247 nan 8.210 nan 0.000 0.597 82 D N 5.533 125.750 120.400 -0.305 0.000 2.689 82 D HA -0.176 4.463 4.640 -0.001 0.000 0.237 82 D C 0.744 177.014 176.300 -0.049 0.000 1.148 82 D CA 1.398 55.321 54.000 -0.128 0.000 0.656 82 D CB -1.408 39.370 40.800 -0.036 0.000 1.050 82 D HN 1.098 nan 8.370 nan 0.000 0.426 83 G N -0.953 107.815 108.800 -0.054 0.000 2.233 83 G HA2 -0.007 3.953 3.960 -0.001 0.000 0.270 83 G HA3 -0.007 3.953 3.960 -0.001 0.000 0.270 83 G C 1.236 176.137 174.900 0.002 0.000 1.011 83 G CA 1.076 46.167 45.100 -0.015 0.000 0.762 83 G HN 1.692 nan 8.290 nan 0.000 0.511 84 G N -1.599 107.188 108.800 -0.023 0.000 2.143 84 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.249 84 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.249 84 G C 0.848 175.798 174.900 0.084 0.000 0.981 84 G CA 1.162 46.271 45.100 0.015 0.000 0.665 84 G HN 0.950 nan 8.290 nan 0.000 0.528 85 Q N -1.436 118.439 119.800 0.125 0.000 2.472 85 Q HA 0.062 4.402 4.340 -0.001 0.000 0.208 85 Q C 1.667 177.877 176.000 0.350 0.000 0.958 85 Q CA 0.730 56.660 55.803 0.212 0.000 0.932 85 Q CB -0.003 28.857 28.738 0.203 0.000 1.007 85 Q HN 0.728 nan 8.270 nan 0.000 0.508 86 W N 0.438 121.747 121.300 0.015 0.000 3.180 86 W HA 0.241 4.901 4.660 -0.000 0.000 0.254 86 W C 0.656 177.185 176.519 0.016 0.000 1.318 86 W CA 0.007 57.358 57.345 0.011 0.000 1.608 86 W CB 0.252 29.716 29.460 0.007 0.000 1.124 86 W HN -0.105 nan 8.180 nan 0.000 0.694 87 G N 0.753 109.690 108.800 0.228 0.000 2.782 87 G HA2 0.578 4.537 3.960 -0.001 0.000 0.280 87 G HA3 0.578 4.537 3.960 -0.001 0.000 0.280 87 G C -0.933 174.041 174.900 0.123 0.000 1.526 87 G CA -0.598 44.592 45.100 0.149 0.000 1.083 87 G HN -0.236 nan 8.290 nan 0.000 0.552 88 M N 1.979 121.640 119.600 0.100 0.000 2.457 88 M HA 0.529 5.009 4.480 -0.001 0.000 0.300 88 M C -1.081 175.267 176.300 0.080 0.000 1.141 88 M CA -0.955 54.397 55.300 0.087 0.000 0.901 88 M CB 2.641 35.277 32.600 0.061 0.000 1.687 88 M HN 0.161 nan 8.290 nan 0.000 0.449 89 V N 1.470 121.442 119.914 0.096 0.000 2.577 89 V HA 0.613 4.732 4.120 -0.001 0.000 0.303 89 V C 0.542 176.683 176.094 0.079 0.000 1.042 89 V CA -0.297 62.064 62.300 0.102 0.000 0.872 89 V CB 1.605 33.522 31.823 0.156 0.000 0.998 89 V HN 1.112 nan 8.190 nan 0.000 0.423 90 A N 3.523 126.360 122.820 0.029 0.000 2.826 90 A HA 0.022 4.342 4.320 -0.001 0.000 0.274 90 A C 1.729 179.135 177.584 -0.298 0.000 1.443 90 A CA 1.502 53.515 52.037 -0.041 0.000 0.833 90 A CB -1.579 17.473 19.000 0.086 0.000 1.023 90 A HN 2.791 nan 8.150 nan 0.000 0.600 91 G N -2.643 106.016 108.800 -0.235 0.000 2.143 91 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.249 91 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.249 91 G C -0.166 174.512 174.900 -0.369 0.000 0.981 91 G CA 0.661 45.581 45.100 -0.301 0.000 0.665 91 G HN 1.715 nan 8.290 nan 0.000 0.528 92 H N 0.006 119.097 119.070 0.035 0.000 2.495 92 H HA 0.426 4.982 4.556 -0.000 0.000 0.348 92 H C -2.582 172.773 175.328 0.045 0.000 1.113 92 H CA -2.222 53.846 56.048 0.034 0.000 1.195 92 H CB 1.760 31.537 29.762 0.025 0.000 1.521 92 H HN 0.020 nan 8.280 nan 0.000 0.509 93 P HA 0.015 nan 4.420 nan 0.000 0.264 93 P C 0.981 178.350 177.300 0.115 0.000 1.183 93 P CA 0.255 63.426 63.100 0.118 0.000 0.763 93 P CB 0.740 32.494 31.700 0.091 0.000 0.807 94 M N 2.956 122.620 119.600 0.106 0.000 2.149 94 M HA -0.169 4.310 4.480 -0.001 0.000 0.261 94 M C 1.966 178.310 176.300 0.074 0.000 1.064 94 M CA 1.866 57.226 55.300 0.100 0.000 1.102 94 M CB -0.546 32.116 32.600 0.104 0.000 1.369 94 M HN 0.407 nan 8.290 nan 0.000 0.408 95 I N 0.374 120.980 120.570 0.060 0.000 2.286 95 I HA -0.295 3.874 4.170 -0.001 0.000 0.248 95 I C 2.064 178.201 176.117 0.033 0.000 1.115 95 I CA 1.636 62.960 61.300 0.040 0.000 1.392 95 I CB -0.031 37.986 38.000 0.028 0.000 1.065 95 I HN 0.337 nan 8.210 nan 0.000 0.418 96 E N -0.207 120.016 120.200 0.038 0.000 2.072 96 E HA -0.176 4.174 4.350 -0.001 0.000 0.191 96 E C 2.034 178.635 176.600 0.002 0.000 0.985 96 E CA 1.819 58.232 56.400 0.020 0.000 0.801 96 E CB -0.096 29.622 29.700 0.029 0.000 0.750 96 E HN 0.508 nan 8.360 nan 0.000 0.452 97 T N 0.489 115.050 114.554 0.012 0.000 2.777 97 T HA -0.099 4.251 4.350 -0.001 0.000 0.266 97 T C 2.026 176.726 174.700 -0.000 0.000 1.040 97 T CA 1.508 63.600 62.100 -0.014 0.000 1.141 97 T CB -0.303 68.570 68.868 0.009 0.000 0.868 97 T HN 0.135 nan 8.240 nan 0.000 0.444 98 T N 1.560 116.129 114.554 0.024 0.000 2.821 98 T HA -0.054 4.296 4.350 -0.001 0.000 0.267 98 T C 1.962 176.678 174.700 0.027 0.000 1.046 98 T CA 1.168 63.286 62.100 0.031 0.000 1.139 98 T CB -0.129 68.762 68.868 0.038 0.000 0.871 98 T HN 0.392 nan 8.240 nan 0.000 0.454 99 K N 0.989 121.401 120.400 0.019 0.000 2.026 99 K HA -0.128 4.192 4.320 -0.001 0.000 0.208 99 K C 2.312 178.922 176.600 0.017 0.000 1.048 99 K CA 1.399 57.695 56.287 0.016 0.000 0.929 99 K CB -0.041 32.466 32.500 0.010 0.000 0.713 99 K HN 0.035 nan 8.250 nan 0.000 0.439 100 K N 0.174 120.579 120.400 0.008 0.000 2.032 100 K HA -0.096 4.223 4.320 -0.001 0.000 0.209 100 K C 1.895 178.521 176.600 0.044 0.000 1.048 100 K CA 1.588 57.881 56.287 0.009 0.000 0.927 100 K CB -0.319 32.168 32.500 -0.021 0.000 0.712 100 K HN 0.301 nan 8.250 nan 0.000 0.441 101 A N 0.408 123.254 122.820 0.044 0.000 1.898 101 A HA -0.073 4.247 4.320 -0.001 0.000 0.216 101 A C 2.312 180.011 177.584 0.191 0.000 1.181 101 A CA 1.914 54.017 52.037 0.111 0.000 0.620 101 A CB -0.982 18.042 19.000 0.039 0.000 0.819 101 A HN 0.392 nan 8.150 nan 0.000 0.442 102 A N -0.105 122.774 122.820 0.097 0.000 1.933 102 A HA 0.152 4.472 4.320 -0.001 0.000 0.218 102 A C 2.466 180.066 177.584 0.026 0.000 1.175 102 A CA 2.005 54.077 52.037 0.059 0.000 0.628 102 A CB -0.956 18.062 19.000 0.031 0.000 0.814 102 A HN 1.075 nan 8.150 nan 0.000 0.444 103 A N -0.541 122.298 122.820 0.032 0.000 1.940 103 A HA -0.162 4.158 4.320 -0.001 0.000 0.219 103 A C 2.073 179.646 177.584 -0.019 0.000 1.176 103 A CA 1.845 53.885 52.037 0.006 0.000 0.631 103 A CB -0.280 18.728 19.000 0.013 0.000 0.814 103 A HN 0.502 nan 8.150 nan 0.000 0.446 104 K N -0.944 119.459 120.400 0.004 0.000 2.353 104 K HA 0.357 4.677 4.320 -0.001 0.000 0.195 104 K C 0.572 176.945 176.600 -0.378 0.000 1.031 104 K CA 0.306 56.545 56.287 -0.081 0.000 1.079 104 K CB 0.295 32.833 32.500 0.062 0.000 0.857 104 K HN 0.429 nan 8.250 nan 0.000 0.535 105 A N 1.669 124.253 122.820 -0.394 0.000 2.483 105 A HA 0.017 4.337 4.320 -0.001 0.000 0.238 105 A C 0.804 178.069 177.584 -0.532 0.000 1.070 105 A CA 0.149 51.761 52.037 -0.707 0.000 0.770 105 A CB 0.375 19.233 19.000 -0.236 0.000 1.008 105 A HN 0.162 nan 8.150 nan 0.000 0.497 106 K N 0.792 120.777 120.400 -0.692 0.000 2.148 106 K HA 0.059 4.379 4.320 -0.001 0.000 0.204 106 K C 0.875 177.262 176.600 -0.354 0.000 1.050 106 K CA 1.209 57.139 56.287 -0.596 0.000 0.942 106 K CB 0.029 31.898 32.500 -1.051 0.000 0.724 106 K HN 0.884 nan 8.250 nan 0.000 0.446 107 G N 0.159 108.810 108.800 -0.248 0.000 2.667 107 G HA2 0.488 4.447 3.960 -0.001 0.000 0.294 107 G HA3 0.488 4.447 3.960 -0.001 0.000 0.294 107 G C -1.655 173.286 174.900 0.068 0.000 1.467 107 G CA -0.854 44.256 45.100 0.017 0.000 0.852 107 G HN -0.009 nan 8.290 nan 0.000 0.521 108 I N 1.106 121.708 120.570 0.053 0.000 2.389 108 I HA 0.442 4.612 4.170 -0.001 0.000 0.288 108 I C -0.533 175.603 176.117 0.032 0.000 0.999 108 I CA -0.672 60.653 61.300 0.043 0.000 1.129 108 I CB 2.031 40.038 38.000 0.013 0.000 1.288 108 I HN 0.209 nan 8.210 nan 0.000 0.444 109 I N 5.495 126.081 120.570 0.027 0.000 2.362 109 I HA 0.278 4.448 4.170 -0.001 0.000 0.289 109 I C -0.495 175.597 176.117 -0.042 0.000 0.994 109 I CA -0.379 60.927 61.300 0.009 0.000 1.158 109 I CB 1.466 39.489 38.000 0.038 0.000 1.315 109 I HN 0.570 nan 8.210 nan 0.000 0.451 110 C N 7.320 126.581 119.300 -0.065 0.000 2.256 110 C HA 0.359 4.818 4.460 -0.001 0.000 0.333 110 C C 0.611 175.528 174.990 -0.122 0.000 1.183 110 C CA -0.677 58.270 59.018 -0.119 0.000 1.692 110 C CB -0.771 26.880 27.740 -0.149 0.000 2.274 110 C HN 0.586 nan 8.230 nan 0.000 0.509 111 I N 4.700 125.155 120.570 -0.192 0.000 2.379 111 I HA 0.518 4.687 4.170 -0.001 0.000 0.290 111 I C 0.687 176.721 176.117 -0.138 0.000 1.063 111 I CA 1.466 62.629 61.300 -0.228 0.000 1.351 111 I CB -0.073 37.550 38.000 -0.629 0.000 1.410 111 I HN 0.942 nan 8.210 nan 0.000 0.505 112 G N 4.028 112.791 108.800 -0.063 0.000 2.663 112 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.686 112 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.686 112 G C 0.221 175.120 174.900 -0.003 0.000 1.246 112 G CA -0.252 44.853 45.100 0.009 0.000 0.795 112 G HN 0.622 nan 8.290 nan 0.000 0.627 113 T N 0.250 114.873 114.554 0.117 0.000 2.803 113 T HA -0.221 4.129 4.350 -0.001 0.000 0.269 113 T C 2.585 177.405 174.700 0.199 0.000 1.052 113 T CA 2.401 64.636 62.100 0.226 0.000 1.136 113 T CB -0.359 68.778 68.868 0.448 0.000 0.864 113 T HN 0.733 nan 8.240 nan 0.000 0.467 114 C N 1.766 121.176 119.300 0.184 0.000 2.442 114 C HA -0.091 4.369 4.460 -0.001 0.000 0.279 114 C C 3.261 178.285 174.990 0.056 0.000 1.237 114 C CA 1.208 60.315 59.018 0.149 0.000 1.722 114 C CB -1.301 26.524 27.740 0.140 0.000 2.056 114 C HN 0.752 nan 8.230 nan 0.000 0.469 115 S N 1.975 117.673 115.700 -0.004 0.000 2.368 115 S HA -0.088 4.381 4.470 -0.001 0.000 0.225 115 S C 2.004 176.525 174.600 -0.130 0.000 1.030 115 S CA 1.409 59.578 58.200 -0.052 0.000 0.999 115 S CB -0.721 62.432 63.200 -0.079 0.000 0.844 115 S HN 0.632 nan 8.310 nan 0.000 0.459 116 A N 0.869 123.525 122.820 -0.275 0.000 1.858 116 A HA 0.037 4.356 4.320 -0.001 0.000 0.216 116 A C 1.783 179.035 177.584 -0.553 0.000 1.190 116 A CA 1.552 53.216 52.037 -0.622 0.000 0.617 116 A CB -0.719 17.568 19.000 -1.189 0.000 0.827 116 A HN 0.693 nan 8.150 nan 0.000 0.443 117 Y N -3.259 117.083 120.300 0.069 0.000 2.448 117 Y HA 0.444 4.994 4.550 -0.001 0.000 0.257 117 Y C 1.726 177.681 175.900 0.091 0.000 1.089 117 Y CA -0.157 57.990 58.100 0.079 0.000 1.245 117 Y CB 0.500 39.022 38.460 0.103 0.000 1.282 117 Y HN 0.479 nan 8.280 nan 0.000 0.529 118 G N -0.684 108.237 108.800 0.202 0.000 2.612 118 G HA2 0.101 4.061 3.960 -0.001 0.000 0.200 118 G HA3 0.101 4.061 3.960 -0.001 0.000 0.200 118 G C 0.953 175.956 174.900 0.172 0.000 1.053 118 G CA 0.054 45.247 45.100 0.154 0.000 0.707 118 G HN 1.030 nan 8.290 nan 0.000 0.497 119 G N -1.034 107.934 108.800 0.280 0.000 2.569 119 G HA2 -0.003 3.957 3.960 -0.001 0.000 0.259 119 G HA3 -0.003 3.957 3.960 -0.001 0.000 0.259 119 G C 1.298 176.294 174.900 0.160 0.000 1.263 119 G CA 1.850 47.174 45.100 0.372 0.000 0.928 119 G HN 1.703 nan 8.290 nan 0.000 0.572 120 V N 1.702 121.576 119.914 -0.068 0.000 2.343 120 V HA -0.169 3.950 4.120 -0.001 0.000 0.247 120 V C 3.004 178.828 176.094 -0.449 0.000 1.051 120 V CA 3.289 65.092 62.300 -0.828 0.000 1.036 120 V CB -0.521 30.784 31.823 -0.862 0.000 0.654 120 V HN 0.885 nan 8.190 nan 0.000 0.451 121 Q N 0.273 119.961 119.800 -0.187 0.000 2.369 121 Q HA -0.248 4.092 4.340 -0.001 0.000 0.206 121 Q C 2.030 177.993 176.000 -0.062 0.000 0.963 121 Q CA 1.873 57.615 55.803 -0.101 0.000 0.894 121 Q CB -0.524 28.200 28.738 -0.024 0.000 0.965 121 Q HN 0.701 nan 8.270 nan 0.000 0.475 122 K N 0.927 121.303 120.400 -0.040 0.000 2.365 122 K HA 0.174 4.494 4.320 -0.001 0.000 0.197 122 K C 0.443 177.035 176.600 -0.013 0.000 1.042 122 K CA 0.487 56.774 56.287 0.000 0.000 0.987 122 K CB 0.109 32.642 32.500 0.055 0.000 0.779 122 K HN 0.205 nan 8.250 nan 0.000 0.484 123 A N 2.281 125.064 122.820 -0.061 0.000 2.561 123 A HA 0.014 4.333 4.320 -0.001 0.000 0.234 123 A C -0.605 176.957 177.584 -0.037 0.000 1.055 123 A CA 0.103 52.114 52.037 -0.044 0.000 0.756 123 A CB 0.040 18.970 19.000 -0.116 0.000 0.986 123 A HN 0.354 nan 8.150 nan 0.000 0.505 124 K N 2.363 122.754 120.400 -0.015 0.000 2.524 124 K HA 0.122 4.442 4.320 -0.001 0.000 0.279 124 K C -1.663 174.925 176.600 -0.019 0.000 0.993 124 K CA -0.353 55.927 56.287 -0.013 0.000 1.030 124 K CB 0.274 32.769 32.500 -0.008 0.000 0.891 124 K HN 0.565 nan 8.250 nan 0.000 0.488 125 P HA 0.017 nan 4.420 nan 0.000 0.254 125 P C -0.827 176.468 177.300 -0.008 0.000 1.494 125 P CA -0.143 62.954 63.100 -0.006 0.000 0.961 125 P CB 0.034 31.735 31.700 0.001 0.000 1.493 126 N N 1.701 120.393 118.700 -0.013 0.000 2.667 126 N HA -0.130 4.610 4.740 -0.001 0.000 0.263 126 N C -1.310 174.193 175.510 -0.011 0.000 1.038 126 N CA 0.431 53.472 53.050 -0.015 0.000 0.749 126 N CB -0.670 37.806 38.487 -0.019 0.000 0.892 126 N HN 0.184 nan 8.380 nan 0.000 0.546 127 P HA -0.142 nan 4.420 nan 0.000 0.218 127 P C 1.094 178.392 177.300 -0.003 0.000 1.148 127 P CA 1.756 64.900 63.100 0.072 0.000 0.822 127 P CB -0.217 31.587 31.700 0.174 0.000 0.784 128 S N -2.020 113.688 115.700 0.012 0.000 2.575 128 S HA 0.040 4.510 4.470 -0.001 0.000 0.215 128 S C 0.764 175.237 174.600 -0.211 0.000 0.966 128 S CA -0.281 57.850 58.200 -0.115 0.000 0.911 128 S CB -0.916 62.368 63.200 0.139 0.000 0.780 128 S HN 0.137 nan 8.310 nan 0.000 0.514 129 Q N 0.513 120.223 119.800 -0.149 0.000 2.452 129 Q HA -0.173 4.167 4.340 -0.001 0.000 0.318 129 Q C 0.090 176.048 176.000 -0.070 0.000 1.386 129 Q CA 0.366 56.100 55.803 -0.116 0.000 0.872 129 Q CB -2.192 26.449 28.738 -0.162 0.000 1.151 129 Q HN 0.817 nan 8.270 nan 0.000 0.417 130 A N 1.287 124.088 122.820 -0.032 0.000 2.388 130 A HA 0.536 4.856 4.320 -0.001 0.000 0.257 130 A C 0.197 177.789 177.584 0.013 0.000 1.095 130 A CA 0.149 52.186 52.037 -0.000 0.000 0.791 130 A CB 0.666 19.677 19.000 0.018 0.000 1.029 130 A HN 0.304 nan 8.150 nan 0.000 0.489 131 K N 1.157 121.571 120.400 0.023 0.000 2.435 131 K HA 0.549 4.868 4.320 -0.001 0.000 0.251 131 K C 0.331 176.960 176.600 0.048 0.000 0.954 131 K CA -0.574 55.734 56.287 0.035 0.000 0.820 131 K CB 2.083 34.596 32.500 0.021 0.000 1.292 131 K HN 0.830 nan 8.250 nan 0.000 0.436 132 G N 0.199 109.038 108.800 0.066 0.000 2.664 132 G HA2 0.096 4.055 3.960 -0.001 0.000 0.242 132 G HA3 0.096 4.055 3.960 -0.001 0.000 0.242 132 G C 1.053 175.968 174.900 0.025 0.000 1.225 132 G CA -0.564 44.567 45.100 0.052 0.000 0.849 132 G HN 0.309 nan 8.290 nan 0.000 0.581 133 V N 1.333 121.247 119.914 -0.001 0.000 2.255 133 V HA -0.235 3.885 4.120 -0.001 0.000 0.247 133 V C 3.222 179.318 176.094 0.004 0.000 1.051 133 V CA 2.791 65.089 62.300 -0.002 0.000 1.018 133 V CB -0.709 31.102 31.823 -0.020 0.000 0.641 133 V HN 0.918 nan 8.190 nan 0.000 0.445 134 S N -0.283 115.419 115.700 0.002 0.000 2.383 134 S HA -0.256 4.214 4.470 -0.001 0.000 0.227 134 S C 1.951 176.565 174.600 0.023 0.000 1.026 134 S CA 1.601 59.809 58.200 0.012 0.000 0.981 134 S CB -0.492 62.717 63.200 0.015 0.000 0.818 134 S HN 0.737 nan 8.310 nan 0.000 0.472 135 E N 1.834 122.055 120.200 0.036 0.000 2.085 135 E HA -0.173 4.177 4.350 -0.001 0.000 0.194 135 E C 2.065 178.678 176.600 0.023 0.000 0.994 135 E CA 1.282 57.705 56.400 0.037 0.000 0.801 135 E CB -0.481 29.251 29.700 0.053 0.000 0.743 135 E HN 0.692 nan 8.360 nan 0.000 0.453 136 A N 0.280 123.111 122.820 0.019 0.000 1.935 136 A HA 0.050 4.370 4.320 -0.001 0.000 0.214 136 A C 1.994 179.583 177.584 0.008 0.000 1.178 136 A CA 0.678 52.722 52.037 0.011 0.000 0.640 136 A CB -0.042 18.965 19.000 0.011 0.000 0.825 136 A HN 0.302 nan 8.150 nan 0.000 0.447 137 L N -1.938 119.291 121.223 0.009 0.000 2.638 137 L HA 0.296 4.635 4.340 -0.001 0.000 0.232 137 L C 1.557 178.431 176.870 0.005 0.000 1.099 137 L CA 0.455 55.300 54.840 0.007 0.000 0.883 137 L CB 0.089 42.153 42.059 0.008 0.000 1.136 137 L HN 0.488 nan 8.230 nan 0.000 0.492 138 G N 1.711 110.515 108.800 0.007 0.000 2.179 138 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.257 138 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.257 138 G C 0.307 175.208 174.900 0.002 0.000 1.010 138 G CA 0.430 45.534 45.100 0.006 0.000 0.736 138 G HN 0.270 nan 8.290 nan 0.000 0.513 139 V N -3.345 116.570 119.914 0.001 0.000 2.716 139 V HA 0.758 4.878 4.120 -0.001 0.000 0.304 139 V C 0.496 176.589 176.094 -0.002 0.000 1.053 139 V CA -1.609 60.689 62.300 -0.003 0.000 0.984 139 V CB 1.619 33.440 31.823 -0.004 0.000 1.021 139 V HN 0.225 nan 8.190 nan 0.000 0.467 140 K N 2.623 123.020 120.400 -0.005 0.000 2.205 140 K HA 0.550 4.869 4.320 -0.001 0.000 0.279 140 K C 0.015 176.610 176.600 -0.008 0.000 1.027 140 K CA -0.098 56.186 56.287 -0.004 0.000 0.932 140 K CB 1.585 34.082 32.500 -0.004 0.000 1.032 140 K HN 1.057 nan 8.250 nan 0.000 0.466 141 T N -0.932 113.615 114.554 -0.012 0.000 2.907 141 T HA 0.508 4.858 4.350 -0.001 0.000 0.292 141 T C 0.087 174.774 174.700 -0.022 0.000 1.043 141 T CA -0.889 61.199 62.100 -0.020 0.000 1.003 141 T CB 0.907 69.751 68.868 -0.040 0.000 1.084 141 T HN 0.361 nan 8.240 nan 0.000 0.483 142 I N 3.264 123.825 120.570 -0.015 0.000 2.337 142 I HA 0.247 4.416 4.170 -0.001 0.000 0.291 142 I C -0.034 176.060 176.117 -0.037 0.000 1.046 142 I CA -0.654 60.638 61.300 -0.014 0.000 1.324 142 I CB 0.344 38.349 38.000 0.009 0.000 1.409 142 I HN 0.526 nan 8.210 nan 0.000 0.494 143 N N 7.914 126.572 118.700 -0.070 0.000 2.426 143 N HA 0.394 5.134 4.740 -0.001 0.000 0.275 143 N C -0.543 174.887 175.510 -0.133 0.000 1.019 143 N CA -0.373 52.587 53.050 -0.150 0.000 0.941 143 N CB 2.128 40.468 38.487 -0.245 0.000 1.123 143 N HN 0.365 nan 8.380 nan 0.000 0.486 144 I N 3.811 124.328 120.570 -0.089 0.000 2.697 144 I HA 0.274 4.444 4.170 -0.001 0.000 0.279 144 I C -2.259 173.860 176.117 0.004 0.000 1.171 144 I CA -2.004 59.313 61.300 0.028 0.000 1.135 144 I CB 0.362 38.483 38.000 0.201 0.000 1.445 144 I HN 0.141 nan 8.210 nan 0.000 0.541 145 P HA 0.605 nan 4.420 nan 0.000 0.293 145 P C 0.103 177.513 177.300 0.182 0.000 1.304 145 P CA -0.001 63.109 63.100 0.017 0.000 0.767 145 P CB 1.666 33.425 31.700 0.097 0.000 1.247 146 G N -2.204 106.690 108.800 0.157 0.000 2.484 146 G HA2 0.012 3.972 3.960 -0.001 0.000 0.685 146 G HA3 0.012 3.972 3.960 -0.001 0.000 0.685 146 G C -1.370 173.596 174.900 0.110 0.000 1.294 146 G CA -0.477 44.701 45.100 0.130 0.000 0.879 146 G HN 0.697 nan 8.290 nan 0.000 0.646 147 C N 3.856 123.190 119.300 0.058 0.000 3.414 147 C HA 0.692 5.152 4.460 -0.001 0.000 0.208 147 C C -1.185 173.849 174.990 0.074 0.000 1.422 147 C CA -0.811 58.286 59.018 0.132 0.000 1.437 147 C CB -1.093 26.794 27.740 0.245 0.000 1.850 147 C HN 0.817 nan 8.230 nan 0.000 0.481 148 P HA 0.583 nan 4.420 nan 0.000 0.284 148 P C -2.930 174.456 177.300 0.143 0.000 1.287 148 P CA -1.482 61.677 63.100 0.098 0.000 0.824 148 P CB 0.617 32.368 31.700 0.085 0.000 1.180 149 P HA 0.049 nan 4.420 nan 0.000 0.274 149 P C -0.090 177.357 177.300 0.245 0.000 1.246 149 P CA -0.271 62.965 63.100 0.226 0.000 0.795 149 P CB 0.455 32.278 31.700 0.203 0.000 1.006 150 N N 1.954 120.777 118.700 0.205 0.000 2.492 150 N HA 0.014 4.753 4.740 -0.001 0.000 0.262 150 N C -1.198 174.329 175.510 0.029 0.000 1.202 150 N CA -1.347 51.749 53.050 0.077 0.000 0.926 150 N CB 0.414 38.745 38.487 -0.260 0.000 1.078 150 N HN 0.252 nan 8.380 nan 0.000 0.454 151 P HA -0.136 nan 4.420 nan 0.000 0.218 151 P C 1.548 178.825 177.300 -0.038 0.000 1.148 151 P CA 1.147 64.294 63.100 0.078 0.000 0.822 151 P CB 0.318 32.056 31.700 0.064 0.000 0.784 152 I N 0.016 120.492 120.570 -0.156 0.000 2.208 152 I HA -0.265 3.904 4.170 -0.001 0.000 0.245 152 I C 2.131 177.932 176.117 -0.527 0.000 1.097 152 I CA 1.479 62.621 61.300 -0.262 0.000 1.363 152 I CB -0.712 37.133 38.000 -0.259 0.000 1.051 152 I HN -0.065 nan 8.210 nan 0.000 0.413 153 N N 0.544 118.863 118.700 -0.636 0.000 2.171 153 N HA -0.182 4.557 4.740 -0.001 0.000 0.184 153 N C 1.704 176.922 175.510 -0.486 0.000 1.021 153 N CA 1.222 53.638 53.050 -1.057 0.000 0.854 153 N CB -0.624 37.527 38.487 -0.561 0.000 0.994 153 N HN 0.280 nan 8.380 nan 0.000 0.426 154 F N 1.768 121.560 119.950 -0.264 0.000 2.084 154 F HA -0.055 4.471 4.527 -0.001 0.000 0.296 154 F C 2.064 177.803 175.800 -0.102 0.000 1.111 154 F CA 0.899 58.827 58.000 -0.121 0.000 1.224 154 F CB -0.556 38.415 39.000 -0.048 0.000 0.991 154 F HN -0.212 nan 8.300 nan 0.000 0.471 155 V N 0.706 120.461 119.914 -0.266 0.000 2.407 155 V HA -0.206 3.914 4.120 -0.001 0.000 0.248 155 V C 2.763 178.721 176.094 -0.227 0.000 1.055 155 V CA 1.847 63.961 62.300 -0.310 0.000 1.049 155 V CB -1.674 30.085 31.823 -0.107 0.000 0.662 155 V HN 0.571 nan 8.190 nan 0.000 0.455 156 G N -0.230 108.462 108.800 -0.180 0.000 2.446 156 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.217 156 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.217 156 G C 1.798 176.787 174.900 0.148 0.000 1.168 156 G CA 1.178 46.305 45.100 0.044 0.000 0.771 156 G HN 0.603 nan 8.290 nan 0.000 0.551 157 A N 0.112 122.979 122.820 0.078 0.000 1.865 157 A HA 0.004 4.323 4.320 -0.001 0.000 0.217 157 A C 2.646 180.186 177.584 -0.073 0.000 1.191 157 A CA 2.154 54.236 52.037 0.076 0.000 0.623 157 A CB -0.893 18.138 19.000 0.050 0.000 0.826 157 A HN 0.307 nan 8.150 nan 0.000 0.444 158 V N -0.354 119.386 119.914 -0.290 0.000 2.252 158 V HA -0.274 3.845 4.120 -0.001 0.000 0.249 158 V C 2.579 178.550 176.094 -0.205 0.000 1.056 158 V CA 2.191 64.289 62.300 -0.338 0.000 1.022 158 V CB -0.929 30.577 31.823 -0.528 0.000 0.641 158 V HN 0.377 nan 8.190 nan 0.000 0.445 159 V N -0.406 119.425 119.914 -0.138 0.000 2.407 159 V HA -0.280 3.840 4.120 -0.001 0.000 0.248 159 V C 2.452 178.525 176.094 -0.035 0.000 1.055 159 V CA 2.294 64.545 62.300 -0.082 0.000 1.049 159 V CB -0.933 30.860 31.823 -0.050 0.000 0.662 159 V HN 0.674 nan 8.190 nan 0.000 0.455 160 H N 0.079 119.111 119.070 -0.063 0.000 2.321 160 H HA -0.116 4.439 4.556 -0.001 0.000 0.300 160 H C 2.313 177.605 175.328 -0.060 0.000 1.087 160 H CA 2.182 58.208 56.048 -0.038 0.000 1.319 160 H CB -0.055 29.707 29.762 0.002 0.000 1.379 160 H HN 0.259 nan 8.280 nan 0.000 0.501 161 V N 1.406 121.389 119.914 0.114 0.000 2.407 161 V HA -0.248 3.872 4.120 -0.001 0.000 0.248 161 V C 2.895 178.940 176.094 -0.080 0.000 1.055 161 V CA 1.565 63.882 62.300 0.029 0.000 1.049 161 V CB -0.503 31.278 31.823 -0.069 0.000 0.662 161 V HN 0.329 nan 8.190 nan 0.000 0.455 162 L N 0.042 121.162 121.223 -0.172 0.000 2.313 162 L HA -0.045 4.294 4.340 -0.001 0.000 0.214 162 L C 2.408 179.230 176.870 -0.081 0.000 1.119 162 L CA 1.677 56.412 54.840 -0.174 0.000 0.809 162 L CB -0.616 41.315 42.059 -0.213 0.000 0.933 162 L HN 0.606 nan 8.230 nan 0.000 0.449 163 T N -4.748 109.750 114.554 -0.094 0.000 3.026 163 T HA 0.094 4.444 4.350 -0.001 0.000 0.245 163 T C 1.765 176.392 174.700 -0.122 0.000 1.004 163 T CA -0.106 61.937 62.100 -0.095 0.000 1.069 163 T CB 0.329 69.134 68.868 -0.104 0.000 1.005 163 T HN 0.058 nan 8.240 nan 0.000 0.472 164 K N 0.477 120.754 120.400 -0.206 0.000 2.306 164 K HA 0.592 4.912 4.320 -0.001 0.000 0.200 164 K C 1.042 177.587 176.600 -0.092 0.000 1.083 164 K CA 0.443 56.585 56.287 -0.242 0.000 0.959 164 K CB 0.977 33.129 32.500 -0.579 0.000 0.994 164 K HN 0.551 nan 8.250 nan 0.000 0.492 165 G N 0.824 109.625 108.800 0.003 0.000 2.302 165 G HA2 -0.013 3.947 3.960 -0.001 0.000 0.276 165 G HA3 -0.013 3.947 3.960 -0.001 0.000 0.276 165 G C -1.457 173.575 174.900 0.220 0.000 1.316 165 G CA -1.112 44.052 45.100 0.106 0.000 0.988 165 G HN 0.010 nan 8.290 nan 0.000 0.479 166 I N 3.368 124.019 120.570 0.136 0.000 2.452 166 I HA 0.264 4.434 4.170 -0.001 0.000 0.287 166 I C -1.343 174.790 176.117 0.027 0.000 1.079 166 I CA -1.265 60.083 61.300 0.080 0.000 1.387 166 I CB 0.947 38.972 38.000 0.042 0.000 1.404 166 I HN 0.272 nan 8.210 nan 0.000 0.522 167 P HA 0.070 nan 4.420 nan 0.000 0.272 167 P C -0.880 176.324 177.300 -0.161 0.000 1.223 167 P CA -0.391 62.484 63.100 -0.375 0.000 0.784 167 P CB 0.487 31.793 31.700 -0.657 0.000 0.923 168 D N 1.172 121.493 120.400 -0.132 0.000 2.487 168 D HA 0.100 4.740 4.640 -0.001 0.000 0.243 168 D C 0.194 176.445 176.300 -0.082 0.000 1.154 168 D CA 0.679 54.629 54.000 -0.082 0.000 0.876 168 D CB 0.101 40.858 40.800 -0.072 0.000 1.161 168 D HN 0.214 nan 8.370 nan 0.000 0.478 169 L N 2.403 123.593 121.223 -0.055 0.000 2.334 169 L HA 0.283 4.623 4.340 -0.001 0.000 0.276 169 L C 0.699 177.542 176.870 -0.045 0.000 1.014 169 L CA -1.202 53.612 54.840 -0.043 0.000 0.815 169 L CB 1.565 43.605 42.059 -0.031 0.000 1.268 169 L HN 0.353 nan 8.230 nan 0.000 0.428 170 D N 0.325 120.694 120.400 -0.051 0.000 2.398 170 D HA -0.039 4.601 4.640 -0.001 0.000 0.264 170 D C 0.762 177.028 176.300 -0.057 0.000 1.263 170 D CA -0.364 53.591 54.000 -0.074 0.000 1.037 170 D CB 0.600 41.324 40.800 -0.126 0.000 1.101 170 D HN 0.559 nan 8.370 nan 0.000 0.551 171 E N -1.123 119.035 120.200 -0.070 0.000 2.204 171 E HA -0.145 4.205 4.350 -0.001 0.000 0.195 171 E C 0.824 177.412 176.600 -0.019 0.000 0.990 171 E CA 1.130 57.504 56.400 -0.044 0.000 0.821 171 E CB -0.235 29.433 29.700 -0.053 0.000 0.750 171 E HN 0.500 nan 8.360 nan 0.000 0.477 172 N N -1.101 117.586 118.700 -0.022 0.000 2.314 172 N HA 0.154 4.894 4.740 -0.001 0.000 0.200 172 N C 0.293 175.866 175.510 0.107 0.000 1.135 172 N CA 0.361 53.443 53.050 0.053 0.000 0.835 172 N CB 0.991 39.480 38.487 0.003 0.000 0.989 172 N HN 0.233 nan 8.380 nan 0.000 0.478 173 G N 1.169 109.986 108.800 0.027 0.000 2.143 173 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.248 173 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.248 173 G C -0.082 174.801 174.900 -0.028 0.000 0.991 173 G CA -0.168 44.934 45.100 0.004 0.000 0.689 173 G HN 0.311 nan 8.290 nan 0.000 0.522 174 R N 0.381 120.851 120.500 -0.050 0.000 2.368 174 R HA 0.461 4.801 4.340 -0.001 0.000 0.302 174 R C -2.664 173.662 176.300 0.043 0.000 1.002 174 R CA -2.030 54.010 56.100 -0.101 0.000 0.929 174 R CB 1.002 31.112 30.300 -0.316 0.000 1.073 174 R HN 0.049 nan 8.270 nan 0.000 0.464 175 P HA 0.006 nan 4.420 nan 0.000 0.267 175 P C -0.248 177.106 177.300 0.090 0.000 1.209 175 P CA 0.131 63.285 63.100 0.091 0.000 0.763 175 P CB 0.588 32.373 31.700 0.143 0.000 0.816 176 K N 2.506 122.878 120.400 -0.047 0.000 2.209 176 K HA -0.095 4.225 4.320 -0.001 0.000 0.204 176 K C 1.780 178.281 176.600 -0.165 0.000 1.048 176 K CA 0.923 57.173 56.287 -0.060 0.000 0.940 176 K CB -0.365 32.086 32.500 -0.081 0.000 0.729 176 K HN 0.436 nan 8.250 nan 0.000 0.451 177 L N -0.293 120.709 121.223 -0.369 0.000 2.089 177 L HA -0.247 4.093 4.340 -0.001 0.000 0.213 177 L C 1.616 178.044 176.870 -0.736 0.000 1.079 177 L CA 1.759 56.192 54.840 -0.677 0.000 0.758 177 L CB -0.188 41.166 42.059 -1.174 0.000 0.891 177 L HN 0.227 nan 8.230 nan 0.000 0.433 178 F N -4.257 115.635 119.950 -0.097 0.000 2.711 178 F HA 0.060 4.586 4.527 -0.000 0.000 0.296 178 F C 1.094 176.633 175.800 -0.434 0.000 1.096 178 F CA -0.313 57.498 58.000 -0.316 0.000 1.280 178 F CB 0.219 38.932 39.000 -0.478 0.000 1.060 178 F HN -0.152 nan 8.300 nan 0.000 0.608 179 Y N -0.249 120.131 120.300 0.132 0.000 2.612 179 Y HA 0.371 4.921 4.550 -0.001 0.000 0.250 179 Y C 1.937 177.897 175.900 0.100 0.000 1.175 179 Y CA -0.342 57.841 58.100 0.138 0.000 1.205 179 Y CB 0.174 38.714 38.460 0.132 0.000 1.201 179 Y HN 0.032 nan 8.280 nan 0.000 0.532 180 G N -0.014 108.867 108.800 0.135 0.000 2.650 180 G HA2 -0.014 3.946 3.960 -0.001 0.000 0.214 180 G HA3 -0.014 3.946 3.960 -0.001 0.000 0.214 180 G C 0.330 175.354 174.900 0.207 0.000 1.136 180 G CA 0.247 45.396 45.100 0.082 0.000 0.789 180 G HN 0.308 nan 8.290 nan 0.000 0.536 181 E N -0.617 119.743 120.200 0.266 0.000 2.288 181 E HA 0.473 4.823 4.350 -0.001 0.000 0.268 181 E C -0.877 175.808 176.600 0.141 0.000 0.885 181 E CA -0.892 55.638 56.400 0.215 0.000 0.767 181 E CB 2.237 31.968 29.700 0.052 0.000 1.220 181 E HN -0.037 nan 8.360 nan 0.000 0.427 182 L N 2.326 123.490 121.223 -0.098 0.000 2.453 182 L HA -0.011 4.329 4.340 -0.001 0.000 0.272 182 L C 1.600 178.394 176.870 -0.126 0.000 1.182 182 L CA -0.196 54.460 54.840 -0.306 0.000 0.858 182 L CB 0.398 42.268 42.059 -0.316 0.000 1.120 182 L HN 0.559 nan 8.230 nan 0.000 0.474 183 V N 1.967 121.823 119.914 -0.098 0.000 2.250 183 V HA -0.393 3.727 4.120 -0.001 0.000 0.253 183 V C 2.311 178.395 176.094 -0.017 0.000 1.065 183 V CA 2.567 64.836 62.300 -0.052 0.000 1.039 183 V CB -0.851 31.003 31.823 0.052 0.000 0.647 183 V HN 0.984 nan 8.190 nan 0.000 0.446 184 H N 0.374 119.391 119.070 -0.088 0.000 2.353 184 H HA -0.186 4.369 4.556 -0.001 0.000 0.298 184 H C 1.911 177.169 175.328 -0.117 0.000 1.103 184 H CA 2.121 58.108 56.048 -0.102 0.000 1.293 184 H CB -0.260 29.387 29.762 -0.192 0.000 1.372 184 H HN 0.440 nan 8.280 nan 0.000 0.501 185 D N -0.584 119.742 120.400 -0.123 0.000 2.350 185 D HA -0.077 4.563 4.640 -0.001 0.000 0.216 185 D C 0.736 176.940 176.300 -0.160 0.000 0.968 185 D CA 0.629 54.534 54.000 -0.158 0.000 0.894 185 D CB -0.037 40.721 40.800 -0.070 0.000 0.909 185 D HN 0.451 nan 8.370 nan 0.000 0.520 186 N N -0.446 118.159 118.700 -0.159 0.000 2.177 186 N HA 0.014 4.754 4.740 -0.001 0.000 0.218 186 N C -0.415 175.007 175.510 -0.145 0.000 1.182 186 N CA -0.185 52.771 53.050 -0.156 0.000 0.882 186 N CB 0.697 39.073 38.487 -0.185 0.000 1.052 186 N HN 0.059 nan 8.380 nan 0.000 0.519 187 C N 2.237 121.477 119.300 -0.100 0.000 2.514 187 C HA 0.304 4.764 4.460 -0.001 0.000 0.392 187 C C -0.911 174.133 174.990 0.090 0.000 1.294 187 C CA -1.337 57.733 59.018 0.088 0.000 1.957 187 C CB 0.651 28.516 27.740 0.208 0.000 2.541 187 C HN 0.227 nan 8.230 nan 0.000 0.569 188 P HA -0.021 nan 4.420 nan 0.000 0.226 188 P C 0.928 178.306 177.300 0.131 0.000 1.153 188 P CA 1.158 64.342 63.100 0.140 0.000 0.777 188 P CB -0.063 31.758 31.700 0.201 0.000 0.794 189 R N -1.114 119.499 120.500 0.189 0.000 2.334 189 R HA 0.149 4.488 4.340 -0.001 0.000 0.220 189 R C 1.679 178.073 176.300 0.157 0.000 0.917 189 R CA -0.159 56.074 56.100 0.223 0.000 1.073 189 R CB -0.625 29.847 30.300 0.287 0.000 1.056 189 R HN 0.180 nan 8.270 nan 0.000 0.506 190 L N 2.375 123.622 121.223 0.042 0.000 2.079 190 L HA -0.074 4.266 4.340 -0.001 0.000 0.210 190 L C -1.030 175.858 176.870 0.030 0.000 1.081 190 L CA 1.958 56.777 54.840 -0.034 0.000 0.752 190 L CB -0.720 41.217 42.059 -0.202 0.000 0.896 190 L HN -0.004 nan 8.230 nan 0.000 0.433 191 P HA -0.154 nan 4.420 nan 0.000 0.216 191 P C 1.255 178.454 177.300 -0.168 0.000 1.150 191 P CA 1.538 64.559 63.100 -0.131 0.000 0.837 191 P CB -0.224 31.340 31.700 -0.226 0.000 0.786 192 H N -1.990 117.022 119.070 -0.096 0.000 2.357 192 H HA -0.091 4.465 4.556 -0.001 0.000 0.301 192 H C 1.957 177.100 175.328 -0.308 0.000 1.082 192 H CA 1.121 57.008 56.048 -0.268 0.000 1.342 192 H CB -1.162 28.445 29.762 -0.258 0.000 1.389 192 H HN 0.139 nan 8.280 nan 0.000 0.511 193 F N 2.102 122.003 119.950 -0.081 0.000 2.065 193 F HA -0.213 4.313 4.527 -0.001 0.000 0.298 193 F C 2.280 178.025 175.800 -0.091 0.000 1.112 193 F CA 1.730 59.710 58.000 -0.033 0.000 1.212 193 F CB -0.064 39.064 39.000 0.212 0.000 0.975 193 F HN 0.102 nan 8.300 nan 0.000 0.476 194 E N -0.140 120.134 120.200 0.123 0.000 2.204 194 E HA -0.091 4.259 4.350 -0.001 0.000 0.194 194 E C 1.801 178.313 176.600 -0.146 0.000 0.989 194 E CA 0.701 57.108 56.400 0.011 0.000 0.824 194 E CB -0.269 29.484 29.700 0.089 0.000 0.756 194 E HN 0.469 nan 8.360 nan 0.000 0.477 195 A N 0.440 123.137 122.820 -0.205 0.000 2.337 195 A HA 0.141 4.461 4.320 -0.001 0.000 0.227 195 A C 0.767 178.142 177.584 -0.347 0.000 1.259 195 A CA -0.039 51.859 52.037 -0.233 0.000 0.870 195 A CB 0.078 18.952 19.000 -0.210 0.000 0.927 195 A HN 0.033 nan 8.150 nan 0.000 0.497 196 S N -0.219 115.172 115.700 -0.514 0.000 3.614 196 S HA -0.150 4.319 4.470 -0.001 0.000 0.360 196 S C -0.266 173.773 174.600 -0.934 0.000 1.023 196 S CA 1.178 58.946 58.200 -0.720 0.000 1.114 196 S CB -1.280 61.778 63.200 -0.238 0.000 0.907 196 S HN 0.804 nan 8.310 nan 0.000 0.470 197 E N 0.419 119.956 120.200 -1.105 0.000 2.070 197 E HA 0.463 4.813 4.350 -0.001 0.000 0.261 197 E C -0.516 175.569 176.600 -0.858 0.000 0.926 197 E CA -0.217 55.593 56.400 -0.983 0.000 0.760 197 E CB 0.554 29.476 29.700 -1.298 0.000 1.133 197 E HN 0.313 nan 8.360 nan 0.000 0.420 198 F N 0.956 120.926 119.950 0.033 0.000 2.522 198 F HA 0.568 5.094 4.527 -0.001 0.000 0.324 198 F C 0.438 176.368 175.800 0.217 0.000 1.077 198 F CA -1.340 56.741 58.000 0.135 0.000 0.944 198 F CB 1.334 40.389 39.000 0.091 0.000 1.175 198 F HN 0.270 nan 8.300 nan 0.000 0.468 199 A N 3.299 126.309 122.820 0.318 0.000 2.309 199 A HA 0.494 4.814 4.320 -0.001 0.000 0.290 199 A C -1.853 175.738 177.584 0.013 0.000 1.206 199 A CA -1.241 50.854 52.037 0.097 0.000 0.850 199 A CB 0.105 19.092 19.000 -0.021 0.000 1.118 199 A HN 0.558 nan 8.150 nan 0.000 0.523 200 P HA 0.026 nan 4.420 nan 0.000 0.235 200 P C 0.166 177.395 177.300 -0.118 0.000 1.177 200 P CA 0.985 64.063 63.100 -0.037 0.000 0.785 200 P CB 0.236 31.935 31.700 -0.002 0.000 0.885 201 S N -2.442 113.152 115.700 -0.177 0.000 2.587 201 S HA 0.379 4.849 4.470 -0.001 0.000 0.269 201 S C 0.130 174.567 174.600 -0.272 0.000 1.154 201 S CA -0.644 57.426 58.200 -0.218 0.000 0.824 201 S CB -0.107 63.049 63.200 -0.072 0.000 1.118 201 S HN -0.215 nan 8.310 nan 0.000 0.462 202 F N 1.869 121.808 119.950 -0.020 0.000 2.407 202 F HA 0.055 4.582 4.527 -0.000 0.000 0.299 202 F C 2.285 178.071 175.800 -0.023 0.000 1.097 202 F CA 1.229 59.218 58.000 -0.018 0.000 1.422 202 F CB -0.085 38.905 39.000 -0.017 0.000 1.067 202 F HN 0.807 nan 8.300 nan 0.000 0.539 203 D N -0.326 120.138 120.400 0.107 0.000 2.349 203 D HA -0.029 4.610 4.640 -0.001 0.000 0.215 203 D C 0.723 177.023 176.300 0.000 0.000 1.016 203 D CA 0.378 54.409 54.000 0.051 0.000 0.870 203 D CB -0.445 40.377 40.800 0.038 0.000 0.917 203 D HN 0.272 nan 8.370 nan 0.000 0.524 204 S N 0.334 116.016 115.700 -0.030 0.000 2.585 204 S HA 0.045 4.515 4.470 -0.001 0.000 0.273 204 S C 1.134 175.673 174.600 -0.102 0.000 1.339 204 S CA -0.576 57.584 58.200 -0.067 0.000 1.028 204 S CB 2.024 65.173 63.200 -0.084 0.000 0.906 204 S HN -0.118 nan 8.310 nan 0.000 0.528 205 E N 1.771 121.897 120.200 -0.123 0.000 2.085 205 E HA -0.178 4.171 4.350 -0.001 0.000 0.194 205 E C 1.828 178.240 176.600 -0.315 0.000 0.994 205 E CA 1.702 57.999 56.400 -0.172 0.000 0.801 205 E CB -0.536 29.073 29.700 -0.152 0.000 0.743 205 E HN 0.840 nan 8.360 nan 0.000 0.453 206 E N 0.850 120.811 120.200 -0.399 0.000 2.085 206 E HA -0.163 4.187 4.350 -0.001 0.000 0.194 206 E C 1.967 178.275 176.600 -0.487 0.000 0.994 206 E CA 1.487 57.442 56.400 -0.741 0.000 0.801 206 E CB -0.340 29.120 29.700 -0.401 0.000 0.743 206 E HN 0.299 nan 8.360 nan 0.000 0.453 207 A N 1.149 123.835 122.820 -0.223 0.000 1.877 207 A HA -0.249 4.070 4.320 -0.001 0.000 0.216 207 A C 1.916 179.448 177.584 -0.087 0.000 1.186 207 A CA 1.742 53.717 52.037 -0.103 0.000 0.620 207 A CB -0.385 18.588 19.000 -0.046 0.000 0.822 207 A HN 0.096 nan 8.150 nan 0.000 0.443 208 K N -0.157 120.178 120.400 -0.109 0.000 2.103 208 K HA -0.145 4.175 4.320 -0.001 0.000 0.207 208 K C 1.649 178.191 176.600 -0.095 0.000 1.048 208 K CA 1.656 57.896 56.287 -0.078 0.000 0.930 208 K CB -0.174 32.279 32.500 -0.078 0.000 0.716 208 K HN 0.402 nan 8.250 nan 0.000 0.444 209 K N -0.291 119.986 120.400 -0.205 0.000 2.487 209 K HA 0.015 4.335 4.320 -0.001 0.000 0.192 209 K C 0.623 177.198 176.600 -0.042 0.000 1.027 209 K CA 0.474 56.655 56.287 -0.176 0.000 1.054 209 K CB 0.427 32.690 32.500 -0.394 0.000 0.824 209 K HN 0.367 nan 8.250 nan 0.000 0.510 210 G N 1.693 110.475 108.800 -0.031 0.000 2.182 210 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.248 210 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.248 210 G C 0.058 175.028 174.900 0.117 0.000 1.042 210 G CA -0.359 44.787 45.100 0.077 0.000 0.775 210 G HN 0.270 nan 8.290 nan 0.000 0.501 211 F N -0.899 118.887 119.950 -0.272 0.000 2.480 211 F HA 0.281 4.808 4.527 -0.001 0.000 0.319 211 F C 1.975 177.726 175.800 -0.081 0.000 1.230 211 F CA -0.300 57.456 58.000 -0.406 0.000 1.285 211 F CB 0.348 39.170 39.000 -0.296 0.000 1.208 211 F HN 0.323 nan 8.300 nan 0.000 0.579 212 C N 2.958 122.364 119.300 0.176 0.000 2.679 212 C HA 0.142 4.602 4.460 -0.001 0.000 0.417 212 C C 1.166 176.392 174.990 0.392 0.000 1.302 212 C CA -0.501 58.723 59.018 0.344 0.000 1.973 212 C CB -0.811 27.209 27.740 0.467 0.000 2.715 212 C HN 0.735 nan 8.230 nan 0.000 0.628 213 L N 4.778 126.202 121.223 0.335 0.000 2.700 213 L HA 0.134 4.474 4.340 -0.001 0.000 0.234 213 L C 1.389 178.382 176.870 0.206 0.000 1.156 213 L CA -0.009 54.951 54.840 0.200 0.000 0.946 213 L CB -0.779 41.348 42.059 0.112 0.000 1.216 213 L HN 0.902 nan 8.230 nan 0.000 0.493 214 Y N 1.621 122.058 120.300 0.228 0.000 2.165 214 Y HA -0.286 4.264 4.550 -0.001 0.000 0.286 214 Y C 2.301 178.159 175.900 -0.069 0.000 1.155 214 Y CA 1.880 60.044 58.100 0.106 0.000 1.164 214 Y CB 0.205 38.781 38.460 0.193 0.000 0.978 214 Y HN 0.250 nan 8.280 nan 0.000 0.513 215 E N -0.104 120.049 120.200 -0.080 0.000 2.268 215 E HA -0.142 4.208 4.350 -0.001 0.000 0.195 215 E C 1.443 177.958 176.600 -0.142 0.000 0.995 215 E CA 0.904 57.196 56.400 -0.181 0.000 0.836 215 E CB -0.128 29.491 29.700 -0.135 0.000 0.763 215 E HN 0.518 nan 8.360 nan 0.000 0.491 216 L N -0.587 120.572 121.223 -0.107 0.000 2.629 216 L HA 0.219 4.559 4.340 -0.001 0.000 0.230 216 L C 1.150 178.020 176.870 0.001 0.000 1.151 216 L CA 0.212 55.011 54.840 -0.068 0.000 0.924 216 L CB 0.467 42.385 42.059 -0.235 0.000 1.137 216 L HN 0.218 nan 8.230 nan 0.000 0.457 217 G N -1.000 107.727 108.800 -0.121 0.000 2.168 217 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.197 217 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.197 217 G C 0.320 175.145 174.900 -0.126 0.000 0.997 217 G CA -0.177 44.840 45.100 -0.138 0.000 0.658 217 G HN 0.278 nan 8.290 nan 0.000 0.513 218 C N 1.689 120.936 119.300 -0.087 0.000 2.523 218 C HA 0.448 4.908 4.460 -0.001 0.000 0.406 218 C C 1.539 176.538 174.990 0.014 0.000 1.449 218 C CA 0.435 59.462 59.018 0.014 0.000 1.588 218 C CB 0.073 27.891 27.740 0.129 0.000 2.514 218 C HN 0.353 nan 8.230 nan 0.000 0.606 219 K N 4.305 124.729 120.400 0.041 0.000 2.397 219 K HA 0.153 4.473 4.320 -0.001 0.000 0.202 219 K C 1.857 178.483 176.600 0.044 0.000 1.022 219 K CA 0.681 56.989 56.287 0.035 0.000 1.141 219 K CB -0.367 32.159 32.500 0.043 0.000 0.857 219 K HN 0.985 nan 8.250 nan 0.000 0.514 220 G N 2.966 111.824 108.800 0.097 0.000 2.513 220 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.219 220 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.219 220 G C -1.078 173.832 174.900 0.017 0.000 1.160 220 G CA 0.644 45.816 45.100 0.120 0.000 0.767 220 G HN 0.280 nan 8.290 nan 0.000 0.571 221 P HA 0.028 nan 4.420 nan 0.000 0.228 221 P C 1.245 178.438 177.300 -0.180 0.000 1.151 221 P CA 1.366 64.285 63.100 -0.302 0.000 0.770 221 P CB 0.031 31.456 31.700 -0.459 0.000 0.786 222 V N -6.860 112.986 119.914 -0.114 0.000 3.166 222 V HA 0.345 4.464 4.120 -0.001 0.000 0.332 222 V C -0.002 176.022 176.094 -0.116 0.000 1.434 222 V CA -0.140 62.098 62.300 -0.103 0.000 1.121 222 V CB -0.261 31.550 31.823 -0.020 0.000 1.062 222 V HN -0.204 nan 8.190 nan 0.000 0.489 223 T N 1.270 115.725 114.554 -0.164 0.000 2.792 223 T HA 0.649 4.999 4.350 -0.001 0.000 0.280 223 T C -1.216 173.378 174.700 -0.177 0.000 0.990 223 T CA -0.053 61.993 62.100 -0.090 0.000 0.960 223 T CB 1.318 70.175 68.868 -0.017 0.000 0.939 223 T HN 0.274 nan 8.240 nan 0.000 0.439 224 Y N 3.427 123.781 120.300 0.089 0.000 2.367 224 Y HA 0.591 5.141 4.550 -0.001 0.000 0.342 224 Y C 0.823 176.859 175.900 0.226 0.000 0.979 224 Y CA -0.359 57.822 58.100 0.135 0.000 1.161 224 Y CB 0.706 39.256 38.460 0.150 0.000 1.155 224 Y HN 0.534 nan 8.280 nan 0.000 0.503 225 N N 1.181 120.008 118.700 0.211 0.000 3.348 225 N HA 0.065 4.805 4.740 -0.001 0.000 0.233 225 N C -0.956 174.503 175.510 -0.087 0.000 1.440 225 N CA -0.503 52.587 53.050 0.065 0.000 0.887 225 N CB 1.042 39.599 38.487 0.118 0.000 1.410 225 N HN 0.584 nan 8.380 nan 0.000 0.502 226 N N -0.553 118.027 118.700 -0.199 0.000 2.204 226 N HA 0.117 4.856 4.740 -0.001 0.000 0.219 226 N C 1.010 176.320 175.510 -0.334 0.000 1.151 226 N CA -0.089 52.820 53.050 -0.235 0.000 0.867 226 N CB -0.905 37.458 38.487 -0.207 0.000 1.043 226 N HN 0.430 nan 8.380 nan 0.000 0.516 227 C N 1.513 120.622 119.300 -0.319 0.000 2.349 227 C HA -0.115 4.345 4.460 -0.001 0.000 0.274 227 C C -0.099 174.445 174.990 -0.744 0.000 1.178 227 C CA 1.350 60.140 59.018 -0.379 0.000 1.769 227 C CB -1.329 26.442 27.740 0.050 0.000 2.047 227 C HN 0.431 nan 8.230 nan 0.000 0.448 228 P HA -0.097 nan 4.420 nan 0.000 0.223 228 P C 1.263 178.176 177.300 -0.645 0.000 1.151 228 P CA 1.610 63.839 63.100 -1.451 0.000 0.787 228 P CB -0.147 30.763 31.700 -1.316 0.000 0.788 229 K N 0.737 120.862 120.400 -0.460 0.000 2.076 229 K HA -0.041 4.279 4.320 -0.001 0.000 0.204 229 K C 1.792 178.249 176.600 -0.238 0.000 1.051 229 K CA 1.496 57.615 56.287 -0.280 0.000 0.949 229 K CB -0.071 32.299 32.500 -0.217 0.000 0.726 229 K HN 0.051 nan 8.250 nan 0.000 0.443 230 V N -1.244 118.498 119.914 -0.287 0.000 3.621 230 V HA 0.274 4.394 4.120 -0.001 0.000 0.263 230 V C 0.619 176.555 176.094 -0.262 0.000 1.272 230 V CA -0.391 61.760 62.300 -0.248 0.000 1.080 230 V CB -0.682 30.984 31.823 -0.260 0.000 0.816 230 V HN 0.256 nan 8.190 nan 0.000 0.451 231 L N -1.498 119.530 121.223 -0.324 0.000 0.649 231 L HA -0.203 4.136 4.340 -0.001 0.000 0.356 231 L C -0.490 176.165 176.870 -0.357 0.000 1.024 231 L CA 0.520 55.242 54.840 -0.197 0.000 1.223 231 L CB -1.154 40.904 42.059 -0.002 0.000 0.103 231 L HN 0.280 nan 8.230 nan 0.000 0.101 232 F N -0.071 119.918 119.950 0.064 0.000 2.480 232 F HA 0.372 4.898 4.527 -0.001 0.000 0.329 232 F C 0.907 176.733 175.800 0.042 0.000 1.091 232 F CA -0.091 57.937 58.000 0.047 0.000 0.972 232 F CB 1.460 40.501 39.000 0.069 0.000 1.150 232 F HN 0.601 nan 8.300 nan 0.000 0.467 233 N N 1.086 119.901 118.700 0.191 0.000 2.693 233 N HA -0.310 4.430 4.740 -0.001 0.000 0.249 233 N C -0.032 175.526 175.510 0.080 0.000 1.119 233 N CA 0.954 54.075 53.050 0.118 0.000 0.717 233 N CB -1.272 37.291 38.487 0.128 0.000 1.071 233 N HN 0.668 nan 8.380 nan 0.000 0.555 234 Q N -3.897 115.934 119.800 0.052 0.000 2.416 234 Q HA -0.225 4.114 4.340 -0.001 0.000 0.235 234 Q C 0.818 176.853 176.000 0.059 0.000 0.773 234 Q CA 1.553 57.376 55.803 0.033 0.000 1.286 234 Q CB -1.717 27.035 28.738 0.024 0.000 1.556 234 Q HN 0.847 nan 8.270 nan 0.000 0.650 235 V N -6.581 113.391 119.914 0.096 0.000 3.332 235 V HA 0.515 4.635 4.120 -0.001 0.000 0.263 235 V C 0.429 176.611 176.094 0.146 0.000 1.562 235 V CA 0.492 62.854 62.300 0.104 0.000 1.040 235 V CB 1.039 32.915 31.823 0.089 0.000 0.857 235 V HN 0.206 nan 8.190 nan 0.000 0.428 236 N N -0.136 118.690 118.700 0.210 0.000 3.046 236 N HA 0.475 5.215 4.740 -0.001 0.000 0.243 236 N C -2.290 173.500 175.510 0.467 0.000 1.452 236 N CA 0.079 53.291 53.050 0.271 0.000 0.882 236 N CB 2.455 41.041 38.487 0.165 0.000 1.425 236 N HN 0.509 nan 8.380 nan 0.000 0.517 237 W N 0.032 121.434 121.300 0.170 0.000 3.042 237 W HA 0.507 5.167 4.660 -0.001 0.000 0.342 237 W C -2.528 174.068 176.519 0.128 0.000 1.240 237 W CA -1.187 56.299 57.345 0.236 0.000 1.166 237 W CB -0.522 29.102 29.460 0.274 0.000 1.469 237 W HN 0.321 nan 8.180 nan 0.000 0.579 238 P HA -0.222 nan 4.420 nan 0.000 0.216 238 P C 1.829 178.860 177.300 -0.447 0.000 1.157 238 P CA 2.429 65.412 63.100 -0.195 0.000 0.880 238 P CB 0.230 31.892 31.700 -0.063 0.000 0.791 239 V N -0.419 118.862 119.914 -1.053 0.000 2.515 239 V HA -0.246 3.873 4.120 -0.001 0.000 0.250 239 V C 2.650 178.348 176.094 -0.661 0.000 1.058 239 V CA 1.778 63.552 62.300 -0.877 0.000 1.064 239 V CB -1.228 29.969 31.823 -1.044 0.000 0.675 239 V HN 0.209 nan 8.190 nan 0.000 0.461 240 Q N 0.302 119.540 119.800 -0.937 0.000 2.170 240 Q HA -0.152 4.188 4.340 -0.001 0.000 0.203 240 Q C 1.851 177.752 176.000 -0.165 0.000 0.976 240 Q CA 1.702 57.295 55.803 -0.350 0.000 0.858 240 Q CB -0.182 28.455 28.738 -0.169 0.000 0.907 240 Q HN 0.635 nan 8.270 nan 0.000 0.433 241 A N -0.545 122.165 122.820 -0.184 0.000 2.302 241 A HA 0.351 4.671 4.320 -0.001 0.000 0.219 241 A C 1.231 178.807 177.584 -0.014 0.000 1.243 241 A CA 0.629 52.626 52.037 -0.067 0.000 0.856 241 A CB -0.407 18.558 19.000 -0.059 0.000 0.893 241 A HN 0.594 nan 8.150 nan 0.000 0.491 242 G N -1.183 107.603 108.800 -0.022 0.000 2.143 242 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.249 242 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.249 242 G C 0.038 175.060 174.900 0.204 0.000 0.981 242 G CA 0.413 45.563 45.100 0.084 0.000 0.665 242 G HN 0.813 nan 8.290 nan 0.000 0.528 243 H N 1.087 120.173 119.070 0.026 0.000 2.495 243 H HA 0.471 5.026 4.556 -0.001 0.000 0.348 243 H C -2.388 172.960 175.328 0.034 0.000 1.113 243 H CA -1.458 54.646 56.048 0.094 0.000 1.195 243 H CB 2.731 32.472 29.762 -0.035 0.000 1.521 243 H HN 0.112 nan 8.280 nan 0.000 0.509 244 P HA -0.081 nan 4.420 nan 0.000 0.268 244 P C 0.233 177.587 177.300 0.090 0.000 1.208 244 P CA -0.086 63.018 63.100 0.007 0.000 0.777 244 P CB 0.735 32.387 31.700 -0.081 0.000 0.875 245 C N 3.816 123.159 119.300 0.073 0.000 2.653 245 C HA 0.103 4.563 4.460 -0.001 0.000 0.421 245 C C 2.138 177.134 174.990 0.009 0.000 1.334 245 C CA -0.161 58.899 59.018 0.069 0.000 1.885 245 C CB -1.653 26.169 27.740 0.137 0.000 2.645 245 C HN 0.507 nan 8.230 nan 0.000 0.601 246 L N 4.774 125.949 121.223 -0.080 0.000 2.509 246 L HA 0.235 4.575 4.340 -0.001 0.000 0.222 246 L C 1.999 178.874 176.870 0.010 0.000 1.123 246 L CA 0.879 55.659 54.840 -0.100 0.000 0.856 246 L CB -0.766 41.024 42.059 -0.448 0.000 0.985 246 L HN 1.111 nan 8.230 nan 0.000 0.456 247 G N 0.472 109.199 108.800 -0.122 0.000 2.182 247 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.248 247 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.248 247 G C 0.848 175.384 174.900 -0.606 0.000 1.042 247 G CA 0.275 45.271 45.100 -0.174 0.000 0.775 247 G HN 0.555 nan 8.290 nan 0.000 0.501 248 C N -0.373 118.394 119.300 -0.888 0.000 2.491 248 C HA 0.426 4.886 4.460 -0.001 0.000 0.277 248 C C 2.580 177.098 174.990 -0.787 0.000 1.455 248 C CA 1.194 59.203 59.018 -1.681 0.000 1.758 248 C CB -0.989 26.146 27.740 -1.008 0.000 1.745 248 C HN 1.218 nan 8.230 nan 0.000 0.558 249 S N -0.936 114.583 115.700 -0.303 0.000 2.577 249 S HA 0.214 4.684 4.470 -0.001 0.000 0.219 249 S C 0.048 174.683 174.600 0.058 0.000 0.962 249 S CA -0.050 58.159 58.200 0.014 0.000 0.921 249 S CB -0.299 63.026 63.200 0.208 0.000 0.789 249 S HN 0.641 nan 8.310 nan 0.000 0.497 250 E N 2.974 123.150 120.200 -0.041 0.000 2.266 250 E HA 0.420 4.769 4.350 -0.001 0.000 0.277 250 E C -2.851 173.741 176.600 -0.014 0.000 1.018 250 E CA -2.857 53.535 56.400 -0.013 0.000 0.840 250 E CB 0.696 30.410 29.700 0.023 0.000 1.082 250 E HN 0.137 nan 8.360 nan 0.000 0.395 251 P HA -0.013 nan 4.420 nan 0.000 0.264 251 P C -0.603 176.679 177.300 -0.030 0.000 1.193 251 P CA 0.333 63.154 63.100 -0.464 0.000 0.763 251 P CB 0.309 31.583 31.700 -0.710 0.000 0.810 252 D N 0.990 121.465 120.400 0.125 0.000 2.911 252 D HA -0.236 4.404 4.640 -0.001 0.000 0.227 252 D C 0.706 177.056 176.300 0.084 0.000 1.164 252 D CA 0.870 54.944 54.000 0.124 0.000 0.782 252 D CB -1.891 38.948 40.800 0.064 0.000 1.094 252 D HN 0.550 nan 8.370 nan 0.000 0.425 253 F N -1.831 118.106 119.950 -0.023 0.000 2.216 253 F HA -0.081 4.445 4.527 -0.001 0.000 0.300 253 F C 2.143 177.882 175.800 -0.103 0.000 1.085 253 F CA 0.571 58.511 58.000 -0.100 0.000 1.326 253 F CB -0.895 38.011 39.000 -0.156 0.000 1.027 253 F HN 0.062 nan 8.300 nan 0.000 0.497 254 W N 1.507 122.345 121.300 -0.770 0.000 2.331 254 W HA -0.194 4.466 4.660 -0.000 0.000 0.291 254 W C 1.769 178.103 176.519 -0.309 0.000 1.214 254 W CA 1.376 58.403 57.345 -0.530 0.000 1.228 254 W CB -0.355 28.848 29.460 -0.428 0.000 1.135 254 W HN 0.125 nan 8.180 nan 0.000 0.537 255 D N -2.060 118.333 120.400 -0.012 0.000 2.423 255 D HA -0.032 4.608 4.640 -0.001 0.000 0.212 255 D C 2.157 178.427 176.300 -0.051 0.000 1.060 255 D CA 1.646 55.628 54.000 -0.031 0.000 0.872 255 D CB -0.211 40.592 40.800 0.005 0.000 1.012 255 D HN 0.194 nan 8.370 nan 0.000 0.503 256 T N -1.745 112.791 114.554 -0.029 0.000 3.054 256 T HA 0.045 4.395 4.350 -0.001 0.000 0.259 256 T C 1.625 176.306 174.700 -0.031 0.000 1.092 256 T CA 0.343 62.434 62.100 -0.016 0.000 1.121 256 T CB 0.142 69.021 68.868 0.017 0.000 0.912 256 T HN -0.121 nan 8.240 nan 0.000 0.489 257 M N 2.538 122.108 119.600 -0.050 0.000 2.333 257 M HA 0.254 4.734 4.480 -0.001 0.000 0.257 257 M C 0.639 176.780 176.300 -0.264 0.000 1.078 257 M CA 0.245 55.521 55.300 -0.040 0.000 1.005 257 M CB -0.119 32.592 32.600 0.185 0.000 1.444 257 M HN 0.396 nan 8.290 nan 0.000 0.496 258 T N -0.219 114.070 114.554 -0.442 0.000 2.922 258 T HA 0.598 4.948 4.350 -0.001 0.000 0.285 258 T C -2.519 172.040 174.700 -0.235 0.000 1.005 258 T CA -1.572 60.194 62.100 -0.557 0.000 1.061 258 T CB 0.849 69.343 68.868 -0.624 0.000 1.007 258 T HN -0.025 nan 8.240 nan 0.000 0.502 259 P HA 0.192 nan 4.420 nan 0.000 0.268 259 P C 0.056 177.295 177.300 -0.101 0.000 1.204 259 P CA -0.420 62.611 63.100 -0.115 0.000 0.768 259 P CB 0.179 31.888 31.700 0.015 0.000 0.842 260 F N 0.230 120.190 119.950 0.017 0.000 2.293 260 F HA -0.064 4.462 4.527 -0.001 0.000 0.300 260 F C 1.432 177.051 175.800 -0.301 0.000 1.086 260 F CA 1.247 59.156 58.000 -0.151 0.000 1.375 260 F CB -0.734 38.133 39.000 -0.222 0.000 1.045 260 F HN 0.393 nan 8.300 nan 0.000 0.516 261 Y N -0.381 120.044 120.300 0.208 0.000 2.532 261 Y HA 0.214 4.763 4.550 -0.001 0.000 0.283 261 Y C 0.406 176.320 175.900 0.023 0.000 1.181 261 Y CA -0.362 57.811 58.100 0.121 0.000 1.256 261 Y CB -0.302 38.251 38.460 0.154 0.000 1.112 261 Y HN -0.126 nan 8.280 nan 0.000 0.521 262 E N -0.122 120.121 120.200 0.071 0.000 2.359 262 E HA 0.334 4.684 4.350 -0.001 0.000 0.266 262 E C -0.713 175.826 176.600 -0.101 0.000 0.920 262 E CA -0.892 55.498 56.400 -0.017 0.000 0.788 262 E CB 1.722 31.422 29.700 -0.000 0.000 1.279 262 E HN 0.008 nan 8.360 nan 0.000 0.438 263 Q N 0.198 119.903 119.800 -0.159 0.000 2.205 263 Q HA 0.502 4.841 4.340 -0.001 0.000 0.249 263 Q C 0.363 176.308 176.000 -0.092 0.000 0.948 263 Q CA -0.554 55.135 55.803 -0.190 0.000 0.895 263 Q CB 1.416 29.971 28.738 -0.306 0.000 1.249 263 Q HN 0.705 nan 8.270 nan 0.000 0.458 264 G N 0.000 108.763 108.800 -0.062 0.000 5.446 264 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 264 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 264 G CA 0.000 45.082 45.100 -0.031 0.000 0.502 264 G HN 0.000 nan 8.290 nan 0.000 0.925