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 1s72_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 0.000 177.619 177.584 0.058 0.000 1.274 1 A CA 0.000 52.063 52.037 0.043 0.000 0.836 1 A CB 0.000 19.027 19.000 0.045 0.000 0.831 2 R N 0.914 121.459 120.500 0.074 0.000 2.585 2 R HA 0.317 4.657 4.340 0.000 0.000 0.275 2 R C 0.798 177.185 176.300 0.145 0.000 1.018 2 R CA 0.818 56.972 56.100 0.090 0.000 1.072 2 R CB 0.333 30.681 30.300 0.080 0.000 0.953 2 R HN 0.894 nan 8.270 nan 0.000 0.419 3 S N 1.676 117.455 115.700 0.132 0.000 2.617 3 S HA 0.234 4.704 4.470 0.000 0.000 0.269 3 S C 1.254 175.953 174.600 0.165 0.000 1.292 3 S CA -0.350 57.924 58.200 0.124 0.000 1.010 3 S CB 1.787 65.102 63.200 0.192 0.000 0.944 3 S HN 0.672 nan 8.310 nan 0.000 0.536 4 A N 1.070 123.868 122.820 -0.038 0.000 1.933 4 A HA 0.009 4.329 4.320 0.000 0.000 0.218 4 A C 1.787 179.410 177.584 0.065 0.000 1.175 4 A CA 1.270 53.273 52.037 -0.056 0.000 0.628 4 A CB -1.406 17.408 19.000 -0.310 0.000 0.814 4 A HN 0.939 nan 8.150 nan 0.000 0.444 5 Y N 1.236 121.623 120.300 0.147 0.000 2.207 5 Y HA -0.268 4.282 4.550 0.000 0.000 0.287 5 Y C 3.071 179.035 175.900 0.106 0.000 1.156 5 Y CA 1.450 59.612 58.100 0.102 0.000 1.182 5 Y CB -0.458 38.033 38.460 0.053 0.000 0.979 5 Y HN 0.500 nan 8.280 nan 0.000 0.521 6 S N -0.509 115.331 115.700 0.233 0.000 2.440 6 S HA -0.272 4.198 4.470 0.000 0.000 0.240 6 S C 1.513 176.095 174.600 -0.029 0.000 1.014 6 S CA 1.404 59.639 58.200 0.057 0.000 0.980 6 S CB -0.964 62.203 63.200 -0.055 0.000 0.775 6 S HN 0.521 nan 8.310 nan 0.000 0.499 7 Y N 1.318 121.655 120.300 0.063 0.000 2.337 7 Y HA 0.291 4.841 4.550 0.000 0.000 0.293 7 Y C 2.188 178.142 175.900 0.089 0.000 1.123 7 Y CA 0.370 58.502 58.100 0.054 0.000 1.201 7 Y CB -0.377 38.097 38.460 0.024 0.000 1.011 7 Y HN 0.269 nan 8.280 nan 0.000 0.545 8 I N -0.453 120.275 120.570 0.264 0.000 2.286 8 I HA -0.246 3.924 4.170 0.000 0.000 0.245 8 I C 2.603 178.885 176.117 0.276 0.000 1.104 8 I CA 1.180 62.639 61.300 0.266 0.000 1.397 8 I CB -0.341 37.794 38.000 0.225 0.000 1.072 8 I HN 0.049 nan 8.210 nan 0.000 0.417 9 R N 1.088 121.693 120.500 0.175 0.000 2.083 9 R HA -0.243 4.097 4.340 0.000 0.000 0.237 9 R C 2.195 178.579 176.300 0.140 0.000 1.137 9 R CA 2.114 58.293 56.100 0.131 0.000 0.951 9 R CB -0.363 29.974 30.300 0.063 0.000 0.851 9 R HN 0.335 nan 8.270 nan 0.000 0.434 10 D N -0.330 120.115 120.400 0.076 0.000 2.178 10 D HA -0.134 4.506 4.640 0.000 0.000 0.201 10 D C 1.541 177.875 176.300 0.058 0.000 0.980 10 D CA 1.271 55.290 54.000 0.033 0.000 0.842 10 D CB 0.136 40.901 40.800 -0.057 0.000 0.948 10 D HN 0.422 nan 8.370 nan 0.000 0.472 11 A N -0.064 122.813 122.820 0.095 0.000 1.898 11 A HA -0.145 4.175 4.320 0.000 0.000 0.216 11 A C 1.862 179.417 177.584 -0.050 0.000 1.181 11 A CA 0.762 52.811 52.037 0.019 0.000 0.620 11 A CB -1.253 17.765 19.000 0.030 0.000 0.819 11 A HN 0.345 nan 8.150 nan 0.000 0.442 12 W N 0.839 122.154 121.300 0.025 0.000 2.961 12 W HA 0.078 4.738 4.660 -0.000 0.000 0.240 12 W C 1.858 178.392 176.519 0.025 0.000 1.305 12 W CA 0.811 58.173 57.345 0.029 0.000 1.465 12 W CB 0.035 29.511 29.460 0.025 0.000 1.135 12 W HN 0.490 nan 8.180 nan 0.000 0.688 13 E N -0.200 120.094 120.200 0.157 0.000 2.204 13 E HA -0.096 4.254 4.350 0.000 0.000 0.194 13 E C 0.331 176.968 176.600 0.061 0.000 0.989 13 E CA 0.718 57.181 56.400 0.105 0.000 0.824 13 E CB -0.122 29.615 29.700 0.061 0.000 0.756 13 E HN 0.182 nan 8.360 nan 0.000 0.477 14 N N 0.780 119.483 118.700 0.005 0.000 2.791 14 N HA 0.093 4.833 4.740 0.000 0.000 0.265 14 N C -2.244 173.197 175.510 -0.115 0.000 1.580 14 N CA -0.846 52.185 53.050 -0.032 0.000 0.809 14 N CB 1.360 39.828 38.487 -0.032 0.000 1.178 14 N HN 0.036 nan 8.380 nan 0.000 0.499 15 P HA -0.075 nan 4.420 nan 0.000 0.229 15 P C 1.047 178.224 177.300 -0.205 0.000 1.150 15 P CA 0.872 63.777 63.100 -0.325 0.000 0.765 15 P CB 0.229 31.760 31.700 -0.282 0.000 0.783 16 G N -1.319 107.416 108.800 -0.109 0.000 3.126 16 G HA2 0.061 4.021 3.960 0.000 0.000 0.224 16 G HA3 0.061 4.021 3.960 0.000 0.000 0.224 16 G C 0.057 174.911 174.900 -0.076 0.000 1.142 16 G CA -0.076 44.981 45.100 -0.071 0.000 0.759 16 G HN 0.191 nan 8.290 nan 0.000 0.550 17 D N -0.614 119.730 120.400 -0.093 0.000 2.450 17 D HA 0.516 5.156 4.640 0.000 0.000 0.238 17 D C 0.977 177.220 176.300 -0.095 0.000 1.020 17 D CA 0.488 54.440 54.000 -0.080 0.000 1.010 17 D CB 1.644 42.408 40.800 -0.060 0.000 1.342 17 D HN 0.244 nan 8.370 nan 0.000 0.530 18 G N 0.458 109.212 108.800 -0.077 0.000 2.598 18 G HA2 -0.342 3.618 3.960 0.000 0.000 0.269 18 G HA3 -0.342 3.618 3.960 0.000 0.000 0.269 18 G C 0.813 175.662 174.900 -0.085 0.000 1.289 18 G CA 0.552 45.608 45.100 -0.073 0.000 0.926 18 G HN 0.554 nan 8.290 nan 0.000 0.567 19 Q N -0.950 118.806 119.800 -0.073 0.000 2.084 19 Q HA -0.092 4.248 4.340 0.000 0.000 0.202 19 Q C 2.806 178.747 176.000 -0.098 0.000 0.978 19 Q CA 1.633 57.394 55.803 -0.071 0.000 0.844 19 Q CB -0.180 28.531 28.738 -0.046 0.000 0.898 19 Q HN 0.534 nan 8.270 nan 0.000 0.426 20 L N 1.113 122.250 121.223 -0.143 0.000 2.043 20 L HA -0.194 4.146 4.340 0.000 0.000 0.212 20 L C 2.220 178.957 176.870 -0.221 0.000 1.075 20 L CA 2.171 56.868 54.840 -0.238 0.000 0.752 20 L CB -0.948 40.858 42.059 -0.421 0.000 0.891 20 L HN 0.148 nan 8.230 nan 0.000 0.432 21 A N -0.867 121.848 122.820 -0.176 0.000 1.917 21 A HA -0.312 4.008 4.320 0.000 0.000 0.219 21 A C 2.357 179.901 177.584 -0.067 0.000 1.182 21 A CA 2.038 54.000 52.037 -0.125 0.000 0.633 21 A CB -0.776 18.161 19.000 -0.105 0.000 0.819 21 A HN 0.644 nan 8.150 nan 0.000 0.448 22 E N -0.385 119.773 120.200 -0.070 0.000 2.107 22 E HA -0.099 4.251 4.350 0.000 0.000 0.191 22 E C 1.947 178.567 176.600 0.034 0.000 0.982 22 E CA 0.699 57.085 56.400 -0.022 0.000 0.809 22 E CB -0.175 29.487 29.700 -0.064 0.000 0.756 22 E HN 0.641 nan 8.360 nan 0.000 0.459 23 L N 0.675 121.875 121.223 -0.038 0.000 1.994 23 L HA -0.245 4.095 4.340 0.000 0.000 0.208 23 L C 2.788 179.581 176.870 -0.127 0.000 1.071 23 L CA 1.112 55.914 54.840 -0.062 0.000 0.745 23 L CB -0.554 41.464 42.059 -0.067 0.000 0.892 23 L HN 0.233 nan 8.230 nan 0.000 0.431 24 Q N -0.832 118.877 119.800 -0.153 0.000 2.030 24 Q HA -0.290 4.050 4.340 0.000 0.000 0.204 24 Q C 1.923 177.805 176.000 -0.196 0.000 0.986 24 Q CA 2.140 57.800 55.803 -0.239 0.000 0.843 24 Q CB -0.727 27.914 28.738 -0.162 0.000 0.904 24 Q HN 0.610 nan 8.270 nan 0.000 0.420 25 W N 1.787 122.959 121.300 -0.214 0.000 2.350 25 W HA -0.228 4.432 4.660 0.000 0.000 0.289 25 W C 2.026 178.432 176.519 -0.188 0.000 1.215 25 W CA 1.809 59.056 57.345 -0.164 0.000 1.236 25 W CB 0.049 29.441 29.460 -0.113 0.000 1.130 25 W HN 0.245 nan 8.180 nan 0.000 0.541 26 Q N -0.565 119.213 119.800 -0.036 0.000 2.061 26 Q HA -0.095 4.245 4.340 0.000 0.000 0.195 26 Q C 2.365 178.136 176.000 -0.382 0.000 0.967 26 Q CA 1.324 57.016 55.803 -0.185 0.000 0.829 26 Q CB -0.315 28.418 28.738 -0.008 0.000 0.900 26 Q HN 0.214 nan 8.270 nan 0.000 0.450 27 R N 0.617 120.829 120.500 -0.481 0.000 2.080 27 R HA -0.181 4.159 4.340 0.000 0.000 0.236 27 R C 2.281 177.899 176.300 -1.136 0.000 1.137 27 R CA 1.669 57.278 56.100 -0.819 0.000 0.943 27 R CB -0.189 29.434 30.300 -1.128 0.000 0.846 27 R HN 0.331 nan 8.270 nan 0.000 0.431 28 Q N 0.332 119.483 119.800 -1.082 0.000 2.248 28 Q HA -0.249 4.091 4.340 0.000 0.000 0.208 28 Q C 2.109 177.869 176.000 -0.400 0.000 0.984 28 Q CA 1.434 56.740 55.803 -0.828 0.000 0.875 28 Q CB -0.076 28.358 28.738 -0.507 0.000 0.910 28 Q HN 0.504 nan 8.270 nan 0.000 0.433 29 Q N 0.446 119.997 119.800 -0.415 0.000 2.084 29 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 29 Q C 1.727 177.637 176.000 -0.150 0.000 0.978 29 Q CA 1.330 56.966 55.803 -0.278 0.000 0.844 29 Q CB 0.034 28.555 28.738 -0.363 0.000 0.898 29 Q HN 0.474 nan 8.270 nan 0.000 0.426 30 E N -0.549 119.546 120.200 -0.176 0.000 2.112 30 E HA -0.140 4.210 4.350 0.000 0.000 0.190 30 E C 1.714 178.392 176.600 0.129 0.000 0.979 30 E CA 0.525 56.907 56.400 -0.031 0.000 0.814 30 E CB 0.001 29.682 29.700 -0.032 0.000 0.762 30 E HN 0.391 nan 8.360 nan 0.000 0.460 31 W N 1.493 122.698 121.300 -0.157 0.000 2.335 31 W HA -0.102 4.558 4.660 0.000 0.000 0.311 31 W C 2.093 178.676 176.519 0.106 0.000 1.213 31 W CA 0.717 57.974 57.345 -0.147 0.000 1.274 31 W CB -0.862 28.220 29.460 -0.629 0.000 1.148 31 W HN 0.026 nan 8.180 nan 0.000 0.498 32 R N 0.053 120.784 120.500 0.385 0.000 2.249 32 R HA -0.134 4.206 4.340 0.000 0.000 0.230 32 R C 1.335 177.760 176.300 0.209 0.000 1.121 32 R CA 1.195 57.511 56.100 0.360 0.000 0.997 32 R CB -0.391 30.061 30.300 0.253 0.000 0.867 32 R HN 0.142 nan 8.270 nan 0.000 0.465 33 N N 0.371 119.166 118.700 0.158 0.000 2.280 33 N HA 0.017 4.757 4.740 0.000 0.000 0.192 33 N C -0.227 175.347 175.510 0.107 0.000 1.109 33 N CA 0.357 53.469 53.050 0.103 0.000 0.855 33 N CB 0.507 39.031 38.487 0.062 0.000 0.974 33 N HN 0.358 nan 8.380 nan 0.000 0.482 34 E N -0.262 120.026 120.200 0.146 0.000 2.292 34 E HA 0.445 4.795 4.350 0.000 0.000 0.258 34 E C 0.690 177.354 176.600 0.106 0.000 1.115 34 E CA -0.770 55.700 56.400 0.116 0.000 0.929 34 E CB 0.906 30.675 29.700 0.116 0.000 1.161 34 E HN 0.035 nan 8.360 nan 0.000 0.453 35 G N -0.418 108.424 108.800 0.071 0.000 2.508 35 G HA2 0.272 4.232 3.960 0.000 0.000 0.278 35 G HA3 0.272 4.232 3.960 0.000 0.000 0.278 35 G C 0.699 175.635 174.900 0.059 0.000 1.389 35 G CA 0.202 45.334 45.100 0.054 0.000 1.050 35 G HN 0.505 nan 8.290 nan 0.000 0.522 36 A N -1.654 121.185 122.820 0.031 0.000 1.898 36 A HA 0.262 4.582 4.320 0.000 0.000 0.216 36 A C 0.839 178.438 177.584 0.025 0.000 1.181 36 A CA 1.337 53.388 52.037 0.022 0.000 0.620 36 A CB -0.295 18.706 19.000 0.002 0.000 0.819 36 A HN 0.647 nan 8.150 nan 0.000 0.442 37 V N 1.502 121.424 119.914 0.014 0.000 2.409 37 V HA 0.371 4.491 4.120 0.000 0.000 0.290 37 V C -1.317 174.798 176.094 0.035 0.000 1.017 37 V CA -0.764 61.553 62.300 0.028 0.000 0.841 37 V CB 1.516 33.346 31.823 0.011 0.000 1.003 37 V HN 0.343 nan 8.190 nan 0.000 0.426 38 E N 3.693 123.917 120.200 0.039 0.000 2.155 38 E HA 0.362 4.712 4.350 0.000 0.000 0.264 38 E C -0.293 176.348 176.600 0.068 0.000 0.886 38 E CA -0.717 55.706 56.400 0.038 0.000 0.752 38 E CB 2.400 32.096 29.700 -0.007 0.000 1.133 38 E HN 0.590 nan 8.360 nan 0.000 0.414 39 R N 3.885 124.467 120.500 0.136 0.000 2.442 39 R HA 0.265 4.605 4.340 0.000 0.000 0.291 39 R C 0.154 176.488 176.300 0.056 0.000 1.069 39 R CA -0.081 56.102 56.100 0.139 0.000 1.022 39 R CB 0.181 30.612 30.300 0.218 0.000 0.976 39 R HN 0.562 nan 8.270 nan 0.000 0.443 40 I N 0.555 121.136 120.570 0.018 0.000 2.569 40 I HA 0.320 4.490 4.170 0.000 0.000 0.296 40 I C 0.415 176.546 176.117 0.023 0.000 1.028 40 I CA -0.892 60.416 61.300 0.014 0.000 1.082 40 I CB 2.305 40.297 38.000 -0.014 0.000 1.264 40 I HN 0.680 nan 8.210 nan 0.000 0.429 41 E N 2.704 122.926 120.200 0.037 0.000 2.110 41 E HA -0.016 4.334 4.350 0.000 0.000 0.193 41 E C 0.070 176.706 176.600 0.060 0.000 0.988 41 E CA 1.055 57.483 56.400 0.047 0.000 0.804 41 E CB 0.380 30.108 29.700 0.047 0.000 0.745 41 E HN 0.462 nan 8.360 nan 0.000 0.458 42 R N 0.113 120.638 120.500 0.041 0.000 2.744 42 R HA 0.367 4.707 4.340 0.000 0.000 0.279 42 R C -2.718 173.561 176.300 -0.034 0.000 0.977 42 R CA -2.384 53.729 56.100 0.021 0.000 0.906 42 R CB 1.215 31.539 30.300 0.039 0.000 1.197 42 R HN -0.103 nan 8.270 nan 0.000 0.463 43 P HA 0.129 nan 4.420 nan 0.000 0.271 43 P C 0.402 177.674 177.300 -0.046 0.000 1.216 43 P CA 0.066 63.083 63.100 -0.138 0.000 0.771 43 P CB 0.663 32.127 31.700 -0.394 0.000 0.864 44 T N 2.193 116.771 114.554 0.040 0.000 2.915 44 T HA -0.077 4.273 4.350 0.000 0.000 0.269 44 T C 0.700 175.395 174.700 -0.009 0.000 1.071 44 T CA 1.256 63.410 62.100 0.090 0.000 1.132 44 T CB -0.191 68.796 68.868 0.198 0.000 0.878 44 T HN 0.362 nan 8.240 nan 0.000 0.479 45 R N 1.106 121.485 120.500 -0.201 0.000 2.587 45 R HA 0.384 4.724 4.340 0.000 0.000 0.283 45 R C 0.912 176.968 176.300 -0.407 0.000 1.472 45 R CA -0.226 55.612 56.100 -0.436 0.000 1.578 45 R CB 0.247 29.999 30.300 -0.914 0.000 1.130 45 R HN 0.192 nan 8.270 nan 0.000 0.602 46 L N 1.831 122.934 121.223 -0.200 0.000 2.051 46 L HA -0.316 4.024 4.340 0.000 0.000 0.214 46 L C 1.968 178.717 176.870 -0.201 0.000 1.076 46 L CA 2.181 56.915 54.840 -0.177 0.000 0.758 46 L CB -0.138 41.941 42.059 0.033 0.000 0.890 46 L HN 0.649 nan 8.230 nan 0.000 0.433 47 D N -0.383 119.943 120.400 -0.124 0.000 2.097 47 D HA -0.302 4.338 4.640 0.000 0.000 0.195 47 D C 1.985 178.135 176.300 -0.250 0.000 0.989 47 D CA 1.413 55.319 54.000 -0.156 0.000 0.827 47 D CB -0.270 40.528 40.800 -0.003 0.000 0.966 47 D HN 0.136 nan 8.370 nan 0.000 0.456 48 K N 1.330 121.512 120.400 -0.364 0.000 2.057 48 K HA -0.026 4.294 4.320 0.000 0.000 0.207 48 K C 2.203 178.553 176.600 -0.417 0.000 1.049 48 K CA 1.840 57.850 56.287 -0.460 0.000 0.931 48 K CB -0.766 31.248 32.500 -0.810 0.000 0.714 48 K HN 0.175 nan 8.250 nan 0.000 0.440 49 A N 0.854 123.384 122.820 -0.482 0.000 1.858 49 A HA -0.169 4.151 4.320 0.000 0.000 0.216 49 A C 2.169 179.744 177.584 -0.015 0.000 1.190 49 A CA 1.819 53.734 52.037 -0.203 0.000 0.617 49 A CB -0.531 18.255 19.000 -0.357 0.000 0.827 49 A HN 0.364 nan 8.150 nan 0.000 0.443 50 R N -0.764 119.700 120.500 -0.061 0.000 2.096 50 R HA -0.087 4.253 4.340 0.000 0.000 0.235 50 R C 2.555 178.825 176.300 -0.050 0.000 1.127 50 R CA 1.327 57.424 56.100 -0.006 0.000 0.968 50 R CB -0.417 29.781 30.300 -0.170 0.000 0.861 50 R HN 0.528 nan 8.270 nan 0.000 0.440 51 S N 0.718 116.358 115.700 -0.101 0.000 2.399 51 S HA -0.143 4.327 4.470 0.000 0.000 0.231 51 S C 1.622 176.209 174.600 -0.023 0.000 1.022 51 S CA 1.234 59.390 58.200 -0.073 0.000 0.983 51 S CB 0.089 63.233 63.200 -0.093 0.000 0.803 51 S HN 0.354 nan 8.310 nan 0.000 0.480 52 Q N -0.936 118.865 119.800 0.002 0.000 2.360 52 Q HA 0.281 4.621 4.340 0.000 0.000 0.202 52 Q C 1.281 177.333 176.000 0.086 0.000 0.915 52 Q CA 0.453 56.286 55.803 0.050 0.000 0.943 52 Q CB 0.679 29.467 28.738 0.083 0.000 1.064 52 Q HN 0.658 nan 8.270 nan 0.000 0.511 53 G N 0.342 109.193 108.800 0.085 0.000 2.367 53 G HA2 -0.270 3.690 3.960 0.000 0.000 0.181 53 G HA3 -0.270 3.690 3.960 0.000 0.000 0.181 53 G C -0.261 174.691 174.900 0.087 0.000 1.000 53 G CA -0.481 44.676 45.100 0.095 0.000 0.693 53 G HN 0.364 nan 8.290 nan 0.000 0.480 54 Y N 2.370 122.662 120.300 -0.014 0.000 2.702 54 Y HA 0.482 5.032 4.550 0.000 0.000 0.336 54 Y C 0.365 176.240 175.900 -0.041 0.000 1.235 54 Y CA 0.765 58.849 58.100 -0.027 0.000 1.492 54 Y CB 0.490 38.937 38.460 -0.022 0.000 1.308 54 Y HN 0.122 nan 8.280 nan 0.000 0.589 55 K N 4.384 124.269 120.400 -0.860 0.000 2.513 55 K HA 0.587 4.907 4.320 0.000 0.000 0.251 55 K C -1.324 174.743 176.600 -0.889 0.000 0.939 55 K CA -0.848 55.050 56.287 -0.648 0.000 0.793 55 K CB 1.808 34.119 32.500 -0.316 0.000 1.241 55 K HN 0.713 nan 8.250 nan 0.000 0.431 56 A N 3.877 126.377 122.820 -0.533 0.000 2.899 56 A HA 0.139 4.459 4.320 0.000 0.000 0.287 56 A C -0.208 177.248 177.584 -0.214 0.000 1.715 56 A CA 0.561 52.423 52.037 -0.291 0.000 1.393 56 A CB -0.425 18.548 19.000 -0.045 0.000 1.070 56 A HN 0.658 nan 8.150 nan 0.000 0.587 57 K N 1.248 121.493 120.400 -0.258 0.000 2.555 57 K HA 0.328 4.648 4.320 0.000 0.000 0.279 57 K C -0.791 175.676 176.600 -0.222 0.000 0.986 57 K CA -0.695 55.472 56.287 -0.201 0.000 0.880 57 K CB 1.190 33.570 32.500 -0.201 0.000 1.474 57 K HN 0.635 nan 8.250 nan 0.000 0.433 58 Q N 0.374 120.028 119.800 -0.243 0.000 2.337 58 Q HA 0.232 4.572 4.340 0.000 0.000 0.270 58 Q C 0.584 176.287 176.000 -0.494 0.000 1.002 58 Q CA 1.216 56.792 55.803 -0.378 0.000 0.888 58 Q CB 0.787 29.229 28.738 -0.495 0.000 1.222 58 Q HN 0.943 nan 8.270 nan 0.000 0.400 59 G N 1.225 109.776 108.800 -0.415 0.000 2.175 59 G HA2 -0.238 3.722 3.960 0.000 0.000 0.244 59 G HA3 -0.238 3.722 3.960 0.000 0.000 0.244 59 G C -0.019 174.756 174.900 -0.207 0.000 0.982 59 G CA -0.134 44.788 45.100 -0.297 0.000 0.641 59 G HN 0.476 nan 8.290 nan 0.000 0.527 60 V N 1.355 121.143 119.914 -0.211 0.000 2.394 60 V HA 0.746 4.866 4.120 0.000 0.000 0.282 60 V C 0.121 176.137 176.094 -0.131 0.000 1.031 60 V CA -0.480 61.711 62.300 -0.183 0.000 0.881 60 V CB 1.450 33.117 31.823 -0.261 0.000 0.982 60 V HN 0.276 nan 8.190 nan 0.000 0.451 61 I N 4.904 125.396 120.570 -0.131 0.000 2.689 61 I HA 0.622 4.792 4.170 0.000 0.000 0.299 61 I C -0.391 175.650 176.117 -0.126 0.000 1.059 61 I CA -0.418 60.786 61.300 -0.160 0.000 1.055 61 I CB 2.338 40.135 38.000 -0.339 0.000 1.243 61 I HN 0.288 nan 8.210 nan 0.000 0.425 62 V N 3.733 123.590 119.914 -0.096 0.000 2.735 62 V HA 0.956 5.076 4.120 0.000 0.000 0.310 62 V C -0.564 175.464 176.094 -0.110 0.000 1.061 62 V CA -0.678 61.573 62.300 -0.082 0.000 0.913 62 V CB 1.695 33.506 31.823 -0.021 0.000 1.005 62 V HN 0.869 nan 8.190 nan 0.000 0.428 63 A N 3.919 126.671 122.820 -0.113 0.000 2.488 63 A HA 0.807 5.127 4.320 0.000 0.000 0.298 63 A C -0.818 176.714 177.584 -0.087 0.000 1.044 63 A CA -0.753 51.258 52.037 -0.042 0.000 0.693 63 A CB 1.699 20.754 19.000 0.092 0.000 1.272 63 A HN 0.801 nan 8.150 nan 0.000 0.402 64 R N 2.017 122.453 120.500 -0.107 0.000 2.265 64 R HA 0.640 4.980 4.340 0.000 0.000 0.319 64 R C -1.518 174.746 176.300 -0.059 0.000 1.006 64 R CA -0.200 55.797 56.100 -0.171 0.000 0.880 64 R CB 1.022 31.097 30.300 -0.374 0.000 1.077 64 R HN 0.496 nan 8.270 nan 0.000 0.454 65 V N 3.563 123.474 119.914 -0.006 0.000 2.555 65 V HA 0.342 4.462 4.120 0.000 0.000 0.302 65 V C -0.237 175.894 176.094 0.063 0.000 1.038 65 V CA -0.748 61.574 62.300 0.036 0.000 0.887 65 V CB 1.835 33.668 31.823 0.017 0.000 0.991 65 V HN 0.950 nan 8.190 nan 0.000 0.434 66 S N 3.842 119.550 115.700 0.014 0.000 2.509 66 S HA 0.886 5.356 4.470 0.000 0.000 0.297 66 S C -0.921 173.583 174.600 -0.159 0.000 1.118 66 S CA -0.578 57.504 58.200 -0.196 0.000 1.074 66 S CB 1.813 64.862 63.200 -0.253 0.000 1.038 66 S HN 0.510 nan 8.310 nan 0.000 0.498 67 V N 3.439 123.229 119.914 -0.206 0.000 2.841 67 V HA 0.568 4.688 4.120 0.000 0.000 0.310 67 V C -0.082 175.919 176.094 -0.155 0.000 1.090 67 V CA -1.133 61.092 62.300 -0.126 0.000 0.930 67 V CB 2.043 33.826 31.823 -0.066 0.000 1.014 67 V HN 1.116 nan 8.190 nan 0.000 0.425 68 R N 3.098 123.532 120.500 -0.111 0.000 2.679 68 R HA 0.246 4.586 4.340 0.000 0.000 0.268 68 R C -0.483 175.772 176.300 -0.074 0.000 1.044 68 R CA -0.001 56.040 56.100 -0.099 0.000 1.105 68 R CB 0.134 30.397 30.300 -0.063 0.000 0.989 68 R HN 0.695 nan 8.270 nan 0.000 0.447 69 K N 0.872 121.231 120.400 -0.069 0.000 2.090 69 K HA 0.535 4.855 4.320 0.000 0.000 0.250 69 K C 0.153 176.741 176.600 -0.021 0.000 1.004 69 K CA 0.314 56.579 56.287 -0.037 0.000 0.919 69 K CB 0.788 33.269 32.500 -0.032 0.000 1.045 69 K HN 0.944 nan 8.250 nan 0.000 0.471 70 G N 0.142 108.938 108.800 -0.007 0.000 2.566 70 G HA2 -0.193 3.767 3.960 0.000 0.000 0.599 70 G HA3 -0.193 3.767 3.960 0.000 0.000 0.599 70 G C -0.281 174.618 174.900 -0.002 0.000 1.292 70 G CA -0.391 44.707 45.100 -0.003 0.000 0.922 70 G HN 0.705 nan 8.290 nan 0.000 0.514 71 S N -0.143 115.557 115.700 0.001 0.000 2.640 71 S HA 0.746 5.216 4.470 0.000 0.000 0.262 71 S C 1.095 175.695 174.600 -0.000 0.000 1.232 71 S CA 0.745 58.946 58.200 0.002 0.000 0.988 71 S CB 0.796 63.999 63.200 0.005 0.000 1.034 71 S HN 2.459 nan 8.310 nan 0.000 0.569 72 A N 0.379 123.200 122.820 0.002 0.000 2.511 72 A HA 0.384 4.704 4.320 0.000 0.000 0.242 72 A C 0.231 177.816 177.584 0.001 0.000 1.069 72 A CA -0.284 51.754 52.037 0.002 0.000 0.763 72 A CB -0.416 18.587 19.000 0.005 0.000 1.001 72 A HN 0.644 nan 8.150 nan 0.000 0.498 73 R N 1.634 122.133 120.500 -0.001 0.000 2.608 73 R HA 0.236 4.576 4.340 0.000 0.000 0.277 73 R C -0.048 176.252 176.300 0.001 0.000 1.341 73 R CA 0.403 56.502 56.100 -0.002 0.000 1.199 73 R CB -0.051 30.246 30.300 -0.005 0.000 1.156 73 R HN 0.678 nan 8.270 nan 0.000 0.558 74 K N 1.846 122.249 120.400 0.004 0.000 2.207 74 K HA 0.397 4.717 4.320 0.000 0.000 0.255 74 K C -0.420 176.184 176.600 0.007 0.000 0.941 74 K CA -0.795 55.497 56.287 0.008 0.000 0.825 74 K CB 1.174 33.682 32.500 0.014 0.000 1.119 74 K HN 0.354 nan 8.250 nan 0.000 0.430 75 R N 2.686 123.190 120.500 0.006 0.000 2.410 75 R HA 0.212 4.552 4.340 0.000 0.000 0.288 75 R C 0.132 176.436 176.300 0.006 0.000 1.051 75 R CA -0.660 55.440 56.100 -0.001 0.000 1.021 75 R CB 1.067 31.365 30.300 -0.003 0.000 1.032 75 R HN 0.505 nan 8.270 nan 0.000 0.481 76 R N 2.869 123.358 120.500 -0.019 0.000 2.594 76 R HA -0.004 4.336 4.340 0.000 0.000 0.272 76 R C 0.335 176.593 176.300 -0.069 0.000 1.074 76 R CA -0.437 55.641 56.100 -0.037 0.000 1.105 76 R CB 0.532 30.764 30.300 -0.113 0.000 1.008 76 R HN 0.708 nan 8.270 nan 0.000 0.472 77 H N 2.309 121.379 119.070 -0.001 0.000 3.038 77 H HA -0.021 4.535 4.556 0.000 0.000 0.338 77 H C -0.687 174.641 175.328 -0.001 0.000 1.041 77 H CA 0.443 56.490 56.048 -0.001 0.000 1.394 77 H CB 0.611 30.372 29.762 -0.000 0.000 1.357 77 H HN 0.592 nan 8.280 nan 0.000 0.600 78 K N 1.609 122.031 120.400 0.037 0.000 2.478 78 K HA 0.469 4.789 4.320 0.000 0.000 0.205 78 K C -0.299 176.329 176.600 0.048 0.000 1.033 78 K CA 0.099 56.382 56.287 -0.007 0.000 1.091 78 K CB 0.949 33.443 32.500 -0.010 0.000 0.844 78 K HN 0.728 nan 8.250 nan 0.000 0.507 79 A N -0.064 122.831 122.820 0.124 0.000 2.529 79 A HA 0.667 4.987 4.320 0.000 0.000 0.296 79 A C -0.575 177.092 177.584 0.138 0.000 1.205 79 A CA -0.586 51.511 52.037 0.100 0.000 0.671 79 A CB 0.278 19.313 19.000 0.058 0.000 1.301 79 A HN 0.138 nan 8.150 nan 0.000 0.450 80 G N -0.389 108.452 108.800 0.068 0.000 2.353 80 G HA2 0.475 4.435 3.960 0.000 0.000 0.239 80 G HA3 0.475 4.435 3.960 0.000 0.000 0.239 80 G C -0.283 174.600 174.900 -0.027 0.000 1.295 80 G CA 0.309 45.427 45.100 0.030 0.000 0.884 80 G HN 0.660 nan 8.290 nan 0.000 0.537 81 R N -0.241 120.193 120.500 -0.109 0.000 2.566 81 R HA 0.294 4.634 4.340 0.000 0.000 0.271 81 R C 0.165 176.368 176.300 -0.162 0.000 1.071 81 R CA -0.871 55.116 56.100 -0.188 0.000 0.915 81 R CB 1.295 31.337 30.300 -0.430 0.000 1.228 81 R HN 0.838 nan 8.270 nan 0.000 0.449 82 R N 1.181 121.615 120.500 -0.110 0.000 2.582 82 R HA 0.218 4.558 4.340 0.000 0.000 0.271 82 R C 0.683 176.925 176.300 -0.097 0.000 1.078 82 R CA 0.309 56.361 56.100 -0.080 0.000 1.127 82 R CB 0.743 31.012 30.300 -0.051 0.000 1.038 82 R HN 0.800 nan 8.270 nan 0.000 0.500 83 S N 1.262 116.921 115.700 -0.068 0.000 2.399 83 S HA -0.275 4.195 4.470 0.000 0.000 0.235 83 S C 1.694 176.262 174.600 -0.053 0.000 1.063 83 S CA 1.379 59.545 58.200 -0.056 0.000 1.070 83 S CB -0.328 62.855 63.200 -0.029 0.000 0.904 83 S HN 0.705 nan 8.310 nan 0.000 0.456 84 K N 1.097 121.471 120.400 -0.044 0.000 2.160 84 K HA -0.016 4.304 4.320 0.000 0.000 0.206 84 K C 1.476 178.052 176.600 -0.040 0.000 1.047 84 K CA 1.033 57.300 56.287 -0.033 0.000 0.930 84 K CB -0.225 32.259 32.500 -0.027 0.000 0.720 84 K HN 0.367 nan 8.250 nan 0.000 0.450 85 R N 0.243 120.703 120.500 -0.067 0.000 2.427 85 R HA 0.127 4.467 4.340 0.000 0.000 0.262 85 R C 1.223 177.457 176.300 -0.111 0.000 0.943 85 R CA 0.120 56.176 56.100 -0.072 0.000 1.081 85 R CB 0.241 30.496 30.300 -0.076 0.000 1.166 85 R HN 0.326 nan 8.270 nan 0.000 0.534 86 Q N -0.048 119.680 119.800 -0.121 0.000 2.360 86 Q HA 0.141 4.481 4.340 0.000 0.000 0.202 86 Q C 0.753 176.794 176.000 0.068 0.000 0.915 86 Q CA 0.082 55.813 55.803 -0.119 0.000 0.943 86 Q CB 0.700 29.360 28.738 -0.129 0.000 1.064 86 Q HN 0.223 nan 8.270 nan 0.000 0.511 87 G N -0.320 108.500 108.800 0.033 0.000 2.594 87 G HA2 0.247 4.207 3.960 0.000 0.000 0.243 87 G HA3 0.247 4.207 3.960 0.000 0.000 0.243 87 G C 0.422 175.356 174.900 0.058 0.000 1.229 87 G CA -0.313 44.814 45.100 0.044 0.000 0.843 87 G HN 0.078 nan 8.290 nan 0.000 0.578 88 V N -0.153 119.788 119.914 0.045 0.000 3.570 88 V HA -0.004 4.116 4.120 0.000 0.000 0.193 88 V C 2.684 178.791 176.094 0.022 0.000 1.386 88 V CA 1.292 63.614 62.300 0.036 0.000 1.285 88 V CB -0.331 31.513 31.823 0.034 0.000 1.237 88 V HN 0.699 nan 8.190 nan 0.000 0.553 89 T N 0.887 115.453 114.554 0.020 0.000 2.684 89 T HA -0.217 4.133 4.350 0.000 0.000 0.267 89 T C 1.774 176.482 174.700 0.012 0.000 1.036 89 T CA 2.011 64.120 62.100 0.014 0.000 1.148 89 T CB -0.201 68.675 68.868 0.013 0.000 0.863 89 T HN 0.303 nan 8.240 nan 0.000 0.436 90 R N -0.057 120.451 120.500 0.013 0.000 2.317 90 R HA 0.306 4.646 4.340 0.000 0.000 0.208 90 R C 0.259 176.565 176.300 0.010 0.000 0.914 90 R CA -0.089 56.018 56.100 0.011 0.000 1.060 90 R CB -0.034 30.273 30.300 0.011 0.000 1.015 90 R HN 0.384 nan 8.270 nan 0.000 0.498 91 I N 1.992 122.569 120.570 0.012 0.000 2.556 91 I HA -0.020 4.150 4.170 0.000 0.000 0.284 91 I C 0.567 176.689 176.117 0.008 0.000 1.114 91 I CA 0.466 61.772 61.300 0.010 0.000 1.418 91 I CB 0.948 38.956 38.000 0.013 0.000 1.394 91 I HN 0.095 nan 8.210 nan 0.000 0.552 92 T N 3.996 118.555 114.554 0.007 0.000 2.893 92 T HA 0.525 4.875 4.350 0.000 0.000 0.291 92 T C -0.140 174.563 174.700 0.004 0.000 1.028 92 T CA -1.250 60.853 62.100 0.005 0.000 0.995 92 T CB 1.589 70.460 68.868 0.006 0.000 1.051 92 T HN 0.387 nan 8.240 nan 0.000 0.470 93 R N 1.475 121.977 120.500 0.002 0.000 2.694 93 R HA 0.288 4.628 4.340 0.000 0.000 0.268 93 R C 0.993 177.294 176.300 0.001 0.000 1.061 93 R CA -0.470 55.631 56.100 0.001 0.000 1.133 93 R CB 0.701 31.000 30.300 -0.001 0.000 1.020 93 R HN 0.757 nan 8.270 nan 0.000 0.475 94 R N 0.643 121.144 120.500 0.001 0.000 2.297 94 R HA 0.043 4.383 4.340 0.000 0.000 0.197 94 R C 0.504 176.802 176.300 -0.003 0.000 0.943 94 R CA 0.400 56.501 56.100 0.001 0.000 1.038 94 R CB 0.234 30.535 30.300 0.002 0.000 0.957 94 R HN 0.354 nan 8.270 nan 0.000 0.484 95 K N 2.568 122.965 120.400 -0.006 0.000 2.213 95 K HA 0.034 4.354 4.320 0.000 0.000 0.270 95 K C -0.723 175.864 176.600 -0.021 0.000 1.002 95 K CA -0.663 55.616 56.287 -0.014 0.000 0.868 95 K CB 0.933 33.426 32.500 -0.011 0.000 1.093 95 K HN -0.037 nan 8.250 nan 0.000 0.454 96 D N 3.908 124.291 120.400 -0.029 0.000 2.357 96 D HA -0.040 4.600 4.640 0.000 0.000 0.242 96 D C 1.401 177.662 176.300 -0.065 0.000 1.153 96 D CA -0.185 53.794 54.000 -0.033 0.000 0.918 96 D CB 0.769 41.554 40.800 -0.025 0.000 1.181 96 D HN 0.502 nan 8.370 nan 0.000 0.435 97 I N -0.007 120.529 120.570 -0.057 0.000 2.248 97 I HA -0.347 3.823 4.170 0.000 0.000 0.248 97 I C 2.658 178.628 176.117 -0.245 0.000 1.107 97 I CA 1.556 62.804 61.300 -0.087 0.000 1.373 97 I CB -0.360 37.635 38.000 -0.008 0.000 1.055 97 I HN 0.550 nan 8.210 nan 0.000 0.418 98 Q N 1.090 120.664 119.800 -0.376 0.000 2.135 98 Q HA -0.273 4.067 4.340 0.000 0.000 0.204 98 Q C 2.307 178.079 176.000 -0.380 0.000 0.981 98 Q CA 1.716 57.083 55.803 -0.727 0.000 0.856 98 Q CB -0.044 28.410 28.738 -0.473 0.000 0.902 98 Q HN 0.318 nan 8.270 nan 0.000 0.425 99 R N -0.735 119.637 120.500 -0.214 0.000 2.092 99 R HA -0.062 4.278 4.340 0.000 0.000 0.231 99 R C 2.142 178.362 176.300 -0.133 0.000 1.119 99 R CA 1.155 57.165 56.100 -0.149 0.000 0.970 99 R CB -0.054 30.189 30.300 -0.095 0.000 0.864 99 R HN 0.170 nan 8.270 nan 0.000 0.440 100 V N 0.591 120.434 119.914 -0.118 0.000 2.343 100 V HA -0.242 3.878 4.120 0.000 0.000 0.247 100 V C 2.314 178.356 176.094 -0.088 0.000 1.051 100 V CA 1.939 64.192 62.300 -0.078 0.000 1.036 100 V CB -0.709 31.077 31.823 -0.062 0.000 0.654 100 V HN 0.507 nan 8.190 nan 0.000 0.451 101 A N -0.266 122.469 122.820 -0.141 0.000 1.902 101 A HA -0.253 4.067 4.320 0.000 0.000 0.217 101 A C 2.176 179.698 177.584 -0.104 0.000 1.181 101 A CA 1.935 53.900 52.037 -0.120 0.000 0.623 101 A CB -0.477 18.413 19.000 -0.185 0.000 0.818 101 A HN 0.634 nan 8.150 nan 0.000 0.443 102 E N -0.380 119.733 120.200 -0.145 0.000 2.110 102 E HA -0.207 4.143 4.350 0.000 0.000 0.193 102 E C 2.015 178.525 176.600 -0.149 0.000 0.988 102 E CA 1.320 57.636 56.400 -0.140 0.000 0.804 102 E CB -0.192 29.410 29.700 -0.163 0.000 0.745 102 E HN 0.738 nan 8.360 nan 0.000 0.458 103 E N 0.651 120.761 120.200 -0.151 0.000 2.047 103 E HA -0.135 4.215 4.350 0.000 0.000 0.191 103 E C 2.173 178.793 176.600 0.034 0.000 0.987 103 E CA 0.602 56.920 56.400 -0.136 0.000 0.799 103 E CB -0.005 29.687 29.700 -0.014 0.000 0.752 103 E HN 0.132 nan 8.360 nan 0.000 0.449 104 R N 0.345 120.861 120.500 0.027 0.000 2.120 104 R HA -0.118 4.222 4.340 0.000 0.000 0.234 104 R C 2.278 178.615 176.300 0.062 0.000 1.123 104 R CA 1.070 57.198 56.100 0.047 0.000 0.975 104 R CB -0.209 30.100 30.300 0.015 0.000 0.866 104 R HN 0.101 nan 8.270 nan 0.000 0.446 105 A N 0.089 122.947 122.820 0.064 0.000 1.854 105 A HA -0.148 4.172 4.320 0.000 0.000 0.214 105 A C 2.164 179.898 177.584 0.250 0.000 1.192 105 A CA 1.622 53.754 52.037 0.160 0.000 0.611 105 A CB -0.685 18.383 19.000 0.112 0.000 0.832 105 A HN 0.278 nan 8.150 nan 0.000 0.442 106 S N -0.645 115.136 115.700 0.135 0.000 2.383 106 S HA -0.198 4.272 4.470 0.000 0.000 0.229 106 S C 2.182 176.944 174.600 0.270 0.000 1.030 106 S CA 1.564 59.865 58.200 0.168 0.000 1.002 106 S CB -0.364 62.808 63.200 -0.047 0.000 0.829 106 S HN 0.582 nan 8.310 nan 0.000 0.467 107 R N -0.184 120.479 120.500 0.271 0.000 2.092 107 R HA -0.034 4.306 4.340 0.000 0.000 0.231 107 R C 2.371 178.704 176.300 0.055 0.000 1.119 107 R CA 1.703 57.923 56.100 0.200 0.000 0.970 107 R CB -0.788 29.610 30.300 0.162 0.000 0.864 107 R HN 0.386 nan 8.270 nan 0.000 0.440 108 T N 0.289 114.832 114.554 -0.017 0.000 2.833 108 T HA -0.094 4.256 4.350 0.000 0.000 0.269 108 T C 0.310 174.738 174.700 -0.454 0.000 1.054 108 T CA 1.131 63.059 62.100 -0.287 0.000 1.135 108 T CB -0.046 68.551 68.868 -0.451 0.000 0.869 108 T HN 0.057 nan 8.240 nan 0.000 0.466 109 F N 1.542 121.512 119.950 0.032 0.000 2.389 109 F HA 0.324 4.851 4.527 0.000 0.000 0.327 109 F C -1.578 174.246 175.800 0.041 0.000 1.204 109 F CA -2.691 55.324 58.000 0.026 0.000 1.209 109 F CB 1.036 40.043 39.000 0.012 0.000 1.460 109 F HN -0.048 nan 8.300 nan 0.000 0.537 110 P HA -0.267 nan 4.420 nan 0.000 0.218 110 P C 0.979 178.349 177.300 0.116 0.000 1.150 110 P CA 1.714 64.885 63.100 0.118 0.000 0.841 110 P CB 0.204 31.938 31.700 0.056 0.000 0.784 111 N N -0.515 118.255 118.700 0.116 0.000 2.424 111 N HA -0.006 4.734 4.740 0.000 0.000 0.178 111 N C 0.812 176.367 175.510 0.074 0.000 1.060 111 N CA 0.228 53.328 53.050 0.084 0.000 0.901 111 N CB -0.569 37.962 38.487 0.072 0.000 0.979 111 N HN 0.217 nan 8.380 nan 0.000 0.451 112 L N 0.581 121.864 121.223 0.099 0.000 2.416 112 L HA 0.455 4.795 4.340 0.000 0.000 0.262 112 L C 0.402 177.289 176.870 0.028 0.000 1.093 112 L CA -0.834 54.026 54.840 0.033 0.000 0.801 112 L CB 0.864 42.912 42.059 -0.019 0.000 1.191 112 L HN -0.115 nan 8.230 nan 0.000 0.459 113 R N 0.073 120.554 120.500 -0.030 0.000 2.670 113 R HA 0.514 4.854 4.340 0.000 0.000 0.289 113 R C -1.226 175.035 176.300 -0.066 0.000 0.965 113 R CA -0.912 55.167 56.100 -0.034 0.000 0.899 113 R CB 2.333 32.603 30.300 -0.050 0.000 1.173 113 R HN 0.268 nan 8.270 nan 0.000 0.456 114 V N 4.325 124.201 119.914 -0.064 0.000 2.572 114 V HA -0.030 4.090 4.120 0.000 0.000 0.291 114 V C 1.118 177.198 176.094 -0.023 0.000 1.039 114 V CA 0.093 62.352 62.300 -0.067 0.000 1.055 114 V CB 1.089 32.852 31.823 -0.100 0.000 0.969 114 V HN 0.669 nan 8.190 nan 0.000 0.482 115 L N 3.702 124.920 121.223 -0.010 0.000 2.286 115 L HA 0.393 4.733 4.340 0.000 0.000 0.203 115 L C 0.601 177.523 176.870 0.087 0.000 1.068 115 L CA 1.465 56.343 54.840 0.062 0.000 0.811 115 L CB 0.330 42.411 42.059 0.037 0.000 0.989 115 L HN 0.856 nan 8.230 nan 0.000 0.467 116 N N -1.161 117.565 118.700 0.043 0.000 3.465 116 N HA 0.186 4.926 4.740 0.000 0.000 0.244 116 N C -1.532 173.987 175.510 0.015 0.000 1.454 116 N CA 0.489 53.566 53.050 0.046 0.000 0.865 116 N CB 1.328 39.868 38.487 0.088 0.000 1.439 116 N HN 0.163 nan 8.380 nan 0.000 0.480 117 S N -0.524 115.191 115.700 0.025 0.000 2.611 117 S HA 0.810 5.280 4.470 0.000 0.000 0.268 117 S C -1.861 172.770 174.600 0.051 0.000 1.156 117 S CA -0.697 57.469 58.200 -0.056 0.000 0.817 117 S CB 1.776 64.909 63.200 -0.111 0.000 1.122 117 S HN 0.708 nan 8.310 nan 0.000 0.466 118 Y N -1.401 118.916 120.300 0.029 0.000 2.638 118 Y HA 0.824 5.374 4.550 0.000 0.000 0.335 118 Y C -0.352 175.572 175.900 0.040 0.000 1.155 118 Y CA -0.873 57.243 58.100 0.028 0.000 1.046 118 Y CB 0.904 39.320 38.460 -0.074 0.000 1.303 118 Y HN 0.880 nan 8.280 nan 0.000 0.460 119 S N 0.491 116.299 115.700 0.180 0.000 2.584 119 S HA 0.498 4.968 4.470 0.000 0.000 0.273 119 S C 0.021 174.612 174.600 -0.016 0.000 1.311 119 S CA 0.071 58.218 58.200 -0.089 0.000 1.034 119 S CB 0.665 63.838 63.200 -0.045 0.000 0.939 119 S HN 1.447 nan 8.310 nan 0.000 0.513 120 V N 1.311 121.215 119.914 -0.016 0.000 2.909 120 V HA 0.727 4.847 4.120 0.000 0.000 0.362 120 V C 0.722 177.164 176.094 0.579 0.000 1.356 120 V CA 0.143 62.546 62.300 0.171 0.000 1.195 120 V CB -0.869 31.031 31.823 0.128 0.000 1.256 120 V HN 1.457 nan 8.190 nan 0.000 0.567 121 G N 0.849 109.931 108.800 0.469 0.000 2.610 121 G HA2 0.149 4.109 3.960 0.000 0.000 0.304 121 G HA3 0.149 4.109 3.960 0.000 0.000 0.304 121 G C -0.809 174.399 174.900 0.514 0.000 1.309 121 G CA 0.024 45.420 45.100 0.495 0.000 0.906 121 G HN 1.570 nan 8.290 nan 0.000 0.521 122 Q N -1.007 119.093 119.800 0.500 0.000 2.633 122 Q HA 0.641 4.981 4.340 0.000 0.000 0.289 122 Q C -0.923 175.320 176.000 0.404 0.000 0.940 122 Q CA -0.266 55.788 55.803 0.418 0.000 0.785 122 Q CB 1.730 30.562 28.738 0.157 0.000 1.467 122 Q HN 0.840 nan 8.270 nan 0.000 0.401 123 D N 0.259 120.838 120.400 0.298 0.000 2.577 123 D HA 0.375 5.015 4.640 0.000 0.000 0.248 123 D C 1.023 177.386 176.300 0.106 0.000 1.181 123 D CA 0.047 54.190 54.000 0.240 0.000 1.083 123 D CB -0.350 40.629 40.800 0.299 0.000 1.198 123 D HN 0.644 nan 8.370 nan 0.000 0.626 124 G N -1.317 107.532 108.800 0.082 0.000 2.448 124 G HA2 -0.160 3.800 3.960 0.000 0.000 0.218 124 G HA3 -0.160 3.800 3.960 0.000 0.000 0.218 124 G C 1.184 176.091 174.900 0.012 0.000 1.135 124 G CA 0.755 45.883 45.100 0.047 0.000 0.784 124 G HN 0.582 nan 8.290 nan 0.000 0.543 125 R N -0.473 120.019 120.500 -0.015 0.000 2.535 125 R HA 0.312 4.652 4.340 0.000 0.000 0.323 125 R C 0.282 176.513 176.300 -0.115 0.000 0.979 125 R CA -0.258 55.814 56.100 -0.047 0.000 1.120 125 R CB 0.029 30.311 30.300 -0.029 0.000 1.306 125 R HN 0.469 nan 8.270 nan 0.000 0.540 126 Q N 0.521 120.198 119.800 -0.205 0.000 2.575 126 Q HA 0.461 4.801 4.340 0.000 0.000 0.290 126 Q C -1.745 173.971 176.000 -0.473 0.000 0.963 126 Q CA -1.204 54.384 55.803 -0.358 0.000 0.783 126 Q CB 1.783 30.214 28.738 -0.512 0.000 1.467 126 Q HN -0.014 nan 8.270 nan 0.000 0.402 127 K N 0.530 120.674 120.400 -0.428 0.000 2.328 127 K HA 0.576 4.896 4.320 0.000 0.000 0.246 127 K C -1.280 175.102 176.600 -0.363 0.000 0.955 127 K CA -0.689 55.436 56.287 -0.271 0.000 0.817 127 K CB 1.967 34.460 32.500 -0.012 0.000 1.208 127 K HN 0.451 nan 8.250 nan 0.000 0.432 128 W N 1.276 122.551 121.300 -0.042 0.000 2.702 128 W HA 0.311 4.971 4.660 0.000 0.000 0.331 128 W C -0.330 175.982 176.519 -0.345 0.000 1.049 128 W CA -0.441 56.830 57.345 -0.123 0.000 1.230 128 W CB 1.744 31.110 29.460 -0.157 0.000 1.408 128 W HN 0.644 nan 8.180 nan 0.000 0.492 129 H N 0.303 119.384 119.070 0.018 0.000 2.851 129 H HA 0.281 4.837 4.556 0.000 0.000 0.372 129 H C -0.970 174.189 175.328 -0.280 0.000 1.158 129 H CA -0.668 55.300 56.048 -0.134 0.000 1.159 129 H CB 2.425 32.112 29.762 -0.124 0.000 1.757 129 H HN 0.216 nan 8.280 nan 0.000 0.546 130 E N 1.554 121.479 120.200 -0.459 0.000 2.151 130 E HA 0.443 4.793 4.350 0.000 0.000 0.275 130 E C -0.912 175.362 176.600 -0.544 0.000 0.936 130 E CA -0.749 55.323 56.400 -0.546 0.000 0.777 130 E CB 1.808 31.085 29.700 -0.705 0.000 1.108 130 E HN 0.199 nan 8.360 nan 0.000 0.401 131 V N 4.864 124.610 119.914 -0.281 0.000 2.483 131 V HA 0.381 4.501 4.120 0.000 0.000 0.295 131 V C 0.015 176.022 176.094 -0.146 0.000 1.035 131 V CA -0.700 61.485 62.300 -0.190 0.000 0.896 131 V CB 1.369 33.121 31.823 -0.118 0.000 0.986 131 V HN 0.601 nan 8.190 nan 0.000 0.447 132 I N 5.585 126.104 120.570 -0.085 0.000 2.312 132 I HA 0.420 4.590 4.170 0.000 0.000 0.290 132 I C -0.719 175.355 176.117 -0.071 0.000 1.008 132 I CA -0.205 61.077 61.300 -0.030 0.000 1.226 132 I CB 1.164 39.207 38.000 0.072 0.000 1.371 132 I HN 0.374 nan 8.210 nan 0.000 0.468 133 L N 7.210 128.352 121.223 -0.134 0.000 2.322 133 L HA 0.609 4.949 4.340 0.000 0.000 0.269 133 L C -0.439 176.335 176.870 -0.159 0.000 1.012 133 L CA -0.597 54.144 54.840 -0.165 0.000 0.815 133 L CB 1.665 43.563 42.059 -0.269 0.000 1.295 133 L HN 0.326 nan 8.230 nan 0.000 0.438 134 I N 0.545 121.025 120.570 -0.149 0.000 2.647 134 I HA 0.248 4.418 4.170 0.000 0.000 0.295 134 I C -0.848 175.193 176.117 -0.127 0.000 1.078 134 I CA -0.516 60.691 61.300 -0.155 0.000 1.048 134 I CB 1.885 39.768 38.000 -0.195 0.000 1.239 134 I HN 0.542 nan 8.210 nan 0.000 0.421 135 D N 8.194 128.530 120.400 -0.106 0.000 2.393 135 D HA 0.238 4.878 4.640 0.000 0.000 0.232 135 D C -1.581 174.693 176.300 -0.044 0.000 1.192 135 D CA -1.926 52.046 54.000 -0.047 0.000 0.882 135 D CB 1.438 42.237 40.800 -0.002 0.000 1.038 135 D HN 0.225 nan 8.370 nan 0.000 0.499 136 P HA -0.029 nan 4.420 nan 0.000 0.239 136 P C 0.290 177.570 177.300 -0.034 0.000 1.184 136 P CA 0.385 63.441 63.100 -0.072 0.000 0.760 136 P CB 0.561 32.214 31.700 -0.078 0.000 0.884 137 N N -1.618 117.079 118.700 -0.004 0.000 2.250 137 N HA -0.016 4.724 4.740 0.000 0.000 0.190 137 N C 0.551 176.060 175.510 -0.003 0.000 1.116 137 N CA 0.021 53.067 53.050 -0.006 0.000 0.881 137 N CB -0.184 38.300 38.487 -0.005 0.000 1.006 137 N HN 0.290 nan 8.380 nan 0.000 0.491 138 H N 3.770 122.810 119.070 -0.049 0.000 2.767 138 H HA 0.103 4.659 4.556 0.000 0.000 0.316 138 H C -1.432 173.867 175.328 -0.049 0.000 1.059 138 H CA -1.199 54.822 56.048 -0.046 0.000 1.461 138 H CB 1.703 31.434 29.762 -0.052 0.000 1.475 138 H HN -0.018 nan 8.280 nan 0.000 0.531 139 P HA -0.125 nan 4.420 nan 0.000 0.221 139 P C 0.956 178.324 177.300 0.113 0.000 1.145 139 P CA 1.181 64.282 63.100 0.002 0.000 0.795 139 P CB 0.129 31.781 31.700 -0.080 0.000 0.775 140 A N -0.785 122.242 122.820 0.346 0.000 2.119 140 A HA -0.030 4.290 4.320 0.000 0.000 0.217 140 A C 2.193 179.797 177.584 0.033 0.000 1.153 140 A CA 0.854 52.984 52.037 0.155 0.000 0.692 140 A CB -1.126 17.921 19.000 0.079 0.000 0.799 140 A HN 0.179 nan 8.150 nan 0.000 0.458 141 I N -1.508 119.085 120.570 0.040 0.000 3.172 141 I HA -0.111 4.059 4.170 0.000 0.000 0.278 141 I C 2.271 178.358 176.117 -0.049 0.000 1.174 141 I CA 0.387 61.660 61.300 -0.046 0.000 1.445 141 I CB -0.091 37.861 38.000 -0.079 0.000 1.175 141 I HN 0.302 nan 8.210 nan 0.000 0.447 142 Q N 0.786 120.574 119.800 -0.019 0.000 2.364 142 Q HA -0.087 4.253 4.340 0.000 0.000 0.207 142 Q C 0.940 176.929 176.000 -0.018 0.000 0.970 142 Q CA 0.855 56.641 55.803 -0.029 0.000 0.888 142 Q CB -0.041 28.685 28.738 -0.020 0.000 0.951 142 Q HN 0.474 nan 8.270 nan 0.000 0.469 143 N N 0.453 119.147 118.700 -0.010 0.000 2.205 143 N HA -0.009 4.731 4.740 0.000 0.000 0.201 143 N C -0.558 174.948 175.510 -0.007 0.000 1.128 143 N CA 0.199 53.246 53.050 -0.004 0.000 0.867 143 N CB 0.589 39.077 38.487 0.002 0.000 0.996 143 N HN 0.158 nan 8.380 nan 0.000 0.503 144 D N 1.359 121.748 120.400 -0.019 0.000 2.313 144 D HA 0.056 4.696 4.640 0.000 0.000 0.239 144 D C 0.248 176.549 176.300 0.001 0.000 1.142 144 D CA -0.172 53.817 54.000 -0.019 0.000 0.847 144 D CB 1.109 41.882 40.800 -0.045 0.000 1.082 144 D HN -0.040 nan 8.370 nan 0.000 0.480 145 D N 2.566 122.978 120.400 0.020 0.000 2.309 145 D HA -0.120 4.520 4.640 0.000 0.000 0.212 145 D C 0.557 176.910 176.300 0.088 0.000 0.968 145 D CA 0.768 54.797 54.000 0.048 0.000 0.882 145 D CB 0.517 41.340 40.800 0.038 0.000 0.918 145 D HN 0.522 nan 8.370 nan 0.000 0.503 146 D N -0.427 120.020 120.400 0.080 0.000 2.327 146 D HA 0.075 4.715 4.640 0.000 0.000 0.205 146 D C 1.993 178.429 176.300 0.226 0.000 0.989 146 D CA 0.209 54.292 54.000 0.139 0.000 0.873 146 D CB 0.602 41.452 40.800 0.083 0.000 0.955 146 D HN 0.258 nan 8.370 nan 0.000 0.515 147 L N 0.369 121.618 121.223 0.045 0.000 2.717 147 L HA 0.040 4.380 4.340 0.000 0.000 0.239 147 L C 2.135 178.730 176.870 -0.459 0.000 1.086 147 L CA 0.161 54.871 54.840 -0.217 0.000 0.897 147 L CB 0.144 42.079 42.059 -0.206 0.000 1.214 147 L HN -0.112 nan 8.230 nan 0.000 0.508 148 S N 0.938 116.532 115.700 -0.177 0.000 2.423 148 S HA -0.234 4.236 4.470 0.000 0.000 0.238 148 S C 1.825 176.338 174.600 -0.146 0.000 1.028 148 S CA 1.276 59.389 58.200 -0.145 0.000 1.000 148 S CB -0.842 62.342 63.200 -0.027 0.000 0.797 148 S HN 0.670 nan 8.310 nan 0.000 0.487 149 W N 1.310 122.606 121.300 -0.006 0.000 2.325 149 W HA -0.035 4.625 4.660 0.000 0.000 0.299 149 W C 1.808 178.325 176.519 -0.003 0.000 1.215 149 W CA 0.479 57.821 57.345 -0.004 0.000 1.244 149 W CB -1.028 28.428 29.460 -0.006 0.000 1.140 149 W HN 0.353 nan 8.180 nan 0.000 0.523 150 I N 1.228 121.201 120.570 -0.994 0.000 3.083 150 I HA -0.191 3.979 4.170 0.000 0.000 0.273 150 I C 1.483 177.402 176.117 -0.331 0.000 1.297 150 I CA 0.790 61.559 61.300 -0.884 0.000 1.452 150 I CB -0.120 37.055 38.000 -1.375 0.000 1.078 150 I HN -0.036 nan 8.210 nan 0.000 0.484 151 C N 1.076 120.246 119.300 -0.218 0.000 2.563 151 C HA 0.314 4.774 4.460 0.000 0.000 0.268 151 C C 1.633 176.603 174.990 -0.033 0.000 1.365 151 C CA -0.207 58.746 59.018 -0.108 0.000 1.754 151 C CB -1.459 26.227 27.740 -0.089 0.000 1.932 151 C HN 0.541 nan 8.230 nan 0.000 0.536 152 A N 1.593 124.419 122.820 0.010 0.000 2.520 152 A HA 0.121 4.441 4.320 0.000 0.000 0.235 152 A C 1.055 178.661 177.584 0.038 0.000 1.065 152 A CA 0.270 52.332 52.037 0.041 0.000 0.764 152 A CB 0.234 19.283 19.000 0.081 0.000 1.002 152 A HN 0.472 nan 8.150 nan 0.000 0.502 153 D N 1.243 121.662 120.400 0.032 0.000 2.158 153 D HA -0.186 4.454 4.640 0.000 0.000 0.197 153 D C 1.211 177.537 176.300 0.044 0.000 0.995 153 D CA 1.982 56.001 54.000 0.031 0.000 0.846 153 D CB -0.308 40.508 40.800 0.025 0.000 0.941 153 D HN 0.828 nan 8.370 nan 0.000 0.456 154 D N 0.071 120.502 120.400 0.052 0.000 2.392 154 D HA -0.134 4.506 4.640 0.000 0.000 0.228 154 D C 1.294 177.640 176.300 0.077 0.000 1.003 154 D CA 0.545 54.581 54.000 0.059 0.000 0.917 154 D CB -0.274 40.560 40.800 0.056 0.000 0.890 154 D HN 0.098 nan 8.370 nan 0.000 0.532 155 Q N -0.126 119.725 119.800 0.085 0.000 2.282 155 Q HA 0.314 4.654 4.340 0.000 0.000 0.206 155 Q C 0.238 176.285 176.000 0.077 0.000 0.878 155 Q CA -0.019 55.847 55.803 0.105 0.000 0.944 155 Q CB 0.665 29.480 28.738 0.130 0.000 1.100 155 Q HN 0.411 nan 8.270 nan 0.000 0.509 156 A N 1.734 124.594 122.820 0.068 0.000 2.520 156 A HA 0.083 4.403 4.320 0.000 0.000 0.245 156 A C 0.249 177.900 177.584 0.112 0.000 1.072 156 A CA 0.062 52.143 52.037 0.073 0.000 0.761 156 A CB 0.099 19.135 19.000 0.060 0.000 1.004 156 A HN 0.412 nan 8.150 nan 0.000 0.499 157 D N 0.651 121.145 120.400 0.156 0.000 2.911 157 D HA -0.241 4.399 4.640 0.000 0.000 0.227 157 D C 1.328 177.742 176.300 0.191 0.000 1.164 157 D CA 1.348 55.523 54.000 0.292 0.000 0.782 157 D CB -0.904 40.104 40.800 0.348 0.000 1.094 157 D HN 0.935 nan 8.370 nan 0.000 0.425 158 R N -0.122 120.432 120.500 0.090 0.000 2.119 158 R HA -0.168 4.172 4.340 0.000 0.000 0.246 158 R C 2.148 178.437 176.300 -0.019 0.000 1.146 158 R CA 1.664 57.796 56.100 0.055 0.000 0.962 158 R CB -0.799 29.544 30.300 0.072 0.000 0.863 158 R HN 0.269 nan 8.270 nan 0.000 0.442 159 V N 1.122 120.943 119.914 -0.154 0.000 2.407 159 V HA -0.197 3.923 4.120 0.000 0.000 0.248 159 V C 1.732 177.632 176.094 -0.324 0.000 1.055 159 V CA 1.637 63.753 62.300 -0.306 0.000 1.049 159 V CB -0.420 31.092 31.823 -0.519 0.000 0.662 159 V HN 0.354 nan 8.190 nan 0.000 0.455 160 F N 0.066 120.024 119.950 0.013 0.000 2.604 160 F HA 0.098 4.625 4.527 0.000 0.000 0.298 160 F C 2.236 178.041 175.800 0.008 0.000 1.131 160 F CA 0.690 58.694 58.000 0.008 0.000 1.457 160 F CB -0.108 38.897 39.000 0.008 0.000 1.095 160 F HN 0.051 nan 8.300 nan 0.000 0.574 161 R N -0.117 120.459 120.500 0.128 0.000 2.468 161 R HA 0.262 4.602 4.340 0.000 0.000 0.280 161 R C 1.206 177.531 176.300 0.042 0.000 0.963 161 R CA 0.434 56.586 56.100 0.087 0.000 1.083 161 R CB 0.407 30.759 30.300 0.085 0.000 1.200 161 R HN 0.235 nan 8.270 nan 0.000 0.541 162 G N 1.505 110.315 108.800 0.016 0.000 2.160 162 G HA2 -0.263 3.697 3.960 0.000 0.000 0.251 162 G HA3 -0.263 3.697 3.960 0.000 0.000 0.251 162 G C 0.542 175.440 174.900 -0.003 0.000 1.008 162 G CA 0.043 45.141 45.100 -0.003 0.000 0.724 162 G HN 0.325 nan 8.290 nan 0.000 0.514 163 L N 0.145 121.370 121.223 0.004 0.000 2.591 163 L HA 0.171 4.511 4.340 0.000 0.000 0.228 163 L C 1.644 178.520 176.870 0.011 0.000 1.133 163 L CA 0.327 55.175 54.840 0.013 0.000 0.880 163 L CB -0.213 41.869 42.059 0.038 0.000 1.033 163 L HN 0.240 nan 8.230 nan 0.000 0.450 164 T N -0.270 114.280 114.554 -0.007 0.000 2.828 164 T HA 0.248 4.598 4.350 0.000 0.000 0.290 164 T C 1.393 176.088 174.700 -0.009 0.000 1.019 164 T CA 0.357 62.453 62.100 -0.007 0.000 1.031 164 T CB 1.829 70.673 68.868 -0.041 0.000 1.001 164 T HN 0.324 nan 8.240 nan 0.000 0.531 165 G N 0.789 109.589 108.800 -0.001 0.000 2.421 165 G HA2 -0.115 3.845 3.960 0.000 0.000 0.216 165 G HA3 -0.115 3.845 3.960 0.000 0.000 0.216 165 G C 1.726 176.621 174.900 -0.008 0.000 1.171 165 G CA 0.856 45.954 45.100 -0.003 0.000 0.775 165 G HN 0.789 nan 8.290 nan 0.000 0.543 166 A N 0.720 123.531 122.820 -0.014 0.000 1.969 166 A HA 0.209 4.529 4.320 0.000 0.000 0.218 166 A C 2.637 180.203 177.584 -0.029 0.000 1.169 166 A CA 1.946 53.970 52.037 -0.023 0.000 0.635 166 A CB -0.846 18.127 19.000 -0.045 0.000 0.810 166 A HN 0.498 nan 8.150 nan 0.000 0.445 167 G N -0.408 108.372 108.800 -0.032 0.000 2.404 167 G HA2 -0.207 3.753 3.960 0.000 0.000 0.215 167 G HA3 -0.207 3.753 3.960 0.000 0.000 0.215 167 G C 1.767 176.657 174.900 -0.017 0.000 1.174 167 G CA 0.866 45.949 45.100 -0.028 0.000 0.780 167 G HN 0.539 nan 8.290 nan 0.000 0.537 168 R N -0.019 120.472 120.500 -0.015 0.000 2.096 168 R HA 0.041 4.381 4.340 0.000 0.000 0.235 168 R C 2.857 179.151 176.300 -0.010 0.000 1.127 168 R CA 1.129 57.222 56.100 -0.013 0.000 0.968 168 R CB -0.191 30.099 30.300 -0.017 0.000 0.861 168 R HN 0.285 nan 8.270 nan 0.000 0.440 169 R N -0.050 120.445 120.500 -0.009 0.000 2.066 169 R HA -0.088 4.252 4.340 0.000 0.000 0.232 169 R C 1.996 178.293 176.300 -0.004 0.000 1.131 169 R CA 1.566 57.663 56.100 -0.005 0.000 0.955 169 R CB -0.471 29.829 30.300 -0.000 0.000 0.851 169 R HN 0.180 nan 8.270 nan 0.000 0.432 170 N N 1.095 119.791 118.700 -0.007 0.000 2.443 170 N HA -0.134 4.606 4.740 0.000 0.000 0.184 170 N C 1.182 176.689 175.510 -0.005 0.000 1.037 170 N CA 0.967 54.013 53.050 -0.007 0.000 0.896 170 N CB 0.145 38.623 38.487 -0.014 0.000 0.959 170 N HN 0.091 nan 8.380 nan 0.000 0.442 171 R N -1.023 119.474 120.500 -0.005 0.000 2.317 171 R HA 0.174 4.514 4.340 0.000 0.000 0.208 171 R C 0.684 176.982 176.300 -0.002 0.000 0.914 171 R CA 0.563 56.661 56.100 -0.003 0.000 1.060 171 R CB 0.147 30.445 30.300 -0.003 0.000 1.015 171 R HN 0.286 nan 8.270 nan 0.000 0.498 172 G N 1.243 110.042 108.800 -0.002 0.000 2.147 172 G HA2 -0.249 3.712 3.960 0.000 0.000 0.244 172 G HA3 -0.249 3.712 3.960 0.000 0.000 0.244 172 G C 0.455 175.353 174.900 -0.003 0.000 1.005 172 G CA -0.095 45.004 45.100 -0.002 0.000 0.713 172 G HN 0.305 nan 8.290 nan 0.000 0.515 173 L N 0.354 121.574 121.223 -0.005 0.000 2.592 173 L HA 0.152 4.492 4.340 0.000 0.000 0.227 173 L C 2.566 179.430 176.870 -0.009 0.000 1.127 173 L CA 0.674 55.510 54.840 -0.008 0.000 0.884 173 L CB 0.017 42.070 42.059 -0.010 0.000 1.065 173 L HN 0.258 nan 8.230 nan 0.000 0.457 174 S N 0.303 115.999 115.700 -0.007 0.000 2.353 174 S HA -0.082 4.388 4.470 0.000 0.000 0.222 174 S C 1.293 175.889 174.600 -0.007 0.000 1.035 174 S CA 1.140 59.336 58.200 -0.006 0.000 1.025 174 S CB -0.363 62.835 63.200 -0.002 0.000 0.902 174 S HN 0.538 nan 8.310 nan 0.000 0.440 175 G N 0.339 109.136 108.800 -0.005 0.000 2.432 175 G HA2 0.329 4.289 3.960 0.000 0.000 0.257 175 G HA3 0.329 4.289 3.960 0.000 0.000 0.257 175 G C 0.222 175.118 174.900 -0.006 0.000 1.238 175 G CA -0.450 44.648 45.100 -0.005 0.000 0.838 175 G HN 0.286 nan 8.290 nan 0.000 0.547 176 K N 1.244 121.640 120.400 -0.007 0.000 2.354 176 K HA 0.155 4.475 4.320 0.000 0.000 0.194 176 K C 1.554 178.150 176.600 -0.006 0.000 1.038 176 K CA 0.420 56.702 56.287 -0.008 0.000 1.052 176 K CB 0.889 33.384 32.500 -0.009 0.000 0.861 176 K HN 0.547 nan 8.250 nan 0.000 0.535 177 G N 0.963 109.760 108.800 -0.005 0.000 3.414 177 G HA2 0.097 4.057 3.960 0.000 0.000 0.196 177 G HA3 0.097 4.057 3.960 0.000 0.000 0.196 177 G C -0.902 173.996 174.900 -0.003 0.000 1.486 177 G CA -0.423 44.674 45.100 -0.004 0.000 0.811 177 G HN -0.046 nan 8.290 nan 0.000 0.704 178 K N 0.663 121.062 120.400 -0.002 0.000 2.524 178 K HA 0.295 4.615 4.320 0.000 0.000 0.279 178 K C 1.137 177.737 176.600 -0.001 0.000 0.993 178 K CA 1.289 57.575 56.287 -0.001 0.000 1.030 178 K CB 0.042 32.542 32.500 -0.001 0.000 0.891 178 K HN 1.140 nan 8.250 nan 0.000 0.488 179 G N 1.769 110.568 108.800 -0.001 0.000 2.234 179 G HA2 -0.297 3.663 3.960 0.000 0.000 0.235 179 G HA3 -0.297 3.663 3.960 0.000 0.000 0.235 179 G C 0.389 175.288 174.900 -0.001 0.000 0.997 179 G CA 0.461 45.561 45.100 -0.000 0.000 0.623 179 G HN 0.763 nan 8.290 nan 0.000 0.514 180 S N 0.221 115.920 115.700 -0.002 0.000 2.583 180 S HA 0.452 4.922 4.470 0.000 0.000 0.239 180 S C 1.227 175.826 174.600 -0.002 0.000 0.966 180 S CA 0.810 59.009 58.200 -0.002 0.000 0.973 180 S CB 0.675 63.873 63.200 -0.003 0.000 0.794 180 S HN 0.366 nan 8.310 nan 0.000 0.463 181 E N 2.513 122.712 120.200 -0.002 0.000 2.110 181 E HA -0.029 4.321 4.350 0.000 0.000 0.193 181 E C 1.582 178.181 176.600 -0.001 0.000 0.988 181 E CA 1.025 57.424 56.400 -0.001 0.000 0.804 181 E CB -0.026 29.673 29.700 -0.001 0.000 0.745 181 E HN 0.474 nan 8.360 nan 0.000 0.458 182 K N -0.041 120.358 120.400 -0.001 0.000 2.374 182 K HA 0.145 4.465 4.320 0.000 0.000 0.196 182 K C 1.460 178.060 176.600 -0.000 0.000 1.023 182 K CA 0.933 57.220 56.287 -0.000 0.000 1.103 182 K CB 0.810 33.310 32.500 0.000 0.000 0.848 182 K HN 0.285 nan 8.250 nan 0.000 0.528 183 T N -1.950 112.603 114.554 -0.001 0.000 3.045 183 T HA 0.083 4.433 4.350 0.000 0.000 0.239 183 T C 1.155 175.854 174.700 -0.002 0.000 1.008 183 T CA -0.207 61.892 62.100 -0.001 0.000 1.143 183 T CB 0.202 69.069 68.868 -0.002 0.000 0.894 183 T HN 0.003 nan 8.240 nan 0.000 0.451 184 R N 2.798 123.296 120.500 -0.003 0.000 2.410 184 R HA 0.322 4.662 4.340 0.000 0.000 0.288 184 R C -1.628 174.670 176.300 -0.003 0.000 1.051 184 R CA -1.742 54.356 56.100 -0.004 0.000 1.021 184 R CB 0.958 31.254 30.300 -0.006 0.000 1.032 184 R HN 0.139 nan 8.270 nan 0.000 0.481 185 P HA 0.004 nan 4.420 nan 0.000 0.231 185 P C -0.628 176.671 177.300 -0.001 0.000 1.168 185 P CA 0.544 63.642 63.100 -0.003 0.000 0.779 185 P CB 0.477 32.175 31.700 -0.003 0.000 0.844 186 S N -2.084 113.617 115.700 0.000 0.000 2.565 186 S HA 0.348 4.818 4.470 0.000 0.000 0.269 186 S C 0.556 175.158 174.600 0.003 0.000 1.153 186 S CA -0.828 57.374 58.200 0.002 0.000 0.835 186 S CB 0.710 63.913 63.200 0.005 0.000 1.122 186 S HN -0.143 nan 8.310 nan 0.000 0.462 187 L N 0.921 122.146 121.223 0.004 0.000 2.093 187 L HA 0.097 4.437 4.340 0.000 0.000 0.208 187 L C 2.949 179.822 176.870 0.004 0.000 1.085 187 L CA 1.248 56.090 54.840 0.004 0.000 0.755 187 L CB -0.389 41.673 42.059 0.004 0.000 0.904 187 L HN 0.830 nan 8.230 nan 0.000 0.435 188 R N 0.234 120.737 120.500 0.006 0.000 2.075 188 R HA -0.159 4.181 4.340 0.000 0.000 0.232 188 R C 2.557 178.860 176.300 0.004 0.000 1.126 188 R CA 1.687 57.791 56.100 0.006 0.000 0.963 188 R CB -0.129 30.176 30.300 0.008 0.000 0.858 188 R HN 0.430 nan 8.270 nan 0.000 0.435 189 S N 0.028 115.731 115.700 0.004 0.000 2.447 189 S HA -0.026 4.444 4.470 0.000 0.000 0.233 189 S C 1.213 175.814 174.600 0.002 0.000 1.006 189 S CA 0.815 59.016 58.200 0.003 0.000 0.957 189 S CB -0.106 63.095 63.200 0.003 0.000 0.773 189 S HN 0.336 nan 8.310 nan 0.000 0.507 190 N N 1.295 119.996 118.700 0.002 0.000 2.314 190 N HA 0.194 4.934 4.740 0.000 0.000 0.200 190 N C 1.144 176.655 175.510 0.001 0.000 1.135 190 N CA 0.712 53.763 53.050 0.001 0.000 0.835 190 N CB 0.436 38.924 38.487 0.001 0.000 0.989 190 N HN 0.693 nan 8.380 nan 0.000 0.478 191 G N 0.390 109.191 108.800 0.002 0.000 2.159 191 G HA2 -0.262 3.698 3.960 0.000 0.000 0.256 191 G HA3 -0.262 3.698 3.960 0.000 0.000 0.256 191 G C 0.668 175.569 174.900 0.002 0.000 0.977 191 G CA 0.393 45.494 45.100 0.002 0.000 0.652 191 G HN 0.679 nan 8.290 nan 0.000 0.531 192 G N -0.710 108.092 108.800 0.002 0.000 2.289 192 G HA2 -0.183 3.777 3.960 0.000 0.000 0.280 192 G HA3 -0.183 3.777 3.960 0.000 0.000 0.280 192 G C 0.444 175.345 174.900 0.002 0.000 1.089 192 G CA 1.087 46.189 45.100 0.003 0.000 0.939 192 G HN 1.087 nan 8.290 nan 0.000 0.499 193 K N -0.675 119.726 120.400 0.002 0.000 2.414 193 K HA 0.575 4.895 4.320 0.000 0.000 0.204 193 K C 1.116 177.716 176.600 0.001 0.000 1.026 193 K CA 0.492 56.780 56.287 0.001 0.000 1.108 193 K CB 0.990 33.491 32.500 0.001 0.000 0.855 193 K HN 0.629 nan 8.250 nan 0.000 0.517 194 A N 0.000 122.821 122.820 0.001 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 0.001 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