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 3kcg_1_H DATA FIRST_RESID 16 DATA SEQUENCE VVGGEDAKPG QFPWQVVLNG KXVDAFcGGS IVNEKWIVTA AHcVTGVKIT DATA SEQUENCE VVAGEHNIEE TEHTEQKRNV IRIIPHHNYA INKYNHDIAL LELDEPLVLN DATA SEQUENCE SYVTPICIAD KEYIFLKFGS GYVSGWGRVF XHKGRSALVL QYLRVPLVDR DATA SEQUENCE ATcLRSTKFT IYNNMFcAFH EGRDScQGDA GGPHVTEVEG TSFLTGIISW DATA SEQUENCE GEXEcMKGKY GIYTKVSRYV NWIKEKTKLT 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 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.029 176.094 -0.108 0.000 1.182 16 V CA 0.000 62.258 62.300 -0.071 0.000 1.235 16 V CB 0.000 31.757 31.823 -0.110 0.000 1.184 17 V N 3.295 123.169 119.914 -0.066 0.000 2.439 17 V HA 0.718 4.838 4.120 -0.000 0.000 0.282 17 V C 1.300 177.346 176.094 -0.080 0.000 1.039 17 V CA 0.878 63.125 62.300 -0.088 0.000 0.913 17 V CB 1.173 32.996 31.823 0.001 0.000 0.983 17 V HN 1.625 nan 8.190 nan 0.000 0.460 18 G N 3.616 112.346 108.800 -0.118 0.000 2.179 18 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.257 18 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.257 18 G C 0.503 175.321 174.900 -0.137 0.000 1.010 18 G CA 0.317 45.354 45.100 -0.106 0.000 0.736 18 G HN 1.286 nan 8.290 nan 0.000 0.513 19 G N -0.686 108.012 108.800 -0.170 0.000 2.641 19 G HA2 0.784 4.744 3.960 -0.000 0.000 0.239 19 G HA3 0.784 4.744 3.960 -0.000 0.000 0.239 19 G C -0.068 174.660 174.900 -0.286 0.000 1.402 19 G CA 0.136 45.093 45.100 -0.239 0.000 1.046 19 G HN 1.032 nan 8.290 nan 0.000 0.565 20 E N -0.675 119.265 120.200 -0.434 0.000 2.429 20 E HA 0.313 4.663 4.350 -0.000 0.000 0.276 20 E C -1.719 174.737 176.600 -0.239 0.000 0.953 20 E CA -0.857 55.343 56.400 -0.334 0.000 0.787 20 E CB 1.566 31.066 29.700 -0.334 0.000 1.307 20 E HN 0.175 nan 8.360 nan 0.000 0.458 21 D N 0.979 121.337 120.400 -0.069 0.000 2.487 21 D HA 0.272 4.912 4.640 -0.000 0.000 0.243 21 D C -0.179 176.263 176.300 0.238 0.000 1.154 21 D CA 0.437 54.459 54.000 0.037 0.000 0.876 21 D CB 1.015 41.845 40.800 0.050 0.000 1.161 21 D HN 0.586 nan 8.370 nan 0.000 0.478 22 A N 3.431 126.419 122.820 0.281 0.000 2.287 22 A HA 0.364 4.684 4.320 -0.000 0.000 0.273 22 A C 0.456 178.218 177.584 0.296 0.000 1.091 22 A CA -0.384 51.875 52.037 0.370 0.000 0.817 22 A CB 0.582 19.793 19.000 0.351 0.000 1.069 22 A HN 0.483 nan 8.150 nan 0.000 0.492 23 K N 0.447 120.927 120.400 0.133 0.000 2.123 23 K HA 0.443 4.763 4.320 -0.000 0.000 0.248 23 K C -2.704 173.873 176.600 -0.039 0.000 0.969 23 K CA -1.745 54.575 56.287 0.056 0.000 0.882 23 K CB 0.778 33.252 32.500 -0.042 0.000 1.080 23 K HN 0.352 nan 8.250 nan 0.000 0.441 24 P HA -0.051 nan 4.420 nan 0.000 0.264 24 P C 0.371 177.650 177.300 -0.034 0.000 1.193 24 P CA 0.975 63.946 63.100 -0.216 0.000 0.763 24 P CB 0.441 32.002 31.700 -0.231 0.000 0.810 25 G N 2.587 111.400 108.800 0.021 0.000 2.184 25 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.264 25 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.264 25 G C 1.066 175.742 174.900 -0.372 0.000 0.975 25 G CA 0.487 45.456 45.100 -0.218 0.000 0.642 25 G HN 0.570 nan 8.290 nan 0.000 0.536 26 Q N -1.012 118.546 119.800 -0.404 0.000 2.172 26 Q HA 0.221 4.561 4.340 -0.000 0.000 0.200 26 Q C 0.335 175.544 176.000 -1.320 0.000 0.964 26 Q CA 0.880 56.215 55.803 -0.779 0.000 0.855 26 Q CB 0.019 28.272 28.738 -0.808 0.000 0.918 26 Q HN 0.601 nan 8.270 nan 0.000 0.444 27 F N 0.311 119.867 119.950 -0.656 0.000 2.622 27 F HA 0.319 4.846 4.527 0.000 0.000 0.338 27 F C -1.866 173.243 175.800 -1.152 0.000 1.334 27 F CA -1.856 55.414 58.000 -1.216 0.000 1.179 27 F CB 1.589 40.135 39.000 -0.756 0.000 1.471 27 F HN 0.043 nan 8.300 nan 0.000 0.576 28 P HA -0.149 nan 4.420 nan 0.000 0.228 28 P C 0.844 178.047 177.300 -0.162 0.000 1.151 28 P CA 1.251 64.120 63.100 -0.385 0.000 0.770 28 P CB -0.125 31.425 31.700 -0.250 0.000 0.786 29 W N -0.350 121.019 121.300 0.115 0.000 3.003 29 W HA 0.342 5.002 4.660 -0.000 0.000 0.257 29 W C 0.775 177.379 176.519 0.142 0.000 1.308 29 W CA -0.479 56.933 57.345 0.111 0.000 1.529 29 W CB -1.405 28.111 29.460 0.093 0.000 1.115 29 W HN -0.138 nan 8.180 nan 0.000 0.659 30 Q N 2.898 122.704 119.800 0.010 0.000 2.313 30 Q HA 0.345 4.685 4.340 -0.000 0.000 0.266 30 Q C -0.221 175.921 176.000 0.237 0.000 0.989 30 Q CA -0.189 55.707 55.803 0.155 0.000 0.890 30 Q CB 1.157 29.904 28.738 0.016 0.000 1.200 30 Q HN 0.230 nan 8.270 nan 0.000 0.396 31 V N 1.592 121.663 119.914 0.262 0.000 3.074 31 V HA 0.858 4.978 4.120 -0.000 0.000 0.314 31 V C -1.081 175.141 176.094 0.214 0.000 1.117 31 V CA -1.032 61.393 62.300 0.208 0.000 1.014 31 V CB 1.832 33.723 31.823 0.113 0.000 1.057 31 V HN 0.611 nan 8.190 nan 0.000 0.438 32 V N 3.059 122.971 119.914 -0.004 0.000 2.715 32 V HA 0.646 4.766 4.120 -0.000 0.000 0.310 32 V C -0.655 175.321 176.094 -0.197 0.000 1.054 32 V CA -0.745 61.469 62.300 -0.142 0.000 0.928 32 V CB 1.760 33.237 31.823 -0.577 0.000 1.007 32 V HN 0.883 nan 8.190 nan 0.000 0.437 33 L N 5.955 126.995 121.223 -0.305 0.000 2.307 33 L HA 0.640 4.980 4.340 -0.000 0.000 0.284 33 L C -0.557 176.090 176.870 -0.372 0.000 1.023 33 L CA -0.631 53.974 54.840 -0.391 0.000 0.810 33 L CB 1.665 43.305 42.059 -0.698 0.000 1.231 33 L HN 0.600 nan 8.230 nan 0.000 0.423 34 N N 1.831 120.507 118.700 -0.040 0.000 2.321 34 N HA 0.699 5.439 4.740 -0.000 0.000 0.299 34 N C -0.034 175.681 175.510 0.340 0.000 1.048 34 N CA -0.243 52.895 53.050 0.147 0.000 0.836 34 N CB 2.707 41.205 38.487 0.018 0.000 1.269 34 N HN 0.809 nan 8.380 nan 0.000 0.486 35 G N 0.676 109.688 108.800 0.354 0.000 3.265 35 G HA2 0.278 4.238 3.960 -0.000 0.000 0.171 35 G HA3 0.278 4.238 3.960 -0.000 0.000 0.171 35 G C -0.409 174.497 174.900 0.010 0.000 1.110 35 G CA -0.314 44.856 45.100 0.117 0.000 0.855 35 G HN 0.340 nan 8.290 nan 0.000 0.658 39 D N 2.600 123.059 120.400 0.098 0.000 2.339 39 D HA 0.557 5.197 4.640 -0.000 0.000 0.245 39 D C 0.882 177.229 176.300 0.079 0.000 1.115 39 D CA 1.000 55.045 54.000 0.075 0.000 0.917 39 D CB 1.569 42.365 40.800 -0.007 0.000 1.192 39 D HN 1.373 nan 8.370 nan 0.000 0.428 40 A N 1.716 124.529 122.820 -0.011 0.000 2.640 40 A HA -0.258 4.062 4.320 -0.000 0.000 0.300 40 A C 0.878 178.476 177.584 0.024 0.000 1.499 40 A CA 1.164 53.158 52.037 -0.070 0.000 0.759 40 A CB -2.494 16.468 19.000 -0.065 0.000 1.048 40 A HN 0.584 nan 8.150 nan 0.000 0.450 41 F N -2.648 117.310 119.950 0.013 0.000 2.615 41 F HA 0.484 5.011 4.527 0.000 0.000 0.297 41 F C 0.831 176.654 175.800 0.039 0.000 1.124 41 F CA 0.002 58.019 58.000 0.029 0.000 1.451 41 F CB -0.242 38.768 39.000 0.018 0.000 1.103 41 F HN 0.384 nan 8.300 nan 0.000 0.569 42 c N -0.244 118.038 118.600 -0.530 0.000 3.306 42 c HA 0.771 5.341 4.570 -0.000 0.000 0.335 42 c C 0.547 174.486 174.090 -0.252 0.000 1.382 42 c CA -0.533 55.596 56.329 -0.332 0.000 1.254 42 c CB 1.219 43.489 42.510 -0.399 0.000 1.555 42 c HN 0.619 nan 8.230 nan 0.000 0.463 43 G N -0.496 108.256 108.800 -0.080 0.000 2.932 43 G HA2 0.875 4.835 3.960 -0.000 0.000 0.283 43 G HA3 0.875 4.835 3.960 -0.000 0.000 0.283 43 G C -0.539 174.377 174.900 0.027 0.000 1.336 43 G CA 0.070 45.188 45.100 0.031 0.000 1.056 43 G HN 1.433 nan 8.290 nan 0.000 0.522 44 G N -1.731 107.129 108.800 0.101 0.000 2.550 44 G HA2 0.555 4.515 3.960 -0.000 0.000 0.293 44 G HA3 0.555 4.515 3.960 -0.000 0.000 0.293 44 G C -1.431 173.580 174.900 0.185 0.000 1.402 44 G CA -0.244 44.927 45.100 0.117 0.000 0.784 44 G HN 0.912 nan 8.290 nan 0.000 0.482 45 S N -0.639 115.181 115.700 0.199 0.000 2.536 45 S HA 0.537 5.007 4.470 -0.000 0.000 0.287 45 S C -0.251 174.484 174.600 0.225 0.000 1.101 45 S CA -0.481 57.876 58.200 0.260 0.000 0.950 45 S CB 1.518 64.874 63.200 0.260 0.000 1.056 45 S HN 0.561 nan 8.310 nan 0.000 0.481 46 I N 2.922 123.644 120.570 0.254 0.000 2.517 46 I HA 0.078 4.248 4.170 -0.000 0.000 0.285 46 I C 0.930 177.155 176.117 0.179 0.000 1.106 46 I CA -0.087 61.337 61.300 0.207 0.000 1.402 46 I CB 0.713 38.837 38.000 0.207 0.000 1.399 46 I HN 0.460 nan 8.210 nan 0.000 0.535 47 V N 5.741 125.756 119.914 0.169 0.000 2.575 47 V HA -0.008 4.112 4.120 -0.000 0.000 0.242 47 V C 0.353 176.519 176.094 0.120 0.000 1.045 47 V CA 1.245 63.622 62.300 0.128 0.000 1.065 47 V CB -0.621 31.274 31.823 0.121 0.000 0.717 47 V HN 1.021 nan 8.190 nan 0.000 0.467 48 N N -1.803 116.997 118.700 0.166 0.000 3.378 48 N HA 0.143 4.883 4.740 -0.000 0.000 0.294 48 N C 0.072 175.670 175.510 0.147 0.000 1.544 48 N CA -0.523 52.614 53.050 0.146 0.000 0.872 48 N CB 0.567 39.141 38.487 0.145 0.000 1.670 48 N HN -0.162 nan 8.380 nan 0.000 0.551 49 E N -0.466 119.802 120.200 0.114 0.000 2.219 49 E HA -0.068 4.282 4.350 -0.000 0.000 0.198 49 E C 0.475 177.102 176.600 0.045 0.000 0.998 49 E CA 1.291 57.737 56.400 0.076 0.000 0.818 49 E CB 0.012 29.746 29.700 0.057 0.000 0.741 49 E HN 0.384 nan 8.360 nan 0.000 0.477 50 K N -1.369 119.071 120.400 0.066 0.000 2.374 50 K HA 0.126 4.446 4.320 -0.000 0.000 0.202 50 K C -0.702 175.698 176.600 -0.334 0.000 1.040 50 K CA 0.074 56.283 56.287 -0.130 0.000 1.085 50 K CB 0.687 33.088 32.500 -0.166 0.000 0.873 50 K HN 0.067 nan 8.250 nan 0.000 0.539 51 W N 0.807 122.112 121.300 0.008 0.000 3.022 51 W HA 0.452 5.112 4.660 -0.000 0.000 0.335 51 W C -0.458 176.075 176.519 0.023 0.000 1.133 51 W CA -0.668 56.679 57.345 0.003 0.000 1.219 51 W CB 1.083 30.530 29.460 -0.022 0.000 1.409 51 W HN -0.296 nan 8.180 nan 0.000 0.507 52 I N 3.272 124.009 120.570 0.278 0.000 2.474 52 I HA 0.430 4.600 4.170 -0.000 0.000 0.294 52 I C -0.632 175.611 176.117 0.210 0.000 1.005 52 I CA -1.187 60.232 61.300 0.198 0.000 1.113 52 I CB 1.325 39.399 38.000 0.123 0.000 1.289 52 I HN 0.164 nan 8.210 nan 0.000 0.436 53 V N 5.843 125.867 119.914 0.182 0.000 2.483 53 V HA 0.758 4.878 4.120 -0.000 0.000 0.295 53 V C -0.132 176.054 176.094 0.153 0.000 1.035 53 V CA 0.261 62.667 62.300 0.177 0.000 0.896 53 V CB 1.910 33.839 31.823 0.177 0.000 0.986 53 V HN 1.029 nan 8.190 nan 0.000 0.447 54 T N 4.309 118.944 114.554 0.136 0.000 2.618 54 T HA 0.765 5.115 4.350 -0.000 0.000 0.293 54 T C -0.740 173.994 174.700 0.057 0.000 1.093 54 T CA 0.117 62.268 62.100 0.086 0.000 1.061 54 T CB 1.522 70.419 68.868 0.048 0.000 1.498 54 T HN 1.239 nan 8.240 nan 0.000 0.494 55 A N 0.347 123.164 122.820 -0.003 0.000 2.306 55 A HA 0.753 5.073 4.320 -0.000 0.000 0.314 55 A C 1.384 178.889 177.584 -0.132 0.000 1.164 55 A CA 0.207 52.217 52.037 -0.045 0.000 0.822 55 A CB 0.511 19.483 19.000 -0.047 0.000 1.130 55 A HN 1.166 nan 8.150 nan 0.000 0.496 56 A N 0.988 123.660 122.820 -0.247 0.000 1.972 56 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 56 A C 1.749 179.070 177.584 -0.438 0.000 1.169 56 A CA 1.730 53.460 52.037 -0.511 0.000 0.635 56 A CB -0.931 17.344 19.000 -1.209 0.000 0.810 56 A HN 1.088 nan 8.150 nan 0.000 0.446 57 H N -1.962 116.943 119.070 -0.275 0.000 2.559 57 H HA -0.010 4.546 4.556 -0.000 0.000 0.273 57 H C 1.504 176.878 175.328 0.077 0.000 1.000 57 H CA 1.220 57.254 56.048 -0.023 0.000 1.195 57 H CB -0.554 29.270 29.762 0.104 0.000 1.368 57 H HN 0.413 nan 8.280 nan 0.000 0.592 58 c N 1.268 119.732 118.600 -0.227 0.000 2.495 58 c HA 0.149 4.719 4.570 -0.000 0.000 0.275 58 c C 1.764 175.950 174.090 0.160 0.000 1.392 58 c CA 0.282 56.606 56.329 -0.009 0.000 1.766 58 c CB -0.438 42.069 42.510 -0.006 0.000 1.933 58 c HN 0.579 nan 8.230 nan 0.000 0.519 59 V N -1.430 118.521 119.914 0.063 0.000 3.344 59 V HA 0.763 4.883 4.120 -0.000 0.000 0.301 59 V C -0.097 176.027 176.094 0.049 0.000 1.286 59 V CA -0.250 62.096 62.300 0.077 0.000 1.028 59 V CB 0.711 32.583 31.823 0.082 0.000 1.223 59 V HN 0.181 nan 8.190 nan 0.000 0.478 60 T N -2.371 112.216 114.554 0.055 0.000 2.829 60 T HA 0.677 5.027 4.350 -0.000 0.000 0.282 60 T C 0.918 175.638 174.700 0.034 0.000 0.990 60 T CA 0.257 62.387 62.100 0.051 0.000 1.028 60 T CB 0.637 69.540 68.868 0.058 0.000 0.951 60 T HN 2.616 nan 8.240 nan 0.000 0.460 61 G N 1.273 110.089 108.800 0.027 0.000 2.199 61 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.254 61 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.254 61 G C -0.003 174.902 174.900 0.008 0.000 0.982 61 G CA -0.040 45.070 45.100 0.016 0.000 0.632 61 G HN 1.093 nan 8.290 nan 0.000 0.529 62 V N 2.214 122.133 119.914 0.009 0.000 2.370 62 V HA 0.380 4.500 4.120 -0.000 0.000 0.283 62 V C 0.793 176.890 176.094 0.006 0.000 1.023 62 V CA -0.961 61.336 62.300 -0.005 0.000 0.857 62 V CB 1.529 33.338 31.823 -0.022 0.000 0.985 62 V HN 0.316 nan 8.190 nan 0.000 0.443 63 K N 5.037 125.438 120.400 0.002 0.000 2.414 63 K HA 0.465 4.785 4.320 -0.000 0.000 0.272 63 K C -0.744 175.881 176.600 0.042 0.000 0.993 63 K CA 0.223 56.518 56.287 0.014 0.000 0.964 63 K CB 0.648 33.150 32.500 0.005 0.000 0.925 63 K HN 0.501 nan 8.250 nan 0.000 0.487 64 I N 0.732 121.338 120.570 0.060 0.000 2.656 64 I HA 0.104 4.274 4.170 -0.000 0.000 0.292 64 I C -0.386 175.767 176.117 0.060 0.000 1.144 64 I CA -0.702 60.665 61.300 0.111 0.000 1.038 64 I CB 2.393 40.479 38.000 0.143 0.000 1.244 64 I HN 0.497 nan 8.210 nan 0.000 0.420 65 T N 5.213 119.803 114.554 0.060 0.000 2.797 65 T HA 0.679 5.029 4.350 -0.000 0.000 0.279 65 T C -0.995 173.698 174.700 -0.012 0.000 0.991 65 T CA -0.404 61.703 62.100 0.012 0.000 0.979 65 T CB 1.205 70.073 68.868 0.001 0.000 0.943 65 T HN 0.259 nan 8.240 nan 0.000 0.444 66 V N 5.554 125.452 119.914 -0.027 0.000 2.483 66 V HA 0.603 4.723 4.120 -0.000 0.000 0.295 66 V C -0.366 175.697 176.094 -0.050 0.000 1.035 66 V CA -0.620 61.656 62.300 -0.040 0.000 0.896 66 V CB 1.881 33.692 31.823 -0.020 0.000 0.986 66 V HN 0.789 nan 8.190 nan 0.000 0.447 67 V N 4.180 124.049 119.914 -0.075 0.000 2.407 67 V HA 0.768 4.888 4.120 -0.000 0.000 0.291 67 V C 0.312 176.380 176.094 -0.042 0.000 1.018 67 V CA -0.484 61.768 62.300 -0.080 0.000 0.842 67 V CB 1.396 33.131 31.823 -0.147 0.000 0.996 67 V HN 0.989 nan 8.190 nan 0.000 0.426 68 A N 3.136 125.957 122.820 0.003 0.000 2.269 68 A HA 0.804 5.124 4.320 -0.000 0.000 0.319 68 A C 1.221 178.841 177.584 0.060 0.000 1.110 68 A CA 0.072 52.142 52.037 0.055 0.000 0.847 68 A CB 0.781 19.820 19.000 0.066 0.000 1.161 68 A HN 2.152 nan 8.150 nan 0.000 0.497 69 G N -0.349 108.517 108.800 0.110 0.000 2.198 69 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.260 69 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.260 69 G C 0.019 174.979 174.900 0.101 0.000 1.025 69 G CA 0.834 46.008 45.100 0.122 0.000 0.769 69 G HN 1.081 nan 8.290 nan 0.000 0.507 70 E N -1.083 119.206 120.200 0.147 0.000 2.277 70 E HA 0.669 5.019 4.350 -0.000 0.000 0.274 70 E C 0.771 177.633 176.600 0.436 0.000 1.022 70 E CA -0.556 55.924 56.400 0.133 0.000 0.853 70 E CB 0.870 30.480 29.700 -0.149 0.000 1.086 70 E HN 0.415 nan 8.360 nan 0.000 0.397 71 H N 2.335 121.563 119.070 0.264 0.000 1.920 71 H HA 0.333 4.889 4.556 0.000 0.000 0.186 71 H C -0.632 174.937 175.328 0.400 0.000 0.924 71 H CA 0.014 56.267 56.048 0.342 0.000 1.039 71 H CB 0.401 30.254 29.762 0.152 0.000 1.126 71 H HN 0.403 nan 8.280 nan 0.000 0.379 72 N N 1.655 120.448 118.700 0.154 0.000 2.476 72 N HA 0.101 4.841 4.740 -0.000 0.000 0.257 72 N C 0.846 176.340 175.510 -0.027 0.000 0.970 72 N CA -0.172 52.913 53.050 0.060 0.000 0.938 72 N CB 0.970 39.493 38.487 0.060 0.000 1.144 72 N HN 0.607 nan 8.380 nan 0.000 0.500 73 I N -0.199 120.297 120.570 -0.123 0.000 3.334 73 I HA 0.088 4.258 4.170 -0.000 0.000 0.282 73 I C 0.282 176.313 176.117 -0.143 0.000 1.313 73 I CA 0.933 62.080 61.300 -0.256 0.000 1.396 73 I CB 0.088 37.820 38.000 -0.446 0.000 1.054 73 I HN 0.359 nan 8.210 nan 0.000 0.495 74 E N 0.909 121.063 120.200 -0.077 0.000 2.660 74 E HA 0.297 4.647 4.350 -0.000 0.000 0.216 74 E C -0.338 176.234 176.600 -0.046 0.000 0.986 74 E CA -0.034 56.333 56.400 -0.055 0.000 1.037 74 E CB 0.815 30.497 29.700 -0.031 0.000 1.041 74 E HN 0.600 nan 8.360 nan 0.000 0.480 75 E N 0.156 120.326 120.200 -0.051 0.000 2.393 75 E HA 0.323 4.673 4.350 -0.000 0.000 0.273 75 E C -1.062 175.483 176.600 -0.092 0.000 0.918 75 E CA -0.593 55.775 56.400 -0.053 0.000 0.773 75 E CB 2.304 31.991 29.700 -0.021 0.000 1.275 75 E HN -0.168 nan 8.360 nan 0.000 0.451 76 T N 1.963 116.434 114.554 -0.139 0.000 2.743 76 T HA 0.183 4.533 4.350 -0.000 0.000 0.292 76 T C 0.148 174.643 174.700 -0.341 0.000 0.972 76 T CA -0.344 61.606 62.100 -0.250 0.000 0.967 76 T CB 0.812 69.490 68.868 -0.316 0.000 0.926 76 T HN 0.379 nan 8.240 nan 0.000 0.459 77 E N 0.861 120.890 120.200 -0.284 0.000 2.476 77 E HA 0.102 4.452 4.350 -0.000 0.000 0.199 77 E C 0.369 176.844 176.600 -0.209 0.000 1.021 77 E CA -0.193 56.074 56.400 -0.223 0.000 0.907 77 E CB 0.125 29.749 29.700 -0.128 0.000 0.974 77 E HN 0.675 nan 8.360 nan 0.000 0.489 78 H N -1.289 117.717 119.070 -0.107 0.000 3.080 78 H HA -0.154 4.402 4.556 0.000 0.000 0.254 78 H C 0.831 176.065 175.328 -0.158 0.000 1.179 78 H CA 1.602 57.584 56.048 -0.109 0.000 1.144 78 H CB -2.195 27.510 29.762 -0.094 0.000 1.261 78 H HN 0.413 nan 8.280 nan 0.000 0.333 79 T N -3.056 111.411 114.554 -0.146 0.000 3.003 79 T HA 0.243 4.593 4.350 -0.000 0.000 0.261 79 T C 0.572 175.216 174.700 -0.094 0.000 1.003 79 T CA -0.117 61.846 62.100 -0.228 0.000 0.917 79 T CB 0.987 69.496 68.868 -0.599 0.000 1.084 79 T HN 0.131 nan 8.240 nan 0.000 0.522 80 E N 2.045 122.199 120.200 -0.076 0.000 2.360 80 E HA 0.384 4.734 4.350 -0.000 0.000 0.269 80 E C -0.358 176.227 176.600 -0.025 0.000 1.022 80 E CA 0.154 56.526 56.400 -0.047 0.000 0.887 80 E CB 0.534 30.189 29.700 -0.074 0.000 0.990 80 E HN 0.436 nan 8.360 nan 0.000 0.426 81 Q N 1.241 121.033 119.800 -0.013 0.000 2.309 81 Q HA 0.270 4.610 4.340 -0.000 0.000 0.270 81 Q C -1.097 174.892 176.000 -0.018 0.000 1.023 81 Q CA -0.695 55.104 55.803 -0.006 0.000 0.758 81 Q CB 2.057 30.803 28.738 0.013 0.000 1.247 81 Q HN 0.151 nan 8.270 nan 0.000 0.455 82 K N 3.021 123.406 120.400 -0.025 0.000 2.159 82 K HA 0.538 4.858 4.320 -0.000 0.000 0.266 82 K C -1.026 175.558 176.600 -0.028 0.000 0.975 82 K CA -0.389 55.878 56.287 -0.033 0.000 0.865 82 K CB 0.954 33.431 32.500 -0.039 0.000 1.087 82 K HN 0.530 nan 8.250 nan 0.000 0.446 83 R N 2.536 123.017 120.500 -0.030 0.000 2.725 83 R HA 0.376 4.716 4.340 -0.000 0.000 0.277 83 R C -0.696 175.584 176.300 -0.035 0.000 0.987 83 R CA -0.758 55.322 56.100 -0.034 0.000 0.901 83 R CB 1.689 31.966 30.300 -0.038 0.000 1.207 83 R HN 0.918 nan 8.270 nan 0.000 0.463 84 N N 0.876 119.553 118.700 -0.039 0.000 2.473 84 N HA 0.225 4.965 4.740 -0.000 0.000 0.291 84 N C -0.776 174.704 175.510 -0.050 0.000 1.083 84 N CA -0.348 52.681 53.050 -0.034 0.000 0.951 84 N CB 1.453 39.922 38.487 -0.031 0.000 1.164 84 N HN 0.099 nan 8.380 nan 0.000 0.480 85 V N 5.141 125.032 119.914 -0.038 0.000 2.488 85 V HA 0.115 4.235 4.120 -0.000 0.000 0.277 85 V C 1.347 177.406 176.094 -0.059 0.000 1.046 85 V CA -0.127 62.140 62.300 -0.056 0.000 0.986 85 V CB 0.918 32.729 31.823 -0.019 0.000 0.989 85 V HN 0.660 nan 8.190 nan 0.000 0.475 86 I N 1.792 122.303 120.570 -0.098 0.000 4.139 86 I HA 0.526 4.696 4.170 -0.000 0.000 0.335 86 I C 0.664 176.740 176.117 -0.068 0.000 1.327 86 I CA -0.056 61.197 61.300 -0.080 0.000 1.112 86 I CB 0.335 38.278 38.000 -0.095 0.000 1.058 86 I HN 0.538 nan 8.210 nan 0.000 0.396 87 R N 1.636 122.087 120.500 -0.081 0.000 2.535 87 R HA 0.649 4.989 4.340 -0.000 0.000 0.274 87 R C -2.110 174.204 176.300 0.024 0.000 1.090 87 R CA -0.385 55.700 56.100 -0.027 0.000 0.930 87 R CB 1.557 31.826 30.300 -0.051 0.000 1.223 87 R HN 0.274 nan 8.270 nan 0.000 0.441 88 I N 6.179 126.794 120.570 0.075 0.000 2.418 88 I HA 0.437 4.607 4.170 -0.000 0.000 0.287 88 I C -0.406 175.804 176.117 0.155 0.000 1.008 88 I CA -0.700 60.666 61.300 0.110 0.000 1.104 88 I CB 1.870 39.921 38.000 0.084 0.000 1.264 88 I HN 0.533 nan 8.210 nan 0.000 0.438 89 I N 8.088 128.786 120.570 0.214 0.000 2.502 89 I HA 0.331 4.501 4.170 -0.000 0.000 0.276 89 I C -2.492 173.821 176.117 0.326 0.000 1.057 89 I CA -1.794 59.663 61.300 0.260 0.000 1.163 89 I CB 1.050 39.216 38.000 0.276 0.000 1.288 89 I HN 0.192 nan 8.210 nan 0.000 0.479 90 P HA 0.043 nan 4.420 nan 0.000 0.274 90 P C -0.222 177.209 177.300 0.218 0.000 1.231 90 P CA -0.100 63.100 63.100 0.167 0.000 0.790 90 P CB 0.412 32.174 31.700 0.103 0.000 0.951 91 H N 3.336 122.349 119.070 -0.096 0.000 2.972 91 H HA -0.061 4.495 4.556 -0.000 0.000 0.343 91 H C 1.614 176.795 175.328 -0.246 0.000 1.054 91 H CA 0.620 56.360 56.048 -0.513 0.000 1.412 91 H CB 0.677 29.853 29.762 -0.975 0.000 1.385 91 H HN 0.643 nan 8.280 nan 0.000 0.600 92 H N 3.510 122.214 119.070 -0.610 0.000 2.489 92 H HA -0.112 4.444 4.556 -0.000 0.000 0.295 92 H C 0.503 175.750 175.328 -0.136 0.000 1.082 92 H CA 0.944 56.836 56.048 -0.260 0.000 1.295 92 H CB 0.194 29.806 29.762 -0.251 0.000 1.380 92 H HN 0.448 nan 8.280 nan 0.000 0.548 93 N N 0.166 118.689 118.700 -0.294 0.000 2.412 93 N HA -0.058 4.682 4.740 -0.000 0.000 0.184 93 N C 0.149 175.537 175.510 -0.203 0.000 1.101 93 N CA -0.087 52.765 53.050 -0.331 0.000 0.881 93 N CB -0.209 37.735 38.487 -0.904 0.000 0.969 93 N HN 0.335 nan 8.380 nan 0.000 0.459 94 Y N 1.375 121.600 120.300 -0.125 0.000 2.457 94 Y HA 0.201 4.751 4.550 -0.000 0.000 0.341 94 Y C 1.474 177.352 175.900 -0.037 0.000 1.240 94 Y CA 0.310 58.391 58.100 -0.032 0.000 1.437 94 Y CB 0.544 38.991 38.460 -0.022 0.000 1.328 94 Y HN 0.216 nan 8.280 nan 0.000 0.588 95 A N 3.682 126.364 122.820 -0.230 0.000 4.550 95 A HA -0.299 4.021 4.320 -0.000 0.000 0.249 95 A C 0.805 178.304 177.584 -0.141 0.000 0.585 95 A CA 2.128 54.074 52.037 -0.151 0.000 1.102 95 A CB -2.169 16.767 19.000 -0.107 0.000 1.156 95 A HN 0.630 nan 8.150 nan 0.000 0.644 96 I N -0.473 119.992 120.570 -0.175 0.000 3.816 96 I HA 0.315 4.485 4.170 -0.000 0.000 0.334 96 I C 0.004 176.023 176.117 -0.163 0.000 1.551 96 I CA 0.649 61.870 61.300 -0.133 0.000 1.153 96 I CB -1.645 36.291 38.000 -0.106 0.000 1.197 96 I HN 1.019 nan 8.210 nan 0.000 0.439 97 N N -0.336 118.229 118.700 -0.224 0.000 4.601 97 N HA -0.126 4.614 4.740 -0.000 0.000 0.172 97 N C -0.513 174.730 175.510 -0.445 0.000 2.171 97 N CA -0.132 52.757 53.050 -0.268 0.000 2.696 97 N CB -0.712 37.669 38.487 -0.177 0.000 0.405 97 N HN 0.043 nan 8.380 nan 0.000 0.622 98 K N 0.874 120.905 120.400 -0.615 0.000 2.525 98 K HA 0.076 4.396 4.320 -0.000 0.000 0.192 98 K C -0.108 175.804 176.600 -1.148 0.000 1.029 98 K CA 1.030 56.777 56.287 -0.900 0.000 1.029 98 K CB -0.149 31.691 32.500 -1.100 0.000 0.814 98 K HN 0.663 nan 8.250 nan 0.000 0.503 99 Y N -1.426 118.784 120.300 -0.150 0.000 2.610 99 Y HA 0.184 4.733 4.550 -0.000 0.000 0.254 99 Y C 0.169 176.072 175.900 0.005 0.000 1.110 99 Y CA -1.131 56.922 58.100 -0.079 0.000 1.238 99 Y CB 0.332 38.517 38.460 -0.459 0.000 1.322 99 Y HN -0.062 nan 8.280 nan 0.000 0.547 100 N N 0.906 119.585 118.700 -0.036 0.000 2.499 100 N HA 0.093 4.833 4.740 -0.000 0.000 0.281 100 N C -0.090 175.366 175.510 -0.090 0.000 1.098 100 N CA 0.388 53.306 53.050 -0.220 0.000 0.979 100 N CB 0.062 38.162 38.487 -0.645 0.000 1.121 100 N HN 0.254 nan 8.380 nan 0.000 0.466 101 H N 0.004 119.073 119.070 -0.002 0.000 2.886 101 H HA -0.184 4.372 4.556 -0.000 0.000 0.294 101 H C -0.822 174.415 175.328 -0.152 0.000 1.246 101 H CA 0.572 56.523 56.048 -0.161 0.000 1.142 101 H CB -1.464 28.216 29.762 -0.137 0.000 1.358 101 H HN 0.602 nan 8.280 nan 0.000 0.406 102 D N 1.106 121.520 120.400 0.023 0.000 2.545 102 D HA 0.413 5.053 4.640 -0.000 0.000 0.227 102 D C 0.306 176.529 176.300 -0.127 0.000 1.150 102 D CA 0.156 54.169 54.000 0.022 0.000 1.046 102 D CB -0.434 40.513 40.800 0.245 0.000 1.098 102 D HN 0.511 nan 8.370 nan 0.000 0.502 103 I N 0.878 121.294 120.570 -0.257 0.000 2.787 103 I HA 0.625 4.795 4.170 -0.000 0.000 0.294 103 I C -1.851 174.243 176.117 -0.038 0.000 1.365 103 I CA -0.534 60.665 61.300 -0.168 0.000 1.029 103 I CB 1.664 39.469 38.000 -0.324 0.000 1.313 103 I HN 0.245 nan 8.210 nan 0.000 0.431 104 A N 6.950 129.862 122.820 0.154 0.000 2.587 104 A HA 0.852 5.172 4.320 -0.000 0.000 0.293 104 A C -2.151 175.624 177.584 0.317 0.000 1.087 104 A CA -0.565 51.641 52.037 0.281 0.000 0.692 104 A CB 1.836 20.890 19.000 0.091 0.000 1.291 104 A HN 0.612 nan 8.150 nan 0.000 0.407 105 L N 0.855 122.266 121.223 0.313 0.000 2.346 105 L HA 0.644 4.984 4.340 -0.000 0.000 0.274 105 L C -1.074 175.985 176.870 0.314 0.000 1.007 105 L CA -0.532 54.464 54.840 0.261 0.000 0.818 105 L CB 1.826 43.932 42.059 0.079 0.000 1.284 105 L HN 0.608 nan 8.230 nan 0.000 0.424 106 L N 2.336 123.737 121.223 0.296 0.000 2.356 106 L HA 0.518 4.858 4.340 -0.000 0.000 0.277 106 L C -0.369 176.447 176.870 -0.091 0.000 0.996 106 L CA -0.474 54.439 54.840 0.122 0.000 0.822 106 L CB 2.103 44.203 42.059 0.068 0.000 1.256 106 L HN 0.590 nan 8.230 nan 0.000 0.413 107 E N 3.560 123.499 120.200 -0.436 0.000 2.197 107 E HA 0.512 4.862 4.350 -0.000 0.000 0.281 107 E C -1.187 175.118 176.600 -0.492 0.000 0.995 107 E CA -0.651 55.150 56.400 -0.998 0.000 0.808 107 E CB 1.319 30.253 29.700 -1.277 0.000 1.093 107 E HN 0.482 nan 8.360 nan 0.000 0.394 108 L N 3.824 124.781 121.223 -0.443 0.000 2.379 108 L HA 0.169 4.509 4.340 -0.000 0.000 0.269 108 L C 1.361 178.106 176.870 -0.208 0.000 1.084 108 L CA -0.809 53.889 54.840 -0.238 0.000 0.802 108 L CB 0.888 42.849 42.059 -0.164 0.000 1.175 108 L HN 0.743 nan 8.230 nan 0.000 0.448 109 D N 0.526 120.847 120.400 -0.133 0.000 2.084 109 D HA -0.131 4.509 4.640 -0.000 0.000 0.196 109 D C 0.446 176.695 176.300 -0.085 0.000 0.985 109 D CA 1.178 55.117 54.000 -0.101 0.000 0.826 109 D CB 0.131 40.890 40.800 -0.069 0.000 0.978 109 D HN 0.387 nan 8.370 nan 0.000 0.456 110 E N 0.713 120.871 120.200 -0.069 0.000 2.199 110 E HA 0.409 4.759 4.350 -0.000 0.000 0.269 110 E C -2.495 174.076 176.600 -0.049 0.000 0.899 110 E CA -2.819 53.551 56.400 -0.050 0.000 0.772 110 E CB 2.144 31.824 29.700 -0.033 0.000 1.155 110 E HN -0.012 nan 8.360 nan 0.000 0.408 111 P HA 0.014 nan 4.420 nan 0.000 0.269 111 P C -0.327 176.970 177.300 -0.006 0.000 1.209 111 P CA 0.037 63.124 63.100 -0.022 0.000 0.776 111 P CB 0.654 32.351 31.700 -0.005 0.000 0.876 112 L N 1.849 123.076 121.223 0.007 0.000 2.464 112 L HA 0.196 4.536 4.340 -0.000 0.000 0.264 112 L C 0.504 177.391 176.870 0.029 0.000 1.199 112 L CA -0.677 54.175 54.840 0.021 0.000 0.818 112 L CB 0.481 42.562 42.059 0.038 0.000 1.102 112 L HN 0.130 nan 8.230 nan 0.000 0.473 113 V N 3.759 123.693 119.914 0.032 0.000 2.333 113 V HA 0.245 4.365 4.120 -0.000 0.000 0.274 113 V C 0.323 176.445 176.094 0.047 0.000 1.028 113 V CA -0.536 61.785 62.300 0.035 0.000 0.851 113 V CB 1.079 32.921 31.823 0.030 0.000 1.000 113 V HN 0.444 nan 8.190 nan 0.000 0.456 114 L N 6.245 127.496 121.223 0.046 0.000 2.453 114 L HA 0.350 4.690 4.340 -0.000 0.000 0.272 114 L C 0.351 177.249 176.870 0.046 0.000 1.182 114 L CA 0.280 55.150 54.840 0.051 0.000 0.858 114 L CB 0.252 42.339 42.059 0.047 0.000 1.120 114 L HN 0.954 nan 8.230 nan 0.000 0.474 115 N N -0.558 118.172 118.700 0.050 0.000 3.449 115 N HA 0.145 4.885 4.740 -0.000 0.000 0.312 115 N C -0.045 175.459 175.510 -0.011 0.000 1.557 115 N CA -0.669 52.404 53.050 0.038 0.000 0.864 115 N CB 0.523 39.061 38.487 0.084 0.000 1.799 115 N HN 0.164 nan 8.380 nan 0.000 0.554 116 S N -1.465 114.180 115.700 -0.092 0.000 2.442 116 S HA -0.047 4.423 4.470 -0.000 0.000 0.236 116 S C 0.438 174.764 174.600 -0.458 0.000 1.007 116 S CA 1.115 59.128 58.200 -0.311 0.000 0.965 116 S CB -0.625 62.282 63.200 -0.488 0.000 0.773 116 S HN 0.522 nan 8.310 nan 0.000 0.504 117 Y N -0.243 120.036 120.300 -0.034 0.000 2.444 117 Y HA 0.386 4.936 4.550 0.000 0.000 0.249 117 Y C 0.146 176.035 175.900 -0.020 0.000 1.134 117 Y CA -0.245 57.831 58.100 -0.041 0.000 1.261 117 Y CB 0.740 39.187 38.460 -0.022 0.000 1.143 117 Y HN -0.064 nan 8.280 nan 0.000 0.523 118 V N 0.777 120.757 119.914 0.111 0.000 2.439 118 V HA 0.377 4.497 4.120 -0.000 0.000 0.277 118 V C -0.535 175.612 176.094 0.087 0.000 1.008 118 V CA -0.472 61.889 62.300 0.101 0.000 0.846 118 V CB 1.268 33.153 31.823 0.104 0.000 1.031 118 V HN 0.053 nan 8.190 nan 0.000 0.441 119 T N 6.096 120.718 114.554 0.113 0.000 2.912 119 T HA 0.541 4.891 4.350 -0.000 0.000 0.299 119 T C -2.888 171.957 174.700 0.241 0.000 1.052 119 T CA -1.391 60.797 62.100 0.146 0.000 0.996 119 T CB 2.880 71.831 68.868 0.139 0.000 1.070 119 T HN 0.250 nan 8.240 nan 0.000 0.465 120 P HA 0.374 nan 4.420 nan 0.000 0.272 120 P C -0.637 176.747 177.300 0.139 0.000 1.240 120 P CA -0.704 62.497 63.100 0.168 0.000 0.791 120 P CB 0.489 32.241 31.700 0.086 0.000 0.978 121 I N 1.481 122.075 120.570 0.040 0.000 2.440 121 I HA 0.188 4.358 4.170 -0.000 0.000 0.294 121 I C -0.568 175.386 176.117 -0.270 0.000 0.995 121 I CA -0.620 60.499 61.300 -0.301 0.000 1.306 121 I CB 0.393 38.161 38.000 -0.387 0.000 1.407 121 I HN 0.355 nan 8.210 nan 0.000 0.501 122 C N 7.090 126.107 119.300 -0.473 0.000 2.605 122 C HA 0.454 4.914 4.460 -0.000 0.000 0.404 122 C C 0.283 175.157 174.990 -0.194 0.000 1.284 122 C CA -0.562 58.174 59.018 -0.470 0.000 2.199 122 C CB -0.602 26.457 27.740 -1.134 0.000 2.647 122 C HN 0.497 nan 8.230 nan 0.000 0.604 123 I N 2.594 123.179 120.570 0.025 0.000 2.468 123 I HA 0.426 4.596 4.170 -0.000 0.000 0.284 123 I C 0.474 176.762 176.117 0.285 0.000 1.038 123 I CA 0.007 61.423 61.300 0.193 0.000 1.083 123 I CB 0.953 39.021 38.000 0.114 0.000 1.223 123 I HN 0.776 nan 8.210 nan 0.000 0.443 124 A N 4.535 127.605 122.820 0.417 0.000 2.249 124 A HA 0.510 4.830 4.320 -0.000 0.000 0.281 124 A C -0.264 177.391 177.584 0.118 0.000 1.127 124 A CA -0.460 51.728 52.037 0.252 0.000 0.833 124 A CB 0.370 19.423 19.000 0.088 0.000 1.140 124 A HN 0.775 nan 8.150 nan 0.000 0.502 125 D N -0.819 119.616 120.400 0.059 0.000 2.384 125 D HA 0.106 4.746 4.640 -0.000 0.000 0.244 125 D C 1.092 177.401 176.300 0.015 0.000 1.251 125 D CA 0.156 54.184 54.000 0.045 0.000 0.961 125 D CB 0.361 41.186 40.800 0.042 0.000 1.116 125 D HN 0.618 nan 8.370 nan 0.000 0.484 126 K N -0.170 120.233 120.400 0.004 0.000 2.103 126 K HA -0.239 4.081 4.320 -0.000 0.000 0.207 126 K C 1.363 177.906 176.600 -0.096 0.000 1.048 126 K CA 1.237 57.505 56.287 -0.030 0.000 0.930 126 K CB -0.246 32.237 32.500 -0.027 0.000 0.716 126 K HN 0.288 nan 8.250 nan 0.000 0.444 127 E N 1.019 121.156 120.200 -0.104 0.000 2.023 127 E HA -0.143 4.207 4.350 -0.000 0.000 0.196 127 E C 0.105 176.480 176.600 -0.375 0.000 1.003 127 E CA 1.189 57.464 56.400 -0.208 0.000 0.809 127 E CB -0.497 29.093 29.700 -0.184 0.000 0.755 127 E HN 0.353 nan 8.360 nan 0.000 0.449 128 Y N 0.588 120.637 120.300 -0.419 0.000 2.576 128 Y HA 0.056 4.606 4.550 -0.000 0.000 0.348 128 Y C 0.982 176.311 175.900 -0.951 0.000 1.212 128 Y CA 0.477 58.091 58.100 -0.809 0.000 1.683 128 Y CB -0.564 37.339 38.460 -0.928 0.000 1.484 128 Y HN 0.105 nan 8.280 nan 0.000 0.477 129 I N -0.947 119.344 120.570 -0.466 0.000 4.235 129 I HA -0.517 3.653 4.170 -0.000 0.000 0.088 129 I C 1.219 176.982 176.117 -0.590 0.000 0.530 129 I CA 0.804 61.798 61.300 -0.510 0.000 1.179 129 I CB -1.018 36.554 38.000 -0.713 0.000 1.046 129 I HN 0.313 nan 8.210 nan 0.000 0.176 130 F N 0.561 120.078 119.950 -0.723 0.000 2.186 130 F HA -0.118 4.409 4.527 -0.000 0.000 0.299 130 F C 2.252 177.700 175.800 -0.588 0.000 1.090 130 F CA 1.936 59.330 58.000 -1.010 0.000 1.307 130 F CB -0.741 37.886 39.000 -0.622 0.000 1.019 130 F HN 0.198 nan 8.300 nan 0.000 0.489 131 L N 0.695 121.796 121.223 -0.203 0.000 2.046 131 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 131 L C 1.885 178.632 176.870 -0.205 0.000 1.077 131 L CA 1.899 56.595 54.840 -0.240 0.000 0.747 131 L CB -0.751 41.079 42.059 -0.382 0.000 0.896 131 L HN -0.036 nan 8.230 nan 0.000 0.432 132 K N -1.162 119.134 120.400 -0.173 0.000 2.525 132 K HA -0.027 4.293 4.320 -0.000 0.000 0.192 132 K C 1.542 178.206 176.600 0.108 0.000 1.029 132 K CA 0.076 56.319 56.287 -0.072 0.000 1.029 132 K CB -0.108 32.344 32.500 -0.080 0.000 0.814 132 K HN 0.172 nan 8.250 nan 0.000 0.503 133 F N 0.545 120.466 119.950 -0.048 0.000 2.333 133 F HA -0.047 4.480 4.527 -0.000 0.000 0.300 133 F C 1.946 177.707 175.800 -0.065 0.000 1.083 133 F CA 1.338 59.317 58.000 -0.035 0.000 1.395 133 F CB -0.583 38.406 39.000 -0.017 0.000 1.056 133 F HN 0.325 nan 8.300 nan 0.000 0.529 134 G N -0.613 108.248 108.800 0.103 0.000 2.175 134 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.244 134 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.244 134 G C 0.387 175.272 174.900 -0.024 0.000 0.982 134 G CA 0.401 45.501 45.100 0.000 0.000 0.641 134 G HN 0.554 nan 8.290 nan 0.000 0.527 135 S N -0.461 115.236 115.700 -0.005 0.000 2.677 135 S HA 0.748 5.218 4.470 -0.000 0.000 0.283 135 S C 0.069 174.591 174.600 -0.130 0.000 1.159 135 S CA 0.793 58.952 58.200 -0.067 0.000 1.001 135 S CB 1.194 64.346 63.200 -0.081 0.000 1.032 135 S HN 1.676 nan 8.310 nan 0.000 0.487 136 G N 2.609 111.289 108.800 -0.200 0.000 2.658 136 G HA2 0.652 4.612 3.960 -0.000 0.000 0.292 136 G HA3 0.652 4.612 3.960 -0.000 0.000 0.292 136 G C -1.961 172.729 174.900 -0.349 0.000 1.320 136 G CA -0.574 44.266 45.100 -0.434 0.000 0.933 136 G HN 0.653 nan 8.290 nan 0.000 0.476 137 Y N -0.178 119.977 120.300 -0.242 0.000 2.377 137 Y HA 0.499 5.049 4.550 -0.000 0.000 0.339 137 Y C 0.504 176.330 175.900 -0.124 0.000 1.011 137 Y CA -1.070 56.997 58.100 -0.055 0.000 1.093 137 Y CB 2.443 40.991 38.460 0.147 0.000 1.201 137 Y HN 0.453 nan 8.280 nan 0.000 0.455 138 V N 0.322 120.307 119.914 0.119 0.000 2.715 138 V HA 0.905 5.025 4.120 -0.000 0.000 0.310 138 V C -0.575 175.481 176.094 -0.063 0.000 1.054 138 V CA -0.714 61.633 62.300 0.077 0.000 0.928 138 V CB 1.532 33.466 31.823 0.185 0.000 1.007 138 V HN 0.743 nan 8.190 nan 0.000 0.437 139 S N 1.004 116.628 115.700 -0.127 0.000 2.579 139 S HA 1.042 5.512 4.470 -0.000 0.000 0.272 139 S C -0.235 174.215 174.600 -0.250 0.000 1.141 139 S CA -0.151 57.856 58.200 -0.322 0.000 0.843 139 S CB 1.537 64.318 63.200 -0.698 0.000 1.122 139 S HN 2.466 nan 8.310 nan 0.000 0.468 140 G N -0.263 108.306 108.800 -0.385 0.000 2.316 140 G HA2 0.374 4.334 3.960 -0.000 0.000 0.296 140 G HA3 0.374 4.334 3.960 -0.000 0.000 0.296 140 G C -1.435 173.231 174.900 -0.389 0.000 1.399 140 G CA -0.793 44.120 45.100 -0.312 0.000 0.833 140 G HN 0.652 nan 8.290 nan 0.000 0.565 141 W N 1.329 122.593 121.300 -0.059 0.000 3.067 141 W HA 0.389 5.049 4.660 -0.000 0.000 0.417 141 W C 1.131 177.622 176.519 -0.047 0.000 1.029 141 W CA -0.113 57.195 57.345 -0.062 0.000 1.992 141 W CB 0.799 30.221 29.460 -0.064 0.000 1.122 141 W HN 0.828 nan 8.180 nan 0.000 0.681 142 G N 1.247 110.111 108.800 0.108 0.000 2.631 142 G HA2 0.153 4.113 3.960 -0.000 0.000 0.271 142 G HA3 0.153 4.113 3.960 -0.000 0.000 0.271 142 G C 0.216 175.139 174.900 0.039 0.000 1.302 142 G CA -0.623 44.525 45.100 0.079 0.000 1.002 142 G HN 0.023 nan 8.290 nan 0.000 0.519 143 R N -1.204 119.320 120.500 0.041 0.000 2.640 143 R HA 0.112 4.452 4.340 -0.000 0.000 0.270 143 R C 1.462 177.726 176.300 -0.060 0.000 1.024 143 R CA 0.233 56.344 56.100 0.017 0.000 1.085 143 R CB 0.882 31.218 30.300 0.061 0.000 0.963 143 R HN 0.380 nan 8.270 nan 0.000 0.426 144 V N -0.192 119.614 119.914 -0.180 0.000 3.608 144 V HA 0.253 4.373 4.120 -0.000 0.000 0.269 144 V C 0.096 175.805 176.094 -0.640 0.000 1.245 144 V CA 0.668 62.707 62.300 -0.436 0.000 1.138 144 V CB -0.471 30.988 31.823 -0.607 0.000 0.841 144 V HN 0.431 nan 8.190 nan 0.000 0.451 148 K N 1.308 121.530 120.400 -0.297 0.000 3.274 148 K HA -0.187 4.133 4.320 -0.000 0.000 0.300 148 K C 0.491 177.069 176.600 -0.038 0.000 1.230 148 K CA 1.095 57.238 56.287 -0.240 0.000 0.884 148 K CB -1.200 31.082 32.500 -0.365 0.000 1.242 148 K HN 0.643 nan 8.250 nan 0.000 0.467 149 G N 0.232 109.076 108.800 0.074 0.000 2.828 149 G HA2 0.487 4.447 3.960 -0.000 0.000 0.244 149 G HA3 0.487 4.447 3.960 -0.000 0.000 0.244 149 G C -0.476 174.500 174.900 0.127 0.000 1.365 149 G CA -0.825 44.370 45.100 0.158 0.000 1.041 149 G HN -0.008 nan 8.290 nan 0.000 0.560 150 R N 0.063 120.660 120.500 0.160 0.000 2.543 150 R HA 0.255 4.595 4.340 -0.000 0.000 0.277 150 R C 0.147 176.483 176.300 0.060 0.000 1.074 150 R CA -0.045 56.115 56.100 0.100 0.000 1.076 150 R CB 0.889 31.255 30.300 0.110 0.000 0.993 150 R HN 0.369 nan 8.270 nan 0.000 0.459 151 S N 0.921 116.655 115.700 0.057 0.000 2.592 151 S HA 0.287 4.757 4.470 -0.000 0.000 0.271 151 S C 0.209 174.841 174.600 0.054 0.000 1.326 151 S CA -0.584 57.652 58.200 0.060 0.000 1.024 151 S CB 1.254 64.501 63.200 0.079 0.000 0.921 151 S HN 0.662 nan 8.310 nan 0.000 0.527 152 A N 1.844 124.703 122.820 0.065 0.000 2.407 152 A HA 0.437 4.757 4.320 -0.000 0.000 0.248 152 A C 0.945 178.625 177.584 0.159 0.000 1.082 152 A CA -0.342 51.731 52.037 0.059 0.000 0.785 152 A CB -0.014 18.983 19.000 -0.005 0.000 1.020 152 A HN 0.902 nan 8.150 nan 0.000 0.489 153 L N 1.707 122.993 121.223 0.105 0.000 2.200 153 L HA 0.079 4.419 4.340 -0.000 0.000 0.200 153 L C 0.166 177.140 176.870 0.174 0.000 1.072 153 L CA 0.535 55.441 54.840 0.111 0.000 0.787 153 L CB -0.237 41.849 42.059 0.044 0.000 0.957 153 L HN 0.452 nan 8.230 nan 0.000 0.459 154 V N 1.300 121.249 119.914 0.059 0.000 2.481 154 V HA 0.158 4.278 4.120 -0.000 0.000 0.286 154 V C 0.085 176.052 176.094 -0.211 0.000 1.042 154 V CA -0.899 61.346 62.300 -0.091 0.000 0.928 154 V CB 1.968 33.692 31.823 -0.165 0.000 0.986 154 V HN 0.043 nan 8.190 nan 0.000 0.462 155 L N 5.495 126.462 121.223 -0.426 0.000 2.601 155 L HA 0.092 4.432 4.340 -0.000 0.000 0.277 155 L C 0.188 176.769 176.870 -0.481 0.000 1.219 155 L CA 1.037 55.321 54.840 -0.927 0.000 0.915 155 L CB 0.086 41.637 42.059 -0.846 0.000 1.160 155 L HN 0.636 nan 8.230 nan 0.000 0.494 156 Q N 4.913 124.420 119.800 -0.489 0.000 2.257 156 Q HA 0.428 4.768 4.340 -0.000 0.000 0.262 156 Q C -1.193 174.656 176.000 -0.252 0.000 0.997 156 Q CA -0.345 55.288 55.803 -0.283 0.000 0.873 156 Q CB 2.106 30.689 28.738 -0.260 0.000 1.312 156 Q HN 0.717 nan 8.270 nan 0.000 0.450 157 Y N -0.498 119.616 120.300 -0.310 0.000 2.581 157 Y HA 0.826 5.376 4.550 -0.000 0.000 0.345 157 Y C -1.729 174.066 175.900 -0.175 0.000 1.036 157 Y CA -1.448 56.424 58.100 -0.380 0.000 1.042 157 Y CB 1.486 39.578 38.460 -0.613 0.000 1.289 157 Y HN 0.464 nan 8.280 nan 0.000 0.471 158 L N 2.716 123.922 121.223 -0.029 0.000 2.513 158 L HA 0.532 4.872 4.340 -0.000 0.000 0.261 158 L C -1.464 175.583 176.870 0.294 0.000 0.945 158 L CA -0.845 54.018 54.840 0.037 0.000 0.848 158 L CB 2.340 44.423 42.059 0.041 0.000 1.334 158 L HN 0.932 nan 8.230 nan 0.000 0.407 159 R N 3.723 124.451 120.500 0.380 0.000 2.265 159 R HA 0.719 5.059 4.340 -0.000 0.000 0.314 159 R C -1.316 175.140 176.300 0.260 0.000 1.053 159 R CA -0.322 56.023 56.100 0.407 0.000 0.931 159 R CB 0.946 31.489 30.300 0.405 0.000 1.024 159 R HN 0.633 nan 8.270 nan 0.000 0.457 160 V N 2.833 122.798 119.914 0.086 0.000 2.656 160 V HA 0.654 4.774 4.120 -0.000 0.000 0.307 160 V C -2.564 173.423 176.094 -0.178 0.000 1.051 160 V CA -2.477 59.769 62.300 -0.091 0.000 0.893 160 V CB 1.793 33.607 31.823 -0.014 0.000 0.999 160 V HN 0.711 nan 8.190 nan 0.000 0.426 161 P HA 0.365 nan 4.420 nan 0.000 0.286 161 P C -0.630 176.542 177.300 -0.212 0.000 1.261 161 P CA -0.530 62.416 63.100 -0.256 0.000 0.821 161 P CB 2.068 33.579 31.700 -0.314 0.000 1.013 162 L N 3.677 124.816 121.223 -0.139 0.000 2.426 162 L HA 0.165 4.505 4.340 -0.000 0.000 0.271 162 L C -0.569 176.201 176.870 -0.167 0.000 1.169 162 L CA 0.114 54.875 54.840 -0.130 0.000 0.836 162 L CB 0.483 42.456 42.059 -0.145 0.000 1.112 162 L HN 0.103 nan 8.230 nan 0.000 0.465 163 V N 4.127 123.928 119.914 -0.189 0.000 2.417 163 V HA 0.271 4.391 4.120 -0.000 0.000 0.291 163 V C -0.560 175.434 176.094 -0.166 0.000 1.024 163 V CA -0.920 61.217 62.300 -0.272 0.000 0.861 163 V CB 1.566 33.010 31.823 -0.633 0.000 0.985 163 V HN 0.951 nan 8.190 nan 0.000 0.436 164 D N 4.143 124.478 120.400 -0.108 0.000 2.449 164 D HA 0.037 4.677 4.640 -0.000 0.000 0.236 164 D C 1.128 177.393 176.300 -0.058 0.000 1.149 164 D CA -0.143 53.818 54.000 -0.065 0.000 0.878 164 D CB 0.826 41.602 40.800 -0.039 0.000 1.198 164 D HN 0.396 nan 8.370 nan 0.000 0.446 165 R N 2.263 122.745 120.500 -0.030 0.000 2.094 165 R HA -0.228 4.112 4.340 -0.000 0.000 0.239 165 R C 2.325 178.624 176.300 -0.002 0.000 1.137 165 R CA 1.634 57.728 56.100 -0.009 0.000 0.943 165 R CB -0.896 29.406 30.300 0.003 0.000 0.850 165 R HN 0.697 nan 8.270 nan 0.000 0.433 166 A N 0.794 123.612 122.820 -0.003 0.000 1.881 166 A HA -0.271 4.049 4.320 -0.000 0.000 0.219 166 A C 2.299 179.894 177.584 0.018 0.000 1.215 166 A CA 2.595 54.635 52.037 0.005 0.000 0.648 166 A CB -1.313 17.686 19.000 -0.001 0.000 0.832 166 A HN 0.406 nan 8.150 nan 0.000 0.455 167 T N -1.422 113.140 114.554 0.012 0.000 2.759 167 T HA -0.210 4.140 4.350 -0.000 0.000 0.269 167 T C 1.919 176.680 174.700 0.102 0.000 1.042 167 T CA 1.448 63.576 62.100 0.047 0.000 1.140 167 T CB -0.793 68.092 68.868 0.028 0.000 0.864 167 T HN 0.645 nan 8.240 nan 0.000 0.455 168 c N 0.867 119.492 118.600 0.042 0.000 2.476 168 c HA 0.048 4.618 4.570 -0.000 0.000 0.278 168 c C 2.493 176.658 174.090 0.124 0.000 1.274 168 c CA 0.285 56.678 56.329 0.106 0.000 1.713 168 c CB -1.395 41.127 42.510 0.020 0.000 2.039 168 c HN 0.392 nan 8.230 nan 0.000 0.484 169 L N 1.041 122.309 121.223 0.074 0.000 2.127 169 L HA -0.076 4.264 4.340 -0.000 0.000 0.211 169 L C 2.653 179.561 176.870 0.063 0.000 1.089 169 L CA 1.763 56.640 54.840 0.062 0.000 0.757 169 L CB -0.802 41.276 42.059 0.032 0.000 0.899 169 L HN 0.339 nan 8.230 nan 0.000 0.434 170 R N -1.176 119.364 120.500 0.068 0.000 2.275 170 R HA 0.018 4.358 4.340 -0.000 0.000 0.199 170 R C 2.134 178.479 176.300 0.076 0.000 0.989 170 R CA 0.905 57.039 56.100 0.057 0.000 1.016 170 R CB -0.180 30.149 30.300 0.049 0.000 0.918 170 R HN 0.488 nan 8.270 nan 0.000 0.473 171 S N -1.024 114.752 115.700 0.127 0.000 2.528 171 S HA 0.007 4.477 4.470 -0.000 0.000 0.219 171 S C 0.810 175.461 174.600 0.085 0.000 0.985 171 S CA 0.094 58.368 58.200 0.124 0.000 0.914 171 S CB 0.503 63.844 63.200 0.236 0.000 0.776 171 S HN 0.090 nan 8.310 nan 0.000 0.526 172 T N 0.664 115.276 114.554 0.097 0.000 2.900 172 T HA 0.397 4.747 4.350 -0.000 0.000 0.303 172 T C 0.278 174.986 174.700 0.013 0.000 1.142 172 T CA -0.176 61.983 62.100 0.099 0.000 1.007 172 T CB 2.011 71.035 68.868 0.261 0.000 1.156 172 T HN 0.160 nan 8.240 nan 0.000 0.490 173 K N 2.226 122.533 120.400 -0.155 0.000 2.426 173 K HA 0.332 4.652 4.320 -0.000 0.000 0.193 173 K C 0.162 176.589 176.600 -0.288 0.000 1.028 173 K CA -0.033 56.099 56.287 -0.258 0.000 1.047 173 K CB -0.935 31.337 32.500 -0.381 0.000 0.821 173 K HN 0.497 nan 8.250 nan 0.000 0.513 174 F N 1.920 121.919 119.950 0.082 0.000 2.370 174 F HA 0.401 4.928 4.527 -0.000 0.000 0.324 174 F C 1.095 176.935 175.800 0.067 0.000 1.116 174 F CA -0.852 57.193 58.000 0.074 0.000 1.123 174 F CB 0.864 39.939 39.000 0.125 0.000 1.238 174 F HN -0.142 nan 8.300 nan 0.000 0.536 175 T N 4.168 118.837 114.554 0.190 0.000 2.814 175 T HA 0.298 4.648 4.350 -0.000 0.000 0.297 175 T C 0.009 174.696 174.700 -0.023 0.000 0.956 175 T CA -0.127 61.925 62.100 -0.079 0.000 1.123 175 T CB 0.061 68.680 68.868 -0.416 0.000 0.902 175 T HN 0.139 nan 8.240 nan 0.000 0.528 176 I N 4.770 125.319 120.570 -0.036 0.000 2.347 176 I HA 0.267 4.437 4.170 -0.000 0.000 0.283 176 I C -0.047 176.053 176.117 -0.028 0.000 1.058 176 I CA -0.979 60.382 61.300 0.101 0.000 1.202 176 I CB -0.254 37.814 38.000 0.113 0.000 1.386 176 I HN 0.619 nan 8.210 nan 0.000 0.475 177 Y N 4.578 124.959 120.300 0.134 0.000 2.296 177 Y HA 0.120 4.670 4.550 -0.000 0.000 0.343 177 Y C 1.914 177.850 175.900 0.060 0.000 1.292 177 Y CA -0.020 58.121 58.100 0.068 0.000 1.490 177 Y CB 0.457 38.926 38.460 0.015 0.000 1.359 177 Y HN 0.415 nan 8.280 nan 0.000 0.599 178 N N 0.733 119.558 118.700 0.208 0.000 2.520 178 N HA -0.145 4.595 4.740 -0.000 0.000 0.185 178 N C 0.289 175.867 175.510 0.113 0.000 1.068 178 N CA 0.716 53.839 53.050 0.121 0.000 0.911 178 N CB -0.129 38.406 38.487 0.080 0.000 0.961 178 N HN 0.605 nan 8.380 nan 0.000 0.446 179 N N 0.303 119.082 118.700 0.131 0.000 2.314 179 N HA 0.131 4.871 4.740 -0.000 0.000 0.200 179 N C -0.026 175.603 175.510 0.199 0.000 1.135 179 N CA 0.278 53.402 53.050 0.123 0.000 0.835 179 N CB 0.493 39.010 38.487 0.050 0.000 0.989 179 N HN 0.302 nan 8.380 nan 0.000 0.478 180 M N 0.017 119.739 119.600 0.204 0.000 2.619 180 M HA 0.462 4.941 4.480 -0.000 0.000 0.297 180 M C -1.030 175.391 176.300 0.201 0.000 1.229 180 M CA -1.071 54.333 55.300 0.173 0.000 0.860 180 M CB 2.446 35.168 32.600 0.203 0.000 1.741 180 M HN -0.084 nan 8.290 nan 0.000 0.462 181 F N -0.955 119.029 119.950 0.058 0.000 2.629 181 F HA 0.856 5.383 4.527 0.000 0.000 0.316 181 F C -1.486 174.319 175.800 0.008 0.000 1.081 181 F CA -1.377 56.621 58.000 -0.003 0.000 0.954 181 F CB 1.012 39.973 39.000 -0.065 0.000 1.337 181 F HN 0.584 nan 8.300 nan 0.000 0.474 182 c N 2.400 121.142 118.600 0.237 0.000 2.382 182 c HA 0.944 5.514 4.570 -0.000 0.000 0.327 182 c C -0.455 173.718 174.090 0.138 0.000 1.250 182 c CA 0.139 56.519 56.329 0.086 0.000 1.707 182 c CB 0.031 42.508 42.510 -0.055 0.000 2.272 182 c HN 1.140 nan 8.230 nan 0.000 0.506 183 A N 4.674 127.584 122.820 0.150 0.000 2.456 183 A HA 0.720 5.040 4.320 -0.000 0.000 0.288 183 A C -1.169 176.473 177.584 0.097 0.000 1.042 183 A CA -0.354 51.717 52.037 0.057 0.000 0.738 183 A CB 0.392 19.408 19.000 0.026 0.000 1.266 183 A HN 0.672 nan 8.150 nan 0.000 0.407 184 F N 2.616 122.619 119.950 0.087 0.000 2.404 184 F HA 0.353 4.880 4.527 -0.000 0.000 0.345 184 F C 1.699 177.529 175.800 0.049 0.000 1.110 184 F CA -0.265 57.738 58.000 0.005 0.000 1.130 184 F CB 0.872 39.887 39.000 0.024 0.000 1.129 184 F HN 0.700 nan 8.300 nan 0.000 0.500 185 H N 1.855 121.166 119.070 0.402 0.000 2.422 185 H HA -0.126 4.430 4.556 -0.000 0.000 0.298 185 H C 1.791 177.193 175.328 0.124 0.000 1.098 185 H CA 1.750 57.962 56.048 0.273 0.000 1.315 185 H CB -0.022 29.890 29.762 0.250 0.000 1.382 185 H HN 0.644 nan 8.280 nan 0.000 0.523 186 E N 1.106 121.465 120.200 0.266 0.000 2.435 186 E HA 0.063 4.413 4.350 -0.000 0.000 0.195 186 E C 0.701 177.349 176.600 0.081 0.000 1.029 186 E CA 0.711 57.198 56.400 0.145 0.000 0.865 186 E CB 0.027 29.800 29.700 0.122 0.000 0.833 186 E HN 0.355 nan 8.360 nan 0.000 0.510 187 G N 1.853 110.712 108.800 0.099 0.000 3.399 187 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.685 187 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.685 187 G C -0.625 174.285 174.900 0.016 0.000 0.952 187 G CA -0.129 45.001 45.100 0.050 0.000 0.793 187 G HN 0.355 nan 8.290 nan 0.000 0.492 188 R N 0.506 120.997 120.500 -0.014 0.000 1.198 188 R HA 0.017 4.357 4.340 -0.000 0.000 0.414 188 R C -0.363 176.049 176.300 0.186 0.000 1.352 188 R CA 1.537 57.652 56.100 0.024 0.000 1.314 188 R CB -0.256 29.961 30.300 -0.138 0.000 3.677 188 R HN 1.312 nan 8.270 nan 0.000 0.487 189 D N -0.107 120.376 120.400 0.138 0.000 2.807 189 D HA 0.255 4.895 4.640 -0.000 0.000 0.279 189 D C -0.998 175.364 176.300 0.103 0.000 1.247 189 D CA -0.240 53.853 54.000 0.154 0.000 0.749 189 D CB 1.350 42.213 40.800 0.106 0.000 1.264 189 D HN 0.288 nan 8.370 nan 0.000 0.421 190 S N -0.318 115.450 115.700 0.113 0.000 2.655 190 S HA 0.682 5.152 4.470 -0.000 0.000 0.265 190 S C -0.176 174.445 174.600 0.035 0.000 1.240 190 S CA -0.356 57.888 58.200 0.073 0.000 0.986 190 S CB 1.155 64.403 63.200 0.081 0.000 0.985 190 S HN 0.579 nan 8.310 nan 0.000 0.562 191 c N -0.037 118.584 118.600 0.035 0.000 3.292 191 c HA 0.457 5.027 4.570 -0.000 0.000 0.369 191 c C -1.398 172.736 174.090 0.072 0.000 1.664 191 c CA -0.623 55.739 56.329 0.056 0.000 1.204 191 c CB 0.919 43.473 42.510 0.074 0.000 1.978 191 c HN 0.842 nan 8.230 nan 0.000 0.435 192 Q N 0.564 120.425 119.800 0.102 0.000 2.286 192 Q HA 0.424 4.764 4.340 -0.000 0.000 0.290 192 Q C 0.947 177.012 176.000 0.108 0.000 1.049 192 Q CA 2.134 58.007 55.803 0.116 0.000 0.923 192 Q CB 0.258 29.069 28.738 0.121 0.000 1.183 192 Q HN 1.464 nan 8.270 nan 0.000 0.383 193 G N 2.476 111.349 108.800 0.123 0.000 2.254 193 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.225 193 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.225 193 G C 0.542 175.497 174.900 0.090 0.000 1.003 193 G CA 0.158 45.326 45.100 0.114 0.000 0.622 193 G HN 0.623 nan 8.290 nan 0.000 0.507 194 D N 1.243 121.691 120.400 0.079 0.000 2.305 194 D HA 0.374 5.014 4.640 -0.000 0.000 0.206 194 D C 1.850 178.187 176.300 0.062 0.000 0.974 194 D CA 0.899 54.938 54.000 0.064 0.000 0.871 194 D CB -0.102 40.727 40.800 0.049 0.000 0.947 194 D HN 0.864 nan 8.370 nan 0.000 0.516 195 A N 0.082 122.943 122.820 0.068 0.000 2.587 195 A HA 0.341 4.661 4.320 -0.000 0.000 0.233 195 A C 1.633 179.223 177.584 0.011 0.000 1.049 195 A CA 1.135 53.209 52.037 0.061 0.000 0.754 195 A CB -0.079 18.983 19.000 0.104 0.000 0.977 195 A HN 0.399 nan 8.150 nan 0.000 0.509 196 G N 1.261 110.081 108.800 0.033 0.000 2.268 196 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.240 196 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.240 196 G C 1.105 176.058 174.900 0.089 0.000 1.010 196 G CA 0.568 45.688 45.100 0.033 0.000 0.618 196 G HN 2.093 nan 8.290 nan 0.000 0.516 197 G N 1.179 110.040 108.800 0.102 0.000 2.667 197 G HA2 0.559 4.519 3.960 -0.000 0.000 0.250 197 G HA3 0.559 4.519 3.960 -0.000 0.000 0.250 197 G C -1.793 173.223 174.900 0.194 0.000 1.212 197 G CA -0.026 45.158 45.100 0.139 0.000 0.874 197 G HN 0.433 nan 8.290 nan 0.000 0.561 198 P HA 0.174 nan 4.420 nan 0.000 0.282 198 P C -1.159 176.315 177.300 0.291 0.000 1.259 198 P CA -0.347 62.913 63.100 0.266 0.000 0.826 198 P CB 1.619 33.492 31.700 0.289 0.000 1.064 199 H N 1.958 121.157 119.070 0.216 0.000 2.708 199 H HA 0.447 5.003 4.556 -0.000 0.000 0.320 199 H C -1.237 174.186 175.328 0.158 0.000 0.991 199 H CA -0.659 55.493 56.048 0.174 0.000 1.243 199 H CB 1.159 31.015 29.762 0.156 0.000 1.446 199 H HN 0.235 nan 8.280 nan 0.000 0.502 200 V N 2.796 122.702 119.914 -0.013 0.000 2.960 200 V HA 0.674 4.794 4.120 -0.000 0.000 0.315 200 V C -0.402 175.662 176.094 -0.050 0.000 1.087 200 V CA -0.703 61.620 62.300 0.038 0.000 0.982 200 V CB 1.942 33.786 31.823 0.035 0.000 1.039 200 V HN 0.725 nan 8.190 nan 0.000 0.437 201 T N 2.598 117.149 114.554 -0.005 0.000 2.809 201 T HA 0.407 4.757 4.350 -0.000 0.000 0.284 201 T C -0.563 174.105 174.700 -0.052 0.000 0.992 201 T CA -0.162 61.909 62.100 -0.050 0.000 0.957 201 T CB 1.171 70.024 68.868 -0.025 0.000 0.942 201 T HN 0.967 nan 8.240 nan 0.000 0.439 202 E N 2.865 123.032 120.200 -0.055 0.000 2.194 202 E HA 0.396 4.746 4.350 -0.000 0.000 0.284 202 E C -1.018 175.567 176.600 -0.025 0.000 1.035 202 E CA -0.477 55.913 56.400 -0.017 0.000 0.836 202 E CB 0.588 30.303 29.700 0.025 0.000 1.070 202 E HN 0.306 nan 8.360 nan 0.000 0.401 203 V N 5.340 125.233 119.914 -0.035 0.000 2.304 203 V HA 0.098 4.218 4.120 -0.000 0.000 0.278 203 V C -0.035 176.069 176.094 0.017 0.000 1.018 203 V CA -0.540 61.729 62.300 -0.053 0.000 0.814 203 V CB 0.770 32.381 31.823 -0.353 0.000 1.021 203 V HN 0.947 nan 8.190 nan 0.000 0.440 204 E N 4.156 124.365 120.200 0.014 0.000 2.389 204 E HA -0.231 4.119 4.350 -0.000 0.000 0.243 204 E C 1.177 177.789 176.600 0.021 0.000 1.154 204 E CA 1.539 57.950 56.400 0.018 0.000 0.723 204 E CB -1.269 28.451 29.700 0.033 0.000 1.261 204 E HN 1.597 nan 8.360 nan 0.000 0.390 205 G N -1.604 107.207 108.800 0.018 0.000 2.199 205 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.254 205 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.254 205 G C 0.380 175.285 174.900 0.010 0.000 0.982 205 G CA 0.328 45.438 45.100 0.016 0.000 0.632 205 G HN 0.617 nan 8.290 nan 0.000 0.529 206 T N 1.702 116.260 114.554 0.007 0.000 2.770 206 T HA 0.611 4.961 4.350 -0.000 0.000 0.283 206 T C 0.095 174.727 174.700 -0.114 0.000 0.988 206 T CA 0.052 62.113 62.100 -0.064 0.000 0.957 206 T CB 1.695 70.541 68.868 -0.038 0.000 0.930 206 T HN 0.239 nan 8.240 nan 0.000 0.443 207 S N 2.853 118.389 115.700 -0.274 0.000 2.537 207 S HA 0.603 5.073 4.470 -0.000 0.000 0.275 207 S C -0.664 173.604 174.600 -0.555 0.000 1.272 207 S CA -0.506 57.489 58.200 -0.341 0.000 1.050 207 S CB 0.122 63.007 63.200 -0.526 0.000 0.961 207 S HN 0.477 nan 8.310 nan 0.000 0.496 208 F N 1.590 121.366 119.950 -0.290 0.000 2.532 208 F HA 0.455 4.982 4.527 -0.000 0.000 0.321 208 F C -0.125 175.614 175.800 -0.102 0.000 1.089 208 F CA -1.084 56.816 58.000 -0.167 0.000 0.926 208 F CB 1.145 40.123 39.000 -0.037 0.000 1.168 208 F HN 0.317 nan 8.300 nan 0.000 0.459 209 L N 2.694 123.981 121.223 0.107 0.000 2.369 209 L HA 0.278 4.618 4.340 -0.000 0.000 0.279 209 L C 0.898 177.905 176.870 0.228 0.000 1.108 209 L CA 0.621 55.538 54.840 0.128 0.000 0.852 209 L CB 0.320 42.444 42.059 0.108 0.000 1.169 209 L HN 0.839 nan 8.230 nan 0.000 0.452 210 T N 0.661 115.380 114.554 0.275 0.000 2.971 210 T HA 0.575 4.925 4.350 -0.000 0.000 0.252 210 T C 0.588 175.481 174.700 0.322 0.000 1.022 210 T CA 0.185 62.441 62.100 0.260 0.000 0.980 210 T CB 0.331 69.328 68.868 0.214 0.000 1.044 210 T HN 0.724 nan 8.240 nan 0.000 0.501 211 G N 0.742 109.797 108.800 0.426 0.000 2.608 211 G HA2 0.580 4.540 3.960 -0.000 0.000 0.291 211 G HA3 0.580 4.540 3.960 -0.000 0.000 0.291 211 G C -2.071 173.051 174.900 0.370 0.000 1.425 211 G CA -0.840 44.533 45.100 0.455 0.000 0.787 211 G HN 0.159 nan 8.290 nan 0.000 0.484 212 I N 1.009 121.755 120.570 0.293 0.000 2.436 212 I HA 0.368 4.538 4.170 -0.000 0.000 0.289 212 I C 0.274 176.527 176.117 0.227 0.000 1.010 212 I CA -0.837 60.609 61.300 0.244 0.000 1.098 212 I CB 1.539 39.634 38.000 0.158 0.000 1.266 212 I HN 0.399 nan 8.210 nan 0.000 0.434 213 I N 4.394 125.104 120.570 0.234 0.000 2.668 213 I HA -0.057 4.113 4.170 -0.000 0.000 0.285 213 I C 1.231 177.329 176.117 -0.032 0.000 1.168 213 I CA 0.826 62.149 61.300 0.039 0.000 1.424 213 I CB 0.648 38.712 38.000 0.108 0.000 1.377 213 I HN 0.723 nan 8.210 nan 0.000 0.560 214 S N 7.217 122.798 115.700 -0.199 0.000 3.393 214 S HA 0.320 4.790 4.470 -0.000 0.000 0.209 214 S C -0.378 174.271 174.600 0.081 0.000 0.897 214 S CA -0.374 57.871 58.200 0.076 0.000 0.825 214 S CB 0.497 63.792 63.200 0.159 0.000 0.898 214 S HN 0.749 nan 8.310 nan 0.000 0.615 215 W N 0.351 121.426 121.300 -0.376 0.000 3.069 215 W HA 0.694 5.354 4.660 0.000 0.000 0.390 215 W C -0.256 176.037 176.519 -0.376 0.000 1.130 215 W CA -0.383 56.670 57.345 -0.487 0.000 1.138 215 W CB 0.302 29.207 29.460 -0.925 0.000 1.497 215 W HN 0.670 nan 8.180 nan 0.000 0.600 216 G N 0.000 108.765 108.800 -0.059 0.000 2.342 216 G HA2 0.393 4.353 3.960 -0.000 0.000 0.297 216 G HA3 0.393 4.353 3.960 -0.000 0.000 0.297 216 G C -2.022 172.918 174.900 0.067 0.000 1.313 216 G CA -0.876 44.115 45.100 -0.180 0.000 0.830 216 G HN 0.515 nan 8.290 nan 0.000 0.506 220 c N 1.645 120.052 118.600 -0.321 0.000 3.471 220 c HA 0.636 5.206 4.570 -0.000 0.000 0.191 220 c C -1.014 173.026 174.090 -0.084 0.000 1.480 220 c CA -0.513 55.752 56.329 -0.106 0.000 1.281 220 c CB -0.784 41.747 42.510 0.034 0.000 1.898 220 c HN 0.381 nan 8.230 nan 0.000 0.533 221 M N 0.717 120.274 119.600 -0.073 0.000 2.781 221 M HA 0.134 4.614 4.480 -0.000 0.000 0.242 221 M C -0.899 175.352 176.300 -0.082 0.000 0.828 221 M CA -0.696 54.557 55.300 -0.078 0.000 0.850 221 M CB 0.761 33.298 32.600 -0.105 0.000 1.708 221 M HN 0.431 nan 8.290 nan 0.000 0.597 222 K N 0.664 121.033 120.400 -0.052 0.000 2.484 222 K HA 0.353 4.673 4.320 -0.000 0.000 0.280 222 K C 1.142 177.686 176.600 -0.093 0.000 1.013 222 K CA 2.016 58.277 56.287 -0.044 0.000 1.029 222 K CB 0.235 32.728 32.500 -0.011 0.000 0.902 222 K HN 0.997 nan 8.250 nan 0.000 0.481 223 G N 2.826 111.545 108.800 -0.134 0.000 2.162 223 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.260 223 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.260 223 G C -0.399 174.257 174.900 -0.407 0.000 0.976 223 G CA 0.273 45.258 45.100 -0.192 0.000 0.655 223 G HN 0.530 nan 8.290 nan 0.000 0.533 224 K N -0.619 119.465 120.400 -0.527 0.000 2.375 224 K HA 0.722 5.042 4.320 -0.000 0.000 0.249 224 K C -0.925 175.252 176.600 -0.705 0.000 0.942 224 K CA -0.677 55.302 56.287 -0.513 0.000 0.806 224 K CB 1.846 34.215 32.500 -0.218 0.000 1.227 224 K HN 0.174 nan 8.250 nan 0.000 0.430 225 Y N -1.241 119.031 120.300 -0.045 0.000 2.570 225 Y HA 0.489 5.039 4.550 0.000 0.000 0.345 225 Y C 0.970 176.777 175.900 -0.156 0.000 1.014 225 Y CA -1.177 56.884 58.100 -0.066 0.000 1.063 225 Y CB 1.465 39.891 38.460 -0.056 0.000 1.272 225 Y HN 0.683 nan 8.280 nan 0.000 0.477 226 G N 1.809 110.651 108.800 0.071 0.000 2.432 226 G HA2 0.475 4.435 3.960 -0.000 0.000 0.257 226 G HA3 0.475 4.435 3.960 -0.000 0.000 0.257 226 G C -0.792 173.895 174.900 -0.357 0.000 1.238 226 G CA -0.363 44.631 45.100 -0.177 0.000 0.838 226 G HN 0.361 nan 8.290 nan 0.000 0.547 227 I N 1.401 121.457 120.570 -0.856 0.000 2.377 227 I HA 0.386 4.556 4.170 -0.000 0.000 0.293 227 I C -0.834 174.681 176.117 -1.003 0.000 0.987 227 I CA -1.153 59.589 61.300 -0.929 0.000 1.185 227 I CB 1.114 38.100 38.000 -1.690 0.000 1.341 227 I HN 0.352 nan 8.210 nan 0.000 0.455 228 Y N 2.463 122.322 120.300 -0.734 0.000 2.524 228 Y HA 0.414 4.964 4.550 0.000 0.000 0.344 228 Y C 0.752 176.335 175.900 -0.529 0.000 1.012 228 Y CA -0.955 56.697 58.100 -0.747 0.000 1.068 228 Y CB 1.516 39.151 38.460 -1.374 0.000 1.249 228 Y HN 0.397 nan 8.280 nan 0.000 0.468 229 T N 2.352 116.866 114.554 -0.067 0.000 2.814 229 T HA 0.115 4.465 4.350 -0.000 0.000 0.297 229 T C -0.083 174.747 174.700 0.217 0.000 0.956 229 T CA -0.651 61.504 62.100 0.093 0.000 1.123 229 T CB 0.145 69.068 68.868 0.092 0.000 0.902 229 T HN 0.357 nan 8.240 nan 0.000 0.528 230 K N 3.837 124.438 120.400 0.335 0.000 2.278 230 K HA 0.183 4.503 4.320 -0.000 0.000 0.289 230 K C 1.031 177.857 176.600 0.376 0.000 1.080 230 K CA -0.318 56.228 56.287 0.432 0.000 0.934 230 K CB 0.113 32.807 32.500 0.324 0.000 1.093 230 K HN 0.368 nan 8.250 nan 0.000 0.459 231 V N 2.882 123.011 119.914 0.359 0.000 2.490 231 V HA -0.290 3.830 4.120 -0.000 0.000 0.250 231 V C 2.234 178.474 176.094 0.244 0.000 1.061 231 V CA 2.196 64.704 62.300 0.347 0.000 1.064 231 V CB -0.473 31.525 31.823 0.292 0.000 0.670 231 V HN 0.947 nan 8.190 nan 0.000 0.461 232 S N 1.068 116.846 115.700 0.130 0.000 2.387 232 S HA -0.277 4.193 4.470 -0.000 0.000 0.230 232 S C 1.930 176.519 174.600 -0.019 0.000 1.035 232 S CA 1.337 59.561 58.200 0.040 0.000 1.014 232 S CB -0.551 62.632 63.200 -0.028 0.000 0.836 232 S HN 0.611 nan 8.310 nan 0.000 0.466 233 R N -0.084 120.346 120.500 -0.116 0.000 2.285 233 R HA 0.040 4.380 4.340 -0.000 0.000 0.213 233 R C 0.622 176.571 176.300 -0.586 0.000 1.068 233 R CA 0.966 56.830 56.100 -0.394 0.000 1.004 233 R CB -0.470 29.457 30.300 -0.620 0.000 0.873 233 R HN 0.649 nan 8.270 nan 0.000 0.467 234 Y N -0.691 119.666 120.300 0.095 0.000 2.527 234 Y HA 0.042 4.592 4.550 0.000 0.000 0.247 234 Y C 2.039 178.118 175.900 0.299 0.000 1.138 234 Y CA -0.470 57.740 58.100 0.183 0.000 1.228 234 Y CB 0.040 38.586 38.460 0.143 0.000 1.252 234 Y HN -0.207 nan 8.280 nan 0.000 0.531 235 V N -1.457 118.625 119.914 0.279 0.000 2.332 235 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 235 V C 1.860 178.075 176.094 0.202 0.000 1.055 235 V CA 2.307 64.743 62.300 0.226 0.000 1.038 235 V CB -0.410 31.500 31.823 0.145 0.000 0.651 235 V HN 0.295 nan 8.190 nan 0.000 0.450 236 N N -0.199 118.616 118.700 0.193 0.000 2.120 236 N HA -0.188 4.552 4.740 -0.000 0.000 0.188 236 N C 1.345 176.987 175.510 0.220 0.000 1.024 236 N CA 2.101 55.250 53.050 0.165 0.000 0.852 236 N CB -0.690 37.882 38.487 0.142 0.000 1.003 236 N HN 0.861 nan 8.380 nan 0.000 0.424 237 W N 1.839 123.216 121.300 0.128 0.000 2.358 237 W HA 0.042 4.702 4.660 -0.000 0.000 0.303 237 W C 1.888 178.447 176.519 0.066 0.000 1.208 237 W CA 0.920 58.351 57.345 0.144 0.000 1.274 237 W CB -0.402 29.242 29.460 0.306 0.000 1.138 237 W HN -0.064 nan 8.180 nan 0.000 0.515 238 I N 1.032 121.676 120.570 0.124 0.000 2.142 238 I HA -0.358 3.812 4.170 -0.000 0.000 0.240 238 I C 2.530 178.491 176.117 -0.261 0.000 1.078 238 I CA 1.446 62.628 61.300 -0.197 0.000 1.343 238 I CB -0.679 37.357 38.000 0.059 0.000 1.046 238 I HN -0.123 nan 8.210 nan 0.000 0.405 239 K N 0.418 120.757 120.400 -0.101 0.000 2.063 239 K HA -0.209 4.111 4.320 -0.000 0.000 0.208 239 K C 1.993 178.487 176.600 -0.177 0.000 1.048 239 K CA 1.199 57.418 56.287 -0.113 0.000 0.928 239 K CB -0.486 31.998 32.500 -0.028 0.000 0.713 239 K HN 0.314 nan 8.250 nan 0.000 0.442 240 E N 1.477 121.581 120.200 -0.161 0.000 2.051 240 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 240 E C 1.693 178.111 176.600 -0.303 0.000 0.991 240 E CA 1.250 57.549 56.400 -0.168 0.000 0.799 240 E CB 0.220 29.870 29.700 -0.083 0.000 0.748 240 E HN 0.061 nan 8.360 nan 0.000 0.449 241 K N -0.116 119.981 120.400 -0.506 0.000 2.155 241 K HA -0.048 4.272 4.320 -0.000 0.000 0.203 241 K C 2.114 178.105 176.600 -1.015 0.000 1.052 241 K CA 1.583 57.447 56.287 -0.705 0.000 0.948 241 K CB -0.428 31.486 32.500 -0.977 0.000 0.728 241 K HN 0.315 nan 8.250 nan 0.000 0.448 242 T N -1.934 112.018 114.554 -1.003 0.000 3.086 242 T HA 0.121 4.471 4.350 -0.000 0.000 0.250 242 T C 0.731 175.101 174.700 -0.550 0.000 1.074 242 T CA -0.294 61.034 62.100 -1.286 0.000 0.988 242 T CB 0.251 68.566 68.868 -0.922 0.000 0.988 242 T HN -0.070 nan 8.240 nan 0.000 0.530 243 K N 1.420 121.623 120.400 -0.328 0.000 2.472 243 K HA 0.128 4.448 4.320 -0.000 0.000 0.280 243 K C 0.543 177.125 176.600 -0.030 0.000 1.028 243 K CA -0.046 56.162 56.287 -0.132 0.000 1.045 243 K CB 0.318 32.757 32.500 -0.101 0.000 0.902 243 K HN 0.329 nan 8.250 nan 0.000 0.478 244 L N 2.973 124.214 121.223 0.030 0.000 2.463 244 L HA -0.002 4.338 4.340 -0.000 0.000 0.219 244 L C 1.428 178.327 176.870 0.048 0.000 1.088 244 L CA 0.021 54.911 54.840 0.084 0.000 0.849 244 L CB -0.128 41.993 42.059 0.103 0.000 1.012 244 L HN 0.785 nan 8.230 nan 0.000 0.468 245 T N 0.000 114.568 114.554 0.023 0.000 3.816 245 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 245 T CA 0.000 62.109 62.100 0.016 0.000 1.349 245 T CB 0.000 68.872 68.868 0.006 0.000 0.612 245 T HN 0.000 nan 8.240 nan 0.000 0.658