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 2dtg_1_C DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQSGPE LVKPGALVKI ScKASGYTFT NYDIHWVKQR PGQGLEWIGW DATA SEQUENCE IYPGDGSTKY NEKFKGKATL TADKSSSTAY MHLSSLTSEK SAVYFcAREW DATA SEQUENCE AYWGQGTLVT VSAAKTTAPS VYPLAPGSAA QTNSMVTLGc LVKGYFPEPV DATA SEQUENCE TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSTWPS ETVTcNVAHP DATA SEQUENCE ASSTKVDKKI VPRDC 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.899 176.000 -0.169 0.000 1.003 1 Q CA 0.000 55.738 55.803 -0.109 0.000 1.022 1 Q CB 0.000 28.695 28.738 -0.072 0.000 1.108 2 V N 2.453 122.180 119.914 -0.313 0.000 2.223 2 V HA 0.275 4.395 4.120 -0.000 0.000 0.249 2 V C 0.467 176.364 176.094 -0.328 0.000 1.233 2 V CA -0.239 61.811 62.300 -0.416 0.000 1.131 2 V CB -0.204 31.066 31.823 -0.922 0.000 1.298 2 V HN 0.053 nan 8.190 nan 0.000 0.498 3 Q N 4.386 124.088 119.800 -0.163 0.000 2.331 3 Q HA 0.494 4.833 4.340 -0.000 0.000 0.257 3 Q C -0.838 175.122 176.000 -0.067 0.000 0.957 3 Q CA -0.657 55.093 55.803 -0.089 0.000 0.923 3 Q CB 2.710 31.416 28.738 -0.053 0.000 1.212 3 Q HN 0.547 nan 8.270 nan 0.000 0.443 4 L N 3.330 124.530 121.223 -0.039 0.000 2.283 4 L HA 0.342 4.682 4.340 -0.000 0.000 0.281 4 L C -0.804 176.069 176.870 0.005 0.000 1.033 4 L CA -0.088 54.731 54.840 -0.036 0.000 0.848 4 L CB 1.348 43.374 42.059 -0.055 0.000 1.226 4 L HN 0.813 nan 8.230 nan 0.000 0.429 5 Q N 3.017 122.819 119.800 0.002 0.000 2.271 5 Q HA 0.279 4.619 4.340 -0.000 0.000 0.258 5 Q C -0.307 175.726 176.000 0.056 0.000 0.936 5 Q CA -0.330 55.496 55.803 0.038 0.000 0.909 5 Q CB 2.369 31.127 28.738 0.033 0.000 1.253 5 Q HN 0.762 nan 8.270 nan 0.000 0.440 6 Q N 0.989 120.848 119.800 0.098 0.000 1.900 6 Q HA 0.252 4.592 4.340 -0.000 0.000 0.322 6 Q C -0.752 175.326 176.000 0.130 0.000 0.959 6 Q CA 0.236 56.124 55.803 0.141 0.000 0.866 6 Q CB 0.448 29.301 28.738 0.192 0.000 1.196 6 Q HN 0.770 nan 8.270 nan 0.000 0.458 7 S N -1.257 114.519 115.700 0.127 0.000 2.964 7 S HA 0.022 4.492 4.470 -0.000 0.000 0.829 7 S C -0.539 174.125 174.600 0.107 0.000 0.843 7 S CA 0.075 58.337 58.200 0.103 0.000 1.458 7 S CB -0.996 62.255 63.200 0.087 0.000 1.044 7 S HN 0.678 nan 8.310 nan 0.000 0.490 8 G N 4.217 113.069 108.800 0.087 0.000 2.827 8 G HA2 0.747 4.707 3.960 -0.000 0.000 0.296 8 G HA3 0.747 4.707 3.960 -0.000 0.000 0.296 8 G C -3.507 171.417 174.900 0.040 0.000 1.362 8 G CA -0.902 44.240 45.100 0.070 0.000 0.809 8 G HN 0.444 nan 8.290 nan 0.000 0.522 9 P HA 0.197 nan 4.420 nan 0.000 0.273 9 P C 0.510 177.813 177.300 0.004 0.000 1.319 9 P CA -0.110 62.992 63.100 0.004 0.000 0.885 9 P CB 1.015 32.704 31.700 -0.018 0.000 1.015 10 E N 2.571 122.783 120.200 0.020 0.000 2.077 10 E HA -0.096 4.254 4.350 -0.000 0.000 0.193 10 E C 0.622 177.240 176.600 0.031 0.000 0.989 10 E CA 1.026 57.444 56.400 0.029 0.000 0.800 10 E CB -0.178 29.543 29.700 0.035 0.000 0.746 10 E HN 0.272 nan 8.360 nan 0.000 0.452 11 L N 1.178 122.418 121.223 0.028 0.000 2.307 11 L HA 0.398 4.738 4.340 -0.000 0.000 0.284 11 L C -0.720 176.164 176.870 0.023 0.000 1.023 11 L CA -0.926 53.937 54.840 0.038 0.000 0.810 11 L CB 1.684 43.771 42.059 0.046 0.000 1.231 11 L HN -0.238 nan 8.230 nan 0.000 0.423 12 V N 4.168 124.098 119.914 0.028 0.000 3.048 12 V HA 0.431 4.551 4.120 -0.000 0.000 0.303 12 V C -0.613 175.490 176.094 0.015 0.000 1.214 12 V CA -1.251 61.053 62.300 0.006 0.000 0.984 12 V CB 2.435 34.246 31.823 -0.020 0.000 1.054 12 V HN 0.750 nan 8.190 nan 0.000 0.430 13 K N 2.108 122.507 120.400 -0.003 0.000 2.098 13 K HA 0.654 4.973 4.320 -0.000 0.000 0.257 13 K C -2.859 173.733 176.600 -0.012 0.000 0.999 13 K CA -1.783 54.500 56.287 -0.006 0.000 0.924 13 K CB 0.677 33.163 32.500 -0.024 0.000 1.028 13 K HN 0.278 nan 8.250 nan 0.000 0.466 14 P HA -0.122 nan 4.420 nan 0.000 0.264 14 P C 0.822 178.108 177.300 -0.024 0.000 1.179 14 P CA 1.529 64.622 63.100 -0.011 0.000 0.763 14 P CB 0.406 32.101 31.700 -0.008 0.000 0.806 15 G N 2.257 111.039 108.800 -0.029 0.000 2.779 15 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.230 15 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.230 15 G C 0.530 175.401 174.900 -0.049 0.000 1.243 15 G CA 0.176 45.253 45.100 -0.037 0.000 0.769 15 G HN 0.887 nan 8.290 nan 0.000 0.516 16 A N 1.419 124.211 122.820 -0.046 0.000 2.540 16 A HA 0.501 4.820 4.320 -0.000 0.000 0.264 16 A C 0.816 178.351 177.584 -0.081 0.000 1.080 16 A CA 1.019 53.022 52.037 -0.056 0.000 0.776 16 A CB -0.472 18.502 19.000 -0.044 0.000 1.011 16 A HN 1.985 nan 8.150 nan 0.000 0.514 17 L N 2.768 123.926 121.223 -0.108 0.000 2.456 17 L HA 0.847 5.186 4.340 -0.000 0.000 0.257 17 L C 0.120 176.885 176.870 -0.176 0.000 1.162 17 L CA -0.532 54.202 54.840 -0.177 0.000 0.808 17 L CB 0.947 42.857 42.059 -0.248 0.000 1.136 17 L HN 0.797 nan 8.230 nan 0.000 0.466 18 V N 0.336 120.113 119.914 -0.229 0.000 3.147 18 V HA 0.619 4.739 4.120 -0.000 0.000 0.306 18 V C -1.258 174.703 176.094 -0.222 0.000 1.209 18 V CA -0.791 61.398 62.300 -0.186 0.000 1.023 18 V CB 2.337 34.074 31.823 -0.144 0.000 1.059 18 V HN 0.916 nan 8.190 nan 0.000 0.435 19 K N 4.632 124.944 120.400 -0.147 0.000 2.616 19 K HA 0.566 4.886 4.320 -0.000 0.000 0.241 19 K C -1.122 175.459 176.600 -0.032 0.000 0.961 19 K CA -0.526 55.695 56.287 -0.110 0.000 0.942 19 K CB 1.381 33.841 32.500 -0.067 0.000 1.153 19 K HN 0.690 nan 8.250 nan 0.000 0.452 20 I N 1.315 121.833 120.570 -0.086 0.000 2.638 20 I HA 0.112 4.282 4.170 -0.000 0.000 0.286 20 I C 0.807 177.027 176.117 0.172 0.000 1.088 20 I CA -0.159 61.150 61.300 0.014 0.000 1.397 20 I CB 1.045 39.023 38.000 -0.037 0.000 1.414 20 I HN 0.402 nan 8.210 nan 0.000 0.566 21 S N 3.862 119.719 115.700 0.262 0.000 2.690 21 S HA 0.718 5.188 4.470 -0.000 0.000 0.291 21 S C -0.561 174.199 174.600 0.266 0.000 1.138 21 S CA -0.766 57.572 58.200 0.231 0.000 1.013 21 S CB 1.745 65.093 63.200 0.246 0.000 1.053 21 S HN 0.875 nan 8.310 nan 0.000 0.539 22 c N 2.082 120.766 118.600 0.140 0.000 2.679 22 c HA 0.618 5.188 4.570 -0.000 0.000 0.354 22 c C -0.618 173.466 174.090 -0.011 0.000 1.067 22 c CA -0.616 55.791 56.329 0.131 0.000 1.317 22 c CB -0.078 42.547 42.510 0.191 0.000 1.843 22 c HN 1.115 nan 8.230 nan 0.000 0.459 23 K N 4.291 124.678 120.400 -0.022 0.000 2.234 23 K HA 0.685 5.005 4.320 -0.000 0.000 0.282 23 K C 0.802 177.324 176.600 -0.129 0.000 1.039 23 K CA 0.436 56.688 56.287 -0.059 0.000 0.928 23 K CB 1.390 33.879 32.500 -0.019 0.000 1.039 23 K HN 0.786 nan 8.250 nan 0.000 0.470 24 A N 3.390 126.058 122.820 -0.252 0.000 2.582 24 A HA 0.178 4.498 4.320 -0.000 0.000 0.183 24 A C 0.092 177.537 177.584 -0.232 0.000 1.414 24 A CA 1.057 52.858 52.037 -0.394 0.000 0.708 24 A CB -1.034 17.407 19.000 -0.931 0.000 1.020 24 A HN 1.617 nan 8.150 nan 0.000 0.517 25 S N -3.457 112.074 115.700 -0.282 0.000 2.913 25 S HA 0.392 4.861 4.470 -0.000 0.000 0.856 25 S C 1.137 175.642 174.600 -0.160 0.000 0.913 25 S CA 0.861 58.954 58.200 -0.178 0.000 1.428 25 S CB -1.325 61.813 63.200 -0.102 0.000 1.022 25 S HN 2.932 nan 8.310 nan 0.000 0.260 26 G N 3.299 112.008 108.800 -0.150 0.000 2.659 26 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.212 26 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.212 26 G C 0.069 174.915 174.900 -0.091 0.000 1.226 26 G CA 0.439 45.471 45.100 -0.113 0.000 0.739 26 G HN 2.466 nan 8.290 nan 0.000 0.528 27 Y N 1.556 121.740 120.300 -0.195 0.000 2.387 27 Y HA 0.726 5.276 4.550 -0.000 0.000 0.336 27 Y C 0.491 176.378 175.900 -0.021 0.000 1.067 27 Y CA -0.367 57.629 58.100 -0.173 0.000 1.114 27 Y CB 1.495 39.727 38.460 -0.379 0.000 1.208 27 Y HN 0.529 nan 8.280 nan 0.000 0.458 28 T N 5.247 119.842 114.554 0.069 0.000 2.736 28 T HA -0.049 4.301 4.350 -0.000 0.000 0.275 28 T C 0.480 175.287 174.700 0.178 0.000 0.962 28 T CA -0.035 62.117 62.100 0.088 0.000 1.214 28 T CB -1.071 67.926 68.868 0.216 0.000 0.904 28 T HN 0.798 nan 8.240 nan 0.000 0.529 29 F N 4.494 124.252 119.950 -0.319 0.000 2.613 29 F HA -0.040 4.486 4.527 -0.000 0.000 0.290 29 F C 0.374 176.283 175.800 0.182 0.000 1.237 29 F CA -0.089 57.826 58.000 -0.141 0.000 1.494 29 F CB -0.106 38.785 39.000 -0.182 0.000 1.123 29 F HN 0.606 nan 8.300 nan 0.000 0.625 30 T N -1.015 113.827 114.554 0.479 0.000 2.993 30 T HA 0.202 4.551 4.350 -0.000 0.000 0.312 30 T C -0.286 174.555 174.700 0.234 0.000 1.115 30 T CA -0.674 61.603 62.100 0.295 0.000 1.027 30 T CB 1.636 70.535 68.868 0.053 0.000 1.116 30 T HN 0.127 nan 8.240 nan 0.000 0.464 31 N N 0.454 119.426 118.700 0.453 0.000 2.990 31 N HA -0.174 4.566 4.740 -0.000 0.000 0.247 31 N C -1.678 173.547 175.510 -0.475 0.000 1.096 31 N CA 0.715 53.757 53.050 -0.015 0.000 0.797 31 N CB -1.495 36.845 38.487 -0.244 0.000 1.114 31 N HN 0.680 nan 8.380 nan 0.000 0.549 32 Y N 0.234 120.713 120.300 0.298 0.000 2.332 32 Y HA 0.339 4.889 4.550 -0.000 0.000 0.325 32 Y C -0.613 175.334 175.900 0.079 0.000 1.054 32 Y CA -1.347 56.805 58.100 0.086 0.000 1.119 32 Y CB 1.106 39.604 38.460 0.063 0.000 1.168 32 Y HN 0.010 nan 8.280 nan 0.000 0.439 33 D N 3.732 124.134 120.400 0.003 0.000 2.308 33 D HA 0.248 4.888 4.640 -0.000 0.000 0.251 33 D C -0.383 175.830 176.300 -0.145 0.000 1.127 33 D CA 0.005 53.931 54.000 -0.123 0.000 0.876 33 D CB 2.246 42.762 40.800 -0.473 0.000 1.176 33 D HN 0.533 nan 8.370 nan 0.000 0.446 34 I N 2.278 122.805 120.570 -0.072 0.000 2.362 34 I HA 0.163 4.333 4.170 -0.000 0.000 0.289 34 I C -0.613 175.386 176.117 -0.196 0.000 0.994 34 I CA -0.351 60.847 61.300 -0.170 0.000 1.158 34 I CB 0.850 38.801 38.000 -0.081 0.000 1.315 34 I HN 0.252 nan 8.210 nan 0.000 0.451 35 H N 4.972 123.827 119.070 -0.358 0.000 2.502 35 H HA 0.324 4.879 4.556 -0.000 0.000 0.338 35 H C -1.567 173.639 175.328 -0.203 0.000 1.155 35 H CA -0.177 55.802 56.048 -0.115 0.000 1.237 35 H CB 1.319 30.848 29.762 -0.388 0.000 1.534 35 H HN 0.610 nan 8.280 nan 0.000 0.523 36 W N 1.727 123.128 121.300 0.167 0.000 2.600 36 W HA 0.376 5.036 4.660 -0.000 0.000 0.325 36 W C -0.529 176.124 176.519 0.224 0.000 1.034 36 W CA -0.703 56.752 57.345 0.182 0.000 1.226 36 W CB 1.575 31.121 29.460 0.144 0.000 1.379 36 W HN 0.309 nan 8.180 nan 0.000 0.466 37 V N 1.386 121.655 119.914 0.592 0.000 2.581 37 V HA 0.720 4.840 4.120 -0.000 0.000 0.303 37 V C -0.744 175.589 176.094 0.399 0.000 1.041 37 V CA -1.397 61.227 62.300 0.540 0.000 0.907 37 V CB 1.742 33.997 31.823 0.720 0.000 0.994 37 V HN 0.472 nan 8.190 nan 0.000 0.442 38 K N 3.572 124.084 120.400 0.187 0.000 2.464 38 K HA 0.451 4.771 4.320 -0.000 0.000 0.252 38 K C -0.471 176.079 176.600 -0.083 0.000 1.000 38 K CA -0.297 55.877 56.287 -0.189 0.000 0.951 38 K CB 1.354 33.701 32.500 -0.256 0.000 1.183 38 K HN 0.950 nan 8.250 nan 0.000 0.445 39 Q N 4.550 124.306 119.800 -0.073 0.000 2.241 39 Q HA 0.297 4.636 4.340 -0.000 0.000 0.254 39 Q C -0.210 175.772 176.000 -0.031 0.000 0.917 39 Q CA -0.812 55.010 55.803 0.032 0.000 0.919 39 Q CB 0.853 29.695 28.738 0.172 0.000 1.237 39 Q HN 0.590 nan 8.270 nan 0.000 0.434 40 R N 3.141 123.648 120.500 0.011 0.000 3.160 40 R HA 0.063 4.402 4.340 -0.000 0.000 0.266 40 R C -1.664 174.651 176.300 0.025 0.000 1.167 40 R CA -0.840 55.267 56.100 0.012 0.000 1.124 40 R CB -0.646 29.670 30.300 0.027 0.000 1.034 40 R HN 0.631 nan 8.270 nan 0.000 0.536 41 P HA -0.017 nan 4.420 nan 0.000 0.209 41 P C 0.504 177.828 177.300 0.041 0.000 1.201 41 P CA 1.140 64.261 63.100 0.035 0.000 0.911 41 P CB 0.020 31.736 31.700 0.027 0.000 0.758 42 G N 0.605 109.424 108.800 0.033 0.000 4.649 42 G HA2 0.343 4.302 3.960 -0.000 0.000 0.312 42 G HA3 0.343 4.302 3.960 -0.000 0.000 0.312 42 G C 0.055 174.973 174.900 0.030 0.000 1.403 42 G CA -0.094 45.025 45.100 0.032 0.000 1.248 42 G HN 0.117 nan 8.290 nan 0.000 0.581 43 Q N -0.697 119.125 119.800 0.037 0.000 2.854 43 Q HA 0.485 4.825 4.340 -0.000 0.000 0.331 43 Q C 0.545 176.571 176.000 0.044 0.000 0.859 43 Q CA -0.643 55.181 55.803 0.036 0.000 0.787 43 Q CB 1.151 29.910 28.738 0.035 0.000 1.410 43 Q HN 0.382 nan 8.270 nan 0.000 0.510 44 G N 0.080 108.906 108.800 0.043 0.000 2.468 44 G HA2 0.480 4.440 3.960 -0.000 0.000 0.264 44 G HA3 0.480 4.440 3.960 -0.000 0.000 0.264 44 G C -0.601 174.347 174.900 0.079 0.000 1.460 44 G CA -0.179 44.950 45.100 0.048 0.000 1.060 44 G HN 0.314 nan 8.290 nan 0.000 0.543 45 L N -2.897 118.382 121.223 0.094 0.000 2.371 45 L HA 0.832 5.172 4.340 -0.000 0.000 0.262 45 L C -0.557 176.411 176.870 0.164 0.000 1.006 45 L CA -0.944 53.987 54.840 0.152 0.000 0.818 45 L CB 2.323 44.507 42.059 0.208 0.000 1.354 45 L HN 0.544 nan 8.230 nan 0.000 0.415 46 E N 0.188 120.507 120.200 0.198 0.000 2.343 46 E HA 0.405 4.755 4.350 -0.000 0.000 0.270 46 E C -2.099 174.673 176.600 0.287 0.000 0.895 46 E CA -0.717 55.803 56.400 0.200 0.000 0.767 46 E CB 2.044 31.820 29.700 0.126 0.000 1.248 46 E HN 0.662 nan 8.360 nan 0.000 0.440 47 W N 5.892 127.251 121.300 0.099 0.000 2.316 47 W HA 0.347 5.006 4.660 -0.000 0.000 0.308 47 W C -0.310 176.193 176.519 -0.028 0.000 1.106 47 W CA -0.303 57.147 57.345 0.175 0.000 1.262 47 W CB 0.368 29.994 29.460 0.276 0.000 1.233 47 W HN 0.634 nan 8.180 nan 0.000 0.447 48 I N 4.936 125.162 120.570 -0.573 0.000 2.277 48 I HA 0.246 4.416 4.170 -0.000 0.000 0.243 48 I C 1.533 176.945 176.117 -1.174 0.000 1.094 48 I CA 1.331 62.187 61.300 -0.739 0.000 1.393 48 I CB -0.546 37.487 38.000 0.055 0.000 1.078 48 I HN 0.589 nan 8.210 nan 0.000 0.417 49 G N -0.597 107.304 108.800 -1.498 0.000 2.324 49 G HA2 0.222 4.181 3.960 -0.000 0.000 0.293 49 G HA3 0.222 4.181 3.960 -0.000 0.000 0.293 49 G C -2.220 172.596 174.900 -0.140 0.000 1.297 49 G CA -0.603 43.731 45.100 -1.276 0.000 0.853 49 G HN 0.235 nan 8.290 nan 0.000 0.535 50 W N -0.506 120.799 121.300 0.009 0.000 3.031 50 W HA 0.747 5.406 4.660 -0.000 0.000 0.337 50 W C -1.337 175.109 176.519 -0.122 0.000 1.187 50 W CA -1.417 55.837 57.345 -0.152 0.000 1.166 50 W CB 1.244 30.313 29.460 -0.652 0.000 1.437 50 W HN 0.730 nan 8.180 nan 0.000 0.551 51 I N -0.340 120.529 120.570 0.498 0.000 3.042 51 I HA 0.501 4.670 4.170 -0.000 0.000 0.310 51 I C -1.585 174.856 176.117 0.540 0.000 1.117 51 I CA -2.604 58.978 61.300 0.470 0.000 1.003 51 I CB 1.647 39.805 38.000 0.264 0.000 1.228 51 I HN 0.587 nan 8.210 nan 0.000 0.443 52 Y N 2.768 123.243 120.300 0.291 0.000 2.837 52 Y HA 0.539 5.089 4.550 -0.000 0.000 0.356 52 Y C -2.316 173.646 175.900 0.103 0.000 1.035 52 Y CA -2.653 55.543 58.100 0.159 0.000 1.165 52 Y CB 1.403 39.926 38.460 0.107 0.000 1.147 52 Y HN 0.407 nan 8.280 nan 0.000 0.628 53 P HA 0.064 nan 4.420 nan 0.000 0.248 53 P C 0.448 177.487 177.300 -0.436 0.000 1.254 53 P CA 1.400 64.366 63.100 -0.223 0.000 1.252 53 P CB 0.119 31.622 31.700 -0.328 0.000 1.465 54 G N 1.851 110.305 108.800 -0.577 0.000 4.554 54 G HA2 0.066 4.026 3.960 -0.000 0.000 0.210 54 G HA3 0.066 4.026 3.960 -0.000 0.000 0.210 54 G C -0.373 174.243 174.900 -0.473 0.000 0.674 54 G CA 0.026 44.740 45.100 -0.643 0.000 0.801 54 G HN 0.534 nan 8.290 nan 0.000 0.555 55 D N -1.858 118.320 120.400 -0.369 0.000 3.247 55 D HA 0.365 5.005 4.640 -0.000 0.000 0.361 55 D C 1.263 177.524 176.300 -0.065 0.000 1.479 55 D CA 0.521 54.425 54.000 -0.160 0.000 0.855 55 D CB -0.035 40.711 40.800 -0.089 0.000 1.458 55 D HN 0.420 nan 8.370 nan 0.000 0.523 56 G N -0.232 108.574 108.800 0.010 0.000 2.662 56 G HA2 0.231 4.190 3.960 -0.000 0.000 0.215 56 G HA3 0.231 4.190 3.960 -0.000 0.000 0.215 56 G C -0.105 174.865 174.900 0.117 0.000 1.310 56 G CA 1.234 46.363 45.100 0.048 0.000 0.849 56 G HN 1.293 nan 8.290 nan 0.000 0.568 57 S N -0.278 115.523 115.700 0.168 0.000 3.367 57 S HA -0.052 4.418 4.470 -0.000 0.000 0.479 57 S C -0.094 174.627 174.600 0.201 0.000 0.735 57 S CA 0.736 59.130 58.200 0.322 0.000 1.365 57 S CB -1.650 61.887 63.200 0.563 0.000 1.037 57 S HN 1.574 nan 8.310 nan 0.000 0.752 58 T N -0.180 114.283 114.554 -0.152 0.000 3.143 58 T HA 0.669 5.019 4.350 -0.000 0.000 0.312 58 T C -1.249 172.916 174.700 -0.892 0.000 0.986 58 T CA -1.061 60.697 62.100 -0.571 0.000 1.024 58 T CB 1.607 70.208 68.868 -0.445 0.000 1.030 58 T HN 0.166 nan 8.240 nan 0.000 0.448 59 K N 3.365 122.896 120.400 -1.447 0.000 2.527 59 K HA 0.458 4.777 4.320 -0.000 0.000 0.240 59 K C -1.194 174.961 176.600 -0.742 0.000 0.989 59 K CA -0.882 54.798 56.287 -1.011 0.000 0.985 59 K CB 0.218 32.033 32.500 -1.142 0.000 1.221 59 K HN 0.689 nan 8.250 nan 0.000 0.458 60 Y N 1.193 121.328 120.300 -0.276 0.000 2.346 60 Y HA 0.110 4.659 4.550 -0.000 0.000 0.330 60 Y C 1.425 177.195 175.900 -0.217 0.000 1.178 60 Y CA -0.158 57.794 58.100 -0.247 0.000 1.331 60 Y CB 0.550 38.958 38.460 -0.088 0.000 1.253 60 Y HN 0.478 nan 8.280 nan 0.000 0.529 61 N N 2.930 121.425 118.700 -0.342 0.000 2.292 61 N HA -0.139 4.600 4.740 -0.000 0.000 0.258 61 N C -0.842 174.716 175.510 0.079 0.000 1.261 61 N CA -0.008 52.883 53.050 -0.265 0.000 0.845 61 N CB 0.417 38.459 38.487 -0.742 0.000 1.064 61 N HN 0.673 nan 8.380 nan 0.000 0.471 62 E N 3.564 123.896 120.200 0.219 0.000 2.757 62 E HA -0.108 4.242 4.350 -0.000 0.000 0.238 62 E C -0.300 176.398 176.600 0.164 0.000 1.057 62 E CA 0.470 56.981 56.400 0.184 0.000 0.952 62 E CB -0.273 29.537 29.700 0.184 0.000 0.934 62 E HN 0.481 nan 8.360 nan 0.000 0.518 63 K N 1.282 121.792 120.400 0.184 0.000 3.255 63 K HA -0.154 4.165 4.320 -0.000 0.000 0.267 63 K C -1.046 175.812 176.600 0.430 0.000 1.195 63 K CA 0.058 56.479 56.287 0.223 0.000 0.805 63 K CB -1.467 31.146 32.500 0.188 0.000 1.325 63 K HN 0.359 nan 8.250 nan 0.000 0.489 64 F N -0.614 119.356 119.950 0.032 0.000 2.635 64 F HA 0.395 4.922 4.527 -0.000 0.000 0.239 64 F C 1.687 177.456 175.800 -0.052 0.000 1.345 64 F CA 0.194 58.195 58.000 0.002 0.000 1.103 64 F CB -0.412 38.592 39.000 0.007 0.000 2.055 64 F HN 0.089 nan 8.300 nan 0.000 0.206 65 K N -0.117 120.343 120.400 0.099 0.000 11.112 65 K HA -0.268 4.052 4.320 -0.000 0.000 0.520 65 K C 1.472 177.931 176.600 -0.235 0.000 0.409 65 K CA 2.404 58.550 56.287 -0.235 0.000 1.888 65 K CB -2.085 30.310 32.500 -0.176 0.000 0.791 65 K HN 0.847 nan 8.250 nan 0.000 1.246 66 G N 0.385 109.089 108.800 -0.159 0.000 2.503 66 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.221 66 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.221 66 G C 1.305 176.096 174.900 -0.181 0.000 1.131 66 G CA 1.450 46.464 45.100 -0.143 0.000 0.756 66 G HN 0.415 nan 8.290 nan 0.000 0.572 67 K N 0.368 120.598 120.400 -0.284 0.000 2.288 67 K HA 0.318 4.638 4.320 -0.000 0.000 0.201 67 K C 0.747 177.159 176.600 -0.313 0.000 1.048 67 K CA 0.902 56.955 56.287 -0.390 0.000 0.956 67 K CB 0.020 32.049 32.500 -0.784 0.000 0.746 67 K HN 0.452 nan 8.250 nan 0.000 0.461 68 A N 0.067 122.740 122.820 -0.245 0.000 2.550 68 A HA 0.384 4.704 4.320 -0.000 0.000 0.295 68 A C -0.922 176.576 177.584 -0.144 0.000 1.001 68 A CA -0.571 51.392 52.037 -0.123 0.000 0.660 68 A CB 0.793 19.753 19.000 -0.068 0.000 1.308 68 A HN 0.086 nan 8.150 nan 0.000 0.426 69 T N -0.787 113.726 114.554 -0.069 0.000 2.900 69 T HA 0.808 5.158 4.350 -0.000 0.000 0.303 69 T C -0.658 174.112 174.700 0.118 0.000 1.142 69 T CA -0.436 61.591 62.100 -0.122 0.000 1.007 69 T CB 1.199 69.880 68.868 -0.311 0.000 1.156 69 T HN 2.093 nan 8.240 nan 0.000 0.490 70 L N -0.889 120.510 121.223 0.293 0.000 2.183 70 L HA 1.072 5.411 4.340 -0.000 0.000 0.253 70 L C 0.154 177.110 176.870 0.144 0.000 1.048 70 L CA -1.074 53.831 54.840 0.109 0.000 0.890 70 L CB 0.527 42.538 42.059 -0.080 0.000 1.476 70 L HN 1.175 nan 8.230 nan 0.000 0.455 71 T N -2.171 112.467 114.554 0.140 0.000 2.676 71 T HA 0.857 5.206 4.350 -0.000 0.000 0.299 71 T C -2.104 172.738 174.700 0.236 0.000 1.657 71 T CA 0.372 62.575 62.100 0.172 0.000 0.985 71 T CB 0.680 69.637 68.868 0.147 0.000 1.926 71 T HN 2.258 nan 8.240 nan 0.000 0.456 72 A N 1.087 124.035 122.820 0.214 0.000 2.592 72 A HA 0.548 4.868 4.320 -0.000 0.000 0.300 72 A C -2.193 175.438 177.584 0.078 0.000 0.994 72 A CA -0.621 51.533 52.037 0.195 0.000 0.707 72 A CB 0.814 19.939 19.000 0.209 0.000 1.273 72 A HN 0.701 nan 8.150 nan 0.000 0.413 73 D N 1.664 122.118 120.400 0.090 0.000 2.256 73 D HA 0.338 4.977 4.640 -0.000 0.000 0.246 73 D C 0.490 176.718 176.300 -0.120 0.000 1.042 73 D CA -0.584 53.419 54.000 0.006 0.000 0.841 73 D CB 1.716 42.571 40.800 0.092 0.000 1.223 73 D HN 0.437 nan 8.370 nan 0.000 0.470 74 K N 0.758 121.055 120.400 -0.172 0.000 1.987 74 K HA -0.147 4.173 4.320 -0.000 0.000 0.232 74 K C 0.857 177.388 176.600 -0.115 0.000 1.003 74 K CA 0.875 57.034 56.287 -0.214 0.000 1.066 74 K CB -1.060 31.354 32.500 -0.144 0.000 0.718 74 K HN 0.220 nan 8.250 nan 0.000 0.477 75 S N 0.818 116.491 115.700 -0.046 0.000 3.024 75 S HA 0.102 4.571 4.470 -0.000 0.000 0.316 75 S C 0.104 174.727 174.600 0.038 0.000 1.197 75 S CA 0.347 58.547 58.200 0.001 0.000 1.097 75 S CB -0.572 62.628 63.200 0.001 0.000 1.471 75 S HN 0.423 nan 8.310 nan 0.000 0.543 76 S N 1.056 116.801 115.700 0.074 0.000 1.766 76 S HA -0.013 4.457 4.470 -0.000 0.000 0.211 76 S C 0.575 175.279 174.600 0.173 0.000 0.790 76 S CA 0.136 58.409 58.200 0.122 0.000 1.562 76 S CB -0.871 62.423 63.200 0.157 0.000 1.003 76 S HN 1.263 nan 8.310 nan 0.000 0.425 77 S N 1.251 117.126 115.700 0.292 0.000 3.402 77 S HA -0.194 4.276 4.470 -0.000 0.000 0.329 77 S C -0.064 174.769 174.600 0.388 0.000 1.194 77 S CA 1.295 59.816 58.200 0.534 0.000 0.951 77 S CB -2.112 61.187 63.200 0.165 0.000 0.975 77 S HN 0.913 nan 8.310 nan 0.000 0.574 78 T N 1.768 116.520 114.554 0.331 0.000 2.856 78 T HA 0.760 5.110 4.350 -0.000 0.000 0.283 78 T C -0.169 174.468 174.700 -0.105 0.000 1.008 78 T CA 0.020 62.089 62.100 -0.051 0.000 0.997 78 T CB 1.773 70.418 68.868 -0.372 0.000 0.992 78 T HN 0.965 nan 8.240 nan 0.000 0.454 79 A N 2.973 125.731 122.820 -0.104 0.000 2.273 79 A HA 0.741 5.060 4.320 -0.000 0.000 0.315 79 A C -1.261 176.351 177.584 0.047 0.000 1.256 79 A CA -0.685 51.454 52.037 0.169 0.000 0.851 79 A CB 0.249 19.547 19.000 0.497 0.000 1.172 79 A HN 0.834 nan 8.150 nan 0.000 0.508 80 Y N 1.253 121.695 120.300 0.236 0.000 2.487 80 Y HA 0.623 5.173 4.550 -0.000 0.000 0.337 80 Y C 0.398 176.167 175.900 -0.218 0.000 1.076 80 Y CA -0.884 57.233 58.100 0.028 0.000 1.115 80 Y CB 2.042 40.524 38.460 0.036 0.000 1.235 80 Y HN 0.496 nan 8.280 nan 0.000 0.468 81 M N 2.910 122.363 119.600 -0.245 0.000 2.022 81 M HA 0.156 4.635 4.480 -0.000 0.000 0.298 81 M C -1.274 174.905 176.300 -0.202 0.000 0.909 81 M CA -0.534 54.500 55.300 -0.443 0.000 0.914 81 M CB 0.612 32.646 32.600 -0.944 0.000 1.486 81 M HN 0.839 nan 8.290 nan 0.000 0.415 82 H N 3.686 122.656 119.070 -0.166 0.000 2.964 82 H HA 0.217 4.773 4.556 -0.000 0.000 0.328 82 H C -1.351 173.883 175.328 -0.157 0.000 1.030 82 H CA 0.518 56.484 56.048 -0.137 0.000 1.445 82 H CB 0.626 30.326 29.762 -0.104 0.000 1.449 82 H HN 0.435 nan 8.280 nan 0.000 0.581 83 L N 5.790 126.704 121.223 -0.515 0.000 2.345 83 L HA 0.266 4.606 4.340 -0.000 0.000 0.274 83 L C -0.339 176.287 176.870 -0.407 0.000 0.999 83 L CA -0.138 54.483 54.840 -0.363 0.000 0.849 83 L CB 0.625 42.504 42.059 -0.300 0.000 1.220 83 L HN 0.816 nan 8.230 nan 0.000 0.422 84 S N 1.301 116.846 115.700 -0.258 0.000 2.767 84 S HA 0.741 5.211 4.470 -0.000 0.000 0.300 84 S C 0.890 175.416 174.600 -0.123 0.000 1.123 84 S CA 0.198 58.298 58.200 -0.167 0.000 0.992 84 S CB 2.296 65.477 63.200 -0.033 0.000 1.138 84 S HN 0.691 nan 8.310 nan 0.000 0.550 85 S N -0.264 115.383 115.700 -0.090 0.000 1.480 85 S HA -0.246 4.224 4.470 -0.000 0.000 0.244 85 S C 0.210 174.770 174.600 -0.067 0.000 0.702 85 S CA 0.971 59.125 58.200 -0.077 0.000 1.288 85 S CB -2.462 60.682 63.200 -0.094 0.000 1.411 85 S HN 2.232 nan 8.310 nan 0.000 0.505 86 L N 1.479 122.658 121.223 -0.073 0.000 3.280 86 L HA -0.077 4.262 4.340 -0.000 0.000 0.546 86 L C 0.163 177.016 176.870 -0.028 0.000 1.001 86 L CA 1.506 56.318 54.840 -0.047 0.000 1.238 86 L CB -3.422 38.606 42.059 -0.052 0.000 1.074 86 L HN 0.644 nan 8.230 nan 0.000 0.581 87 T N 1.510 116.055 114.554 -0.016 0.000 2.910 87 T HA 0.464 4.813 4.350 -0.000 0.000 0.279 87 T C 1.384 176.090 174.700 0.011 0.000 0.989 87 T CA 0.118 62.215 62.100 -0.006 0.000 0.968 87 T CB 1.768 70.630 68.868 -0.009 0.000 1.135 87 T HN 0.813 nan 8.240 nan 0.000 0.562 88 S N 0.304 116.013 115.700 0.014 0.000 2.368 88 S HA -0.128 4.342 4.470 -0.000 0.000 0.225 88 S C 1.350 175.969 174.600 0.032 0.000 1.030 88 S CA 1.317 59.533 58.200 0.026 0.000 0.999 88 S CB -0.560 62.654 63.200 0.023 0.000 0.844 88 S HN 0.687 nan 8.310 nan 0.000 0.459 89 E N 0.325 120.541 120.200 0.025 0.000 2.512 89 E HA 0.110 4.460 4.350 -0.000 0.000 0.195 89 E C 1.203 177.825 176.600 0.037 0.000 1.083 89 E CA 0.044 56.461 56.400 0.028 0.000 0.873 89 E CB 0.019 29.732 29.700 0.022 0.000 0.897 89 E HN 0.398 nan 8.360 nan 0.000 0.514 90 K N 0.832 121.258 120.400 0.042 0.000 2.589 90 K HA 0.028 4.348 4.320 -0.000 0.000 0.192 90 K C -0.318 176.342 176.600 0.100 0.000 1.029 90 K CA 0.041 56.367 56.287 0.066 0.000 1.031 90 K CB 0.191 32.725 32.500 0.056 0.000 0.821 90 K HN -0.117 nan 8.250 nan 0.000 0.502 91 S N 0.914 116.661 115.700 0.078 0.000 2.429 91 S HA 0.508 4.978 4.470 -0.000 0.000 0.292 91 S C -0.190 174.460 174.600 0.083 0.000 1.183 91 S CA -0.116 58.136 58.200 0.087 0.000 1.088 91 S CB 0.907 64.148 63.200 0.068 0.000 1.018 91 S HN 0.378 nan 8.310 nan 0.000 0.511 92 A N 2.863 125.757 122.820 0.123 0.000 2.457 92 A HA 0.790 5.110 4.320 -0.000 0.000 0.305 92 A C -1.305 176.369 177.584 0.150 0.000 1.110 92 A CA -0.616 51.470 52.037 0.082 0.000 0.616 92 A CB 0.528 19.520 19.000 -0.012 0.000 1.371 92 A HN 0.800 nan 8.150 nan 0.000 0.525 93 V N -0.593 119.348 119.914 0.044 0.000 2.960 93 V HA 0.863 4.982 4.120 -0.000 0.000 0.315 93 V C -1.744 174.344 176.094 -0.010 0.000 1.087 93 V CA -0.724 61.618 62.300 0.070 0.000 0.982 93 V CB 1.896 33.638 31.823 -0.135 0.000 1.039 93 V HN 0.852 nan 8.190 nan 0.000 0.437 94 Y N 3.594 123.772 120.300 -0.204 0.000 2.512 94 Y HA 0.700 5.250 4.550 -0.000 0.000 0.348 94 Y C -0.876 174.935 175.900 -0.148 0.000 0.990 94 Y CA -0.857 57.219 58.100 -0.040 0.000 1.033 94 Y CB 2.270 40.852 38.460 0.203 0.000 1.259 94 Y HN 0.548 nan 8.280 nan 0.000 0.461 95 F N 1.292 121.548 119.950 0.510 0.000 2.546 95 F HA 0.631 5.157 4.527 -0.000 0.000 0.320 95 F C -0.357 175.550 175.800 0.179 0.000 1.076 95 F CA -1.423 56.807 58.000 0.384 0.000 0.928 95 F CB 1.603 40.896 39.000 0.488 0.000 1.189 95 F HN 0.527 nan 8.300 nan 0.000 0.465 96 c N 1.173 119.756 118.600 -0.028 0.000 2.369 96 c HA 0.992 5.562 4.570 -0.000 0.000 0.322 96 c C -0.373 173.437 174.090 -0.467 0.000 1.258 96 c CA -0.827 55.028 56.329 -0.791 0.000 1.487 96 c CB 0.079 41.459 42.510 -1.883 0.000 2.165 96 c HN 1.063 nan 8.230 nan 0.000 0.483 97 A N 3.781 126.208 122.820 -0.656 0.000 2.414 97 A HA 0.835 5.155 4.320 -0.000 0.000 0.306 97 A C -0.382 176.759 177.584 -0.738 0.000 1.054 97 A CA -0.572 50.958 52.037 -0.845 0.000 0.724 97 A CB 1.132 19.010 19.000 -1.870 0.000 1.267 97 A HN 0.974 nan 8.150 nan 0.000 0.418 98 R N 2.031 122.187 120.500 -0.573 0.000 2.220 98 R HA 0.234 4.574 4.340 -0.000 0.000 0.340 98 R C -0.406 175.637 176.300 -0.429 0.000 1.076 98 R CA 0.283 56.099 56.100 -0.474 0.000 0.920 98 R CB -0.109 29.871 30.300 -0.533 0.000 1.062 98 R HN 0.877 nan 8.270 nan 0.000 0.469 99 E N 3.766 123.735 120.200 -0.386 0.000 3.991 99 E HA -0.283 4.067 4.350 -0.000 0.000 0.331 99 E C -0.319 176.139 176.600 -0.237 0.000 0.628 99 E CA 1.515 57.752 56.400 -0.271 0.000 1.192 99 E CB -0.816 28.800 29.700 -0.140 0.000 1.683 99 E HN 0.941 nan 8.360 nan 0.000 0.416 100 W N -3.128 117.900 121.300 -0.454 0.000 1.258 100 W HA -0.215 4.445 4.660 -0.000 0.000 0.250 100 W C 1.486 177.803 176.519 -0.337 0.000 1.026 100 W CA 0.634 57.636 57.345 -0.571 0.000 0.401 100 W CB -2.069 27.187 29.460 -0.340 0.000 2.041 100 W HN 0.346 nan 8.180 nan 0.000 1.075 101 A N -0.424 122.243 122.820 -0.256 0.000 1.843 101 A HA 0.191 4.510 4.320 -0.000 0.000 0.213 101 A C 0.373 177.677 177.584 -0.468 0.000 1.202 101 A CA 1.687 53.463 52.037 -0.436 0.000 0.607 101 A CB -0.440 18.106 19.000 -0.756 0.000 0.847 101 A HN 0.163 nan 8.150 nan 0.000 0.445 102 Y N -2.533 117.709 120.300 -0.096 0.000 2.393 102 Y HA 0.535 5.085 4.550 -0.001 0.000 0.341 102 Y C -0.557 175.298 175.900 -0.074 0.000 0.988 102 Y CA -1.334 56.774 58.100 0.013 0.000 1.078 102 Y CB 0.899 39.313 38.460 -0.076 0.000 1.203 102 Y HN 0.363 nan 8.280 nan 0.000 0.453 103 W N 0.438 121.760 121.300 0.038 0.000 2.758 103 W HA 0.778 5.437 4.660 -0.000 0.000 0.355 103 W C 0.486 177.007 176.519 0.004 0.000 1.223 103 W CA -1.121 56.213 57.345 -0.018 0.000 1.182 103 W CB 0.429 29.844 29.460 -0.075 0.000 1.464 103 W HN 0.685 nan 8.180 nan 0.000 0.630 104 G N -0.190 108.792 108.800 0.305 0.000 2.606 104 G HA2 0.326 4.286 3.960 -0.000 0.000 0.262 104 G HA3 0.326 4.286 3.960 -0.000 0.000 0.262 104 G C 0.288 175.376 174.900 0.312 0.000 1.394 104 G CA -0.347 44.894 45.100 0.235 0.000 1.044 104 G HN 0.443 nan 8.290 nan 0.000 0.553 105 Q N -0.969 119.010 119.800 0.298 0.000 2.391 105 Q HA 0.328 4.667 4.340 -0.000 0.000 0.211 105 Q C 0.883 177.175 176.000 0.486 0.000 0.908 105 Q CA 0.894 56.887 55.803 0.317 0.000 0.920 105 Q CB 0.440 29.295 28.738 0.194 0.000 1.056 105 Q HN 1.706 nan 8.270 nan 0.000 0.523 106 G N 1.378 110.421 108.800 0.404 0.000 2.663 106 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.686 106 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.686 106 G C -0.596 174.354 174.900 0.082 0.000 1.246 106 G CA -0.378 44.783 45.100 0.101 0.000 0.795 106 G HN 0.452 nan 8.290 nan 0.000 0.627 107 T N -0.450 114.135 114.554 0.052 0.000 2.841 107 T HA 0.591 4.940 4.350 -0.000 0.000 0.285 107 T C -0.161 174.577 174.700 0.063 0.000 0.991 107 T CA -0.909 61.237 62.100 0.075 0.000 0.966 107 T CB 2.088 71.013 68.868 0.096 0.000 0.962 107 T HN 1.110 nan 8.240 nan 0.000 0.438 108 L N 3.893 125.150 121.223 0.058 0.000 2.456 108 L HA 0.302 4.641 4.340 -0.000 0.000 0.277 108 L C -0.268 176.642 176.870 0.067 0.000 1.124 108 L CA -0.306 54.576 54.840 0.069 0.000 0.880 108 L CB 0.276 42.373 42.059 0.063 0.000 1.192 108 L HN 0.669 nan 8.230 nan 0.000 0.463 109 V N 5.230 125.210 119.914 0.109 0.000 2.284 109 V HA 0.171 4.291 4.120 -0.000 0.000 0.260 109 V C 0.576 176.730 176.094 0.100 0.000 1.084 109 V CA -0.191 62.156 62.300 0.078 0.000 0.894 109 V CB 0.914 32.805 31.823 0.114 0.000 1.119 109 V HN 0.845 nan 8.190 nan 0.000 0.484 110 T N 4.778 119.377 114.554 0.074 0.000 2.788 110 T HA 0.392 4.742 4.350 -0.000 0.000 0.296 110 T C -0.403 174.351 174.700 0.090 0.000 1.009 110 T CA -0.214 61.940 62.100 0.090 0.000 0.949 110 T CB 1.194 70.119 68.868 0.095 0.000 0.946 110 T HN 0.462 nan 8.240 nan 0.000 0.453 111 V N 5.076 125.047 119.914 0.095 0.000 2.686 111 V HA 0.689 4.809 4.120 -0.000 0.000 0.295 111 V C -0.068 176.115 176.094 0.148 0.000 1.055 111 V CA 0.141 62.495 62.300 0.090 0.000 1.050 111 V CB 1.520 33.386 31.823 0.072 0.000 0.984 111 V HN 0.843 nan 8.190 nan 0.000 0.482 112 S N 4.626 120.402 115.700 0.125 0.000 2.733 112 S HA 0.739 5.208 4.470 -0.000 0.000 0.294 112 S C 0.042 174.649 174.600 0.012 0.000 1.149 112 S CA -0.014 58.286 58.200 0.166 0.000 1.034 112 S CB 1.286 64.613 63.200 0.211 0.000 1.015 112 S HN 1.550 nan 8.310 nan 0.000 0.486 113 A N 3.399 126.209 122.820 -0.017 0.000 2.713 113 A HA 0.803 5.123 4.320 -0.000 0.000 0.296 113 A C 0.565 178.030 177.584 -0.198 0.000 1.255 113 A CA 0.239 52.229 52.037 -0.078 0.000 0.955 113 A CB -0.397 18.592 19.000 -0.019 0.000 1.149 113 A HN 1.049 nan 8.150 nan 0.000 0.538 114 A N 0.436 122.992 122.820 -0.440 0.000 2.539 114 A HA 0.821 5.141 4.320 -0.000 0.000 0.272 114 A C -0.594 176.669 177.584 -0.536 0.000 1.286 114 A CA -0.616 51.054 52.037 -0.611 0.000 0.792 114 A CB 0.807 19.138 19.000 -1.115 0.000 1.355 114 A HN 0.430 nan 8.150 nan 0.000 0.472 115 K N -0.108 120.012 120.400 -0.467 0.000 2.270 115 K HA 0.548 4.868 4.320 -0.000 0.000 0.255 115 K C -0.455 176.052 176.600 -0.154 0.000 0.936 115 K CA -0.087 56.054 56.287 -0.243 0.000 0.809 115 K CB 1.565 33.988 32.500 -0.129 0.000 1.131 115 K HN 0.651 nan 8.250 nan 0.000 0.427 116 T N 2.318 116.839 114.554 -0.054 0.000 2.778 116 T HA -0.002 4.348 4.350 -0.000 0.000 0.282 116 T C -0.079 174.671 174.700 0.083 0.000 0.983 116 T CA 0.436 62.574 62.100 0.064 0.000 1.193 116 T CB -0.281 68.626 68.868 0.064 0.000 0.938 116 T HN 0.686 nan 8.240 nan 0.000 0.523 117 T N 3.739 118.387 114.554 0.156 0.000 2.923 117 T HA 0.813 5.163 4.350 -0.000 0.000 0.282 117 T C -0.074 174.676 174.700 0.084 0.000 1.137 117 T CA -0.312 61.865 62.100 0.127 0.000 0.958 117 T CB 0.752 69.727 68.868 0.179 0.000 1.961 117 T HN 1.077 nan 8.240 nan 0.000 0.586 118 A N 1.307 124.147 122.820 0.034 0.000 2.555 118 A HA 0.696 5.016 4.320 -0.000 0.000 0.297 118 A C -2.919 174.592 177.584 -0.122 0.000 1.060 118 A CA -1.437 50.502 52.037 -0.164 0.000 0.710 118 A CB 0.785 19.701 19.000 -0.140 0.000 1.282 118 A HN 0.486 nan 8.150 nan 0.000 0.399 119 P HA 0.380 nan 4.420 nan 0.000 0.281 119 P C -0.195 177.053 177.300 -0.087 0.000 1.274 119 P CA 0.091 63.088 63.100 -0.173 0.000 0.794 119 P CB 0.318 31.805 31.700 -0.354 0.000 1.201 120 S N -2.931 112.735 115.700 -0.056 0.000 2.584 120 S HA 0.272 4.741 4.470 -0.000 0.000 0.282 120 S C -0.837 173.563 174.600 -0.334 0.000 1.138 120 S CA -0.905 57.178 58.200 -0.196 0.000 0.987 120 S CB -0.089 63.054 63.200 -0.095 0.000 1.137 120 S HN 0.167 nan 8.310 nan 0.000 0.457 121 V N 3.841 123.507 119.914 -0.414 0.000 2.415 121 V HA 0.231 4.351 4.120 -0.000 0.000 0.267 121 V C -0.951 174.873 176.094 -0.450 0.000 1.042 121 V CA 0.141 62.249 62.300 -0.319 0.000 1.000 121 V CB -0.889 30.789 31.823 -0.241 0.000 1.015 121 V HN 0.908 nan 8.190 nan 0.000 0.478 122 Y N 5.285 125.556 120.300 -0.048 0.000 2.562 122 Y HA 0.376 4.926 4.550 -0.001 0.000 0.363 122 Y C -2.109 173.777 175.900 -0.024 0.000 0.991 122 Y CA -2.878 55.205 58.100 -0.027 0.000 1.121 122 Y CB 0.371 38.825 38.460 -0.010 0.000 1.159 122 Y HN 0.533 nan 8.280 nan 0.000 0.651 123 P HA -0.144 nan 4.420 nan 0.000 0.263 123 P C -0.347 176.999 177.300 0.076 0.000 1.162 123 P CA 0.601 63.725 63.100 0.040 0.000 0.758 123 P CB 0.740 32.445 31.700 0.008 0.000 0.773 124 L N 2.676 123.949 121.223 0.084 0.000 2.375 124 L HA 0.650 4.990 4.340 -0.000 0.000 0.268 124 L C 0.464 177.377 176.870 0.072 0.000 1.058 124 L CA -0.111 54.778 54.840 0.081 0.000 0.803 124 L CB 1.148 43.262 42.059 0.091 0.000 1.212 124 L HN 0.369 nan 8.230 nan 0.000 0.451 125 A N 2.396 125.251 122.820 0.057 0.000 2.374 125 A HA 0.826 5.145 4.320 -0.000 0.000 0.317 125 A C -2.154 175.455 177.584 0.042 0.000 1.094 125 A CA -1.066 51.001 52.037 0.049 0.000 0.765 125 A CB 0.454 19.480 19.000 0.044 0.000 1.268 125 A HN 0.648 nan 8.150 nan 0.000 0.438 126 P HA 0.463 nan 4.420 nan 0.000 0.231 126 P C 1.101 178.419 177.300 0.030 0.000 1.257 126 P CA 1.359 64.478 63.100 0.033 0.000 0.656 126 P CB 0.181 31.900 31.700 0.032 0.000 0.993 127 G N -2.060 106.758 108.800 0.030 0.000 3.815 127 G HA2 -0.066 3.893 3.960 -0.000 0.000 0.112 127 G HA3 -0.066 3.893 3.960 -0.000 0.000 0.112 127 G C 0.346 175.262 174.900 0.026 0.000 2.124 127 G CA 0.354 45.470 45.100 0.027 0.000 0.991 127 G HN 0.603 nan 8.290 nan 0.000 0.287 128 S N 0.833 116.548 115.700 0.024 0.000 2.564 128 S HA 0.412 4.881 4.470 -0.000 0.000 0.263 128 S C 1.616 176.232 174.600 0.026 0.000 1.378 128 S CA 1.172 59.386 58.200 0.023 0.000 0.996 128 S CB 1.008 64.221 63.200 0.021 0.000 0.881 128 S HN 1.616 nan 8.310 nan 0.000 0.555 129 A N 1.989 124.823 122.820 0.024 0.000 2.055 129 A HA 0.623 4.942 4.320 -0.000 0.000 0.205 129 A C 0.894 178.494 177.584 0.026 0.000 1.235 129 A CA 0.568 52.621 52.037 0.026 0.000 0.822 129 A CB -0.356 18.657 19.000 0.023 0.000 0.903 129 A HN 1.142 nan 8.150 nan 0.000 0.473 130 A N 1.237 124.070 122.820 0.022 0.000 2.279 130 A HA 0.571 4.890 4.320 -0.000 0.000 0.306 130 A C -0.726 176.871 177.584 0.023 0.000 1.300 130 A CA -0.495 51.555 52.037 0.021 0.000 0.925 130 A CB -0.096 18.914 19.000 0.017 0.000 1.152 130 A HN 0.403 nan 8.150 nan 0.000 0.544 131 Q N 1.442 121.257 119.800 0.026 0.000 2.274 131 Q HA 0.408 4.748 4.340 -0.000 0.000 0.256 131 Q C 0.193 176.207 176.000 0.023 0.000 0.927 131 Q CA -0.239 55.581 55.803 0.027 0.000 0.939 131 Q CB 0.945 29.705 28.738 0.036 0.000 1.201 131 Q HN 0.566 nan 8.270 nan 0.000 0.426 132 T N 3.481 118.046 114.554 0.019 0.000 2.751 132 T HA -0.007 4.343 4.350 -0.000 0.000 0.279 132 T C 0.082 174.792 174.700 0.016 0.000 0.941 132 T CA 0.092 62.201 62.100 0.016 0.000 1.192 132 T CB -0.558 68.318 68.868 0.013 0.000 0.883 132 T HN 0.691 nan 8.240 nan 0.000 0.534 133 N N 2.587 121.297 118.700 0.016 0.000 2.721 133 N HA -0.226 4.514 4.740 -0.000 0.000 0.249 133 N C 0.280 175.803 175.510 0.021 0.000 1.072 133 N CA 1.588 54.647 53.050 0.016 0.000 0.710 133 N CB -1.814 36.680 38.487 0.012 0.000 0.993 133 N HN 1.235 nan 8.380 nan 0.000 0.547 134 S N -2.818 112.897 115.700 0.027 0.000 3.572 134 S HA -0.280 4.190 4.470 -0.000 0.000 0.394 134 S C 0.006 174.629 174.600 0.039 0.000 0.923 134 S CA 1.266 59.488 58.200 0.038 0.000 1.291 134 S CB -1.439 61.785 63.200 0.040 0.000 0.914 134 S HN 0.696 nan 8.310 nan 0.000 0.545 135 M N 1.025 120.644 119.600 0.031 0.000 2.439 135 M HA 0.459 4.939 4.480 -0.000 0.000 0.281 135 M C -1.975 174.330 176.300 0.009 0.000 1.011 135 M CA -0.506 54.804 55.300 0.018 0.000 0.869 135 M CB 1.563 34.169 32.600 0.010 0.000 1.922 135 M HN 0.531 nan 8.290 nan 0.000 0.530 136 V N 1.285 121.197 119.914 -0.003 0.000 3.178 136 V HA 0.569 4.689 4.120 -0.000 0.000 0.302 136 V C 0.351 176.429 176.094 -0.027 0.000 1.262 136 V CA -0.430 61.868 62.300 -0.004 0.000 1.030 136 V CB 2.009 33.837 31.823 0.008 0.000 1.074 136 V HN 0.965 nan 8.190 nan 0.000 0.438 137 T N 0.482 115.026 114.554 -0.016 0.000 3.244 137 T HA 0.452 4.802 4.350 -0.000 0.000 0.422 137 T C 0.286 174.958 174.700 -0.047 0.000 1.121 137 T CA 1.153 63.234 62.100 -0.032 0.000 1.112 137 T CB 0.637 69.513 68.868 0.013 0.000 1.369 137 T HN 0.661 nan 8.240 nan 0.000 0.513 138 L N -2.354 118.849 121.223 -0.032 0.000 3.438 138 L HA 0.592 4.931 4.340 -0.000 0.000 0.222 138 L C 0.369 177.298 176.870 0.098 0.000 1.602 138 L CA 0.162 55.009 54.840 0.011 0.000 1.678 138 L CB 0.255 42.289 42.059 -0.042 0.000 1.674 138 L HN 1.260 nan 8.230 nan 0.000 0.548 139 G N -1.422 107.518 108.800 0.232 0.000 2.325 139 G HA2 0.164 4.124 3.960 -0.000 0.000 0.285 139 G HA3 0.164 4.124 3.960 -0.000 0.000 0.285 139 G C -0.645 174.534 174.900 0.465 0.000 1.303 139 G CA 0.053 45.368 45.100 0.357 0.000 0.970 139 G HN 0.896 nan 8.290 nan 0.000 0.490 140 c N -1.876 116.864 118.600 0.232 0.000 4.957 140 c HA 0.569 5.138 4.570 -0.000 0.000 0.458 140 c C 0.393 174.506 174.090 0.038 0.000 0.924 140 c CA 1.352 57.691 56.329 0.017 0.000 2.440 140 c CB -1.125 41.173 42.510 -0.352 0.000 2.982 140 c HN 2.588 nan 8.230 nan 0.000 0.375 141 L N 1.545 122.816 121.223 0.080 0.000 0.707 141 L HA -0.024 4.316 4.340 -0.000 0.000 0.358 141 L C -0.752 176.197 176.870 0.131 0.000 1.005 141 L CA 1.868 56.768 54.840 0.099 0.000 1.219 141 L CB -0.751 41.360 42.059 0.088 0.000 0.031 141 L HN 1.284 nan 8.230 nan 0.000 0.135 142 V N 1.421 121.429 119.914 0.157 0.000 3.204 142 V HA 0.962 5.082 4.120 -0.000 0.000 0.298 142 V C -0.776 175.461 176.094 0.239 0.000 1.328 142 V CA -0.073 62.357 62.300 0.216 0.000 1.035 142 V CB 2.256 34.132 31.823 0.089 0.000 1.095 142 V HN 1.334 nan 8.190 nan 0.000 0.442 143 K N 1.195 121.783 120.400 0.312 0.000 2.660 143 K HA 0.654 4.974 4.320 -0.000 0.000 0.285 143 K C -0.333 176.460 176.600 0.322 0.000 0.997 143 K CA 0.274 56.731 56.287 0.284 0.000 0.861 143 K CB 1.638 34.198 32.500 0.100 0.000 1.469 143 K HN 2.720 nan 8.250 nan 0.000 0.395 144 G N 2.409 111.383 108.800 0.290 0.000 2.643 144 G HA2 -0.121 3.838 3.960 -0.000 0.000 0.280 144 G HA3 -0.121 3.838 3.960 -0.000 0.000 0.280 144 G C -1.240 173.857 174.900 0.329 0.000 1.120 144 G CA 0.451 45.699 45.100 0.248 0.000 1.165 144 G HN 1.083 nan 8.290 nan 0.000 0.540 145 Y N -2.292 118.096 120.300 0.147 0.000 2.609 145 Y HA 0.787 5.337 4.550 -0.001 0.000 0.336 145 Y C -0.426 175.548 175.900 0.124 0.000 1.129 145 Y CA -2.261 55.912 58.100 0.121 0.000 1.040 145 Y CB 1.145 39.654 38.460 0.081 0.000 1.310 145 Y HN 0.243 nan 8.280 nan 0.000 0.460 146 F N 1.603 121.538 119.950 -0.024 0.000 2.993 146 F HA 0.442 4.968 4.527 -0.000 0.000 0.338 146 F C -2.086 173.599 175.800 -0.192 0.000 1.199 146 F CA -1.198 56.641 58.000 -0.269 0.000 1.069 146 F CB 0.334 39.255 39.000 -0.132 0.000 1.294 146 F HN 0.372 nan 8.300 nan 0.000 0.513 147 P HA -0.021 nan 4.420 nan 0.000 0.210 147 P C 0.632 177.899 177.300 -0.056 0.000 1.192 147 P CA 1.825 64.996 63.100 0.117 0.000 0.913 147 P CB 0.576 32.397 31.700 0.202 0.000 0.774 148 E N -4.060 116.094 120.200 -0.077 0.000 2.054 148 E HA 0.013 4.363 4.350 -0.000 0.000 0.275 148 E C -1.975 174.656 176.600 0.052 0.000 1.062 148 E CA -0.062 56.273 56.400 -0.109 0.000 2.018 148 E CB -0.805 28.862 29.700 -0.056 0.000 3.073 148 E HN 0.051 nan 8.360 nan 0.000 1.082 149 P HA 0.439 nan 4.420 nan 0.000 0.329 149 P C -0.748 176.507 177.300 -0.074 0.000 1.319 149 P CA -0.124 62.965 63.100 -0.019 0.000 0.742 149 P CB 1.088 32.739 31.700 -0.082 0.000 1.564 150 V N -2.368 117.485 119.914 -0.102 0.000 2.532 150 V HA 0.293 4.413 4.120 -0.000 0.000 0.261 150 V C -1.868 174.197 176.094 -0.050 0.000 1.805 150 V CA 0.019 62.248 62.300 -0.118 0.000 0.792 150 V CB 0.794 32.517 31.823 -0.167 0.000 1.343 150 V HN 1.038 nan 8.190 nan 0.000 0.443 151 T N 3.953 118.478 114.554 -0.049 0.000 2.892 151 T HA 0.739 5.089 4.350 -0.000 0.000 0.311 151 T C 0.227 174.904 174.700 -0.040 0.000 1.033 151 T CA -0.031 62.053 62.100 -0.027 0.000 0.991 151 T CB 1.142 69.998 68.868 -0.021 0.000 0.981 151 T HN 1.069 nan 8.240 nan 0.000 0.457 152 V N 2.605 122.499 119.914 -0.033 0.000 4.510 152 V HA 0.494 4.614 4.120 -0.000 0.000 0.153 152 V C 1.005 177.061 176.094 -0.063 0.000 1.194 152 V CA -0.218 62.031 62.300 -0.085 0.000 1.217 152 V CB -0.804 30.968 31.823 -0.085 0.000 1.157 152 V HN 1.248 nan 8.190 nan 0.000 0.363 153 T N -1.533 113.011 114.554 -0.017 0.000 0.541 153 T HA -0.143 4.207 4.350 -0.000 0.000 0.774 153 T C -1.154 173.581 174.700 0.059 0.000 0.992 153 T CA -0.234 61.969 62.100 0.172 0.000 4.077 153 T CB -0.572 68.366 68.868 0.117 0.000 2.303 153 T HN 0.609 nan 8.240 nan 0.000 0.398 154 W N 3.598 124.873 121.300 -0.042 0.000 2.342 154 W HA 0.418 5.077 4.660 -0.000 0.000 0.310 154 W C 1.018 177.513 176.519 -0.041 0.000 1.128 154 W CA -0.357 56.959 57.345 -0.049 0.000 1.322 154 W CB 0.502 29.920 29.460 -0.070 0.000 1.251 154 W HN 0.939 nan 8.180 nan 0.000 0.439 155 N N 3.191 121.922 118.700 0.052 0.000 2.438 155 N HA -0.306 4.434 4.740 -0.000 0.000 0.295 155 N C 0.902 176.436 175.510 0.040 0.000 1.416 155 N CA 0.845 53.916 53.050 0.035 0.000 0.646 155 N CB 0.030 38.553 38.487 0.060 0.000 0.955 155 N HN 0.600 nan 8.380 nan 0.000 0.502 156 S N 2.152 117.859 115.700 0.012 0.000 4.149 156 S HA -0.300 4.169 4.470 -0.000 0.000 0.536 156 S C 0.885 175.504 174.600 0.032 0.000 1.562 156 S CA 2.418 60.627 58.200 0.015 0.000 3.928 156 S CB -1.369 61.842 63.200 0.018 0.000 1.486 156 S HN 1.457 nan 8.310 nan 0.000 0.455 157 G N -0.618 108.209 108.800 0.045 0.000 5.482 157 G HA2 0.506 4.466 3.960 -0.000 0.000 0.208 157 G HA3 0.506 4.466 3.960 -0.000 0.000 0.208 157 G C 0.489 175.425 174.900 0.059 0.000 0.756 157 G CA 1.084 46.216 45.100 0.054 0.000 0.682 157 G HN 0.573 nan 8.290 nan 0.000 0.405 158 S N -0.025 115.720 115.700 0.075 0.000 2.414 158 S HA 0.002 4.472 4.470 -0.000 0.000 0.225 158 S C 1.311 175.937 174.600 0.044 0.000 1.041 158 S CA 0.671 58.910 58.200 0.066 0.000 1.114 158 S CB -0.245 63.007 63.200 0.086 0.000 1.064 158 S HN 0.347 nan 8.310 nan 0.000 0.420 159 L N 0.445 121.696 121.223 0.046 0.000 2.456 159 L HA 0.242 4.581 4.340 -0.000 0.000 0.257 159 L C 0.799 177.670 176.870 0.002 0.000 1.162 159 L CA -0.200 54.632 54.840 -0.014 0.000 0.808 159 L CB 1.453 43.445 42.059 -0.111 0.000 1.136 159 L HN 0.313 nan 8.230 nan 0.000 0.466 160 S N -1.146 114.540 115.700 -0.022 0.000 3.019 160 S HA 0.092 4.562 4.470 -0.000 0.000 0.258 160 S C 0.266 174.849 174.600 -0.028 0.000 1.082 160 S CA -0.247 57.947 58.200 -0.010 0.000 0.836 160 S CB 0.861 64.060 63.200 -0.003 0.000 0.834 160 S HN 0.538 nan 8.310 nan 0.000 0.457 161 S N -0.771 114.902 115.700 -0.046 0.000 2.607 161 S HA 0.604 5.074 4.470 -0.000 0.000 0.303 161 S C 0.797 175.346 174.600 -0.085 0.000 1.086 161 S CA 0.300 58.470 58.200 -0.050 0.000 0.995 161 S CB 1.345 64.525 63.200 -0.032 0.000 1.084 161 S HN 0.919 nan 8.310 nan 0.000 0.507 162 G N 0.533 109.293 108.800 -0.066 0.000 2.284 162 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.230 162 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.230 162 G C 0.262 175.080 174.900 -0.137 0.000 1.021 162 G CA 0.161 45.210 45.100 -0.084 0.000 0.619 162 G HN 1.326 nan 8.290 nan 0.000 0.510 163 V N 1.688 121.479 119.914 -0.205 0.000 2.743 163 V HA 0.814 4.934 4.120 -0.000 0.000 0.301 163 V C 0.092 176.085 176.094 -0.168 0.000 1.057 163 V CA 0.338 62.432 62.300 -0.342 0.000 1.006 163 V CB 1.341 32.971 31.823 -0.322 0.000 1.024 163 V HN 1.207 nan 8.190 nan 0.000 0.473 164 H N 0.961 119.937 119.070 -0.156 0.000 2.733 164 H HA 0.326 4.881 4.556 -0.000 0.000 0.230 164 H C -0.207 174.924 175.328 -0.329 0.000 1.402 164 H CA 0.045 55.947 56.048 -0.244 0.000 1.464 164 H CB -0.635 28.922 29.762 -0.341 0.000 1.877 164 H HN 0.780 nan 8.280 nan 0.000 0.593 165 T N 0.411 114.927 114.554 -0.063 0.000 2.758 165 T HA 0.061 4.411 4.350 -0.000 0.000 0.281 165 T C 0.343 175.040 174.700 -0.006 0.000 0.963 165 T CA -0.148 61.984 62.100 0.053 0.000 1.201 165 T CB -0.453 68.491 68.868 0.126 0.000 0.906 165 T HN 0.322 nan 8.240 nan 0.000 0.528 166 F N 4.914 124.950 119.950 0.142 0.000 2.378 166 F HA 0.348 4.875 4.527 -0.000 0.000 0.290 166 F C -0.656 175.202 175.800 0.097 0.000 1.282 166 F CA -1.294 56.779 58.000 0.122 0.000 1.278 166 F CB -0.309 38.759 39.000 0.114 0.000 1.364 166 F HN 0.527 nan 8.300 nan 0.000 0.514 167 P HA 0.445 nan 4.420 nan 0.000 0.301 167 P C -1.164 176.230 177.300 0.157 0.000 1.309 167 P CA -0.447 62.762 63.100 0.180 0.000 0.782 167 P CB 0.951 32.733 31.700 0.138 0.000 1.282 168 A N -0.512 122.370 122.820 0.103 0.000 2.445 168 A HA 0.674 4.994 4.320 -0.000 0.000 0.270 168 A C 0.014 177.550 177.584 -0.080 0.000 1.495 168 A CA -0.036 52.026 52.037 0.041 0.000 0.840 168 A CB -0.166 18.855 19.000 0.035 0.000 1.472 168 A HN 0.581 nan 8.150 nan 0.000 0.541 169 V N -1.884 117.869 119.914 -0.268 0.000 2.952 169 V HA 0.471 4.591 4.120 -0.000 0.000 0.262 169 V C -2.486 173.344 176.094 -0.439 0.000 1.859 169 V CA -0.005 62.129 62.300 -0.277 0.000 0.919 169 V CB 1.522 33.263 31.823 -0.137 0.000 1.378 169 V HN 2.303 nan 8.190 nan 0.000 0.440 170 L N 2.116 123.142 121.223 -0.328 0.000 2.902 170 L HA 0.618 4.958 4.340 -0.000 0.000 0.261 170 L C -0.388 176.395 176.870 -0.146 0.000 0.928 170 L CA 0.321 54.987 54.840 -0.289 0.000 1.024 170 L CB 1.150 42.913 42.059 -0.493 0.000 1.629 170 L HN 0.856 nan 8.230 nan 0.000 0.478 171 Q N 1.204 120.956 119.800 -0.081 0.000 2.391 171 Q HA 0.395 4.735 4.340 -0.000 0.000 0.243 171 Q C 0.381 176.378 176.000 -0.005 0.000 0.874 171 Q CA 0.543 56.323 55.803 -0.039 0.000 0.950 171 Q CB 0.758 29.477 28.738 -0.033 0.000 1.103 171 Q HN 0.829 nan 8.270 nan 0.000 0.544 172 S N -0.481 115.226 115.700 0.011 0.000 2.759 172 S HA 0.231 4.700 4.470 -0.000 0.000 0.310 172 S C -0.655 174.023 174.600 0.130 0.000 1.123 172 S CA -0.684 57.550 58.200 0.056 0.000 0.959 172 S CB 1.180 64.409 63.200 0.048 0.000 1.172 172 S HN 0.182 nan 8.310 nan 0.000 0.539 173 D N 1.714 122.234 120.400 0.201 0.000 2.826 173 D HA 0.225 4.865 4.640 -0.000 0.000 0.247 173 D C -0.612 176.042 176.300 0.590 0.000 1.238 173 D CA 0.322 54.599 54.000 0.462 0.000 0.894 173 D CB -1.055 39.867 40.800 0.202 0.000 1.100 173 D HN 0.314 nan 8.370 nan 0.000 0.453 174 L N -2.195 119.218 121.223 0.316 0.000 2.410 174 L HA 0.495 4.835 4.340 -0.000 0.000 0.270 174 L C -0.553 176.351 176.870 0.058 0.000 0.983 174 L CA -1.327 53.644 54.840 0.219 0.000 0.822 174 L CB 0.762 42.898 42.059 0.128 0.000 1.285 174 L HN -0.189 nan 8.230 nan 0.000 0.409 175 Y N 0.652 120.735 120.300 -0.361 0.000 2.392 175 Y HA 0.788 5.337 4.550 -0.000 0.000 0.323 175 Y C 1.185 176.919 175.900 -0.277 0.000 1.291 175 Y CA 0.241 58.006 58.100 -0.559 0.000 1.345 175 Y CB 2.239 39.939 38.460 -1.266 0.000 1.320 175 Y HN 0.926 nan 8.280 nan 0.000 0.518 176 T N -1.460 113.111 114.554 0.029 0.000 2.584 176 T HA 0.692 5.042 4.350 -0.000 0.000 0.273 176 T C -1.235 173.669 174.700 0.341 0.000 0.978 176 T CA -0.405 61.827 62.100 0.219 0.000 1.159 176 T CB 1.399 70.309 68.868 0.070 0.000 1.556 176 T HN 0.662 nan 8.240 nan 0.000 0.472 177 L N -1.538 119.814 121.223 0.216 0.000 2.486 177 L HA 0.684 5.024 4.340 -0.000 0.000 0.286 177 L C -0.130 176.838 176.870 0.162 0.000 0.708 177 L CA 0.481 55.448 54.840 0.211 0.000 1.158 177 L CB 0.403 42.589 42.059 0.212 0.000 1.666 177 L HN 1.152 nan 8.230 nan 0.000 0.340 178 S N -1.411 114.404 115.700 0.192 0.000 4.987 178 S HA 0.408 4.878 4.470 -0.000 0.000 0.221 178 S C -1.739 173.044 174.600 0.305 0.000 1.194 178 S CA 1.133 59.458 58.200 0.208 0.000 1.457 178 S CB -0.791 62.499 63.200 0.149 0.000 1.616 178 S HN 2.558 nan 8.310 nan 0.000 0.359 179 S N 0.178 116.191 115.700 0.521 0.000 3.031 179 S HA 0.255 4.725 4.470 -0.000 0.000 0.856 179 S C -0.782 174.097 174.600 0.464 0.000 0.982 179 S CA 0.479 58.951 58.200 0.453 0.000 1.334 179 S CB -2.134 61.303 63.200 0.396 0.000 0.950 179 S HN 2.251 nan 8.310 nan 0.000 0.240 180 S N 2.013 117.798 115.700 0.140 0.000 2.566 180 S HA 0.769 5.239 4.470 -0.000 0.000 0.273 180 S C 0.042 174.335 174.600 -0.512 0.000 1.157 180 S CA -0.409 57.782 58.200 -0.016 0.000 0.938 180 S CB 1.133 64.373 63.200 0.067 0.000 1.087 180 S HN 2.136 nan 8.310 nan 0.000 0.474 181 V N 0.012 119.471 119.914 -0.757 0.000 3.262 181 V HA 0.945 5.064 4.120 -0.000 0.000 0.313 181 V C -0.125 175.723 176.094 -0.409 0.000 1.070 181 V CA -0.607 61.201 62.300 -0.820 0.000 1.049 181 V CB 1.107 32.174 31.823 -1.259 0.000 1.157 181 V HN 1.070 nan 8.190 nan 0.000 0.454 182 T N 0.384 114.744 114.554 -0.323 0.000 4.096 182 T HA 0.563 4.912 4.350 -0.000 0.000 0.336 182 T C -0.941 173.670 174.700 -0.149 0.000 0.820 182 T CA -0.331 61.661 62.100 -0.180 0.000 0.986 182 T CB 0.797 69.610 68.868 -0.091 0.000 1.077 182 T HN 0.826 nan 8.240 nan 0.000 0.466 183 V N 3.951 123.779 119.914 -0.144 0.000 3.120 183 V HA 0.450 4.569 4.120 -0.000 0.000 0.303 183 V C -2.150 173.911 176.094 -0.054 0.000 1.238 183 V CA -1.709 60.534 62.300 -0.095 0.000 1.008 183 V CB 2.517 34.271 31.823 -0.115 0.000 1.064 183 V HN 0.423 nan 8.190 nan 0.000 0.434 184 P HA 0.256 nan 4.420 nan 0.000 0.220 184 P C 0.226 177.633 177.300 0.178 0.000 1.154 184 P CA 0.728 63.873 63.100 0.075 0.000 0.830 184 P CB 0.441 32.179 31.700 0.063 0.000 0.803 185 S N -3.720 112.069 115.700 0.148 0.000 2.640 185 S HA 0.367 4.836 4.470 -0.000 0.000 0.276 185 S C -0.076 174.615 174.600 0.152 0.000 1.170 185 S CA 0.152 58.512 58.200 0.267 0.000 1.046 185 S CB 0.130 63.523 63.200 0.322 0.000 1.229 185 S HN 0.082 nan 8.310 nan 0.000 0.464 186 S N -0.952 114.850 115.700 0.170 0.000 3.763 186 S HA 0.143 4.612 4.470 -0.000 0.000 0.118 186 S C -0.734 173.929 174.600 0.104 0.000 0.813 186 S CA 1.085 59.347 58.200 0.104 0.000 1.439 186 S CB -0.160 63.085 63.200 0.075 0.000 1.237 186 S HN 1.037 nan 8.310 nan 0.000 0.332 187 T N 1.088 115.735 114.554 0.154 0.000 4.940 187 T HA 0.250 4.600 4.350 -0.000 0.000 0.259 187 T C -1.406 173.412 174.700 0.197 0.000 0.926 187 T CA 0.159 62.334 62.100 0.124 0.000 1.029 187 T CB -0.502 68.418 68.868 0.086 0.000 0.795 187 T HN 0.634 nan 8.240 nan 0.000 0.432 188 W N 3.279 124.584 121.300 0.009 0.000 2.785 188 W HA 0.749 5.408 4.660 -0.001 0.000 0.333 188 W C -2.469 174.057 176.519 0.011 0.000 1.062 188 W CA -1.650 55.702 57.345 0.013 0.000 1.233 188 W CB 1.617 31.087 29.460 0.016 0.000 1.413 188 W HN -0.036 nan 8.180 nan 0.000 0.489 189 P HA 0.347 nan 4.420 nan 0.000 0.202 189 P C -0.266 176.575 177.300 -0.764 0.000 1.044 189 P CA 0.332 63.014 63.100 -0.697 0.000 1.005 189 P CB 1.429 32.965 31.700 -0.274 0.000 0.799 190 S N -0.951 114.587 115.700 -0.270 0.000 2.690 190 S HA 0.186 4.656 4.470 -0.000 0.000 0.227 190 S C 0.236 174.956 174.600 0.200 0.000 0.750 190 S CA -0.382 57.844 58.200 0.045 0.000 1.015 190 S CB 0.862 64.052 63.200 -0.017 0.000 1.556 190 S HN 0.150 nan 8.310 nan 0.000 0.487 191 E N 1.430 121.824 120.200 0.324 0.000 3.275 191 E HA 0.178 4.528 4.350 -0.000 0.000 0.182 191 E C 0.361 177.107 176.600 0.244 0.000 1.217 191 E CA 0.155 56.695 56.400 0.233 0.000 1.276 191 E CB 0.422 30.213 29.700 0.152 0.000 1.980 191 E HN 0.180 nan 8.360 nan 0.000 0.516 192 T N 1.004 115.715 114.554 0.263 0.000 2.752 192 T HA 0.283 4.633 4.350 -0.000 0.000 0.295 192 T C 0.225 174.914 174.700 -0.019 0.000 0.923 192 T CA 0.320 62.500 62.100 0.134 0.000 1.112 192 T CB 0.419 69.360 68.868 0.122 0.000 0.884 192 T HN 0.199 nan 8.240 nan 0.000 0.525 193 V N 1.489 121.375 119.914 -0.048 0.000 4.500 193 V HA 0.268 4.388 4.120 -0.000 0.000 0.499 193 V C 0.237 176.352 176.094 0.035 0.000 1.864 193 V CA -0.556 61.648 62.300 -0.159 0.000 2.141 193 V CB -0.766 30.862 31.823 -0.324 0.000 1.043 193 V HN 0.737 nan 8.190 nan 0.000 0.481 194 T N 1.594 116.184 114.554 0.059 0.000 2.943 194 T HA 0.662 5.011 4.350 -0.000 0.000 0.284 194 T C -0.089 174.568 174.700 -0.071 0.000 1.015 194 T CA 0.107 62.218 62.100 0.018 0.000 1.042 194 T CB 2.248 71.102 68.868 -0.024 0.000 1.055 194 T HN 0.725 nan 8.240 nan 0.000 0.500 195 c N 2.775 121.154 118.600 -0.369 0.000 2.397 195 c HA 0.814 5.384 4.570 -0.000 0.000 0.343 195 c C -0.496 173.329 174.090 -0.441 0.000 1.188 195 c CA -0.769 55.080 56.329 -0.801 0.000 1.992 195 c CB -0.389 41.150 42.510 -1.620 0.000 2.358 195 c HN 1.127 nan 8.230 nan 0.000 0.518 196 N N 3.075 121.551 118.700 -0.372 0.000 2.369 196 N HA 0.606 5.345 4.740 -0.000 0.000 0.287 196 N C -0.649 174.742 175.510 -0.198 0.000 1.067 196 N CA -0.827 52.085 53.050 -0.229 0.000 0.888 196 N CB 1.986 40.390 38.487 -0.139 0.000 1.616 196 N HN 0.747 nan 8.380 nan 0.000 0.482 197 V N 0.006 119.817 119.914 -0.172 0.000 3.613 197 V HA 1.008 5.127 4.120 -0.000 0.000 0.283 197 V C 0.508 176.553 176.094 -0.081 0.000 1.052 197 V CA -0.158 62.063 62.300 -0.131 0.000 0.937 197 V CB 0.664 32.405 31.823 -0.136 0.000 1.241 197 V HN 1.044 nan 8.190 nan 0.000 0.429 198 A N -1.111 121.679 122.820 -0.049 0.000 2.524 198 A HA 0.904 5.224 4.320 -0.000 0.000 0.303 198 A C -0.874 176.753 177.584 0.072 0.000 1.195 198 A CA -0.232 51.799 52.037 -0.009 0.000 0.651 198 A CB 1.271 20.259 19.000 -0.021 0.000 1.323 198 A HN 1.541 nan 8.150 nan 0.000 0.479 199 H N -1.832 117.193 119.070 -0.074 0.000 2.883 199 H HA 0.433 4.989 4.556 -0.000 0.000 0.266 199 H C -2.440 172.865 175.328 -0.037 0.000 1.446 199 H CA 0.376 56.382 56.048 -0.070 0.000 1.179 199 H CB 1.488 31.198 29.762 -0.087 0.000 1.806 199 H HN 0.424 nan 8.280 nan 0.000 0.467 200 P HA 0.316 nan 4.420 nan 0.000 0.249 200 P C 0.262 177.621 177.300 0.099 0.000 1.177 200 P CA 1.076 64.168 63.100 -0.014 0.000 0.879 200 P CB 0.982 32.624 31.700 -0.097 0.000 1.083 201 A N 0.905 123.901 122.820 0.293 0.000 1.884 201 A HA 0.099 4.419 4.320 -0.000 0.000 0.212 201 A C 1.548 179.222 177.584 0.149 0.000 1.265 201 A CA 1.050 53.227 52.037 0.234 0.000 0.626 201 A CB -1.096 18.069 19.000 0.275 0.000 0.943 201 A HN 0.209 nan 8.150 nan 0.000 0.466 202 S N 1.565 117.330 115.700 0.109 0.000 3.517 202 S HA 0.204 4.674 4.470 -0.000 0.000 0.284 202 S C -0.151 174.453 174.600 0.007 0.000 1.260 202 S CA -0.091 58.074 58.200 -0.059 0.000 0.975 202 S CB -0.924 62.106 63.200 -0.284 0.000 1.540 202 S HN 0.263 nan 8.310 nan 0.000 0.506 203 S N 4.572 120.287 115.700 0.024 0.000 3.911 203 S HA 0.189 4.659 4.470 -0.000 0.000 0.188 203 S C 0.170 174.765 174.600 -0.007 0.000 1.147 203 S CA -0.167 58.044 58.200 0.019 0.000 0.961 203 S CB -0.646 62.563 63.200 0.015 0.000 1.582 203 S HN 0.823 nan 8.310 nan 0.000 0.458 204 T N 1.005 115.548 114.554 -0.019 0.000 2.731 204 T HA 0.525 4.875 4.350 -0.000 0.000 0.300 204 T C 0.001 174.672 174.700 -0.048 0.000 1.283 204 T CA -0.917 61.159 62.100 -0.040 0.000 1.005 204 T CB 2.060 70.893 68.868 -0.058 0.000 1.420 204 T HN 0.233 nan 8.240 nan 0.000 0.503 205 K N -0.444 119.919 120.400 -0.061 0.000 1.902 205 K HA 0.599 4.919 4.320 -0.000 0.000 0.309 205 K C 1.413 177.955 176.600 -0.096 0.000 0.941 205 K CA -0.452 55.791 56.287 -0.073 0.000 0.607 205 K CB -0.310 32.156 32.500 -0.058 0.000 3.432 205 K HN 0.248 nan 8.250 nan 0.000 1.214 206 V N 1.222 121.080 119.914 -0.093 0.000 2.294 206 V HA -0.274 3.846 4.120 -0.000 0.000 0.232 206 V C 0.299 176.329 176.094 -0.106 0.000 0.982 206 V CA 1.910 64.147 62.300 -0.105 0.000 1.014 206 V CB -0.935 30.839 31.823 -0.083 0.000 0.667 206 V HN 0.863 nan 8.190 nan 0.000 0.497 207 D N -2.156 118.194 120.400 -0.082 0.000 10.912 207 D HA -0.060 4.580 4.640 -0.000 0.000 0.354 207 D C 0.130 176.378 176.300 -0.086 0.000 3.124 207 D CA 1.096 55.049 54.000 -0.079 0.000 2.650 207 D CB 0.027 40.775 40.800 -0.087 0.000 1.178 207 D HN 0.729 nan 8.370 nan 0.000 0.937 208 K N -0.892 119.467 120.400 -0.069 0.000 4.374 208 K HA -0.145 4.174 4.320 -0.000 0.000 0.507 208 K C -0.291 176.284 176.600 -0.041 0.000 1.823 208 K CA 1.754 58.004 56.287 -0.062 0.000 0.896 208 K CB -1.470 30.976 32.500 -0.091 0.000 1.416 208 K HN 0.988 nan 8.250 nan 0.000 0.485 209 K N -0.388 119.992 120.400 -0.035 0.000 2.578 209 K HA 0.810 5.129 4.320 -0.000 0.000 0.287 209 K C -1.230 175.367 176.600 -0.005 0.000 1.010 209 K CA -0.967 55.312 56.287 -0.014 0.000 0.889 209 K CB 1.927 34.428 32.500 0.002 0.000 1.514 209 K HN 0.492 nan 8.250 nan 0.000 0.424 210 I N 0.811 121.388 120.570 0.011 0.000 2.582 210 I HA 0.432 4.602 4.170 -0.000 0.000 0.292 210 I C -1.688 174.454 176.117 0.041 0.000 1.066 210 I CA -0.941 60.374 61.300 0.025 0.000 1.053 210 I CB 2.269 40.283 38.000 0.024 0.000 1.241 210 I HN 0.518 nan 8.210 nan 0.000 0.421 211 V N 10.064 130.007 119.914 0.047 0.000 2.294 211 V HA 0.722 4.841 4.120 -0.000 0.000 0.272 211 V C -2.381 173.747 176.094 0.057 0.000 1.027 211 V CA -0.969 61.364 62.300 0.055 0.000 0.823 211 V CB 0.623 32.476 31.823 0.050 0.000 1.030 211 V HN 0.875 nan 8.190 nan 0.000 0.457 212 P HA 0.668 nan 4.420 nan 0.000 0.349 212 P C -0.928 176.455 177.300 0.138 0.000 1.064 212 P CA -0.710 62.427 63.100 0.061 0.000 0.734 212 P CB 1.465 33.153 31.700 -0.020 0.000 1.491 213 R N -2.042 118.580 120.500 0.203 0.000 4.015 213 R HA -0.011 4.329 4.340 -0.000 0.000 0.412 213 R C -0.893 175.539 176.300 0.220 0.000 0.241 213 R CA 0.845 57.180 56.100 0.391 0.000 1.314 213 R CB -1.889 28.660 30.300 0.416 0.000 1.116 213 R HN 0.786 nan 8.270 nan 0.000 0.506 214 D N -1.867 118.644 120.400 0.185 0.000 2.855 214 D HA 0.188 4.828 4.640 -0.000 0.000 0.247 214 D C -0.492 175.850 176.300 0.071 0.000 1.066 214 D CA 0.203 54.267 54.000 0.108 0.000 0.758 214 D CB 0.471 41.330 40.800 0.097 0.000 2.338 214 D HN 0.822 nan 8.370 nan 0.000 0.460 215 C N 0.000 119.327 119.300 0.045 0.000 2.653 215 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 215 C CA 0.000 59.032 59.018 0.023 0.000 1.963 215 C CB 0.000 27.750 27.740 0.017 0.000 2.134 215 C HN 0.000 nan 8.230 nan 0.000 0.568