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 1r44_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEIGFTFLDE IVHGVRWDAK YATWDNFTGK PVDGYEVNRI VGTYELAESL DATA SEQUENCE LKAKELAATQ GYGLLLWDGY RPKRAVNCFM QWAAQPENNL TKESYYPNID DATA SEQUENCE RTEMISKGYV ASKSSHSRGS AIDLTLYRLD TGELVPMGSR FDFMDERSHH DATA SEQUENCE AANGISCNEA QNRRRLRSIM ENSGFEAYSL EWWHYVLRDE PYPNSYFDFP DATA SEQUENCE VK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.062 176.300 -0.396 0.000 1.140 1 M CA 0.000 55.116 55.300 -0.306 0.000 0.988 1 M CB 0.000 32.396 32.600 -0.340 0.000 1.302 2 E N 2.396 122.171 120.200 -0.710 0.000 2.459 2 E HA 0.280 4.633 4.350 0.006 0.000 0.264 2 E C -0.905 175.391 176.600 -0.507 0.000 1.055 2 E CA 0.177 56.040 56.400 -0.896 0.000 0.957 2 E CB 0.502 28.947 29.700 -2.093 0.000 0.952 2 E HN 0.625 nan 8.360 nan 0.000 0.448 3 I N 3.395 123.759 120.570 -0.344 0.000 2.529 3 I HA 0.336 4.509 4.170 0.006 0.000 0.284 3 I C 1.326 177.439 176.117 -0.006 0.000 1.082 3 I CA 1.602 62.829 61.300 -0.122 0.000 1.406 3 I CB 0.583 38.537 38.000 -0.078 0.000 1.405 3 I HN 0.711 nan 8.210 nan 0.000 0.548 4 G N 5.052 113.924 108.800 0.119 0.000 2.225 4 G HA2 -0.277 3.686 3.960 0.006 0.000 0.254 4 G HA3 -0.277 3.686 3.960 0.006 0.000 0.254 4 G C 0.198 174.972 174.900 -0.210 0.000 0.988 4 G CA 0.078 45.279 45.100 0.169 0.000 0.625 4 G HN 0.460 nan 8.290 nan 0.000 0.527 5 F N 0.222 119.905 119.950 -0.444 0.000 2.497 5 F HA 0.842 5.373 4.527 0.006 0.000 0.331 5 F C 0.681 176.006 175.800 -0.792 0.000 1.060 5 F CA 0.090 57.731 58.000 -0.598 0.000 0.989 5 F CB 2.317 41.004 39.000 -0.521 0.000 1.245 5 F HN 0.097 nan 8.300 nan 0.000 0.486 6 T N 0.467 114.724 114.554 -0.496 0.000 2.802 6 T HA 0.472 4.826 4.350 0.006 0.000 0.311 6 T C -1.621 172.902 174.700 -0.296 0.000 1.405 6 T CA -0.665 61.143 62.100 -0.486 0.000 1.016 6 T CB 0.439 68.947 68.868 -0.599 0.000 1.352 6 T HN 0.163 nan 8.240 nan 0.000 0.498 7 F N 3.733 123.615 119.950 -0.113 0.000 2.471 7 F HA 0.335 4.866 4.527 0.006 0.000 0.365 7 F C 1.717 177.406 175.800 -0.185 0.000 1.095 7 F CA -0.770 57.149 58.000 -0.135 0.000 1.174 7 F CB 0.288 39.207 39.000 -0.134 0.000 1.105 7 F HN 0.468 nan 8.300 nan 0.000 0.535 8 L N 1.977 123.187 121.223 -0.021 0.000 2.187 8 L HA -0.238 4.106 4.340 0.006 0.000 0.213 8 L C 1.774 178.557 176.870 -0.145 0.000 1.100 8 L CA 1.638 56.428 54.840 -0.085 0.000 0.765 8 L CB -0.570 41.449 42.059 -0.066 0.000 0.904 8 L HN 0.620 nan 8.230 nan 0.000 0.437 9 D N -0.658 119.587 120.400 -0.259 0.000 2.264 9 D HA -0.208 4.436 4.640 0.006 0.000 0.208 9 D C 1.644 177.847 176.300 -0.163 0.000 0.966 9 D CA 0.754 54.613 54.000 -0.236 0.000 0.864 9 D CB -0.171 40.334 40.800 -0.491 0.000 0.933 9 D HN 0.345 nan 8.370 nan 0.000 0.499 10 E N -0.439 119.703 120.200 -0.097 0.000 2.427 10 E HA -0.032 4.321 4.350 0.006 0.000 0.196 10 E C 1.201 177.657 176.600 -0.240 0.000 1.028 10 E CA 0.221 56.601 56.400 -0.034 0.000 0.864 10 E CB 0.282 30.050 29.700 0.113 0.000 0.813 10 E HN 0.460 nan 8.360 nan 0.000 0.514 11 I N -0.280 120.118 120.570 -0.286 0.000 3.565 11 I HA 0.004 4.178 4.170 0.006 0.000 0.287 11 I C 0.751 176.642 176.117 -0.377 0.000 1.193 11 I CA 0.542 61.692 61.300 -0.250 0.000 1.402 11 I CB 0.355 38.332 38.000 -0.038 0.000 1.284 11 I HN -0.229 nan 8.210 nan 0.000 0.454 12 V N 3.159 122.908 119.914 -0.274 0.000 2.270 12 V HA 0.190 4.314 4.120 0.006 0.000 0.263 12 V C 1.465 177.485 176.094 -0.123 0.000 1.066 12 V CA -0.382 61.839 62.300 -0.132 0.000 0.857 12 V CB 0.026 31.827 31.823 -0.037 0.000 1.099 12 V HN 0.281 nan 8.190 nan 0.000 0.476 13 H N 4.025 123.143 119.070 0.080 0.000 2.326 13 H HA -0.041 4.518 4.556 0.005 0.000 0.301 13 H C 2.169 177.572 175.328 0.124 0.000 1.081 13 H CA 1.774 57.879 56.048 0.096 0.000 1.334 13 H CB 0.078 29.887 29.762 0.079 0.000 1.385 13 H HN 0.670 nan 8.280 nan 0.000 0.504 14 G N 0.914 109.854 108.800 0.234 0.000 3.181 14 G HA2 0.116 4.079 3.960 0.006 0.000 0.219 14 G HA3 0.116 4.079 3.960 0.006 0.000 0.219 14 G C 0.393 175.422 174.900 0.215 0.000 1.182 14 G CA -0.122 45.098 45.100 0.200 0.000 0.791 14 G HN 0.096 nan 8.290 nan 0.000 0.537 15 V N 0.436 120.483 119.914 0.221 0.000 2.637 15 V HA 0.354 4.477 4.120 0.006 0.000 0.296 15 V C 0.518 176.808 176.094 0.325 0.000 1.046 15 V CA -0.564 61.875 62.300 0.233 0.000 1.066 15 V CB 0.849 32.769 31.823 0.162 0.000 0.968 15 V HN 0.336 nan 8.190 nan 0.000 0.483 16 R N 4.933 125.595 120.500 0.269 0.000 2.410 16 R HA 0.560 4.904 4.340 0.006 0.000 0.288 16 R C -0.971 175.475 176.300 0.243 0.000 1.051 16 R CA -0.026 56.171 56.100 0.161 0.000 1.021 16 R CB 1.049 31.360 30.300 0.019 0.000 1.032 16 R HN 0.831 nan 8.270 nan 0.000 0.481 17 W N 1.269 122.535 121.300 -0.058 0.000 3.074 17 W HA 0.543 5.206 4.660 0.005 0.000 0.332 17 W C -1.810 174.691 176.519 -0.030 0.000 1.253 17 W CA -0.913 56.391 57.345 -0.068 0.000 1.180 17 W CB 1.270 30.716 29.460 -0.024 0.000 1.445 17 W HN 0.444 nan 8.180 nan 0.000 0.573 18 D N 1.863 122.399 120.400 0.227 0.000 2.362 18 D HA 0.302 4.945 4.640 0.006 0.000 0.232 18 D C -1.047 175.402 176.300 0.248 0.000 1.329 18 D CA -0.265 53.827 54.000 0.152 0.000 0.944 18 D CB 0.915 41.809 40.800 0.156 0.000 1.471 18 D HN 0.812 nan 8.370 nan 0.000 0.533 19 A N 4.377 127.372 122.820 0.292 0.000 2.785 19 A HA 0.134 4.457 4.320 0.006 0.000 0.294 19 A C 1.603 179.163 177.584 -0.039 0.000 1.597 19 A CA -0.139 51.981 52.037 0.139 0.000 1.283 19 A CB 0.113 19.256 19.000 0.239 0.000 1.088 19 A HN 0.392 nan 8.150 nan 0.000 0.568 20 K N 1.162 121.453 120.400 -0.181 0.000 2.160 20 K HA -0.184 4.140 4.320 0.006 0.000 0.206 20 K C 0.590 177.062 176.600 -0.214 0.000 1.047 20 K CA 1.745 57.891 56.287 -0.234 0.000 0.930 20 K CB -0.253 32.027 32.500 -0.365 0.000 0.720 20 K HN 0.855 nan 8.250 nan 0.000 0.450 21 Y N -0.515 119.560 120.300 -0.374 0.000 2.511 21 Y HA 0.181 4.735 4.550 0.006 0.000 0.279 21 Y C 1.660 177.192 175.900 -0.614 0.000 1.157 21 Y CA -0.326 57.377 58.100 -0.661 0.000 1.300 21 Y CB -0.384 37.364 38.460 -1.188 0.000 1.052 21 Y HN -0.055 nan 8.280 nan 0.000 0.529 22 A N -0.910 121.778 122.820 -0.221 0.000 2.415 22 A HA 0.340 4.663 4.320 0.006 0.000 0.248 22 A C 0.700 178.185 177.584 -0.164 0.000 1.299 22 A CA 0.323 52.308 52.037 -0.086 0.000 0.899 22 A CB -0.272 18.784 19.000 0.093 0.000 0.997 22 A HN 0.144 nan 8.150 nan 0.000 0.506 23 T N -2.553 111.870 114.554 -0.218 0.000 2.865 23 T HA 0.294 4.648 4.350 0.006 0.000 0.294 23 T C 0.171 174.730 174.700 -0.236 0.000 1.119 23 T CA -0.548 61.485 62.100 -0.113 0.000 1.007 23 T CB 0.785 69.674 68.868 0.035 0.000 1.225 23 T HN 0.419 nan 8.240 nan 0.000 0.515 24 W N 0.638 121.928 121.300 -0.017 0.000 3.047 24 W HA 0.079 4.742 4.660 0.005 0.000 0.250 24 W C 0.590 177.096 176.519 -0.022 0.000 1.314 24 W CA -0.016 57.313 57.345 -0.026 0.000 1.540 24 W CB 0.171 29.626 29.460 -0.007 0.000 1.127 24 W HN 0.623 nan 8.180 nan 0.000 0.679 25 D N 1.688 122.189 120.400 0.167 0.000 2.896 25 D HA 0.015 4.658 4.640 0.006 0.000 0.240 25 D C 0.150 176.497 176.300 0.078 0.000 1.193 25 D CA 0.186 54.273 54.000 0.145 0.000 0.983 25 D CB -0.593 40.294 40.800 0.146 0.000 1.074 25 D HN 0.136 nan 8.370 nan 0.000 0.496 26 N N -0.540 118.114 118.700 -0.077 0.000 2.831 26 N HA 0.099 4.843 4.740 0.006 0.000 0.276 26 N C 0.723 175.787 175.510 -0.744 0.000 1.416 26 N CA -0.792 52.074 53.050 -0.306 0.000 0.799 26 N CB 0.297 38.677 38.487 -0.178 0.000 1.554 26 N HN 0.052 nan 8.380 nan 0.000 0.541 27 F N -0.983 118.260 119.950 -1.179 0.000 2.451 27 F HA 0.022 4.553 4.527 0.005 0.000 0.299 27 F C 2.184 177.419 175.800 -0.942 0.000 1.101 27 F CA 1.014 58.264 58.000 -1.250 0.000 1.436 27 F CB -0.878 37.448 39.000 -1.123 0.000 1.074 27 F HN 0.582 nan 8.300 nan 0.000 0.553 28 T N -3.306 110.531 114.554 -1.194 0.000 3.067 28 T HA 0.373 4.726 4.350 0.006 0.000 0.261 28 T C 1.904 176.430 174.700 -0.291 0.000 1.110 28 T CA 0.649 62.134 62.100 -1.025 0.000 1.113 28 T CB -0.362 67.947 68.868 -0.932 0.000 0.917 28 T HN 0.820 nan 8.240 nan 0.000 0.499 29 G N 1.258 109.916 108.800 -0.237 0.000 2.205 29 G HA2 -0.233 3.731 3.960 0.006 0.000 0.261 29 G HA3 -0.233 3.731 3.960 0.006 0.000 0.261 29 G C 0.013 174.947 174.900 0.057 0.000 0.980 29 G CA 0.503 45.604 45.100 0.001 0.000 0.632 29 G HN 0.757 nan 8.290 nan 0.000 0.533 30 K N 0.018 120.325 120.400 -0.155 0.000 2.409 30 K HA 0.586 4.909 4.320 0.006 0.000 0.252 30 K C -3.065 173.171 176.600 -0.607 0.000 1.036 30 K CA -2.429 53.634 56.287 -0.374 0.000 0.871 30 K CB 1.870 34.246 32.500 -0.206 0.000 1.374 30 K HN -0.097 nan 8.250 nan 0.000 0.459 31 P HA 0.016 nan 4.420 nan 0.000 0.268 31 P C -0.761 176.287 177.300 -0.420 0.000 1.205 31 P CA -0.234 62.487 63.100 -0.632 0.000 0.771 31 P CB 0.490 31.788 31.700 -0.671 0.000 0.858 32 V N 2.834 122.525 119.914 -0.371 0.000 2.567 32 V HA 0.114 4.238 4.120 0.006 0.000 0.289 32 V C 0.577 176.563 176.094 -0.180 0.000 1.049 32 V CA -0.338 61.725 62.300 -0.395 0.000 0.969 32 V CB 1.054 32.478 31.823 -0.664 0.000 0.995 32 V HN 0.514 nan 8.190 nan 0.000 0.471 33 D N 2.875 123.141 120.400 -0.223 0.000 2.487 33 D HA 0.365 5.008 4.640 0.006 0.000 0.243 33 D C 1.063 177.288 176.300 -0.125 0.000 1.154 33 D CA 1.749 55.660 54.000 -0.147 0.000 0.876 33 D CB 0.791 41.496 40.800 -0.158 0.000 1.161 33 D HN 0.912 nan 8.370 nan 0.000 0.478 34 G N 2.901 111.636 108.800 -0.109 0.000 2.213 34 G HA2 -0.258 3.706 3.960 0.006 0.000 0.226 34 G HA3 -0.258 3.706 3.960 0.006 0.000 0.226 34 G C -0.002 174.733 174.900 -0.276 0.000 0.992 34 G CA -0.039 44.939 45.100 -0.203 0.000 0.632 34 G HN 0.498 nan 8.290 nan 0.000 0.511 35 Y N 1.531 121.758 120.300 -0.122 0.000 2.593 35 Y HA 0.561 5.115 4.550 0.006 0.000 0.331 35 Y C 1.207 177.079 175.900 -0.046 0.000 0.986 35 Y CA -0.306 57.756 58.100 -0.063 0.000 1.262 35 Y CB 1.154 39.577 38.460 -0.062 0.000 1.098 35 Y HN 0.264 nan 8.280 nan 0.000 0.506 36 E N 1.520 121.779 120.200 0.098 0.000 2.489 36 E HA 0.183 4.537 4.350 0.006 0.000 0.204 36 E C -0.564 176.102 176.600 0.109 0.000 1.006 36 E CA 0.144 56.591 56.400 0.079 0.000 0.936 36 E CB 1.030 30.765 29.700 0.058 0.000 1.002 36 E HN 0.217 nan 8.360 nan 0.000 0.488 37 V N 1.807 121.815 119.914 0.157 0.000 2.709 37 V HA 0.142 4.266 4.120 0.006 0.000 0.308 37 V C -0.487 175.724 176.094 0.195 0.000 1.062 37 V CA -1.017 61.379 62.300 0.160 0.000 0.901 37 V CB 1.991 33.925 31.823 0.184 0.000 1.003 37 V HN 0.067 nan 8.190 nan 0.000 0.425 38 N N 5.006 123.815 118.700 0.182 0.000 3.178 38 N HA 0.267 5.010 4.740 0.006 0.000 0.300 38 N C -0.197 175.553 175.510 0.399 0.000 1.242 38 N CA 0.186 53.386 53.050 0.250 0.000 1.192 38 N CB -0.330 38.276 38.487 0.198 0.000 1.463 38 N HN 0.618 nan 8.380 nan 0.000 0.539 39 R N 0.627 121.293 120.500 0.276 0.000 2.799 39 R HA 0.492 4.835 4.340 0.006 0.000 0.270 39 R C -0.695 175.639 176.300 0.055 0.000 1.010 39 R CA -0.861 55.264 56.100 0.042 0.000 0.916 39 R CB 1.440 31.622 30.300 -0.197 0.000 1.228 39 R HN 0.130 nan 8.270 nan 0.000 0.469 40 I N 2.479 122.929 120.570 -0.201 0.000 2.312 40 I HA 0.304 4.478 4.170 0.006 0.000 0.290 40 I C 0.025 176.211 176.117 0.115 0.000 1.008 40 I CA -0.609 60.693 61.300 0.004 0.000 1.226 40 I CB 1.251 39.197 38.000 -0.089 0.000 1.371 40 I HN 0.262 nan 8.210 nan 0.000 0.468 41 V N 5.335 125.390 119.914 0.235 0.000 2.713 41 V HA 0.954 5.077 4.120 0.006 0.000 0.307 41 V C 0.531 176.798 176.094 0.288 0.000 1.052 41 V CA -0.276 62.164 62.300 0.233 0.000 0.967 41 V CB 1.915 33.902 31.823 0.274 0.000 1.019 41 V HN 0.999 nan 8.190 nan 0.000 0.459 42 G N 1.067 109.998 108.800 0.218 0.000 2.576 42 G HA2 0.457 4.421 3.960 0.006 0.000 0.290 42 G HA3 0.457 4.421 3.960 0.006 0.000 0.290 42 G C -0.848 173.970 174.900 -0.136 0.000 1.442 42 G CA -0.507 44.694 45.100 0.168 0.000 0.792 42 G HN 0.535 nan 8.290 nan 0.000 0.491 43 T N 0.421 114.757 114.554 -0.364 0.000 2.930 43 T HA 0.151 4.505 4.350 0.006 0.000 0.306 43 T C 1.184 175.670 174.700 -0.357 0.000 1.045 43 T CA 0.368 62.069 62.100 -0.664 0.000 1.134 43 T CB 0.190 68.786 68.868 -0.453 0.000 0.961 43 T HN 0.337 nan 8.240 nan 0.000 0.545 44 Y N 1.618 121.775 120.300 -0.238 0.000 2.241 44 Y HA -0.145 4.408 4.550 0.006 0.000 0.286 44 Y C 2.347 178.176 175.900 -0.118 0.000 1.166 44 Y CA 1.436 59.453 58.100 -0.139 0.000 1.203 44 Y CB -0.204 38.184 38.460 -0.120 0.000 0.977 44 Y HN 0.710 nan 8.280 nan 0.000 0.529 45 E N -0.690 119.512 120.200 0.004 0.000 2.152 45 E HA -0.146 4.208 4.350 0.006 0.000 0.192 45 E C 2.030 178.595 176.600 -0.058 0.000 0.983 45 E CA 0.792 57.159 56.400 -0.056 0.000 0.818 45 E CB -0.419 29.204 29.700 -0.128 0.000 0.758 45 E HN 0.310 nan 8.360 nan 0.000 0.467 46 L N 0.639 121.836 121.223 -0.042 0.000 2.027 46 L HA -0.055 4.289 4.340 0.006 0.000 0.206 46 L C 2.072 179.001 176.870 0.098 0.000 1.074 46 L CA 2.089 56.959 54.840 0.051 0.000 0.745 46 L CB -0.908 41.199 42.059 0.080 0.000 0.898 46 L HN 0.097 nan 8.230 nan 0.000 0.433 47 A N -0.683 122.162 122.820 0.042 0.000 1.883 47 A HA -0.252 4.071 4.320 0.006 0.000 0.217 47 A C 2.160 179.780 177.584 0.060 0.000 1.186 47 A CA 1.919 53.984 52.037 0.046 0.000 0.624 47 A CB -0.736 18.277 19.000 0.021 0.000 0.822 47 A HN 0.622 nan 8.150 nan 0.000 0.444 48 E N -0.283 119.949 120.200 0.053 0.000 2.049 48 E HA -0.155 4.199 4.350 0.006 0.000 0.198 48 E C 2.323 178.946 176.600 0.039 0.000 1.007 48 E CA 1.628 58.048 56.400 0.034 0.000 0.809 48 E CB -0.191 29.511 29.700 0.003 0.000 0.749 48 E HN 0.576 nan 8.360 nan 0.000 0.450 49 S N 0.617 116.335 115.700 0.030 0.000 2.428 49 S HA -0.032 4.441 4.470 0.006 0.000 0.230 49 S C 1.946 176.713 174.600 0.277 0.000 1.014 49 S CA 0.429 58.661 58.200 0.054 0.000 0.957 49 S CB -0.048 63.017 63.200 -0.226 0.000 0.784 49 S HN 0.177 nan 8.310 nan 0.000 0.499 50 L N 0.754 122.156 121.223 0.299 0.000 2.131 50 L HA -0.085 4.258 4.340 0.006 0.000 0.210 50 L C 2.264 179.195 176.870 0.102 0.000 1.092 50 L CA 0.667 55.630 54.840 0.205 0.000 0.759 50 L CB -0.313 41.820 42.059 0.123 0.000 0.903 50 L HN 0.307 nan 8.230 nan 0.000 0.435 51 L N -0.069 121.204 121.223 0.082 0.000 2.056 51 L HA -0.194 4.149 4.340 0.006 0.000 0.207 51 L C 2.444 179.347 176.870 0.056 0.000 1.078 51 L CA 1.770 56.642 54.840 0.053 0.000 0.749 51 L CB -0.511 41.572 42.059 0.040 0.000 0.901 51 L HN 0.109 nan 8.230 nan 0.000 0.433 52 K N -0.528 119.913 120.400 0.068 0.000 2.057 52 K HA -0.076 4.248 4.320 0.006 0.000 0.207 52 K C 2.060 178.700 176.600 0.066 0.000 1.049 52 K CA 1.276 57.599 56.287 0.061 0.000 0.931 52 K CB -0.410 32.125 32.500 0.059 0.000 0.714 52 K HN 0.428 nan 8.250 nan 0.000 0.440 53 A N 2.356 125.233 122.820 0.095 0.000 1.902 53 A HA -0.199 4.125 4.320 0.006 0.000 0.217 53 A C 2.160 179.747 177.584 0.005 0.000 1.181 53 A CA 1.460 53.525 52.037 0.046 0.000 0.623 53 A CB -0.360 18.643 19.000 0.005 0.000 0.818 53 A HN 0.141 nan 8.150 nan 0.000 0.443 54 K N 0.031 120.438 120.400 0.012 0.000 2.026 54 K HA -0.192 4.131 4.320 0.006 0.000 0.208 54 K C 1.866 178.472 176.600 0.010 0.000 1.048 54 K CA 1.914 58.203 56.287 0.004 0.000 0.929 54 K CB -0.251 32.262 32.500 0.022 0.000 0.713 54 K HN 0.659 nan 8.250 nan 0.000 0.439 55 E N 0.615 120.829 120.200 0.023 0.000 2.051 55 E HA -0.199 4.154 4.350 0.006 0.000 0.192 55 E C 1.970 178.581 176.600 0.018 0.000 0.991 55 E CA 1.063 57.477 56.400 0.022 0.000 0.799 55 E CB -0.168 29.548 29.700 0.027 0.000 0.748 55 E HN 0.136 nan 8.360 nan 0.000 0.449 56 L N 0.988 122.224 121.223 0.022 0.000 2.265 56 L HA -0.032 4.311 4.340 0.006 0.000 0.215 56 L C 1.068 177.956 176.870 0.029 0.000 1.117 56 L CA 0.976 55.831 54.840 0.024 0.000 0.782 56 L CB -0.445 41.631 42.059 0.029 0.000 0.914 56 L HN -0.058 nan 8.230 nan 0.000 0.441 57 A N -0.877 121.960 122.820 0.028 0.000 2.993 57 A HA 0.494 4.818 4.320 0.006 0.000 0.281 57 A C 1.152 178.742 177.584 0.009 0.000 1.847 57 A CA 0.675 52.745 52.037 0.055 0.000 1.470 57 A CB -0.903 18.119 19.000 0.038 0.000 1.028 57 A HN 0.582 nan 8.150 nan 0.000 0.604 58 A N 0.611 123.436 122.820 0.009 0.000 1.857 58 A HA 0.264 4.588 4.320 0.006 0.000 0.198 58 A C 1.056 178.625 177.584 -0.025 0.000 1.775 58 A CA 0.452 52.477 52.037 -0.019 0.000 1.281 58 A CB -0.199 18.797 19.000 -0.006 0.000 1.355 58 A HN 0.396 nan 8.150 nan 0.000 0.417 59 T N 3.447 118.010 114.554 0.015 0.000 2.758 59 T HA 0.274 4.627 4.350 0.006 0.000 0.249 59 T C -0.399 174.309 174.700 0.013 0.000 1.011 59 T CA 0.696 62.822 62.100 0.042 0.000 1.301 59 T CB -0.788 68.140 68.868 0.100 0.000 0.992 59 T HN 0.517 nan 8.240 nan 0.000 0.549 60 Q N 0.406 120.126 119.800 -0.133 0.000 0.611 60 Q HA -0.141 4.203 4.340 0.006 0.000 0.202 60 Q C 0.545 176.318 176.000 -0.378 0.000 1.113 60 Q CA 1.014 56.594 55.803 -0.372 0.000 0.197 60 Q CB -1.380 26.888 28.738 -0.783 0.000 5.589 60 Q HN 0.828 nan 8.270 nan 0.000 0.297 61 G N 1.042 109.585 108.800 -0.428 0.000 3.064 61 G HA2 0.426 4.390 3.960 0.006 0.000 0.286 61 G HA3 0.426 4.390 3.960 0.006 0.000 0.286 61 G C -0.983 173.724 174.900 -0.322 0.000 0.834 61 G CA -0.135 44.803 45.100 -0.268 0.000 1.856 61 G HN 0.238 nan 8.290 nan 0.000 0.559 62 Y N 0.646 120.855 120.300 -0.151 0.000 2.377 62 Y HA 0.624 5.173 4.550 -0.001 0.000 0.339 62 Y C 0.816 176.483 175.900 -0.387 0.000 1.011 62 Y CA -1.114 56.842 58.100 -0.240 0.000 1.093 62 Y CB 2.276 40.640 38.460 -0.161 0.000 1.201 62 Y HN 0.443 nan 8.280 nan 0.000 0.455 63 G N 2.729 111.147 108.800 -0.637 0.000 2.471 63 G HA2 0.675 4.639 3.960 0.006 0.000 0.332 63 G HA3 0.675 4.639 3.960 0.006 0.000 0.332 63 G C -1.357 173.203 174.900 -0.566 0.000 1.176 63 G CA -0.941 43.644 45.100 -0.858 0.000 0.949 63 G HN 0.534 nan 8.290 nan 0.000 0.488 64 L N 0.393 121.516 121.223 -0.167 0.000 2.322 64 L HA 0.524 4.867 4.340 0.006 0.000 0.279 64 L C -0.670 176.259 176.870 0.100 0.000 1.036 64 L CA -0.940 53.872 54.840 -0.047 0.000 0.807 64 L CB 1.751 43.776 42.059 -0.057 0.000 1.226 64 L HN 0.327 nan 8.230 nan 0.000 0.433 65 L N 4.669 125.868 121.223 -0.039 0.000 2.319 65 L HA 0.516 4.859 4.340 0.006 0.000 0.281 65 L C -0.852 175.753 176.870 -0.443 0.000 1.005 65 L CA -0.108 54.624 54.840 -0.180 0.000 0.828 65 L CB 1.189 43.078 42.059 -0.283 0.000 1.227 65 L HN 0.404 nan 8.230 nan 0.000 0.415 66 L N 4.938 126.022 121.223 -0.232 0.000 2.312 66 L HA 0.296 4.640 4.340 0.006 0.000 0.281 66 L C 0.126 176.867 176.870 -0.216 0.000 1.070 66 L CA -0.465 54.259 54.840 -0.193 0.000 0.805 66 L CB 1.245 43.308 42.059 0.007 0.000 1.174 66 L HN 0.745 nan 8.230 nan 0.000 0.434 67 W N 0.443 121.624 121.300 -0.199 0.000 2.866 67 W HA 0.204 4.865 4.660 0.003 0.000 0.258 67 W C 0.104 176.373 176.519 -0.417 0.000 1.183 67 W CA 0.115 57.172 57.345 -0.480 0.000 1.451 67 W CB 0.478 29.213 29.460 -1.209 0.000 0.959 67 W HN 0.510 nan 8.180 nan 0.000 0.622 68 D N -2.044 118.375 120.400 0.032 0.000 2.787 68 D HA 0.415 5.058 4.640 0.006 0.000 0.215 68 D C 0.178 176.658 176.300 0.300 0.000 1.246 68 D CA 0.093 54.150 54.000 0.096 0.000 0.798 68 D CB 1.173 41.949 40.800 -0.040 0.000 1.649 68 D HN -0.029 nan 8.370 nan 0.000 0.507 69 G N 0.993 109.999 108.800 0.344 0.000 3.069 69 G HA2 0.192 4.156 3.960 0.006 0.000 0.205 69 G HA3 0.192 4.156 3.960 0.006 0.000 0.205 69 G C -0.700 174.537 174.900 0.563 0.000 1.771 69 G CA -0.344 45.015 45.100 0.432 0.000 0.739 69 G HN 0.444 nan 8.290 nan 0.000 0.784 70 Y N 2.234 122.744 120.300 0.350 0.000 2.620 70 Y HA 0.434 4.988 4.550 0.006 0.000 0.330 70 Y C 0.556 176.555 175.900 0.164 0.000 1.186 70 Y CA -0.238 58.032 58.100 0.284 0.000 1.467 70 Y CB 0.370 38.957 38.460 0.213 0.000 1.262 70 Y HN 0.335 nan 8.280 nan 0.000 0.550 71 R N 8.487 128.588 120.500 -0.664 0.000 2.451 71 R HA 0.469 4.812 4.340 0.006 0.000 0.307 71 R C -3.056 172.731 176.300 -0.855 0.000 0.965 71 R CA -2.245 53.518 56.100 -0.562 0.000 0.865 71 R CB 1.368 31.720 30.300 0.086 0.000 1.174 71 R HN 0.440 nan 8.270 nan 0.000 0.455 72 P HA 0.022 nan 4.420 nan 0.000 0.267 72 P C -0.242 176.925 177.300 -0.222 0.000 1.200 72 P CA -0.038 62.731 63.100 -0.552 0.000 0.772 72 P CB 0.739 32.152 31.700 -0.477 0.000 0.855 73 K N 2.176 122.539 120.400 -0.063 0.000 2.113 73 K HA -0.224 4.100 4.320 0.006 0.000 0.208 73 K C 2.022 178.585 176.600 -0.062 0.000 1.047 73 K CA 1.616 57.900 56.287 -0.006 0.000 0.928 73 K CB -0.148 32.373 32.500 0.035 0.000 0.716 73 K HN 0.487 nan 8.250 nan 0.000 0.446 74 R N 0.217 120.657 120.500 -0.101 0.000 2.148 74 R HA -0.005 4.338 4.340 0.006 0.000 0.227 74 R C 2.134 178.317 176.300 -0.194 0.000 1.103 74 R CA 1.252 57.280 56.100 -0.120 0.000 0.983 74 R CB -0.377 29.856 30.300 -0.111 0.000 0.874 74 R HN 0.059 nan 8.270 nan 0.000 0.451 75 A N 1.506 124.177 122.820 -0.247 0.000 1.898 75 A HA -0.029 4.294 4.320 0.006 0.000 0.216 75 A C 2.371 179.625 177.584 -0.549 0.000 1.181 75 A CA 1.395 53.190 52.037 -0.403 0.000 0.620 75 A CB -0.414 18.452 19.000 -0.223 0.000 0.819 75 A HN 0.168 nan 8.150 nan 0.000 0.442 76 V N 1.099 120.905 119.914 -0.180 0.000 2.427 76 V HA -0.237 3.886 4.120 0.006 0.000 0.248 76 V C 2.184 178.285 176.094 0.013 0.000 1.051 76 V CA 2.047 64.375 62.300 0.047 0.000 1.048 76 V CB -0.998 30.889 31.823 0.107 0.000 0.666 76 V HN 0.545 nan 8.190 nan 0.000 0.456 77 N N -0.462 118.205 118.700 -0.055 0.000 2.188 77 N HA -0.162 4.581 4.740 0.006 0.000 0.184 77 N C 1.862 177.343 175.510 -0.050 0.000 1.018 77 N CA 1.640 54.670 53.050 -0.033 0.000 0.858 77 N CB -0.964 37.495 38.487 -0.045 0.000 0.989 77 N HN 0.548 nan 8.380 nan 0.000 0.426 78 C N 0.319 119.517 119.300 -0.170 0.000 2.429 78 C HA -0.026 4.438 4.460 0.006 0.000 0.277 78 C C 2.518 177.450 174.990 -0.097 0.000 1.262 78 C CA 0.377 59.273 59.018 -0.204 0.000 1.733 78 C CB -1.545 25.961 27.740 -0.391 0.000 2.010 78 C HN 0.382 nan 8.230 nan 0.000 0.483 79 F N 0.152 120.066 119.950 -0.059 0.000 2.134 79 F HA -0.160 4.371 4.527 0.007 0.000 0.299 79 F C 2.609 178.525 175.800 0.194 0.000 1.097 79 F CA 1.200 59.221 58.000 0.035 0.000 1.264 79 F CB -0.446 38.565 39.000 0.018 0.000 1.001 79 F HN 0.142 nan 8.300 nan 0.000 0.479 80 M N -0.226 119.549 119.600 0.291 0.000 2.117 80 M HA -0.194 4.289 4.480 0.006 0.000 0.262 80 M C 2.207 178.593 176.300 0.142 0.000 1.065 80 M CA 1.495 56.907 55.300 0.186 0.000 1.114 80 M CB -1.153 31.509 32.600 0.103 0.000 1.361 80 M HN 0.185 nan 8.290 nan 0.000 0.408 81 Q N -1.328 118.543 119.800 0.118 0.000 2.084 81 Q HA -0.218 4.126 4.340 0.006 0.000 0.202 81 Q C 1.959 178.027 176.000 0.113 0.000 0.978 81 Q CA 1.721 57.571 55.803 0.078 0.000 0.844 81 Q CB -0.672 28.094 28.738 0.048 0.000 0.898 81 Q HN 0.741 nan 8.270 nan 0.000 0.426 82 W N 1.333 122.645 121.300 0.018 0.000 2.358 82 W HA -0.157 4.507 4.660 0.006 0.000 0.303 82 W C 2.192 178.733 176.519 0.037 0.000 1.208 82 W CA 2.207 59.573 57.345 0.034 0.000 1.274 82 W CB -0.324 29.172 29.460 0.062 0.000 1.138 82 W HN 0.111 nan 8.180 nan 0.000 0.515 83 A N 0.521 123.412 122.820 0.119 0.000 2.070 83 A HA 0.019 4.342 4.320 0.006 0.000 0.220 83 A C 1.979 179.420 177.584 -0.239 0.000 1.159 83 A CA 1.889 53.818 52.037 -0.180 0.000 0.656 83 A CB -1.287 17.765 19.000 0.086 0.000 0.800 83 A HN 0.454 nan 8.150 nan 0.000 0.453 84 A N -1.345 121.395 122.820 -0.135 0.000 2.218 84 A HA 0.194 4.517 4.320 0.006 0.000 0.209 84 A C 0.993 178.487 177.584 -0.150 0.000 1.168 84 A CA 0.058 52.026 52.037 -0.115 0.000 0.804 84 A CB -0.051 18.918 19.000 -0.052 0.000 0.834 84 A HN 0.464 nan 8.150 nan 0.000 0.482 85 Q N 0.749 120.409 119.800 -0.233 0.000 2.312 85 Q HA 0.326 4.669 4.340 0.006 0.000 0.236 85 Q C -2.431 173.437 176.000 -0.220 0.000 0.965 85 Q CA -2.261 53.419 55.803 -0.205 0.000 0.894 85 Q CB -0.059 28.549 28.738 -0.218 0.000 1.225 85 Q HN 0.223 nan 8.270 nan 0.000 0.478 86 P HA -0.012 nan 4.420 nan 0.000 0.268 86 P C -0.341 176.897 177.300 -0.104 0.000 1.205 86 P CA -0.058 62.981 63.100 -0.102 0.000 0.771 86 P CB 0.517 32.184 31.700 -0.055 0.000 0.858 87 E N 2.122 122.280 120.200 -0.070 0.000 2.104 87 E HA -0.003 4.350 4.350 0.006 0.000 0.278 87 E C 1.033 177.641 176.600 0.014 0.000 1.127 87 E CA 0.056 56.442 56.400 -0.023 0.000 0.897 87 E CB -0.605 29.100 29.700 0.008 0.000 1.043 87 E HN 0.338 nan 8.360 nan 0.000 0.410 88 N N 3.899 122.625 118.700 0.043 0.000 2.336 88 N HA -0.058 4.686 4.740 0.006 0.000 0.189 88 N C -0.245 175.309 175.510 0.074 0.000 1.113 88 N CA -0.165 52.920 53.050 0.060 0.000 0.858 88 N CB 0.013 38.548 38.487 0.079 0.000 0.970 88 N HN 0.371 nan 8.380 nan 0.000 0.471 89 N N 0.184 118.934 118.700 0.083 0.000 2.713 89 N HA -0.186 4.557 4.740 0.006 0.000 0.251 89 N C 0.662 176.220 175.510 0.079 0.000 1.117 89 N CA 0.390 53.476 53.050 0.060 0.000 0.770 89 N CB -1.000 37.503 38.487 0.026 0.000 1.137 89 N HN 0.325 nan 8.380 nan 0.000 0.566 90 L N 0.943 122.250 121.223 0.139 0.000 2.027 90 L HA -0.078 4.265 4.340 0.006 0.000 0.206 90 L C 2.435 179.416 176.870 0.184 0.000 1.074 90 L CA 2.485 57.419 54.840 0.155 0.000 0.745 90 L CB -0.275 41.898 42.059 0.189 0.000 0.898 90 L HN 0.480 nan 8.230 nan 0.000 0.433 91 T N -5.393 109.319 114.554 0.263 0.000 3.084 91 T HA 0.081 4.435 4.350 0.006 0.000 0.270 91 T C 1.591 176.398 174.700 0.177 0.000 1.008 91 T CA -0.156 62.150 62.100 0.343 0.000 0.900 91 T CB 0.079 69.210 68.868 0.439 0.000 1.084 91 T HN 0.110 nan 8.240 nan 0.000 0.538 92 K N 1.461 121.767 120.400 -0.157 0.000 2.002 92 K HA -0.128 4.195 4.320 0.006 0.000 0.209 92 K C 2.139 178.478 176.600 -0.434 0.000 1.048 92 K CA 1.490 57.303 56.287 -0.791 0.000 0.930 92 K CB -0.045 32.147 32.500 -0.514 0.000 0.714 92 K HN 0.139 nan 8.250 nan 0.000 0.438 93 E N 0.367 120.467 120.200 -0.167 0.000 2.114 93 E HA -0.174 4.180 4.350 0.006 0.000 0.199 93 E C 2.082 178.674 176.600 -0.014 0.000 1.008 93 E CA 1.381 57.738 56.400 -0.072 0.000 0.810 93 E CB -0.158 29.521 29.700 -0.035 0.000 0.739 93 E HN 0.241 nan 8.360 nan 0.000 0.456 94 S N -0.949 114.734 115.700 -0.029 0.000 2.439 94 S HA 0.016 4.490 4.470 0.006 0.000 0.224 94 S C 1.422 175.935 174.600 -0.145 0.000 1.029 94 S CA 0.352 58.464 58.200 -0.147 0.000 0.946 94 S CB 0.053 63.059 63.200 -0.323 0.000 0.797 94 S HN 0.296 nan 8.310 nan 0.000 0.504 95 Y N -0.388 119.995 120.300 0.138 0.000 2.483 95 Y HA 0.245 4.799 4.550 0.008 0.000 0.258 95 Y C 0.157 176.096 175.900 0.065 0.000 1.083 95 Y CA -0.471 57.735 58.100 0.177 0.000 1.283 95 Y CB 0.574 39.172 38.460 0.230 0.000 1.178 95 Y HN 0.370 nan 8.280 nan 0.000 0.515 96 Y N -2.110 118.179 120.300 -0.018 0.000 2.803 96 Y HA 0.482 5.035 4.550 0.005 0.000 0.265 96 Y C -3.442 172.391 175.900 -0.110 0.000 0.992 96 Y CA -2.838 55.142 58.100 -0.200 0.000 1.174 96 Y CB -0.714 37.661 38.460 -0.140 0.000 1.154 96 Y HN -0.223 nan 8.280 nan 0.000 0.582 97 P HA 0.128 nan 4.420 nan 0.000 0.272 97 P C 0.000 177.245 177.300 -0.092 0.000 1.240 97 P CA 0.393 63.425 63.100 -0.114 0.000 0.791 97 P CB 0.980 32.662 31.700 -0.029 0.000 0.978 98 N N -2.232 116.442 118.700 -0.042 0.000 2.887 98 N HA -0.208 4.535 4.740 0.006 0.000 0.219 98 N C 0.628 176.135 175.510 -0.005 0.000 0.855 98 N CA 2.138 55.172 53.050 -0.027 0.000 1.164 98 N CB -1.974 36.485 38.487 -0.046 0.000 0.969 98 N HN 0.667 nan 8.380 nan 0.000 0.610 99 I N -1.541 119.039 120.570 0.016 0.000 3.264 99 I HA 0.697 4.871 4.170 0.006 0.000 0.309 99 I C -0.457 175.748 176.117 0.146 0.000 1.099 99 I CA -0.915 60.423 61.300 0.064 0.000 0.989 99 I CB 1.951 39.992 38.000 0.067 0.000 1.250 99 I HN -0.048 nan 8.210 nan 0.000 0.478 100 D N 0.242 120.712 120.400 0.117 0.000 2.506 100 D HA 0.411 5.054 4.640 0.006 0.000 0.254 100 D C 0.574 176.862 176.300 -0.020 0.000 1.089 100 D CA -0.840 53.247 54.000 0.145 0.000 1.050 100 D CB 0.954 41.792 40.800 0.064 0.000 1.221 100 D HN 0.503 nan 8.370 nan 0.000 0.589 101 R N -0.899 119.505 120.500 -0.160 0.000 2.139 101 R HA -0.101 4.243 4.340 0.006 0.000 0.243 101 R C 1.735 177.930 176.300 -0.175 0.000 1.145 101 R CA 1.860 57.757 56.100 -0.340 0.000 0.976 101 R CB -0.657 29.326 30.300 -0.528 0.000 0.866 101 R HN 0.524 nan 8.270 nan 0.000 0.449 102 T N 0.832 115.317 114.554 -0.114 0.000 2.701 102 T HA -0.130 4.223 4.350 0.006 0.000 0.263 102 T C 1.531 176.210 174.700 -0.035 0.000 1.040 102 T CA 1.281 63.342 62.100 -0.065 0.000 1.147 102 T CB -0.116 68.722 68.868 -0.050 0.000 0.865 102 T HN 0.373 nan 8.240 nan 0.000 0.426 103 E N 0.841 121.031 120.200 -0.018 0.000 2.204 103 E HA -0.058 4.296 4.350 0.006 0.000 0.195 103 E C 2.062 178.693 176.600 0.051 0.000 0.990 103 E CA 0.814 57.223 56.400 0.016 0.000 0.821 103 E CB -0.252 29.471 29.700 0.040 0.000 0.750 103 E HN 0.521 nan 8.360 nan 0.000 0.477 104 M N 0.088 119.703 119.600 0.025 0.000 2.446 104 M HA -0.110 4.373 4.480 0.006 0.000 0.263 104 M C 1.869 178.200 176.300 0.052 0.000 1.066 104 M CA 1.091 56.431 55.300 0.066 0.000 1.087 104 M CB -0.076 32.442 32.600 -0.137 0.000 1.406 104 M HN 0.168 nan 8.290 nan 0.000 0.459 105 I N -1.819 118.756 120.570 0.008 0.000 2.729 105 I HA -0.061 4.112 4.170 0.006 0.000 0.256 105 I C 2.213 178.315 176.117 -0.025 0.000 1.115 105 I CA 0.377 61.676 61.300 -0.002 0.000 1.446 105 I CB -0.410 37.591 38.000 0.001 0.000 1.176 105 I HN 0.065 nan 8.210 nan 0.000 0.446 106 S N 1.257 116.941 115.700 -0.026 0.000 2.402 106 S HA -0.176 4.297 4.470 0.006 0.000 0.233 106 S C 1.684 176.238 174.600 -0.076 0.000 1.030 106 S CA 1.523 59.699 58.200 -0.040 0.000 1.003 106 S CB -0.251 62.932 63.200 -0.028 0.000 0.813 106 S HN 0.391 nan 8.310 nan 0.000 0.477 107 K N -0.038 120.292 120.400 -0.117 0.000 2.387 107 K HA 0.266 4.589 4.320 0.006 0.000 0.198 107 K C 1.071 177.397 176.600 -0.456 0.000 1.022 107 K CA 0.400 56.527 56.287 -0.266 0.000 1.128 107 K CB 0.501 32.836 32.500 -0.275 0.000 0.853 107 K HN 0.375 nan 8.250 nan 0.000 0.523 108 G N 0.830 109.470 108.800 -0.266 0.000 2.143 108 G HA2 -0.312 3.652 3.960 0.006 0.000 0.249 108 G HA3 -0.312 3.652 3.960 0.006 0.000 0.249 108 G C 0.488 175.314 174.900 -0.124 0.000 0.981 108 G CA 0.175 45.175 45.100 -0.168 0.000 0.665 108 G HN 0.424 nan 8.290 nan 0.000 0.528 109 Y N -0.654 119.641 120.300 -0.009 0.000 2.314 109 Y HA 0.332 4.885 4.550 0.005 0.000 0.294 109 Y C 1.571 177.414 175.900 -0.094 0.000 1.119 109 Y CA 0.817 58.893 58.100 -0.040 0.000 1.179 109 Y CB 0.578 38.978 38.460 -0.099 0.000 1.025 109 Y HN 0.196 nan 8.280 nan 0.000 0.541 110 V N 0.810 120.753 119.914 0.048 0.000 2.409 110 V HA 0.585 4.708 4.120 0.006 0.000 0.291 110 V C -0.254 175.852 176.094 0.020 0.000 1.020 110 V CA -1.284 61.005 62.300 -0.019 0.000 0.848 110 V CB 1.081 32.870 31.823 -0.058 0.000 0.990 110 V HN 0.138 nan 8.190 nan 0.000 0.430 111 A N 3.505 126.349 122.820 0.040 0.000 2.328 111 A HA 0.518 4.842 4.320 0.006 0.000 0.284 111 A C 1.302 178.921 177.584 0.060 0.000 1.160 111 A CA -0.140 51.921 52.037 0.039 0.000 0.818 111 A CB 0.684 19.708 19.000 0.040 0.000 1.087 111 A HN 0.845 nan 8.150 nan 0.000 0.504 112 S N 1.074 116.789 115.700 0.025 0.000 2.400 112 S HA -0.099 4.374 4.470 0.006 0.000 0.232 112 S C 0.952 175.549 174.600 -0.005 0.000 1.025 112 S CA 1.696 59.904 58.200 0.013 0.000 0.993 112 S CB -0.102 63.087 63.200 -0.018 0.000 0.808 112 S HN 0.715 nan 8.310 nan 0.000 0.478 113 K N 0.768 121.155 120.400 -0.021 0.000 2.443 113 K HA 0.436 4.759 4.320 0.006 0.000 0.252 113 K C -1.385 175.256 176.600 0.070 0.000 0.933 113 K CA -0.263 55.979 56.287 -0.076 0.000 0.792 113 K CB 1.883 34.238 32.500 -0.242 0.000 1.185 113 K HN 0.039 nan 8.250 nan 0.000 0.425 114 S N 1.312 117.147 115.700 0.226 0.000 2.513 114 S HA 0.176 4.650 4.470 0.006 0.000 0.299 114 S C 0.886 175.755 174.600 0.447 0.000 1.087 114 S CA -0.501 57.886 58.200 0.312 0.000 1.012 114 S CB 1.410 64.815 63.200 0.342 0.000 1.044 114 S HN 0.698 nan 8.310 nan 0.000 0.485 115 S N 3.134 119.025 115.700 0.318 0.000 2.440 115 S HA -0.142 4.332 4.470 0.006 0.000 0.238 115 S C 1.427 176.152 174.600 0.207 0.000 1.010 115 S CA 0.903 59.240 58.200 0.228 0.000 0.972 115 S CB -0.686 62.603 63.200 0.149 0.000 0.774 115 S HN 0.857 nan 8.310 nan 0.000 0.501 116 H N 1.750 121.010 119.070 0.317 0.000 2.423 116 H HA 0.084 4.643 4.556 0.005 0.000 0.297 116 H C 2.131 177.654 175.328 0.324 0.000 1.075 116 H CA 1.500 57.742 56.048 0.324 0.000 1.342 116 H CB -0.267 29.691 29.762 0.327 0.000 1.395 116 H HN 0.482 nan 8.280 nan 0.000 0.530 117 S N 0.488 116.446 115.700 0.431 0.000 2.507 117 S HA -0.054 4.420 4.470 0.006 0.000 0.235 117 S C 1.878 176.804 174.600 0.544 0.000 0.988 117 S CA 0.568 59.028 58.200 0.433 0.000 0.944 117 S CB 0.002 63.458 63.200 0.427 0.000 0.762 117 S HN 0.435 nan 8.310 nan 0.000 0.526 118 R N 0.350 121.053 120.500 0.338 0.000 2.297 118 R HA 0.186 4.529 4.340 0.006 0.000 0.197 118 R C 1.643 178.305 176.300 0.603 0.000 0.943 118 R CA 0.527 56.830 56.100 0.339 0.000 1.038 118 R CB -0.054 30.244 30.300 -0.004 0.000 0.957 118 R HN 0.444 nan 8.270 nan 0.000 0.484 119 G N 0.264 109.442 108.800 0.631 0.000 2.176 119 G HA2 -0.271 3.692 3.960 0.006 0.000 0.253 119 G HA3 -0.271 3.692 3.960 0.006 0.000 0.253 119 G C 0.693 175.743 174.900 0.250 0.000 0.979 119 G CA 0.545 45.992 45.100 0.578 0.000 0.641 119 G HN 0.360 nan 8.290 nan 0.000 0.530 120 S N -0.186 115.630 115.700 0.194 0.000 2.650 120 S HA 0.681 5.155 4.470 0.006 0.000 0.240 120 S C 0.764 175.437 174.600 0.122 0.000 1.007 120 S CA 0.660 58.926 58.200 0.109 0.000 0.984 120 S CB 0.805 64.024 63.200 0.031 0.000 0.910 120 S HN 1.443 nan 8.310 nan 0.000 0.509 121 A N 1.477 124.342 122.820 0.074 0.000 2.312 121 A HA 0.870 5.193 4.320 0.006 0.000 0.328 121 A C -0.726 176.881 177.584 0.039 0.000 1.158 121 A CA -0.473 51.498 52.037 -0.110 0.000 0.821 121 A CB 0.698 19.382 19.000 -0.526 0.000 1.170 121 A HN 0.326 nan 8.150 nan 0.000 0.490 122 I N 0.515 121.145 120.570 0.100 0.000 2.722 122 I HA 0.477 4.650 4.170 0.006 0.000 0.295 122 I C -1.911 174.433 176.117 0.378 0.000 1.161 122 I CA -0.389 61.082 61.300 0.285 0.000 1.032 122 I CB 2.391 40.478 38.000 0.146 0.000 1.244 122 I HN 0.543 nan 8.210 nan 0.000 0.421 123 D N 7.996 128.675 120.400 0.466 0.000 2.308 123 D HA 0.720 5.363 4.640 0.006 0.000 0.242 123 D C -0.889 175.585 176.300 0.291 0.000 1.059 123 D CA 0.099 54.419 54.000 0.533 0.000 0.830 123 D CB 1.624 42.754 40.800 0.551 0.000 1.161 123 D HN 0.655 nan 8.370 nan 0.000 0.494 124 L N -1.126 120.273 121.223 0.292 0.000 2.671 124 L HA 0.777 5.120 4.340 0.006 0.000 0.259 124 L C -0.958 175.897 176.870 -0.026 0.000 1.021 124 L CA -0.807 53.967 54.840 -0.111 0.000 0.871 124 L CB 2.093 44.098 42.059 -0.090 0.000 1.472 124 L HN 0.245 nan 8.230 nan 0.000 0.410 125 T N -0.366 114.004 114.554 -0.307 0.000 2.724 125 T HA 0.720 5.074 4.350 0.006 0.000 0.274 125 T C -0.516 174.145 174.700 -0.066 0.000 0.984 125 T CA -0.888 61.240 62.100 0.048 0.000 1.024 125 T CB 1.742 70.665 68.868 0.092 0.000 1.320 125 T HN 0.576 nan 8.240 nan 0.000 0.555 126 L N 1.081 122.279 121.223 -0.041 0.000 2.334 126 L HA 0.711 5.055 4.340 0.006 0.000 0.273 126 L C -1.069 175.827 176.870 0.043 0.000 1.013 126 L CA -1.282 53.488 54.840 -0.117 0.000 0.816 126 L CB 1.201 43.043 42.059 -0.361 0.000 1.278 126 L HN 0.802 nan 8.230 nan 0.000 0.431 127 Y N -0.813 119.506 120.300 0.033 0.000 2.570 127 Y HA 0.679 5.232 4.550 0.004 0.000 0.345 127 Y C -0.511 175.491 175.900 0.169 0.000 1.014 127 Y CA -1.589 56.556 58.100 0.074 0.000 1.063 127 Y CB 0.892 39.371 38.460 0.031 0.000 1.272 127 Y HN 0.318 nan 8.280 nan 0.000 0.477 128 R N 2.335 123.011 120.500 0.294 0.000 2.442 128 R HA 0.091 4.435 4.340 0.006 0.000 0.291 128 R C 0.314 176.709 176.300 0.159 0.000 1.069 128 R CA -0.317 55.887 56.100 0.173 0.000 1.022 128 R CB 0.934 31.317 30.300 0.139 0.000 0.976 128 R HN 0.873 nan 8.270 nan 0.000 0.443 129 L N 3.004 124.228 121.223 0.003 0.000 2.109 129 L HA -0.157 4.187 4.340 0.006 0.000 0.207 129 L C 1.864 178.777 176.870 0.071 0.000 1.086 129 L CA 1.830 56.693 54.840 0.038 0.000 0.760 129 L CB -0.512 41.514 42.059 -0.055 0.000 0.910 129 L HN 0.670 nan 8.230 nan 0.000 0.437 130 D N -2.938 117.476 120.400 0.023 0.000 2.097 130 D HA -0.170 4.473 4.640 0.006 0.000 0.197 130 D C 1.874 178.198 176.300 0.040 0.000 0.984 130 D CA 1.765 55.777 54.000 0.020 0.000 0.826 130 D CB -0.698 40.095 40.800 -0.012 0.000 0.973 130 D HN 0.145 nan 8.370 nan 0.000 0.460 131 T N -1.629 112.958 114.554 0.055 0.000 3.035 131 T HA 0.290 4.643 4.350 0.006 0.000 0.259 131 T C 1.468 176.213 174.700 0.075 0.000 1.078 131 T CA 1.276 63.409 62.100 0.055 0.000 1.132 131 T CB -0.289 68.611 68.868 0.052 0.000 0.900 131 T HN 0.532 nan 8.240 nan 0.000 0.480 132 G N 1.601 110.483 108.800 0.136 0.000 2.189 132 G HA2 -0.243 3.721 3.960 0.006 0.000 0.267 132 G HA3 -0.243 3.721 3.960 0.006 0.000 0.267 132 G C -0.018 174.939 174.900 0.096 0.000 0.975 132 G CA 0.466 45.650 45.100 0.140 0.000 0.644 132 G HN 0.544 nan 8.290 nan 0.000 0.537 133 E N -0.429 119.842 120.200 0.119 0.000 2.318 133 E HA 0.585 4.938 4.350 0.006 0.000 0.265 133 E C 0.822 177.516 176.600 0.157 0.000 1.069 133 E CA -0.794 55.662 56.400 0.094 0.000 0.893 133 E CB 0.837 30.578 29.700 0.070 0.000 1.076 133 E HN 0.286 nan 8.360 nan 0.000 0.414 134 L N 1.882 123.176 121.223 0.119 0.000 2.453 134 L HA 0.062 4.406 4.340 0.006 0.000 0.272 134 L C -0.315 176.630 176.870 0.124 0.000 1.182 134 L CA -0.429 54.499 54.840 0.148 0.000 0.858 134 L CB 0.424 42.560 42.059 0.127 0.000 1.120 134 L HN 0.268 nan 8.230 nan 0.000 0.474 135 V N 5.731 125.718 119.914 0.122 0.000 2.479 135 V HA 0.099 4.223 4.120 0.006 0.000 0.281 135 V C -1.665 174.435 176.094 0.009 0.000 1.031 135 V CA -1.255 61.085 62.300 0.066 0.000 1.038 135 V CB 0.595 32.418 31.823 -0.000 0.000 0.981 135 V HN 0.632 nan 8.190 nan 0.000 0.478 136 P HA 0.165 nan 4.420 nan 0.000 0.271 136 P C 0.045 177.262 177.300 -0.139 0.000 1.226 136 P CA -0.029 63.044 63.100 -0.045 0.000 0.765 136 P CB 0.839 32.523 31.700 -0.026 0.000 0.835 137 M N 1.377 120.844 119.600 -0.222 0.000 2.306 137 M HA 0.190 4.673 4.480 0.006 0.000 0.292 137 M C 1.430 177.513 176.300 -0.360 0.000 1.018 137 M CA 0.523 55.535 55.300 -0.480 0.000 1.007 137 M CB -0.312 31.627 32.600 -1.100 0.000 1.510 137 M HN 0.679 nan 8.290 nan 0.000 0.537 138 G N 1.393 110.092 108.800 -0.167 0.000 2.299 138 G HA2 -0.243 3.720 3.960 0.006 0.000 0.237 138 G HA3 -0.243 3.720 3.960 0.006 0.000 0.237 138 G C 0.324 175.188 174.900 -0.061 0.000 1.027 138 G CA 0.588 45.630 45.100 -0.097 0.000 0.619 138 G HN 0.663 nan 8.290 nan 0.000 0.513 139 S N -0.273 115.453 115.700 0.044 0.000 2.588 139 S HA 0.738 5.212 4.470 0.006 0.000 0.275 139 S C -0.177 174.593 174.600 0.282 0.000 1.130 139 S CA 0.226 58.471 58.200 0.075 0.000 0.855 139 S CB 2.402 65.835 63.200 0.387 0.000 1.116 139 S HN 1.108 nan 8.310 nan 0.000 0.472 140 R N 0.856 121.361 120.500 0.008 0.000 2.637 140 R HA 0.340 4.683 4.340 0.006 0.000 0.269 140 R C -0.532 175.720 176.300 -0.080 0.000 1.089 140 R CA -0.504 55.607 56.100 0.018 0.000 1.177 140 R CB 0.189 30.353 30.300 -0.227 0.000 1.091 140 R HN 0.691 nan 8.270 nan 0.000 0.540 141 F N 3.230 122.801 119.950 -0.632 0.000 2.623 141 F HA -0.024 4.505 4.527 0.004 0.000 0.383 141 F C 0.021 175.214 175.800 -1.012 0.000 1.077 141 F CA 1.048 58.184 58.000 -1.440 0.000 1.268 141 F CB -0.019 37.745 39.000 -2.060 0.000 1.053 141 F HN 0.870 nan 8.300 nan 0.000 0.571 142 D N 4.458 123.508 120.400 -2.249 0.000 2.772 142 D HA -0.305 4.338 4.640 0.006 0.000 0.233 142 D C 0.722 176.865 176.300 -0.261 0.000 1.143 142 D CA 1.031 54.382 54.000 -1.082 0.000 0.700 142 D CB -1.830 38.431 40.800 -0.898 0.000 1.076 142 D HN 0.565 nan 8.370 nan 0.000 0.430 143 F N 0.245 120.029 119.950 -0.278 0.000 2.325 143 F HA 0.094 4.626 4.527 0.008 0.000 0.299 143 F C 1.528 177.250 175.800 -0.131 0.000 1.090 143 F CA 1.318 59.259 58.000 -0.098 0.000 1.392 143 F CB 0.026 39.038 39.000 0.020 0.000 1.053 143 F HN 0.091 nan 8.300 nan 0.000 0.521 144 M N 1.241 120.595 119.600 -0.411 0.000 2.353 144 M HA -0.264 4.220 4.480 0.006 0.000 0.202 144 M C -1.086 174.517 176.300 -1.162 0.000 0.434 144 M CA 1.023 55.676 55.300 -1.079 0.000 0.477 144 M CB -1.321 30.857 32.600 -0.703 0.000 1.592 144 M HN 0.411 nan 8.290 nan 0.000 0.895 145 D N -2.072 117.768 120.400 -0.933 0.000 2.599 145 D HA 0.353 4.997 4.640 0.006 0.000 0.252 145 D C 0.345 176.491 176.300 -0.256 0.000 1.232 145 D CA -0.501 53.172 54.000 -0.544 0.000 0.819 145 D CB 1.025 41.345 40.800 -0.800 0.000 1.401 145 D HN 0.255 nan 8.370 nan 0.000 0.429 146 E N 0.005 120.046 120.200 -0.264 0.000 2.333 146 E HA -0.149 4.205 4.350 0.006 0.000 0.198 146 E C 1.505 177.850 176.600 -0.425 0.000 1.007 146 E CA 0.451 56.459 56.400 -0.653 0.000 0.845 146 E CB 0.194 29.699 29.700 -0.326 0.000 0.766 146 E HN 0.203 nan 8.360 nan 0.000 0.507 147 R N 0.438 120.890 120.500 -0.079 0.000 2.120 147 R HA -0.050 4.293 4.340 0.006 0.000 0.234 147 R C 1.925 178.367 176.300 0.237 0.000 1.123 147 R CA 1.260 57.437 56.100 0.128 0.000 0.975 147 R CB 0.023 30.519 30.300 0.328 0.000 0.866 147 R HN -0.077 nan 8.270 nan 0.000 0.446 148 S N -0.256 115.613 115.700 0.281 0.000 2.561 148 S HA 0.019 4.492 4.470 0.006 0.000 0.225 148 S C -0.204 174.601 174.600 0.341 0.000 0.977 148 S CA -0.021 58.447 58.200 0.446 0.000 0.926 148 S CB -0.261 63.160 63.200 0.368 0.000 0.769 148 S HN 0.343 nan 8.310 nan 0.000 0.533 149 H N 0.810 119.950 119.070 0.116 0.000 2.871 149 H HA 0.129 4.688 4.556 0.005 0.000 0.355 149 H C 1.214 176.591 175.328 0.082 0.000 1.092 149 H CA 0.177 56.242 56.048 0.028 0.000 1.420 149 H CB 0.144 29.925 29.762 0.032 0.000 1.400 149 H HN 0.265 nan 8.280 nan 0.000 0.604 150 H N 1.796 120.966 119.070 0.165 0.000 2.387 150 H HA -0.071 4.487 4.556 0.004 0.000 0.299 150 H C 1.642 177.043 175.328 0.122 0.000 1.090 150 H CA 1.532 57.672 56.048 0.152 0.000 1.332 150 H CB 0.385 30.202 29.762 0.092 0.000 1.386 150 H HN 0.740 nan 8.280 nan 0.000 0.516 151 A N 0.534 123.502 122.820 0.245 0.000 2.238 151 A HA 0.379 4.702 4.320 0.006 0.000 0.208 151 A C 1.131 178.802 177.584 0.145 0.000 1.177 151 A CA 0.395 52.528 52.037 0.161 0.000 0.804 151 A CB -0.407 18.661 19.000 0.113 0.000 0.823 151 A HN 0.408 nan 8.150 nan 0.000 0.482 152 A N 1.758 124.678 122.820 0.168 0.000 2.531 152 A HA 0.382 4.706 4.320 0.006 0.000 0.236 152 A C 0.459 178.090 177.584 0.079 0.000 1.062 152 A CA -0.060 52.047 52.037 0.116 0.000 0.760 152 A CB -0.056 19.006 19.000 0.104 0.000 0.995 152 A HN 0.726 nan 8.150 nan 0.000 0.501 153 N N 0.741 119.476 118.700 0.058 0.000 2.477 153 N HA 0.544 5.287 4.740 0.006 0.000 0.284 153 N C 0.531 176.063 175.510 0.036 0.000 1.182 153 N CA -0.091 52.984 53.050 0.043 0.000 0.949 153 N CB 1.526 40.035 38.487 0.037 0.000 1.204 153 N HN 1.458 nan 8.380 nan 0.000 0.526 154 G N -0.533 108.285 108.800 0.029 0.000 2.131 154 G HA2 -0.206 3.758 3.960 0.006 0.000 0.223 154 G HA3 -0.206 3.758 3.960 0.006 0.000 0.223 154 G C -0.571 174.343 174.900 0.022 0.000 0.990 154 G CA -0.076 45.040 45.100 0.025 0.000 0.671 154 G HN 0.563 nan 8.290 nan 0.000 0.521 155 I N 1.560 122.141 120.570 0.019 0.000 2.509 155 I HA 0.575 4.749 4.170 0.006 0.000 0.293 155 I C 0.995 177.113 176.117 0.002 0.000 1.020 155 I CA -0.048 61.255 61.300 0.005 0.000 1.088 155 I CB 1.956 39.962 38.000 0.009 0.000 1.267 155 I HN 0.368 nan 8.210 nan 0.000 0.430 156 S N 3.530 119.225 115.700 -0.009 0.000 2.617 156 S HA 0.018 4.492 4.470 0.006 0.000 0.255 156 S C 1.230 175.829 174.600 -0.001 0.000 1.318 156 S CA -0.424 57.773 58.200 -0.005 0.000 0.978 156 S CB 0.517 63.712 63.200 -0.009 0.000 0.961 156 S HN 0.769 nan 8.310 nan 0.000 0.582 157 C N 1.066 120.369 119.300 0.004 0.000 2.435 157 C HA 0.006 4.469 4.460 0.006 0.000 0.279 157 C C 2.785 177.779 174.990 0.007 0.000 1.321 157 C CA 0.566 59.590 59.018 0.009 0.000 1.752 157 C CB -1.726 26.021 27.740 0.012 0.000 1.959 157 C HN 0.850 nan 8.230 nan 0.000 0.500 158 N N 1.083 119.784 118.700 0.002 0.000 2.080 158 N HA -0.099 4.645 4.740 0.006 0.000 0.189 158 N C 1.661 177.161 175.510 -0.017 0.000 1.036 158 N CA 1.268 54.319 53.050 0.002 0.000 0.846 158 N CB -0.548 37.941 38.487 0.003 0.000 1.015 158 N HN 0.599 nan 8.380 nan 0.000 0.423 159 E N 0.786 120.964 120.200 -0.037 0.000 2.058 159 E HA -0.149 4.205 4.350 0.006 0.000 0.194 159 E C 1.903 178.455 176.600 -0.079 0.000 0.997 159 E CA 1.309 57.660 56.400 -0.080 0.000 0.801 159 E CB -0.145 29.505 29.700 -0.083 0.000 0.746 159 E HN 0.363 nan 8.360 nan 0.000 0.450 160 A N 1.224 124.025 122.820 -0.030 0.000 1.933 160 A HA -0.263 4.061 4.320 0.006 0.000 0.218 160 A C 2.133 179.732 177.584 0.024 0.000 1.175 160 A CA 1.616 53.657 52.037 0.007 0.000 0.628 160 A CB -0.483 18.534 19.000 0.029 0.000 0.814 160 A HN 0.246 nan 8.150 nan 0.000 0.444 161 Q N -0.393 119.416 119.800 0.015 0.000 2.119 161 Q HA -0.188 4.156 4.340 0.006 0.000 0.201 161 Q C 1.561 177.570 176.000 0.015 0.000 0.972 161 Q CA 1.509 57.328 55.803 0.027 0.000 0.847 161 Q CB -0.151 28.605 28.738 0.029 0.000 0.903 161 Q HN 0.632 nan 8.270 nan 0.000 0.433 162 N N 0.696 119.382 118.700 -0.022 0.000 2.142 162 N HA -0.122 4.621 4.740 0.006 0.000 0.186 162 N C 1.653 177.114 175.510 -0.083 0.000 1.023 162 N CA 1.187 54.192 53.050 -0.075 0.000 0.852 162 N CB -0.199 38.221 38.487 -0.112 0.000 0.998 162 N HN 0.277 nan 8.380 nan 0.000 0.424 163 R N 0.641 121.108 120.500 -0.055 0.000 2.096 163 R HA 0.035 4.379 4.340 0.006 0.000 0.235 163 R C 2.198 178.644 176.300 0.242 0.000 1.127 163 R CA 0.871 57.017 56.100 0.075 0.000 0.968 163 R CB -0.133 30.211 30.300 0.073 0.000 0.861 163 R HN 0.210 nan 8.270 nan 0.000 0.440 164 R N 0.320 120.909 120.500 0.148 0.000 2.092 164 R HA -0.044 4.300 4.340 0.006 0.000 0.231 164 R C 2.315 178.658 176.300 0.072 0.000 1.119 164 R CA 1.268 57.435 56.100 0.112 0.000 0.970 164 R CB -0.044 30.300 30.300 0.073 0.000 0.864 164 R HN 0.179 nan 8.270 nan 0.000 0.440 165 R N 0.233 120.752 120.500 0.031 0.000 2.090 165 R HA -0.043 4.300 4.340 0.006 0.000 0.228 165 R C 2.323 178.587 176.300 -0.060 0.000 1.110 165 R CA 0.826 56.921 56.100 -0.009 0.000 0.973 165 R CB -0.329 29.947 30.300 -0.039 0.000 0.869 165 R HN 0.240 nan 8.270 nan 0.000 0.440 166 L N 1.007 122.194 121.223 -0.060 0.000 1.994 166 L HA -0.215 4.129 4.340 0.006 0.000 0.208 166 L C 2.745 179.578 176.870 -0.062 0.000 1.071 166 L CA 1.562 56.364 54.840 -0.064 0.000 0.745 166 L CB -0.333 41.793 42.059 0.111 0.000 0.892 166 L HN 0.189 nan 8.230 nan 0.000 0.431 167 R N -0.674 119.916 120.500 0.150 0.000 2.096 167 R HA -0.229 4.114 4.340 0.006 0.000 0.240 167 R C 2.481 178.806 176.300 0.042 0.000 1.139 167 R CA 2.066 58.271 56.100 0.175 0.000 0.952 167 R CB -0.381 30.018 30.300 0.165 0.000 0.854 167 R HN 0.347 nan 8.270 nan 0.000 0.436 168 S N 0.137 115.853 115.700 0.028 0.000 2.382 168 S HA -0.105 4.369 4.470 0.006 0.000 0.228 168 S C 1.984 176.587 174.600 0.005 0.000 1.027 168 S CA 1.257 59.471 58.200 0.022 0.000 0.991 168 S CB -0.194 63.024 63.200 0.029 0.000 0.823 168 S HN 0.390 nan 8.310 nan 0.000 0.469 169 I N 1.234 121.785 120.570 -0.031 0.000 2.226 169 I HA -0.181 3.993 4.170 0.006 0.000 0.245 169 I C 2.441 178.525 176.117 -0.054 0.000 1.100 169 I CA 1.030 62.306 61.300 -0.041 0.000 1.374 169 I CB -0.234 37.720 38.000 -0.075 0.000 1.057 169 I HN 0.358 nan 8.210 nan 0.000 0.413 170 M N -0.222 119.279 119.600 -0.165 0.000 2.123 170 M HA -0.144 4.339 4.480 0.006 0.000 0.263 170 M C 2.162 178.565 176.300 0.171 0.000 1.069 170 M CA 1.649 56.847 55.300 -0.170 0.000 1.133 170 M CB -1.244 30.897 32.600 -0.764 0.000 1.356 170 M HN 0.214 nan 8.290 nan 0.000 0.415 171 E N 0.325 120.596 120.200 0.118 0.000 2.077 171 E HA -0.157 4.197 4.350 0.006 0.000 0.193 171 E C 1.550 178.213 176.600 0.104 0.000 0.989 171 E CA 0.799 57.285 56.400 0.143 0.000 0.800 171 E CB -0.147 29.616 29.700 0.104 0.000 0.746 171 E HN 0.480 nan 8.360 nan 0.000 0.452 172 N N 0.064 118.810 118.700 0.077 0.000 2.571 172 N HA -0.022 4.721 4.740 0.006 0.000 0.189 172 N C 0.569 176.120 175.510 0.068 0.000 1.154 172 N CA 0.539 53.624 53.050 0.058 0.000 0.907 172 N CB 0.417 38.930 38.487 0.043 0.000 0.977 172 N HN -0.067 nan 8.380 nan 0.000 0.449 173 S N -1.179 114.596 115.700 0.126 0.000 2.650 173 S HA 0.336 4.810 4.470 0.006 0.000 0.240 173 S C 1.063 175.693 174.600 0.050 0.000 1.007 173 S CA 0.095 58.381 58.200 0.143 0.000 0.984 173 S CB 1.080 64.428 63.200 0.246 0.000 0.910 173 S HN 0.459 nan 8.310 nan 0.000 0.509 174 G N 1.196 109.982 108.800 -0.023 0.000 2.134 174 G HA2 -0.206 3.757 3.960 0.006 0.000 0.209 174 G HA3 -0.206 3.757 3.960 0.006 0.000 0.209 174 G C -0.213 174.450 174.900 -0.395 0.000 0.993 174 G CA -0.539 44.426 45.100 -0.224 0.000 0.669 174 G HN 0.394 nan 8.290 nan 0.000 0.519 175 F N -0.087 119.879 119.950 0.028 0.000 2.523 175 F HA 0.801 5.333 4.527 0.007 0.000 0.329 175 F C 0.421 176.286 175.800 0.109 0.000 1.061 175 F CA -1.217 56.826 58.000 0.071 0.000 0.967 175 F CB 1.728 40.792 39.000 0.107 0.000 1.218 175 F HN -0.062 nan 8.300 nan 0.000 0.480 176 E N 0.946 121.349 120.200 0.338 0.000 2.171 176 E HA 0.661 5.015 4.350 0.006 0.000 0.271 176 E C -0.609 176.175 176.600 0.307 0.000 0.916 176 E CA -0.576 55.976 56.400 0.254 0.000 0.774 176 E CB 1.608 31.400 29.700 0.153 0.000 1.128 176 E HN 0.670 nan 8.360 nan 0.000 0.403 177 A N 3.021 126.009 122.820 0.280 0.000 2.251 177 A HA 0.487 4.811 4.320 0.006 0.000 0.278 177 A C -1.113 176.591 177.584 0.201 0.000 1.206 177 A CA -0.056 52.081 52.037 0.165 0.000 0.822 177 A CB 0.285 19.384 19.000 0.163 0.000 1.187 177 A HN 0.607 nan 8.150 nan 0.000 0.504 178 Y N -0.759 119.541 120.300 0.000 0.000 2.396 178 Y HA 0.364 4.918 4.550 0.006 0.000 0.332 178 Y C 1.137 177.060 175.900 0.037 0.000 1.034 178 Y CA -0.575 57.544 58.100 0.032 0.000 1.057 178 Y CB 1.637 40.158 38.460 0.103 0.000 1.220 178 Y HN 0.722 nan 8.280 nan 0.000 0.440 179 S N 4.283 119.773 115.700 -0.351 0.000 2.400 179 S HA -0.158 4.315 4.470 0.006 0.000 0.232 179 S C 1.409 175.701 174.600 -0.512 0.000 1.025 179 S CA 1.577 59.587 58.200 -0.317 0.000 0.993 179 S CB -0.270 62.735 63.200 -0.325 0.000 0.808 179 S HN 0.741 nan 8.310 nan 0.000 0.478 180 L N 0.477 121.070 121.223 -1.049 0.000 2.492 180 L HA 0.305 4.648 4.340 0.006 0.000 0.223 180 L C 0.278 176.921 176.870 -0.378 0.000 1.132 180 L CA 0.646 54.977 54.840 -0.848 0.000 0.850 180 L CB -0.294 41.208 42.059 -0.929 0.000 0.966 180 L HN 0.342 nan 8.230 nan 0.000 0.454 181 E N 0.028 119.889 120.200 -0.565 0.000 2.302 181 E HA 0.039 4.392 4.350 0.006 0.000 0.263 181 E C 0.018 176.036 176.600 -0.970 0.000 0.897 181 E CA -0.433 55.358 56.400 -1.014 0.000 0.809 181 E CB 0.928 29.937 29.700 -1.152 0.000 1.270 181 E HN 0.180 nan 8.360 nan 0.000 0.410 182 W N 3.612 124.432 121.300 -0.800 0.000 2.468 182 W HA -0.123 4.548 4.660 0.018 0.000 0.262 182 W C 0.597 177.044 176.519 -0.119 0.000 1.241 182 W CA 0.330 57.219 57.345 -0.759 0.000 1.232 182 W CB -0.422 28.745 29.460 -0.487 0.000 1.124 182 W HN 0.648 nan 8.180 nan 0.000 0.597 183 W N 1.164 122.200 121.300 -0.440 0.000 2.942 183 W HA 0.252 4.914 4.660 0.003 0.000 0.263 183 W C 0.503 177.094 176.519 0.119 0.000 1.296 183 W CA 0.017 57.285 57.345 -0.128 0.000 1.504 183 W CB -1.362 27.897 29.460 -0.336 0.000 1.096 183 W HN -0.145 nan 8.180 nan 0.000 0.639 184 H N 0.693 119.552 119.070 -0.352 0.000 2.646 184 H HA 0.316 4.875 4.556 0.005 0.000 0.325 184 H C -1.555 173.374 175.328 -0.666 0.000 1.075 184 H CA -0.178 55.764 56.048 -0.177 0.000 1.421 184 H CB 0.220 29.928 29.762 -0.090 0.000 1.461 184 H HN 0.052 nan 8.280 nan 0.000 0.525 185 Y N 2.995 123.041 120.300 -0.424 0.000 2.479 185 Y HA 0.410 4.962 4.550 0.005 0.000 0.338 185 Y C -1.097 174.648 175.900 -0.259 0.000 1.055 185 Y CA -1.005 56.949 58.100 -0.244 0.000 1.023 185 Y CB 1.749 40.102 38.460 -0.179 0.000 1.287 185 Y HN 0.389 nan 8.280 nan 0.000 0.447 186 V N 3.589 123.557 119.914 0.090 0.000 2.680 186 V HA 0.381 4.504 4.120 0.006 0.000 0.309 186 V C -0.513 175.727 176.094 0.244 0.000 1.052 186 V CA -1.061 61.304 62.300 0.109 0.000 0.908 186 V CB 2.092 33.938 31.823 0.037 0.000 1.001 186 V HN 0.586 nan 8.190 nan 0.000 0.431 187 L N 3.532 124.804 121.223 0.082 0.000 2.499 187 L HA 0.240 4.583 4.340 0.006 0.000 0.273 187 L C 1.685 178.475 176.870 -0.133 0.000 1.195 187 L CA 0.788 55.478 54.840 -0.251 0.000 0.882 187 L CB 0.106 42.017 42.059 -0.246 0.000 1.133 187 L HN 0.693 nan 8.230 nan 0.000 0.483 188 R N 1.942 122.343 120.500 -0.165 0.000 2.073 188 R HA -0.051 4.293 4.340 0.006 0.000 0.234 188 R C -0.315 175.939 176.300 -0.077 0.000 1.134 188 R CA 1.522 57.575 56.100 -0.078 0.000 0.952 188 R CB 0.217 30.473 30.300 -0.075 0.000 0.850 188 R HN 0.708 nan 8.270 nan 0.000 0.433 189 D N 1.428 121.761 120.400 -0.113 0.000 2.462 189 D HA 0.055 4.699 4.640 0.006 0.000 0.249 189 D C -0.890 175.331 176.300 -0.131 0.000 1.117 189 D CA -0.133 53.807 54.000 -0.100 0.000 0.900 189 D CB 1.202 41.947 40.800 -0.092 0.000 1.039 189 D HN 0.415 nan 8.370 nan 0.000 0.516 190 E N 1.429 121.559 120.200 -0.117 0.000 2.277 190 E HA 0.307 4.660 4.350 0.006 0.000 0.274 190 E C -1.788 174.693 176.600 -0.198 0.000 1.022 190 E CA -1.553 54.763 56.400 -0.141 0.000 0.853 190 E CB 1.854 31.506 29.700 -0.080 0.000 1.086 190 E HN -0.014 nan 8.360 nan 0.000 0.397 191 P HA -0.159 nan 4.420 nan 0.000 0.220 191 P C -0.441 176.445 177.300 -0.690 0.000 1.148 191 P CA 1.242 63.971 63.100 -0.618 0.000 0.803 191 P CB -0.063 31.064 31.700 -0.954 0.000 0.782 192 Y N 0.355 120.674 120.300 0.032 0.000 2.490 192 Y HA 0.382 4.935 4.550 0.006 0.000 0.346 192 Y C -2.319 173.573 175.900 -0.015 0.000 1.023 192 Y CA -2.861 55.278 58.100 0.065 0.000 1.142 192 Y CB 0.716 39.332 38.460 0.260 0.000 1.126 192 Y HN 0.007 nan 8.280 nan 0.000 0.647 193 P HA 0.054 nan 4.420 nan 0.000 0.272 193 P C 0.068 177.366 177.300 -0.003 0.000 1.240 193 P CA 0.187 63.286 63.100 -0.002 0.000 0.791 193 P CB 0.861 32.567 31.700 0.011 0.000 0.978 194 N N -2.806 115.900 118.700 0.010 0.000 2.895 194 N HA -0.151 4.593 4.740 0.006 0.000 0.237 194 N C -0.522 175.005 175.510 0.029 0.000 0.934 194 N CA 1.273 54.393 53.050 0.117 0.000 0.984 194 N CB -2.198 36.344 38.487 0.091 0.000 1.089 194 N HN 0.355 nan 8.380 nan 0.000 0.604 195 S N 0.495 116.075 115.700 -0.200 0.000 2.448 195 S HA 0.480 4.954 4.470 0.006 0.000 0.320 195 S C -0.729 173.466 174.600 -0.675 0.000 1.071 195 S CA -0.489 57.471 58.200 -0.401 0.000 1.113 195 S CB 0.522 63.390 63.200 -0.554 0.000 0.972 195 S HN 0.169 nan 8.310 nan 0.000 0.465 196 Y N 2.709 122.817 120.300 -0.319 0.000 2.478 196 Y HA 0.433 4.987 4.550 0.006 0.000 0.329 196 Y C -0.069 175.753 175.900 -0.130 0.000 0.967 196 Y CA -1.023 57.009 58.100 -0.113 0.000 1.255 196 Y CB 0.092 38.542 38.460 -0.016 0.000 1.103 196 Y HN 0.532 nan 8.280 nan 0.000 0.497 197 F N 1.536 121.605 119.950 0.198 0.000 2.403 197 F HA 0.221 4.752 4.527 0.006 0.000 0.320 197 F C 0.962 176.817 175.800 0.091 0.000 1.176 197 F CA -0.051 58.026 58.000 0.128 0.000 1.206 197 F CB 0.712 39.725 39.000 0.021 0.000 1.235 197 F HN 0.351 nan 8.300 nan 0.000 0.565 198 D N 0.537 121.089 120.400 0.254 0.000 2.760 198 D HA 0.111 4.755 4.640 0.006 0.000 0.314 198 D C -0.828 175.512 176.300 0.066 0.000 1.464 198 D CA -0.229 53.825 54.000 0.090 0.000 0.797 198 D CB -0.180 40.661 40.800 0.068 0.000 1.149 198 D HN 0.174 nan 8.370 nan 0.000 0.455 199 F N -0.527 119.451 119.950 0.047 0.000 2.389 199 F HA 0.781 5.311 4.527 0.006 0.000 0.337 199 F C -2.441 173.358 175.800 -0.002 0.000 1.112 199 F CA -2.420 55.544 58.000 -0.061 0.000 1.192 199 F CB -0.065 38.797 39.000 -0.230 0.000 1.185 199 F HN -0.223 nan 8.300 nan 0.000 0.552 200 P HA 0.155 nan 4.420 nan 0.000 0.274 200 P C -0.774 176.528 177.300 0.002 0.000 1.237 200 P CA -0.553 62.517 63.100 -0.050 0.000 0.793 200 P CB 1.153 32.846 31.700 -0.013 0.000 0.977 201 V N 2.805 122.634 119.914 -0.142 0.000 2.352 201 V HA 0.240 4.364 4.120 0.006 0.000 0.253 201 V C 0.518 176.680 176.094 0.113 0.000 1.083 201 V CA 0.741 63.031 62.300 -0.018 0.000 0.993 201 V CB -1.036 30.667 31.823 -0.200 0.000 1.111 201 V HN 0.614 nan 8.190 nan 0.000 0.490 202 K N 0.000 120.517 120.400 0.195 0.000 2.780 202 K HA 0.000 4.324 4.320 0.006 0.000 0.191 202 K CA 0.000 56.416 56.287 0.216 0.000 0.838 202 K CB 0.000 32.571 32.500 0.118 0.000 1.064 202 K HN 0.000 nan 8.250 nan 0.000 0.543