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_B 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 0.000 176.066 176.300 -0.390 0.000 1.140 1 M CA 0.000 55.117 55.300 -0.305 0.000 0.988 1 M CB 0.000 32.392 32.600 -0.347 0.000 1.302 2 E N 2.386 122.169 120.200 -0.696 0.000 2.459 2 E HA 0.276 4.630 4.350 0.006 0.000 0.264 2 E C -0.881 175.424 176.600 -0.492 0.000 1.055 2 E CA 0.158 56.031 56.400 -0.878 0.000 0.957 2 E CB 0.504 28.954 29.700 -2.084 0.000 0.952 2 E HN 0.627 nan 8.360 nan 0.000 0.448 3 I N 3.540 123.911 120.570 -0.331 0.000 2.496 3 I HA 0.318 4.492 4.170 0.006 0.000 0.285 3 I C 1.316 177.431 176.117 -0.003 0.000 1.080 3 I CA 1.603 62.835 61.300 -0.114 0.000 1.404 3 I CB 0.502 38.459 38.000 -0.072 0.000 1.403 3 I HN 0.715 nan 8.210 nan 0.000 0.539 4 G N 5.105 113.977 108.800 0.120 0.000 2.199 4 G HA2 -0.271 3.692 3.960 0.006 0.000 0.254 4 G HA3 -0.271 3.692 3.960 0.006 0.000 0.254 4 G C 0.171 174.942 174.900 -0.215 0.000 0.982 4 G CA -0.013 45.183 45.100 0.160 0.000 0.632 4 G HN 0.452 nan 8.290 nan 0.000 0.529 5 F N 0.222 119.911 119.950 -0.435 0.000 2.523 5 F HA 0.829 5.360 4.527 0.006 0.000 0.329 5 F C 0.629 175.946 175.800 -0.805 0.000 1.061 5 F CA 0.066 57.702 58.000 -0.607 0.000 0.967 5 F CB 2.406 41.081 39.000 -0.542 0.000 1.218 5 F HN 0.080 nan 8.300 nan 0.000 0.480 6 T N 0.815 115.052 114.554 -0.528 0.000 2.853 6 T HA 0.491 4.845 4.350 0.006 0.000 0.311 6 T C -1.474 173.055 174.700 -0.285 0.000 1.307 6 T CA -0.635 61.170 62.100 -0.490 0.000 1.019 6 T CB 0.486 68.999 68.868 -0.591 0.000 1.264 6 T HN 0.168 nan 8.240 nan 0.000 0.497 7 F N 3.818 123.699 119.950 -0.114 0.000 2.506 7 F HA 0.306 4.836 4.527 0.006 0.000 0.371 7 F C 1.713 177.407 175.800 -0.176 0.000 1.078 7 F CA -0.708 57.212 58.000 -0.133 0.000 1.195 7 F CB 0.225 39.148 39.000 -0.128 0.000 1.099 7 F HN 0.474 nan 8.300 nan 0.000 0.548 8 L N 2.542 123.758 121.223 -0.012 0.000 2.127 8 L HA -0.223 4.121 4.340 0.006 0.000 0.211 8 L C 2.147 178.939 176.870 -0.130 0.000 1.089 8 L CA 1.376 56.171 54.840 -0.074 0.000 0.757 8 L CB -0.455 41.570 42.059 -0.056 0.000 0.899 8 L HN 0.636 nan 8.230 nan 0.000 0.434 9 D N -0.057 120.203 120.400 -0.234 0.000 2.264 9 D HA -0.215 4.428 4.640 0.006 0.000 0.208 9 D C 1.328 177.547 176.300 -0.136 0.000 0.966 9 D CA 0.838 54.715 54.000 -0.203 0.000 0.864 9 D CB -0.161 40.383 40.800 -0.426 0.000 0.933 9 D HN 0.497 nan 8.370 nan 0.000 0.499 10 E N -0.296 119.857 120.200 -0.078 0.000 2.482 10 E HA 0.001 4.355 4.350 0.006 0.000 0.196 10 E C 1.559 178.036 176.600 -0.206 0.000 1.047 10 E CA 0.057 56.450 56.400 -0.011 0.000 0.869 10 E CB 0.439 30.216 29.700 0.128 0.000 0.836 10 E HN 0.379 nan 8.360 nan 0.000 0.520 11 I N -0.322 120.081 120.570 -0.278 0.000 3.443 11 I HA 0.001 4.175 4.170 0.006 0.000 0.277 11 I C 0.796 176.677 176.117 -0.393 0.000 1.169 11 I CA 0.537 61.683 61.300 -0.258 0.000 1.419 11 I CB 0.294 38.272 38.000 -0.037 0.000 1.331 11 I HN -0.224 nan 8.210 nan 0.000 0.458 12 V N 3.345 123.099 119.914 -0.266 0.000 2.258 12 V HA 0.154 4.278 4.120 0.006 0.000 0.258 12 V C 1.556 177.581 176.094 -0.114 0.000 1.121 12 V CA -0.322 61.899 62.300 -0.132 0.000 0.942 12 V CB -0.357 31.447 31.823 -0.033 0.000 1.170 12 V HN 0.286 nan 8.190 nan 0.000 0.487 13 H N 3.994 123.115 119.070 0.085 0.000 2.321 13 H HA -0.081 4.478 4.556 0.006 0.000 0.300 13 H C 2.183 177.587 175.328 0.126 0.000 1.087 13 H CA 1.904 58.012 56.048 0.100 0.000 1.319 13 H CB 0.007 29.818 29.762 0.081 0.000 1.379 13 H HN 0.660 nan 8.280 nan 0.000 0.501 14 G N 0.795 109.736 108.800 0.236 0.000 3.181 14 G HA2 0.127 4.090 3.960 0.006 0.000 0.219 14 G HA3 0.127 4.090 3.960 0.006 0.000 0.219 14 G C 0.378 175.407 174.900 0.215 0.000 1.182 14 G CA -0.133 45.087 45.100 0.201 0.000 0.791 14 G HN 0.107 nan 8.290 nan 0.000 0.537 15 V N 0.481 120.529 119.914 0.223 0.000 2.655 15 V HA 0.335 4.459 4.120 0.006 0.000 0.300 15 V C 0.538 176.827 176.094 0.325 0.000 1.044 15 V CA -0.476 61.966 62.300 0.236 0.000 1.095 15 V CB 0.815 32.740 31.823 0.170 0.000 0.952 15 V HN 0.339 nan 8.190 nan 0.000 0.485 16 R N 4.878 125.539 120.500 0.268 0.000 2.410 16 R HA 0.579 4.923 4.340 0.006 0.000 0.288 16 R C -0.977 175.471 176.300 0.248 0.000 1.051 16 R CA -0.053 56.141 56.100 0.155 0.000 1.021 16 R CB 1.110 31.415 30.300 0.008 0.000 1.032 16 R HN 0.833 nan 8.270 nan 0.000 0.481 17 W N 1.038 122.309 121.300 -0.048 0.000 3.074 17 W HA 0.546 5.209 4.660 0.005 0.000 0.332 17 W C -1.810 174.700 176.519 -0.015 0.000 1.253 17 W CA -0.916 56.397 57.345 -0.053 0.000 1.180 17 W CB 1.248 30.701 29.460 -0.011 0.000 1.445 17 W HN 0.437 nan 8.180 nan 0.000 0.573 18 D N 1.787 122.353 120.400 0.276 0.000 2.351 18 D HA 0.318 4.962 4.640 0.006 0.000 0.235 18 D C -1.010 175.456 176.300 0.277 0.000 1.331 18 D CA -0.288 53.824 54.000 0.187 0.000 0.959 18 D CB 1.033 41.940 40.800 0.177 0.000 1.432 18 D HN 0.812 nan 8.370 nan 0.000 0.544 19 A N 4.478 127.490 122.820 0.321 0.000 2.785 19 A HA 0.123 4.446 4.320 0.006 0.000 0.294 19 A C 1.605 179.177 177.584 -0.020 0.000 1.597 19 A CA -0.133 52.001 52.037 0.161 0.000 1.283 19 A CB 0.072 19.219 19.000 0.245 0.000 1.088 19 A HN 0.406 nan 8.150 nan 0.000 0.568 20 K N 1.081 121.382 120.400 -0.166 0.000 2.127 20 K HA -0.189 4.134 4.320 0.006 0.000 0.208 20 K C 0.578 177.048 176.600 -0.217 0.000 1.047 20 K CA 1.775 57.923 56.287 -0.230 0.000 0.927 20 K CB -0.267 32.016 32.500 -0.361 0.000 0.716 20 K HN 0.851 nan 8.250 nan 0.000 0.450 21 Y N -0.571 119.505 120.300 -0.373 0.000 2.511 21 Y HA 0.192 4.745 4.550 0.006 0.000 0.279 21 Y C 1.634 177.181 175.900 -0.588 0.000 1.157 21 Y CA -0.327 57.380 58.100 -0.655 0.000 1.300 21 Y CB -0.330 37.417 38.460 -1.188 0.000 1.052 21 Y HN -0.051 nan 8.280 nan 0.000 0.529 22 A N -0.930 121.774 122.820 -0.193 0.000 2.415 22 A HA 0.353 4.676 4.320 0.006 0.000 0.248 22 A C 0.692 178.205 177.584 -0.119 0.000 1.299 22 A CA 0.306 52.312 52.037 -0.053 0.000 0.899 22 A CB -0.249 18.823 19.000 0.120 0.000 0.997 22 A HN 0.142 nan 8.150 nan 0.000 0.506 23 T N -2.585 111.866 114.554 -0.171 0.000 2.865 23 T HA 0.291 4.645 4.350 0.006 0.000 0.294 23 T C 0.156 174.763 174.700 -0.155 0.000 1.119 23 T CA -0.545 61.522 62.100 -0.055 0.000 1.007 23 T CB 0.781 69.687 68.868 0.062 0.000 1.225 23 T HN 0.417 nan 8.240 nan 0.000 0.515 24 W N 0.683 121.974 121.300 -0.014 0.000 3.047 24 W HA 0.080 4.744 4.660 0.006 0.000 0.250 24 W C 0.578 177.083 176.519 -0.022 0.000 1.314 24 W CA -0.008 57.322 57.345 -0.024 0.000 1.540 24 W CB 0.177 29.634 29.460 -0.006 0.000 1.127 24 W HN 0.620 nan 8.180 nan 0.000 0.679 25 D N 1.663 122.172 120.400 0.180 0.000 2.896 25 D HA 0.015 4.659 4.640 0.006 0.000 0.240 25 D C 0.174 176.522 176.300 0.079 0.000 1.193 25 D CA 0.174 54.263 54.000 0.148 0.000 0.983 25 D CB -0.575 40.313 40.800 0.147 0.000 1.074 25 D HN 0.130 nan 8.370 nan 0.000 0.496 26 N N -0.552 118.105 118.700 -0.072 0.000 2.831 26 N HA 0.104 4.848 4.740 0.006 0.000 0.276 26 N C 0.714 175.782 175.510 -0.737 0.000 1.416 26 N CA -0.775 52.088 53.050 -0.311 0.000 0.799 26 N CB 0.261 38.624 38.487 -0.206 0.000 1.554 26 N HN 0.052 nan 8.380 nan 0.000 0.541 27 F N -1.009 118.239 119.950 -1.171 0.000 2.451 27 F HA 0.044 4.575 4.527 0.006 0.000 0.299 27 F C 2.222 177.452 175.800 -0.949 0.000 1.101 27 F CA 1.000 58.243 58.000 -1.261 0.000 1.436 27 F CB -0.914 37.382 39.000 -1.174 0.000 1.074 27 F HN 0.582 nan 8.300 nan 0.000 0.553 28 T N -3.175 110.667 114.554 -1.188 0.000 3.067 28 T HA 0.360 4.713 4.350 0.006 0.000 0.261 28 T C 1.906 176.438 174.700 -0.280 0.000 1.110 28 T CA 0.672 62.173 62.100 -1.000 0.000 1.113 28 T CB -0.439 67.882 68.868 -0.911 0.000 0.917 28 T HN 0.832 nan 8.240 nan 0.000 0.499 29 G N 1.240 109.901 108.800 -0.232 0.000 2.205 29 G HA2 -0.234 3.730 3.960 0.006 0.000 0.261 29 G HA3 -0.234 3.730 3.960 0.006 0.000 0.261 29 G C 0.007 174.948 174.900 0.069 0.000 0.980 29 G CA 0.526 45.629 45.100 0.005 0.000 0.632 29 G HN 0.754 nan 8.290 nan 0.000 0.533 30 K N 0.078 120.393 120.400 -0.142 0.000 2.378 30 K HA 0.578 4.902 4.320 0.006 0.000 0.244 30 K C -3.016 173.229 176.600 -0.592 0.000 1.039 30 K CA -2.436 53.630 56.287 -0.369 0.000 0.863 30 K CB 1.878 34.247 32.500 -0.218 0.000 1.326 30 K HN -0.098 nan 8.250 nan 0.000 0.460 31 P HA -0.017 nan 4.420 nan 0.000 0.266 31 P C -0.712 176.345 177.300 -0.405 0.000 1.195 31 P CA -0.184 62.550 63.100 -0.609 0.000 0.768 31 P CB 0.415 31.716 31.700 -0.664 0.000 0.838 32 V N 2.800 122.505 119.914 -0.349 0.000 2.567 32 V HA 0.120 4.244 4.120 0.006 0.000 0.289 32 V C 0.600 176.589 176.094 -0.175 0.000 1.049 32 V CA -0.376 61.699 62.300 -0.375 0.000 0.969 32 V CB 1.050 32.500 31.823 -0.622 0.000 0.995 32 V HN 0.509 nan 8.190 nan 0.000 0.471 33 D N 2.876 123.142 120.400 -0.223 0.000 2.493 33 D HA 0.362 5.005 4.640 0.006 0.000 0.240 33 D C 1.086 177.308 176.300 -0.129 0.000 1.142 33 D CA 1.801 55.711 54.000 -0.150 0.000 0.872 33 D CB 0.784 41.487 40.800 -0.162 0.000 1.173 33 D HN 0.920 nan 8.370 nan 0.000 0.467 34 G N 2.891 111.622 108.800 -0.114 0.000 2.213 34 G HA2 -0.264 3.700 3.960 0.006 0.000 0.226 34 G HA3 -0.264 3.700 3.960 0.006 0.000 0.226 34 G C 0.036 174.765 174.900 -0.285 0.000 0.992 34 G CA -0.002 44.975 45.100 -0.206 0.000 0.632 34 G HN 0.501 nan 8.290 nan 0.000 0.511 35 Y N 1.621 121.851 120.300 -0.115 0.000 2.595 35 Y HA 0.553 5.107 4.550 0.006 0.000 0.336 35 Y C 1.228 177.104 175.900 -0.040 0.000 0.996 35 Y CA -0.274 57.793 58.100 -0.054 0.000 1.260 35 Y CB 1.054 39.485 38.460 -0.049 0.000 1.108 35 Y HN 0.277 nan 8.280 nan 0.000 0.509 36 E N 1.437 121.693 120.200 0.094 0.000 2.481 36 E HA 0.176 4.530 4.350 0.006 0.000 0.198 36 E C -0.532 176.133 176.600 0.109 0.000 1.027 36 E CA 0.140 56.587 56.400 0.077 0.000 0.900 36 E CB 0.986 30.719 29.700 0.056 0.000 0.993 36 E HN 0.214 nan 8.360 nan 0.000 0.482 37 V N 1.727 121.735 119.914 0.157 0.000 2.709 37 V HA 0.148 4.271 4.120 0.006 0.000 0.308 37 V C -0.613 175.600 176.094 0.198 0.000 1.062 37 V CA -1.015 61.381 62.300 0.161 0.000 0.901 37 V CB 2.037 33.971 31.823 0.186 0.000 1.003 37 V HN 0.054 nan 8.190 nan 0.000 0.425 38 N N 4.927 123.739 118.700 0.188 0.000 3.245 38 N HA 0.305 5.048 4.740 0.006 0.000 0.296 38 N C -0.229 175.519 175.510 0.398 0.000 1.254 38 N CA 0.101 53.307 53.050 0.260 0.000 1.190 38 N CB -0.276 38.340 38.487 0.216 0.000 1.460 38 N HN 0.620 nan 8.380 nan 0.000 0.538 39 R N 0.606 121.262 120.500 0.260 0.000 2.799 39 R HA 0.497 4.841 4.340 0.006 0.000 0.270 39 R C -0.658 175.662 176.300 0.034 0.000 1.010 39 R CA -0.870 55.234 56.100 0.007 0.000 0.916 39 R CB 1.492 31.654 30.300 -0.229 0.000 1.228 39 R HN 0.135 nan 8.270 nan 0.000 0.469 40 I N 2.509 122.949 120.570 -0.217 0.000 2.312 40 I HA 0.295 4.469 4.170 0.006 0.000 0.290 40 I C 0.032 176.218 176.117 0.115 0.000 1.008 40 I CA -0.603 60.699 61.300 0.003 0.000 1.226 40 I CB 1.240 39.191 38.000 -0.082 0.000 1.371 40 I HN 0.261 nan 8.210 nan 0.000 0.468 41 V N 5.416 125.472 119.914 0.237 0.000 2.612 41 V HA 0.948 5.072 4.120 0.006 0.000 0.301 41 V C 0.550 176.818 176.094 0.291 0.000 1.046 41 V CA -0.270 62.170 62.300 0.234 0.000 0.946 41 V CB 1.863 33.841 31.823 0.259 0.000 1.003 41 V HN 1.001 nan 8.190 nan 0.000 0.459 42 G N 1.199 110.132 108.800 0.222 0.000 2.623 42 G HA2 0.461 4.424 3.960 0.006 0.000 0.290 42 G HA3 0.461 4.424 3.960 0.006 0.000 0.290 42 G C -0.808 174.032 174.900 -0.100 0.000 1.437 42 G CA -0.511 44.706 45.100 0.195 0.000 0.798 42 G HN 0.531 nan 8.290 nan 0.000 0.488 43 T N 0.315 114.666 114.554 -0.338 0.000 2.932 43 T HA 0.130 4.484 4.350 0.006 0.000 0.312 43 T C 1.125 175.613 174.700 -0.353 0.000 1.071 43 T CA 0.432 62.148 62.100 -0.640 0.000 1.128 43 T CB 0.175 68.776 68.868 -0.445 0.000 0.984 43 T HN 0.335 nan 8.240 nan 0.000 0.549 44 Y N 1.458 121.618 120.300 -0.233 0.000 2.315 44 Y HA -0.113 4.441 4.550 0.006 0.000 0.288 44 Y C 2.330 178.160 175.900 -0.117 0.000 1.154 44 Y CA 1.243 59.261 58.100 -0.136 0.000 1.229 44 Y CB -0.154 38.235 38.460 -0.119 0.000 0.980 44 Y HN 0.704 nan 8.280 nan 0.000 0.540 45 E N -0.746 119.453 120.200 -0.003 0.000 2.158 45 E HA -0.127 4.226 4.350 0.006 0.000 0.191 45 E C 2.006 178.568 176.600 -0.063 0.000 0.982 45 E CA 0.659 57.023 56.400 -0.060 0.000 0.823 45 E CB -0.396 29.224 29.700 -0.134 0.000 0.766 45 E HN 0.287 nan 8.360 nan 0.000 0.468 46 L N 0.744 121.939 121.223 -0.047 0.000 2.017 46 L HA -0.067 4.276 4.340 0.006 0.000 0.208 46 L C 2.081 179.010 176.870 0.098 0.000 1.073 46 L CA 2.118 56.985 54.840 0.046 0.000 0.745 46 L CB -0.933 41.173 42.059 0.079 0.000 0.894 46 L HN 0.103 nan 8.230 nan 0.000 0.432 47 A N -0.737 122.109 122.820 0.044 0.000 1.883 47 A HA -0.259 4.064 4.320 0.006 0.000 0.217 47 A C 2.172 179.793 177.584 0.062 0.000 1.186 47 A CA 1.955 54.021 52.037 0.048 0.000 0.624 47 A CB -0.743 18.269 19.000 0.020 0.000 0.822 47 A HN 0.625 nan 8.150 nan 0.000 0.444 48 E N -0.297 119.936 120.200 0.054 0.000 2.038 48 E HA -0.149 4.204 4.350 0.006 0.000 0.195 48 E C 2.326 178.950 176.600 0.040 0.000 1.000 48 E CA 1.593 58.014 56.400 0.036 0.000 0.803 48 E CB -0.177 29.526 29.700 0.006 0.000 0.750 48 E HN 0.586 nan 8.360 nan 0.000 0.448 49 S N 0.638 116.357 115.700 0.032 0.000 2.406 49 S HA -0.030 4.443 4.470 0.006 0.000 0.228 49 S C 1.944 176.714 174.600 0.284 0.000 1.020 49 S CA 0.436 58.672 58.200 0.060 0.000 0.965 49 S CB -0.034 63.039 63.200 -0.212 0.000 0.798 49 S HN 0.184 nan 8.310 nan 0.000 0.488 50 L N 0.768 122.174 121.223 0.305 0.000 2.141 50 L HA -0.063 4.280 4.340 0.006 0.000 0.209 50 L C 2.251 179.181 176.870 0.100 0.000 1.094 50 L CA 0.639 55.602 54.840 0.205 0.000 0.763 50 L CB -0.302 41.835 42.059 0.130 0.000 0.908 50 L HN 0.306 nan 8.230 nan 0.000 0.437 51 L N 0.004 121.275 121.223 0.081 0.000 2.093 51 L HA -0.202 4.141 4.340 0.006 0.000 0.208 51 L C 2.425 179.328 176.870 0.056 0.000 1.085 51 L CA 1.787 56.658 54.840 0.053 0.000 0.755 51 L CB -0.496 41.587 42.059 0.040 0.000 0.904 51 L HN 0.111 nan 8.230 nan 0.000 0.435 52 K N -0.629 119.813 120.400 0.070 0.000 2.097 52 K HA -0.044 4.280 4.320 0.006 0.000 0.205 52 K C 2.045 178.684 176.600 0.065 0.000 1.050 52 K CA 1.174 57.497 56.287 0.061 0.000 0.938 52 K CB -0.332 32.205 32.500 0.060 0.000 0.718 52 K HN 0.432 nan 8.250 nan 0.000 0.442 53 A N 2.472 125.345 122.820 0.089 0.000 1.898 53 A HA -0.210 4.113 4.320 0.006 0.000 0.216 53 A C 2.118 179.701 177.584 -0.002 0.000 1.181 53 A CA 1.840 53.899 52.037 0.037 0.000 0.620 53 A CB -0.356 18.634 19.000 -0.016 0.000 0.819 53 A HN 0.330 nan 8.150 nan 0.000 0.442 54 K N 0.134 120.537 120.400 0.005 0.000 2.155 54 K HA -0.085 4.239 4.320 0.006 0.000 0.203 54 K C 1.566 178.173 176.600 0.012 0.000 1.052 54 K CA 1.647 57.934 56.287 -0.001 0.000 0.948 54 K CB -0.235 32.274 32.500 0.016 0.000 0.728 54 K HN 0.511 nan 8.250 nan 0.000 0.448 55 E N 0.613 120.827 120.200 0.024 0.000 2.204 55 E HA -0.070 4.283 4.350 0.006 0.000 0.195 55 E C 0.216 176.827 176.600 0.018 0.000 0.990 55 E CA 0.544 56.959 56.400 0.025 0.000 0.821 55 E CB -0.044 29.674 29.700 0.030 0.000 0.750 55 E HN 0.329 nan 8.360 nan 0.000 0.477 56 L N 1.063 122.297 121.223 0.019 0.000 2.544 56 L HA 0.052 4.396 4.340 0.006 0.000 0.240 56 L C 1.010 177.896 176.870 0.026 0.000 1.421 56 L CA -0.462 54.391 54.840 0.022 0.000 1.206 56 L CB -0.036 42.038 42.059 0.026 0.000 1.463 56 L HN 0.110 nan 8.230 nan 0.000 0.437 57 A N 0.245 123.069 122.820 0.008 0.000 2.308 57 A HA 0.281 4.605 4.320 0.006 0.000 0.217 57 A C 2.241 179.811 177.584 -0.023 0.000 1.216 57 A CA 0.793 52.822 52.037 -0.014 0.000 0.864 57 A CB 0.118 19.107 19.000 -0.019 0.000 0.902 57 A HN 0.567 nan 8.150 nan 0.000 0.499 58 A N -0.267 122.550 122.820 -0.005 0.000 1.930 58 A HA 0.096 4.420 4.320 0.006 0.000 0.217 58 A C 1.675 179.252 177.584 -0.012 0.000 1.175 58 A CA 1.690 53.722 52.037 -0.009 0.000 0.627 58 A CB -0.728 18.274 19.000 0.003 0.000 0.815 58 A HN 0.368 nan 8.150 nan 0.000 0.443 59 T N 0.088 114.653 114.554 0.018 0.000 2.715 59 T HA 0.198 4.552 4.350 0.006 0.000 0.320 59 T C 0.243 174.907 174.700 -0.059 0.000 1.046 59 T CA 0.015 62.143 62.100 0.046 0.000 0.983 59 T CB 0.083 69.041 68.868 0.149 0.000 1.183 59 T HN 0.243 nan 8.240 nan 0.000 0.522 60 Q N 1.228 120.924 119.800 -0.174 0.000 3.107 60 Q HA 0.357 4.701 4.340 0.006 0.000 0.268 60 Q C 0.865 176.279 176.000 -0.977 0.000 1.382 60 Q CA 0.224 55.711 55.803 -0.527 0.000 0.927 60 Q CB -0.925 27.569 28.738 -0.407 0.000 1.755 60 Q HN 0.894 nan 8.270 nan 0.000 0.545 61 G N 1.566 110.070 108.800 -0.493 0.000 2.195 61 G HA2 -0.285 3.679 3.960 0.006 0.000 0.256 61 G HA3 -0.285 3.679 3.960 0.006 0.000 0.256 61 G C -0.879 173.745 174.900 -0.460 0.000 0.817 61 G CA 0.033 44.925 45.100 -0.346 0.000 1.235 61 G HN 0.373 nan 8.290 nan 0.000 0.358 62 Y N -0.240 119.963 120.300 -0.161 0.000 2.468 62 Y HA 0.687 5.239 4.550 0.004 0.000 0.342 62 Y C 0.937 176.598 175.900 -0.398 0.000 1.021 62 Y CA -0.270 57.671 58.100 -0.265 0.000 1.079 62 Y CB 2.173 40.520 38.460 -0.189 0.000 1.226 62 Y HN 0.512 nan 8.280 nan 0.000 0.460 63 G N 1.709 110.135 108.800 -0.623 0.000 2.511 63 G HA2 0.690 4.653 3.960 0.006 0.000 0.318 63 G HA3 0.690 4.653 3.960 0.006 0.000 0.318 63 G C -1.581 172.999 174.900 -0.534 0.000 1.210 63 G CA -0.989 43.609 45.100 -0.836 0.000 0.969 63 G HN 0.527 nan 8.290 nan 0.000 0.484 64 L N 0.492 121.625 121.223 -0.150 0.000 2.309 64 L HA 0.516 4.860 4.340 0.006 0.000 0.282 64 L C -0.694 176.244 176.870 0.112 0.000 1.036 64 L CA -0.923 53.892 54.840 -0.041 0.000 0.806 64 L CB 1.742 43.768 42.059 -0.055 0.000 1.220 64 L HN 0.323 nan 8.230 nan 0.000 0.429 65 L N 4.852 126.060 121.223 -0.026 0.000 2.319 65 L HA 0.524 4.867 4.340 0.006 0.000 0.281 65 L C -0.854 175.750 176.870 -0.443 0.000 1.005 65 L CA -0.080 54.658 54.840 -0.169 0.000 0.828 65 L CB 1.181 43.085 42.059 -0.257 0.000 1.227 65 L HN 0.403 nan 8.230 nan 0.000 0.415 66 L N 4.949 126.033 121.223 -0.231 0.000 2.307 66 L HA 0.330 4.673 4.340 0.006 0.000 0.282 66 L C 0.072 176.835 176.870 -0.179 0.000 1.051 66 L CA -0.518 54.211 54.840 -0.185 0.000 0.804 66 L CB 1.399 43.465 42.059 0.013 0.000 1.197 66 L HN 0.739 nan 8.230 nan 0.000 0.431 67 W N 0.360 121.544 121.300 -0.193 0.000 2.866 67 W HA 0.215 4.878 4.660 0.005 0.000 0.258 67 W C 0.075 176.357 176.519 -0.394 0.000 1.183 67 W CA 0.128 57.191 57.345 -0.471 0.000 1.451 67 W CB 0.482 29.211 29.460 -1.217 0.000 0.959 67 W HN 0.508 nan 8.180 nan 0.000 0.622 68 D N -2.103 118.329 120.400 0.053 0.000 2.787 68 D HA 0.412 5.056 4.640 0.006 0.000 0.215 68 D C 0.130 176.621 176.300 0.319 0.000 1.246 68 D CA 0.117 54.190 54.000 0.122 0.000 0.798 68 D CB 1.081 41.885 40.800 0.006 0.000 1.649 68 D HN -0.024 nan 8.370 nan 0.000 0.507 69 G N 0.899 109.917 108.800 0.365 0.000 3.267 69 G HA2 0.218 4.182 3.960 0.006 0.000 0.200 69 G HA3 0.218 4.182 3.960 0.006 0.000 0.200 69 G C -0.722 174.518 174.900 0.567 0.000 1.603 69 G CA -0.388 44.977 45.100 0.441 0.000 0.753 69 G HN 0.439 nan 8.290 nan 0.000 0.755 70 Y N 2.170 122.683 120.300 0.355 0.000 2.717 70 Y HA 0.392 4.945 4.550 0.006 0.000 0.330 70 Y C 0.595 176.609 175.900 0.189 0.000 1.217 70 Y CA -0.054 58.218 58.100 0.287 0.000 1.506 70 Y CB 0.355 38.932 38.460 0.195 0.000 1.268 70 Y HN 0.349 nan 8.280 nan 0.000 0.561 71 R N 8.464 128.591 120.500 -0.623 0.000 2.451 71 R HA 0.464 4.808 4.340 0.006 0.000 0.307 71 R C -3.029 172.752 176.300 -0.866 0.000 0.965 71 R CA -2.262 53.516 56.100 -0.536 0.000 0.865 71 R CB 1.373 31.730 30.300 0.095 0.000 1.174 71 R HN 0.437 nan 8.270 nan 0.000 0.455 72 P HA 0.011 nan 4.420 nan 0.000 0.267 72 P C -0.229 176.935 177.300 -0.226 0.000 1.200 72 P CA -0.017 62.746 63.100 -0.562 0.000 0.772 72 P CB 0.726 32.140 31.700 -0.475 0.000 0.855 73 K N 2.115 122.474 120.400 -0.069 0.000 2.103 73 K HA -0.218 4.106 4.320 0.006 0.000 0.207 73 K C 2.022 178.583 176.600 -0.065 0.000 1.048 73 K CA 1.596 57.878 56.287 -0.009 0.000 0.930 73 K CB -0.140 32.380 32.500 0.034 0.000 0.716 73 K HN 0.485 nan 8.250 nan 0.000 0.444 74 R N 0.183 120.620 120.500 -0.105 0.000 2.148 74 R HA 0.002 4.345 4.340 0.006 0.000 0.227 74 R C 2.103 178.282 176.300 -0.201 0.000 1.103 74 R CA 1.221 57.246 56.100 -0.125 0.000 0.983 74 R CB -0.339 29.892 30.300 -0.115 0.000 0.874 74 R HN 0.052 nan 8.270 nan 0.000 0.451 75 A N 1.520 124.188 122.820 -0.254 0.000 1.898 75 A HA -0.023 4.301 4.320 0.006 0.000 0.216 75 A C 2.369 179.605 177.584 -0.579 0.000 1.181 75 A CA 1.356 53.142 52.037 -0.419 0.000 0.620 75 A CB -0.420 18.448 19.000 -0.219 0.000 0.819 75 A HN 0.162 nan 8.150 nan 0.000 0.442 76 V N 1.162 120.963 119.914 -0.189 0.000 2.407 76 V HA -0.248 3.876 4.120 0.006 0.000 0.248 76 V C 2.186 178.283 176.094 0.004 0.000 1.055 76 V CA 2.071 64.399 62.300 0.047 0.000 1.049 76 V CB -1.017 30.873 31.823 0.112 0.000 0.662 76 V HN 0.543 nan 8.190 nan 0.000 0.455 77 N N -0.481 118.180 118.700 -0.065 0.000 2.188 77 N HA -0.160 4.584 4.740 0.006 0.000 0.184 77 N C 1.863 177.338 175.510 -0.059 0.000 1.018 77 N CA 1.631 54.657 53.050 -0.041 0.000 0.858 77 N CB -0.941 37.515 38.487 -0.052 0.000 0.989 77 N HN 0.557 nan 8.380 nan 0.000 0.426 78 C N 0.339 119.528 119.300 -0.184 0.000 2.429 78 C HA -0.033 4.430 4.460 0.006 0.000 0.277 78 C C 2.514 177.430 174.990 -0.124 0.000 1.262 78 C CA 0.399 59.283 59.018 -0.224 0.000 1.733 78 C CB -1.537 25.953 27.740 -0.416 0.000 2.010 78 C HN 0.384 nan 8.230 nan 0.000 0.483 79 F N 0.168 120.092 119.950 -0.045 0.000 2.134 79 F HA -0.160 4.371 4.527 0.007 0.000 0.299 79 F C 2.614 178.541 175.800 0.213 0.000 1.097 79 F CA 1.213 59.251 58.000 0.063 0.000 1.264 79 F CB -0.486 38.541 39.000 0.045 0.000 1.001 79 F HN 0.141 nan 8.300 nan 0.000 0.479 80 M N -0.178 119.599 119.600 0.296 0.000 2.117 80 M HA -0.192 4.292 4.480 0.006 0.000 0.262 80 M C 2.226 178.611 176.300 0.142 0.000 1.065 80 M CA 1.510 56.923 55.300 0.188 0.000 1.114 80 M CB -1.154 31.508 32.600 0.103 0.000 1.361 80 M HN 0.184 nan 8.290 nan 0.000 0.408 81 Q N -1.398 118.471 119.800 0.115 0.000 2.084 81 Q HA -0.220 4.124 4.340 0.006 0.000 0.202 81 Q C 1.964 178.029 176.000 0.110 0.000 0.978 81 Q CA 1.703 57.551 55.803 0.076 0.000 0.844 81 Q CB -0.669 28.096 28.738 0.045 0.000 0.898 81 Q HN 0.740 nan 8.270 nan 0.000 0.426 82 W N 1.304 122.617 121.300 0.021 0.000 2.358 82 W HA -0.142 4.521 4.660 0.006 0.000 0.303 82 W C 2.195 178.738 176.519 0.041 0.000 1.208 82 W CA 2.132 59.500 57.345 0.039 0.000 1.274 82 W CB -0.284 29.221 29.460 0.075 0.000 1.138 82 W HN 0.113 nan 8.180 nan 0.000 0.515 83 A N 0.567 123.453 122.820 0.110 0.000 2.019 83 A HA 0.006 4.329 4.320 0.006 0.000 0.219 83 A C 1.999 179.434 177.584 -0.248 0.000 1.164 83 A CA 1.925 53.855 52.037 -0.179 0.000 0.644 83 A CB -1.318 17.740 19.000 0.097 0.000 0.805 83 A HN 0.440 nan 8.150 nan 0.000 0.449 84 A N -1.301 121.437 122.820 -0.137 0.000 2.208 84 A HA 0.177 4.501 4.320 0.006 0.000 0.209 84 A C 1.019 178.510 177.584 -0.155 0.000 1.161 84 A CA 0.097 52.064 52.037 -0.118 0.000 0.782 84 A CB -0.079 18.888 19.000 -0.054 0.000 0.816 84 A HN 0.475 nan 8.150 nan 0.000 0.477 85 Q N 0.688 120.344 119.800 -0.240 0.000 2.317 85 Q HA 0.318 4.662 4.340 0.006 0.000 0.229 85 Q C -2.431 173.437 176.000 -0.220 0.000 0.984 85 Q CA -2.237 53.442 55.803 -0.207 0.000 0.911 85 Q CB -0.042 28.562 28.738 -0.223 0.000 1.217 85 Q HN 0.228 nan 8.270 nan 0.000 0.501 86 P HA -0.001 nan 4.420 nan 0.000 0.269 86 P C -0.361 176.876 177.300 -0.105 0.000 1.209 86 P CA -0.101 62.938 63.100 -0.102 0.000 0.776 86 P CB 0.525 32.191 31.700 -0.057 0.000 0.876 87 E N 1.996 122.154 120.200 -0.071 0.000 2.159 87 E HA -0.008 4.346 4.350 0.006 0.000 0.272 87 E C 1.007 177.615 176.600 0.013 0.000 1.138 87 E CA 0.091 56.478 56.400 -0.023 0.000 0.915 87 E CB -0.604 29.101 29.700 0.010 0.000 1.028 87 E HN 0.343 nan 8.360 nan 0.000 0.423 88 N N 3.914 122.640 118.700 0.043 0.000 2.336 88 N HA -0.047 4.697 4.740 0.006 0.000 0.189 88 N C -0.226 175.329 175.510 0.074 0.000 1.113 88 N CA -0.186 52.900 53.050 0.060 0.000 0.858 88 N CB 0.042 38.576 38.487 0.078 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 2.732 89 N HA -0.189 4.555 4.740 0.006 0.000 0.250 89 N C 0.710 176.267 175.510 0.078 0.000 1.097 89 N CA 0.418 53.503 53.050 0.058 0.000 0.812 89 N CB -1.008 37.494 38.487 0.025 0.000 1.148 89 N HN 0.318 nan 8.380 nan 0.000 0.572 90 L N 1.020 122.326 121.223 0.137 0.000 2.017 90 L HA -0.097 4.247 4.340 0.006 0.000 0.208 90 L C 2.420 179.400 176.870 0.182 0.000 1.073 90 L CA 2.540 57.472 54.840 0.154 0.000 0.745 90 L CB -0.308 41.864 42.059 0.189 0.000 0.894 90 L HN 0.492 nan 8.230 nan 0.000 0.432 91 T N -5.564 109.146 114.554 0.259 0.000 3.084 91 T HA 0.084 4.437 4.350 0.006 0.000 0.270 91 T C 1.593 176.398 174.700 0.174 0.000 1.008 91 T CA -0.160 62.142 62.100 0.337 0.000 0.900 91 T CB 0.085 69.205 68.868 0.421 0.000 1.084 91 T HN 0.102 nan 8.240 nan 0.000 0.538 92 K N 1.470 121.769 120.400 -0.169 0.000 2.009 92 K HA -0.141 4.183 4.320 0.006 0.000 0.210 92 K C 2.155 178.486 176.600 -0.448 0.000 1.049 92 K CA 1.562 57.358 56.287 -0.818 0.000 0.929 92 K CB -0.044 32.142 32.500 -0.524 0.000 0.714 92 K HN 0.144 nan 8.250 nan 0.000 0.440 93 E N 0.314 120.412 120.200 -0.171 0.000 2.130 93 E HA -0.166 4.187 4.350 0.006 0.000 0.196 93 E C 2.102 178.695 176.600 -0.011 0.000 0.998 93 E CA 1.321 57.676 56.400 -0.074 0.000 0.806 93 E CB -0.140 29.538 29.700 -0.036 0.000 0.738 93 E HN 0.239 nan 8.360 nan 0.000 0.459 94 S N -0.841 114.846 115.700 -0.021 0.000 2.421 94 S HA 0.001 4.475 4.470 0.006 0.000 0.224 94 S C 1.527 176.062 174.600 -0.109 0.000 1.035 94 S CA 0.444 58.566 58.200 -0.129 0.000 0.953 94 S CB 0.006 63.028 63.200 -0.296 0.000 0.810 94 S HN 0.297 nan 8.310 nan 0.000 0.497 95 Y N -0.290 120.092 120.300 0.135 0.000 2.498 95 Y HA 0.236 4.790 4.550 0.006 0.000 0.259 95 Y C 0.203 176.132 175.900 0.048 0.000 1.086 95 Y CA -0.395 57.807 58.100 0.170 0.000 1.287 95 Y CB 0.493 39.085 38.460 0.221 0.000 1.146 95 Y HN 0.382 nan 8.280 nan 0.000 0.523 96 Y N -2.180 118.095 120.300 -0.041 0.000 2.803 96 Y HA 0.472 5.025 4.550 0.006 0.000 0.265 96 Y C -3.425 172.398 175.900 -0.129 0.000 0.992 96 Y CA -2.814 55.141 58.100 -0.242 0.000 1.174 96 Y CB -0.718 37.612 38.460 -0.217 0.000 1.154 96 Y HN -0.224 nan 8.280 nan 0.000 0.582 97 P HA 0.119 nan 4.420 nan 0.000 0.273 97 P C -0.043 177.202 177.300 -0.092 0.000 1.250 97 P CA 0.346 63.378 63.100 -0.112 0.000 0.793 97 P CB 0.912 32.599 31.700 -0.022 0.000 1.011 98 N N -2.782 115.893 118.700 -0.041 0.000 2.946 98 N HA -0.209 4.535 4.740 0.006 0.000 0.228 98 N C -0.007 175.501 175.510 -0.003 0.000 0.873 98 N CA 1.346 54.382 53.050 -0.024 0.000 1.029 98 N CB -1.823 36.641 38.487 -0.039 0.000 1.047 98 N HN 0.398 nan 8.380 nan 0.000 0.612 99 I N 0.299 120.878 120.570 0.016 0.000 2.892 99 I HA 0.341 4.515 4.170 0.006 0.000 0.306 99 I C -0.316 175.884 176.117 0.139 0.000 1.078 99 I CA -0.612 60.730 61.300 0.070 0.000 1.032 99 I CB 2.275 40.299 38.000 0.041 0.000 1.229 99 I HN -0.061 nan 8.210 nan 0.000 0.435 100 D N 2.679 123.146 120.400 0.113 0.000 2.269 100 D HA 0.307 4.951 4.640 0.006 0.000 0.244 100 D C 0.481 176.810 176.300 0.048 0.000 0.992 100 D CA -0.490 53.574 54.000 0.106 0.000 0.894 100 D CB 2.031 42.862 40.800 0.050 0.000 1.248 100 D HN 0.413 nan 8.370 nan 0.000 0.468 101 R N 0.983 121.488 120.500 0.008 0.000 2.237 101 R HA -0.062 4.282 4.340 0.006 0.000 0.219 101 R C 1.514 177.730 176.300 -0.140 0.000 1.080 101 R CA 0.894 56.886 56.100 -0.181 0.000 0.995 101 R CB 0.184 30.309 30.300 -0.291 0.000 0.875 101 R HN 0.443 nan 8.270 nan 0.000 0.462 102 T N 0.994 115.506 114.554 -0.069 0.000 2.737 102 T HA -0.148 4.205 4.350 0.006 0.000 0.265 102 T C 1.165 175.844 174.700 -0.035 0.000 1.038 102 T CA 1.650 63.718 62.100 -0.052 0.000 1.144 102 T CB -0.020 68.831 68.868 -0.030 0.000 0.866 102 T HN 0.550 nan 8.240 nan 0.000 0.434 103 E N 0.488 120.681 120.200 -0.012 0.000 2.419 103 E HA 0.131 4.485 4.350 0.006 0.000 0.190 103 E C 1.586 178.202 176.600 0.026 0.000 1.040 103 E CA -0.164 56.239 56.400 0.005 0.000 0.900 103 E CB -0.087 29.626 29.700 0.022 0.000 1.054 103 E HN 0.299 nan 8.360 nan 0.000 0.462 104 M N 1.557 121.167 119.600 0.015 0.000 2.108 104 M HA -0.076 4.407 4.480 0.006 0.000 0.261 104 M C 1.958 178.281 176.300 0.038 0.000 1.066 104 M CA 1.336 56.670 55.300 0.057 0.000 1.107 104 M CB -0.572 32.017 32.600 -0.018 0.000 1.356 104 M HN 0.344 nan 8.290 nan 0.000 0.406 105 I N -3.210 117.361 120.570 0.001 0.000 3.595 105 I HA 0.225 4.399 4.170 0.006 0.000 0.336 105 I C 0.759 176.853 176.117 -0.038 0.000 1.402 105 I CA -0.130 61.163 61.300 -0.013 0.000 1.223 105 I CB 0.078 38.078 38.000 -0.001 0.000 1.455 105 I HN -0.046 nan 8.210 nan 0.000 0.456 106 S N 0.657 116.317 115.700 -0.067 0.000 2.707 106 S HA 0.094 4.568 4.470 0.006 0.000 0.224 106 S C 1.361 175.894 174.600 -0.112 0.000 0.931 106 S CA -0.239 57.919 58.200 -0.071 0.000 1.243 106 S CB 0.089 63.262 63.200 -0.045 0.000 0.949 106 S HN 0.485 nan 8.310 nan 0.000 0.384 107 K N 1.289 121.597 120.400 -0.153 0.000 2.365 107 K HA 0.200 4.524 4.320 0.006 0.000 0.199 107 K C 0.964 177.261 176.600 -0.505 0.000 1.045 107 K CA 0.747 56.861 56.287 -0.288 0.000 0.962 107 K CB -0.003 32.364 32.500 -0.221 0.000 0.759 107 K HN 0.491 nan 8.250 nan 0.000 0.469 108 G N 0.794 109.374 108.800 -0.367 0.000 2.204 108 G HA2 -0.267 3.697 3.960 0.006 0.000 0.244 108 G HA3 -0.267 3.697 3.960 0.006 0.000 0.244 108 G C 0.212 174.939 174.900 -0.289 0.000 1.062 108 G CA -0.048 44.891 45.100 -0.270 0.000 0.798 108 G HN 0.369 nan 8.290 nan 0.000 0.496 109 Y N -1.094 119.173 120.300 -0.054 0.000 2.314 109 Y HA 0.282 4.835 4.550 0.005 0.000 0.294 109 Y C 1.694 177.518 175.900 -0.128 0.000 1.119 109 Y CA 0.896 58.937 58.100 -0.098 0.000 1.179 109 Y CB 0.744 39.102 38.460 -0.170 0.000 1.025 109 Y HN 0.233 nan 8.280 nan 0.000 0.541 110 V N 1.152 121.095 119.914 0.048 0.000 2.235 110 V HA 0.514 4.638 4.120 0.006 0.000 0.266 110 V C 0.187 176.309 176.094 0.047 0.000 1.055 110 V CA -1.018 61.304 62.300 0.036 0.000 0.844 110 V CB -0.108 31.767 31.823 0.086 0.000 1.097 110 V HN 0.224 nan 8.190 nan 0.000 0.453 111 A N 2.912 125.753 122.820 0.035 0.000 2.267 111 A HA 0.526 4.849 4.320 0.006 0.000 0.271 111 A C 1.452 179.060 177.584 0.040 0.000 1.131 111 A CA 0.148 52.198 52.037 0.021 0.000 0.818 111 A CB 0.362 19.363 19.000 0.000 0.000 1.118 111 A HN 0.631 nan 8.150 nan 0.000 0.501 112 S N -0.815 114.890 115.700 0.009 0.000 2.489 112 S HA 0.068 4.541 4.470 0.006 0.000 0.228 112 S C 0.658 175.249 174.600 -0.015 0.000 0.995 112 S CA 1.028 59.228 58.200 -0.000 0.000 0.934 112 S CB -0.136 63.046 63.200 -0.030 0.000 0.771 112 S HN 0.564 nan 8.310 nan 0.000 0.522 113 K N 1.079 121.470 120.400 -0.016 0.000 2.535 113 K HA 0.411 4.735 4.320 0.006 0.000 0.250 113 K C -1.504 175.148 176.600 0.087 0.000 0.948 113 K CA -0.164 56.092 56.287 -0.052 0.000 0.796 113 K CB 1.893 34.265 32.500 -0.215 0.000 1.216 113 K HN 0.012 nan 8.250 nan 0.000 0.432 114 S N 1.218 117.059 115.700 0.235 0.000 2.482 114 S HA 0.174 4.648 4.470 0.006 0.000 0.303 114 S C 0.970 175.828 174.600 0.430 0.000 1.091 114 S CA -0.493 57.894 58.200 0.313 0.000 1.057 114 S CB 1.363 64.767 63.200 0.341 0.000 1.031 114 S HN 0.684 nan 8.310 nan 0.000 0.485 115 S N 3.347 119.228 115.700 0.301 0.000 2.440 115 S HA -0.160 4.313 4.470 0.006 0.000 0.238 115 S C 1.445 176.153 174.600 0.179 0.000 1.010 115 S CA 0.983 59.307 58.200 0.206 0.000 0.972 115 S CB -0.692 62.590 63.200 0.137 0.000 0.774 115 S HN 0.861 nan 8.310 nan 0.000 0.501 116 H N 1.732 120.984 119.070 0.302 0.000 2.387 116 H HA 0.068 4.627 4.556 0.006 0.000 0.299 116 H C 2.163 177.669 175.328 0.298 0.000 1.090 116 H CA 1.537 57.770 56.048 0.308 0.000 1.332 116 H CB -0.299 29.651 29.762 0.312 0.000 1.386 116 H HN 0.484 nan 8.280 nan 0.000 0.516 117 S N 0.475 116.416 115.700 0.403 0.000 2.507 117 S HA -0.054 4.420 4.470 0.006 0.000 0.235 117 S C 1.904 176.818 174.600 0.523 0.000 0.988 117 S CA 0.546 58.989 58.200 0.405 0.000 0.944 117 S CB 0.005 63.453 63.200 0.412 0.000 0.762 117 S HN 0.440 nan 8.310 nan 0.000 0.526 118 R N 0.372 121.058 120.500 0.309 0.000 2.297 118 R HA 0.175 4.518 4.340 0.006 0.000 0.197 118 R C 1.674 178.333 176.300 0.597 0.000 0.943 118 R CA 0.554 56.859 56.100 0.342 0.000 1.038 118 R CB -0.090 30.212 30.300 0.002 0.000 0.957 118 R HN 0.444 nan 8.270 nan 0.000 0.484 119 G N 0.193 109.361 108.800 0.612 0.000 2.176 119 G HA2 -0.261 3.702 3.960 0.006 0.000 0.253 119 G HA3 -0.261 3.702 3.960 0.006 0.000 0.253 119 G C 0.673 175.728 174.900 0.258 0.000 0.979 119 G CA 0.482 45.935 45.100 0.589 0.000 0.641 119 G HN 0.352 nan 8.290 nan 0.000 0.530 120 S N -0.169 115.643 115.700 0.187 0.000 2.663 120 S HA 0.686 5.160 4.470 0.006 0.000 0.243 120 S C 0.708 175.374 174.600 0.110 0.000 1.009 120 S CA 0.662 58.922 58.200 0.100 0.000 0.988 120 S CB 0.800 64.014 63.200 0.023 0.000 0.896 120 S HN 1.458 nan 8.310 nan 0.000 0.502 121 A N 1.459 124.315 122.820 0.060 0.000 2.325 121 A HA 0.875 5.199 4.320 0.006 0.000 0.333 121 A C -0.786 176.814 177.584 0.026 0.000 1.155 121 A CA -0.492 51.474 52.037 -0.118 0.000 0.814 121 A CB 0.761 19.448 19.000 -0.521 0.000 1.206 121 A HN 0.323 nan 8.150 nan 0.000 0.482 122 I N 0.649 121.281 120.570 0.103 0.000 2.722 122 I HA 0.462 4.636 4.170 0.006 0.000 0.295 122 I C -1.859 174.487 176.117 0.382 0.000 1.161 122 I CA -0.405 61.068 61.300 0.288 0.000 1.032 122 I CB 2.343 40.436 38.000 0.155 0.000 1.244 122 I HN 0.546 nan 8.210 nan 0.000 0.421 123 D N 8.205 128.889 120.400 0.474 0.000 2.256 123 D HA 0.684 5.327 4.640 0.006 0.000 0.240 123 D C -0.810 175.655 176.300 0.275 0.000 1.062 123 D CA 0.099 54.414 54.000 0.525 0.000 0.832 123 D CB 1.567 42.701 40.800 0.557 0.000 1.135 123 D HN 0.644 nan 8.370 nan 0.000 0.484 124 L N -1.038 120.342 121.223 0.262 0.000 2.671 124 L HA 0.772 5.116 4.340 0.006 0.000 0.259 124 L C -0.896 175.927 176.870 -0.078 0.000 1.021 124 L CA -0.789 53.962 54.840 -0.148 0.000 0.871 124 L CB 2.129 44.119 42.059 -0.116 0.000 1.472 124 L HN 0.239 nan 8.230 nan 0.000 0.410 125 T N -0.425 113.915 114.554 -0.357 0.000 2.724 125 T HA 0.711 5.065 4.350 0.006 0.000 0.274 125 T C -0.485 174.169 174.700 -0.077 0.000 0.984 125 T CA -0.895 61.211 62.100 0.010 0.000 1.024 125 T CB 1.702 70.599 68.868 0.049 0.000 1.320 125 T HN 0.572 nan 8.240 nan 0.000 0.555 126 L N 1.078 122.280 121.223 -0.035 0.000 2.334 126 L HA 0.703 5.047 4.340 0.006 0.000 0.273 126 L C -1.080 175.832 176.870 0.071 0.000 1.013 126 L CA -1.286 53.499 54.840 -0.092 0.000 0.816 126 L CB 1.293 43.163 42.059 -0.315 0.000 1.278 126 L HN 0.808 nan 8.230 nan 0.000 0.431 127 Y N -0.719 119.623 120.300 0.069 0.000 2.570 127 Y HA 0.678 5.232 4.550 0.007 0.000 0.345 127 Y C -0.518 175.493 175.900 0.184 0.000 1.014 127 Y CA -1.571 56.589 58.100 0.099 0.000 1.063 127 Y CB 0.896 39.380 38.460 0.040 0.000 1.272 127 Y HN 0.314 nan 8.280 nan 0.000 0.477 128 R N 2.264 122.926 120.500 0.270 0.000 2.401 128 R HA 0.108 4.452 4.340 0.006 0.000 0.299 128 R C 0.340 176.700 176.300 0.100 0.000 1.064 128 R CA -0.354 55.812 56.100 0.110 0.000 1.000 128 R CB 1.049 31.405 30.300 0.092 0.000 0.973 128 R HN 0.865 nan 8.270 nan 0.000 0.438 129 L N 3.043 124.229 121.223 -0.062 0.000 2.109 129 L HA -0.172 4.171 4.340 0.006 0.000 0.207 129 L C 1.893 178.789 176.870 0.044 0.000 1.086 129 L CA 1.882 56.723 54.840 0.001 0.000 0.760 129 L CB -0.531 41.477 42.059 -0.085 0.000 0.910 129 L HN 0.670 nan 8.230 nan 0.000 0.437 130 D N -2.954 117.441 120.400 -0.008 0.000 2.097 130 D HA -0.173 4.470 4.640 0.006 0.000 0.197 130 D C 1.888 178.202 176.300 0.023 0.000 0.984 130 D CA 1.777 55.776 54.000 -0.002 0.000 0.826 130 D CB -0.716 40.064 40.800 -0.033 0.000 0.973 130 D HN 0.156 nan 8.370 nan 0.000 0.460 131 T N -1.599 112.976 114.554 0.034 0.000 3.035 131 T HA 0.284 4.637 4.350 0.006 0.000 0.259 131 T C 1.470 176.209 174.700 0.064 0.000 1.078 131 T CA 1.350 63.474 62.100 0.040 0.000 1.132 131 T CB -0.302 68.588 68.868 0.037 0.000 0.900 131 T HN 0.539 nan 8.240 nan 0.000 0.480 132 G N 1.545 110.418 108.800 0.121 0.000 2.184 132 G HA2 -0.238 3.726 3.960 0.006 0.000 0.264 132 G HA3 -0.238 3.726 3.960 0.006 0.000 0.264 132 G C -0.016 174.945 174.900 0.101 0.000 0.975 132 G CA 0.440 45.621 45.100 0.135 0.000 0.642 132 G HN 0.543 nan 8.290 nan 0.000 0.536 133 E N -0.437 119.833 120.200 0.117 0.000 2.318 133 E HA 0.594 4.948 4.350 0.006 0.000 0.265 133 E C 0.805 177.502 176.600 0.161 0.000 1.069 133 E CA -0.791 55.666 56.400 0.095 0.000 0.893 133 E CB 0.849 30.590 29.700 0.068 0.000 1.076 133 E HN 0.282 nan 8.360 nan 0.000 0.414 134 L N 1.795 123.093 121.223 0.125 0.000 2.416 134 L HA 0.077 4.421 4.340 0.006 0.000 0.272 134 L C -0.325 176.624 176.870 0.133 0.000 1.161 134 L CA -0.453 54.480 54.840 0.156 0.000 0.845 134 L CB 0.509 42.647 42.059 0.131 0.000 1.119 134 L HN 0.265 nan 8.230 nan 0.000 0.464 135 V N 5.520 125.516 119.914 0.136 0.000 2.470 135 V HA 0.107 4.231 4.120 0.006 0.000 0.276 135 V C -1.663 174.442 176.094 0.020 0.000 1.040 135 V CA -1.267 61.084 62.300 0.085 0.000 1.008 135 V CB 0.688 32.539 31.823 0.047 0.000 0.990 135 V HN 0.636 nan 8.190 nan 0.000 0.477 136 P HA 0.146 nan 4.420 nan 0.000 0.271 136 P C 0.044 177.263 177.300 -0.136 0.000 1.233 136 P CA 0.009 63.082 63.100 -0.044 0.000 0.764 136 P CB 0.832 32.517 31.700 -0.026 0.000 0.825 137 M N 1.503 120.967 119.600 -0.226 0.000 2.313 137 M HA 0.184 4.668 4.480 0.006 0.000 0.273 137 M C 1.443 177.514 176.300 -0.380 0.000 1.049 137 M CA 0.539 55.547 55.300 -0.486 0.000 1.004 137 M CB -0.289 31.626 32.600 -1.142 0.000 1.461 137 M HN 0.673 nan 8.290 nan 0.000 0.514 138 G N 1.384 110.072 108.800 -0.186 0.000 2.268 138 G HA2 -0.239 3.724 3.960 0.006 0.000 0.240 138 G HA3 -0.239 3.724 3.960 0.006 0.000 0.240 138 G C 0.319 175.169 174.900 -0.083 0.000 1.010 138 G CA 0.563 45.595 45.100 -0.114 0.000 0.618 138 G HN 0.657 nan 8.290 nan 0.000 0.516 139 S N -0.302 115.401 115.700 0.005 0.000 2.588 139 S HA 0.738 5.211 4.470 0.006 0.000 0.275 139 S C -0.197 174.575 174.600 0.286 0.000 1.130 139 S CA 0.232 58.466 58.200 0.056 0.000 0.855 139 S CB 2.364 65.779 63.200 0.359 0.000 1.116 139 S HN 1.123 nan 8.310 nan 0.000 0.472 140 R N 0.904 121.436 120.500 0.055 0.000 2.577 140 R HA 0.364 4.708 4.340 0.006 0.000 0.269 140 R C -0.544 175.755 176.300 -0.001 0.000 1.084 140 R CA -0.516 55.623 56.100 0.066 0.000 1.163 140 R CB 0.224 30.411 30.300 -0.187 0.000 1.100 140 R HN 0.689 nan 8.270 nan 0.000 0.547 141 F N 3.316 122.933 119.950 -0.554 0.000 2.623 141 F HA -0.016 4.514 4.527 0.005 0.000 0.383 141 F C -0.004 175.214 175.800 -0.970 0.000 1.077 141 F CA 1.011 58.196 58.000 -1.358 0.000 1.268 141 F CB -0.028 37.764 39.000 -2.012 0.000 1.053 141 F HN 0.875 nan 8.300 nan 0.000 0.571 142 D N 4.453 123.566 120.400 -2.146 0.000 2.870 142 D HA -0.301 4.342 4.640 0.006 0.000 0.228 142 D C 0.764 176.919 176.300 -0.242 0.000 1.147 142 D CA 1.008 54.377 54.000 -1.052 0.000 0.757 142 D CB -1.861 38.420 40.800 -0.865 0.000 1.091 142 D HN 0.573 nan 8.370 nan 0.000 0.429 143 F N 0.294 120.106 119.950 -0.229 0.000 2.293 143 F HA 0.067 4.598 4.527 0.005 0.000 0.300 143 F C 1.574 177.359 175.800 -0.024 0.000 1.086 143 F CA 1.480 59.460 58.000 -0.033 0.000 1.375 143 F CB 0.004 39.055 39.000 0.085 0.000 1.045 143 F HN 0.098 nan 8.300 nan 0.000 0.516 144 M N 1.123 120.607 119.600 -0.195 0.000 2.353 144 M HA -0.267 4.217 4.480 0.006 0.000 0.202 144 M C -1.035 174.725 176.300 -0.900 0.000 0.434 144 M CA 1.052 55.908 55.300 -0.739 0.000 0.477 144 M CB -1.328 30.779 32.600 -0.821 0.000 1.592 144 M HN 0.409 nan 8.290 nan 0.000 0.895 145 D N -2.070 118.014 120.400 -0.527 0.000 2.599 145 D HA 0.358 5.001 4.640 0.006 0.000 0.252 145 D C 0.350 176.510 176.300 -0.233 0.000 1.232 145 D CA -0.508 53.246 54.000 -0.410 0.000 0.819 145 D CB 1.037 41.408 40.800 -0.715 0.000 1.401 145 D HN 0.253 nan 8.370 nan 0.000 0.429 146 E N -0.012 120.007 120.200 -0.303 0.000 2.333 146 E HA -0.143 4.211 4.350 0.006 0.000 0.198 146 E C 1.495 177.833 176.600 -0.438 0.000 1.007 146 E CA 0.434 56.403 56.400 -0.718 0.000 0.845 146 E CB 0.202 29.688 29.700 -0.357 0.000 0.766 146 E HN 0.196 nan 8.360 nan 0.000 0.507 147 R N 0.460 120.919 120.500 -0.069 0.000 2.115 147 R HA -0.041 4.303 4.340 0.006 0.000 0.230 147 R C 1.943 178.388 176.300 0.242 0.000 1.111 147 R CA 1.225 57.408 56.100 0.139 0.000 0.976 147 R CB 0.014 30.521 30.300 0.344 0.000 0.870 147 R HN -0.079 nan 8.270 nan 0.000 0.445 148 S N -0.238 115.636 115.700 0.290 0.000 2.522 148 S HA 0.010 4.483 4.470 0.006 0.000 0.227 148 S C -0.159 174.638 174.600 0.329 0.000 0.986 148 S CA 0.035 58.509 58.200 0.457 0.000 0.929 148 S CB -0.290 63.155 63.200 0.410 0.000 0.769 148 S HN 0.352 nan 8.310 nan 0.000 0.529 149 H N 0.889 120.013 119.070 0.090 0.000 2.871 149 H HA 0.111 4.670 4.556 0.005 0.000 0.355 149 H C 1.231 176.604 175.328 0.075 0.000 1.092 149 H CA 0.233 56.285 56.048 0.005 0.000 1.420 149 H CB 0.132 29.902 29.762 0.013 0.000 1.400 149 H HN 0.277 nan 8.280 nan 0.000 0.604 150 H N 1.875 121.039 119.070 0.157 0.000 2.352 150 H HA -0.079 4.481 4.556 0.006 0.000 0.299 150 H C 1.684 177.084 175.328 0.120 0.000 1.097 150 H CA 1.605 57.743 56.048 0.149 0.000 1.311 150 H CB 0.364 30.177 29.762 0.086 0.000 1.377 150 H HN 0.745 nan 8.280 nan 0.000 0.504 151 A N 0.611 123.576 122.820 0.241 0.000 2.238 151 A HA 0.358 4.682 4.320 0.006 0.000 0.208 151 A C 1.163 178.833 177.584 0.144 0.000 1.177 151 A CA 0.412 52.544 52.037 0.157 0.000 0.804 151 A CB -0.463 18.601 19.000 0.107 0.000 0.823 151 A HN 0.421 nan 8.150 nan 0.000 0.482 152 A N 1.748 124.670 122.820 0.170 0.000 2.531 152 A HA 0.354 4.678 4.320 0.006 0.000 0.236 152 A C 0.474 178.106 177.584 0.080 0.000 1.062 152 A CA 0.064 52.172 52.037 0.119 0.000 0.760 152 A CB -0.078 18.987 19.000 0.108 0.000 0.995 152 A HN 0.734 nan 8.150 nan 0.000 0.501 153 N N 0.734 119.470 118.700 0.059 0.000 2.477 153 N HA 0.544 5.288 4.740 0.006 0.000 0.284 153 N C 0.527 176.059 175.510 0.036 0.000 1.182 153 N CA -0.092 52.984 53.050 0.043 0.000 0.949 153 N CB 1.539 40.049 38.487 0.038 0.000 1.204 153 N HN 1.476 nan 8.380 nan 0.000 0.526 154 G N -0.503 108.313 108.800 0.028 0.000 2.131 154 G HA2 -0.202 3.762 3.960 0.006 0.000 0.223 154 G HA3 -0.202 3.762 3.960 0.006 0.000 0.223 154 G C -0.573 174.338 174.900 0.019 0.000 0.990 154 G CA -0.104 45.010 45.100 0.024 0.000 0.671 154 G HN 0.565 nan 8.290 nan 0.000 0.521 155 I N 1.543 122.123 120.570 0.017 0.000 2.545 155 I HA 0.580 4.754 4.170 0.006 0.000 0.292 155 I C 0.983 177.099 176.117 -0.001 0.000 1.040 155 I CA -0.067 61.235 61.300 0.003 0.000 1.068 155 I CB 1.972 39.977 38.000 0.007 0.000 1.251 155 I HN 0.368 nan 8.210 nan 0.000 0.424 156 S N 3.493 119.186 115.700 -0.011 0.000 2.606 156 S HA 0.020 4.494 4.470 0.006 0.000 0.257 156 S C 1.251 175.850 174.600 -0.002 0.000 1.327 156 S CA -0.443 57.753 58.200 -0.006 0.000 0.984 156 S CB 0.550 63.743 63.200 -0.011 0.000 0.941 156 S HN 0.774 nan 8.310 nan 0.000 0.576 157 C N 1.122 120.424 119.300 0.003 0.000 2.435 157 C HA -0.015 4.449 4.460 0.006 0.000 0.279 157 C C 2.786 177.779 174.990 0.005 0.000 1.321 157 C CA 0.656 59.679 59.018 0.008 0.000 1.752 157 C CB -1.733 26.013 27.740 0.011 0.000 1.959 157 C HN 0.853 nan 8.230 nan 0.000 0.500 158 N N 0.931 119.631 118.700 0.000 0.000 2.109 158 N HA -0.090 4.654 4.740 0.006 0.000 0.188 158 N C 1.681 177.180 175.510 -0.018 0.000 1.034 158 N CA 1.193 54.243 53.050 -0.000 0.000 0.846 158 N CB -0.509 37.979 38.487 0.001 0.000 1.010 158 N HN 0.603 nan 8.380 nan 0.000 0.425 159 E N 0.853 121.031 120.200 -0.036 0.000 2.058 159 E HA -0.148 4.206 4.350 0.006 0.000 0.194 159 E C 1.923 178.479 176.600 -0.075 0.000 0.997 159 E CA 1.324 57.677 56.400 -0.078 0.000 0.801 159 E CB -0.155 29.496 29.700 -0.082 0.000 0.746 159 E HN 0.352 nan 8.360 nan 0.000 0.450 160 A N 1.226 124.030 122.820 -0.028 0.000 1.933 160 A HA -0.284 4.040 4.320 0.006 0.000 0.218 160 A C 2.128 179.728 177.584 0.026 0.000 1.175 160 A CA 1.746 53.789 52.037 0.011 0.000 0.628 160 A CB -0.527 18.491 19.000 0.030 0.000 0.814 160 A HN 0.261 nan 8.150 nan 0.000 0.444 161 Q N -0.461 119.347 119.800 0.014 0.000 2.119 161 Q HA -0.185 4.158 4.340 0.006 0.000 0.201 161 Q C 1.620 177.625 176.000 0.009 0.000 0.972 161 Q CA 1.507 57.323 55.803 0.022 0.000 0.847 161 Q CB -0.148 28.604 28.738 0.024 0.000 0.903 161 Q HN 0.642 nan 8.270 nan 0.000 0.433 162 N N 0.620 119.305 118.700 -0.024 0.000 2.142 162 N HA -0.120 4.624 4.740 0.006 0.000 0.186 162 N C 1.669 177.135 175.510 -0.074 0.000 1.023 162 N CA 1.129 54.134 53.050 -0.075 0.000 0.852 162 N CB -0.191 38.233 38.487 -0.104 0.000 0.998 162 N HN 0.264 nan 8.380 nan 0.000 0.424 163 R N 0.693 121.171 120.500 -0.036 0.000 2.096 163 R HA 0.024 4.368 4.340 0.006 0.000 0.235 163 R C 2.233 178.682 176.300 0.249 0.000 1.127 163 R CA 0.959 57.121 56.100 0.103 0.000 0.968 163 R CB -0.143 30.229 30.300 0.120 0.000 0.861 163 R HN 0.209 nan 8.270 nan 0.000 0.440 164 R N 0.254 120.844 120.500 0.150 0.000 2.096 164 R HA -0.060 4.284 4.340 0.006 0.000 0.235 164 R C 2.344 178.680 176.300 0.059 0.000 1.127 164 R CA 1.300 57.463 56.100 0.105 0.000 0.968 164 R CB -0.070 30.269 30.300 0.066 0.000 0.861 164 R HN 0.183 nan 8.270 nan 0.000 0.440 165 R N 0.277 120.785 120.500 0.013 0.000 2.092 165 R HA -0.072 4.272 4.340 0.006 0.000 0.231 165 R C 2.336 178.580 176.300 -0.093 0.000 1.119 165 R CA 0.912 56.984 56.100 -0.047 0.000 0.970 165 R CB -0.357 29.873 30.300 -0.116 0.000 0.864 165 R HN 0.256 nan 8.270 nan 0.000 0.440 166 L N 0.917 122.096 121.223 -0.073 0.000 1.994 166 L HA -0.211 4.133 4.340 0.006 0.000 0.208 166 L C 2.761 179.584 176.870 -0.079 0.000 1.071 166 L CA 1.525 56.318 54.840 -0.080 0.000 0.745 166 L CB -0.322 41.802 42.059 0.109 0.000 0.892 166 L HN 0.184 nan 8.230 nan 0.000 0.431 167 R N -0.729 119.854 120.500 0.138 0.000 2.083 167 R HA -0.223 4.120 4.340 0.006 0.000 0.237 167 R C 2.476 178.802 176.300 0.043 0.000 1.137 167 R CA 2.025 58.235 56.100 0.183 0.000 0.951 167 R CB -0.349 30.051 30.300 0.165 0.000 0.851 167 R HN 0.326 nan 8.270 nan 0.000 0.434 168 S N 0.092 115.804 115.700 0.020 0.000 2.382 168 S HA -0.086 4.388 4.470 0.006 0.000 0.228 168 S C 1.966 176.564 174.600 -0.003 0.000 1.027 168 S CA 1.144 59.353 58.200 0.014 0.000 0.991 168 S CB -0.176 63.034 63.200 0.017 0.000 0.823 168 S HN 0.385 nan 8.310 nan 0.000 0.469 169 I N 1.228 121.770 120.570 -0.046 0.000 2.226 169 I HA -0.180 3.993 4.170 0.006 0.000 0.245 169 I C 2.441 178.518 176.117 -0.067 0.000 1.100 169 I CA 1.019 62.284 61.300 -0.058 0.000 1.374 169 I CB -0.231 37.707 38.000 -0.104 0.000 1.057 169 I HN 0.355 nan 8.210 nan 0.000 0.413 170 M N -0.173 119.322 119.600 -0.175 0.000 2.123 170 M HA -0.141 4.343 4.480 0.006 0.000 0.263 170 M C 2.174 178.575 176.300 0.168 0.000 1.069 170 M CA 1.653 56.846 55.300 -0.177 0.000 1.133 170 M CB -1.272 30.876 32.600 -0.754 0.000 1.356 170 M HN 0.203 nan 8.290 nan 0.000 0.415 171 E N 0.289 120.565 120.200 0.126 0.000 2.118 171 E HA -0.164 4.190 4.350 0.006 0.000 0.195 171 E C 1.473 178.137 176.600 0.107 0.000 0.992 171 E CA 0.800 57.290 56.400 0.149 0.000 0.804 171 E CB -0.180 29.585 29.700 0.108 0.000 0.741 171 E HN 0.475 nan 8.360 nan 0.000 0.458 172 N N -0.002 118.745 118.700 0.078 0.000 2.521 172 N HA -0.004 4.740 4.740 0.006 0.000 0.188 172 N C 0.456 176.008 175.510 0.070 0.000 1.146 172 N CA 0.476 53.560 53.050 0.058 0.000 0.893 172 N CB 0.524 39.035 38.487 0.040 0.000 0.975 172 N HN -0.067 nan 8.380 nan 0.000 0.451 173 S N -1.235 114.543 115.700 0.130 0.000 2.730 173 S HA 0.326 4.799 4.470 0.006 0.000 0.244 173 S C 1.015 175.658 174.600 0.071 0.000 1.022 173 S CA 0.070 58.359 58.200 0.149 0.000 1.014 173 S CB 1.171 64.519 63.200 0.246 0.000 0.963 173 S HN 0.436 nan 8.310 nan 0.000 0.540 174 G N 1.284 110.084 108.800 -0.001 0.000 2.131 174 G HA2 -0.205 3.758 3.960 0.006 0.000 0.201 174 G HA3 -0.205 3.758 3.960 0.006 0.000 0.201 174 G C -0.243 174.422 174.900 -0.392 0.000 1.000 174 G CA -0.546 44.434 45.100 -0.200 0.000 0.680 174 G HN 0.383 nan 8.290 nan 0.000 0.514 175 F N -0.173 119.795 119.950 0.030 0.000 2.523 175 F HA 0.806 5.336 4.527 0.006 0.000 0.329 175 F C 0.427 176.294 175.800 0.111 0.000 1.061 175 F CA -1.219 56.826 58.000 0.075 0.000 0.967 175 F CB 1.761 40.831 39.000 0.116 0.000 1.218 175 F HN -0.046 nan 8.300 nan 0.000 0.480 176 E N 0.881 121.282 120.200 0.335 0.000 2.187 176 E HA 0.679 5.033 4.350 0.006 0.000 0.268 176 E C -0.706 176.068 176.600 0.291 0.000 0.896 176 E CA -0.598 55.949 56.400 0.245 0.000 0.766 176 E CB 1.669 31.455 29.700 0.144 0.000 1.142 176 E HN 0.671 nan 8.360 nan 0.000 0.408 177 A N 2.905 125.878 122.820 0.255 0.000 2.250 177 A HA 0.539 4.862 4.320 0.006 0.000 0.283 177 A C -1.199 176.491 177.584 0.176 0.000 1.206 177 A CA -0.132 51.983 52.037 0.130 0.000 0.840 177 A CB 0.348 19.434 19.000 0.143 0.000 1.220 177 A HN 0.601 nan 8.150 nan 0.000 0.505 178 Y N -0.561 119.729 120.300 -0.017 0.000 2.396 178 Y HA 0.359 4.913 4.550 0.007 0.000 0.332 178 Y C 1.153 177.073 175.900 0.033 0.000 1.034 178 Y CA -0.591 57.521 58.100 0.020 0.000 1.057 178 Y CB 1.615 40.128 38.460 0.089 0.000 1.220 178 Y HN 0.740 nan 8.280 nan 0.000 0.440 179 S N 4.389 119.909 115.700 -0.300 0.000 2.383 179 S HA -0.179 4.295 4.470 0.006 0.000 0.229 179 S C 1.448 175.746 174.600 -0.504 0.000 1.030 179 S CA 1.664 59.691 58.200 -0.288 0.000 1.002 179 S CB -0.325 62.695 63.200 -0.300 0.000 0.829 179 S HN 0.746 nan 8.310 nan 0.000 0.467 180 L N 0.563 121.159 121.223 -1.045 0.000 2.492 180 L HA 0.282 4.625 4.340 0.006 0.000 0.223 180 L C 0.272 176.889 176.870 -0.422 0.000 1.132 180 L CA 0.689 55.026 54.840 -0.839 0.000 0.850 180 L CB -0.369 41.167 42.059 -0.871 0.000 0.966 180 L HN 0.359 nan 8.230 nan 0.000 0.454 181 E N -0.020 119.824 120.200 -0.593 0.000 2.302 181 E HA 0.034 4.387 4.350 0.006 0.000 0.263 181 E C 0.055 176.061 176.600 -0.991 0.000 0.897 181 E CA -0.426 55.346 56.400 -1.046 0.000 0.809 181 E CB 0.883 29.889 29.700 -1.156 0.000 1.270 181 E HN 0.180 nan 8.360 nan 0.000 0.410 182 W N 3.518 124.337 121.300 -0.801 0.000 2.468 182 W HA -0.132 4.532 4.660 0.007 0.000 0.262 182 W C 0.614 177.052 176.519 -0.135 0.000 1.241 182 W CA 0.408 57.287 57.345 -0.776 0.000 1.232 182 W CB -0.433 28.741 29.460 -0.477 0.000 1.124 182 W HN 0.652 nan 8.180 nan 0.000 0.597 183 W N 1.268 122.244 121.300 -0.540 0.000 3.077 183 W HA 0.258 4.922 4.660 0.006 0.000 0.266 183 W C 0.325 176.904 176.519 0.101 0.000 1.300 183 W CA -0.058 57.170 57.345 -0.194 0.000 1.586 183 W CB -1.378 27.831 29.460 -0.419 0.000 1.103 183 W HN -0.123 nan 8.180 nan 0.000 0.652 184 H N 0.640 119.466 119.070 -0.407 0.000 2.527 184 H HA 0.371 4.931 4.556 0.006 0.000 0.321 184 H C -1.606 173.324 175.328 -0.664 0.000 1.087 184 H CA -0.529 55.398 56.048 -0.202 0.000 1.337 184 H CB 0.324 30.015 29.762 -0.119 0.000 1.440 184 H HN 0.032 nan 8.280 nan 0.000 0.490 185 Y N 3.114 123.151 120.300 -0.437 0.000 2.441 185 Y HA 0.416 4.969 4.550 0.005 0.000 0.334 185 Y C -1.116 174.643 175.900 -0.235 0.000 1.061 185 Y CA -0.997 56.959 58.100 -0.241 0.000 1.032 185 Y CB 1.750 40.105 38.460 -0.175 0.000 1.266 185 Y HN 0.400 nan 8.280 nan 0.000 0.441 186 V N 3.606 123.574 119.914 0.090 0.000 2.628 186 V HA 0.386 4.510 4.120 0.006 0.000 0.306 186 V C -0.495 175.732 176.094 0.221 0.000 1.045 186 V CA -1.069 61.296 62.300 0.108 0.000 0.905 186 V CB 2.122 33.963 31.823 0.029 0.000 0.997 186 V HN 0.588 nan 8.190 nan 0.000 0.436 187 L N 3.495 124.744 121.223 0.043 0.000 2.499 187 L HA 0.243 4.587 4.340 0.006 0.000 0.273 187 L C 1.689 178.470 176.870 -0.148 0.000 1.195 187 L CA 0.785 55.454 54.840 -0.284 0.000 0.882 187 L CB 0.117 42.013 42.059 -0.272 0.000 1.133 187 L HN 0.684 nan 8.230 nan 0.000 0.483 188 R N 1.927 122.322 120.500 -0.176 0.000 2.073 188 R HA -0.058 4.286 4.340 0.006 0.000 0.234 188 R C -0.302 175.949 176.300 -0.081 0.000 1.134 188 R CA 1.557 57.606 56.100 -0.084 0.000 0.952 188 R CB 0.216 30.469 30.300 -0.079 0.000 0.850 188 R HN 0.705 nan 8.270 nan 0.000 0.433 189 D N 1.422 121.753 120.400 -0.116 0.000 2.458 189 D HA 0.051 4.695 4.640 0.006 0.000 0.258 189 D C -0.883 175.337 176.300 -0.134 0.000 1.134 189 D CA -0.126 53.812 54.000 -0.103 0.000 0.915 189 D CB 1.109 41.853 40.800 -0.094 0.000 1.028 189 D HN 0.420 nan 8.370 nan 0.000 0.508 190 E N 1.259 121.387 120.200 -0.120 0.000 2.301 190 E HA 0.281 4.635 4.350 0.006 0.000 0.275 190 E C -1.742 174.738 176.600 -0.200 0.000 1.030 190 E CA -1.510 54.803 56.400 -0.145 0.000 0.852 190 E CB 1.740 31.390 29.700 -0.084 0.000 1.060 190 E HN -0.016 nan 8.360 nan 0.000 0.401 191 P HA -0.161 nan 4.420 nan 0.000 0.220 191 P C -0.454 176.431 177.300 -0.692 0.000 1.148 191 P CA 1.238 63.966 63.100 -0.620 0.000 0.803 191 P CB -0.067 31.060 31.700 -0.956 0.000 0.782 192 Y N 0.293 120.610 120.300 0.028 0.000 2.490 192 Y HA 0.374 4.928 4.550 0.006 0.000 0.346 192 Y C -2.320 173.578 175.900 -0.003 0.000 1.023 192 Y CA -2.815 55.327 58.100 0.070 0.000 1.142 192 Y CB 0.730 39.352 38.460 0.270 0.000 1.126 192 Y HN 0.002 nan 8.280 nan 0.000 0.647 193 P HA 0.054 nan 4.420 nan 0.000 0.272 193 P C 0.072 177.383 177.300 0.018 0.000 1.240 193 P CA 0.223 63.329 63.100 0.010 0.000 0.791 193 P CB 0.871 32.581 31.700 0.017 0.000 0.978 194 N N -2.795 115.925 118.700 0.033 0.000 2.895 194 N HA -0.146 4.598 4.740 0.006 0.000 0.237 194 N C -0.517 175.035 175.510 0.070 0.000 0.934 194 N CA 1.274 54.408 53.050 0.139 0.000 0.984 194 N CB -2.140 36.406 38.487 0.099 0.000 1.089 194 N HN 0.360 nan 8.380 nan 0.000 0.604 195 S N 0.488 116.097 115.700 -0.152 0.000 2.474 195 S HA 0.502 4.975 4.470 0.006 0.000 0.321 195 S C -0.785 173.457 174.600 -0.597 0.000 1.080 195 S CA -0.471 57.518 58.200 -0.351 0.000 1.106 195 S CB 0.589 63.490 63.200 -0.499 0.000 0.984 195 S HN 0.172 nan 8.310 nan 0.000 0.464 196 Y N 2.634 122.742 120.300 -0.320 0.000 2.388 196 Y HA 0.453 5.006 4.550 0.006 0.000 0.328 196 Y C -0.143 175.680 175.900 -0.128 0.000 0.963 196 Y CA -1.034 57.005 58.100 -0.101 0.000 1.240 196 Y CB 0.255 38.711 38.460 -0.008 0.000 1.118 196 Y HN 0.531 nan 8.280 nan 0.000 0.484 197 F N 1.571 121.652 119.950 0.220 0.000 2.380 197 F HA 0.261 4.791 4.527 0.006 0.000 0.325 197 F C 0.906 176.769 175.800 0.105 0.000 1.136 197 F CA -0.156 57.936 58.000 0.154 0.000 1.171 197 F CB 0.770 39.818 39.000 0.079 0.000 1.230 197 F HN 0.361 nan 8.300 nan 0.000 0.554 198 D N 0.617 121.176 120.400 0.266 0.000 2.785 198 D HA 0.112 4.756 4.640 0.006 0.000 0.324 198 D C -0.845 175.495 176.300 0.067 0.000 1.523 198 D CA -0.243 53.811 54.000 0.091 0.000 0.789 198 D CB -0.208 40.632 40.800 0.067 0.000 1.171 198 D HN 0.174 nan 8.370 nan 0.000 0.447 199 F N -0.521 119.458 119.950 0.049 0.000 2.389 199 F HA 0.763 5.293 4.527 0.006 0.000 0.337 199 F C -2.390 173.408 175.800 -0.002 0.000 1.112 199 F CA -2.366 55.597 58.000 -0.061 0.000 1.192 199 F CB -0.119 38.743 39.000 -0.230 0.000 1.185 199 F HN -0.207 nan 8.300 nan 0.000 0.552 200 P HA 0.136 nan 4.420 nan 0.000 0.274 200 P C -0.748 176.549 177.300 -0.006 0.000 1.231 200 P CA -0.536 62.529 63.100 -0.057 0.000 0.790 200 P CB 1.103 32.793 31.700 -0.018 0.000 0.951 201 V N 2.993 122.824 119.914 -0.140 0.000 2.370 201 V HA 0.239 4.363 4.120 0.006 0.000 0.257 201 V C 0.530 176.688 176.094 0.106 0.000 1.064 201 V CA 0.747 63.036 62.300 -0.018 0.000 0.975 201 V CB -1.039 30.669 31.823 -0.191 0.000 1.067 201 V HN 0.622 nan 8.190 nan 0.000 0.485 202 K N 0.000 120.512 120.400 0.187 0.000 2.780 202 K HA 0.000 4.324 4.320 0.006 0.000 0.191 202 K CA 0.000 56.413 56.287 0.210 0.000 0.838 202 K CB 0.000 32.568 32.500 0.113 0.000 1.064 202 K HN 0.000 nan 8.250 nan 0.000 0.543