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 1bp4_1_A DATA FIRST_RESID 1 DATA SEQUENCE IPEYVDWRQK GAVTPVKNQG ScGSCWAFSA VVTIEGIIKI RTGNLNQYSE DATA SEQUENCE QELLDcDRRS YGcNGGYPWS ALQLVAQYGI HYRNTYPYEG VQRYcRSREK DATA SEQUENCE GPYAAKTDGV RQVQPYNQGA LLYSIANQPV SVVLQAAGKD FQLYRGGIFV DATA SEQUENCE GPcGNKVDHA VAAVGYGPNY ILIKNSWGTG WGENGYIRIK RGTGNSYGVc DATA SEQUENCE GLYTSSFYPV KN 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.165 176.117 0.080 0.000 1.063 1 I CA 0.000 61.348 61.300 0.080 0.000 1.566 1 I CB 0.000 38.068 38.000 0.113 0.000 1.214 2 P HA 0.388 nan 4.420 nan 0.000 0.274 2 P C 0.131 177.494 177.300 0.105 0.000 1.237 2 P CA -0.408 62.720 63.100 0.046 0.000 0.793 2 P CB 0.884 32.560 31.700 -0.041 0.000 0.977 3 E N -0.636 119.599 120.200 0.059 0.000 2.107 3 E HA -0.093 4.257 4.350 0.000 0.000 0.191 3 E C -0.263 176.200 176.600 -0.228 0.000 0.982 3 E CA 1.024 57.405 56.400 -0.032 0.000 0.809 3 E CB -0.024 29.658 29.700 -0.029 0.000 0.756 3 E HN 0.455 nan 8.360 nan 0.000 0.459 4 Y N -0.684 119.540 120.300 -0.126 0.000 2.409 4 Y HA 0.418 4.968 4.550 0.000 0.000 0.343 4 Y C -0.465 175.144 175.900 -0.485 0.000 0.973 4 Y CA -0.882 57.051 58.100 -0.277 0.000 1.064 4 Y CB 1.931 40.303 38.460 -0.147 0.000 1.207 4 Y HN -0.341 nan 8.280 nan 0.000 0.452 5 V N 2.908 122.479 119.914 -0.572 0.000 2.686 5 V HA 0.431 4.552 4.120 0.000 0.000 0.306 5 V C -1.437 174.396 176.094 -0.435 0.000 1.065 5 V CA -0.736 61.177 62.300 -0.645 0.000 0.894 5 V CB 2.099 33.367 31.823 -0.926 0.000 1.004 5 V HN 0.746 nan 8.190 nan 0.000 0.424 6 D N 2.624 122.765 120.400 -0.431 0.000 2.365 6 D HA 0.250 4.890 4.640 0.000 0.000 0.235 6 D C 0.063 176.196 176.300 -0.279 0.000 1.368 6 D CA -0.443 53.419 54.000 -0.231 0.000 1.001 6 D CB 1.107 41.838 40.800 -0.115 0.000 1.364 6 D HN 0.472 nan 8.370 nan 0.000 0.577 7 W N 2.555 123.850 121.300 -0.008 0.000 2.468 7 W HA -0.005 4.655 4.660 0.000 0.000 0.262 7 W C 2.161 178.688 176.519 0.013 0.000 1.241 7 W CA 0.122 57.470 57.345 0.006 0.000 1.232 7 W CB 0.204 29.681 29.460 0.028 0.000 1.124 7 W HN 0.290 nan 8.180 nan 0.000 0.597 8 R N -0.058 120.540 120.500 0.163 0.000 2.115 8 R HA -0.182 4.159 4.340 0.000 0.000 0.230 8 R C 1.966 178.294 176.300 0.046 0.000 1.111 8 R CA 1.353 57.511 56.100 0.097 0.000 0.976 8 R CB -0.534 29.769 30.300 0.005 0.000 0.870 8 R HN 0.291 nan 8.270 nan 0.000 0.445 9 Q N 0.576 120.371 119.800 -0.010 0.000 2.436 9 Q HA -0.089 4.252 4.340 0.000 0.000 0.209 9 Q C 0.745 176.732 176.000 -0.021 0.000 0.965 9 Q CA 1.068 56.846 55.803 -0.041 0.000 0.910 9 Q CB 0.375 29.054 28.738 -0.098 0.000 0.980 9 Q HN -0.072 nan 8.270 nan 0.000 0.491 10 K N -1.161 119.258 120.400 0.032 0.000 2.373 10 K HA 0.215 4.535 4.320 0.000 0.000 0.202 10 K C 0.229 176.911 176.600 0.137 0.000 1.025 10 K CA 0.561 56.899 56.287 0.085 0.000 1.115 10 K CB 0.892 33.479 32.500 0.145 0.000 0.858 10 K HN 0.257 nan 8.250 nan 0.000 0.525 11 G N 0.304 109.173 108.800 0.115 0.000 2.176 11 G HA2 -0.292 3.668 3.960 0.000 0.000 0.252 11 G HA3 -0.292 3.668 3.960 0.000 0.000 0.252 11 G C 0.623 175.598 174.900 0.125 0.000 1.024 11 G CA 0.393 45.553 45.100 0.100 0.000 0.755 11 G HN 0.364 nan 8.290 nan 0.000 0.507 12 A N -1.221 121.712 122.820 0.188 0.000 2.348 12 A HA 0.665 4.985 4.320 0.000 0.000 0.224 12 A C 1.001 178.665 177.584 0.134 0.000 1.227 12 A CA 1.184 53.318 52.037 0.163 0.000 0.885 12 A CB 0.461 19.588 19.000 0.211 0.000 0.933 12 A HN 1.935 nan 8.150 nan 0.000 0.506 13 V N -0.139 119.867 119.914 0.154 0.000 2.656 13 V HA 0.736 4.856 4.120 0.000 0.000 0.307 13 V C -0.132 176.035 176.094 0.123 0.000 1.051 13 V CA 0.151 62.540 62.300 0.150 0.000 0.893 13 V CB 1.424 33.382 31.823 0.225 0.000 0.999 13 V HN 0.441 nan 8.190 nan 0.000 0.426 14 T N 3.655 118.266 114.554 0.095 0.000 2.824 14 T HA 0.666 5.016 4.350 0.000 0.000 0.277 14 T C -2.490 172.267 174.700 0.095 0.000 0.975 14 T CA -1.692 60.449 62.100 0.068 0.000 0.966 14 T CB 0.955 69.836 68.868 0.022 0.000 1.054 14 T HN 0.697 nan 8.240 nan 0.000 0.533 15 P HA 0.143 nan 4.420 nan 0.000 0.267 15 P C -0.443 176.906 177.300 0.081 0.000 1.201 15 P CA -0.412 62.742 63.100 0.091 0.000 0.775 15 P CB 0.221 31.959 31.700 0.064 0.000 0.854 16 V N 3.877 123.841 119.914 0.082 0.000 2.655 16 V HA 0.030 4.150 4.120 0.000 0.000 0.300 16 V C 0.850 176.963 176.094 0.032 0.000 1.044 16 V CA 0.546 62.858 62.300 0.020 0.000 1.095 16 V CB 0.060 31.887 31.823 0.006 0.000 0.952 16 V HN 0.469 nan 8.190 nan 0.000 0.485 17 K N 3.319 123.729 120.400 0.017 0.000 2.245 17 K HA 0.487 4.808 4.320 0.000 0.000 0.234 17 K C -0.434 176.101 176.600 -0.109 0.000 1.021 17 K CA -0.954 55.352 56.287 0.032 0.000 0.898 17 K CB 1.002 33.645 32.500 0.238 0.000 1.163 17 K HN 0.555 nan 8.250 nan 0.000 0.459 18 N N 1.565 120.172 118.700 -0.155 0.000 2.461 18 N HA 0.035 4.776 4.740 0.000 0.000 0.284 18 N C 0.315 175.607 175.510 -0.364 0.000 1.049 18 N CA -0.145 52.786 53.050 -0.198 0.000 0.889 18 N CB 1.367 39.834 38.487 -0.033 0.000 1.365 18 N HN 0.550 nan 8.380 nan 0.000 0.499 19 Q N 2.465 121.889 119.800 -0.625 0.000 2.369 19 Q HA 0.181 4.521 4.340 0.000 0.000 0.206 19 Q C 0.941 176.971 176.000 0.051 0.000 0.963 19 Q CA 0.672 56.133 55.803 -0.570 0.000 0.894 19 Q CB -0.001 28.362 28.738 -0.624 0.000 0.965 19 Q HN 0.701 nan 8.270 nan 0.000 0.475 20 G N 1.732 110.537 108.800 0.009 0.000 2.562 20 G HA2 -0.335 3.626 3.960 0.000 0.000 0.250 20 G HA3 -0.335 3.626 3.960 0.000 0.000 0.250 20 G C -0.058 174.852 174.900 0.018 0.000 1.269 20 G CA 0.163 45.288 45.100 0.042 0.000 0.919 20 G HN 0.782 nan 8.290 nan 0.000 0.574 21 S N -0.936 114.779 115.700 0.025 0.000 3.965 21 S HA 0.500 4.970 4.470 0.000 0.000 0.195 21 S C 0.046 174.682 174.600 0.060 0.000 1.449 21 S CA 0.364 58.573 58.200 0.015 0.000 0.965 21 S CB 0.021 63.218 63.200 -0.005 0.000 1.459 21 S HN 2.091 nan 8.310 nan 0.000 0.476 22 c N 1.244 119.907 118.600 0.106 0.000 2.871 22 c HA 0.734 5.305 4.570 0.000 0.000 0.378 22 c C 0.838 175.039 174.090 0.185 0.000 1.052 22 c CA -0.342 56.077 56.329 0.150 0.000 1.250 22 c CB 0.459 43.079 42.510 0.184 0.000 1.689 22 c HN 0.791 nan 8.230 nan 0.000 0.506 23 G N 4.142 113.065 108.800 0.206 0.000 3.180 23 G HA2 0.266 4.227 3.960 0.000 0.000 0.252 23 G HA3 0.266 4.227 3.960 0.000 0.000 0.252 23 G C 0.848 175.944 174.900 0.326 0.000 0.871 23 G CA 0.496 45.750 45.100 0.256 0.000 1.979 23 G HN 1.266 nan 8.290 nan 0.000 0.624 24 S N -0.792 115.018 115.700 0.184 0.000 2.575 24 S HA -0.103 4.368 4.470 0.000 0.000 0.215 24 S C 2.437 176.892 174.600 -0.242 0.000 0.966 24 S CA 0.323 58.481 58.200 -0.070 0.000 0.911 24 S CB -0.671 62.649 63.200 0.200 0.000 0.780 24 S HN 0.823 nan 8.310 nan 0.000 0.514 25 C N 2.314 121.594 119.300 -0.034 0.000 2.369 25 C HA -0.187 4.273 4.460 0.000 0.000 0.273 25 C C 2.706 177.614 174.990 -0.138 0.000 1.172 25 C CA 0.938 59.896 59.018 -0.100 0.000 1.791 25 C CB -2.180 25.470 27.740 -0.150 0.000 2.086 25 C HN 0.877 nan 8.230 nan 0.000 0.459 26 W N 2.538 123.791 121.300 -0.078 0.000 2.350 26 W HA 0.038 4.698 4.660 -0.001 0.000 0.289 26 W C 2.242 178.701 176.519 -0.101 0.000 1.215 26 W CA 1.473 58.745 57.345 -0.122 0.000 1.236 26 W CB -1.582 27.754 29.460 -0.206 0.000 1.130 26 W HN 0.537 nan 8.180 nan 0.000 0.541 27 A N 0.793 123.050 122.820 -0.939 0.000 1.874 27 A HA -0.016 4.305 4.320 0.000 0.000 0.214 27 A C 1.915 179.197 177.584 -0.503 0.000 1.189 27 A CA 1.205 52.734 52.037 -0.847 0.000 0.615 27 A CB -1.400 16.874 19.000 -1.211 0.000 0.830 27 A HN 0.134 nan 8.150 nan 0.000 0.443 28 F N 0.478 120.157 119.950 -0.452 0.000 2.095 28 F HA -0.200 4.327 4.527 0.000 0.000 0.298 28 F C 3.026 178.693 175.800 -0.222 0.000 1.104 28 F CA 1.827 59.635 58.000 -0.321 0.000 1.232 28 F CB -0.464 38.342 39.000 -0.323 0.000 0.987 28 F HN 0.270 nan 8.300 nan 0.000 0.475 29 S N -0.182 115.499 115.700 -0.032 0.000 2.353 29 S HA -0.244 4.226 4.470 0.000 0.000 0.222 29 S C 2.306 176.894 174.600 -0.019 0.000 1.035 29 S CA 1.391 59.573 58.200 -0.030 0.000 1.025 29 S CB -0.666 62.516 63.200 -0.029 0.000 0.902 29 S HN 0.321 nan 8.310 nan 0.000 0.440 30 A N 0.653 123.446 122.820 -0.045 0.000 1.933 30 A HA 0.004 4.324 4.320 0.000 0.000 0.218 30 A C 2.369 179.919 177.584 -0.057 0.000 1.175 30 A CA 1.730 53.747 52.037 -0.033 0.000 0.628 30 A CB -1.049 17.920 19.000 -0.051 0.000 0.814 30 A HN 0.467 nan 8.150 nan 0.000 0.444 31 V N -0.236 119.612 119.914 -0.110 0.000 2.407 31 V HA -0.241 3.879 4.120 0.000 0.000 0.248 31 V C 2.586 178.675 176.094 -0.007 0.000 1.055 31 V CA 1.991 64.242 62.300 -0.082 0.000 1.049 31 V CB -0.668 31.047 31.823 -0.180 0.000 0.662 31 V HN 0.393 nan 8.190 nan 0.000 0.455 32 V N 0.860 120.768 119.914 -0.010 0.000 2.332 32 V HA -0.284 3.837 4.120 0.000 0.000 0.248 32 V C 2.803 178.909 176.094 0.019 0.000 1.055 32 V CA 2.603 64.916 62.300 0.022 0.000 1.038 32 V CB -1.272 30.569 31.823 0.030 0.000 0.651 32 V HN 0.855 nan 8.190 nan 0.000 0.450 33 T N -1.398 113.164 114.554 0.013 0.000 2.821 33 T HA -0.126 4.225 4.350 0.000 0.000 0.267 33 T C 1.810 176.502 174.700 -0.013 0.000 1.046 33 T CA 1.676 63.778 62.100 0.004 0.000 1.139 33 T CB -0.471 68.426 68.868 0.049 0.000 0.871 33 T HN 0.391 nan 8.240 nan 0.000 0.454 34 I N 1.449 122.015 120.570 -0.006 0.000 2.163 34 I HA -0.113 4.058 4.170 0.000 0.000 0.240 34 I C 2.911 179.073 176.117 0.075 0.000 1.081 34 I CA 1.657 62.940 61.300 -0.028 0.000 1.353 34 I CB -0.414 37.519 38.000 -0.112 0.000 1.054 34 I HN 0.304 nan 8.210 nan 0.000 0.407 35 E N 0.793 121.109 120.200 0.192 0.000 2.097 35 E HA -0.208 4.142 4.350 0.000 0.000 0.196 35 E C 2.280 178.939 176.600 0.100 0.000 1.000 35 E CA 1.335 57.880 56.400 0.241 0.000 0.804 35 E CB -0.395 29.388 29.700 0.137 0.000 0.740 35 E HN 0.634 nan 8.360 nan 0.000 0.454 36 G N 1.167 109.971 108.800 0.005 0.000 2.414 36 G HA2 -0.245 3.715 3.960 0.000 0.000 0.215 36 G HA3 -0.245 3.715 3.960 0.000 0.000 0.215 36 G C 1.577 176.376 174.900 -0.167 0.000 1.188 36 G CA 0.490 45.522 45.100 -0.114 0.000 0.783 36 G HN 0.146 nan 8.290 nan 0.000 0.537 37 I N 1.092 121.582 120.570 -0.134 0.000 2.286 37 I HA -0.075 4.095 4.170 0.000 0.000 0.248 37 I C 2.382 178.466 176.117 -0.054 0.000 1.115 37 I CA 0.468 61.695 61.300 -0.123 0.000 1.392 37 I CB -0.114 37.839 38.000 -0.079 0.000 1.065 37 I HN 0.044 nan 8.210 nan 0.000 0.418 38 I N 0.376 120.946 120.570 0.001 0.000 2.226 38 I HA -0.254 3.917 4.170 0.000 0.000 0.245 38 I C 2.412 178.564 176.117 0.058 0.000 1.100 38 I CA 1.278 62.609 61.300 0.051 0.000 1.374 38 I CB -1.543 36.546 38.000 0.148 0.000 1.057 38 I HN 0.266 nan 8.210 nan 0.000 0.413 39 K N 1.417 121.847 120.400 0.051 0.000 2.057 39 K HA -0.090 4.230 4.320 0.000 0.000 0.207 39 K C 2.114 178.734 176.600 0.033 0.000 1.049 39 K CA 1.282 57.599 56.287 0.049 0.000 0.931 39 K CB -0.352 32.178 32.500 0.049 0.000 0.714 39 K HN 0.283 nan 8.250 nan 0.000 0.440 40 I N 0.821 121.381 120.570 -0.017 0.000 2.286 40 I HA -0.281 3.890 4.170 0.000 0.000 0.248 40 I C 2.497 178.621 176.117 0.012 0.000 1.115 40 I CA 1.025 62.316 61.300 -0.015 0.000 1.392 40 I CB -0.089 37.829 38.000 -0.137 0.000 1.065 40 I HN 0.074 nan 8.210 nan 0.000 0.418 41 R N 0.257 120.760 120.500 0.004 0.000 2.057 41 R HA -0.033 4.308 4.340 0.000 0.000 0.224 41 R C 2.427 178.746 176.300 0.032 0.000 1.136 41 R CA 2.072 58.182 56.100 0.017 0.000 0.968 41 R CB -1.108 29.198 30.300 0.010 0.000 0.863 41 R HN 0.432 nan 8.270 nan 0.000 0.433 42 T N -3.369 111.211 114.554 0.042 0.000 3.044 42 T HA 0.162 4.512 4.350 0.000 0.000 0.255 42 T C 1.443 176.175 174.700 0.053 0.000 1.073 42 T CA 1.088 63.219 62.100 0.052 0.000 1.125 42 T CB 0.425 69.334 68.868 0.068 0.000 0.908 42 T HN 0.419 nan 8.240 nan 0.000 0.480 43 G N 1.097 109.930 108.800 0.055 0.000 2.179 43 G HA2 -0.185 3.775 3.960 0.000 0.000 0.220 43 G HA3 -0.185 3.775 3.960 0.000 0.000 0.220 43 G C -0.231 174.701 174.900 0.054 0.000 0.990 43 G CA -0.178 44.954 45.100 0.053 0.000 0.646 43 G HN 0.696 nan 8.290 nan 0.000 0.517 44 N N -0.343 118.395 118.700 0.063 0.000 2.361 44 N HA 0.689 5.429 4.740 0.000 0.000 0.302 44 N C -0.887 174.661 175.510 0.063 0.000 1.074 44 N CA -0.658 52.428 53.050 0.059 0.000 0.850 44 N CB 2.253 40.783 38.487 0.072 0.000 1.228 44 N HN 0.202 nan 8.380 nan 0.000 0.491 45 L N 1.953 123.195 121.223 0.031 0.000 2.298 45 L HA 0.522 4.862 4.340 0.000 0.000 0.284 45 L C -1.224 175.613 176.870 -0.055 0.000 1.013 45 L CA -0.162 54.686 54.840 0.014 0.000 0.824 45 L CB 0.400 42.469 42.059 0.016 0.000 1.221 45 L HN 0.598 nan 8.230 nan 0.000 0.418 46 N N 2.512 121.139 118.700 -0.121 0.000 2.321 46 N HA 0.509 5.249 4.740 0.000 0.000 0.290 46 N C -1.479 173.724 175.510 -0.511 0.000 1.212 46 N CA -0.833 52.020 53.050 -0.328 0.000 0.767 46 N CB 1.685 39.961 38.487 -0.352 0.000 1.494 46 N HN 0.565 nan 8.380 nan 0.000 0.479 47 Q N 1.104 120.639 119.800 -0.441 0.000 2.256 47 Q HA 0.357 4.697 4.340 0.000 0.000 0.254 47 Q C -1.139 174.609 176.000 -0.420 0.000 0.916 47 Q CA -0.300 55.306 55.803 -0.328 0.000 0.932 47 Q CB 1.136 29.783 28.738 -0.152 0.000 1.207 47 Q HN 0.492 nan 8.270 nan 0.000 0.426 48 Y N -0.199 120.126 120.300 0.042 0.000 2.568 48 Y HA 0.246 4.796 4.550 0.000 0.000 0.327 48 Y C 0.458 176.318 175.900 -0.067 0.000 1.163 48 Y CA -1.087 57.032 58.100 0.032 0.000 1.219 48 Y CB 1.667 40.121 38.460 -0.009 0.000 1.308 48 Y HN 0.447 nan 8.280 nan 0.000 0.503 49 S N 0.653 116.425 115.700 0.121 0.000 2.448 49 S HA 0.132 4.603 4.470 0.000 0.000 0.279 49 S C 0.427 174.872 174.600 -0.259 0.000 1.195 49 S CA -0.453 57.699 58.200 -0.080 0.000 1.051 49 S CB 0.189 63.345 63.200 -0.074 0.000 0.948 49 S HN 0.678 nan 8.310 nan 0.000 0.493 50 E N 3.213 123.175 120.200 -0.397 0.000 2.170 50 E HA -0.035 4.315 4.350 0.000 0.000 0.191 50 E C 1.854 178.209 176.600 -0.408 0.000 0.981 50 E CA 0.420 56.469 56.400 -0.585 0.000 0.830 50 E CB -0.086 28.901 29.700 -1.190 0.000 0.775 50 E HN 0.688 nan 8.360 nan 0.000 0.470 51 Q N 1.296 120.944 119.800 -0.252 0.000 2.084 51 Q HA -0.213 4.127 4.340 0.000 0.000 0.202 51 Q C 1.961 177.666 176.000 -0.493 0.000 0.978 51 Q CA 1.921 57.605 55.803 -0.198 0.000 0.844 51 Q CB -0.071 28.612 28.738 -0.092 0.000 0.898 51 Q HN 0.389 nan 8.270 nan 0.000 0.426 52 E N -0.921 118.768 120.200 -0.853 0.000 2.058 52 E HA -0.212 4.138 4.350 0.000 0.000 0.194 52 E C 1.582 177.994 176.600 -0.314 0.000 0.997 52 E CA 1.290 57.169 56.400 -0.868 0.000 0.801 52 E CB -0.128 29.187 29.700 -0.642 0.000 0.746 52 E HN 0.333 nan 8.360 nan 0.000 0.450 53 L N 0.604 121.666 121.223 -0.268 0.000 2.017 53 L HA -0.146 4.194 4.340 0.000 0.000 0.208 53 L C 2.488 179.346 176.870 -0.020 0.000 1.073 53 L CA 1.292 56.047 54.840 -0.141 0.000 0.745 53 L CB -1.150 40.749 42.059 -0.266 0.000 0.894 53 L HN 0.314 nan 8.230 nan 0.000 0.432 54 L N -0.520 120.605 121.223 -0.164 0.000 2.081 54 L HA -0.249 4.091 4.340 0.000 0.000 0.212 54 L C 1.916 178.888 176.870 0.171 0.000 1.080 54 L CA 1.903 56.765 54.840 0.036 0.000 0.754 54 L CB -0.613 41.427 42.059 -0.033 0.000 0.893 54 L HN 0.303 nan 8.230 nan 0.000 0.433 55 D N -1.869 118.573 120.400 0.069 0.000 2.216 55 D HA -0.005 4.635 4.640 0.000 0.000 0.208 55 D C 1.958 178.328 176.300 0.116 0.000 0.960 55 D CA 1.316 55.377 54.000 0.102 0.000 0.861 55 D CB -0.199 40.660 40.800 0.097 0.000 0.985 55 D HN 0.410 nan 8.370 nan 0.000 0.493 56 c N 0.754 119.412 118.600 0.096 0.000 2.791 56 c HA 0.157 4.727 4.570 0.000 0.000 0.270 56 c C 0.719 174.874 174.090 0.107 0.000 1.257 56 c CA -0.925 55.467 56.329 0.104 0.000 1.699 56 c CB -0.534 42.036 42.510 0.099 0.000 1.904 56 c HN 0.097 nan 8.230 nan 0.000 0.603 57 D N 1.349 121.820 120.400 0.120 0.000 2.347 57 D HA 0.123 4.763 4.640 0.000 0.000 0.235 57 D C 1.494 177.789 176.300 -0.008 0.000 1.149 57 D CA -0.172 53.861 54.000 0.056 0.000 0.850 57 D CB 0.634 41.489 40.800 0.092 0.000 1.061 57 D HN 0.478 nan 8.370 nan 0.000 0.487 58 R N 3.292 123.785 120.500 -0.012 0.000 2.153 58 R HA 0.042 4.382 4.340 0.000 0.000 0.218 58 R C 1.236 177.493 176.300 -0.072 0.000 1.072 58 R CA 0.566 56.660 56.100 -0.011 0.000 0.990 58 R CB 0.025 30.339 30.300 0.024 0.000 0.889 58 R HN 0.225 nan 8.270 nan 0.000 0.452 59 R N 0.861 121.265 120.500 -0.159 0.000 2.275 59 R HA 0.191 4.531 4.340 0.000 0.000 0.199 59 R C 0.168 176.216 176.300 -0.420 0.000 0.989 59 R CA 0.213 56.173 56.100 -0.232 0.000 1.016 59 R CB 0.363 30.488 30.300 -0.291 0.000 0.918 59 R HN 0.094 nan 8.270 nan 0.000 0.473 60 S N -0.434 114.926 115.700 -0.567 0.000 2.722 60 S HA 0.277 4.748 4.470 0.000 0.000 0.292 60 S C -0.508 173.601 174.600 -0.817 0.000 1.135 60 S CA -0.612 56.950 58.200 -1.064 0.000 1.003 60 S CB 0.642 62.868 63.200 -1.623 0.000 1.067 60 S HN 0.133 nan 8.310 nan 0.000 0.546 61 Y N 1.249 121.325 120.300 -0.374 0.000 2.801 61 Y HA 0.417 4.967 4.550 0.001 0.000 0.318 61 Y C 1.474 177.377 175.900 0.004 0.000 1.073 61 Y CA -0.361 57.660 58.100 -0.133 0.000 1.360 61 Y CB -0.795 37.599 38.460 -0.109 0.000 1.220 61 Y HN 0.982 nan 8.280 nan 0.000 0.536 62 G N 0.302 109.210 108.800 0.180 0.000 2.660 62 G HA2 -0.388 3.572 3.960 0.000 0.000 0.321 62 G HA3 -0.388 3.572 3.960 0.000 0.000 0.321 62 G C 1.115 176.268 174.900 0.423 0.000 1.246 62 G CA 0.530 45.840 45.100 0.351 0.000 1.000 62 G HN 0.424 nan 8.290 nan 0.000 0.550 63 c N 1.139 119.908 118.600 0.282 0.000 2.573 63 c HA 0.245 4.815 4.570 0.000 0.000 0.273 63 c C 2.136 176.362 174.090 0.227 0.000 1.346 63 c CA 0.863 57.345 56.329 0.254 0.000 1.702 63 c CB -1.857 40.754 42.510 0.169 0.000 1.751 63 c HN 0.558 nan 8.230 nan 0.000 0.583 64 N N 0.440 119.274 118.700 0.224 0.000 2.236 64 N HA 0.376 5.116 4.740 0.000 0.000 0.196 64 N C 0.577 176.198 175.510 0.185 0.000 1.114 64 N CA 0.819 53.973 53.050 0.174 0.000 0.859 64 N CB 0.458 39.027 38.487 0.135 0.000 0.982 64 N HN 0.538 nan 8.380 nan 0.000 0.493 65 G N -1.855 107.065 108.800 0.200 0.000 2.381 65 G HA2 0.399 4.360 3.960 0.000 0.000 0.672 65 G HA3 0.399 4.360 3.960 0.000 0.000 0.672 65 G C -0.584 173.935 174.900 -0.635 0.000 1.324 65 G CA -0.637 44.473 45.100 0.016 0.000 0.975 65 G HN 0.431 nan 8.290 nan 0.000 0.593 66 G N -1.819 106.197 108.800 -1.307 0.000 2.428 66 G HA2 0.690 4.650 3.960 0.000 0.000 0.304 66 G HA3 0.690 4.650 3.960 0.000 0.000 0.304 66 G C -2.091 171.714 174.900 -1.825 0.000 1.303 66 G CA -0.458 43.248 45.100 -2.323 0.000 0.825 66 G HN 1.243 nan 8.290 nan 0.000 0.484 67 Y N -0.215 119.436 120.300 -1.082 0.000 2.350 67 Y HA 0.481 5.031 4.550 0.001 0.000 0.338 67 Y C -1.756 173.791 175.900 -0.587 0.000 0.961 67 Y CA -2.002 55.605 58.100 -0.822 0.000 1.100 67 Y CB 2.670 40.203 38.460 -1.545 0.000 1.179 67 Y HN 0.267 nan 8.280 nan 0.000 0.454 68 P HA -0.159 nan 4.420 nan 0.000 0.217 68 P C 1.453 178.646 177.300 -0.179 0.000 1.150 68 P CA 1.745 64.837 63.100 -0.012 0.000 0.832 68 P CB 0.080 31.873 31.700 0.155 0.000 0.787 69 W N 0.256 121.358 121.300 -0.330 0.000 2.388 69 W HA -0.061 4.600 4.660 0.001 0.000 0.294 69 W C 1.667 177.980 176.519 -0.343 0.000 1.212 69 W CA 1.464 58.411 57.345 -0.663 0.000 1.271 69 W CB -2.121 26.436 29.460 -1.505 0.000 1.126 69 W HN 0.055 nan 8.180 nan 0.000 0.535 70 S N 1.599 116.764 115.700 -0.890 0.000 2.387 70 S HA 0.078 4.549 4.470 0.000 0.000 0.226 70 S C 2.217 176.636 174.600 -0.301 0.000 1.026 70 S CA 1.217 59.044 58.200 -0.621 0.000 0.972 70 S CB -0.926 61.704 63.200 -0.949 0.000 0.814 70 S HN 0.236 nan 8.310 nan 0.000 0.477 71 A N 1.945 124.637 122.820 -0.213 0.000 1.933 71 A HA 0.190 4.511 4.320 0.000 0.000 0.218 71 A C 2.277 179.813 177.584 -0.081 0.000 1.175 71 A CA 1.232 53.255 52.037 -0.023 0.000 0.628 71 A CB -0.826 18.270 19.000 0.160 0.000 0.814 71 A HN 0.537 nan 8.150 nan 0.000 0.444 72 L N -0.399 120.762 121.223 -0.102 0.000 2.217 72 L HA -0.176 4.164 4.340 0.000 0.000 0.211 72 L C 2.879 179.683 176.870 -0.110 0.000 1.107 72 L CA 1.309 56.094 54.840 -0.091 0.000 0.783 72 L CB -0.356 41.671 42.059 -0.054 0.000 0.919 72 L HN 0.602 nan 8.230 nan 0.000 0.442 73 Q N 0.793 120.522 119.800 -0.118 0.000 2.046 73 Q HA -0.232 4.108 4.340 0.000 0.000 0.200 73 Q C 2.297 178.193 176.000 -0.174 0.000 0.975 73 Q CA 1.645 57.373 55.803 -0.125 0.000 0.836 73 Q CB -0.377 28.304 28.738 -0.096 0.000 0.896 73 Q HN 0.415 nan 8.270 nan 0.000 0.428 74 L N 0.984 122.113 121.223 -0.158 0.000 1.990 74 L HA -0.194 4.147 4.340 0.000 0.000 0.213 74 L C 2.484 179.252 176.870 -0.171 0.000 1.072 74 L CA 1.802 56.549 54.840 -0.154 0.000 0.755 74 L CB -0.803 41.229 42.059 -0.044 0.000 0.889 74 L HN 0.104 nan 8.230 nan 0.000 0.432 75 V N -0.118 119.703 119.914 -0.156 0.000 2.490 75 V HA -0.265 3.855 4.120 0.000 0.000 0.250 75 V C 2.675 178.621 176.094 -0.247 0.000 1.061 75 V CA 1.534 63.713 62.300 -0.201 0.000 1.064 75 V CB -1.382 30.319 31.823 -0.204 0.000 0.670 75 V HN 0.621 nan 8.190 nan 0.000 0.461 76 A N -1.101 121.590 122.820 -0.216 0.000 2.119 76 A HA -0.152 4.168 4.320 0.000 0.000 0.217 76 A C 2.130 179.569 177.584 -0.241 0.000 1.153 76 A CA 1.368 53.279 52.037 -0.210 0.000 0.692 76 A CB -0.167 18.738 19.000 -0.158 0.000 0.799 76 A HN 0.639 nan 8.150 nan 0.000 0.458 77 Q N -1.892 117.723 119.800 -0.309 0.000 2.240 77 Q HA 0.076 4.417 4.340 0.000 0.000 0.194 77 Q C 1.137 176.958 176.000 -0.297 0.000 0.982 77 Q CA 1.050 56.615 55.803 -0.397 0.000 0.842 77 Q CB -0.081 28.220 28.738 -0.729 0.000 0.941 77 Q HN 0.701 nan 8.270 nan 0.000 0.516 78 Y N 0.128 120.332 120.300 -0.160 0.000 2.466 78 Y HA 0.336 4.887 4.550 0.000 0.000 0.272 78 Y C 1.130 176.843 175.900 -0.312 0.000 1.169 78 Y CA 0.264 58.273 58.100 -0.152 0.000 1.285 78 Y CB -0.100 38.320 38.460 -0.067 0.000 1.078 78 Y HN 0.246 nan 8.280 nan 0.000 0.523 79 G N 1.179 109.766 108.800 -0.355 0.000 2.698 79 G HA2 -0.261 3.699 3.960 0.000 0.000 0.233 79 G HA3 -0.261 3.699 3.960 0.000 0.000 0.233 79 G C -0.797 173.916 174.900 -0.311 0.000 1.352 79 G CA -0.130 44.618 45.100 -0.587 0.000 0.879 79 G HN 0.342 nan 8.290 nan 0.000 0.567 80 I N -1.102 119.278 120.570 -0.318 0.000 2.918 80 I HA 0.607 4.777 4.170 0.000 0.000 0.301 80 I C -0.203 175.793 176.117 -0.202 0.000 1.312 80 I CA -1.069 60.095 61.300 -0.227 0.000 1.007 80 I CB 1.951 39.806 38.000 -0.242 0.000 1.281 80 I HN 0.821 nan 8.210 nan 0.000 0.440 81 H N 3.735 122.836 119.070 0.051 0.000 2.495 81 H HA 0.403 4.959 4.556 0.000 0.000 0.350 81 H C -1.145 174.307 175.328 0.207 0.000 1.202 81 H CA -0.003 56.096 56.048 0.085 0.000 1.322 81 H CB 0.912 30.792 29.762 0.197 0.000 1.544 81 H HN 0.330 nan 8.280 nan 0.000 0.565 82 Y N 0.493 121.040 120.300 0.411 0.000 2.426 82 Y HA -0.034 4.516 4.550 0.000 0.000 0.344 82 Y C 1.984 177.976 175.900 0.154 0.000 1.256 82 Y CA 0.016 58.250 58.100 0.223 0.000 1.451 82 Y CB 0.367 38.893 38.460 0.110 0.000 1.342 82 Y HN 0.589 nan 8.280 nan 0.000 0.600 83 R N 0.994 121.629 120.500 0.224 0.000 2.115 83 R HA -0.171 4.170 4.340 0.000 0.000 0.230 83 R C 1.627 178.004 176.300 0.128 0.000 1.111 83 R CA 1.463 57.634 56.100 0.119 0.000 0.976 83 R CB -0.154 30.159 30.300 0.022 0.000 0.870 83 R HN 0.805 nan 8.270 nan 0.000 0.445 84 N N -1.158 117.612 118.700 0.117 0.000 2.270 84 N HA -0.096 4.644 4.740 0.000 0.000 0.181 84 N C 0.890 176.462 175.510 0.104 0.000 1.016 84 N CA 1.386 54.484 53.050 0.079 0.000 0.870 84 N CB 0.204 38.701 38.487 0.017 0.000 0.979 84 N HN 0.190 nan 8.380 nan 0.000 0.431 85 T N -0.726 113.930 114.554 0.169 0.000 2.851 85 T HA -0.108 4.242 4.350 0.000 0.000 0.262 85 T C 0.116 174.857 174.700 0.070 0.000 1.043 85 T CA 0.958 63.118 62.100 0.101 0.000 1.140 85 T CB -0.038 68.901 68.868 0.118 0.000 0.872 85 T HN 0.172 nan 8.240 nan 0.000 0.446 86 Y N 3.319 123.620 120.300 0.002 0.000 2.748 86 Y HA 0.344 4.894 4.550 -0.000 0.000 0.359 86 Y C -2.651 173.262 175.900 0.021 0.000 1.030 86 Y CA -4.058 54.028 58.100 -0.023 0.000 1.169 86 Y CB 0.669 39.120 38.460 -0.014 0.000 1.127 86 Y HN 0.035 nan 8.280 nan 0.000 0.644 87 P HA -0.053 nan 4.420 nan 0.000 0.271 87 P C -0.873 176.545 177.300 0.196 0.000 1.238 87 P CA 0.086 63.291 63.100 0.175 0.000 0.794 87 P CB 1.222 32.993 31.700 0.119 0.000 0.959 88 Y N 0.314 120.633 120.300 0.032 0.000 2.327 88 Y HA 0.163 4.714 4.550 0.001 0.000 0.336 88 Y C 1.301 177.233 175.900 0.054 0.000 1.035 88 Y CA 0.197 58.310 58.100 0.020 0.000 1.165 88 Y CB 0.874 39.352 38.460 0.030 0.000 1.181 88 Y HN 0.396 nan 8.280 nan 0.000 0.494 89 E N 3.179 123.106 120.200 -0.454 0.000 2.447 89 E HA 0.186 4.536 4.350 0.000 0.000 0.204 89 E C 1.165 177.433 176.600 -0.553 0.000 0.977 89 E CA 0.424 56.605 56.400 -0.366 0.000 0.950 89 E CB 0.488 30.088 29.700 -0.166 0.000 0.975 89 E HN 1.067 nan 8.360 nan 0.000 0.496 90 G N 1.750 109.889 108.800 -1.102 0.000 2.147 90 G HA2 -0.244 3.716 3.960 0.000 0.000 0.244 90 G HA3 -0.244 3.716 3.960 0.000 0.000 0.244 90 G C -0.175 174.590 174.900 -0.225 0.000 1.005 90 G CA 0.463 45.167 45.100 -0.660 0.000 0.713 90 G HN 0.265 nan 8.290 nan 0.000 0.515 91 V N -0.691 119.107 119.914 -0.193 0.000 3.048 91 V HA 0.687 4.807 4.120 0.000 0.000 0.303 91 V C -0.391 175.695 176.094 -0.014 0.000 1.214 91 V CA -0.341 61.928 62.300 -0.052 0.000 0.984 91 V CB 2.034 33.833 31.823 -0.039 0.000 1.054 91 V HN 0.520 nan 8.190 nan 0.000 0.430 92 Q N 5.917 125.747 119.800 0.050 0.000 2.296 92 Q HA 0.482 4.822 4.340 0.000 0.000 0.257 92 Q C -0.389 175.667 176.000 0.095 0.000 0.942 92 Q CA -0.582 55.271 55.803 0.083 0.000 0.939 92 Q CB 0.963 29.776 28.738 0.126 0.000 1.198 92 Q HN 0.710 nan 8.270 nan 0.000 0.429 93 R N 2.202 122.764 120.500 0.103 0.000 2.884 93 R HA 0.324 4.664 4.340 0.000 0.000 0.199 93 R C -0.353 176.076 176.300 0.215 0.000 1.508 93 R CA -0.376 55.819 56.100 0.158 0.000 0.952 93 R CB -0.402 29.960 30.300 0.103 0.000 2.325 93 R HN 0.633 nan 8.270 nan 0.000 0.514 94 Y N -1.614 118.732 120.300 0.077 0.000 2.453 94 Y HA 0.445 4.995 4.550 0.000 0.000 0.326 94 Y C 0.135 176.105 175.900 0.116 0.000 1.186 94 Y CA -2.064 56.083 58.100 0.077 0.000 1.200 94 Y CB 0.185 38.672 38.460 0.045 0.000 1.247 94 Y HN 0.392 nan 8.280 nan 0.000 0.482 95 c N 3.594 122.283 118.600 0.149 0.000 2.648 95 c HA 0.278 4.848 4.570 0.000 0.000 0.406 95 c C 0.946 175.040 174.090 0.007 0.000 1.406 95 c CA -0.247 56.145 56.329 0.105 0.000 1.610 95 c CB -1.420 41.162 42.510 0.119 0.000 2.451 95 c HN 0.979 nan 8.230 nan 0.000 0.608 96 R N 3.641 124.120 120.500 -0.036 0.000 2.613 96 R HA 0.097 4.438 4.340 0.000 0.000 0.361 96 R C 1.831 178.072 176.300 -0.098 0.000 1.072 96 R CA -0.095 55.864 56.100 -0.234 0.000 1.089 96 R CB 0.278 30.203 30.300 -0.625 0.000 1.343 96 R HN 0.757 nan 8.270 nan 0.000 0.571 97 S N 1.423 117.222 115.700 0.166 0.000 2.365 97 S HA -0.246 4.225 4.470 0.000 0.000 0.225 97 S C 1.862 176.599 174.600 0.229 0.000 1.039 97 S CA 1.415 59.801 58.200 0.311 0.000 1.033 97 S CB -0.132 63.209 63.200 0.235 0.000 0.887 97 S HN 0.410 nan 8.310 nan 0.000 0.447 98 R N 1.269 121.818 120.500 0.082 0.000 2.081 98 R HA -0.106 4.234 4.340 0.000 0.000 0.235 98 R C 2.113 178.422 176.300 0.016 0.000 1.131 98 R CA 1.524 57.652 56.100 0.046 0.000 0.960 98 R CB -0.183 30.122 30.300 0.009 0.000 0.856 98 R HN 0.511 nan 8.270 nan 0.000 0.436 99 E N 0.293 120.474 120.200 -0.033 0.000 2.077 99 E HA -0.170 4.180 4.350 0.000 0.000 0.193 99 E C 1.718 178.248 176.600 -0.118 0.000 0.989 99 E CA 1.023 57.379 56.400 -0.073 0.000 0.800 99 E CB 0.067 29.703 29.700 -0.108 0.000 0.746 99 E HN 0.204 nan 8.360 nan 0.000 0.452 100 K N 0.339 120.614 120.400 -0.209 0.000 2.442 100 K HA 0.020 4.341 4.320 0.000 0.000 0.198 100 K C 1.063 177.572 176.600 -0.150 0.000 1.042 100 K CA 0.855 56.941 56.287 -0.334 0.000 0.958 100 K CB 0.190 32.211 32.500 -0.799 0.000 0.766 100 K HN 0.253 nan 8.250 nan 0.000 0.474 101 G N 1.687 110.502 108.800 0.025 0.000 2.472 101 G HA2 -0.176 3.785 3.960 0.000 0.000 0.205 101 G HA3 -0.176 3.785 3.960 0.000 0.000 0.205 101 G C -2.797 172.224 174.900 0.203 0.000 1.270 101 G CA -0.689 44.466 45.100 0.093 0.000 0.974 101 G HN 0.027 nan 8.290 nan 0.000 0.542 102 P HA 0.405 nan 4.420 nan 0.000 0.271 102 P C -0.268 176.932 177.300 -0.166 0.000 1.216 102 P CA -0.043 62.986 63.100 -0.118 0.000 0.771 102 P CB 0.248 31.830 31.700 -0.196 0.000 0.864 103 Y N 0.959 121.123 120.300 -0.226 0.000 2.578 103 Y HA 0.322 4.872 4.550 0.000 0.000 0.339 103 Y C 1.464 177.184 175.900 -0.300 0.000 1.231 103 Y CA -0.617 57.206 58.100 -0.462 0.000 1.461 103 Y CB -0.608 37.637 38.460 -0.358 0.000 1.323 103 Y HN 0.495 nan 8.280 nan 0.000 0.590 104 A N 3.171 125.898 122.820 -0.154 0.000 1.897 104 A HA 0.441 4.761 4.320 0.000 0.000 0.215 104 A C 1.071 178.627 177.584 -0.048 0.000 1.181 104 A CA 1.226 53.073 52.037 -0.317 0.000 0.620 104 A CB -0.704 17.706 19.000 -0.983 0.000 0.821 104 A HN 1.359 nan 8.150 nan 0.000 0.443 105 A N -1.618 121.178 122.820 -0.041 0.000 2.606 105 A HA 0.696 5.017 4.320 0.000 0.000 0.293 105 A C -0.723 176.668 177.584 -0.321 0.000 1.082 105 A CA -0.556 51.419 52.037 -0.103 0.000 0.685 105 A CB 1.122 19.959 19.000 -0.272 0.000 1.284 105 A HN 0.181 nan 8.150 nan 0.000 0.408 106 K N 0.456 120.659 120.400 -0.328 0.000 2.501 106 K HA 0.622 4.943 4.320 0.000 0.000 0.252 106 K C -0.534 175.903 176.600 -0.271 0.000 0.934 106 K CA -0.274 55.732 56.287 -0.468 0.000 0.797 106 K CB 1.994 34.062 32.500 -0.720 0.000 1.270 106 K HN 0.961 nan 8.250 nan 0.000 0.431 107 T N -0.596 113.809 114.554 -0.248 0.000 2.881 107 T HA 0.261 4.611 4.350 0.000 0.000 0.278 107 T C 0.349 174.968 174.700 -0.135 0.000 0.982 107 T CA -0.616 61.387 62.100 -0.162 0.000 0.989 107 T CB 0.949 69.730 68.868 -0.146 0.000 1.058 107 T HN 0.418 nan 8.240 nan 0.000 0.529 108 D N -0.143 120.204 120.400 -0.088 0.000 2.346 108 D HA 0.354 4.994 4.640 0.000 0.000 0.206 108 D C 1.081 177.341 176.300 -0.067 0.000 1.001 108 D CA 0.761 54.720 54.000 -0.069 0.000 0.871 108 D CB 0.356 41.133 40.800 -0.039 0.000 0.943 108 D HN 0.901 nan 8.370 nan 0.000 0.518 109 G N -0.902 107.857 108.800 -0.069 0.000 2.335 109 G HA2 0.386 4.346 3.960 0.000 0.000 0.291 109 G HA3 0.386 4.346 3.960 0.000 0.000 0.291 109 G C -2.016 172.843 174.900 -0.067 0.000 1.261 109 G CA -0.068 44.991 45.100 -0.068 0.000 0.871 109 G HN 0.181 nan 8.290 nan 0.000 0.491 110 V N -0.364 119.505 119.914 -0.074 0.000 2.969 110 V HA 0.895 5.015 4.120 0.000 0.000 0.304 110 V C -1.135 174.880 176.094 -0.133 0.000 1.192 110 V CA -0.728 61.517 62.300 -0.091 0.000 0.962 110 V CB 1.980 33.776 31.823 -0.045 0.000 1.045 110 V HN 1.036 nan 8.190 nan 0.000 0.428 111 R N 3.247 123.546 120.500 -0.334 0.000 2.888 111 R HA 0.615 4.955 4.340 0.000 0.000 0.266 111 R C -1.284 174.816 176.300 -0.334 0.000 1.020 111 R CA -0.751 55.117 56.100 -0.386 0.000 0.963 111 R CB 2.352 32.302 30.300 -0.584 0.000 1.197 111 R HN 0.822 nan 8.270 nan 0.000 0.481 112 Q N 1.338 121.017 119.800 -0.201 0.000 2.312 112 Q HA 0.380 4.720 4.340 0.000 0.000 0.263 112 Q C -1.073 174.791 176.000 -0.227 0.000 0.995 112 Q CA -0.722 54.862 55.803 -0.365 0.000 0.853 112 Q CB 1.951 30.478 28.738 -0.352 0.000 1.300 112 Q HN 0.352 nan 8.270 nan 0.000 0.448 113 V N 3.770 123.560 119.914 -0.205 0.000 2.686 113 V HA 0.042 4.162 4.120 0.000 0.000 0.295 113 V C 0.289 176.297 176.094 -0.144 0.000 1.055 113 V CA -0.288 61.988 62.300 -0.041 0.000 1.050 113 V CB 1.312 33.136 31.823 0.003 0.000 0.984 113 V HN 0.830 nan 8.190 nan 0.000 0.482 114 Q N 6.472 126.216 119.800 -0.094 0.000 2.263 114 Q HA 0.076 4.416 4.340 0.000 0.000 0.289 114 Q C -2.136 173.775 176.000 -0.150 0.000 1.061 114 Q CA -1.091 54.646 55.803 -0.110 0.000 0.927 114 Q CB 0.871 29.561 28.738 -0.079 0.000 1.154 114 Q HN 0.516 nan 8.270 nan 0.000 0.378 115 P HA -0.069 nan 4.420 nan 0.000 0.274 115 P C -0.998 176.177 177.300 -0.208 0.000 1.246 115 P CA 0.007 62.901 63.100 -0.344 0.000 0.795 115 P CB 0.280 31.660 31.700 -0.534 0.000 1.006 116 Y N -2.251 118.073 120.300 0.040 0.000 3.225 116 Y HA -0.211 4.339 4.550 0.000 0.000 0.211 116 Y C 0.411 176.289 175.900 -0.037 0.000 1.223 116 Y CA 0.692 58.819 58.100 0.044 0.000 1.284 116 Y CB -2.827 35.584 38.460 -0.081 0.000 1.367 116 Y HN 0.420 nan 8.280 nan 0.000 0.566 117 N N 0.312 118.962 118.700 -0.083 0.000 2.594 117 N HA 0.168 4.908 4.740 0.000 0.000 0.280 117 N C 0.686 175.903 175.510 -0.489 0.000 1.156 117 N CA -0.193 52.733 53.050 -0.207 0.000 0.831 117 N CB 1.076 39.483 38.487 -0.134 0.000 1.379 117 N HN 0.465 nan 8.380 nan 0.000 0.536 118 Q N 2.333 121.735 119.800 -0.663 0.000 2.096 118 Q HA -0.082 4.258 4.340 0.000 0.000 0.204 118 Q C 1.358 177.103 176.000 -0.425 0.000 0.982 118 Q CA 2.311 57.621 55.803 -0.821 0.000 0.850 118 Q CB -0.125 28.323 28.738 -0.483 0.000 0.901 118 Q HN 0.743 nan 8.270 nan 0.000 0.422 119 G N 0.024 108.659 108.800 -0.275 0.000 2.408 119 G HA2 -0.203 3.757 3.960 0.000 0.000 0.217 119 G HA3 -0.203 3.757 3.960 0.000 0.000 0.217 119 G C 1.432 176.251 174.900 -0.135 0.000 1.150 119 G CA 0.722 45.709 45.100 -0.188 0.000 0.776 119 G HN 0.492 nan 8.290 nan 0.000 0.542 120 A N 0.198 122.930 122.820 -0.146 0.000 1.969 120 A HA 0.130 4.451 4.320 0.000 0.000 0.218 120 A C 2.298 179.862 177.584 -0.034 0.000 1.169 120 A CA 1.514 53.503 52.037 -0.079 0.000 0.635 120 A CB -0.302 18.640 19.000 -0.096 0.000 0.810 120 A HN 0.400 nan 8.150 nan 0.000 0.445 121 L N -0.313 120.835 121.223 -0.125 0.000 2.072 121 L HA 0.007 4.347 4.340 0.000 0.000 0.205 121 L C 2.220 179.065 176.870 -0.042 0.000 1.079 121 L CA 1.496 56.288 54.840 -0.079 0.000 0.752 121 L CB -0.488 41.486 42.059 -0.141 0.000 0.906 121 L HN 0.383 nan 8.230 nan 0.000 0.436 122 L N -1.803 119.339 121.223 -0.135 0.000 2.083 122 L HA -0.247 4.093 4.340 0.000 0.000 0.209 122 L C 2.501 179.358 176.870 -0.021 0.000 1.083 122 L CA 1.495 56.199 54.840 -0.227 0.000 0.752 122 L CB -0.845 40.867 42.059 -0.577 0.000 0.899 122 L HN 0.333 nan 8.230 nan 0.000 0.433 123 Y N 0.672 120.916 120.300 -0.094 0.000 2.145 123 Y HA -0.276 4.274 4.550 0.000 0.000 0.286 123 Y C 2.788 178.683 175.900 -0.008 0.000 1.145 123 Y CA 1.877 59.958 58.100 -0.031 0.000 1.148 123 Y CB -0.135 38.291 38.460 -0.056 0.000 0.981 123 Y HN 0.067 nan 8.280 nan 0.000 0.507 124 S N 0.509 116.220 115.700 0.017 0.000 2.368 124 S HA -0.175 4.295 4.470 0.000 0.000 0.225 124 S C 2.017 176.549 174.600 -0.112 0.000 1.030 124 S CA 1.646 59.750 58.200 -0.160 0.000 0.999 124 S CB -0.525 62.572 63.200 -0.172 0.000 0.844 124 S HN 0.496 nan 8.310 nan 0.000 0.459 125 I N 1.823 122.430 120.570 0.062 0.000 2.361 125 I HA -0.190 3.980 4.170 0.000 0.000 0.251 125 I C 2.463 178.784 176.117 0.341 0.000 1.133 125 I CA 0.984 62.424 61.300 0.233 0.000 1.413 125 I CB -0.406 37.805 38.000 0.350 0.000 1.073 125 I HN 0.257 nan 8.210 nan 0.000 0.424 126 A N 0.409 123.354 122.820 0.208 0.000 2.168 126 A HA -0.091 4.229 4.320 0.000 0.000 0.215 126 A C 1.920 179.598 177.584 0.156 0.000 1.152 126 A CA 1.162 53.274 52.037 0.125 0.000 0.716 126 A CB -0.376 18.647 19.000 0.038 0.000 0.794 126 A HN 0.423 nan 8.150 nan 0.000 0.465 127 N N -0.704 118.054 118.700 0.097 0.000 2.454 127 N HA 0.062 4.802 4.740 0.000 0.000 0.177 127 N C 0.411 175.942 175.510 0.036 0.000 1.049 127 N CA 0.944 54.026 53.050 0.053 0.000 0.887 127 N CB 0.288 38.661 38.487 -0.189 0.000 1.095 127 N HN 0.866 nan 8.380 nan 0.000 0.446 128 Q N -0.808 118.931 119.800 -0.101 0.000 2.776 128 Q HA 0.408 4.748 4.340 0.000 0.000 0.289 128 Q C -3.368 172.396 176.000 -0.393 0.000 0.912 128 Q CA -1.451 53.996 55.803 -0.594 0.000 0.789 128 Q CB 1.524 30.011 28.738 -0.419 0.000 1.498 128 Q HN -0.231 nan 8.270 nan 0.000 0.408 129 P HA 0.172 nan 4.420 nan 0.000 0.269 129 P C -1.021 176.267 177.300 -0.019 0.000 1.215 129 P CA -0.094 62.923 63.100 -0.138 0.000 0.780 129 P CB 0.713 32.332 31.700 -0.135 0.000 0.898 130 V N 1.421 121.384 119.914 0.081 0.000 2.789 130 V HA 0.347 4.467 4.120 0.000 0.000 0.311 130 V C 0.097 176.281 176.094 0.150 0.000 1.073 130 V CA -0.667 61.715 62.300 0.136 0.000 0.921 130 V CB 2.022 33.928 31.823 0.138 0.000 1.009 130 V HN 0.466 nan 8.190 nan 0.000 0.426 131 S N 2.661 118.472 115.700 0.186 0.000 2.505 131 S HA 0.604 5.074 4.470 0.000 0.000 0.276 131 S C -0.641 174.066 174.600 0.178 0.000 1.274 131 S CA -0.136 58.169 58.200 0.176 0.000 1.053 131 S CB 0.671 64.008 63.200 0.229 0.000 0.919 131 S HN 0.584 nan 8.310 nan 0.000 0.490 132 V N 5.301 125.294 119.914 0.132 0.000 3.007 132 V HA 0.692 4.813 4.120 0.000 0.000 0.311 132 V C -0.568 175.575 176.094 0.083 0.000 1.120 132 V CA -0.549 61.822 62.300 0.119 0.000 0.980 132 V CB 2.474 34.372 31.823 0.124 0.000 1.033 132 V HN 0.885 nan 8.190 nan 0.000 0.429 133 V N 3.339 123.303 119.914 0.083 0.000 2.815 133 V HA 0.974 5.094 4.120 0.000 0.000 0.314 133 V C -0.962 175.147 176.094 0.025 0.000 1.064 133 V CA -0.710 61.622 62.300 0.053 0.000 0.952 133 V CB 1.586 33.468 31.823 0.097 0.000 1.020 133 V HN 1.044 nan 8.190 nan 0.000 0.439 134 L N -0.347 120.866 121.223 -0.017 0.000 2.765 134 L HA 0.601 4.941 4.340 0.000 0.000 0.263 134 L C -0.685 176.114 176.870 -0.118 0.000 1.068 134 L CA -0.843 53.956 54.840 -0.068 0.000 0.903 134 L CB 1.848 43.838 42.059 -0.115 0.000 1.512 134 L HN 0.868 nan 8.230 nan 0.000 0.404 135 Q N 0.570 120.274 119.800 -0.159 0.000 2.349 135 Q HA 0.688 5.028 4.340 0.000 0.000 0.254 135 Q C -0.175 175.598 176.000 -0.378 0.000 0.980 135 Q CA 0.203 55.910 55.803 -0.160 0.000 0.924 135 Q CB 1.648 30.343 28.738 -0.073 0.000 1.209 135 Q HN 0.959 nan 8.270 nan 0.000 0.445 136 A N 3.485 126.079 122.820 -0.377 0.000 2.390 136 A HA 0.316 4.637 4.320 0.000 0.000 0.232 136 A C 1.430 179.012 177.584 -0.004 0.000 1.233 136 A CA 0.623 52.342 52.037 -0.529 0.000 0.907 136 A CB 0.295 18.923 19.000 -0.620 0.000 0.967 136 A HN 0.787 nan 8.150 nan 0.000 0.512 137 A N 0.145 122.971 122.820 0.010 0.000 2.119 137 A HA 0.364 4.684 4.320 0.000 0.000 0.217 137 A C 1.482 179.135 177.584 0.115 0.000 1.153 137 A CA 0.889 52.969 52.037 0.071 0.000 0.692 137 A CB -0.710 18.317 19.000 0.045 0.000 0.799 137 A HN 0.689 nan 8.150 nan 0.000 0.458 138 G N -0.858 108.034 108.800 0.154 0.000 2.467 138 G HA2 0.316 4.277 3.960 0.000 0.000 0.257 138 G HA3 0.316 4.277 3.960 0.000 0.000 0.257 138 G C 0.698 175.754 174.900 0.260 0.000 1.227 138 G CA 0.116 45.334 45.100 0.198 0.000 0.835 138 G HN 0.405 nan 8.290 nan 0.000 0.556 139 K N 0.412 120.936 120.400 0.206 0.000 2.097 139 K HA -0.117 4.203 4.320 0.000 0.000 0.206 139 K C 1.463 178.215 176.600 0.254 0.000 1.049 139 K CA 1.702 58.105 56.287 0.192 0.000 0.933 139 K CB -0.101 32.480 32.500 0.134 0.000 0.717 139 K HN 0.584 nan 8.250 nan 0.000 0.442 140 D N -0.016 120.569 120.400 0.308 0.000 2.144 140 D HA -0.178 4.462 4.640 0.000 0.000 0.199 140 D C 1.763 178.331 176.300 0.446 0.000 0.984 140 D CA 1.103 55.342 54.000 0.398 0.000 0.834 140 D CB -0.133 40.947 40.800 0.467 0.000 0.955 140 D HN 0.241 nan 8.370 nan 0.000 0.465 141 F N 1.791 121.914 119.950 0.288 0.000 2.163 141 F HA -0.106 4.421 4.527 0.000 0.000 0.297 141 F C 2.513 178.556 175.800 0.406 0.000 1.094 141 F CA 1.172 59.217 58.000 0.074 0.000 1.290 141 F CB -0.016 39.030 39.000 0.076 0.000 1.017 141 F HN -0.169 nan 8.300 nan 0.000 0.483 142 Q N -0.060 120.054 119.800 0.523 0.000 2.167 142 Q HA -0.101 4.239 4.340 0.000 0.000 0.202 142 Q C 1.759 178.020 176.000 0.435 0.000 0.970 142 Q CA 1.248 57.349 55.803 0.495 0.000 0.855 142 Q CB -0.116 28.769 28.738 0.245 0.000 0.911 142 Q HN 0.448 nan 8.270 nan 0.000 0.438 143 L N 0.012 121.401 121.223 0.275 0.000 2.628 143 L HA 0.123 4.463 4.340 0.000 0.000 0.229 143 L C 0.139 177.028 176.870 0.031 0.000 1.137 143 L CA -0.557 54.371 54.840 0.146 0.000 0.909 143 L CB -0.065 42.063 42.059 0.115 0.000 1.137 143 L HN 0.199 nan 8.230 nan 0.000 0.470 144 Y N 2.340 122.531 120.300 -0.180 0.000 2.632 144 Y HA -0.011 4.539 4.550 0.000 0.000 0.329 144 Y C 1.256 176.778 175.900 -0.630 0.000 1.174 144 Y CA -0.306 57.526 58.100 -0.447 0.000 1.469 144 Y CB 0.469 38.459 38.460 -0.784 0.000 1.242 144 Y HN 0.179 nan 8.280 nan 0.000 0.540 145 R N 2.942 122.830 120.500 -1.019 0.000 2.476 145 R HA 0.595 4.935 4.340 0.000 0.000 0.276 145 R C -0.016 175.729 176.300 -0.925 0.000 0.941 145 R CA 0.028 55.632 56.100 -0.826 0.000 1.088 145 R CB 0.101 30.153 30.300 -0.414 0.000 1.216 145 R HN 0.842 nan 8.270 nan 0.000 0.533 146 G N -1.457 106.471 108.800 -1.454 0.000 2.345 146 G HA2 0.452 4.412 3.960 0.000 0.000 0.310 146 G HA3 0.452 4.412 3.960 0.000 0.000 0.310 146 G C -0.364 174.323 174.900 -0.355 0.000 1.476 146 G CA 0.062 44.687 45.100 -0.793 0.000 0.978 146 G HN 0.915 nan 8.290 nan 0.000 0.656 147 G N -1.364 107.423 108.800 -0.022 0.000 2.603 147 G HA2 0.283 4.243 3.960 0.000 0.000 0.686 147 G HA3 0.283 4.243 3.960 0.000 0.000 0.686 147 G C -0.452 174.600 174.900 0.253 0.000 1.286 147 G CA -0.231 44.932 45.100 0.105 0.000 0.871 147 G HN 1.437 nan 8.290 nan 0.000 0.568 148 I N 0.905 121.578 120.570 0.172 0.000 2.347 148 I HA 0.303 4.473 4.170 0.000 0.000 0.294 148 I C 0.533 176.798 176.117 0.247 0.000 1.090 148 I CA -0.289 61.120 61.300 0.183 0.000 1.314 148 I CB 0.438 38.526 38.000 0.147 0.000 1.423 148 I HN 0.453 nan 8.210 nan 0.000 0.503 149 F N 7.969 127.971 119.950 0.087 0.000 2.504 149 F HA 0.189 4.716 4.527 0.001 0.000 0.369 149 F C 1.020 176.867 175.800 0.079 0.000 1.082 149 F CA -0.182 57.856 58.000 0.063 0.000 1.216 149 F CB 0.945 39.867 39.000 -0.131 0.000 1.108 149 F HN 0.307 nan 8.300 nan 0.000 0.554 150 V N 3.215 122.850 119.914 -0.465 0.000 3.605 150 V HA 0.705 4.825 4.120 0.000 0.000 0.284 150 V C 0.775 176.550 176.094 -0.531 0.000 1.386 150 V CA 0.534 62.630 62.300 -0.341 0.000 1.053 150 V CB -0.412 31.315 31.823 -0.160 0.000 0.857 150 V HN 1.341 nan 8.190 nan 0.000 0.436 151 G N 1.225 109.322 108.800 -1.172 0.000 2.342 151 G HA2 0.012 3.973 3.960 0.000 0.000 0.220 151 G HA3 0.012 3.973 3.960 0.000 0.000 0.220 151 G C -2.918 171.742 174.900 -0.400 0.000 1.243 151 G CA -0.302 44.358 45.100 -0.734 0.000 1.083 151 G HN 0.488 nan 8.290 nan 0.000 0.500 152 P HA 0.550 nan 4.420 nan 0.000 0.274 152 P C 0.106 177.450 177.300 0.073 0.000 1.231 152 P CA 0.703 63.785 63.100 -0.031 0.000 0.790 152 P CB 0.982 32.689 31.700 0.012 0.000 0.951 153 c N -1.135 117.502 118.600 0.062 0.000 3.275 153 c HA 0.803 5.373 4.570 0.000 0.000 0.345 153 c C 0.321 174.433 174.090 0.037 0.000 1.257 153 c CA -0.405 55.987 56.329 0.107 0.000 1.203 153 c CB 1.362 43.998 42.510 0.210 0.000 1.492 153 c HN 0.714 nan 8.230 nan 0.000 0.484 154 G N 0.488 109.298 108.800 0.017 0.000 2.702 154 G HA2 0.598 4.558 3.960 0.000 0.000 0.254 154 G HA3 0.598 4.558 3.960 0.000 0.000 0.254 154 G C -0.096 174.771 174.900 -0.055 0.000 1.380 154 G CA -0.070 45.011 45.100 -0.031 0.000 1.042 154 G HN 1.197 nan 8.290 nan 0.000 0.557 155 N N -1.384 117.250 118.700 -0.110 0.000 2.338 155 N HA 0.163 4.903 4.740 0.000 0.000 0.251 155 N C -0.290 175.180 175.510 -0.065 0.000 1.199 155 N CA -0.337 52.644 53.050 -0.114 0.000 0.879 155 N CB 0.863 39.194 38.487 -0.261 0.000 1.159 155 N HN 0.242 nan 8.380 nan 0.000 0.514 156 K N 1.353 121.729 120.400 -0.040 0.000 2.307 156 K HA 0.130 4.450 4.320 0.000 0.000 0.240 156 K C 0.030 176.636 176.600 0.009 0.000 1.214 156 K CA -0.550 55.733 56.287 -0.007 0.000 1.149 156 K CB 0.264 32.762 32.500 -0.003 0.000 1.668 156 K HN 0.254 nan 8.250 nan 0.000 0.314 157 V N -0.021 119.907 119.914 0.024 0.000 2.752 157 V HA -0.027 4.093 4.120 0.000 0.000 0.306 157 V C 0.356 176.478 176.094 0.047 0.000 1.099 157 V CA 0.288 62.606 62.300 0.030 0.000 1.240 157 V CB 0.535 32.395 31.823 0.062 0.000 0.887 157 V HN 0.783 nan 8.190 nan 0.000 0.499 158 D N 0.681 121.109 120.400 0.046 0.000 2.755 158 D HA 0.166 4.806 4.640 0.000 0.000 0.293 158 D C -0.290 176.093 176.300 0.138 0.000 1.642 158 D CA 0.064 54.110 54.000 0.077 0.000 0.825 158 D CB -0.875 39.963 40.800 0.064 0.000 1.303 158 D HN 0.914 nan 8.370 nan 0.000 0.434 159 H N 0.476 119.526 119.070 -0.034 0.000 3.128 159 H HA 0.683 5.239 4.556 0.000 0.000 0.336 159 H C -1.562 173.730 175.328 -0.059 0.000 1.026 159 H CA -0.323 55.691 56.048 -0.057 0.000 1.376 159 H CB 1.643 31.306 29.762 -0.164 0.000 1.882 159 H HN 0.182 nan 8.280 nan 0.000 0.479 160 A N 4.121 126.754 122.820 -0.312 0.000 2.301 160 A HA 0.726 5.046 4.320 0.000 0.000 0.312 160 A C -0.373 176.976 177.584 -0.392 0.000 1.182 160 A CA 0.216 52.129 52.037 -0.206 0.000 0.826 160 A CB 0.235 19.214 19.000 -0.035 0.000 1.134 160 A HN 0.815 nan 8.150 nan 0.000 0.501 161 V N -1.856 117.934 119.914 -0.207 0.000 3.076 161 V HA 0.999 5.119 4.120 0.000 0.000 0.311 161 V C -0.105 175.969 176.094 -0.034 0.000 1.346 161 V CA -0.546 61.649 62.300 -0.174 0.000 1.056 161 V CB 1.152 32.888 31.823 -0.145 0.000 1.093 161 V HN 1.827 nan 8.190 nan 0.000 0.468 162 A N -0.044 122.778 122.820 0.003 0.000 2.371 162 A HA 0.973 5.293 4.320 0.000 0.000 0.311 162 A C -0.167 177.491 177.584 0.123 0.000 1.068 162 A CA -0.285 51.792 52.037 0.067 0.000 0.744 162 A CB 1.435 20.469 19.000 0.058 0.000 1.239 162 A HN 2.295 nan 8.150 nan 0.000 0.435 163 A N 1.535 124.449 122.820 0.157 0.000 2.269 163 A HA 0.521 4.842 4.320 0.000 0.000 0.302 163 A C 0.676 178.410 177.584 0.250 0.000 1.266 163 A CA 0.150 52.315 52.037 0.213 0.000 0.894 163 A CB -0.051 19.077 19.000 0.214 0.000 1.147 163 A HN 1.939 nan 8.150 nan 0.000 0.537 164 V N 0.643 120.742 119.914 0.308 0.000 3.427 164 V HA 0.661 4.781 4.120 0.000 0.000 0.305 164 V C 0.573 176.909 176.094 0.404 0.000 1.412 164 V CA 0.477 63.013 62.300 0.393 0.000 1.086 164 V CB -0.768 31.289 31.823 0.389 0.000 0.964 164 V HN 1.555 nan 8.190 nan 0.000 0.439 165 G N -0.047 108.932 108.800 0.299 0.000 2.315 165 G HA2 0.536 4.497 3.960 0.000 0.000 0.294 165 G HA3 0.536 4.497 3.960 0.000 0.000 0.294 165 G C -1.613 173.399 174.900 0.186 0.000 1.300 165 G CA -0.055 45.118 45.100 0.122 0.000 0.843 165 G HN 1.149 nan 8.290 nan 0.000 0.527 166 Y N -2.367 117.948 120.300 0.025 0.000 2.713 166 Y HA 0.860 5.410 4.550 0.000 0.000 0.335 166 Y C 0.009 175.640 175.900 -0.447 0.000 1.222 166 Y CA -0.890 57.105 58.100 -0.175 0.000 1.061 166 Y CB 0.974 39.344 38.460 -0.151 0.000 1.314 166 Y HN 1.583 nan 8.280 nan 0.000 0.453 167 G N -0.340 108.028 108.800 -0.720 0.000 2.766 167 G HA2 0.564 4.524 3.960 0.000 0.000 0.288 167 G HA3 0.564 4.524 3.960 0.000 0.000 0.288 167 G C -2.716 171.811 174.900 -0.622 0.000 1.408 167 G CA -2.021 42.533 45.100 -0.911 0.000 0.852 167 G HN 0.362 nan 8.290 nan 0.000 0.487 168 P HA -0.126 nan 4.420 nan 0.000 0.217 168 P C 0.859 178.064 177.300 -0.159 0.000 1.148 168 P CA 1.675 64.606 63.100 -0.282 0.000 0.834 168 P CB 0.185 31.762 31.700 -0.206 0.000 0.783 169 N N -2.935 115.697 118.700 -0.114 0.000 2.194 169 N HA 0.031 4.771 4.740 0.000 0.000 0.231 169 N C -0.167 175.428 175.510 0.143 0.000 1.247 169 N CA -0.590 52.483 53.050 0.038 0.000 0.884 169 N CB -0.127 38.434 38.487 0.123 0.000 1.146 169 N HN 0.243 nan 8.380 nan 0.000 0.516 170 Y N -1.793 118.561 120.300 0.091 0.000 2.670 170 Y HA 0.708 5.259 4.550 0.000 0.000 0.334 170 Y C -1.618 174.384 175.900 0.171 0.000 1.185 170 Y CA -1.553 56.624 58.100 0.129 0.000 1.053 170 Y CB 1.009 39.550 38.460 0.134 0.000 1.298 170 Y HN -0.195 nan 8.280 nan 0.000 0.459 171 I N 2.796 123.585 120.570 0.365 0.000 2.466 171 I HA 0.308 4.478 4.170 0.000 0.000 0.289 171 I C -1.336 175.049 176.117 0.447 0.000 1.026 171 I CA -0.967 60.535 61.300 0.336 0.000 1.078 171 I CB 1.986 40.153 38.000 0.278 0.000 1.249 171 I HN 0.613 nan 8.210 nan 0.000 0.429 172 L N 8.394 129.891 121.223 0.456 0.000 2.281 172 L HA 0.469 4.809 4.340 0.000 0.000 0.285 172 L C -0.767 176.314 176.870 0.352 0.000 1.074 172 L CA 0.238 55.321 54.840 0.406 0.000 0.817 172 L CB 0.274 42.560 42.059 0.379 0.000 1.168 172 L HN 0.293 nan 8.230 nan 0.000 0.434 173 I N 4.941 125.715 120.570 0.339 0.000 2.474 173 I HA 0.357 4.528 4.170 0.000 0.000 0.294 173 I C -0.100 176.168 176.117 0.251 0.000 1.005 173 I CA -0.671 60.794 61.300 0.274 0.000 1.113 173 I CB 1.516 39.641 38.000 0.209 0.000 1.289 173 I HN 0.624 nan 8.210 nan 0.000 0.436 174 K N 4.728 125.192 120.400 0.107 0.000 2.253 174 K HA 0.275 4.595 4.320 0.000 0.000 0.277 174 K C -0.378 176.104 176.600 -0.197 0.000 1.053 174 K CA -0.336 55.816 56.287 -0.225 0.000 0.892 174 K CB 0.733 33.159 32.500 -0.123 0.000 1.102 174 K HN 0.532 nan 8.250 nan 0.000 0.469 175 N N 0.901 119.450 118.700 -0.252 0.000 2.476 175 N HA 0.199 4.939 4.740 0.000 0.000 0.276 175 N C -0.769 174.554 175.510 -0.312 0.000 1.204 175 N CA -0.550 52.316 53.050 -0.308 0.000 0.974 175 N CB 1.453 39.673 38.487 -0.446 0.000 1.204 175 N HN 0.497 nan 8.380 nan 0.000 0.543 176 S N 0.005 115.468 115.700 -0.395 0.000 2.499 176 S HA 0.286 4.757 4.470 0.000 0.000 0.238 176 S C -0.597 173.907 174.600 -0.160 0.000 1.205 176 S CA -0.681 57.308 58.200 -0.352 0.000 1.203 176 S CB -0.540 62.313 63.200 -0.579 0.000 0.954 176 S HN 0.540 nan 8.310 nan 0.000 0.484 177 W N 2.022 123.144 121.300 -0.297 0.000 2.693 177 W HA 0.599 5.260 4.660 0.002 0.000 0.415 177 W C 1.039 177.488 176.519 -0.117 0.000 0.932 177 W CA -0.539 56.639 57.345 -0.278 0.000 2.200 177 W CB -0.173 28.985 29.460 -0.504 0.000 1.188 177 W HN 0.788 nan 8.180 nan 0.000 0.665 178 G N 0.493 109.350 108.800 0.096 0.000 2.781 178 G HA2 -0.265 3.696 3.960 0.000 0.000 0.683 178 G HA3 -0.265 3.696 3.960 0.000 0.000 0.683 178 G C 0.813 175.807 174.900 0.157 0.000 1.390 178 G CA -0.076 45.083 45.100 0.098 0.000 0.850 178 G HN 0.186 nan 8.290 nan 0.000 0.557 179 T N -2.126 112.505 114.554 0.128 0.000 3.118 179 T HA 0.275 4.625 4.350 0.000 0.000 0.260 179 T C 2.219 177.007 174.700 0.148 0.000 1.139 179 T CA 1.556 63.742 62.100 0.143 0.000 1.085 179 T CB 0.216 69.150 68.868 0.110 0.000 0.934 179 T HN 1.831 nan 8.240 nan 0.000 0.518 180 G N -0.075 108.818 108.800 0.154 0.000 2.920 180 G HA2 0.209 4.169 3.960 0.000 0.000 0.208 180 G HA3 0.209 4.169 3.960 0.000 0.000 0.208 180 G C -0.136 174.876 174.900 0.187 0.000 1.159 180 G CA -0.675 44.503 45.100 0.129 0.000 0.784 180 G HN 0.646 nan 8.290 nan 0.000 0.535 181 W N 0.599 121.931 121.300 0.054 0.000 2.573 181 W HA 0.519 5.179 4.660 0.001 0.000 0.326 181 W C 0.827 177.388 176.519 0.070 0.000 1.049 181 W CA 0.309 57.697 57.345 0.073 0.000 1.220 181 W CB 1.312 30.877 29.460 0.174 0.000 1.373 181 W HN 0.509 nan 8.180 nan 0.000 0.507 182 G N 3.604 111.885 108.800 -0.865 0.000 2.552 182 G HA2 -0.316 3.645 3.960 0.000 0.000 0.265 182 G HA3 -0.316 3.645 3.960 0.000 0.000 0.265 182 G C -0.354 174.345 174.900 -0.335 0.000 1.234 182 G CA 0.149 44.752 45.100 -0.828 0.000 0.944 182 G HN 0.691 nan 8.290 nan 0.000 0.568 183 E N 2.039 122.183 120.200 -0.093 0.000 1.964 183 E HA 0.395 4.745 4.350 0.000 0.000 0.264 183 E C 0.253 176.939 176.600 0.143 0.000 1.120 183 E CA 0.275 56.672 56.400 -0.006 0.000 1.061 183 E CB -0.669 29.047 29.700 0.026 0.000 1.190 183 E HN 0.556 nan 8.360 nan 0.000 0.459 184 N N 1.245 120.014 118.700 0.115 0.000 2.758 184 N HA -0.235 4.505 4.740 0.000 0.000 0.248 184 N C 0.670 176.360 175.510 0.299 0.000 1.076 184 N CA 0.166 53.329 53.050 0.188 0.000 0.696 184 N CB -0.887 37.705 38.487 0.176 0.000 0.979 184 N HN 0.747 nan 8.380 nan 0.000 0.550 185 G N -2.500 106.470 108.800 0.282 0.000 2.195 185 G HA2 -0.351 3.609 3.960 0.000 0.000 0.246 185 G HA3 -0.351 3.609 3.960 0.000 0.000 0.246 185 G C -0.145 174.853 174.900 0.164 0.000 0.984 185 G CA 0.430 45.686 45.100 0.261 0.000 0.633 185 G HN 0.446 nan 8.290 nan 0.000 0.525 186 Y N -0.484 119.965 120.300 0.248 0.000 2.534 186 Y HA 0.815 5.365 4.550 0.001 0.000 0.329 186 Y C 0.495 176.513 175.900 0.196 0.000 1.154 186 Y CA -0.875 57.358 58.100 0.220 0.000 1.192 186 Y CB 1.682 40.222 38.460 0.135 0.000 1.275 186 Y HN 0.260 nan 8.280 nan 0.000 0.491 187 I N 1.169 121.927 120.570 0.314 0.000 2.656 187 I HA 0.463 4.633 4.170 0.000 0.000 0.292 187 I C -1.392 174.779 176.117 0.090 0.000 1.144 187 I CA -0.827 60.491 61.300 0.029 0.000 1.038 187 I CB 1.446 39.270 38.000 -0.294 0.000 1.244 187 I HN 0.595 nan 8.210 nan 0.000 0.420 188 R N 7.785 128.319 120.500 0.056 0.000 2.215 188 R HA 0.577 4.917 4.340 0.000 0.000 0.337 188 R C -0.939 175.467 176.300 0.177 0.000 1.010 188 R CA -0.529 55.642 56.100 0.120 0.000 0.871 188 R CB 1.145 31.375 30.300 -0.117 0.000 1.134 188 R HN 0.534 nan 8.270 nan 0.000 0.477 189 I N 2.959 123.683 120.570 0.257 0.000 2.385 189 I HA 0.156 4.326 4.170 0.000 0.000 0.294 189 I C 0.456 176.739 176.117 0.275 0.000 0.988 189 I CA -0.943 60.524 61.300 0.278 0.000 1.265 189 I CB 1.384 39.548 38.000 0.273 0.000 1.388 189 I HN 0.265 nan 8.210 nan 0.000 0.480 190 K N 6.972 127.504 120.400 0.220 0.000 2.489 190 K HA 0.051 4.371 4.320 0.000 0.000 0.278 190 K C -0.186 176.505 176.600 0.153 0.000 1.000 190 K CA 0.441 56.832 56.287 0.173 0.000 1.012 190 K CB 0.486 33.046 32.500 0.099 0.000 0.903 190 K HN 0.697 nan 8.250 nan 0.000 0.485 191 R N 1.644 122.229 120.500 0.142 0.000 2.905 191 R HA 0.634 4.974 4.340 0.000 0.000 0.260 191 R C -0.010 176.351 176.300 0.100 0.000 1.086 191 R CA -0.556 55.633 56.100 0.148 0.000 0.978 191 R CB 0.791 31.168 30.300 0.128 0.000 1.215 191 R HN 0.651 nan 8.270 nan 0.000 0.480 192 G N 0.293 109.157 108.800 0.107 0.000 2.221 192 G HA2 -0.321 3.639 3.960 0.000 0.000 0.265 192 G HA3 -0.321 3.639 3.960 0.000 0.000 0.265 192 G C 0.566 175.503 174.900 0.061 0.000 1.041 192 G CA 0.781 45.917 45.100 0.060 0.000 0.807 192 G HN 0.930 nan 8.290 nan 0.000 0.502 193 T N -3.243 111.360 114.554 0.082 0.000 3.100 193 T HA 0.412 4.762 4.350 0.000 0.000 0.253 193 T C 2.427 177.165 174.700 0.063 0.000 1.118 193 T CA 1.514 63.651 62.100 0.062 0.000 1.058 193 T CB 0.292 69.195 68.868 0.057 0.000 0.953 193 T HN 2.165 nan 8.240 nan 0.000 0.515 194 G N 1.609 110.455 108.800 0.077 0.000 2.199 194 G HA2 -0.290 3.670 3.960 0.000 0.000 0.254 194 G HA3 -0.290 3.670 3.960 0.000 0.000 0.254 194 G C 0.071 175.020 174.900 0.082 0.000 0.982 194 G CA 0.012 45.150 45.100 0.063 0.000 0.632 194 G HN 0.789 nan 8.290 nan 0.000 0.529 195 N N 1.249 120.014 118.700 0.108 0.000 2.452 195 N HA 0.348 5.089 4.740 0.000 0.000 0.266 195 N C 1.745 177.364 175.510 0.182 0.000 1.175 195 N CA 0.784 53.911 53.050 0.127 0.000 0.945 195 N CB 1.136 39.694 38.487 0.119 0.000 1.063 195 N HN 0.496 nan 8.380 nan 0.000 0.472 196 S N 3.624 119.392 115.700 0.113 0.000 2.428 196 S HA -0.104 4.366 4.470 0.000 0.000 0.230 196 S C 1.465 176.225 174.600 0.266 0.000 1.014 196 S CA 0.620 58.896 58.200 0.126 0.000 0.957 196 S CB -0.464 62.685 63.200 -0.086 0.000 0.784 196 S HN 0.634 nan 8.310 nan 0.000 0.499 197 Y N 2.806 123.238 120.300 0.221 0.000 2.373 197 Y HA 0.319 4.870 4.550 0.001 0.000 0.293 197 Y C 1.778 177.656 175.900 -0.037 0.000 1.129 197 Y CA 0.201 58.444 58.100 0.238 0.000 1.226 197 Y CB -0.791 37.727 38.460 0.096 0.000 1.000 197 Y HN 0.578 nan 8.280 nan 0.000 0.549 198 G N -0.302 108.440 108.800 -0.096 0.000 2.712 198 G HA2 -0.167 3.794 3.960 0.000 0.000 0.686 198 G HA3 -0.167 3.794 3.960 0.000 0.000 0.686 198 G C -0.871 173.861 174.900 -0.279 0.000 1.321 198 G CA -0.776 43.866 45.100 -0.763 0.000 0.813 198 G HN 0.036 nan 8.290 nan 0.000 0.599 199 V N 1.323 121.112 119.914 -0.209 0.000 2.599 199 V HA 0.263 4.383 4.120 0.000 0.000 0.300 199 V C 1.946 178.030 176.094 -0.017 0.000 1.034 199 V CA 0.914 63.185 62.300 -0.048 0.000 1.115 199 V CB 0.307 32.140 31.823 0.018 0.000 0.934 199 V HN 2.099 nan 8.190 nan 0.000 0.485 200 c N 3.317 121.928 118.600 0.020 0.000 4.326 200 c HA -0.183 4.387 4.570 0.000 0.000 0.284 200 c C 1.666 175.744 174.090 -0.020 0.000 1.419 200 c CA 0.724 57.066 56.329 0.022 0.000 1.920 200 c CB -2.336 40.216 42.510 0.070 0.000 1.306 200 c HN 2.017 nan 8.230 nan 0.000 0.786 201 G N -1.077 107.710 108.800 -0.022 0.000 2.141 201 G HA2 -0.248 3.712 3.960 0.000 0.000 0.242 201 G HA3 -0.248 3.712 3.960 0.000 0.000 0.242 201 G C 0.489 175.389 174.900 -0.001 0.000 0.982 201 G CA 0.459 45.580 45.100 0.034 0.000 0.662 201 G HN 1.107 nan 8.290 nan 0.000 0.527 202 L N -0.400 120.751 121.223 -0.120 0.000 2.211 202 L HA -0.070 4.270 4.340 0.000 0.000 0.216 202 L C 2.144 179.023 176.870 0.015 0.000 1.092 202 L CA 2.238 57.011 54.840 -0.112 0.000 0.767 202 L CB -0.409 41.529 42.059 -0.201 0.000 0.894 202 L HN 0.445 nan 8.230 nan 0.000 0.437 203 Y N -1.622 118.724 120.300 0.077 0.000 2.468 203 Y HA 0.193 4.744 4.550 0.001 0.000 0.268 203 Y C 2.243 178.010 175.900 -0.222 0.000 1.177 203 Y CA 0.065 58.149 58.100 -0.026 0.000 1.265 203 Y CB -1.594 36.876 38.460 0.017 0.000 1.103 203 Y HN 0.068 nan 8.280 nan 0.000 0.522 204 T N -0.001 114.540 114.554 -0.021 0.000 2.622 204 T HA -0.108 4.242 4.350 0.000 0.000 0.266 204 T C 0.730 175.277 174.700 -0.255 0.000 1.047 204 T CA 1.866 63.859 62.100 -0.178 0.000 1.159 204 T CB -0.352 68.580 68.868 0.105 0.000 0.863 204 T HN 0.367 nan 8.240 nan 0.000 0.422 205 S N 0.347 115.994 115.700 -0.087 0.000 2.689 205 S HA 0.627 5.097 4.470 0.000 0.000 0.274 205 S C -1.150 173.389 174.600 -0.100 0.000 1.176 205 S CA -0.912 57.215 58.200 -0.121 0.000 1.014 205 S CB 2.117 65.364 63.200 0.078 0.000 1.071 205 S HN 0.100 nan 8.310 nan 0.000 0.478 206 S N 2.715 118.210 115.700 -0.342 0.000 2.532 206 S HA 0.825 5.296 4.470 0.000 0.000 0.299 206 S C -1.280 173.023 174.600 -0.496 0.000 1.105 206 S CA -0.557 57.526 58.200 -0.196 0.000 1.018 206 S CB 0.512 63.683 63.200 -0.048 0.000 1.021 206 S HN 0.646 nan 8.310 nan 0.000 0.483 207 F N 1.694 121.729 119.950 0.141 0.000 2.603 207 F HA 0.721 5.248 4.527 0.000 0.000 0.317 207 F C -0.576 175.323 175.800 0.165 0.000 1.066 207 F CA -0.979 57.069 58.000 0.079 0.000 0.941 207 F CB 1.555 40.607 39.000 0.086 0.000 1.291 207 F HN 0.671 nan 8.300 nan 0.000 0.472 208 Y N -0.534 119.907 120.300 0.235 0.000 2.571 208 Y HA 0.733 5.283 4.550 0.000 0.000 0.341 208 Y C -3.383 172.570 175.900 0.088 0.000 1.076 208 Y CA -3.297 54.873 58.100 0.117 0.000 1.029 208 Y CB 1.212 39.705 38.460 0.056 0.000 1.308 208 Y HN 0.230 nan 8.280 nan 0.000 0.461 209 P HA 0.240 nan 4.420 nan 0.000 0.284 209 P C -0.828 176.540 177.300 0.113 0.000 1.253 209 P CA -0.221 62.918 63.100 0.064 0.000 0.800 209 P CB 2.478 34.186 31.700 0.014 0.000 0.961 210 V N 4.168 124.108 119.914 0.044 0.000 2.532 210 V HA 0.486 4.607 4.120 0.000 0.000 0.295 210 V C 0.369 176.472 176.094 0.015 0.000 1.041 210 V CA -0.139 62.202 62.300 0.067 0.000 0.926 210 V CB 1.273 33.121 31.823 0.042 0.000 0.992 210 V HN 0.639 nan 8.190 nan 0.000 0.457 211 K N 3.657 124.069 120.400 0.020 0.000 2.587 211 K HA 0.367 4.688 4.320 0.000 0.000 0.256 211 K C -1.158 175.446 176.600 0.006 0.000 0.974 211 K CA -0.576 55.708 56.287 -0.005 0.000 0.855 211 K CB 1.298 33.784 32.500 -0.023 0.000 1.292 211 K HN 0.759 nan 8.250 nan 0.000 0.444 212 N N 0.000 118.702 118.700 0.004 0.000 1.763 212 N HA 0.000 4.740 4.740 0.000 0.000 0.220 212 N CA 0.000 53.057 53.050 0.011 0.000 0.885 212 N CB 0.000 38.494 38.487 0.012 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667