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 1qa0_1_A DATA FIRST_RESID 7 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNS GYHFcGGSLI NSQWVVSAAH cYKSGIQVRL DATA SEQUENCE GEDNINVVEG NEQFISASKS IVHPSYNSNT LNNDIMLIKL KSAASLNSRV DATA SEQUENCE ASISLPTScA SAGTQcLISG WGNTKSSGTS YPDVLKcLKA PILSDSScKS DATA SEQUENCE AYPGQITSNM FcAGYLEGGK DScQGDSGGP VVcSGKLQGI VSWGSGcAQK DATA SEQUENCE NKPGVYTKVc NYVSWIKQTI ASN 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 7 I HA 0.000 nan 4.170 nan 0.000 0.288 7 I C 0.000 176.091 176.117 -0.044 0.000 1.063 7 I CA 0.000 61.275 61.300 -0.042 0.000 1.566 7 I CB 0.000 37.951 38.000 -0.081 0.000 1.214 8 V N 4.011 123.916 119.914 -0.016 0.000 2.407 8 V HA 0.655 4.777 4.120 0.004 0.000 0.278 8 V C 1.182 177.275 176.094 -0.001 0.000 1.037 8 V CA 0.388 62.681 62.300 -0.013 0.000 0.900 8 V CB 1.098 32.919 31.823 -0.004 0.000 0.983 8 V HN 1.135 nan 8.190 nan 0.000 0.459 9 G N 3.526 112.321 108.800 -0.009 0.000 2.176 9 G HA2 -0.130 3.832 3.960 0.004 0.000 0.252 9 G HA3 -0.130 3.832 3.960 0.004 0.000 0.252 9 G C 0.434 175.345 174.900 0.019 0.000 1.024 9 G CA 0.171 45.267 45.100 -0.007 0.000 0.755 9 G HN 1.300 nan 8.290 nan 0.000 0.507 10 G N -0.849 107.964 108.800 0.022 0.000 2.702 10 G HA2 0.896 4.858 3.960 0.004 0.000 0.254 10 G HA3 0.896 4.858 3.960 0.004 0.000 0.254 10 G C -0.344 174.621 174.900 0.108 0.000 1.380 10 G CA -0.487 44.645 45.100 0.054 0.000 1.042 10 G HN 1.288 nan 8.290 nan 0.000 0.557 11 Y N -3.091 117.186 120.300 -0.040 0.000 2.605 11 Y HA 0.692 5.244 4.550 0.004 0.000 0.343 11 Y C -0.070 175.800 175.900 -0.050 0.000 1.036 11 Y CA -1.318 56.759 58.100 -0.039 0.000 1.065 11 Y CB 0.704 39.144 38.460 -0.032 0.000 1.288 11 Y HN 0.416 nan 8.280 nan 0.000 0.481 12 T N 1.710 116.290 114.554 0.043 0.000 2.817 12 T HA 0.056 4.408 4.350 0.004 0.000 0.295 12 T C 0.844 175.507 174.700 -0.062 0.000 0.958 12 T CA -0.249 61.821 62.100 -0.051 0.000 1.157 12 T CB 0.264 69.142 68.868 0.016 0.000 0.898 12 T HN 0.909 nan 8.240 nan 0.000 0.536 13 c N 2.786 121.252 118.600 -0.224 0.000 2.413 13 c HA 0.322 4.894 4.570 0.004 0.000 0.277 13 c C 1.722 175.802 174.090 -0.017 0.000 1.228 13 c CA 0.623 56.840 56.329 -0.187 0.000 1.731 13 c CB -1.640 40.714 42.510 -0.262 0.000 2.042 13 c HN 1.262 nan 8.230 nan 0.000 0.468 14 G N -1.017 107.766 108.800 -0.028 0.000 2.640 14 G HA2 0.432 4.394 3.960 0.004 0.000 0.686 14 G HA3 0.432 4.394 3.960 0.004 0.000 0.686 14 G C -0.486 174.405 174.900 -0.015 0.000 1.229 14 G CA -0.474 44.627 45.100 0.002 0.000 0.796 14 G HN 1.131 nan 8.290 nan 0.000 0.654 15 A N 1.160 123.983 122.820 0.005 0.000 2.580 15 A HA 0.455 4.777 4.320 0.004 0.000 0.244 15 A C 1.359 178.942 177.584 -0.002 0.000 1.045 15 A CA 1.333 53.377 52.037 0.012 0.000 0.761 15 A CB -0.587 18.428 19.000 0.024 0.000 0.962 15 A HN 2.239 nan 8.150 nan 0.000 0.512 16 N N 1.294 119.990 118.700 -0.006 0.000 2.710 16 N HA -0.180 4.563 4.740 0.004 0.000 0.249 16 N C 0.632 176.115 175.510 -0.044 0.000 1.059 16 N CA 1.228 54.265 53.050 -0.022 0.000 0.720 16 N CB -1.410 37.077 38.487 -0.001 0.000 0.983 16 N HN 0.679 nan 8.380 nan 0.000 0.544 17 T N -0.913 113.603 114.554 -0.064 0.000 3.043 17 T HA 0.086 4.439 4.350 0.004 0.000 0.263 17 T C 0.729 175.355 174.700 -0.123 0.000 1.094 17 T CA 0.713 62.776 62.100 -0.062 0.000 1.127 17 T CB 0.441 69.287 68.868 -0.037 0.000 0.905 17 T HN 0.134 nan 8.240 nan 0.000 0.490 18 V N 4.138 123.914 119.914 -0.229 0.000 2.225 18 V HA 0.227 4.349 4.120 0.004 0.000 0.264 18 V C -1.598 174.186 176.094 -0.517 0.000 1.067 18 V CA -1.383 60.611 62.300 -0.510 0.000 0.903 18 V CB 1.095 32.598 31.823 -0.534 0.000 1.136 18 V HN 0.206 nan 8.190 nan 0.000 0.456 19 P HA -0.118 nan 4.420 nan 0.000 0.234 19 P C 0.912 178.170 177.300 -0.070 0.000 1.167 19 P CA 0.978 63.996 63.100 -0.136 0.000 0.763 19 P CB 0.127 31.813 31.700 -0.023 0.000 0.835 20 Y N -1.244 119.081 120.300 0.042 0.000 2.500 20 Y HA 0.371 4.923 4.550 0.003 0.000 0.270 20 Y C 1.177 177.117 175.900 0.065 0.000 1.134 20 Y CA -1.077 57.054 58.100 0.051 0.000 1.293 20 Y CB -1.367 37.118 38.460 0.043 0.000 1.063 20 Y HN -0.169 nan 8.280 nan 0.000 0.534 21 Q N 2.078 121.812 119.800 -0.110 0.000 2.289 21 Q HA 0.396 4.739 4.340 0.004 0.000 0.273 21 Q C -1.206 174.898 176.000 0.173 0.000 1.029 21 Q CA -0.032 55.787 55.803 0.025 0.000 0.896 21 Q CB 0.931 29.570 28.738 -0.165 0.000 1.182 21 Q HN 0.261 nan 8.270 nan 0.000 0.385 22 V N 3.554 123.607 119.914 0.232 0.000 2.715 22 V HA 0.570 4.693 4.120 0.004 0.000 0.310 22 V C -0.672 175.597 176.094 0.291 0.000 1.054 22 V CA -0.590 61.842 62.300 0.221 0.000 0.928 22 V CB 2.187 34.094 31.823 0.140 0.000 1.007 22 V HN 0.861 nan 8.190 nan 0.000 0.437 23 S N 5.224 121.018 115.700 0.156 0.000 2.449 23 S HA 0.661 5.133 4.470 0.004 0.000 0.310 23 S C -0.895 173.623 174.600 -0.137 0.000 1.096 23 S CA -0.634 57.590 58.200 0.040 0.000 1.095 23 S CB 0.601 63.621 63.200 -0.300 0.000 1.007 23 S HN 0.538 nan 8.310 nan 0.000 0.474 24 L N 5.187 126.197 121.223 -0.356 0.000 2.276 24 L HA 0.504 4.847 4.340 0.004 0.000 0.286 24 L C 0.501 177.020 176.870 -0.585 0.000 1.061 24 L CA -0.629 53.892 54.840 -0.531 0.000 0.807 24 L CB 0.889 42.462 42.059 -0.810 0.000 1.177 24 L HN 0.659 nan 8.230 nan 0.000 0.429 25 N N 1.524 120.084 118.700 -0.235 0.000 2.321 25 N HA 0.336 5.079 4.740 0.004 0.000 0.299 25 N C -0.569 174.889 175.510 -0.087 0.000 1.048 25 N CA -0.246 52.703 53.050 -0.168 0.000 0.836 25 N CB 2.187 40.513 38.487 -0.267 0.000 1.269 25 N HN 0.593 nan 8.380 nan 0.000 0.486 26 S N 1.056 116.569 115.700 -0.312 0.000 2.794 26 S HA 0.418 4.890 4.470 0.004 0.000 0.244 26 S C 0.762 174.996 174.600 -0.610 0.000 1.045 26 S CA 0.139 58.064 58.200 -0.459 0.000 1.114 26 S CB -0.150 62.676 63.200 -0.622 0.000 1.085 26 S HN 0.935 nan 8.310 nan 0.000 0.488 27 G N 0.666 109.214 108.800 -0.420 0.000 2.201 27 G HA2 -0.107 3.856 3.960 0.004 0.000 0.212 27 G HA3 -0.107 3.856 3.960 0.004 0.000 0.212 27 G C -0.244 174.626 174.900 -0.050 0.000 0.994 27 G CA 0.267 45.253 45.100 -0.190 0.000 0.644 27 G HN 1.479 nan 8.290 nan 0.000 0.508 28 Y N -2.265 118.010 120.300 -0.042 0.000 2.702 28 Y HA 0.708 5.260 4.550 0.004 0.000 0.336 28 Y C -0.440 175.479 175.900 0.030 0.000 1.203 28 Y CA -1.444 56.642 58.100 -0.023 0.000 1.072 28 Y CB 0.169 38.615 38.460 -0.022 0.000 1.327 28 Y HN 0.410 nan 8.280 nan 0.000 0.456 29 H N 2.153 121.260 119.070 0.062 0.000 2.848 29 H HA 0.338 4.897 4.556 0.004 0.000 0.317 29 H C -0.141 175.309 175.328 0.204 0.000 1.046 29 H CA 0.214 56.243 56.048 -0.033 0.000 1.470 29 H CB 0.549 30.213 29.762 -0.164 0.000 1.483 29 H HN 0.670 nan 8.280 nan 0.000 0.548 30 F N 1.060 120.646 119.950 -0.608 0.000 2.834 30 F HA 0.448 4.978 4.527 0.004 0.000 0.332 30 F C -0.521 175.064 175.800 -0.358 0.000 1.056 30 F CA -0.646 57.190 58.000 -0.274 0.000 1.178 30 F CB 0.169 39.145 39.000 -0.040 0.000 1.037 30 F HN 0.461 nan 8.300 nan 0.000 0.580 31 c N 0.739 118.619 118.600 -1.200 0.000 3.307 31 c HA 0.718 5.290 4.570 0.004 0.000 0.333 31 c C 0.522 174.393 174.090 -0.365 0.000 1.291 31 c CA -0.677 55.296 56.329 -0.594 0.000 1.273 31 c CB 1.114 43.295 42.510 -0.548 0.000 1.580 31 c HN 0.698 nan 8.230 nan 0.000 0.481 32 G N 0.179 108.976 108.800 -0.004 0.000 2.511 32 G HA2 0.802 4.764 3.960 0.004 0.000 0.316 32 G HA3 0.802 4.764 3.960 0.004 0.000 0.316 32 G C -0.242 174.690 174.900 0.053 0.000 1.210 32 G CA 0.254 45.457 45.100 0.172 0.000 0.969 32 G HN 1.410 nan 8.290 nan 0.000 0.492 33 G N -1.585 107.282 108.800 0.111 0.000 2.608 33 G HA2 0.537 4.500 3.960 0.004 0.000 0.291 33 G HA3 0.537 4.500 3.960 0.004 0.000 0.291 33 G C -1.337 173.656 174.900 0.154 0.000 1.425 33 G CA -0.345 44.811 45.100 0.094 0.000 0.787 33 G HN 0.825 nan 8.290 nan 0.000 0.484 34 S N -0.639 115.152 115.700 0.152 0.000 2.532 34 S HA 0.517 4.990 4.470 0.004 0.000 0.299 34 S C -0.819 173.880 174.600 0.166 0.000 1.105 34 S CA -0.477 57.838 58.200 0.193 0.000 1.018 34 S CB 1.705 64.998 63.200 0.155 0.000 1.021 34 S HN 0.726 nan 8.310 nan 0.000 0.483 35 L N 4.972 126.307 121.223 0.188 0.000 2.313 35 L HA 0.466 4.808 4.340 0.004 0.000 0.282 35 L C 0.669 177.621 176.870 0.137 0.000 1.092 35 L CA 0.137 55.072 54.840 0.158 0.000 0.831 35 L CB 0.232 42.382 42.059 0.153 0.000 1.159 35 L HN 0.835 nan 8.230 nan 0.000 0.442 36 I N 1.363 122.015 120.570 0.137 0.000 3.854 36 I HA 0.399 4.571 4.170 0.004 0.000 0.312 36 I C -0.046 176.133 176.117 0.103 0.000 1.273 36 I CA -0.019 61.342 61.300 0.100 0.000 1.298 36 I CB 0.008 38.054 38.000 0.077 0.000 1.071 36 I HN 0.721 nan 8.210 nan 0.000 0.428 37 N N -0.268 118.518 118.700 0.144 0.000 3.179 37 N HA 0.082 4.824 4.740 0.004 0.000 0.250 37 N C 0.395 175.985 175.510 0.132 0.000 1.507 37 N CA -0.063 53.068 53.050 0.135 0.000 0.883 37 N CB 0.671 39.241 38.487 0.138 0.000 1.435 37 N HN -0.085 nan 8.380 nan 0.000 0.532 38 S N -1.225 114.538 115.700 0.104 0.000 2.469 38 S HA -0.156 4.317 4.470 0.004 0.000 0.238 38 S C 0.658 175.285 174.600 0.044 0.000 0.998 38 S CA 1.191 59.432 58.200 0.069 0.000 0.957 38 S CB -0.497 62.733 63.200 0.051 0.000 0.764 38 S HN 0.615 nan 8.310 nan 0.000 0.514 39 Q N -1.413 118.427 119.800 0.067 0.000 2.316 39 Q HA 0.246 4.588 4.340 0.004 0.000 0.235 39 Q C -0.903 174.903 176.000 -0.323 0.000 0.863 39 Q CA -0.058 55.682 55.803 -0.105 0.000 0.939 39 Q CB 0.533 29.206 28.738 -0.110 0.000 1.108 39 Q HN 0.639 nan 8.270 nan 0.000 0.522 40 W N 0.534 121.840 121.300 0.009 0.000 2.819 40 W HA 0.544 5.206 4.660 0.004 0.000 0.337 40 W C -0.776 175.756 176.519 0.021 0.000 1.077 40 W CA -0.618 56.731 57.345 0.007 0.000 1.226 40 W CB 1.466 30.919 29.460 -0.012 0.000 1.419 40 W HN -0.365 nan 8.180 nan 0.000 0.502 41 V N 3.497 123.572 119.914 0.268 0.000 2.604 41 V HA 0.545 4.668 4.120 0.004 0.000 0.305 41 V C -0.505 175.709 176.094 0.200 0.000 1.043 41 V CA -1.080 61.331 62.300 0.186 0.000 0.888 41 V CB 1.754 33.641 31.823 0.106 0.000 0.995 41 V HN 0.312 nan 8.190 nan 0.000 0.429 42 V N 3.527 123.535 119.914 0.156 0.000 2.547 42 V HA 0.818 4.940 4.120 0.004 0.000 0.299 42 V C 0.175 176.332 176.094 0.104 0.000 1.040 42 V CA 0.066 62.450 62.300 0.139 0.000 0.913 42 V CB 1.776 33.673 31.823 0.122 0.000 0.992 42 V HN 0.977 nan 8.190 nan 0.000 0.449 43 S N 2.132 117.880 115.700 0.080 0.000 2.843 43 S HA 0.847 5.320 4.470 0.004 0.000 0.301 43 S C -0.830 173.760 174.600 -0.016 0.000 1.206 43 S CA 0.109 58.327 58.200 0.029 0.000 0.875 43 S CB 1.525 64.727 63.200 0.003 0.000 1.248 43 S HN 1.220 nan 8.310 nan 0.000 0.555 44 A N 0.609 123.374 122.820 -0.092 0.000 2.310 44 A HA 0.768 5.090 4.320 0.004 0.000 0.299 44 A C 1.195 178.642 177.584 -0.228 0.000 1.147 44 A CA 0.149 52.083 52.037 -0.171 0.000 0.818 44 A CB 0.465 19.291 19.000 -0.289 0.000 1.096 44 A HN 1.425 nan 8.150 nan 0.000 0.495 45 A N 1.041 123.663 122.820 -0.330 0.000 1.933 45 A HA -0.164 4.158 4.320 0.004 0.000 0.218 45 A C 1.778 179.107 177.584 -0.425 0.000 1.175 45 A CA 1.793 53.517 52.037 -0.522 0.000 0.628 45 A CB -1.045 17.225 19.000 -1.217 0.000 0.814 45 A HN 1.106 nan 8.150 nan 0.000 0.444 46 H N -1.964 116.925 119.070 -0.301 0.000 2.545 46 H HA -0.053 4.506 4.556 0.004 0.000 0.282 46 H C 1.366 176.755 175.328 0.101 0.000 1.020 46 H CA 1.322 57.380 56.048 0.015 0.000 1.243 46 H CB -0.530 29.308 29.762 0.127 0.000 1.377 46 H HN 0.414 nan 8.280 nan 0.000 0.581 47 c N 0.791 119.297 118.600 -0.157 0.000 2.618 47 c HA 0.074 4.646 4.570 0.004 0.000 0.264 47 c C 0.961 175.161 174.090 0.183 0.000 1.334 47 c CA -0.647 55.706 56.329 0.040 0.000 1.731 47 c CB -1.971 40.501 42.510 -0.063 0.000 1.852 47 c HN 0.591 nan 8.230 nan 0.000 0.566 48 Y N 3.043 123.358 120.300 0.026 0.000 2.811 48 Y HA 0.233 4.785 4.550 0.004 0.000 0.334 48 Y C 0.334 176.234 175.900 -0.000 0.000 1.247 48 Y CA 1.123 59.241 58.100 0.029 0.000 1.526 48 Y CB 0.086 38.551 38.460 0.008 0.000 1.284 48 Y HN 0.262 nan 8.280 nan 0.000 0.586 49 K N 3.513 123.284 120.400 -1.047 0.000 2.597 49 K HA 0.334 4.657 4.320 0.004 0.000 0.282 49 K C -1.474 174.604 176.600 -0.870 0.000 0.975 49 K CA -0.750 54.987 56.287 -0.917 0.000 0.867 49 K CB 1.915 33.998 32.500 -0.695 0.000 1.465 49 K HN 0.595 nan 8.250 nan 0.000 0.417 50 S N -0.140 115.219 115.700 -0.568 0.000 2.586 50 S HA 0.536 5.008 4.470 0.004 0.000 0.274 50 S C -0.047 174.413 174.600 -0.233 0.000 1.281 50 S CA 0.905 58.925 58.200 -0.301 0.000 1.035 50 S CB 1.061 64.168 63.200 -0.155 0.000 0.962 50 S HN 0.891 nan 8.310 nan 0.000 0.512 51 G N 3.147 111.857 108.800 -0.150 0.000 2.351 51 G HA2 -0.207 3.756 3.960 0.004 0.000 0.297 51 G HA3 -0.207 3.756 3.960 0.004 0.000 0.297 51 G C -0.224 174.597 174.900 -0.130 0.000 1.054 51 G CA -0.016 45.009 45.100 -0.126 0.000 1.123 51 G HN 0.649 nan 8.290 nan 0.000 0.512 52 I N -0.108 120.408 120.570 -0.090 0.000 2.396 52 I HA 0.362 4.534 4.170 0.004 0.000 0.292 52 I C 0.620 176.708 176.117 -0.049 0.000 0.999 52 I CA -0.349 60.933 61.300 -0.031 0.000 1.310 52 I CB 1.677 39.698 38.000 0.035 0.000 1.404 52 I HN 0.336 nan 8.210 nan 0.000 0.496 53 Q N 5.459 125.221 119.800 -0.063 0.000 2.331 53 Q HA 0.473 4.816 4.340 0.004 0.000 0.267 53 Q C -1.598 174.349 176.000 -0.089 0.000 1.006 53 Q CA -0.708 55.044 55.803 -0.085 0.000 0.818 53 Q CB 2.103 30.760 28.738 -0.135 0.000 1.276 53 Q HN 0.477 nan 8.270 nan 0.000 0.450 54 V N 4.968 124.853 119.914 -0.049 0.000 2.407 54 V HA 0.426 4.548 4.120 0.004 0.000 0.278 54 V C -0.129 175.982 176.094 0.029 0.000 1.037 54 V CA -0.391 61.894 62.300 -0.026 0.000 0.900 54 V CB 1.255 33.074 31.823 -0.007 0.000 0.983 54 V HN 0.708 nan 8.190 nan 0.000 0.459 55 R N 5.084 125.595 120.500 0.018 0.000 2.288 55 R HA 0.635 4.977 4.340 0.004 0.000 0.326 55 R C -1.372 175.017 176.300 0.149 0.000 0.959 55 R CA -0.625 55.555 56.100 0.134 0.000 0.834 55 R CB 1.366 31.643 30.300 -0.037 0.000 1.157 55 R HN 0.503 nan 8.270 nan 0.000 0.470 56 L N 0.471 121.800 121.223 0.176 0.000 2.334 56 L HA 0.528 4.870 4.340 0.004 0.000 0.270 56 L C 1.291 178.226 176.870 0.107 0.000 1.018 56 L CA -0.087 54.827 54.840 0.124 0.000 0.811 56 L CB 1.628 43.738 42.059 0.086 0.000 1.271 56 L HN 0.839 nan 8.230 nan 0.000 0.443 57 G N -0.193 108.665 108.800 0.096 0.000 2.198 57 G HA2 -0.207 3.756 3.960 0.004 0.000 0.260 57 G HA3 -0.207 3.756 3.960 0.004 0.000 0.260 57 G C 0.171 175.130 174.900 0.100 0.000 1.025 57 G CA -0.191 44.951 45.100 0.070 0.000 0.769 57 G HN 0.493 nan 8.290 nan 0.000 0.507 58 E N -0.569 119.733 120.200 0.169 0.000 2.313 58 E HA 0.430 4.783 4.350 0.004 0.000 0.272 58 E C 0.739 177.523 176.600 0.306 0.000 1.038 58 E CA -0.054 56.467 56.400 0.201 0.000 0.863 58 E CB 1.685 31.473 29.700 0.146 0.000 1.060 58 E HN 0.319 nan 8.360 nan 0.000 0.402 59 D N 0.650 121.199 120.400 0.248 0.000 3.137 59 D HA -0.058 4.584 4.640 0.004 0.000 0.236 59 D C -0.144 176.356 176.300 0.334 0.000 1.557 59 D CA -0.084 54.080 54.000 0.273 0.000 1.305 59 D CB 0.272 41.153 40.800 0.135 0.000 1.065 59 D HN 0.236 nan 8.370 nan 0.000 0.290 60 N N 0.982 119.788 118.700 0.176 0.000 2.408 60 N HA 0.095 4.837 4.740 0.004 0.000 0.257 60 N C 1.035 176.561 175.510 0.027 0.000 1.064 60 N CA -0.134 52.991 53.050 0.125 0.000 0.952 60 N CB 0.725 39.263 38.487 0.085 0.000 1.093 60 N HN 0.441 nan 8.380 nan 0.000 0.490 61 I N 0.288 120.794 120.570 -0.106 0.000 3.334 61 I HA 0.096 4.269 4.170 0.004 0.000 0.282 61 I C 0.459 176.501 176.117 -0.124 0.000 1.313 61 I CA 0.558 61.703 61.300 -0.257 0.000 1.396 61 I CB -0.083 37.520 38.000 -0.661 0.000 1.054 61 I HN 0.205 nan 8.210 nan 0.000 0.495 62 N N 0.640 119.312 118.700 -0.047 0.000 2.205 62 N HA 0.259 5.002 4.740 0.004 0.000 0.201 62 N C -0.332 175.186 175.510 0.013 0.000 1.128 62 N CA 0.293 53.334 53.050 -0.016 0.000 0.867 62 N CB 1.609 40.094 38.487 -0.003 0.000 0.996 62 N HN 0.193 nan 8.380 nan 0.000 0.503 63 V N 0.876 120.805 119.914 0.027 0.000 2.789 63 V HA 0.358 4.480 4.120 0.004 0.000 0.311 63 V C 0.002 176.130 176.094 0.057 0.000 1.073 63 V CA -0.949 61.374 62.300 0.039 0.000 0.921 63 V CB 2.721 34.565 31.823 0.035 0.000 1.009 63 V HN -0.318 nan 8.190 nan 0.000 0.426 64 V N 3.492 123.441 119.914 0.058 0.000 2.405 64 V HA 0.207 4.329 4.120 0.004 0.000 0.264 64 V C 0.938 177.044 176.094 0.020 0.000 1.048 64 V CA 0.241 62.571 62.300 0.051 0.000 0.966 64 V CB 0.702 32.554 31.823 0.048 0.000 1.015 64 V HN 1.034 nan 8.190 nan 0.000 0.477 65 E N 3.348 123.557 120.200 0.016 0.000 2.472 65 E HA 0.274 4.626 4.350 0.004 0.000 0.196 65 E C 1.666 178.261 176.600 -0.009 0.000 1.033 65 E CA 0.649 57.055 56.400 0.010 0.000 0.886 65 E CB 0.700 30.415 29.700 0.025 0.000 0.944 65 E HN 1.040 nan 8.360 nan 0.000 0.492 66 G N 1.387 110.167 108.800 -0.033 0.000 2.307 66 G HA2 -0.213 3.749 3.960 0.004 0.000 0.210 66 G HA3 -0.213 3.749 3.960 0.004 0.000 0.210 66 G C 0.780 175.643 174.900 -0.062 0.000 1.005 66 G CA -0.042 45.029 45.100 -0.048 0.000 0.634 66 G HN 0.152 nan 8.290 nan 0.000 0.496 67 N N 1.553 120.224 118.700 -0.049 0.000 2.268 67 N HA 0.227 4.970 4.740 0.004 0.000 0.204 67 N C -0.027 175.438 175.510 -0.074 0.000 1.124 67 N CA 0.446 53.467 53.050 -0.048 0.000 0.838 67 N CB 0.546 39.023 38.487 -0.017 0.000 0.994 67 N HN 0.595 nan 8.380 nan 0.000 0.489 68 E N 0.778 120.895 120.200 -0.139 0.000 2.343 68 E HA 0.247 4.600 4.350 0.004 0.000 0.269 68 E C -0.186 176.217 176.600 -0.329 0.000 1.047 68 E CA -0.012 56.262 56.400 -0.209 0.000 0.874 68 E CB 1.034 30.519 29.700 -0.359 0.000 1.033 68 E HN 0.043 nan 8.360 nan 0.000 0.409 69 Q N 1.649 121.326 119.800 -0.205 0.000 2.327 69 Q HA 0.398 4.740 4.340 0.004 0.000 0.270 69 Q C -1.055 174.962 176.000 0.029 0.000 1.022 69 Q CA -0.270 55.445 55.803 -0.147 0.000 0.773 69 Q CB 1.358 30.069 28.738 -0.045 0.000 1.251 69 Q HN 0.496 nan 8.270 nan 0.000 0.457 70 F N 3.913 123.847 119.950 -0.026 0.000 2.388 70 F HA 0.539 5.069 4.527 0.004 0.000 0.358 70 F C 0.023 175.801 175.800 -0.037 0.000 1.122 70 F CA -0.957 57.021 58.000 -0.036 0.000 1.056 70 F CB 0.949 39.926 39.000 -0.039 0.000 1.155 70 F HN 0.285 nan 8.300 nan 0.000 0.461 71 I N 2.089 122.745 120.570 0.143 0.000 2.466 71 I HA 0.214 4.386 4.170 0.004 0.000 0.289 71 I C -0.085 176.038 176.117 0.010 0.000 1.026 71 I CA -0.519 60.811 61.300 0.051 0.000 1.078 71 I CB 2.045 40.055 38.000 0.017 0.000 1.249 71 I HN 0.414 nan 8.210 nan 0.000 0.429 72 S N 3.499 119.195 115.700 -0.006 0.000 2.572 72 S HA 0.490 4.962 4.470 0.004 0.000 0.279 72 S C 0.245 174.815 174.600 -0.051 0.000 1.341 72 S CA -0.577 57.604 58.200 -0.031 0.000 1.043 72 S CB 0.916 64.097 63.200 -0.031 0.000 0.887 72 S HN 0.671 nan 8.310 nan 0.000 0.516 73 A N 1.986 124.773 122.820 -0.055 0.000 2.363 73 A HA 0.454 4.777 4.320 0.004 0.000 0.270 73 A C 1.170 178.711 177.584 -0.072 0.000 1.121 73 A CA -0.228 51.766 52.037 -0.071 0.000 0.800 73 A CB 0.333 19.305 19.000 -0.047 0.000 1.052 73 A HN 0.897 nan 8.150 nan 0.000 0.493 74 S N 1.590 117.227 115.700 -0.104 0.000 2.468 74 S HA 0.230 4.702 4.470 0.004 0.000 0.226 74 S C 0.596 175.161 174.600 -0.058 0.000 1.051 74 S CA 0.526 58.675 58.200 -0.087 0.000 0.943 74 S CB 0.023 63.156 63.200 -0.112 0.000 0.810 74 S HN 0.671 nan 8.310 nan 0.000 0.509 75 K N 0.285 120.643 120.400 -0.070 0.000 2.523 75 K HA 0.596 4.918 4.320 0.004 0.000 0.257 75 K C -1.785 174.838 176.600 0.038 0.000 0.932 75 K CA -0.292 55.991 56.287 -0.007 0.000 0.812 75 K CB 2.330 34.818 32.500 -0.020 0.000 1.326 75 K HN 0.105 nan 8.250 nan 0.000 0.433 76 S N 2.668 118.440 115.700 0.119 0.000 2.532 76 S HA 0.579 5.051 4.470 0.004 0.000 0.299 76 S C -0.892 173.826 174.600 0.197 0.000 1.105 76 S CA -0.658 57.655 58.200 0.189 0.000 1.018 76 S CB 0.782 64.140 63.200 0.263 0.000 1.021 76 S HN 0.415 nan 8.310 nan 0.000 0.483 77 I N 3.141 123.846 120.570 0.225 0.000 2.466 77 I HA 0.330 4.502 4.170 0.004 0.000 0.279 77 I C -0.546 175.723 176.117 0.253 0.000 1.033 77 I CA -0.763 60.673 61.300 0.226 0.000 1.123 77 I CB 1.431 39.584 38.000 0.254 0.000 1.237 77 I HN 0.240 nan 8.210 nan 0.000 0.460 78 V N 4.743 124.736 119.914 0.131 0.000 2.732 78 V HA 0.095 4.218 4.120 0.004 0.000 0.297 78 V C 0.753 176.921 176.094 0.124 0.000 1.060 78 V CA -0.462 61.889 62.300 0.084 0.000 1.038 78 V CB 1.003 32.793 31.823 -0.056 0.000 1.003 78 V HN 0.618 nan 8.190 nan 0.000 0.481 79 H N 7.312 126.327 119.070 -0.091 0.000 3.034 79 H HA 0.021 4.580 4.556 0.005 0.000 0.324 79 H C -1.354 173.880 175.328 -0.157 0.000 1.015 79 H CA -0.963 54.840 56.048 -0.409 0.000 1.429 79 H CB 1.568 30.956 29.762 -0.622 0.000 1.429 79 H HN 0.430 nan 8.280 nan 0.000 0.585 80 P HA -0.115 nan 4.420 nan 0.000 0.218 80 P C 0.586 177.860 177.300 -0.045 0.000 1.146 80 P CA 1.031 64.012 63.100 -0.199 0.000 0.813 80 P CB 0.389 31.954 31.700 -0.225 0.000 0.778 81 S N -2.021 113.754 115.700 0.125 0.000 2.602 81 S HA 0.108 4.581 4.470 0.004 0.000 0.240 81 S C 0.187 174.888 174.600 0.169 0.000 0.992 81 S CA -0.670 57.631 58.200 0.168 0.000 0.971 81 S CB -0.853 62.460 63.200 0.188 0.000 0.855 81 S HN 0.191 nan 8.310 nan 0.000 0.481 82 Y N 3.473 123.813 120.300 0.068 0.000 2.620 82 Y HA 0.118 4.670 4.550 0.004 0.000 0.330 82 Y C 0.276 176.167 175.900 -0.014 0.000 1.186 82 Y CA 0.222 58.324 58.100 0.002 0.000 1.467 82 Y CB 0.315 38.773 38.460 -0.004 0.000 1.262 82 Y HN 0.095 nan 8.280 nan 0.000 0.550 83 N N 4.091 122.398 118.700 -0.655 0.000 2.569 83 N HA 0.031 4.774 4.740 0.004 0.000 0.254 83 N C 0.307 175.265 175.510 -0.921 0.000 1.004 83 N CA 0.225 52.915 53.050 -0.600 0.000 0.904 83 N CB 1.379 39.691 38.487 -0.293 0.000 1.165 83 N HN 0.837 nan 8.380 nan 0.000 0.513 84 S N 2.708 117.846 115.700 -0.937 0.000 2.442 84 S HA -0.085 4.388 4.470 0.004 0.000 0.236 84 S C 1.125 175.538 174.600 -0.313 0.000 1.007 84 S CA 0.788 58.628 58.200 -0.601 0.000 0.965 84 S CB -0.194 62.875 63.200 -0.219 0.000 0.773 84 S HN 0.643 nan 8.310 nan 0.000 0.504 85 N N 1.034 119.558 118.700 -0.295 0.000 2.290 85 N HA -0.040 4.703 4.740 0.004 0.000 0.179 85 N C 1.650 176.998 175.510 -0.269 0.000 1.016 85 N CA 1.607 54.522 53.050 -0.226 0.000 0.871 85 N CB -0.097 38.285 38.487 -0.175 0.000 0.987 85 N HN 0.776 nan 8.380 nan 0.000 0.431 86 T N -1.818 112.562 114.554 -0.290 0.000 2.990 86 T HA 0.263 4.615 4.350 0.004 0.000 0.250 86 T C 0.980 175.451 174.700 -0.382 0.000 1.041 86 T CA -0.179 61.732 62.100 -0.316 0.000 1.010 86 T CB 0.349 69.092 68.868 -0.208 0.000 1.003 86 T HN 0.129 nan 8.240 nan 0.000 0.499 87 L N -0.024 121.021 121.223 -0.298 0.000 4.759 87 L HA -0.155 4.188 4.340 0.004 0.000 0.419 87 L C 0.054 176.940 176.870 0.027 0.000 1.093 87 L CA 0.178 54.946 54.840 -0.120 0.000 1.037 87 L CB -2.334 39.534 42.059 -0.318 0.000 2.095 87 L HN 0.427 nan 8.230 nan 0.000 0.739 88 N N 1.847 120.521 118.700 -0.043 0.000 2.483 88 N HA 0.147 4.890 4.740 0.004 0.000 0.264 88 N C 0.570 176.137 175.510 0.095 0.000 1.197 88 N CA 1.177 54.246 53.050 0.032 0.000 0.927 88 N CB 0.134 38.613 38.487 -0.014 0.000 1.065 88 N HN 0.305 nan 8.380 nan 0.000 0.461 89 N N 0.493 119.253 118.700 0.100 0.000 2.780 89 N HA -0.211 4.531 4.740 0.004 0.000 0.247 89 N C -1.601 173.904 175.510 -0.009 0.000 1.076 89 N CA 0.410 53.430 53.050 -0.049 0.000 0.688 89 N CB -1.025 37.354 38.487 -0.179 0.000 0.957 89 N HN 0.587 nan 8.380 nan 0.000 0.551 90 D N 1.273 121.700 120.400 0.046 0.000 2.551 90 D HA 0.415 5.057 4.640 0.004 0.000 0.223 90 D C -0.468 175.725 176.300 -0.178 0.000 1.144 90 D CA 0.102 54.094 54.000 -0.013 0.000 1.025 90 D CB 0.059 40.982 40.800 0.204 0.000 1.085 90 D HN 0.489 nan 8.370 nan 0.000 0.506 91 I N 2.445 122.843 120.570 -0.288 0.000 2.752 91 I HA 0.421 4.593 4.170 0.004 0.000 0.295 91 I C -1.744 174.330 176.117 -0.072 0.000 1.219 91 I CA -0.802 60.370 61.300 -0.214 0.000 1.030 91 I CB 1.678 39.411 38.000 -0.445 0.000 1.259 91 I HN 0.222 nan 8.210 nan 0.000 0.423 92 M N 7.556 127.194 119.600 0.063 0.000 2.520 92 M HA 0.575 5.057 4.480 0.004 0.000 0.283 92 M C -2.377 174.065 176.300 0.236 0.000 1.237 92 M CA -0.681 54.730 55.300 0.184 0.000 0.885 92 M CB 2.447 35.101 32.600 0.089 0.000 1.727 92 M HN 0.534 nan 8.290 nan 0.000 0.468 93 L N 3.940 125.338 121.223 0.291 0.000 2.341 93 L HA 0.640 4.983 4.340 0.004 0.000 0.278 93 L C -1.192 175.879 176.870 0.334 0.000 1.005 93 L CA -0.693 54.330 54.840 0.305 0.000 0.818 93 L CB 2.125 44.318 42.059 0.223 0.000 1.259 93 L HN 0.670 nan 8.230 nan 0.000 0.418 94 I N 3.186 123.937 120.570 0.302 0.000 2.418 94 I HA 0.351 4.523 4.170 0.004 0.000 0.287 94 I C -0.282 175.774 176.117 -0.101 0.000 1.008 94 I CA -0.538 60.831 61.300 0.115 0.000 1.104 94 I CB 1.893 39.933 38.000 0.066 0.000 1.264 94 I HN 0.500 nan 8.210 nan 0.000 0.438 95 K N 6.919 127.063 120.400 -0.428 0.000 2.183 95 K HA 0.577 4.899 4.320 0.004 0.000 0.274 95 K C -0.872 175.444 176.600 -0.473 0.000 1.009 95 K CA -0.604 55.115 56.287 -0.947 0.000 0.888 95 K CB 1.116 32.872 32.500 -1.240 0.000 1.078 95 K HN 0.560 nan 8.250 nan 0.000 0.459 96 L N 3.412 124.382 121.223 -0.422 0.000 2.371 96 L HA 0.105 4.447 4.340 0.004 0.000 0.272 96 L C 1.631 178.381 176.870 -0.200 0.000 1.124 96 L CA -0.455 54.250 54.840 -0.226 0.000 0.816 96 L CB 1.155 43.117 42.059 -0.161 0.000 1.129 96 L HN 0.627 nan 8.230 nan 0.000 0.448 97 K N 0.860 121.185 120.400 -0.126 0.000 2.103 97 K HA -0.080 4.243 4.320 0.004 0.000 0.207 97 K C 0.738 177.290 176.600 -0.081 0.000 1.048 97 K CA 1.296 57.527 56.287 -0.093 0.000 0.930 97 K CB -0.306 32.159 32.500 -0.059 0.000 0.716 97 K HN 0.899 nan 8.250 nan 0.000 0.444 98 S N -1.879 113.777 115.700 -0.072 0.000 2.564 98 S HA 0.753 5.225 4.470 0.004 0.000 0.274 98 S C -0.546 174.022 174.600 -0.053 0.000 1.124 98 S CA -0.718 57.450 58.200 -0.053 0.000 0.869 98 S CB 1.994 65.174 63.200 -0.033 0.000 1.105 98 S HN 0.379 nan 8.310 nan 0.000 0.472 99 A N 1.151 123.948 122.820 -0.039 0.000 2.498 99 A HA 0.646 4.968 4.320 0.004 0.000 0.239 99 A C 0.750 178.325 177.584 -0.014 0.000 1.068 99 A CA 0.043 52.065 52.037 -0.025 0.000 0.766 99 A CB -0.591 18.404 19.000 -0.008 0.000 1.003 99 A HN 1.652 nan 8.150 nan 0.000 0.497 100 A N 2.200 125.018 122.820 -0.003 0.000 2.351 100 A HA 0.547 4.870 4.320 0.004 0.000 0.257 100 A C 0.594 178.183 177.584 0.010 0.000 1.087 100 A CA -0.196 51.845 52.037 0.006 0.000 0.798 100 A CB 0.069 19.082 19.000 0.022 0.000 1.033 100 A HN 0.984 nan 8.150 nan 0.000 0.488 101 S N 1.532 117.235 115.700 0.005 0.000 2.430 101 S HA 0.423 4.895 4.470 0.004 0.000 0.289 101 S C -0.117 174.491 174.600 0.013 0.000 1.143 101 S CA -0.355 57.848 58.200 0.006 0.000 1.067 101 S CB 0.100 63.297 63.200 -0.005 0.000 0.964 101 S HN 0.490 nan 8.310 nan 0.000 0.485 102 L N 4.365 125.600 121.223 0.021 0.000 2.371 102 L HA 0.455 4.798 4.340 0.004 0.000 0.272 102 L C 0.456 177.339 176.870 0.021 0.000 1.124 102 L CA -0.399 54.458 54.840 0.029 0.000 0.816 102 L CB 0.166 42.247 42.059 0.037 0.000 1.129 102 L HN 0.756 nan 8.230 nan 0.000 0.448 103 N N -0.921 117.792 118.700 0.022 0.000 3.588 103 N HA 0.137 4.879 4.740 0.004 0.000 0.340 103 N C 0.335 175.857 175.510 0.020 0.000 1.609 103 N CA -0.187 52.873 53.050 0.016 0.000 0.811 103 N CB 0.283 38.774 38.487 0.008 0.000 2.184 103 N HN 0.317 nan 8.380 nan 0.000 0.577 104 S N -0.892 114.817 115.700 0.015 0.000 2.423 104 S HA 0.002 4.474 4.470 0.004 0.000 0.231 104 S C 1.350 175.959 174.600 0.015 0.000 1.014 104 S CA 0.751 58.961 58.200 0.016 0.000 0.965 104 S CB -0.311 62.896 63.200 0.012 0.000 0.785 104 S HN 0.529 nan 8.310 nan 0.000 0.495 105 R N 0.019 120.526 120.500 0.012 0.000 2.254 105 R HA 0.370 4.713 4.340 0.004 0.000 0.193 105 R C -0.585 175.723 176.300 0.015 0.000 0.929 105 R CA 0.230 56.335 56.100 0.009 0.000 1.038 105 R CB 0.696 31.000 30.300 0.007 0.000 1.009 105 R HN 0.279 nan 8.270 nan 0.000 0.512 106 V N 1.010 120.939 119.914 0.025 0.000 2.349 106 V HA 0.730 4.853 4.120 0.004 0.000 0.284 106 V C -0.588 175.538 176.094 0.055 0.000 1.014 106 V CA -0.795 61.529 62.300 0.040 0.000 0.826 106 V CB 1.210 33.054 31.823 0.034 0.000 1.009 106 V HN 0.196 nan 8.190 nan 0.000 0.431 107 A N 3.575 126.443 122.820 0.081 0.000 2.566 107 A HA 0.956 5.279 4.320 0.004 0.000 0.292 107 A C -0.167 177.505 177.584 0.148 0.000 1.112 107 A CA -0.347 51.751 52.037 0.102 0.000 0.707 107 A CB 2.091 21.152 19.000 0.101 0.000 1.302 107 A HN 0.941 nan 8.150 nan 0.000 0.409 108 S N -0.056 115.718 115.700 0.124 0.000 2.687 108 S HA 0.752 5.224 4.470 0.004 0.000 0.283 108 S C -0.362 174.295 174.600 0.096 0.000 1.170 108 S CA -0.398 57.876 58.200 0.123 0.000 1.008 108 S CB 1.145 64.399 63.200 0.089 0.000 1.026 108 S HN 1.307 nan 8.310 nan 0.000 0.541 109 I N 1.883 122.470 120.570 0.029 0.000 2.493 109 I HA 0.498 4.671 4.170 0.004 0.000 0.298 109 I C 0.036 176.110 176.117 -0.072 0.000 0.998 109 I CA -0.140 61.085 61.300 -0.124 0.000 1.137 109 I CB 2.024 39.750 38.000 -0.457 0.000 1.310 109 I HN 0.933 nan 8.210 nan 0.000 0.445 110 S N 6.682 122.338 115.700 -0.073 0.000 2.632 110 S HA 0.612 5.084 4.470 0.004 0.000 0.271 110 S C -0.132 174.442 174.600 -0.044 0.000 1.260 110 S CA -0.901 57.275 58.200 -0.040 0.000 1.010 110 S CB 0.828 64.012 63.200 -0.028 0.000 0.965 110 S HN 0.567 nan 8.310 nan 0.000 0.534 111 L N 2.180 123.390 121.223 -0.021 0.000 2.395 111 L HA 0.413 4.755 4.340 0.004 0.000 0.269 111 L C -1.977 174.888 176.870 -0.009 0.000 1.133 111 L CA -2.163 52.674 54.840 -0.005 0.000 0.812 111 L CB 0.378 42.441 42.059 0.006 0.000 1.125 111 L HN 0.472 nan 8.230 nan 0.000 0.452 112 P HA 0.077 nan 4.420 nan 0.000 0.275 112 P C 0.161 177.457 177.300 -0.007 0.000 1.228 112 P CA -0.306 62.787 63.100 -0.011 0.000 0.786 112 P CB 0.879 32.573 31.700 -0.010 0.000 0.927 113 T N -2.318 112.227 114.554 -0.014 0.000 3.044 113 T HA 0.177 4.530 4.350 0.004 0.000 0.250 113 T C 0.712 175.402 174.700 -0.015 0.000 1.081 113 T CA 0.164 62.257 62.100 -0.012 0.000 1.040 113 T CB -0.276 68.584 68.868 -0.013 0.000 0.962 113 T HN 0.628 nan 8.240 nan 0.000 0.506 114 S N -0.600 115.086 115.700 -0.023 0.000 2.588 114 S HA 0.548 5.020 4.470 0.004 0.000 0.269 114 S C -0.741 173.833 174.600 -0.044 0.000 1.157 114 S CA -1.118 57.064 58.200 -0.030 0.000 0.824 114 S CB 0.796 63.978 63.200 -0.031 0.000 1.126 114 S HN 0.317 nan 8.310 nan 0.000 0.464 115 c N 2.152 120.720 118.600 -0.054 0.000 2.601 115 c HA 0.793 5.366 4.570 0.004 0.000 0.409 115 c C 1.329 175.352 174.090 -0.112 0.000 1.293 115 c CA -0.069 56.209 56.329 -0.085 0.000 2.101 115 c CB -0.377 42.087 42.510 -0.076 0.000 2.639 115 c HN 1.032 nan 8.230 nan 0.000 0.592 116 A N 3.259 125.976 122.820 -0.172 0.000 2.340 116 A HA 0.606 4.929 4.320 0.004 0.000 0.268 116 A C 0.429 177.906 177.584 -0.179 0.000 1.100 116 A CA -0.229 51.701 52.037 -0.178 0.000 0.803 116 A CB 0.287 19.151 19.000 -0.227 0.000 1.043 116 A HN 1.034 nan 8.150 nan 0.000 0.488 117 S N 1.024 116.647 115.700 -0.129 0.000 2.646 117 S HA 0.689 5.162 4.470 0.004 0.000 0.276 117 S C 0.430 174.966 174.600 -0.106 0.000 1.222 117 S CA -0.227 57.911 58.200 -0.103 0.000 1.014 117 S CB 1.233 64.393 63.200 -0.068 0.000 0.991 117 S HN 1.715 nan 8.310 nan 0.000 0.533 118 A N 0.507 123.280 122.820 -0.079 0.000 2.555 118 A HA 0.489 4.812 4.320 0.004 0.000 0.233 118 A C 1.561 179.112 177.584 -0.056 0.000 1.060 118 A CA 0.265 52.266 52.037 -0.061 0.000 0.759 118 A CB -1.349 17.632 19.000 -0.032 0.000 0.995 118 A HN 2.380 nan 8.150 nan 0.000 0.506 119 G N 0.973 109.739 108.800 -0.056 0.000 2.241 119 G HA2 -0.219 3.744 3.960 0.004 0.000 0.244 119 G HA3 -0.219 3.744 3.960 0.004 0.000 0.244 119 G C 0.510 175.377 174.900 -0.055 0.000 0.998 119 G CA 0.527 45.597 45.100 -0.050 0.000 0.621 119 G HN 1.320 nan 8.290 nan 0.000 0.519 120 T N 1.532 116.044 114.554 -0.071 0.000 2.888 120 T HA 0.441 4.794 4.350 0.004 0.000 0.301 120 T C 0.351 175.011 174.700 -0.067 0.000 1.001 120 T CA 0.410 62.467 62.100 -0.071 0.000 1.147 120 T CB 1.542 70.354 68.868 -0.094 0.000 0.931 120 T HN 0.447 nan 8.240 nan 0.000 0.541 121 Q N 1.542 121.315 119.800 -0.044 0.000 2.314 121 Q HA 0.393 4.736 4.340 0.004 0.000 0.258 121 Q C -0.951 175.032 176.000 -0.027 0.000 0.954 121 Q CA -0.037 55.749 55.803 -0.028 0.000 0.890 121 Q CB 0.359 29.096 28.738 -0.002 0.000 1.210 121 Q HN 0.808 nan 8.270 nan 0.000 0.410 122 c N 2.667 121.253 118.600 -0.023 0.000 2.971 122 c HA 0.680 5.253 4.570 0.004 0.000 0.310 122 c C -1.135 172.963 174.090 0.013 0.000 1.285 122 c CA -1.018 55.300 56.329 -0.019 0.000 1.593 122 c CB 1.251 43.732 42.510 -0.049 0.000 2.076 122 c HN 0.851 nan 8.230 nan 0.000 0.472 123 L N 2.255 123.493 121.223 0.026 0.000 2.305 123 L HA 0.733 5.076 4.340 0.004 0.000 0.284 123 L C -0.939 175.949 176.870 0.029 0.000 1.013 123 L CA 0.050 54.920 54.840 0.050 0.000 0.819 123 L CB 0.452 42.562 42.059 0.085 0.000 1.227 123 L HN 0.585 nan 8.230 nan 0.000 0.417 124 I N 4.376 124.949 120.570 0.005 0.000 2.404 124 I HA 0.601 4.773 4.170 0.004 0.000 0.293 124 I C -0.266 175.826 176.117 -0.040 0.000 0.992 124 I CA -0.308 60.988 61.300 -0.006 0.000 1.149 124 I CB 1.928 39.919 38.000 -0.014 0.000 1.315 124 I HN 0.728 nan 8.210 nan 0.000 0.446 125 S N 3.583 119.254 115.700 -0.049 0.000 2.595 125 S HA 1.016 5.489 4.470 0.004 0.000 0.281 125 S C -0.502 173.990 174.600 -0.180 0.000 1.117 125 S CA -0.684 57.414 58.200 -0.170 0.000 0.873 125 S CB 2.508 65.576 63.200 -0.220 0.000 1.108 125 S HN 1.105 nan 8.310 nan 0.000 0.477 126 G N -0.133 108.463 108.800 -0.340 0.000 2.316 126 G HA2 0.379 4.342 3.960 0.004 0.000 0.296 126 G HA3 0.379 4.342 3.960 0.004 0.000 0.296 126 G C -1.394 173.267 174.900 -0.399 0.000 1.399 126 G CA -0.793 44.128 45.100 -0.298 0.000 0.833 126 G HN 0.645 nan 8.290 nan 0.000 0.565 127 W N 1.215 122.472 121.300 -0.072 0.000 3.067 127 W HA 0.412 5.075 4.660 0.006 0.000 0.417 127 W C 0.963 177.479 176.519 -0.005 0.000 1.029 127 W CA -0.080 57.183 57.345 -0.138 0.000 1.992 127 W CB 0.936 30.141 29.460 -0.425 0.000 1.122 127 W HN 0.795 nan 8.180 nan 0.000 0.681 128 G N 1.009 109.915 108.800 0.177 0.000 2.588 128 G HA2 -0.009 3.954 3.960 0.004 0.000 0.281 128 G HA3 -0.009 3.954 3.960 0.004 0.000 0.281 128 G C -0.040 174.736 174.900 -0.205 0.000 1.236 128 G CA -0.483 44.699 45.100 0.136 0.000 0.969 128 G HN -0.066 nan 8.290 nan 0.000 0.504 129 N N -0.754 117.630 118.700 -0.526 0.000 2.356 129 N HA -0.026 4.716 4.740 0.004 0.000 0.252 129 N C 1.512 176.838 175.510 -0.308 0.000 1.241 129 N CA 0.852 53.453 53.050 -0.748 0.000 0.861 129 N CB 0.967 39.127 38.487 -0.546 0.000 1.075 129 N HN 0.491 nan 8.380 nan 0.000 0.461 130 T N -0.783 113.618 114.554 -0.255 0.000 3.069 130 T HA 0.218 4.571 4.350 0.004 0.000 0.252 130 T C 0.164 174.814 174.700 -0.083 0.000 1.053 130 T CA 0.015 62.041 62.100 -0.123 0.000 0.964 130 T CB 0.151 68.966 68.868 -0.088 0.000 1.005 130 T HN 0.164 nan 8.240 nan 0.000 0.532 131 K N 1.656 122.000 120.400 -0.094 0.000 2.159 131 K HA 0.498 4.820 4.320 0.004 0.000 0.266 131 K C 1.064 177.647 176.600 -0.029 0.000 0.975 131 K CA -0.411 55.848 56.287 -0.047 0.000 0.865 131 K CB 1.793 34.274 32.500 -0.032 0.000 1.087 131 K HN 0.080 nan 8.250 nan 0.000 0.446 132 S N 1.697 117.390 115.700 -0.012 0.000 2.349 132 S HA -0.091 4.381 4.470 0.004 0.000 0.216 132 S C 0.558 175.163 174.600 0.009 0.000 1.033 132 S CA 1.270 59.471 58.200 0.002 0.000 1.021 132 S CB 0.079 63.282 63.200 0.006 0.000 0.968 132 S HN 0.524 nan 8.310 nan 0.000 0.426 133 S N 0.242 115.948 115.700 0.010 0.000 2.653 133 S HA 0.673 5.145 4.470 0.004 0.000 0.272 133 S C -0.331 174.279 174.600 0.017 0.000 1.221 133 S CA 0.031 58.241 58.200 0.017 0.000 1.149 133 S CB 0.462 63.674 63.200 0.021 0.000 1.029 133 S HN 0.933 nan 8.310 nan 0.000 0.481 134 G N 1.726 110.537 108.800 0.020 0.000 2.324 134 G HA2 0.390 4.352 3.960 0.004 0.000 0.293 134 G HA3 0.390 4.352 3.960 0.004 0.000 0.293 134 G C -1.505 173.414 174.900 0.031 0.000 1.297 134 G CA -0.582 44.533 45.100 0.025 0.000 0.853 134 G HN 0.434 nan 8.290 nan 0.000 0.535 135 T N 0.345 114.929 114.554 0.050 0.000 2.949 135 T HA 0.672 5.025 4.350 0.004 0.000 0.300 135 T C -0.817 173.937 174.700 0.090 0.000 0.988 135 T CA -0.238 61.915 62.100 0.088 0.000 0.993 135 T CB 1.393 70.379 68.868 0.198 0.000 0.984 135 T HN 1.081 nan 8.240 nan 0.000 0.442 136 S N 3.087 118.795 115.700 0.013 0.000 2.737 136 S HA 0.529 5.002 4.470 0.004 0.000 0.269 136 S C -1.582 172.972 174.600 -0.077 0.000 1.150 136 S CA -0.571 57.648 58.200 0.031 0.000 1.077 136 S CB 0.349 63.552 63.200 0.006 0.000 1.075 136 S HN 0.575 nan 8.310 nan 0.000 0.476 137 Y N 5.130 125.459 120.300 0.049 0.000 2.326 137 Y HA 0.475 5.029 4.550 0.005 0.000 0.337 137 Y C -1.552 174.385 175.900 0.063 0.000 1.023 137 Y CA -1.421 56.718 58.100 0.064 0.000 1.143 137 Y CB 1.177 39.679 38.460 0.071 0.000 1.183 137 Y HN 0.509 nan 8.280 nan 0.000 0.485 138 P HA 0.168 nan 4.420 nan 0.000 0.278 138 P C -0.600 176.822 177.300 0.202 0.000 1.258 138 P CA -0.280 62.900 63.100 0.134 0.000 0.811 138 P CB 1.757 33.501 31.700 0.074 0.000 1.063 139 D N -0.804 119.700 120.400 0.173 0.000 2.388 139 D HA 0.060 4.702 4.640 0.004 0.000 0.208 139 D C 0.609 177.086 176.300 0.294 0.000 1.035 139 D CA 0.560 54.661 54.000 0.167 0.000 0.875 139 D CB 0.505 41.359 40.800 0.090 0.000 0.984 139 D HN 0.243 nan 8.370 nan 0.000 0.508 140 V N -0.764 119.308 119.914 0.264 0.000 2.713 140 V HA 0.375 4.498 4.120 0.004 0.000 0.307 140 V C 0.276 176.388 176.094 0.031 0.000 1.052 140 V CA -1.063 61.377 62.300 0.233 0.000 0.967 140 V CB 2.229 34.110 31.823 0.097 0.000 1.019 140 V HN -0.094 nan 8.190 nan 0.000 0.459 141 L N 3.509 124.610 121.223 -0.202 0.000 2.462 141 L HA 0.334 4.676 4.340 0.004 0.000 0.272 141 L C 0.109 176.703 176.870 -0.460 0.000 1.166 141 L CA 0.206 54.579 54.840 -0.777 0.000 0.880 141 L CB 0.730 42.339 42.059 -0.750 0.000 1.142 141 L HN 0.797 nan 8.230 nan 0.000 0.473 142 K N 3.678 123.790 120.400 -0.480 0.000 2.156 142 K HA 0.452 4.775 4.320 0.004 0.000 0.254 142 K C -0.902 175.436 176.600 -0.437 0.000 0.950 142 K CA -0.417 55.649 56.287 -0.367 0.000 0.849 142 K CB 2.016 34.369 32.500 -0.245 0.000 1.100 142 K HN 0.573 nan 8.250 nan 0.000 0.434 143 c N 1.713 119.962 118.600 -0.584 0.000 2.779 143 c HA 0.717 5.289 4.570 0.004 0.000 0.314 143 c C -0.989 172.821 174.090 -0.467 0.000 1.231 143 c CA -0.810 55.140 56.329 -0.632 0.000 1.652 143 c CB 1.328 43.262 42.510 -0.961 0.000 2.198 143 c HN 0.780 nan 8.230 nan 0.000 0.483 144 L N 2.488 123.619 121.223 -0.154 0.000 2.562 144 L HA 0.461 4.803 4.340 0.004 0.000 0.266 144 L C -1.061 175.894 176.870 0.141 0.000 0.949 144 L CA -0.137 54.745 54.840 0.069 0.000 0.879 144 L CB 0.995 43.089 42.059 0.059 0.000 1.278 144 L HN 0.619 nan 8.230 nan 0.000 0.404 145 K N 4.273 124.812 120.400 0.232 0.000 2.227 145 K HA 0.843 5.166 4.320 0.004 0.000 0.280 145 K C -0.746 175.981 176.600 0.213 0.000 1.041 145 K CA -0.258 56.139 56.287 0.182 0.000 0.905 145 K CB 1.550 34.153 32.500 0.171 0.000 1.068 145 K HN 0.708 nan 8.250 nan 0.000 0.470 146 A N 4.463 127.348 122.820 0.107 0.000 2.549 146 A HA 0.614 4.936 4.320 0.004 0.000 0.297 146 A C -2.817 174.704 177.584 -0.106 0.000 1.061 146 A CA -1.545 50.490 52.037 -0.005 0.000 0.690 146 A CB 1.612 20.614 19.000 0.004 0.000 1.287 146 A HN 0.407 nan 8.150 nan 0.000 0.402 147 P HA 0.526 nan 4.420 nan 0.000 0.284 147 P C -0.577 176.654 177.300 -0.116 0.000 1.258 147 P CA -0.404 62.607 63.100 -0.149 0.000 0.824 147 P CB 0.819 32.422 31.700 -0.162 0.000 1.038 148 I N 2.010 122.536 120.570 -0.073 0.000 2.556 148 I HA 0.087 4.260 4.170 0.004 0.000 0.284 148 I C 0.894 177.002 176.117 -0.015 0.000 1.114 148 I CA -0.166 61.124 61.300 -0.018 0.000 1.418 148 I CB 0.088 38.009 38.000 -0.131 0.000 1.394 148 I HN 0.131 nan 8.210 nan 0.000 0.552 149 L N 5.018 126.266 121.223 0.042 0.000 2.431 149 L HA 0.321 4.664 4.340 0.004 0.000 0.260 149 L C 0.671 177.563 176.870 0.036 0.000 1.098 149 L CA -0.570 54.282 54.840 0.019 0.000 0.800 149 L CB 1.316 43.393 42.059 0.029 0.000 1.210 149 L HN 0.668 nan 8.230 nan 0.000 0.465 150 S N -1.159 114.554 115.700 0.021 0.000 2.576 150 S HA 0.024 4.497 4.470 0.004 0.000 0.276 150 S C 0.561 175.189 174.600 0.048 0.000 1.339 150 S CA -0.684 57.530 58.200 0.024 0.000 1.039 150 S CB 0.992 64.200 63.200 0.013 0.000 0.902 150 S HN 0.581 nan 8.310 nan 0.000 0.516 151 D N 1.951 122.380 120.400 0.049 0.000 2.116 151 D HA -0.154 4.488 4.640 0.004 0.000 0.193 151 D C 2.302 178.639 176.300 0.061 0.000 0.998 151 D CA 2.068 56.107 54.000 0.066 0.000 0.836 151 D CB -0.665 40.169 40.800 0.056 0.000 0.951 151 D HN 0.766 nan 8.370 nan 0.000 0.449 152 S N 0.339 116.064 115.700 0.042 0.000 2.368 152 S HA -0.171 4.302 4.470 0.004 0.000 0.225 152 S C 2.110 176.731 174.600 0.034 0.000 1.030 152 S CA 2.020 60.242 58.200 0.036 0.000 0.999 152 S CB -0.410 62.804 63.200 0.024 0.000 0.844 152 S HN 0.263 nan 8.310 nan 0.000 0.459 153 S N 0.183 115.901 115.700 0.030 0.000 2.428 153 S HA -0.081 4.391 4.470 0.004 0.000 0.230 153 S C 2.147 176.764 174.600 0.030 0.000 1.014 153 S CA 0.742 58.954 58.200 0.019 0.000 0.957 153 S CB -1.275 61.931 63.200 0.012 0.000 0.784 153 S HN 0.717 nan 8.310 nan 0.000 0.499 154 c N 2.025 120.664 118.600 0.065 0.000 2.453 154 c HA 0.111 4.683 4.570 0.004 0.000 0.277 154 c C 2.671 176.853 174.090 0.153 0.000 1.262 154 c CA 1.137 57.536 56.329 0.116 0.000 1.718 154 c CB -1.170 41.418 42.510 0.130 0.000 2.031 154 c HN 0.661 nan 8.230 nan 0.000 0.480 155 K N 0.373 120.846 120.400 0.122 0.000 2.217 155 K HA -0.054 4.269 4.320 0.004 0.000 0.202 155 K C 2.264 178.912 176.600 0.080 0.000 1.051 155 K CA 1.427 57.788 56.287 0.123 0.000 0.952 155 K CB -0.152 32.404 32.500 0.094 0.000 0.736 155 K HN 0.412 nan 8.250 nan 0.000 0.453 156 S N 0.705 116.427 115.700 0.037 0.000 2.387 156 S HA -0.074 4.399 4.470 0.004 0.000 0.226 156 S C 2.014 176.583 174.600 -0.052 0.000 1.026 156 S CA 1.078 59.278 58.200 -0.000 0.000 0.972 156 S CB -0.027 63.168 63.200 -0.008 0.000 0.814 156 S HN 0.420 nan 8.310 nan 0.000 0.477 157 A N -0.116 122.631 122.820 -0.121 0.000 1.968 157 A HA 0.094 4.417 4.320 0.004 0.000 0.217 157 A C 0.380 177.643 177.584 -0.535 0.000 1.169 157 A CA 0.823 52.634 52.037 -0.376 0.000 0.638 157 A CB -0.251 18.423 19.000 -0.543 0.000 0.812 157 A HN 0.571 nan 8.150 nan 0.000 0.446 158 Y N -0.317 120.024 120.300 0.067 0.000 2.584 158 Y HA 0.326 4.879 4.550 0.006 0.000 0.358 158 Y C -2.723 173.241 175.900 0.106 0.000 1.028 158 Y CA -2.699 55.475 58.100 0.123 0.000 1.148 158 Y CB 0.615 39.203 38.460 0.214 0.000 1.126 158 Y HN 0.104 nan 8.280 nan 0.000 0.658 159 P HA 0.069 nan 4.420 nan 0.000 0.263 159 P C 1.039 178.407 177.300 0.113 0.000 1.195 159 P CA 1.205 64.372 63.100 0.113 0.000 0.762 159 P CB 0.844 32.583 31.700 0.064 0.000 0.799 160 G N 3.009 111.866 108.800 0.095 0.000 2.175 160 G HA2 -0.327 3.635 3.960 0.004 0.000 0.265 160 G HA3 -0.327 3.635 3.960 0.004 0.000 0.265 160 G C 0.770 175.715 174.900 0.076 0.000 0.979 160 G CA 0.299 45.441 45.100 0.070 0.000 0.663 160 G HN 0.601 nan 8.290 nan 0.000 0.533 161 Q N -0.922 118.958 119.800 0.133 0.000 2.350 161 Q HA 0.301 4.643 4.340 0.004 0.000 0.225 161 Q C 0.845 176.952 176.000 0.180 0.000 0.878 161 Q CA 0.034 55.911 55.803 0.123 0.000 0.935 161 Q CB 0.922 29.761 28.738 0.169 0.000 1.099 161 Q HN 0.524 nan 8.270 nan 0.000 0.527 162 I N 2.944 123.638 120.570 0.208 0.000 2.352 162 I HA 0.105 4.277 4.170 0.004 0.000 0.290 162 I C 0.914 177.110 176.117 0.132 0.000 1.036 162 I CA 0.231 61.649 61.300 0.198 0.000 1.336 162 I CB 0.614 38.729 38.000 0.192 0.000 1.407 162 I HN 0.058 nan 8.210 nan 0.000 0.497 163 T N 1.449 116.080 114.554 0.128 0.000 2.910 163 T HA 0.264 4.617 4.350 0.004 0.000 0.279 163 T C 1.159 175.916 174.700 0.096 0.000 0.989 163 T CA -0.190 61.965 62.100 0.091 0.000 0.968 163 T CB 1.336 70.248 68.868 0.073 0.000 1.135 163 T HN 0.574 nan 8.240 nan 0.000 0.562 164 S N 0.066 115.806 115.700 0.067 0.000 2.555 164 S HA -0.014 4.458 4.470 0.004 0.000 0.230 164 S C 0.985 175.627 174.600 0.070 0.000 0.978 164 S CA 0.083 58.318 58.200 0.058 0.000 0.934 164 S CB -0.618 62.597 63.200 0.025 0.000 0.766 164 S HN 0.679 nan 8.310 nan 0.000 0.533 165 N N 0.796 119.553 118.700 0.095 0.000 2.235 165 N HA 0.389 5.131 4.740 0.004 0.000 0.209 165 N C -0.427 175.218 175.510 0.225 0.000 1.122 165 N CA 0.248 53.384 53.050 0.143 0.000 0.845 165 N CB 0.272 38.855 38.487 0.162 0.000 1.004 165 N HN 0.532 nan 8.380 nan 0.000 0.499 166 M N 0.155 119.877 119.600 0.203 0.000 2.572 166 M HA 0.467 4.949 4.480 0.004 0.000 0.299 166 M C -1.255 175.191 176.300 0.244 0.000 1.205 166 M CA -1.052 54.353 55.300 0.175 0.000 0.876 166 M CB 2.615 35.302 32.600 0.144 0.000 1.728 166 M HN -0.045 nan 8.290 nan 0.000 0.458 167 F N -0.940 119.067 119.950 0.095 0.000 2.613 167 F HA 0.850 5.378 4.527 0.002 0.000 0.310 167 F C -1.498 174.366 175.800 0.106 0.000 1.085 167 F CA -1.170 56.881 58.000 0.085 0.000 0.945 167 F CB 0.870 39.914 39.000 0.073 0.000 1.298 167 F HN 0.499 nan 8.300 nan 0.000 0.455 168 c N 2.237 120.979 118.600 0.237 0.000 2.365 168 c HA 0.983 5.555 4.570 0.004 0.000 0.349 168 c C 0.132 174.403 174.090 0.302 0.000 1.191 168 c CA -0.066 56.359 56.329 0.160 0.000 2.114 168 c CB 0.630 43.206 42.510 0.110 0.000 2.367 168 c HN 1.114 nan 8.230 nan 0.000 0.530 169 A N 1.681 124.656 122.820 0.258 0.000 2.520 169 A HA 0.969 5.291 4.320 0.004 0.000 0.298 169 A C -0.173 177.458 177.584 0.079 0.000 1.051 169 A CA 0.407 52.520 52.037 0.126 0.000 0.690 169 A CB 1.233 20.223 19.000 -0.016 0.000 1.281 169 A HN 2.169 nan 8.150 nan 0.000 0.402 170 G N -0.198 108.535 108.800 -0.111 0.000 2.236 170 G HA2 0.362 4.324 3.960 0.004 0.000 0.231 170 G HA3 0.362 4.324 3.960 0.004 0.000 0.231 170 G C -1.731 172.854 174.900 -0.526 0.000 1.334 170 G CA -0.375 44.616 45.100 -0.182 0.000 1.137 170 G HN 1.270 nan 8.290 nan 0.000 0.482 171 Y N 0.505 120.834 120.300 0.048 0.000 2.361 171 Y HA 0.593 5.143 4.550 -0.001 0.000 0.337 171 Y C 1.413 177.327 175.900 0.023 0.000 0.965 171 Y CA -0.884 57.235 58.100 0.032 0.000 1.091 171 Y CB 1.859 40.335 38.460 0.026 0.000 1.182 171 Y HN 0.415 nan 8.280 nan 0.000 0.450 172 L N 1.964 123.255 121.223 0.113 0.000 2.275 172 L HA -0.117 4.226 4.340 0.004 0.000 0.215 172 L C 2.082 178.995 176.870 0.071 0.000 1.119 172 L CA 1.010 55.888 54.840 0.064 0.000 0.790 172 L CB -0.087 41.989 42.059 0.028 0.000 0.919 172 L HN 0.735 nan 8.230 nan 0.000 0.443 173 E N 1.043 121.306 120.200 0.105 0.000 2.427 173 E HA 0.061 4.413 4.350 0.004 0.000 0.196 173 E C 1.051 177.686 176.600 0.059 0.000 1.028 173 E CA 0.821 57.263 56.400 0.069 0.000 0.864 173 E CB -0.002 29.737 29.700 0.064 0.000 0.813 173 E HN 0.346 nan 8.360 nan 0.000 0.514 174 G N 0.160 109.015 108.800 0.091 0.000 2.681 174 G HA2 -0.086 3.876 3.960 0.004 0.000 0.220 174 G HA3 -0.086 3.876 3.960 0.004 0.000 0.220 174 G C 0.809 175.733 174.900 0.040 0.000 1.353 174 G CA 0.694 45.835 45.100 0.069 0.000 0.872 174 G HN 1.003 nan 8.290 nan 0.000 0.557 175 G N -1.490 107.321 108.800 0.019 0.000 2.284 175 G HA2 -0.082 3.880 3.960 0.004 0.000 0.261 175 G HA3 -0.082 3.880 3.960 0.004 0.000 0.261 175 G C 0.337 175.225 174.900 -0.021 0.000 0.997 175 G CA 2.006 47.098 45.100 -0.013 0.000 0.621 175 G HN 2.096 nan 8.290 nan 0.000 0.534 176 K N -0.213 120.194 120.400 0.010 0.000 2.565 176 K HA 0.735 5.058 4.320 0.004 0.000 0.249 176 K C -1.667 175.032 176.600 0.166 0.000 0.958 176 K CA -0.873 55.439 56.287 0.041 0.000 0.806 176 K CB 2.921 35.365 32.500 -0.092 0.000 1.194 176 K HN 0.085 nan 8.250 nan 0.000 0.434 177 D N 0.879 121.354 120.400 0.126 0.000 2.738 177 D HA 0.206 4.849 4.640 0.004 0.000 0.308 177 D C -0.981 175.381 176.300 0.103 0.000 1.311 177 D CA -0.159 53.923 54.000 0.137 0.000 0.799 177 D CB 1.915 42.776 40.800 0.101 0.000 1.332 177 D HN 0.578 nan 8.370 nan 0.000 0.441 178 S N -0.629 115.144 115.700 0.120 0.000 2.707 178 S HA 0.808 5.280 4.470 0.004 0.000 0.276 178 S C 0.048 174.678 174.600 0.050 0.000 1.179 178 S CA -0.452 57.805 58.200 0.096 0.000 0.992 178 S CB 1.585 64.876 63.200 0.151 0.000 1.030 178 S HN 0.722 nan 8.310 nan 0.000 0.554 179 c N -0.334 118.295 118.600 0.049 0.000 3.272 179 c HA 0.403 4.975 4.570 0.004 0.000 0.363 179 c C -1.370 172.774 174.090 0.089 0.000 1.514 179 c CA -0.661 55.694 56.329 0.044 0.000 1.185 179 c CB 0.959 43.471 42.510 0.003 0.000 1.716 179 c HN 0.977 nan 8.230 nan 0.000 0.440 180 Q N 1.080 120.949 119.800 0.114 0.000 2.304 180 Q HA 0.331 4.673 4.340 0.004 0.000 0.315 180 Q C 1.047 177.219 176.000 0.287 0.000 1.075 180 Q CA 1.353 57.276 55.803 0.201 0.000 0.988 180 Q CB -0.263 28.619 28.738 0.240 0.000 1.146 180 Q HN 1.654 nan 8.270 nan 0.000 0.383 181 G N 3.100 112.104 108.800 0.339 0.000 2.254 181 G HA2 -0.213 3.749 3.960 0.004 0.000 0.225 181 G HA3 -0.213 3.749 3.960 0.004 0.000 0.225 181 G C 0.366 175.509 174.900 0.405 0.000 1.003 181 G CA 0.135 45.510 45.100 0.458 0.000 0.622 181 G HN 0.591 nan 8.290 nan 0.000 0.507 182 D N 1.098 121.657 120.400 0.266 0.000 2.350 182 D HA 0.216 4.859 4.640 0.004 0.000 0.213 182 D C 1.218 177.632 176.300 0.189 0.000 1.031 182 D CA 0.581 54.708 54.000 0.212 0.000 0.861 182 D CB 0.247 41.128 40.800 0.136 0.000 0.926 182 D HN 0.343 nan 8.370 nan 0.000 0.520 183 S N -0.310 115.510 115.700 0.200 0.000 2.558 183 S HA 0.274 4.747 4.470 0.004 0.000 0.293 183 S C 1.539 176.171 174.600 0.054 0.000 1.292 183 S CA 0.854 59.157 58.200 0.172 0.000 1.063 183 S CB 0.850 64.221 63.200 0.285 0.000 0.831 183 S HN 0.480 nan 8.310 nan 0.000 0.499 184 G N 2.180 110.997 108.800 0.029 0.000 2.176 184 G HA2 -0.186 3.777 3.960 0.004 0.000 0.253 184 G HA3 -0.186 3.777 3.960 0.004 0.000 0.253 184 G C 0.405 175.346 174.900 0.068 0.000 0.979 184 G CA -0.096 45.002 45.100 -0.003 0.000 0.641 184 G HN 1.126 nan 8.290 nan 0.000 0.530 185 G N 0.455 109.321 108.800 0.111 0.000 2.606 185 G HA2 0.582 4.544 3.960 0.004 0.000 0.252 185 G HA3 0.582 4.544 3.960 0.004 0.000 0.252 185 G C -1.949 173.038 174.900 0.144 0.000 1.206 185 G CA -0.309 44.871 45.100 0.133 0.000 0.861 185 G HN 0.306 nan 8.290 nan 0.000 0.561 186 P HA 0.362 nan 4.420 nan 0.000 0.286 186 P C -0.778 176.589 177.300 0.112 0.000 1.261 186 P CA -0.547 62.643 63.100 0.150 0.000 0.821 186 P CB 1.943 33.786 31.700 0.239 0.000 1.013 187 V N 3.268 123.224 119.914 0.071 0.000 2.357 187 V HA 0.216 4.339 4.120 0.004 0.000 0.281 187 V C 0.080 176.183 176.094 0.014 0.000 1.015 187 V CA -0.647 61.659 62.300 0.010 0.000 0.827 187 V CB 1.734 33.517 31.823 -0.066 0.000 1.018 187 V HN 0.247 nan 8.190 nan 0.000 0.432 188 V N 4.072 123.987 119.914 0.001 0.000 2.398 188 V HA 0.469 4.591 4.120 0.004 0.000 0.286 188 V C -0.169 175.908 176.094 -0.028 0.000 1.026 188 V CA -0.322 61.952 62.300 -0.043 0.000 0.868 188 V CB 1.622 33.399 31.823 -0.076 0.000 0.982 188 V HN 0.982 nan 8.190 nan 0.000 0.443 189 c N 2.612 121.183 118.600 -0.049 0.000 2.364 189 c HA 0.533 5.105 4.570 0.004 0.000 0.324 189 c C 0.886 174.945 174.090 -0.051 0.000 1.234 189 c CA -0.931 55.365 56.329 -0.054 0.000 1.417 189 c CB 0.291 42.749 42.510 -0.087 0.000 2.101 189 c HN 0.989 nan 8.230 nan 0.000 0.466 190 S N 1.387 117.066 115.700 -0.034 0.000 3.559 190 S HA -0.097 4.376 4.470 0.004 0.000 0.369 190 S C 1.242 175.824 174.600 -0.029 0.000 0.987 190 S CA 1.570 59.753 58.200 -0.028 0.000 1.187 190 S CB -1.505 61.674 63.200 -0.034 0.000 0.914 190 S HN 2.526 nan 8.310 nan 0.000 0.480 191 G N -0.675 108.107 108.800 -0.030 0.000 2.153 191 G HA2 -0.302 3.660 3.960 0.004 0.000 0.252 191 G HA3 -0.302 3.660 3.960 0.004 0.000 0.252 191 G C -0.200 174.656 174.900 -0.074 0.000 0.994 191 G CA 0.693 45.769 45.100 -0.040 0.000 0.698 191 G HN 0.554 nan 8.290 nan 0.000 0.521 192 K N -0.753 119.597 120.400 -0.082 0.000 2.375 192 K HA 0.589 4.911 4.320 0.004 0.000 0.249 192 K C -0.383 176.157 176.600 -0.101 0.000 0.942 192 K CA -1.411 54.825 56.287 -0.086 0.000 0.806 192 K CB 2.040 34.506 32.500 -0.056 0.000 1.227 192 K HN 0.242 nan 8.250 nan 0.000 0.430 193 L N 3.461 124.624 121.223 -0.100 0.000 2.485 193 L HA 0.047 4.389 4.340 0.004 0.000 0.279 193 L C 0.977 177.851 176.870 0.007 0.000 1.124 193 L CA 0.816 55.615 54.840 -0.067 0.000 0.888 193 L CB 0.219 42.244 42.059 -0.057 0.000 1.217 193 L HN 0.431 nan 8.230 nan 0.000 0.464 194 Q N 3.672 123.487 119.800 0.025 0.000 2.373 194 Q HA 0.369 4.711 4.340 0.004 0.000 0.210 194 Q C 0.569 176.728 176.000 0.265 0.000 0.913 194 Q CA 0.677 56.511 55.803 0.051 0.000 0.911 194 Q CB 1.076 29.758 28.738 -0.094 0.000 1.040 194 Q HN 0.804 nan 8.270 nan 0.000 0.521 195 G N 0.075 109.055 108.800 0.299 0.000 2.708 195 G HA2 0.665 4.628 3.960 0.004 0.000 0.289 195 G HA3 0.665 4.628 3.960 0.004 0.000 0.289 195 G C -1.434 173.600 174.900 0.223 0.000 1.416 195 G CA -0.618 44.716 45.100 0.390 0.000 0.829 195 G HN 0.016 nan 8.290 nan 0.000 0.480 196 I N 0.407 121.107 120.570 0.217 0.000 2.498 196 I HA 0.281 4.453 4.170 0.004 0.000 0.290 196 I C -0.080 176.176 176.117 0.231 0.000 1.032 196 I CA -1.104 60.305 61.300 0.182 0.000 1.073 196 I CB 2.437 40.502 38.000 0.108 0.000 1.251 196 I HN 0.161 nan 8.210 nan 0.000 0.426 197 V N 4.865 124.924 119.914 0.242 0.000 2.458 197 V HA -0.018 4.104 4.120 0.004 0.000 0.287 197 V C 0.847 176.989 176.094 0.079 0.000 1.009 197 V CA 0.723 63.116 62.300 0.156 0.000 1.091 197 V CB 0.659 32.602 31.823 0.199 0.000 0.960 197 V HN 0.982 nan 8.190 nan 0.000 0.476 198 S N 5.155 120.798 115.700 -0.095 0.000 3.066 198 S HA 0.333 4.806 4.470 0.004 0.000 0.235 198 S C 0.116 174.791 174.600 0.126 0.000 0.995 198 S CA 0.066 58.347 58.200 0.136 0.000 0.835 198 S CB 0.490 63.772 63.200 0.137 0.000 0.814 198 S HN 0.881 nan 8.310 nan 0.000 0.594 199 W N -0.267 120.858 121.300 -0.292 0.000 2.874 199 W HA 0.637 5.301 4.660 0.006 0.000 0.403 199 W C -0.285 176.048 176.519 -0.310 0.000 1.144 199 W CA -0.377 56.799 57.345 -0.282 0.000 1.175 199 W CB 0.233 29.523 29.460 -0.284 0.000 1.483 199 W HN 0.578 nan 8.180 nan 0.000 0.591 200 G N -0.058 108.719 108.800 -0.038 0.000 2.321 200 G HA2 0.379 4.341 3.960 0.004 0.000 0.296 200 G HA3 0.379 4.341 3.960 0.004 0.000 0.296 200 G C -1.941 173.056 174.900 0.162 0.000 1.287 200 G CA -0.166 44.807 45.100 -0.211 0.000 0.846 200 G HN 0.816 nan 8.290 nan 0.000 0.508 201 S N 0.217 116.048 115.700 0.219 0.000 2.577 201 S HA 0.622 5.094 4.470 0.004 0.000 0.294 201 S C 0.798 175.484 174.600 0.144 0.000 1.161 201 S CA 1.271 59.620 58.200 0.249 0.000 1.143 201 S CB -0.279 63.133 63.200 0.353 0.000 0.991 201 S HN 2.612 nan 8.310 nan 0.000 0.475 202 G N 3.099 111.964 108.800 0.109 0.000 2.645 202 G HA2 -0.199 3.764 3.960 0.004 0.000 0.239 202 G HA3 -0.199 3.764 3.960 0.004 0.000 0.239 202 G C -0.425 174.513 174.900 0.063 0.000 1.331 202 G CA -0.233 44.913 45.100 0.076 0.000 0.890 202 G HN 1.313 nan 8.290 nan 0.000 0.572 203 c N -0.776 117.853 118.600 0.049 0.000 2.608 203 c HA 0.864 5.437 4.570 0.004 0.000 0.325 203 c C 1.119 175.233 174.090 0.039 0.000 1.147 203 c CA 0.780 57.133 56.329 0.040 0.000 1.359 203 c CB 0.513 43.040 42.510 0.028 0.000 1.912 203 c HN 2.755 nan 8.230 nan 0.000 0.466 204 A N 1.822 124.671 122.820 0.049 0.000 2.887 204 A HA -0.174 4.149 4.320 0.004 0.000 0.257 204 A C 0.317 177.927 177.584 0.044 0.000 1.372 204 A CA 0.994 53.062 52.037 0.052 0.000 0.879 204 A CB -1.640 17.381 19.000 0.036 0.000 1.082 204 A HN 0.866 nan 8.150 nan 0.000 0.703 205 Q N -0.015 119.811 119.800 0.043 0.000 2.340 205 Q HA 0.313 4.656 4.340 0.004 0.000 0.249 205 Q C 0.423 176.440 176.000 0.029 0.000 0.957 205 Q CA 0.021 55.844 55.803 0.032 0.000 0.882 205 Q CB 0.799 29.557 28.738 0.032 0.000 1.235 205 Q HN 0.664 nan 8.270 nan 0.000 0.439 206 K N 2.312 122.723 120.400 0.019 0.000 2.401 206 K HA -0.067 4.256 4.320 0.004 0.000 0.278 206 K C -0.086 176.510 176.600 -0.007 0.000 1.018 206 K CA 0.030 56.326 56.287 0.015 0.000 0.981 206 K CB 0.302 32.809 32.500 0.011 0.000 0.933 206 K HN 0.504 nan 8.250 nan 0.000 0.477 207 N N 2.203 120.896 118.700 -0.012 0.000 2.753 207 N HA -0.148 4.594 4.740 0.004 0.000 0.251 207 N C -1.287 174.150 175.510 -0.122 0.000 1.097 207 N CA 1.005 54.023 53.050 -0.054 0.000 0.786 207 N CB -0.465 37.987 38.487 -0.059 0.000 1.137 207 N HN 0.617 nan 8.380 nan 0.000 0.566 208 K N -0.066 120.291 120.400 -0.073 0.000 2.842 208 K HA 0.314 4.636 4.320 0.004 0.000 0.176 208 K C -2.408 174.226 176.600 0.058 0.000 1.080 208 K CA -1.033 55.209 56.287 -0.076 0.000 0.954 208 K CB 2.307 34.799 32.500 -0.014 0.000 1.203 208 K HN 0.126 nan 8.250 nan 0.000 0.611 209 P HA 0.132 nan 4.420 nan 0.000 0.276 209 P C 0.410 177.734 177.300 0.041 0.000 1.261 209 P CA -0.222 62.930 63.100 0.086 0.000 0.800 209 P CB 0.853 32.598 31.700 0.075 0.000 1.066 210 G N -0.430 108.358 108.800 -0.020 0.000 2.544 210 G HA2 0.391 4.354 3.960 0.004 0.000 0.242 210 G HA3 0.391 4.354 3.960 0.004 0.000 0.242 210 G C -0.591 173.966 174.900 -0.572 0.000 1.247 210 G CA -0.309 44.609 45.100 -0.303 0.000 0.840 210 G HN 0.337 nan 8.290 nan 0.000 0.578 211 V N 1.905 121.145 119.914 -1.123 0.000 2.495 211 V HA 0.463 4.586 4.120 0.004 0.000 0.298 211 V C -0.984 174.320 176.094 -1.317 0.000 1.031 211 V CA -0.653 60.919 62.300 -1.215 0.000 0.871 211 V CB 0.961 31.658 31.823 -1.877 0.000 0.988 211 V HN 0.643 nan 8.190 nan 0.000 0.432 212 Y N 0.813 120.711 120.300 -0.671 0.000 2.485 212 Y HA 0.527 5.079 4.550 0.003 0.000 0.345 212 Y C 0.789 176.430 175.900 -0.431 0.000 0.998 212 Y CA -0.894 56.822 58.100 -0.641 0.000 1.059 212 Y CB 1.891 39.646 38.460 -1.176 0.000 1.234 212 Y HN 0.530 nan 8.280 nan 0.000 0.461 213 T N 2.641 117.189 114.554 -0.011 0.000 2.851 213 T HA 0.092 4.445 4.350 0.004 0.000 0.298 213 T C -0.037 174.845 174.700 0.303 0.000 0.977 213 T CA -0.620 61.562 62.100 0.136 0.000 1.126 213 T CB 0.276 69.196 68.868 0.086 0.000 0.916 213 T HN 0.368 nan 8.240 nan 0.000 0.529 214 K N 3.982 124.643 120.400 0.435 0.000 2.206 214 K HA 0.217 4.539 4.320 0.004 0.000 0.268 214 K C 1.055 177.916 176.600 0.435 0.000 1.111 214 K CA -0.301 56.301 56.287 0.524 0.000 0.955 214 K CB 0.032 32.779 32.500 0.412 0.000 1.406 214 K HN 0.391 nan 8.250 nan 0.000 0.427 215 V N 2.973 123.130 119.914 0.405 0.000 2.380 215 V HA -0.390 3.732 4.120 0.004 0.000 0.251 215 V C 2.394 178.647 176.094 0.264 0.000 1.063 215 V CA 2.124 64.640 62.300 0.359 0.000 1.055 215 V CB -1.065 30.902 31.823 0.240 0.000 0.657 215 V HN 0.980 nan 8.190 nan 0.000 0.455 216 c N 0.478 119.165 118.600 0.145 0.000 2.409 216 c HA -0.102 4.471 4.570 0.004 0.000 0.284 216 c C 2.254 176.353 174.090 0.015 0.000 1.354 216 c CA 0.783 57.148 56.329 0.060 0.000 1.787 216 c CB -1.701 40.812 42.510 0.006 0.000 1.900 216 c HN 0.590 nan 8.230 nan 0.000 0.520 217 N N -0.029 118.636 118.700 -0.059 0.000 2.494 217 N HA 0.043 4.785 4.740 0.004 0.000 0.182 217 N C 0.644 175.902 175.510 -0.421 0.000 1.076 217 N CA 0.981 53.853 53.050 -0.296 0.000 0.908 217 N CB -0.347 37.849 38.487 -0.484 0.000 0.967 217 N HN 0.765 nan 8.380 nan 0.000 0.449 218 Y N -1.224 119.150 120.300 0.123 0.000 2.500 218 Y HA 0.267 4.819 4.550 0.004 0.000 0.246 218 Y C 1.757 177.800 175.900 0.239 0.000 1.146 218 Y CA -0.312 57.922 58.100 0.224 0.000 1.230 218 Y CB 0.175 38.785 38.460 0.250 0.000 1.214 218 Y HN -0.210 nan 8.280 nan 0.000 0.526 219 V N -0.699 119.350 119.914 0.225 0.000 2.332 219 V HA -0.302 3.820 4.120 0.004 0.000 0.248 219 V C 2.066 178.226 176.094 0.111 0.000 1.055 219 V CA 2.465 64.850 62.300 0.141 0.000 1.038 219 V CB -0.726 31.143 31.823 0.077 0.000 0.651 219 V HN 0.370 nan 8.190 nan 0.000 0.450 220 S N -1.259 114.516 115.700 0.125 0.000 2.356 220 S HA -0.261 4.211 4.470 0.004 0.000 0.223 220 S C 1.509 176.181 174.600 0.120 0.000 1.032 220 S CA 1.809 60.067 58.200 0.096 0.000 1.005 220 S CB -0.544 62.713 63.200 0.096 0.000 0.867 220 S HN 0.786 nan 8.310 nan 0.000 0.449 221 W N 2.509 123.848 121.300 0.066 0.000 2.335 221 W HA -0.098 4.564 4.660 0.004 0.000 0.311 221 W C 1.718 178.251 176.519 0.024 0.000 1.213 221 W CA 1.123 58.516 57.345 0.080 0.000 1.274 221 W CB -0.550 29.038 29.460 0.213 0.000 1.148 221 W HN 0.191 nan 8.180 nan 0.000 0.498 222 I N 0.742 121.274 120.570 -0.063 0.000 2.179 222 I HA -0.343 3.830 4.170 0.004 0.000 0.242 222 I C 2.412 178.274 176.117 -0.425 0.000 1.088 222 I CA 1.830 62.906 61.300 -0.373 0.000 1.357 222 I CB -0.726 37.232 38.000 -0.069 0.000 1.051 222 I HN -0.054 nan 8.210 nan 0.000 0.409 223 K N 0.448 120.710 120.400 -0.231 0.000 2.057 223 K HA -0.210 4.112 4.320 0.004 0.000 0.207 223 K C 2.200 178.645 176.600 -0.258 0.000 1.049 223 K CA 1.425 57.578 56.287 -0.223 0.000 0.931 223 K CB -0.163 32.268 32.500 -0.116 0.000 0.714 223 K HN 0.337 nan 8.250 nan 0.000 0.440 224 Q N -0.169 119.494 119.800 -0.230 0.000 2.119 224 Q HA -0.079 4.263 4.340 0.004 0.000 0.201 224 Q C 2.000 177.817 176.000 -0.304 0.000 0.972 224 Q CA 1.609 57.288 55.803 -0.206 0.000 0.847 224 Q CB 0.057 28.730 28.738 -0.110 0.000 0.903 224 Q HN 0.254 nan 8.270 nan 0.000 0.433 225 T N 0.676 114.925 114.554 -0.509 0.000 2.737 225 T HA -0.125 4.228 4.350 0.004 0.000 0.265 225 T C 1.731 176.083 174.700 -0.580 0.000 1.038 225 T CA 0.976 62.725 62.100 -0.586 0.000 1.144 225 T CB -0.180 68.106 68.868 -0.969 0.000 0.866 225 T HN 0.103 nan 8.240 nan 0.000 0.434 226 I N 1.453 121.542 120.570 -0.801 0.000 2.226 226 I HA -0.137 4.036 4.170 0.004 0.000 0.245 226 I C 2.609 178.461 176.117 -0.442 0.000 1.100 226 I CA 1.049 61.717 61.300 -1.052 0.000 1.374 226 I CB -0.431 36.873 38.000 -1.159 0.000 1.057 226 I HN 0.192 nan 8.210 nan 0.000 0.413 227 A N -1.088 121.552 122.820 -0.301 0.000 2.015 227 A HA -0.110 4.213 4.320 0.004 0.000 0.219 227 A C 2.198 179.736 177.584 -0.078 0.000 1.163 227 A CA 1.872 53.825 52.037 -0.139 0.000 0.646 227 A CB -0.488 18.441 19.000 -0.120 0.000 0.806 227 A HN 0.419 nan 8.150 nan 0.000 0.448 228 S N -0.050 115.589 115.700 -0.103 0.000 2.557 228 S HA 0.206 4.678 4.470 0.004 0.000 0.223 228 S C 0.338 174.951 174.600 0.020 0.000 0.969 228 S CA -0.586 57.592 58.200 -0.036 0.000 0.927 228 S CB -0.041 63.129 63.200 -0.050 0.000 0.806 228 S HN 0.567 nan 8.310 nan 0.000 0.489 229 N N 0.000 118.748 118.700 0.080 0.000 1.763 229 N HA 0.000 4.742 4.740 0.004 0.000 0.220 229 N CA 0.000 53.178 53.050 0.214 0.000 0.885 229 N CB 0.000 38.683 38.487 0.327 0.000 1.341 229 N HN 0.000 nan 8.380 nan 0.000 0.667