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 3h8b_1_A DATA FIRST_RESID 1 DATA SEQUENCE APRSVDWREK GYVTPVKNQG QcGSCWAFSA TGALEGQMFR KTGRLISLSE DATA SEQUENCE QNLVDcSGPQ GNEGcNGGLM DYAFQYVQDN GGLDSEESYP YEATEEScKY DATA SEQUENCE NPKYSVANDT GFVDIPKQEK ALMKAVATVG PISVAIDAGH ESFLFYKEGI DATA SEQUENCE YFEPDcSSED MDHGVLVVGY GFESXXXXXN KYWLVKNSWG EEWGMGGYVK DATA SEQUENCE MAKDRRNHcG IASAASYPTV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.635 177.584 0.086 0.000 1.274 1 A CA 0.000 52.086 52.037 0.082 0.000 0.836 1 A CB 0.000 19.070 19.000 0.117 0.000 0.831 2 P HA 0.261 nan 4.420 nan 0.000 0.269 2 P C 0.665 178.029 177.300 0.105 0.000 1.211 2 P CA -0.431 62.693 63.100 0.040 0.000 0.781 2 P CB 0.489 32.160 31.700 -0.048 0.000 0.877 3 R N -0.139 120.386 120.500 0.042 0.000 2.115 3 R HA 0.092 4.383 4.340 -0.082 0.000 0.226 3 R C 0.201 176.586 176.300 0.143 0.000 1.100 3 R CA 0.962 57.093 56.100 0.053 0.000 0.980 3 R CB -0.244 30.037 30.300 -0.033 0.000 0.875 3 R HN 0.435 nan 8.270 nan 0.000 0.445 4 S N -0.436 115.248 115.700 -0.027 0.000 2.541 4 S HA 0.550 4.971 4.470 -0.082 0.000 0.280 4 S C -1.025 173.255 174.600 -0.534 0.000 1.112 4 S CA -0.667 57.381 58.200 -0.253 0.000 0.925 4 S CB 3.138 66.280 63.200 -0.098 0.000 1.067 4 S HN -0.149 nan 8.310 nan 0.000 0.479 5 V N 2.193 121.608 119.914 -0.833 0.000 2.808 5 V HA 0.615 4.686 4.120 -0.082 0.000 0.308 5 V C -1.472 174.263 176.094 -0.598 0.000 1.099 5 V CA -0.627 61.197 62.300 -0.793 0.000 0.920 5 V CB 2.200 33.447 31.823 -0.960 0.000 1.014 5 V HN 0.901 nan 8.190 nan 0.000 0.425 6 D N 2.432 122.484 120.400 -0.580 0.000 2.323 6 D HA 0.262 4.853 4.640 -0.082 0.000 0.242 6 D C 0.037 176.121 176.300 -0.360 0.000 1.347 6 D CA -0.420 53.372 54.000 -0.346 0.000 0.988 6 D CB 0.974 41.648 40.800 -0.211 0.000 1.314 6 D HN 0.495 nan 8.370 nan 0.000 0.564 7 W N 2.337 123.571 121.300 -0.110 0.000 2.525 7 W HA 0.032 4.642 4.660 -0.084 0.000 0.259 7 W C 2.149 178.644 176.519 -0.041 0.000 1.253 7 W CA -0.037 57.213 57.345 -0.159 0.000 1.262 7 W CB 0.197 29.509 29.460 -0.247 0.000 1.122 7 W HN 0.263 nan 8.180 nan 0.000 0.607 8 R N 0.523 121.111 120.500 0.146 0.000 2.120 8 R HA -0.157 4.133 4.340 -0.082 0.000 0.234 8 R C 1.662 177.997 176.300 0.059 0.000 1.123 8 R CA 1.524 57.684 56.100 0.099 0.000 0.975 8 R CB -0.413 29.897 30.300 0.015 0.000 0.866 8 R HN 0.344 nan 8.270 nan 0.000 0.446 9 E N 0.377 120.584 120.200 0.012 0.000 2.204 9 E HA -0.135 4.165 4.350 -0.082 0.000 0.195 9 E C 1.106 177.750 176.600 0.073 0.000 0.990 9 E CA 0.814 57.214 56.400 0.001 0.000 0.821 9 E CB 0.225 29.885 29.700 -0.067 0.000 0.750 9 E HN 0.124 nan 8.360 nan 0.000 0.477 10 K N -0.725 119.777 120.400 0.172 0.000 2.372 10 K HA 0.147 4.418 4.320 -0.082 0.000 0.200 10 K C 0.901 177.714 176.600 0.355 0.000 1.022 10 K CA 0.595 57.086 56.287 0.341 0.000 1.125 10 K CB 1.215 34.045 32.500 0.550 0.000 0.855 10 K HN 0.220 nan 8.250 nan 0.000 0.524 11 G N 1.271 110.135 108.800 0.107 0.000 2.136 11 G HA2 -0.300 3.611 3.960 -0.082 0.000 0.242 11 G HA3 -0.300 3.611 3.960 -0.082 0.000 0.242 11 G C 0.373 174.788 174.900 -0.809 0.000 0.989 11 G CA -0.016 44.915 45.100 -0.281 0.000 0.682 11 G HN 0.292 nan 8.290 nan 0.000 0.522 12 Y N -0.280 119.749 120.300 -0.453 0.000 2.511 12 Y HA 0.411 4.911 4.550 -0.083 0.000 0.279 12 Y C 1.331 177.140 175.900 -0.153 0.000 1.157 12 Y CA 0.424 58.328 58.100 -0.326 0.000 1.300 12 Y CB 0.696 39.182 38.460 0.042 0.000 1.052 12 Y HN 0.212 nan 8.280 nan 0.000 0.529 13 V N 0.444 120.384 119.914 0.044 0.000 2.531 13 V HA 0.296 4.367 4.120 -0.082 0.000 0.301 13 V C 0.176 176.304 176.094 0.056 0.000 1.034 13 V CA -1.242 61.117 62.300 0.099 0.000 0.865 13 V CB 1.459 33.400 31.823 0.197 0.000 0.995 13 V HN 0.179 nan 8.190 nan 0.000 0.424 14 T N 3.409 117.998 114.554 0.058 0.000 2.788 14 T HA 0.489 4.790 4.350 -0.082 0.000 0.287 14 T C -2.331 172.423 174.700 0.089 0.000 1.007 14 T CA -1.436 60.695 62.100 0.053 0.000 1.005 14 T CB 0.869 69.765 68.868 0.046 0.000 1.012 14 T HN 0.448 nan 8.240 nan 0.000 0.530 15 P HA 0.185 nan 4.420 nan 0.000 0.270 15 P C -0.461 176.895 177.300 0.092 0.000 1.227 15 P CA -0.583 62.578 63.100 0.102 0.000 0.788 15 P CB 0.229 31.976 31.700 0.079 0.000 0.926 16 V N 2.163 122.135 119.914 0.097 0.000 2.585 16 V HA 0.009 4.079 4.120 -0.082 0.000 0.296 16 V C 0.824 176.935 176.094 0.029 0.000 1.035 16 V CA 0.665 62.986 62.300 0.034 0.000 1.084 16 V CB -0.224 31.621 31.823 0.038 0.000 0.953 16 V HN 0.470 nan 8.190 nan 0.000 0.483 17 K N 3.459 123.858 120.400 -0.002 0.000 2.267 17 K HA 0.473 4.744 4.320 -0.082 0.000 0.236 17 K C -0.325 176.177 176.600 -0.164 0.000 1.030 17 K CA -0.971 55.311 56.287 -0.009 0.000 0.930 17 K CB 0.812 33.399 32.500 0.145 0.000 1.182 17 K HN 0.524 nan 8.250 nan 0.000 0.474 18 N N 1.668 120.234 118.700 -0.224 0.000 2.504 18 N HA 0.009 4.700 4.740 -0.082 0.000 0.280 18 N C 0.063 175.294 175.510 -0.464 0.000 1.052 18 N CA -0.180 52.711 53.050 -0.264 0.000 0.887 18 N CB 1.530 39.982 38.487 -0.058 0.000 1.323 18 N HN 0.667 nan 8.380 nan 0.000 0.509 19 Q N 2.455 121.804 119.800 -0.751 0.000 2.369 19 Q HA 0.128 4.419 4.340 -0.082 0.000 0.206 19 Q C 0.930 176.954 176.000 0.040 0.000 0.963 19 Q CA 0.773 56.214 55.803 -0.603 0.000 0.894 19 Q CB -0.050 28.337 28.738 -0.585 0.000 0.965 19 Q HN 0.679 nan 8.270 nan 0.000 0.475 20 G N 1.561 110.338 108.800 -0.037 0.000 2.601 20 G HA2 -0.357 3.554 3.960 -0.082 0.000 0.261 20 G HA3 -0.357 3.554 3.960 -0.082 0.000 0.261 20 G C -0.615 174.255 174.900 -0.051 0.000 1.289 20 G CA 0.122 45.217 45.100 -0.008 0.000 0.920 20 G HN 0.488 nan 8.290 nan 0.000 0.571 21 Q N -0.065 119.713 119.800 -0.036 0.000 3.181 21 Q HA 0.443 4.734 4.340 -0.082 0.000 0.293 21 Q C 0.045 176.040 176.000 -0.008 0.000 1.406 21 Q CA 0.246 56.017 55.803 -0.052 0.000 1.026 21 Q CB 0.111 28.816 28.738 -0.056 0.000 1.630 21 Q HN 0.801 nan 8.270 nan 0.000 0.553 22 c N -1.146 117.471 118.600 0.029 0.000 2.891 22 c HA 0.590 5.110 4.570 -0.082 0.000 0.342 22 c C 0.767 174.923 174.090 0.111 0.000 1.126 22 c CA -0.556 55.820 56.329 0.079 0.000 1.322 22 c CB 1.171 43.753 42.510 0.119 0.000 1.763 22 c HN 0.721 nan 8.230 nan 0.000 0.491 23 G N 3.527 112.406 108.800 0.133 0.000 3.401 23 G HA2 0.340 4.251 3.960 -0.082 0.000 0.251 23 G HA3 0.340 4.251 3.960 -0.082 0.000 0.251 23 G C 0.766 175.835 174.900 0.281 0.000 0.960 23 G CA 0.481 45.692 45.100 0.185 0.000 1.900 23 G HN 1.397 nan 8.290 nan 0.000 0.645 24 S N -1.239 114.548 115.700 0.145 0.000 2.602 24 S HA -0.041 4.380 4.470 -0.082 0.000 0.240 24 S C 2.147 176.554 174.600 -0.321 0.000 0.992 24 S CA 0.238 58.323 58.200 -0.193 0.000 0.971 24 S CB -0.845 62.352 63.200 -0.004 0.000 0.855 24 S HN 0.735 nan 8.310 nan 0.000 0.481 25 C N 1.290 120.583 119.300 -0.011 0.000 2.396 25 C HA -0.104 4.306 4.460 -0.082 0.000 0.277 25 C C 2.680 177.615 174.990 -0.092 0.000 1.231 25 C CA 0.683 59.717 59.018 0.025 0.000 1.775 25 C CB -2.118 25.716 27.740 0.156 0.000 2.036 25 C HN 0.882 nan 8.230 nan 0.000 0.484 26 W N 2.303 123.598 121.300 -0.007 0.000 2.374 26 W HA 0.043 4.652 4.660 -0.086 0.000 0.288 26 W C 2.213 178.651 176.519 -0.135 0.000 1.218 26 W CA 1.259 58.537 57.345 -0.112 0.000 1.245 26 W CB -1.478 27.898 29.460 -0.140 0.000 1.126 26 W HN 0.489 nan 8.180 nan 0.000 0.545 27 A N 0.776 122.970 122.820 -1.044 0.000 1.929 27 A HA -0.037 4.234 4.320 -0.082 0.000 0.216 27 A C 1.852 179.088 177.584 -0.581 0.000 1.176 27 A CA 1.226 52.698 52.037 -0.942 0.000 0.628 27 A CB -1.310 16.857 19.000 -1.389 0.000 0.816 27 A HN 0.192 nan 8.150 nan 0.000 0.444 28 F N -0.065 119.617 119.950 -0.448 0.000 2.186 28 F HA -0.095 4.391 4.527 -0.068 0.000 0.299 28 F C 2.935 178.609 175.800 -0.210 0.000 1.090 28 F CA 1.454 59.269 58.000 -0.309 0.000 1.307 28 F CB -0.341 38.474 39.000 -0.307 0.000 1.019 28 F HN 0.263 nan 8.300 nan 0.000 0.489 29 S N -0.073 115.604 115.700 -0.039 0.000 2.368 29 S HA -0.154 4.267 4.470 -0.082 0.000 0.224 29 S C 2.309 176.909 174.600 -0.000 0.000 1.029 29 S CA 1.127 59.300 58.200 -0.045 0.000 0.988 29 S CB -0.515 62.632 63.200 -0.089 0.000 0.838 29 S HN 0.282 nan 8.310 nan 0.000 0.462 30 A N 0.998 123.775 122.820 -0.072 0.000 1.877 30 A HA -0.076 4.195 4.320 -0.082 0.000 0.216 30 A C 2.482 180.143 177.584 0.129 0.000 1.186 30 A CA 2.397 54.419 52.037 -0.026 0.000 0.620 30 A CB -1.707 17.133 19.000 -0.266 0.000 0.822 30 A HN 0.776 nan 8.150 nan 0.000 0.443 31 T N -2.520 112.018 114.554 -0.027 0.000 2.833 31 T HA 0.017 4.318 4.350 -0.082 0.000 0.269 31 T C 1.886 176.613 174.700 0.045 0.000 1.054 31 T CA 1.576 63.668 62.100 -0.012 0.000 1.135 31 T CB -0.912 67.868 68.868 -0.148 0.000 0.869 31 T HN 0.427 nan 8.240 nan 0.000 0.466 32 G N 1.474 110.302 108.800 0.046 0.000 2.421 32 G HA2 0.029 3.939 3.960 -0.082 0.000 0.216 32 G HA3 0.029 3.939 3.960 -0.082 0.000 0.216 32 G C 1.938 176.905 174.900 0.110 0.000 1.171 32 G CA 0.904 46.047 45.100 0.073 0.000 0.775 32 G HN 0.739 nan 8.290 nan 0.000 0.543 33 A N 0.428 123.344 122.820 0.160 0.000 1.902 33 A HA 0.119 4.389 4.320 -0.082 0.000 0.217 33 A C 2.458 180.115 177.584 0.122 0.000 1.181 33 A CA 1.288 53.426 52.037 0.168 0.000 0.623 33 A CB -0.410 18.766 19.000 0.293 0.000 0.818 33 A HN 0.351 nan 8.150 nan 0.000 0.443 34 L N -0.759 120.561 121.223 0.162 0.000 2.056 34 L HA -0.200 4.090 4.340 -0.082 0.000 0.207 34 L C 2.573 179.492 176.870 0.082 0.000 1.078 34 L CA 1.589 56.493 54.840 0.108 0.000 0.749 34 L CB -0.566 41.585 42.059 0.153 0.000 0.901 34 L HN 0.461 nan 8.230 nan 0.000 0.433 35 E N -0.067 120.184 120.200 0.085 0.000 2.085 35 E HA -0.198 4.103 4.350 -0.082 0.000 0.194 35 E C 2.201 178.853 176.600 0.087 0.000 0.994 35 E CA 1.124 57.570 56.400 0.076 0.000 0.801 35 E CB -0.319 29.417 29.700 0.061 0.000 0.743 35 E HN 0.575 nan 8.360 nan 0.000 0.453 36 G N 0.797 109.657 108.800 0.100 0.000 2.404 36 G HA2 -0.257 3.654 3.960 -0.082 0.000 0.215 36 G HA3 -0.257 3.654 3.960 -0.082 0.000 0.215 36 G C 1.531 176.480 174.900 0.081 0.000 1.174 36 G CA 0.364 45.553 45.100 0.148 0.000 0.780 36 G HN 0.075 nan 8.290 nan 0.000 0.537 37 Q N -0.272 119.554 119.800 0.043 0.000 2.119 37 Q HA 0.066 4.356 4.340 -0.082 0.000 0.201 37 Q C 2.704 178.691 176.000 -0.021 0.000 0.972 37 Q CA 0.653 56.457 55.803 0.001 0.000 0.847 37 Q CB -0.371 28.369 28.738 0.003 0.000 0.903 37 Q HN 0.352 nan 8.270 nan 0.000 0.433 38 M N -0.541 119.064 119.600 0.010 0.000 2.117 38 M HA -0.112 4.319 4.480 -0.082 0.000 0.262 38 M C 2.029 178.310 176.300 -0.031 0.000 1.065 38 M CA 1.013 56.315 55.300 0.003 0.000 1.114 38 M CB -1.079 31.546 32.600 0.041 0.000 1.361 38 M HN 0.130 nan 8.290 nan 0.000 0.408 39 F N 1.284 121.127 119.950 -0.179 0.000 2.102 39 F HA -0.200 4.279 4.527 -0.081 0.000 0.298 39 F C 2.653 178.234 175.800 -0.365 0.000 1.105 39 F CA 1.841 59.672 58.000 -0.281 0.000 1.239 39 F CB -0.487 38.269 39.000 -0.407 0.000 0.991 39 F HN 0.117 nan 8.300 nan 0.000 0.474 40 R N 0.682 120.889 120.500 -0.488 0.000 2.127 40 R HA -0.220 4.071 4.340 -0.082 0.000 0.238 40 R C 2.362 178.478 176.300 -0.307 0.000 1.134 40 R CA 1.941 57.780 56.100 -0.435 0.000 0.975 40 R CB -0.392 29.830 30.300 -0.131 0.000 0.865 40 R HN 0.377 nan 8.270 nan 0.000 0.447 41 K N -0.385 119.882 120.400 -0.223 0.000 2.067 41 K HA -0.061 4.210 4.320 -0.082 0.000 0.203 41 K C 1.752 178.248 176.600 -0.173 0.000 1.048 41 K CA 1.692 57.889 56.287 -0.151 0.000 0.954 41 K CB 0.110 32.558 32.500 -0.086 0.000 0.737 41 K HN 0.339 nan 8.250 nan 0.000 0.444 42 T N -3.981 110.454 114.554 -0.198 0.000 3.014 42 T HA 0.217 4.517 4.350 -0.082 0.000 0.250 42 T C 1.271 175.831 174.700 -0.234 0.000 1.060 42 T CA 0.580 62.583 62.100 -0.162 0.000 1.040 42 T CB 0.564 69.382 68.868 -0.084 0.000 0.971 42 T HN 0.384 nan 8.240 nan 0.000 0.497 43 G N 1.833 110.347 108.800 -0.477 0.000 2.159 43 G HA2 -0.231 3.680 3.960 -0.082 0.000 0.256 43 G HA3 -0.231 3.680 3.960 -0.082 0.000 0.256 43 G C 0.039 174.805 174.900 -0.223 0.000 0.977 43 G CA -0.064 44.663 45.100 -0.621 0.000 0.652 43 G HN 0.694 nan 8.290 nan 0.000 0.531 44 R N -0.641 119.842 120.500 -0.028 0.000 2.437 44 R HA 0.579 4.870 4.340 -0.082 0.000 0.310 44 R C -0.870 175.629 176.300 0.330 0.000 0.955 44 R CA -0.975 55.236 56.100 0.184 0.000 0.851 44 R CB 1.922 32.270 30.300 0.081 0.000 1.161 44 R HN 0.159 nan 8.270 nan 0.000 0.446 45 L N 5.242 126.652 121.223 0.312 0.000 2.257 45 L HA 0.457 4.748 4.340 -0.082 0.000 0.290 45 L C -0.940 175.981 176.870 0.086 0.000 1.044 45 L CA 0.054 54.980 54.840 0.144 0.000 0.810 45 L CB 0.607 42.617 42.059 -0.081 0.000 1.193 45 L HN 0.544 nan 8.230 nan 0.000 0.425 46 I N 3.785 124.403 120.570 0.080 0.000 2.447 46 I HA 0.255 4.376 4.170 -0.082 0.000 0.287 46 I C 0.100 176.249 176.117 0.054 0.000 1.023 46 I CA -0.603 60.737 61.300 0.066 0.000 1.083 46 I CB 1.997 40.042 38.000 0.074 0.000 1.245 46 I HN 0.537 nan 8.210 nan 0.000 0.434 47 S N 6.676 122.403 115.700 0.045 0.000 2.537 47 S HA 0.408 4.829 4.470 -0.082 0.000 0.286 47 S C -0.274 174.343 174.600 0.029 0.000 1.299 47 S CA -0.185 58.034 58.200 0.032 0.000 1.067 47 S CB 0.113 63.332 63.200 0.032 0.000 0.864 47 S HN 0.370 nan 8.310 nan 0.000 0.494 48 L N 3.455 124.681 121.223 0.005 0.000 2.352 48 L HA 0.474 4.764 4.340 -0.082 0.000 0.269 48 L C 0.603 177.431 176.870 -0.069 0.000 1.034 48 L CA -0.786 54.053 54.840 -0.003 0.000 0.806 48 L CB 1.525 43.589 42.059 0.008 0.000 1.244 48 L HN 0.539 nan 8.230 nan 0.000 0.447 49 S N 0.084 115.748 115.700 -0.059 0.000 2.405 49 S HA 0.094 4.515 4.470 -0.082 0.000 0.291 49 S C 0.705 175.127 174.600 -0.297 0.000 1.137 49 S CA -0.496 57.618 58.200 -0.143 0.000 1.061 49 S CB 0.303 63.433 63.200 -0.117 0.000 1.001 49 S HN 0.596 nan 8.310 nan 0.000 0.507 50 E N 3.112 123.052 120.200 -0.432 0.000 2.152 50 E HA -0.095 4.206 4.350 -0.082 0.000 0.192 50 E C 1.885 178.246 176.600 -0.398 0.000 0.983 50 E CA 0.732 56.751 56.400 -0.635 0.000 0.818 50 E CB -0.067 28.834 29.700 -1.332 0.000 0.758 50 E HN 0.663 nan 8.360 nan 0.000 0.467 51 Q N 0.742 120.396 119.800 -0.242 0.000 2.084 51 Q HA -0.143 4.148 4.340 -0.082 0.000 0.202 51 Q C 1.761 177.408 176.000 -0.589 0.000 0.978 51 Q CA 1.872 57.527 55.803 -0.247 0.000 0.844 51 Q CB -0.338 28.341 28.738 -0.099 0.000 0.898 51 Q HN 0.394 nan 8.270 nan 0.000 0.426 52 N N -1.176 116.919 118.700 -1.009 0.000 2.061 52 N HA -0.184 4.507 4.740 -0.082 0.000 0.193 52 N C 1.594 176.848 175.510 -0.428 0.000 1.030 52 N CA 1.288 53.797 53.050 -0.903 0.000 0.856 52 N CB -0.085 38.101 38.487 -0.502 0.000 1.023 52 N HN 0.263 nan 8.380 nan 0.000 0.424 53 L N 0.082 121.085 121.223 -0.367 0.000 2.027 53 L HA -0.128 4.162 4.340 -0.082 0.000 0.206 53 L C 2.377 179.183 176.870 -0.106 0.000 1.074 53 L CA 0.672 55.331 54.840 -0.301 0.000 0.745 53 L CB -0.480 41.441 42.059 -0.229 0.000 0.898 53 L HN 0.099 nan 8.230 nan 0.000 0.433 54 V N 0.024 119.863 119.914 -0.127 0.000 2.287 54 V HA -0.302 3.769 4.120 -0.082 0.000 0.248 54 V C 1.979 178.101 176.094 0.047 0.000 1.053 54 V CA 2.031 64.369 62.300 0.064 0.000 1.027 54 V CB -0.483 31.337 31.823 -0.007 0.000 0.646 54 V HN 0.456 nan 8.190 nan 0.000 0.447 55 D N -1.296 119.083 120.400 -0.036 0.000 2.249 55 D HA -0.038 4.553 4.640 -0.082 0.000 0.205 55 D C 1.696 177.990 176.300 -0.009 0.000 0.962 55 D CA 1.197 55.208 54.000 0.019 0.000 0.860 55 D CB -0.014 40.855 40.800 0.115 0.000 0.955 55 D HN 0.510 nan 8.370 nan 0.000 0.505 56 c N -0.023 118.494 118.600 -0.138 0.000 3.392 56 c HA 0.155 4.675 4.570 -0.082 0.000 0.301 56 c C 1.783 175.670 174.090 -0.339 0.000 1.354 56 c CA -0.248 55.977 56.329 -0.173 0.000 1.732 56 c CB -0.449 41.998 42.510 -0.105 0.000 2.269 56 c HN 0.231 nan 8.230 nan 0.000 0.673 57 S N 0.585 116.019 115.700 -0.444 0.000 2.618 57 S HA 0.225 4.646 4.470 -0.082 0.000 0.242 57 S C 1.450 175.956 174.600 -0.157 0.000 0.972 57 S CA 0.582 58.580 58.200 -0.337 0.000 1.004 57 S CB -0.217 62.764 63.200 -0.364 0.000 0.778 57 S HN 0.542 nan 8.310 nan 0.000 0.459 58 G N 2.984 111.719 108.800 -0.109 0.000 2.422 58 G HA2 -0.050 3.861 3.960 -0.082 0.000 0.218 58 G HA3 -0.050 3.861 3.960 -0.082 0.000 0.218 58 G C -0.720 174.113 174.900 -0.112 0.000 1.146 58 G CA 0.463 45.500 45.100 -0.104 0.000 0.769 58 G HN 0.531 nan 8.290 nan 0.000 0.547 59 P HA -0.062 nan 4.420 nan 0.000 0.218 59 P C 1.529 178.748 177.300 -0.135 0.000 1.148 59 P CA 0.981 64.041 63.100 -0.068 0.000 0.822 59 P CB 0.088 31.783 31.700 -0.007 0.000 0.784 60 Q N -1.928 117.777 119.800 -0.158 0.000 2.472 60 Q HA 0.237 4.528 4.340 -0.082 0.000 0.208 60 Q C 1.472 177.045 176.000 -0.713 0.000 0.958 60 Q CA 1.133 56.756 55.803 -0.300 0.000 0.932 60 Q CB -0.463 28.187 28.738 -0.146 0.000 1.007 60 Q HN 0.277 nan 8.270 nan 0.000 0.508 61 G N -1.092 107.387 108.800 -0.535 0.000 2.260 61 G HA2 -0.174 3.737 3.960 -0.082 0.000 0.179 61 G HA3 -0.174 3.737 3.960 -0.082 0.000 0.179 61 G C 0.005 174.744 174.900 -0.268 0.000 1.002 61 G CA -0.499 44.247 45.100 -0.590 0.000 0.677 61 G HN 0.199 nan 8.290 nan 0.000 0.486 62 N N 1.055 119.576 118.700 -0.298 0.000 2.467 62 N HA 0.431 5.121 4.740 -0.082 0.000 0.262 62 N C 0.259 175.603 175.510 -0.276 0.000 1.234 62 N CA 0.151 52.941 53.050 -0.434 0.000 0.952 62 N CB 0.763 38.769 38.487 -0.802 0.000 1.158 62 N HN 0.222 nan 8.380 nan 0.000 0.463 63 E N 0.544 120.588 120.200 -0.260 0.000 2.989 63 E HA 0.208 4.509 4.350 -0.082 0.000 0.207 63 E C 1.060 177.694 176.600 0.057 0.000 0.989 63 E CA -0.433 55.919 56.400 -0.080 0.000 1.186 63 E CB -0.022 29.638 29.700 -0.068 0.000 1.141 63 E HN 0.830 nan 8.360 nan 0.000 0.454 64 G N 1.255 110.160 108.800 0.176 0.000 2.660 64 G HA2 -0.425 3.486 3.960 -0.082 0.000 0.321 64 G HA3 -0.425 3.486 3.960 -0.082 0.000 0.321 64 G C 1.204 176.328 174.900 0.373 0.000 1.246 64 G CA 0.561 45.852 45.100 0.317 0.000 1.000 64 G HN 0.461 nan 8.290 nan 0.000 0.550 65 c N 1.661 120.388 118.600 0.212 0.000 2.539 65 c HA 0.206 4.726 4.570 -0.082 0.000 0.271 65 c C 1.931 176.122 174.090 0.168 0.000 1.412 65 c CA 0.750 57.191 56.329 0.187 0.000 1.729 65 c CB -1.357 41.215 42.510 0.103 0.000 1.739 65 c HN 0.539 nan 8.230 nan 0.000 0.570 66 N N 0.752 119.540 118.700 0.148 0.000 2.251 66 N HA 0.291 4.982 4.740 -0.082 0.000 0.217 66 N C 0.631 176.196 175.510 0.091 0.000 1.124 66 N CA 0.742 53.847 53.050 0.093 0.000 0.843 66 N CB 0.719 39.233 38.487 0.045 0.000 1.024 66 N HN 0.610 nan 8.380 nan 0.000 0.501 67 G N -1.204 107.709 108.800 0.189 0.000 2.440 67 G HA2 0.340 4.251 3.960 -0.082 0.000 0.684 67 G HA3 0.340 4.251 3.960 -0.082 0.000 0.684 67 G C -0.506 174.169 174.900 -0.374 0.000 1.309 67 G CA -0.543 44.609 45.100 0.087 0.000 0.931 67 G HN 0.470 nan 8.290 nan 0.000 0.612 68 G N -1.526 106.844 108.800 -0.718 0.000 2.325 68 G HA2 0.664 4.575 3.960 -0.082 0.000 0.295 68 G HA3 0.664 4.575 3.960 -0.082 0.000 0.295 68 G C -1.723 172.724 174.900 -0.755 0.000 1.274 68 G CA -0.223 44.104 45.100 -1.287 0.000 0.857 68 G HN 1.386 nan 8.290 nan 0.000 0.499 69 L N 0.003 120.807 121.223 -0.699 0.000 2.409 69 L HA 0.388 4.679 4.340 -0.082 0.000 0.262 69 L C 1.002 177.672 176.870 -0.334 0.000 0.992 69 L CA -0.996 53.553 54.840 -0.485 0.000 0.817 69 L CB 2.285 43.807 42.059 -0.896 0.000 1.350 69 L HN 0.601 nan 8.230 nan 0.000 0.411 70 M N 0.192 119.604 119.600 -0.314 0.000 2.159 70 M HA -0.128 4.303 4.480 -0.082 0.000 0.263 70 M C 1.295 177.018 176.300 -0.961 0.000 1.063 70 M CA 1.558 56.528 55.300 -0.551 0.000 1.110 70 M CB -0.385 31.925 32.600 -0.482 0.000 1.374 70 M HN 0.529 nan 8.290 nan 0.000 0.411 71 D N -0.967 119.004 120.400 -0.714 0.000 2.178 71 D HA -0.150 4.441 4.640 -0.082 0.000 0.201 71 D C 1.936 177.932 176.300 -0.506 0.000 0.980 71 D CA 1.228 54.718 54.000 -0.850 0.000 0.842 71 D CB -0.213 40.142 40.800 -0.742 0.000 0.948 71 D HN 0.330 nan 8.370 nan 0.000 0.472 72 Y N 1.062 121.106 120.300 -0.427 0.000 2.242 72 Y HA 0.022 4.523 4.550 -0.081 0.000 0.291 72 Y C 2.446 178.240 175.900 -0.176 0.000 1.137 72 Y CA 0.179 58.119 58.100 -0.266 0.000 1.181 72 Y CB -1.082 37.193 38.460 -0.309 0.000 0.989 72 Y HN -0.089 nan 8.280 nan 0.000 0.527 73 A N 0.007 122.787 122.820 -0.067 0.000 1.877 73 A HA -0.163 4.107 4.320 -0.082 0.000 0.216 73 A C 2.006 179.644 177.584 0.090 0.000 1.186 73 A CA 1.557 53.611 52.037 0.027 0.000 0.620 73 A CB -1.236 17.744 19.000 -0.032 0.000 0.822 73 A HN 0.287 nan 8.150 nan 0.000 0.443 74 F N -0.117 119.842 119.950 0.014 0.000 2.126 74 F HA -0.164 4.314 4.527 -0.080 0.000 0.299 74 F C 2.522 178.387 175.800 0.108 0.000 1.096 74 F CA 1.518 59.533 58.000 0.025 0.000 1.255 74 F CB -1.166 37.781 39.000 -0.089 0.000 0.997 74 F HN 0.291 nan 8.300 nan 0.000 0.479 75 Q N -0.456 119.509 119.800 0.275 0.000 2.124 75 Q HA -0.237 4.054 4.340 -0.082 0.000 0.202 75 Q C 2.145 178.242 176.000 0.161 0.000 0.977 75 Q CA 1.559 57.527 55.803 0.275 0.000 0.850 75 Q CB -0.861 28.034 28.738 0.263 0.000 0.901 75 Q HN 0.531 nan 8.270 nan 0.000 0.429 76 Y N -0.580 119.754 120.300 0.056 0.000 2.145 76 Y HA -0.191 4.311 4.550 -0.080 0.000 0.286 76 Y C 1.822 177.722 175.900 0.001 0.000 1.145 76 Y CA 1.746 59.849 58.100 0.006 0.000 1.148 76 Y CB -0.367 38.090 38.460 -0.006 0.000 0.981 76 Y HN -0.013 nan 8.280 nan 0.000 0.507 77 V N 1.102 121.001 119.914 -0.024 0.000 2.407 77 V HA -0.344 3.726 4.120 -0.082 0.000 0.248 77 V C 2.449 178.452 176.094 -0.153 0.000 1.055 77 V CA 2.326 64.550 62.300 -0.125 0.000 1.049 77 V CB -0.854 31.037 31.823 0.113 0.000 0.662 77 V HN 0.562 nan 8.190 nan 0.000 0.455 78 Q N -0.187 119.589 119.800 -0.041 0.000 2.016 78 Q HA -0.231 4.060 4.340 -0.082 0.000 0.200 78 Q C 2.011 177.952 176.000 -0.098 0.000 0.978 78 Q CA 2.012 57.797 55.803 -0.031 0.000 0.833 78 Q CB -0.158 28.607 28.738 0.045 0.000 0.895 78 Q HN 0.587 nan 8.270 nan 0.000 0.427 79 D N 0.368 120.697 120.400 -0.119 0.000 2.116 79 D HA -0.180 4.411 4.640 -0.082 0.000 0.193 79 D C 1.579 177.747 176.300 -0.220 0.000 0.998 79 D CA 1.501 55.418 54.000 -0.138 0.000 0.836 79 D CB -0.474 40.256 40.800 -0.117 0.000 0.951 79 D HN 0.303 nan 8.370 nan 0.000 0.449 80 N N -0.468 117.973 118.700 -0.432 0.000 2.396 80 N HA -0.059 4.632 4.740 -0.082 0.000 0.180 80 N C 1.000 176.311 175.510 -0.332 0.000 1.028 80 N CA 1.433 54.164 53.050 -0.533 0.000 0.893 80 N CB 0.093 37.889 38.487 -1.153 0.000 0.967 80 N HN 0.208 nan 8.380 nan 0.000 0.440 81 G N -2.039 106.624 108.800 -0.227 0.000 2.143 81 G HA2 -0.026 3.885 3.960 -0.082 0.000 0.248 81 G HA3 -0.026 3.885 3.960 -0.082 0.000 0.248 81 G C 0.320 175.197 174.900 -0.039 0.000 0.991 81 G CA 0.422 45.466 45.100 -0.094 0.000 0.689 81 G HN 0.883 nan 8.290 nan 0.000 0.522 82 G N -1.840 106.894 108.800 -0.111 0.000 2.336 82 G HA2 0.600 4.511 3.960 -0.082 0.000 0.300 82 G HA3 0.600 4.511 3.960 -0.082 0.000 0.300 82 G C -1.828 173.090 174.900 0.030 0.000 1.375 82 G CA 0.021 45.151 45.100 0.049 0.000 0.885 82 G HN 1.628 nan 8.290 nan 0.000 0.599 83 L N 0.235 121.602 121.223 0.240 0.000 2.526 83 L HA 0.673 4.963 4.340 -0.082 0.000 0.263 83 L C -1.159 175.926 176.870 0.358 0.000 0.943 83 L CA -0.720 54.299 54.840 0.300 0.000 0.859 83 L CB 2.125 44.302 42.059 0.195 0.000 1.313 83 L HN 0.588 nan 8.230 nan 0.000 0.406 84 D N 1.645 122.303 120.400 0.430 0.000 2.344 84 D HA 0.347 4.938 4.640 -0.082 0.000 0.244 84 D C -0.023 176.407 176.300 0.216 0.000 1.134 84 D CA 0.184 54.388 54.000 0.340 0.000 0.930 84 D CB 1.383 42.445 40.800 0.437 0.000 1.175 84 D HN 0.675 nan 8.370 nan 0.000 0.437 85 S N 0.154 115.967 115.700 0.189 0.000 2.593 85 S HA 0.028 4.449 4.470 -0.082 0.000 0.269 85 S C 1.136 175.798 174.600 0.103 0.000 1.334 85 S CA -0.515 57.760 58.200 0.125 0.000 1.015 85 S CB 1.546 64.815 63.200 0.115 0.000 0.912 85 S HN 0.445 nan 8.310 nan 0.000 0.541 86 E N 0.750 120.987 120.200 0.062 0.000 2.085 86 E HA -0.215 4.086 4.350 -0.082 0.000 0.194 86 E C 1.899 178.538 176.600 0.066 0.000 0.994 86 E CA 1.872 58.302 56.400 0.050 0.000 0.801 86 E CB -0.284 29.433 29.700 0.028 0.000 0.743 86 E HN 0.846 nan 8.360 nan 0.000 0.453 87 E N -0.280 119.949 120.200 0.049 0.000 2.077 87 E HA -0.199 4.102 4.350 -0.082 0.000 0.193 87 E C 1.914 178.501 176.600 -0.022 0.000 0.989 87 E CA 1.593 58.006 56.400 0.022 0.000 0.800 87 E CB -0.191 29.520 29.700 0.018 0.000 0.746 87 E HN 0.360 nan 8.360 nan 0.000 0.452 88 S N -0.967 114.708 115.700 -0.042 0.000 2.461 88 S HA -0.132 4.289 4.470 -0.082 0.000 0.228 88 S C 0.700 175.256 174.600 -0.074 0.000 1.005 88 S CA 0.245 58.328 58.200 -0.196 0.000 0.942 88 S CB 0.046 63.091 63.200 -0.259 0.000 0.776 88 S HN 0.367 nan 8.310 nan 0.000 0.514 89 Y N 2.476 122.739 120.300 -0.062 0.000 2.513 89 Y HA 0.518 5.019 4.550 -0.081 0.000 0.341 89 Y C -3.079 172.828 175.900 0.011 0.000 1.075 89 Y CA -3.513 54.577 58.100 -0.017 0.000 1.190 89 Y CB 0.494 38.974 38.460 0.032 0.000 1.111 89 Y HN 0.096 nan 8.280 nan 0.000 0.644 90 P HA -0.093 nan 4.420 nan 0.000 0.266 90 P C -0.791 176.636 177.300 0.211 0.000 1.193 90 P CA 0.499 63.703 63.100 0.174 0.000 0.770 90 P CB 0.451 32.212 31.700 0.102 0.000 0.836 91 Y N 2.086 122.418 120.300 0.052 0.000 2.377 91 Y HA 0.087 4.584 4.550 -0.088 0.000 0.330 91 Y C 1.182 177.119 175.900 0.061 0.000 1.108 91 Y CA 0.386 58.510 58.100 0.041 0.000 1.308 91 Y CB 0.621 39.125 38.460 0.074 0.000 1.216 91 Y HN 0.480 nan 8.280 nan 0.000 0.518 92 E N 3.974 123.846 120.200 -0.547 0.000 2.601 92 E HA 0.304 4.605 4.350 -0.082 0.000 0.219 92 E C 0.696 176.964 176.600 -0.554 0.000 0.964 92 E CA 0.373 56.537 56.400 -0.394 0.000 1.050 92 E CB 0.504 30.096 29.700 -0.180 0.000 1.068 92 E HN 0.815 nan 8.360 nan 0.000 0.496 93 A N 1.224 123.343 122.820 -1.168 0.000 2.832 93 A HA -0.203 4.068 4.320 -0.082 0.000 0.280 93 A C 0.427 177.864 177.584 -0.244 0.000 1.464 93 A CA 1.628 53.288 52.037 -0.629 0.000 0.804 93 A CB -2.050 16.802 19.000 -0.245 0.000 1.020 93 A HN 0.247 nan 8.150 nan 0.000 0.563 94 T N -1.467 112.952 114.554 -0.225 0.000 3.047 94 T HA 0.443 4.744 4.350 -0.082 0.000 0.340 94 T C -0.904 173.761 174.700 -0.057 0.000 1.421 94 T CA 0.139 62.184 62.100 -0.091 0.000 1.090 94 T CB 1.322 70.145 68.868 -0.074 0.000 1.292 94 T HN 0.641 nan 8.240 nan 0.000 0.480 95 E N 2.405 122.601 120.200 -0.006 0.000 2.360 95 E HA 0.353 4.653 4.350 -0.082 0.000 0.269 95 E C -0.313 176.298 176.600 0.017 0.000 1.022 95 E CA -0.176 56.235 56.400 0.018 0.000 0.887 95 E CB 0.522 30.247 29.700 0.041 0.000 0.990 95 E HN 0.446 nan 8.360 nan 0.000 0.426 96 E N 1.246 121.468 120.200 0.036 0.000 2.446 96 E HA 0.188 4.489 4.350 -0.082 0.000 0.267 96 E C -0.832 175.807 176.600 0.064 0.000 0.955 96 E CA -0.693 55.733 56.400 0.043 0.000 0.842 96 E CB 1.244 30.972 29.700 0.047 0.000 1.504 96 E HN 0.591 nan 8.360 nan 0.000 0.438 97 S N -0.595 115.140 115.700 0.059 0.000 2.572 97 S HA 0.040 4.460 4.470 -0.082 0.000 0.279 97 S C 0.608 175.277 174.600 0.114 0.000 1.341 97 S CA -0.732 57.508 58.200 0.067 0.000 1.043 97 S CB 0.370 63.598 63.200 0.047 0.000 0.887 97 S HN 0.590 nan 8.310 nan 0.000 0.516 98 c N 3.646 122.323 118.600 0.127 0.000 2.633 98 c HA 0.308 4.829 4.570 -0.082 0.000 0.415 98 c C 0.932 175.140 174.090 0.195 0.000 1.393 98 c CA -0.191 56.259 56.329 0.201 0.000 1.700 98 c CB -1.390 41.230 42.510 0.183 0.000 2.541 98 c HN 0.998 nan 8.230 nan 0.000 0.603 99 K N 4.635 125.184 120.400 0.248 0.000 2.646 99 K HA 0.075 4.346 4.320 -0.082 0.000 0.206 99 K C -0.398 176.240 176.600 0.064 0.000 1.069 99 K CA -0.325 55.969 56.287 0.013 0.000 1.067 99 K CB 0.276 32.597 32.500 -0.298 0.000 0.807 99 K HN 0.780 nan 8.250 nan 0.000 0.482 100 Y N 2.395 122.854 120.300 0.265 0.000 2.712 100 Y HA -0.018 4.483 4.550 -0.083 0.000 0.333 100 Y C -0.196 175.809 175.900 0.174 0.000 1.225 100 Y CA 0.154 58.446 58.100 0.319 0.000 1.499 100 Y CB 0.344 39.002 38.460 0.330 0.000 1.288 100 Y HN 0.073 nan 8.280 nan 0.000 0.575 101 N N 8.195 126.514 118.700 -0.634 0.000 2.504 101 N HA 0.285 4.976 4.740 -0.082 0.000 0.280 101 N C -2.323 172.710 175.510 -0.795 0.000 1.052 101 N CA -2.345 50.402 53.050 -0.504 0.000 0.887 101 N CB 2.025 40.463 38.487 -0.081 0.000 1.323 101 N HN 0.377 nan 8.380 nan 0.000 0.509 102 P HA -0.164 nan 4.420 nan 0.000 0.221 102 P C 1.007 178.176 177.300 -0.218 0.000 1.145 102 P CA 0.914 63.808 63.100 -0.343 0.000 0.795 102 P CB 0.630 32.302 31.700 -0.047 0.000 0.775 103 K N -0.311 119.909 120.400 -0.300 0.000 2.152 103 K HA -0.157 4.113 4.320 -0.082 0.000 0.206 103 K C 0.894 177.164 176.600 -0.551 0.000 1.048 103 K CA 1.238 57.261 56.287 -0.441 0.000 0.933 103 K CB -0.272 31.852 32.500 -0.628 0.000 0.721 103 K HN 0.149 nan 8.250 nan 0.000 0.447 104 Y N 0.242 120.492 120.300 -0.082 0.000 2.607 104 Y HA 0.213 4.714 4.550 -0.081 0.000 0.266 104 Y C 0.378 176.295 175.900 0.029 0.000 1.178 104 Y CA -0.425 57.662 58.100 -0.023 0.000 1.226 104 Y CB 0.534 38.982 38.460 -0.020 0.000 1.144 104 Y HN -0.113 nan 8.280 nan 0.000 0.528 105 S N 0.871 116.637 115.700 0.110 0.000 2.531 105 S HA 0.266 4.686 4.470 -0.082 0.000 0.279 105 S C 0.949 175.632 174.600 0.139 0.000 1.305 105 S CA -0.104 58.208 58.200 0.186 0.000 1.058 105 S CB 0.544 63.876 63.200 0.219 0.000 0.899 105 S HN 0.308 nan 8.310 nan 0.000 0.493 106 V N 2.087 122.088 119.914 0.146 0.000 3.398 106 V HA 0.755 4.826 4.120 -0.082 0.000 0.298 106 V C 0.256 176.405 176.094 0.092 0.000 1.496 106 V CA 0.261 62.626 62.300 0.107 0.000 1.044 106 V CB -0.611 31.276 31.823 0.106 0.000 0.880 106 V HN 0.884 nan 8.190 nan 0.000 0.443 107 A N 0.297 123.180 122.820 0.105 0.000 2.566 107 A HA 0.847 5.118 4.320 -0.082 0.000 0.292 107 A C -0.954 176.678 177.584 0.081 0.000 1.112 107 A CA -0.459 51.629 52.037 0.085 0.000 0.707 107 A CB 2.126 21.181 19.000 0.092 0.000 1.302 107 A HN 0.401 nan 8.150 nan 0.000 0.409 108 N N -1.169 117.567 118.700 0.061 0.000 3.106 108 N HA 0.556 5.247 4.740 -0.082 0.000 0.253 108 N C -2.516 173.019 175.510 0.041 0.000 1.506 108 N CA -0.159 52.918 53.050 0.045 0.000 0.876 108 N CB 2.029 40.534 38.487 0.030 0.000 1.452 108 N HN 0.906 nan 8.380 nan 0.000 0.542 109 D N -1.643 118.777 120.400 0.033 0.000 2.706 109 D HA 0.137 4.728 4.640 -0.082 0.000 0.225 109 D C -1.151 175.164 176.300 0.026 0.000 1.241 109 D CA -0.445 53.574 54.000 0.031 0.000 0.784 109 D CB 1.666 42.495 40.800 0.048 0.000 1.521 109 D HN 0.232 nan 8.370 nan 0.000 0.461 110 T N 0.431 114.991 114.554 0.011 0.000 3.248 110 T HA 0.622 4.922 4.350 -0.082 0.000 0.271 110 T C 0.421 175.114 174.700 -0.013 0.000 1.005 110 T CA 0.661 62.760 62.100 -0.001 0.000 0.902 110 T CB -1.106 67.754 68.868 -0.013 0.000 1.102 110 T HN 1.185 nan 8.240 nan 0.000 0.548 111 G N 1.240 110.055 108.800 0.025 0.000 2.334 111 G HA2 0.335 4.246 3.960 -0.082 0.000 0.315 111 G HA3 0.335 4.246 3.960 -0.082 0.000 0.315 111 G C -1.379 173.552 174.900 0.051 0.000 1.284 111 G CA -0.352 44.741 45.100 -0.012 0.000 0.985 111 G HN 0.783 nan 8.290 nan 0.000 0.504 112 F N -2.443 117.433 119.950 -0.124 0.000 2.686 112 F HA 0.828 5.307 4.527 -0.080 0.000 0.311 112 F C -0.881 174.746 175.800 -0.288 0.000 1.128 112 F CA -1.513 56.337 58.000 -0.249 0.000 0.946 112 F CB 1.556 40.492 39.000 -0.106 0.000 1.336 112 F HN 0.603 nan 8.300 nan 0.000 0.457 113 V N 1.560 121.282 119.914 -0.320 0.000 2.444 113 V HA 0.336 4.406 4.120 -0.082 0.000 0.294 113 V C -1.166 174.844 176.094 -0.140 0.000 1.022 113 V CA -0.661 61.402 62.300 -0.394 0.000 0.850 113 V CB 1.495 32.847 31.823 -0.784 0.000 0.992 113 V HN 0.701 nan 8.190 nan 0.000 0.426 114 D N 4.897 125.304 120.400 0.012 0.000 2.313 114 D HA 0.332 4.922 4.640 -0.082 0.000 0.239 114 D C -0.005 176.324 176.300 0.049 0.000 1.142 114 D CA -0.264 53.787 54.000 0.085 0.000 0.847 114 D CB 1.592 42.460 40.800 0.114 0.000 1.082 114 D HN 0.183 nan 8.370 nan 0.000 0.480 115 I N 3.535 124.154 120.570 0.082 0.000 2.634 115 I HA 0.133 4.254 4.170 -0.082 0.000 0.284 115 I C -1.742 174.411 176.117 0.061 0.000 1.124 115 I CA -2.279 59.079 61.300 0.096 0.000 1.417 115 I CB -0.398 37.679 38.000 0.128 0.000 1.396 115 I HN 0.013 nan 8.210 nan 0.000 0.571 116 P HA 0.012 nan 4.420 nan 0.000 0.266 116 P C -0.302 177.019 177.300 0.035 0.000 1.193 116 P CA -0.014 63.110 63.100 0.041 0.000 0.770 116 P CB 0.285 32.011 31.700 0.043 0.000 0.836 117 K N 2.424 122.839 120.400 0.025 0.000 3.000 117 K HA 0.081 4.351 4.320 -0.082 0.000 0.265 117 K C -0.118 176.498 176.600 0.027 0.000 1.260 117 K CA 0.150 56.448 56.287 0.018 0.000 1.209 117 K CB -0.277 32.229 32.500 0.011 0.000 1.484 117 K HN 0.398 nan 8.250 nan 0.000 0.283 118 Q N -0.164 119.658 119.800 0.037 0.000 2.331 118 Q HA 0.148 4.439 4.340 -0.082 0.000 0.272 118 Q C 0.142 176.190 176.000 0.080 0.000 1.062 118 Q CA -0.454 55.383 55.803 0.056 0.000 0.806 118 Q CB 1.818 30.588 28.738 0.054 0.000 1.312 118 Q HN 0.140 nan 8.270 nan 0.000 0.431 119 E N 1.219 121.494 120.200 0.125 0.000 2.160 119 E HA -0.251 4.050 4.350 -0.082 0.000 0.195 119 E C 1.242 177.981 176.600 0.231 0.000 0.991 119 E CA 0.797 57.342 56.400 0.242 0.000 0.810 119 E CB 0.313 30.225 29.700 0.353 0.000 0.742 119 E HN 0.368 nan 8.360 nan 0.000 0.466 120 K N 0.844 121.321 120.400 0.128 0.000 2.026 120 K HA -0.149 4.122 4.320 -0.082 0.000 0.208 120 K C 2.016 178.673 176.600 0.095 0.000 1.048 120 K CA 1.310 57.648 56.287 0.084 0.000 0.929 120 K CB -0.140 32.390 32.500 0.050 0.000 0.713 120 K HN 0.086 nan 8.250 nan 0.000 0.439 121 A N 1.310 124.184 122.820 0.091 0.000 1.930 121 A HA -0.137 4.133 4.320 -0.082 0.000 0.217 121 A C 2.116 179.766 177.584 0.110 0.000 1.175 121 A CA 1.166 53.257 52.037 0.090 0.000 0.627 121 A CB -0.490 18.554 19.000 0.074 0.000 0.815 121 A HN 0.351 nan 8.150 nan 0.000 0.443 122 L N -0.625 120.661 121.223 0.105 0.000 2.046 122 L HA -0.117 4.174 4.340 -0.082 0.000 0.208 122 L C 2.455 179.456 176.870 0.218 0.000 1.077 122 L CA 2.551 57.434 54.840 0.072 0.000 0.747 122 L CB -0.501 41.467 42.059 -0.151 0.000 0.896 122 L HN 0.532 nan 8.230 nan 0.000 0.432 123 M N -0.841 118.959 119.600 0.333 0.000 2.108 123 M HA -0.275 4.156 4.480 -0.082 0.000 0.261 123 M C 2.137 178.567 176.300 0.216 0.000 1.066 123 M CA 1.932 57.378 55.300 0.244 0.000 1.107 123 M CB -0.141 32.421 32.600 -0.063 0.000 1.356 123 M HN 0.189 nan 8.290 nan 0.000 0.406 124 K N 0.061 120.555 120.400 0.158 0.000 2.057 124 K HA -0.060 4.211 4.320 -0.082 0.000 0.206 124 K C 2.050 178.742 176.600 0.153 0.000 1.050 124 K CA 1.313 57.687 56.287 0.145 0.000 0.935 124 K CB -0.309 32.254 32.500 0.103 0.000 0.715 124 K HN 0.457 nan 8.250 nan 0.000 0.439 125 A N 1.116 124.020 122.820 0.140 0.000 1.902 125 A HA -0.115 4.156 4.320 -0.082 0.000 0.217 125 A C 2.382 180.023 177.584 0.095 0.000 1.181 125 A CA 1.334 53.414 52.037 0.071 0.000 0.623 125 A CB -0.659 18.392 19.000 0.084 0.000 0.818 125 A HN 0.061 nan 8.150 nan 0.000 0.443 126 V N -0.184 119.875 119.914 0.243 0.000 2.343 126 V HA -0.237 3.834 4.120 -0.082 0.000 0.247 126 V C 3.014 179.424 176.094 0.525 0.000 1.051 126 V CA 1.944 64.486 62.300 0.403 0.000 1.036 126 V CB -1.103 31.075 31.823 0.591 0.000 0.654 126 V HN 0.609 nan 8.190 nan 0.000 0.451 127 A N 0.274 123.355 122.820 0.436 0.000 2.015 127 A HA -0.157 4.114 4.320 -0.082 0.000 0.219 127 A C 2.358 180.145 177.584 0.339 0.000 1.163 127 A CA 2.244 54.490 52.037 0.348 0.000 0.646 127 A CB -0.534 18.642 19.000 0.293 0.000 0.806 127 A HN 0.642 nan 8.150 nan 0.000 0.448 128 T N -5.161 109.540 114.554 0.245 0.000 2.990 128 T HA 0.215 4.516 4.350 -0.082 0.000 0.249 128 T C 1.423 176.153 174.700 0.050 0.000 1.039 128 T CA 0.915 63.113 62.100 0.163 0.000 1.036 128 T CB 0.234 69.159 68.868 0.094 0.000 0.994 128 T HN 0.005 nan 8.240 nan 0.000 0.489 129 V N 0.845 120.707 119.914 -0.086 0.000 2.690 129 V HA 0.614 4.685 4.120 -0.082 0.000 0.240 129 V C 1.604 177.394 176.094 -0.507 0.000 1.078 129 V CA 1.097 63.202 62.300 -0.325 0.000 1.102 129 V CB -0.137 31.277 31.823 -0.682 0.000 0.800 129 V HN 0.963 nan 8.190 nan 0.000 0.479 130 G N -0.357 108.037 108.800 -0.677 0.000 2.293 130 G HA2 0.038 3.948 3.960 -0.082 0.000 0.282 130 G HA3 0.038 3.948 3.960 -0.082 0.000 0.282 130 G C -3.242 171.260 174.900 -0.664 0.000 1.299 130 G CA -0.784 43.451 45.100 -1.441 0.000 1.018 130 G HN 0.101 nan 8.290 nan 0.000 0.478 131 P HA 0.410 nan 4.420 nan 0.000 0.265 131 P C -0.216 177.093 177.300 0.014 0.000 1.193 131 P CA 0.069 63.159 63.100 -0.016 0.000 0.765 131 P CB 0.420 32.163 31.700 0.071 0.000 0.823 132 I N 1.833 122.452 120.570 0.081 0.000 2.433 132 I HA 0.200 4.321 4.170 -0.082 0.000 0.292 132 I C 0.458 176.638 176.117 0.105 0.000 1.001 132 I CA -0.510 60.850 61.300 0.101 0.000 1.119 132 I CB 1.444 39.496 38.000 0.087 0.000 1.289 132 I HN 0.177 nan 8.210 nan 0.000 0.438 133 S N 5.177 120.973 115.700 0.158 0.000 2.528 133 S HA 0.533 4.954 4.470 -0.082 0.000 0.277 133 S C 0.066 174.686 174.600 0.033 0.000 1.297 133 S CA -0.487 57.779 58.200 0.110 0.000 1.052 133 S CB 0.944 64.264 63.200 0.199 0.000 0.917 133 S HN 0.507 nan 8.310 nan 0.000 0.492 134 V N -0.148 119.738 119.914 -0.047 0.000 3.159 134 V HA 1.017 5.087 4.120 -0.082 0.000 0.308 134 V C -0.648 175.363 176.094 -0.138 0.000 1.190 134 V CA -1.330 60.913 62.300 -0.095 0.000 1.037 134 V CB 1.571 33.307 31.823 -0.144 0.000 1.060 134 V HN 0.882 nan 8.190 nan 0.000 0.437 135 A N 2.363 125.100 122.820 -0.139 0.000 2.342 135 A HA 0.969 5.240 4.320 -0.082 0.000 0.323 135 A C -1.044 176.445 177.584 -0.157 0.000 1.125 135 A CA -0.563 51.381 52.037 -0.155 0.000 0.785 135 A CB 1.049 19.973 19.000 -0.126 0.000 1.221 135 A HN 0.897 nan 8.150 nan 0.000 0.463 136 I N 0.475 120.934 120.570 -0.184 0.000 3.002 136 I HA 0.336 4.457 4.170 -0.082 0.000 0.310 136 I C -0.506 175.492 176.117 -0.197 0.000 1.087 136 I CA -0.474 60.714 61.300 -0.187 0.000 1.017 136 I CB 2.077 39.946 38.000 -0.218 0.000 1.226 136 I HN 0.642 nan 8.210 nan 0.000 0.443 137 D N 2.886 123.181 120.400 -0.176 0.000 2.422 137 D HA 0.437 5.028 4.640 -0.082 0.000 0.227 137 D C 0.087 176.267 176.300 -0.199 0.000 1.190 137 D CA -0.085 53.833 54.000 -0.136 0.000 0.905 137 D CB 0.767 41.538 40.800 -0.049 0.000 1.034 137 D HN 0.583 nan 8.370 nan 0.000 0.507 138 A N 3.021 125.634 122.820 -0.345 0.000 2.507 138 A HA 0.404 4.675 4.320 -0.082 0.000 0.270 138 A C 1.380 178.848 177.584 -0.193 0.000 1.318 138 A CA -0.170 51.521 52.037 -0.576 0.000 0.924 138 A CB -0.013 18.363 19.000 -1.039 0.000 1.061 138 A HN 0.507 nan 8.150 nan 0.000 0.516 139 G N 0.088 108.781 108.800 -0.178 0.000 3.452 139 G HA2 0.424 4.334 3.960 -0.082 0.000 0.258 139 G HA3 0.424 4.334 3.960 -0.082 0.000 0.258 139 G C -0.240 174.257 174.900 -0.672 0.000 1.305 139 G CA -0.005 44.882 45.100 -0.356 0.000 1.514 139 G HN 0.641 nan 8.290 nan 0.000 0.593 140 H N -1.992 117.099 119.070 0.035 0.000 2.996 140 H HA 0.234 4.739 4.556 -0.085 0.000 0.368 140 H C 0.536 175.882 175.328 0.029 0.000 1.185 140 H CA -0.816 55.266 56.048 0.057 0.000 1.160 140 H CB 1.566 31.400 29.762 0.121 0.000 1.820 140 H HN 0.096 nan 8.280 nan 0.000 0.547 141 E N 0.703 120.922 120.200 0.031 0.000 2.097 141 E HA -0.233 4.068 4.350 -0.082 0.000 0.196 141 E C 1.793 178.192 176.600 -0.335 0.000 1.000 141 E CA 1.964 58.163 56.400 -0.336 0.000 0.804 141 E CB 0.054 29.596 29.700 -0.263 0.000 0.740 141 E HN 0.641 nan 8.360 nan 0.000 0.454 142 S N 0.432 116.195 115.700 0.106 0.000 2.400 142 S HA -0.207 4.214 4.470 -0.082 0.000 0.232 142 S C 1.844 176.730 174.600 0.477 0.000 1.025 142 S CA 0.910 59.305 58.200 0.325 0.000 0.993 142 S CB -0.431 63.006 63.200 0.394 0.000 0.808 142 S HN 0.310 nan 8.310 nan 0.000 0.478 143 F N 1.190 121.314 119.950 0.290 0.000 2.234 143 F HA 0.232 4.686 4.527 -0.122 0.000 0.296 143 F C 1.913 178.000 175.800 0.479 0.000 1.089 143 F CA 0.503 58.606 58.000 0.173 0.000 1.343 143 F CB -0.276 38.723 39.000 -0.002 0.000 1.040 143 F HN 0.195 nan 8.300 nan 0.000 0.498 144 L N -0.560 120.903 121.223 0.401 0.000 2.093 144 L HA -0.128 4.163 4.340 -0.082 0.000 0.208 144 L C 1.413 178.627 176.870 0.574 0.000 1.085 144 L CA 1.737 56.829 54.840 0.421 0.000 0.755 144 L CB -1.116 40.939 42.059 -0.007 0.000 0.904 144 L HN 0.052 nan 8.230 nan 0.000 0.435 145 F N -2.437 117.720 119.950 0.345 0.000 2.732 145 F HA 0.150 4.606 4.527 -0.119 0.000 0.303 145 F C 0.627 176.478 175.800 0.084 0.000 1.110 145 F CA -1.561 56.556 58.000 0.196 0.000 1.355 145 F CB -1.880 37.209 39.000 0.148 0.000 1.081 145 F HN -0.063 nan 8.300 nan 0.000 0.565 146 Y N 1.907 122.247 120.300 0.067 0.000 2.610 146 Y HA 0.154 4.645 4.550 -0.097 0.000 0.332 146 Y C 0.911 176.506 175.900 -0.509 0.000 1.201 146 Y CA 0.190 58.150 58.100 -0.232 0.000 1.465 146 Y CB 0.607 38.781 38.460 -0.478 0.000 1.283 146 Y HN 0.010 nan 8.280 nan 0.000 0.563 147 K N 2.496 122.209 120.400 -1.145 0.000 2.412 147 K HA 0.186 4.457 4.320 -0.082 0.000 0.201 147 K C -0.878 175.031 176.600 -1.152 0.000 1.275 147 K CA 0.612 56.328 56.287 -0.951 0.000 0.910 147 K CB 0.582 32.805 32.500 -0.461 0.000 1.346 147 K HN 0.704 nan 8.250 nan 0.000 0.490 148 E N -1.334 118.186 120.200 -1.132 0.000 2.429 148 E HA 0.640 4.941 4.350 -0.082 0.000 0.280 148 E C -0.127 176.338 176.600 -0.225 0.000 1.068 148 E CA -0.715 55.321 56.400 -0.607 0.000 0.837 148 E CB 0.708 30.222 29.700 -0.309 0.000 1.357 148 E HN 0.129 nan 8.360 nan 0.000 0.455 149 G N -0.207 108.590 108.800 -0.006 0.000 2.685 149 G HA2 -0.073 3.837 3.960 -0.082 0.000 0.387 149 G HA3 -0.073 3.837 3.960 -0.082 0.000 0.387 149 G C -0.823 174.206 174.900 0.215 0.000 1.324 149 G CA -0.542 44.607 45.100 0.082 0.000 0.878 149 G HN 0.724 nan 8.290 nan 0.000 0.527 150 I N 1.063 121.727 120.570 0.157 0.000 2.322 150 I HA 0.222 4.343 4.170 -0.082 0.000 0.292 150 I C 0.427 176.715 176.117 0.285 0.000 1.060 150 I CA -0.426 60.989 61.300 0.192 0.000 1.309 150 I CB 0.710 38.801 38.000 0.151 0.000 1.415 150 I HN 0.510 nan 8.210 nan 0.000 0.492 151 Y N 8.257 128.666 120.300 0.182 0.000 2.465 151 Y HA 0.182 4.686 4.550 -0.076 0.000 0.331 151 Y C -0.983 175.098 175.900 0.301 0.000 1.102 151 Y CA -0.034 58.182 58.100 0.193 0.000 1.358 151 Y CB 0.342 38.803 38.460 0.001 0.000 1.213 151 Y HN 0.423 nan 8.280 nan 0.000 0.525 152 F N 6.736 126.411 119.950 -0.458 0.000 2.831 152 F HA 0.301 4.782 4.527 -0.078 0.000 0.346 152 F C -1.492 174.047 175.800 -0.435 0.000 1.224 152 F CA -0.834 56.912 58.000 -0.425 0.000 1.048 152 F CB 0.815 39.607 39.000 -0.347 0.000 1.339 152 F HN 0.496 nan 8.300 nan 0.000 0.514 153 E N 8.236 127.992 120.200 -0.739 0.000 2.081 153 E HA 0.476 4.777 4.350 -0.082 0.000 0.276 153 E C -2.339 173.929 176.600 -0.553 0.000 0.950 153 E CA -2.651 53.404 56.400 -0.573 0.000 0.776 153 E CB 1.635 31.073 29.700 -0.436 0.000 1.094 153 E HN 0.317 nan 8.360 nan 0.000 0.402 154 P HA -0.115 nan 4.420 nan 0.000 0.217 154 P C 0.165 177.366 177.300 -0.166 0.000 1.148 154 P CA 1.176 64.156 63.100 -0.199 0.000 0.828 154 P CB 0.284 31.976 31.700 -0.014 0.000 0.783 155 D N -2.256 118.010 120.400 -0.224 0.000 2.319 155 D HA 0.008 4.599 4.640 -0.082 0.000 0.230 155 D C -0.207 175.944 176.300 -0.249 0.000 1.094 155 D CA -0.143 53.750 54.000 -0.179 0.000 0.856 155 D CB -0.561 40.166 40.800 -0.122 0.000 0.915 155 D HN 0.030 nan 8.370 nan 0.000 0.517 156 c N 0.104 118.499 118.600 -0.342 0.000 2.652 156 c HA 0.468 4.989 4.570 -0.082 0.000 0.412 156 c C 0.471 174.473 174.090 -0.146 0.000 1.294 156 c CA -0.342 55.807 56.329 -0.300 0.000 2.127 156 c CB 0.131 42.283 42.510 -0.597 0.000 2.691 156 c HN 0.332 nan 8.230 nan 0.000 0.615 157 S N 1.265 116.927 115.700 -0.064 0.000 2.503 157 S HA 0.441 4.862 4.470 -0.082 0.000 0.301 157 S C 0.546 175.108 174.600 -0.063 0.000 1.087 157 S CA -0.182 57.995 58.200 -0.039 0.000 1.042 157 S CB 1.398 64.599 63.200 0.002 0.000 1.043 157 S HN 0.959 nan 8.310 nan 0.000 0.489 158 S N 2.668 118.342 115.700 -0.043 0.000 2.597 158 S HA 0.305 4.725 4.470 -0.082 0.000 0.224 158 S C 0.441 175.022 174.600 -0.031 0.000 0.955 158 S CA -0.260 57.917 58.200 -0.037 0.000 0.933 158 S CB -0.338 62.857 63.200 -0.008 0.000 0.788 158 S HN 0.816 nan 8.310 nan 0.000 0.488 159 E N 0.998 121.180 120.200 -0.030 0.000 2.508 159 E HA 0.043 4.344 4.350 -0.082 0.000 0.217 159 E C -0.264 176.314 176.600 -0.037 0.000 0.896 159 E CA 0.379 56.762 56.400 -0.029 0.000 1.118 159 E CB 0.292 29.981 29.700 -0.018 0.000 1.133 159 E HN 0.650 nan 8.360 nan 0.000 0.526 160 D N 0.694 121.070 120.400 -0.041 0.000 2.670 160 D HA 0.107 4.698 4.640 -0.082 0.000 0.255 160 D C -0.017 176.245 176.300 -0.063 0.000 1.286 160 D CA -0.518 53.453 54.000 -0.048 0.000 0.830 160 D CB -0.320 40.454 40.800 -0.043 0.000 1.065 160 D HN -0.108 nan 8.370 nan 0.000 0.486 161 M N 1.811 121.369 119.600 -0.071 0.000 2.243 161 M HA 0.028 4.459 4.480 -0.082 0.000 0.365 161 M C 0.672 176.924 176.300 -0.079 0.000 1.327 161 M CA 0.650 55.898 55.300 -0.087 0.000 0.918 161 M CB 0.438 32.980 32.600 -0.096 0.000 1.894 161 M HN 0.063 nan 8.290 nan 0.000 0.473 162 D N -0.164 120.189 120.400 -0.077 0.000 2.540 162 D HA 0.097 4.688 4.640 -0.082 0.000 0.229 162 D C -0.529 175.789 176.300 0.030 0.000 1.250 162 D CA -0.083 53.892 54.000 -0.042 0.000 0.817 162 D CB 0.052 40.815 40.800 -0.061 0.000 1.060 162 D HN 0.612 nan 8.370 nan 0.000 0.508 163 H N -0.008 118.964 119.070 -0.163 0.000 3.018 163 H HA 0.586 5.113 4.556 -0.048 0.000 0.334 163 H C -0.435 174.783 175.328 -0.183 0.000 0.983 163 H CA -0.604 55.338 56.048 -0.177 0.000 1.363 163 H CB 1.643 31.222 29.762 -0.304 0.000 1.668 163 H HN 0.031 nan 8.280 nan 0.000 0.513 164 G N 3.555 112.136 108.800 -0.366 0.000 2.370 164 G HA2 0.527 4.437 3.960 -0.082 0.000 0.272 164 G HA3 0.527 4.437 3.960 -0.082 0.000 0.272 164 G C -0.416 174.145 174.900 -0.565 0.000 1.208 164 G CA 0.259 45.152 45.100 -0.345 0.000 0.856 164 G HN 0.709 nan 8.290 nan 0.000 0.500 165 V N 0.366 120.042 119.914 -0.397 0.000 3.076 165 V HA 0.838 4.908 4.120 -0.082 0.000 0.311 165 V C -1.179 174.819 176.094 -0.159 0.000 1.346 165 V CA -1.331 60.760 62.300 -0.348 0.000 1.056 165 V CB 1.647 33.252 31.823 -0.363 0.000 1.093 165 V HN 0.690 nan 8.190 nan 0.000 0.468 166 L N 0.667 121.833 121.223 -0.095 0.000 2.376 166 L HA 0.758 5.049 4.340 -0.082 0.000 0.275 166 L C -0.709 176.207 176.870 0.077 0.000 0.987 166 L CA -0.354 54.488 54.840 0.003 0.000 0.828 166 L CB 1.787 43.864 42.059 0.029 0.000 1.249 166 L HN 0.632 nan 8.230 nan 0.000 0.409 167 V N 6.075 126.048 119.914 0.099 0.000 2.408 167 V HA 0.143 4.213 4.120 -0.082 0.000 0.267 167 V C 0.926 177.186 176.094 0.278 0.000 1.047 167 V CA 0.162 62.579 62.300 0.194 0.000 0.937 167 V CB 1.199 33.097 31.823 0.126 0.000 0.999 167 V HN 0.682 nan 8.190 nan 0.000 0.472 168 V N 2.260 122.384 119.914 0.350 0.000 3.621 168 V HA 0.803 4.874 4.120 -0.082 0.000 0.285 168 V C 0.715 177.051 176.094 0.403 0.000 1.346 168 V CA 0.759 63.297 62.300 0.396 0.000 1.104 168 V CB -0.327 31.726 31.823 0.384 0.000 0.913 168 V HN 0.997 nan 8.190 nan 0.000 0.432 169 G N -0.056 108.971 108.800 0.379 0.000 2.344 169 G HA2 0.484 4.394 3.960 -0.082 0.000 0.282 169 G HA3 0.484 4.394 3.960 -0.082 0.000 0.282 169 G C -1.490 173.620 174.900 0.349 0.000 1.281 169 G CA -0.061 45.161 45.100 0.202 0.000 0.877 169 G HN 1.168 nan 8.290 nan 0.000 0.494 170 Y N -2.402 117.943 120.300 0.076 0.000 2.702 170 Y HA 0.847 5.346 4.550 -0.084 0.000 0.336 170 Y C 0.164 175.877 175.900 -0.311 0.000 1.203 170 Y CA -0.443 57.595 58.100 -0.103 0.000 1.072 170 Y CB 1.000 39.291 38.460 -0.281 0.000 1.327 170 Y HN 1.939 nan 8.280 nan 0.000 0.456 171 G N 0.485 108.963 108.800 -0.537 0.000 2.500 171 G HA2 0.596 4.507 3.960 -0.082 0.000 0.299 171 G HA3 0.596 4.507 3.960 -0.082 0.000 0.299 171 G C -2.173 172.326 174.900 -0.668 0.000 1.242 171 G CA -0.369 44.408 45.100 -0.538 0.000 0.859 171 G HN 1.250 nan 8.290 nan 0.000 0.481 172 F N -0.964 118.672 119.950 -0.525 0.000 2.631 172 F HA 0.853 5.331 4.527 -0.082 0.000 0.308 172 F C -0.797 175.064 175.800 0.101 0.000 1.097 172 F CA -1.463 56.414 58.000 -0.206 0.000 0.952 172 F CB 1.437 40.355 39.000 -0.137 0.000 1.307 172 F HN 0.481 nan 8.300 nan 0.000 0.450 173 E N 1.216 121.544 120.200 0.214 0.000 2.212 173 E HA 0.534 4.834 4.350 -0.082 0.000 0.270 173 E C -0.618 176.041 176.600 0.098 0.000 0.956 173 E CA -1.046 55.416 56.400 0.104 0.000 0.825 173 E CB 2.108 31.893 29.700 0.141 0.000 1.167 173 E HN 0.719 nan 8.360 nan 0.000 0.400 181 K N 0.764 121.206 120.400 0.069 0.000 2.098 181 K HA 0.486 4.756 4.320 -0.082 0.000 0.258 181 K C -1.076 175.551 176.600 0.045 0.000 0.973 181 K CA -0.508 55.765 56.287 -0.023 0.000 0.898 181 K CB 1.248 33.662 32.500 -0.144 0.000 1.057 181 K HN 0.235 nan 8.250 nan 0.000 0.447 182 Y N -2.219 118.053 120.300 -0.046 0.000 2.609 182 Y HA 0.467 4.969 4.550 -0.080 0.000 0.336 182 Y C -1.812 174.070 175.900 -0.031 0.000 1.129 182 Y CA -1.653 56.446 58.100 -0.001 0.000 1.040 182 Y CB 0.545 39.072 38.460 0.113 0.000 1.310 182 Y HN 0.510 nan 8.280 nan 0.000 0.460 183 W N 2.837 124.390 121.300 0.422 0.000 2.390 183 W HA 0.625 5.235 4.660 -0.084 0.000 0.312 183 W C -0.699 176.086 176.519 0.443 0.000 1.123 183 W CA -0.794 56.771 57.345 0.366 0.000 1.202 183 W CB 1.572 31.193 29.460 0.269 0.000 1.251 183 W HN 0.460 nan 8.180 nan 0.000 0.511 184 L N 4.418 126.029 121.223 0.646 0.000 2.283 184 L HA 0.358 4.648 4.340 -0.082 0.000 0.287 184 L C -0.560 176.593 176.870 0.472 0.000 1.073 184 L CA -0.431 54.711 54.840 0.503 0.000 0.822 184 L CB 0.156 42.441 42.059 0.377 0.000 1.186 184 L HN 0.157 nan 8.230 nan 0.000 0.436 185 V N 5.208 125.386 119.914 0.440 0.000 2.448 185 V HA 0.277 4.348 4.120 -0.082 0.000 0.295 185 V C 0.086 176.307 176.094 0.211 0.000 1.025 185 V CA -0.870 61.615 62.300 0.308 0.000 0.859 185 V CB 1.925 33.878 31.823 0.218 0.000 0.988 185 V HN 0.579 nan 8.190 nan 0.000 0.431 186 K N 4.047 124.440 120.400 -0.012 0.000 2.276 186 K HA 0.306 4.577 4.320 -0.082 0.000 0.285 186 K C -0.208 176.194 176.600 -0.330 0.000 1.062 186 K CA -0.328 55.639 56.287 -0.533 0.000 0.918 186 K CB 0.622 32.893 32.500 -0.381 0.000 1.055 186 K HN 0.717 nan 8.250 nan 0.000 0.477 187 N N 0.824 119.314 118.700 -0.350 0.000 2.491 187 N HA 0.186 4.876 4.740 -0.082 0.000 0.279 187 N C -0.666 174.627 175.510 -0.362 0.000 1.236 187 N CA -0.503 52.308 53.050 -0.399 0.000 0.982 187 N CB 1.376 39.516 38.487 -0.578 0.000 1.194 187 N HN 0.504 nan 8.380 nan 0.000 0.582 188 S N -0.347 115.102 115.700 -0.418 0.000 2.592 188 S HA 0.284 4.704 4.470 -0.082 0.000 0.243 188 S C -0.576 173.954 174.600 -0.116 0.000 1.160 188 S CA -0.673 57.322 58.200 -0.342 0.000 1.145 188 S CB -0.564 62.335 63.200 -0.502 0.000 0.909 188 S HN 0.533 nan 8.310 nan 0.000 0.487 189 W N 2.148 123.259 121.300 -0.315 0.000 2.926 189 W HA 0.619 5.319 4.660 0.067 0.000 0.419 189 W C 1.090 177.542 176.519 -0.113 0.000 0.993 189 W CA -0.561 56.619 57.345 -0.276 0.000 2.025 189 W CB -0.351 28.843 29.460 -0.444 0.000 1.152 189 W HN 0.751 nan 8.180 nan 0.000 0.659 190 G N 1.593 110.451 108.800 0.096 0.000 2.781 190 G HA2 -0.274 3.637 3.960 -0.082 0.000 0.683 190 G HA3 -0.274 3.637 3.960 -0.082 0.000 0.683 190 G C 0.641 175.641 174.900 0.167 0.000 1.390 190 G CA -0.135 45.025 45.100 0.100 0.000 0.850 190 G HN 0.359 nan 8.290 nan 0.000 0.557 191 E N -0.539 119.744 120.200 0.139 0.000 2.489 191 E HA 0.141 4.442 4.350 -0.082 0.000 0.193 191 E C 1.070 177.764 176.600 0.157 0.000 1.057 191 E CA 0.813 57.306 56.400 0.156 0.000 0.866 191 E CB 0.227 29.999 29.700 0.121 0.000 0.916 191 E HN 0.409 nan 8.360 nan 0.000 0.500 192 E N 0.232 120.533 120.200 0.168 0.000 2.479 192 E HA 0.021 4.322 4.350 -0.082 0.000 0.193 192 E C -0.571 176.148 176.600 0.198 0.000 1.049 192 E CA 0.101 56.585 56.400 0.140 0.000 0.870 192 E CB -0.068 29.696 29.700 0.107 0.000 0.944 192 E HN 0.374 nan 8.360 nan 0.000 0.492 193 W N 1.398 122.752 121.300 0.090 0.000 2.496 193 W HA 0.439 5.033 4.660 -0.110 0.000 0.327 193 W C 1.061 177.642 176.519 0.103 0.000 1.086 193 W CA 0.666 58.084 57.345 0.122 0.000 1.222 193 W CB 0.769 30.370 29.460 0.236 0.000 1.304 193 W HN 0.263 nan 8.180 nan 0.000 0.547 194 G N 4.142 112.409 108.800 -0.888 0.000 2.582 194 G HA2 -0.341 3.570 3.960 -0.082 0.000 0.288 194 G HA3 -0.341 3.570 3.960 -0.082 0.000 0.288 194 G C -0.234 174.475 174.900 -0.318 0.000 1.247 194 G CA 0.541 45.135 45.100 -0.844 0.000 0.972 194 G HN 0.712 nan 8.290 nan 0.000 0.557 195 M N 2.008 121.553 119.600 -0.091 0.000 2.923 195 M HA 0.453 4.883 4.480 -0.082 0.000 0.311 195 M C 1.262 177.644 176.300 0.138 0.000 1.376 195 M CA 0.932 56.232 55.300 0.000 0.000 1.468 195 M CB 0.431 33.046 32.600 0.026 0.000 1.151 195 M HN 2.075 nan 8.290 nan 0.000 0.517 196 G N 1.162 110.028 108.800 0.111 0.000 2.249 196 G HA2 -0.179 3.731 3.960 -0.082 0.000 0.273 196 G HA3 -0.179 3.731 3.960 -0.082 0.000 0.273 196 G C 0.776 175.844 174.900 0.280 0.000 1.036 196 G CA 0.461 45.666 45.100 0.175 0.000 0.824 196 G HN 1.208 nan 8.290 nan 0.000 0.504 197 G N -2.876 106.098 108.800 0.291 0.000 2.175 197 G HA2 -0.217 3.694 3.960 -0.082 0.000 0.244 197 G HA3 -0.217 3.694 3.960 -0.082 0.000 0.244 197 G C 0.256 175.314 174.900 0.262 0.000 0.982 197 G CA 0.753 46.050 45.100 0.329 0.000 0.641 197 G HN 1.253 nan 8.290 nan 0.000 0.527 198 Y N -1.121 119.334 120.300 0.259 0.000 2.496 198 Y HA 0.732 5.235 4.550 -0.078 0.000 0.331 198 Y C 0.351 176.388 175.900 0.227 0.000 1.140 198 Y CA -0.570 57.671 58.100 0.235 0.000 1.166 198 Y CB 2.297 40.842 38.460 0.142 0.000 1.249 198 Y HN 0.373 nan 8.280 nan 0.000 0.479 199 V N 2.418 122.536 119.914 0.340 0.000 2.841 199 V HA 0.461 4.532 4.120 -0.082 0.000 0.310 199 V C -1.452 174.731 176.094 0.148 0.000 1.090 199 V CA -1.149 61.197 62.300 0.077 0.000 0.930 199 V CB 1.893 33.554 31.823 -0.270 0.000 1.014 199 V HN 0.718 nan 8.190 nan 0.000 0.425 200 K N 7.216 127.674 120.400 0.097 0.000 2.250 200 K HA 0.489 4.760 4.320 -0.082 0.000 0.280 200 K C -0.588 176.161 176.600 0.248 0.000 1.098 200 K CA -0.413 55.942 56.287 0.114 0.000 0.916 200 K CB 0.859 33.232 32.500 -0.212 0.000 1.209 200 K HN 0.564 nan 8.250 nan 0.000 0.461 201 M N 2.012 121.850 119.600 0.397 0.000 2.233 201 M HA 0.219 4.649 4.480 -0.082 0.000 0.355 201 M C 0.357 176.984 176.300 0.546 0.000 1.191 201 M CA -0.706 54.890 55.300 0.493 0.000 1.101 201 M CB 1.169 34.065 32.600 0.494 0.000 1.592 201 M HN 0.583 nan 8.290 nan 0.000 0.461 202 A N 3.807 126.930 122.820 0.505 0.000 2.566 202 A HA 0.054 4.325 4.320 -0.082 0.000 0.245 202 A C 0.247 178.079 177.584 0.414 0.000 1.056 202 A CA 0.435 52.702 52.037 0.383 0.000 0.757 202 A CB -0.242 18.950 19.000 0.320 0.000 0.979 202 A HN 0.804 nan 8.150 nan 0.000 0.508 203 K N 2.234 122.741 120.400 0.178 0.000 2.207 203 K HA 0.364 4.635 4.320 -0.082 0.000 0.255 203 K C -0.717 175.878 176.600 -0.008 0.000 0.941 203 K CA -0.522 55.739 56.287 -0.043 0.000 0.825 203 K CB 0.710 32.804 32.500 -0.677 0.000 1.119 203 K HN 0.696 nan 8.250 nan 0.000 0.430 204 D N 2.525 122.968 120.400 0.072 0.000 2.723 204 D HA -0.159 4.432 4.640 -0.082 0.000 0.236 204 D C -0.745 175.599 176.300 0.073 0.000 1.138 204 D CA 0.651 54.682 54.000 0.052 0.000 0.676 204 D CB -0.270 40.491 40.800 -0.064 0.000 1.069 204 D HN 0.529 nan 8.370 nan 0.000 0.430 205 R N 0.333 120.929 120.500 0.160 0.000 3.026 205 R HA 0.220 4.511 4.340 -0.082 0.000 0.317 205 R C 0.383 176.826 176.300 0.238 0.000 1.278 205 R CA -0.557 55.644 56.100 0.168 0.000 1.407 205 R CB 0.158 30.576 30.300 0.197 0.000 1.368 205 R HN 0.230 nan 8.270 nan 0.000 0.612 206 R N 0.839 121.443 120.500 0.174 0.000 3.336 206 R HA -0.238 4.053 4.340 -0.082 0.000 0.260 206 R C -0.185 176.221 176.300 0.177 0.000 1.032 206 R CA 0.646 56.840 56.100 0.157 0.000 0.693 206 R CB -1.795 28.591 30.300 0.145 0.000 1.134 206 R HN 0.540 nan 8.270 nan 0.000 0.433 207 N N 0.384 119.207 118.700 0.204 0.000 2.727 207 N HA -0.231 4.460 4.740 -0.082 0.000 0.251 207 N C -0.444 175.178 175.510 0.186 0.000 1.040 207 N CA 1.379 54.537 53.050 0.181 0.000 0.712 207 N CB -0.738 37.810 38.487 0.101 0.000 0.912 207 N HN 0.605 nan 8.380 nan 0.000 0.545 208 H N 0.520 119.697 119.070 0.179 0.000 3.125 208 H HA 0.141 4.647 4.556 -0.083 0.000 0.310 208 H C 1.181 176.568 175.328 0.100 0.000 0.980 208 H CA 1.501 57.638 56.048 0.148 0.000 1.422 208 H CB -0.015 29.896 29.762 0.248 0.000 1.432 208 H HN 0.454 nan 8.280 nan 0.000 0.577 209 c N 3.124 121.465 118.600 -0.431 0.000 4.326 209 c HA -0.171 4.350 4.570 -0.082 0.000 0.284 209 c C 1.723 175.735 174.090 -0.130 0.000 1.419 209 c CA 1.137 57.287 56.329 -0.298 0.000 1.920 209 c CB -2.317 40.040 42.510 -0.255 0.000 1.306 209 c HN 1.473 nan 8.230 nan 0.000 0.786 210 G N -0.103 108.652 108.800 -0.075 0.000 2.179 210 G HA2 -0.343 3.568 3.960 -0.082 0.000 0.257 210 G HA3 -0.343 3.568 3.960 -0.082 0.000 0.257 210 G C 0.476 175.329 174.900 -0.078 0.000 1.010 210 G CA 0.546 45.612 45.100 -0.057 0.000 0.736 210 G HN 0.866 nan 8.290 nan 0.000 0.513 211 I N -0.406 120.112 120.570 -0.087 0.000 2.248 211 I HA -0.199 3.922 4.170 -0.082 0.000 0.248 211 I C 2.763 178.747 176.117 -0.221 0.000 1.107 211 I CA 1.917 63.109 61.300 -0.181 0.000 1.373 211 I CB -0.415 37.411 38.000 -0.289 0.000 1.055 211 I HN 0.386 nan 8.210 nan 0.000 0.418 212 A N -0.427 122.302 122.820 -0.152 0.000 2.275 212 A HA 0.123 4.394 4.320 -0.082 0.000 0.212 212 A C 2.190 179.737 177.584 -0.063 0.000 1.201 212 A CA 0.344 52.306 52.037 -0.124 0.000 0.843 212 A CB -0.221 18.745 19.000 -0.058 0.000 0.873 212 A HN 0.302 nan 8.150 nan 0.000 0.492 213 S N -0.395 115.270 115.700 -0.058 0.000 2.496 213 S HA 0.307 4.728 4.470 -0.082 0.000 0.224 213 S C 1.020 175.595 174.600 -0.042 0.000 0.996 213 S CA 0.757 58.934 58.200 -0.039 0.000 0.927 213 S CB 0.189 63.366 63.200 -0.037 0.000 0.774 213 S HN 0.807 nan 8.310 nan 0.000 0.524 214 A N 0.932 123.718 122.820 -0.057 0.000 3.234 214 A HA 0.734 5.004 4.320 -0.082 0.000 0.247 214 A C -0.064 177.495 177.584 -0.041 0.000 0.938 214 A CA -0.414 51.591 52.037 -0.053 0.000 1.039 214 A CB 0.072 19.023 19.000 -0.081 0.000 1.197 214 A HN 0.294 nan 8.150 nan 0.000 0.498 215 A N 0.962 123.772 122.820 -0.016 0.000 2.301 215 A HA 0.872 5.143 4.320 -0.082 0.000 0.312 215 A C 0.360 178.001 177.584 0.094 0.000 1.182 215 A CA 0.307 52.355 52.037 0.018 0.000 0.826 215 A CB 0.489 19.482 19.000 -0.012 0.000 1.134 215 A HN 1.732 nan 8.150 nan 0.000 0.501 216 S N 0.598 116.395 115.700 0.161 0.000 2.615 216 S HA 0.826 5.246 4.470 -0.082 0.000 0.269 216 S C -1.018 173.775 174.600 0.320 0.000 1.161 216 S CA -0.559 57.772 58.200 0.220 0.000 0.817 216 S CB 0.991 64.333 63.200 0.237 0.000 1.131 216 S HN 1.807 nan 8.310 nan 0.000 0.467 217 Y N -2.018 118.327 120.300 0.074 0.000 2.581 217 Y HA 0.887 5.388 4.550 -0.083 0.000 0.337 217 Y C -3.424 172.230 175.900 -0.410 0.000 1.108 217 Y CA -2.397 55.610 58.100 -0.155 0.000 1.033 217 Y CB 1.045 39.457 38.460 -0.081 0.000 1.318 217 Y HN 0.610 nan 8.280 nan 0.000 0.459 218 P HA 0.263 nan 4.420 nan 0.000 0.282 218 P C -0.816 176.401 177.300 -0.137 0.000 1.259 218 P CA -0.383 62.360 63.100 -0.595 0.000 0.826 218 P CB 1.857 33.042 31.700 -0.859 0.000 1.064 219 T N -0.952 113.542 114.554 -0.100 0.000 2.770 219 T HA 0.523 4.823 4.350 -0.082 0.000 0.297 219 T C 0.456 175.147 174.700 -0.015 0.000 0.997 219 T CA -0.616 61.475 62.100 -0.014 0.000 0.949 219 T CB 0.155 69.002 68.868 -0.035 0.000 0.941 219 T HN 0.354 nan 8.240 nan 0.000 0.457 220 V N 0.000 119.913 119.914 -0.002 0.000 2.409 220 V HA 0.000 4.071 4.120 -0.082 0.000 0.244 220 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 220 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 220 V HN 0.000 nan 8.190 nan 0.000 0.556