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 1i4u_1_B DATA FIRST_RESID 2 DATA SEQUENCE KIPDFVVPGK cASVDRNKLW AEQTPNRNSY AGVWYQFALT NNPYQLIEKc DATA SEQUENCE VRNEYSFDGK QFVIESTGIA YDGNLLKRNG KLYPNPFGEP HLSIDYENSF DATA SEQUENCE AAPLVILETD YSNYAcLYSc IDYNFGYHSD FSFIFSRSAN LADQYVKKcE DATA SEQUENCE AAFKNINVDT TRFVKTVQGS ScPYDTQKTL 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.538 176.600 -0.103 0.000 0.988 2 K CA 0.000 56.241 56.287 -0.076 0.000 0.838 2 K CB 0.000 32.464 32.500 -0.059 0.000 1.064 3 I N 0.763 121.258 120.570 -0.126 0.000 2.664 3 I HA 0.792 4.965 4.170 0.005 0.000 0.308 3 I C -1.839 174.152 176.117 -0.210 0.000 0.984 3 I CA -2.156 59.039 61.300 -0.175 0.000 1.213 3 I CB 1.075 38.971 38.000 -0.173 0.000 1.379 3 I HN 0.361 nan 8.210 nan 0.000 0.501 4 P HA 0.105 nan 4.420 nan 0.000 0.269 4 P C -0.446 176.594 177.300 -0.433 0.000 1.209 4 P CA -0.055 62.755 63.100 -0.483 0.000 0.776 4 P CB 0.426 31.491 31.700 -1.058 0.000 0.876 5 D N 0.645 120.883 120.400 -0.271 0.000 2.378 5 D HA -0.152 4.491 4.640 0.005 0.000 0.222 5 D C 0.817 177.054 176.300 -0.105 0.000 0.980 5 D CA 0.786 54.706 54.000 -0.133 0.000 0.907 5 D CB -0.969 39.802 40.800 -0.049 0.000 0.899 5 D HN 0.487 nan 8.370 nan 0.000 0.527 6 F N -1.266 118.636 119.950 -0.081 0.000 2.664 6 F HA 0.430 4.958 4.527 0.001 0.000 0.303 6 F C -0.123 175.609 175.800 -0.112 0.000 1.092 6 F CA -1.044 56.859 58.000 -0.161 0.000 1.305 6 F CB -0.073 38.825 39.000 -0.170 0.000 1.054 6 F HN -0.253 nan 8.300 nan 0.000 0.565 7 V N 2.835 122.612 119.914 -0.229 0.000 2.313 7 V HA 0.458 4.581 4.120 0.005 0.000 0.278 7 V C -0.308 175.827 176.094 0.068 0.000 1.017 7 V CA -0.827 61.477 62.300 0.008 0.000 0.823 7 V CB 1.216 33.003 31.823 -0.061 0.000 1.010 7 V HN 0.077 nan 8.190 nan 0.000 0.443 8 V N 7.392 127.268 119.914 -0.063 0.000 2.604 8 V HA 0.475 4.598 4.120 0.005 0.000 0.305 8 V C -2.392 173.439 176.094 -0.438 0.000 1.043 8 V CA -2.345 59.790 62.300 -0.275 0.000 0.888 8 V CB 2.389 33.898 31.823 -0.523 0.000 0.995 8 V HN 0.616 nan 8.190 nan 0.000 0.429 9 P HA 0.364 nan 4.420 nan 0.000 0.268 9 P C 0.386 177.526 177.300 -0.268 0.000 1.208 9 P CA 1.277 63.830 63.100 -0.911 0.000 0.777 9 P CB 0.433 31.774 31.700 -0.598 0.000 0.875 10 G N 0.146 108.836 108.800 -0.185 0.000 2.756 10 G HA2 -0.096 3.867 3.960 0.005 0.000 0.678 10 G HA3 -0.096 3.867 3.960 0.005 0.000 0.678 10 G C -0.820 174.163 174.900 0.138 0.000 1.349 10 G CA -0.618 44.486 45.100 0.007 0.000 0.847 10 G HN 0.701 nan 8.290 nan 0.000 0.548 11 K N -0.790 119.606 120.400 -0.008 0.000 2.202 11 K HA 0.537 4.860 4.320 0.005 0.000 0.264 11 K C 0.905 177.293 176.600 -0.354 0.000 1.010 11 K CA 0.000 56.230 56.287 -0.095 0.000 0.940 11 K CB 0.319 32.772 32.500 -0.079 0.000 0.983 11 K HN 0.867 nan 8.250 nan 0.000 0.475 12 c N 3.348 121.718 118.600 -0.383 0.000 2.597 12 c HA 0.202 4.775 4.570 0.005 0.000 0.412 12 c C 0.714 174.655 174.090 -0.248 0.000 1.348 12 c CA -0.322 55.744 56.329 -0.438 0.000 1.769 12 c CB -1.122 41.274 42.510 -0.190 0.000 2.641 12 c HN 0.804 nan 8.230 nan 0.000 0.612 13 A N 4.072 126.778 122.820 -0.191 0.000 2.507 13 A HA 0.315 4.638 4.320 0.005 0.000 0.235 13 A C 0.611 178.160 177.584 -0.058 0.000 1.070 13 A CA 0.227 52.200 52.037 -0.107 0.000 0.768 13 A CB 0.178 19.117 19.000 -0.101 0.000 1.011 13 A HN 0.887 nan 8.150 nan 0.000 0.502 14 S N 0.543 116.207 115.700 -0.060 0.000 2.448 14 S HA 0.287 4.760 4.470 0.005 0.000 0.279 14 S C 0.855 175.424 174.600 -0.052 0.000 1.195 14 S CA -0.524 57.651 58.200 -0.042 0.000 1.051 14 S CB 0.749 63.926 63.200 -0.038 0.000 0.948 14 S HN 0.555 nan 8.310 nan 0.000 0.493 15 V N 3.020 122.912 119.914 -0.037 0.000 3.643 15 V HA 0.115 4.238 4.120 0.005 0.000 0.280 15 V C -0.253 175.815 176.094 -0.042 0.000 1.351 15 V CA 0.047 62.308 62.300 -0.065 0.000 1.073 15 V CB -0.443 31.355 31.823 -0.043 0.000 0.863 15 V HN 0.926 nan 8.190 nan 0.000 0.436 16 D N -0.127 120.265 120.400 -0.014 0.000 2.798 16 D HA -0.164 4.479 4.640 0.005 0.000 0.237 16 D C 1.196 177.514 176.300 0.029 0.000 1.092 16 D CA 0.426 54.426 54.000 0.001 0.000 0.727 16 D CB -1.063 39.730 40.800 -0.011 0.000 1.087 16 D HN 0.376 nan 8.370 nan 0.000 0.437 17 R N 0.188 120.717 120.500 0.048 0.000 2.120 17 R HA -0.063 4.280 4.340 0.005 0.000 0.234 17 R C 1.934 178.308 176.300 0.124 0.000 1.123 17 R CA 0.911 57.069 56.100 0.096 0.000 0.975 17 R CB -0.027 30.335 30.300 0.104 0.000 0.866 17 R HN 0.311 nan 8.270 nan 0.000 0.446 18 N N 0.818 119.566 118.700 0.081 0.000 2.171 18 N HA -0.174 4.569 4.740 0.005 0.000 0.184 18 N C 1.647 177.239 175.510 0.136 0.000 1.021 18 N CA 0.935 54.047 53.050 0.103 0.000 0.854 18 N CB -0.112 38.405 38.487 0.050 0.000 0.994 18 N HN 0.249 nan 8.380 nan 0.000 0.426 19 K N 1.478 121.930 120.400 0.086 0.000 2.063 19 K HA -0.085 4.238 4.320 0.005 0.000 0.208 19 K C 2.077 178.728 176.600 0.085 0.000 1.048 19 K CA 0.904 57.234 56.287 0.070 0.000 0.928 19 K CB -0.093 32.429 32.500 0.037 0.000 0.713 19 K HN 0.087 nan 8.250 nan 0.000 0.442 20 L N -0.262 121.019 121.223 0.097 0.000 2.056 20 L HA -0.155 4.188 4.340 0.005 0.000 0.207 20 L C 2.549 179.500 176.870 0.135 0.000 1.078 20 L CA 0.963 55.853 54.840 0.083 0.000 0.749 20 L CB -0.561 41.538 42.059 0.067 0.000 0.901 20 L HN 0.458 nan 8.230 nan 0.000 0.433 21 W N 1.137 122.439 121.300 0.004 0.000 2.358 21 W HA -0.223 4.439 4.660 0.004 0.000 0.303 21 W C 2.424 178.950 176.519 0.011 0.000 1.208 21 W CA 1.669 59.020 57.345 0.010 0.000 1.274 21 W CB 0.049 29.522 29.460 0.021 0.000 1.138 21 W HN 0.189 nan 8.180 nan 0.000 0.515 22 A N 0.607 123.538 122.820 0.184 0.000 1.933 22 A HA -0.239 4.084 4.320 0.005 0.000 0.218 22 A C 1.801 179.382 177.584 -0.004 0.000 1.175 22 A CA 1.920 54.006 52.037 0.082 0.000 0.628 22 A CB -0.872 18.187 19.000 0.098 0.000 0.814 22 A HN 0.446 nan 8.150 nan 0.000 0.444 23 E N -0.731 119.472 120.200 0.005 0.000 2.106 23 E HA -0.189 4.164 4.350 0.005 0.000 0.192 23 E C 2.238 178.816 176.600 -0.036 0.000 0.984 23 E CA 1.378 57.776 56.400 -0.005 0.000 0.806 23 E CB -0.112 29.597 29.700 0.014 0.000 0.750 23 E HN 0.754 nan 8.360 nan 0.000 0.458 24 Q N -0.467 119.277 119.800 -0.095 0.000 2.297 24 Q HA 0.011 4.354 4.340 0.005 0.000 0.203 24 Q C 2.061 177.900 176.000 -0.269 0.000 0.931 24 Q CA 0.942 56.668 55.803 -0.128 0.000 0.885 24 Q CB 0.377 29.007 28.738 -0.179 0.000 0.991 24 Q HN 0.113 nan 8.270 nan 0.000 0.498 25 T N 1.776 116.083 114.554 -0.412 0.000 2.746 25 T HA -0.092 4.261 4.350 0.005 0.000 0.267 25 T C -1.031 173.508 174.700 -0.269 0.000 1.039 25 T CA 1.176 62.987 62.100 -0.481 0.000 1.142 25 T CB -0.984 67.506 68.868 -0.630 0.000 0.866 25 T HN 0.187 nan 8.240 nan 0.000 0.444 26 P HA 0.060 nan 4.420 nan 0.000 0.226 26 P C 0.393 177.584 177.300 -0.182 0.000 1.153 26 P CA 0.883 63.900 63.100 -0.140 0.000 0.777 26 P CB -0.152 31.490 31.700 -0.098 0.000 0.794 27 N N -1.116 117.441 118.700 -0.238 0.000 2.235 27 N HA 0.111 4.854 4.740 0.005 0.000 0.209 27 N C 1.369 176.669 175.510 -0.350 0.000 1.122 27 N CA -0.362 52.472 53.050 -0.359 0.000 0.845 27 N CB 0.070 38.236 38.487 -0.536 0.000 1.004 27 N HN -0.069 nan 8.380 nan 0.000 0.499 28 R N 1.213 121.491 120.500 -0.369 0.000 2.103 28 R HA -0.194 4.149 4.340 0.005 0.000 0.242 28 R C 1.543 177.553 176.300 -0.484 0.000 1.142 28 R CA 1.664 57.462 56.100 -0.503 0.000 0.960 28 R CB -0.943 28.521 30.300 -1.393 0.000 0.858 28 R HN 0.661 nan 8.270 nan 0.000 0.439 29 N N 0.114 118.519 118.700 -0.492 0.000 2.192 29 N HA -0.146 4.597 4.740 0.005 0.000 0.188 29 N C 1.378 176.872 175.510 -0.026 0.000 1.013 29 N CA 1.449 54.424 53.050 -0.126 0.000 0.863 29 N CB -0.229 38.255 38.487 -0.005 0.000 0.990 29 N HN -0.056 nan 8.380 nan 0.000 0.430 30 S N -0.943 114.680 115.700 -0.129 0.000 2.489 30 S HA -0.043 4.430 4.470 0.005 0.000 0.228 30 S C 1.034 175.737 174.600 0.171 0.000 0.995 30 S CA -0.009 58.121 58.200 -0.117 0.000 0.934 30 S CB -0.321 62.602 63.200 -0.462 0.000 0.771 30 S HN 0.441 nan 8.310 nan 0.000 0.522 31 Y N 2.413 122.818 120.300 0.174 0.000 2.544 31 Y HA 0.428 4.981 4.550 0.004 0.000 0.286 31 Y C 1.154 177.219 175.900 0.276 0.000 1.141 31 Y CA -0.393 57.921 58.100 0.357 0.000 1.299 31 Y CB -0.453 38.123 38.460 0.193 0.000 1.030 31 Y HN 0.200 nan 8.280 nan 0.000 0.543 32 A N 0.166 123.171 122.820 0.307 0.000 2.346 32 A HA 0.519 4.842 4.320 0.005 0.000 0.255 32 A C 1.088 178.682 177.584 0.016 0.000 1.113 32 A CA 0.567 52.781 52.037 0.294 0.000 0.798 32 A CB -0.916 18.316 19.000 0.387 0.000 1.073 32 A HN 0.922 nan 8.150 nan 0.000 0.502 33 G N -2.357 106.475 108.800 0.052 0.000 2.512 33 G HA2 0.138 4.100 3.960 0.005 0.000 0.210 33 G HA3 0.138 4.100 3.960 0.005 0.000 0.210 33 G C -0.545 174.244 174.900 -0.184 0.000 1.295 33 G CA -0.353 44.682 45.100 -0.108 0.000 0.934 33 G HN 1.632 nan 8.290 nan 0.000 0.554 34 V N 0.234 119.940 119.914 -0.346 0.000 2.439 34 V HA 0.678 4.801 4.120 0.005 0.000 0.282 34 V C -0.415 175.314 176.094 -0.608 0.000 1.039 34 V CA 0.039 62.108 62.300 -0.384 0.000 0.913 34 V CB 1.265 32.853 31.823 -0.393 0.000 0.983 34 V HN 0.623 nan 8.190 nan 0.000 0.460 35 W N 3.548 124.589 121.300 -0.432 0.000 2.656 35 W HA 0.632 5.294 4.660 0.004 0.000 0.327 35 W C -0.829 175.269 176.519 -0.700 0.000 1.041 35 W CA -0.571 56.479 57.345 -0.492 0.000 1.229 35 W CB 1.422 30.565 29.460 -0.529 0.000 1.397 35 W HN 0.450 nan 8.180 nan 0.000 0.479 36 Y N 1.364 121.633 120.300 -0.051 0.000 2.334 36 Y HA 0.218 4.770 4.550 0.003 0.000 0.328 36 Y C 0.580 176.432 175.900 -0.080 0.000 1.130 36 Y CA -0.931 57.127 58.100 -0.070 0.000 1.163 36 Y CB 1.206 39.678 38.460 0.019 0.000 1.207 36 Y HN 0.286 nan 8.280 nan 0.000 0.471 37 Q N 3.358 123.206 119.800 0.079 0.000 2.344 37 Q HA 0.070 4.413 4.340 0.005 0.000 0.253 37 Q C 0.085 176.309 176.000 0.373 0.000 1.050 37 Q CA -0.123 55.831 55.803 0.252 0.000 0.912 37 Q CB 0.216 29.120 28.738 0.277 0.000 1.258 37 Q HN 0.902 nan 8.270 nan 0.000 0.443 38 F N 3.959 124.096 119.950 0.311 0.000 2.187 38 F HA 0.253 4.785 4.527 0.008 0.000 0.295 38 F C 0.113 176.047 175.800 0.223 0.000 1.091 38 F CA 0.974 59.118 58.000 0.241 0.000 1.308 38 F CB 0.505 39.641 39.000 0.226 0.000 1.030 38 F HN 0.567 nan 8.300 nan 0.000 0.487 39 A N 0.102 123.106 122.820 0.306 0.000 2.608 39 A HA 0.643 4.966 4.320 0.005 0.000 0.292 39 A C -1.704 176.143 177.584 0.439 0.000 1.066 39 A CA -0.286 51.891 52.037 0.232 0.000 0.676 39 A CB 1.083 20.200 19.000 0.194 0.000 1.277 39 A HN 0.524 nan 8.150 nan 0.000 0.413 40 L N -1.143 120.297 121.223 0.361 0.000 2.622 40 L HA 0.927 5.270 4.340 0.005 0.000 0.258 40 L C -0.278 176.529 176.870 -0.105 0.000 0.996 40 L CA -0.504 54.433 54.840 0.161 0.000 0.858 40 L CB 1.866 43.951 42.059 0.044 0.000 1.449 40 L HN 0.960 nan 8.230 nan 0.000 0.411 41 T N -1.424 112.845 114.554 -0.474 0.000 2.899 41 T HA 0.243 4.596 4.350 0.005 0.000 0.284 41 T C 0.340 174.913 174.700 -0.211 0.000 1.004 41 T CA -0.496 61.335 62.100 -0.449 0.000 1.043 41 T CB 0.787 69.262 68.868 -0.655 0.000 1.013 41 T HN 0.716 nan 8.240 nan 0.000 0.518 42 N N 2.624 121.265 118.700 -0.097 0.000 2.236 42 N HA -0.102 4.641 4.740 0.005 0.000 0.274 42 N C -0.690 174.766 175.510 -0.090 0.000 1.339 42 N CA 0.533 53.576 53.050 -0.012 0.000 0.845 42 N CB -0.589 37.988 38.487 0.149 0.000 1.091 42 N HN 0.722 nan 8.380 nan 0.000 0.489 43 N N 4.687 123.305 118.700 -0.138 0.000 2.491 43 N HA 0.317 5.060 4.740 0.005 0.000 0.274 43 N C -2.277 173.001 175.510 -0.386 0.000 1.023 43 N CA -1.552 51.349 53.050 -0.248 0.000 0.902 43 N CB 1.806 40.235 38.487 -0.096 0.000 1.267 43 N HN 0.378 nan 8.380 nan 0.000 0.503 44 P HA 0.092 nan 4.420 nan 0.000 0.249 44 P C 0.152 177.063 177.300 -0.649 0.000 1.229 44 P CA 0.472 63.178 63.100 -0.656 0.000 0.788 44 P CB 0.198 31.432 31.700 -0.776 0.000 1.072 45 Y N -0.325 119.784 120.300 -0.318 0.000 2.503 45 Y HA 0.193 4.748 4.550 0.009 0.000 0.277 45 Y C 1.487 177.286 175.900 -0.170 0.000 1.102 45 Y CA -0.305 57.635 58.100 -0.265 0.000 1.261 45 Y CB -0.641 37.617 38.460 -0.337 0.000 1.096 45 Y HN -0.063 nan 8.280 nan 0.000 0.546 46 Q N 1.714 121.525 119.800 0.018 0.000 2.286 46 Q HA 0.132 4.475 4.340 0.005 0.000 0.265 46 Q C 0.261 176.341 176.000 0.134 0.000 1.080 46 Q CA 0.501 56.343 55.803 0.065 0.000 0.906 46 Q CB 0.412 29.238 28.738 0.147 0.000 1.227 46 Q HN 0.529 nan 8.270 nan 0.000 0.409 47 L N 3.969 125.249 121.223 0.095 0.000 2.492 47 L HA 0.197 4.540 4.340 0.005 0.000 0.223 47 L C 0.255 177.243 176.870 0.196 0.000 1.132 47 L CA 0.105 55.042 54.840 0.163 0.000 0.850 47 L CB 0.007 42.113 42.059 0.079 0.000 0.966 47 L HN 0.631 nan 8.230 nan 0.000 0.454 48 I N -0.152 120.481 120.570 0.104 0.000 2.312 48 I HA 0.048 4.221 4.170 0.005 0.000 0.290 48 I C 1.167 177.225 176.117 -0.098 0.000 1.008 48 I CA 0.032 61.333 61.300 0.003 0.000 1.226 48 I CB 1.732 39.744 38.000 0.019 0.000 1.371 48 I HN 0.053 nan 8.210 nan 0.000 0.468 49 E N 5.954 125.917 120.200 -0.395 0.000 2.060 49 E HA 0.064 4.416 4.350 0.005 0.000 0.189 49 E C 0.125 176.575 176.600 -0.251 0.000 0.974 49 E CA 0.880 56.906 56.400 -0.624 0.000 0.808 49 E CB 0.587 29.565 29.700 -1.203 0.000 0.768 49 E HN 0.527 nan 8.360 nan 0.000 0.453 50 K N -1.154 119.142 120.400 -0.174 0.000 2.385 50 K HA 0.357 4.679 4.320 0.005 0.000 0.248 50 K C -0.523 176.072 176.600 -0.010 0.000 0.955 50 K CA -0.474 55.766 56.287 -0.080 0.000 0.816 50 K CB 2.184 34.626 32.500 -0.097 0.000 1.250 50 K HN 0.132 nan 8.250 nan 0.000 0.434 51 c N 0.400 119.029 118.600 0.050 0.000 4.456 51 c HA -0.120 4.453 4.570 0.005 0.000 0.288 51 c C 0.513 174.758 174.090 0.259 0.000 1.374 51 c CA -0.401 56.014 56.329 0.143 0.000 1.956 51 c CB -3.006 39.497 42.510 -0.012 0.000 1.255 51 c HN 0.542 nan 8.230 nan 0.000 0.788 52 V N 1.737 121.766 119.914 0.192 0.000 2.450 52 V HA 0.189 4.312 4.120 0.005 0.000 0.281 52 V C 0.746 176.920 176.094 0.133 0.000 1.019 52 V CA 0.977 63.360 62.300 0.140 0.000 1.062 52 V CB 0.581 32.473 31.823 0.115 0.000 0.979 52 V HN 0.535 nan 8.190 nan 0.000 0.477 53 R N 4.833 125.365 120.500 0.053 0.000 2.451 53 R HA 0.381 4.724 4.340 0.005 0.000 0.307 53 R C -0.994 175.220 176.300 -0.144 0.000 0.965 53 R CA -0.534 55.480 56.100 -0.144 0.000 0.865 53 R CB 0.862 31.133 30.300 -0.049 0.000 1.174 53 R HN 0.730 nan 8.270 nan 0.000 0.455 54 N N 3.456 122.036 118.700 -0.200 0.000 2.476 54 N HA 0.105 4.848 4.740 0.005 0.000 0.257 54 N C -1.290 174.229 175.510 0.015 0.000 0.970 54 N CA -0.404 52.615 53.050 -0.052 0.000 0.938 54 N CB 2.138 40.674 38.487 0.082 0.000 1.144 54 N HN 0.610 nan 8.380 nan 0.000 0.500 55 E N 2.769 122.945 120.200 -0.040 0.000 2.109 55 E HA 0.220 4.573 4.350 0.005 0.000 0.278 55 E C -1.128 175.486 176.600 0.023 0.000 0.954 55 E CA -0.471 55.934 56.400 0.010 0.000 0.779 55 E CB 0.621 30.299 29.700 -0.036 0.000 1.093 55 E HN 0.335 nan 8.360 nan 0.000 0.401 56 Y N 1.791 122.125 120.300 0.057 0.000 2.341 56 Y HA 0.319 4.872 4.550 0.005 0.000 0.337 56 Y C -0.025 176.019 175.900 0.240 0.000 1.014 56 Y CA -0.586 57.619 58.100 0.174 0.000 1.111 56 Y CB 2.230 40.782 38.460 0.154 0.000 1.194 56 Y HN 0.323 nan 8.280 nan 0.000 0.462 57 S N 4.013 119.959 115.700 0.410 0.000 2.519 57 S HA 0.413 4.886 4.470 0.005 0.000 0.309 57 S C -1.416 173.436 174.600 0.419 0.000 1.100 57 S CA -0.603 57.796 58.200 0.333 0.000 1.059 57 S CB 0.554 63.850 63.200 0.160 0.000 1.008 57 S HN 0.437 nan 8.310 nan 0.000 0.478 58 F N 4.142 124.179 119.950 0.146 0.000 2.410 58 F HA 0.399 4.928 4.527 0.004 0.000 0.349 58 F C 0.588 176.314 175.800 -0.123 0.000 1.117 58 F CA -1.479 56.428 58.000 -0.155 0.000 1.104 58 F CB 1.030 39.883 39.000 -0.246 0.000 1.122 58 F HN 0.612 nan 8.300 nan 0.000 0.483 59 D N 2.278 122.245 120.400 -0.722 0.000 2.402 59 D HA 0.291 4.934 4.640 0.005 0.000 0.216 59 D C 1.386 177.221 176.300 -0.775 0.000 1.128 59 D CA 0.510 54.182 54.000 -0.548 0.000 0.833 59 D CB 0.322 40.947 40.800 -0.291 0.000 0.971 59 D HN 0.819 nan 8.370 nan 0.000 0.503 60 G N -0.425 107.431 108.800 -1.573 0.000 2.349 60 G HA2 -0.279 3.684 3.960 0.005 0.000 0.213 60 G HA3 -0.279 3.684 3.960 0.005 0.000 0.213 60 G C 1.296 175.802 174.900 -0.658 0.000 1.044 60 G CA 0.527 45.050 45.100 -0.962 0.000 0.633 60 G HN 0.773 nan 8.290 nan 0.000 0.506 61 K N -0.194 119.867 120.400 -0.564 0.000 2.424 61 K HA 0.723 5.045 4.320 0.005 0.000 0.200 61 K C 1.025 177.605 176.600 -0.034 0.000 1.279 61 K CA 1.869 58.055 56.287 -0.170 0.000 0.918 61 K CB 0.148 32.584 32.500 -0.106 0.000 1.287 61 K HN 1.375 nan 8.250 nan 0.000 0.502 62 Q N -1.507 118.208 119.800 -0.141 0.000 2.615 62 Q HA 0.706 5.049 4.340 0.005 0.000 0.298 62 Q C -1.543 174.466 176.000 0.014 0.000 1.023 62 Q CA -0.911 54.948 55.803 0.093 0.000 0.768 62 Q CB 1.584 30.428 28.738 0.177 0.000 1.500 62 Q HN 0.136 nan 8.270 nan 0.000 0.441 63 F N 0.216 120.380 119.950 0.356 0.000 2.450 63 F HA 0.566 5.096 4.527 0.005 0.000 0.332 63 F C -0.295 175.602 175.800 0.160 0.000 1.093 63 F CA -0.897 57.307 58.000 0.340 0.000 1.003 63 F CB 2.118 41.415 39.000 0.495 0.000 1.151 63 F HN 0.265 nan 8.300 nan 0.000 0.474 64 V N 4.519 124.595 119.914 0.270 0.000 2.472 64 V HA 0.461 4.584 4.120 0.005 0.000 0.290 64 V C -0.034 176.055 176.094 -0.009 0.000 1.037 64 V CA -0.679 61.676 62.300 0.092 0.000 0.908 64 V CB 1.631 33.483 31.823 0.049 0.000 0.985 64 V HN 0.524 nan 8.190 nan 0.000 0.454 65 I N 3.781 124.252 120.570 -0.166 0.000 2.498 65 I HA 0.484 4.657 4.170 0.005 0.000 0.290 65 I C -0.302 175.698 176.117 -0.196 0.000 1.032 65 I CA -0.497 60.605 61.300 -0.329 0.000 1.073 65 I CB 2.114 39.776 38.000 -0.563 0.000 1.251 65 I HN 0.552 nan 8.210 nan 0.000 0.426 66 E N 4.439 124.559 120.200 -0.132 0.000 2.114 66 E HA 0.427 4.780 4.350 0.005 0.000 0.266 66 E C -1.156 175.432 176.600 -0.020 0.000 0.896 66 E CA -0.455 55.917 56.400 -0.048 0.000 0.750 66 E CB 1.941 31.626 29.700 -0.025 0.000 1.121 66 E HN 0.460 nan 8.360 nan 0.000 0.413 67 S N 1.927 117.659 115.700 0.055 0.000 2.449 67 S HA 0.504 4.977 4.470 0.005 0.000 0.310 67 S C -0.137 174.505 174.600 0.070 0.000 1.096 67 S CA -0.694 57.553 58.200 0.079 0.000 1.095 67 S CB 1.360 64.669 63.200 0.181 0.000 1.007 67 S HN 0.590 nan 8.310 nan 0.000 0.474 68 T N -0.162 114.423 114.554 0.052 0.000 2.883 68 T HA 0.980 5.333 4.350 0.005 0.000 0.296 68 T C 0.103 174.847 174.700 0.073 0.000 1.117 68 T CA -0.382 61.754 62.100 0.060 0.000 1.006 68 T CB 1.907 70.812 68.868 0.061 0.000 1.191 68 T HN 0.956 nan 8.240 nan 0.000 0.508 69 G N 0.199 109.035 108.800 0.061 0.000 2.368 69 G HA2 0.382 4.345 3.960 0.005 0.000 0.269 69 G HA3 0.382 4.345 3.960 0.005 0.000 0.269 69 G C -1.884 173.020 174.900 0.007 0.000 1.291 69 G CA -0.826 44.304 45.100 0.049 0.000 0.903 69 G HN 0.946 nan 8.290 nan 0.000 0.483 70 I N 1.935 122.487 120.570 -0.029 0.000 2.339 70 I HA 0.575 4.748 4.170 0.005 0.000 0.290 70 I C 1.028 177.088 176.117 -0.095 0.000 0.994 70 I CA -0.645 60.622 61.300 -0.055 0.000 1.191 70 I CB 1.472 39.428 38.000 -0.073 0.000 1.343 70 I HN 0.803 nan 8.210 nan 0.000 0.458 71 A N 5.198 127.986 122.820 -0.053 0.000 2.346 71 A HA 0.156 4.479 4.320 0.005 0.000 0.255 71 A C 0.505 178.037 177.584 -0.087 0.000 1.113 71 A CA 0.211 52.227 52.037 -0.035 0.000 0.798 71 A CB -0.006 19.018 19.000 0.041 0.000 1.073 71 A HN 0.728 nan 8.150 nan 0.000 0.502 72 Y N -0.153 120.148 120.300 0.002 0.000 2.483 72 Y HA -0.157 4.390 4.550 -0.005 0.000 0.291 72 Y C 1.886 177.785 175.900 -0.001 0.000 1.143 72 Y CA 1.800 59.899 58.100 -0.001 0.000 1.289 72 Y CB 0.022 38.478 38.460 -0.007 0.000 0.983 72 Y HN 0.777 nan 8.280 nan 0.000 0.556 73 D N -1.703 118.766 120.400 0.114 0.000 2.339 73 D HA 0.093 4.736 4.640 0.005 0.000 0.217 73 D C 1.797 178.115 176.300 0.029 0.000 1.050 73 D CA 0.864 54.904 54.000 0.066 0.000 0.856 73 D CB -0.043 40.790 40.800 0.055 0.000 0.922 73 D HN 0.308 nan 8.370 nan 0.000 0.518 74 G N 0.110 108.914 108.800 0.006 0.000 2.175 74 G HA2 -0.260 3.703 3.960 0.005 0.000 0.244 74 G HA3 -0.260 3.703 3.960 0.005 0.000 0.244 74 G C 0.094 174.987 174.900 -0.012 0.000 0.982 74 G CA -0.117 44.975 45.100 -0.013 0.000 0.641 74 G HN 0.407 nan 8.290 nan 0.000 0.527 75 N N 0.290 118.990 118.700 -0.000 0.000 2.508 75 N HA 0.521 5.264 4.740 0.005 0.000 0.285 75 N C 0.828 176.339 175.510 0.000 0.000 1.144 75 N CA -0.462 52.589 53.050 0.003 0.000 0.978 75 N CB 0.984 39.479 38.487 0.013 0.000 1.180 75 N HN 0.252 nan 8.380 nan 0.000 0.484 76 L N 1.358 122.582 121.223 0.002 0.000 2.483 76 L HA 0.127 4.470 4.340 0.005 0.000 0.276 76 L C -0.068 176.813 176.870 0.019 0.000 1.213 76 L CA 0.065 54.909 54.840 0.008 0.000 0.843 76 L CB 0.133 42.199 42.059 0.010 0.000 1.107 76 L HN 0.285 nan 8.230 nan 0.000 0.487 77 L N 3.702 124.940 121.223 0.025 0.000 2.455 77 L HA 0.462 4.805 4.340 0.005 0.000 0.264 77 L C -0.789 176.107 176.870 0.044 0.000 0.968 77 L CA -0.370 54.492 54.840 0.036 0.000 0.827 77 L CB 1.853 43.935 42.059 0.038 0.000 1.317 77 L HN 0.472 nan 8.230 nan 0.000 0.407 78 K N 4.062 124.492 120.400 0.050 0.000 2.270 78 K HA 0.695 5.018 4.320 0.005 0.000 0.255 78 K C -1.161 175.487 176.600 0.080 0.000 0.936 78 K CA -0.757 55.565 56.287 0.059 0.000 0.809 78 K CB 1.163 33.692 32.500 0.048 0.000 1.131 78 K HN 0.577 nan 8.250 nan 0.000 0.427 79 R N 2.853 123.422 120.500 0.115 0.000 2.561 79 R HA 0.330 4.673 4.340 0.005 0.000 0.297 79 R C -0.934 175.480 176.300 0.191 0.000 0.969 79 R CA -0.987 55.225 56.100 0.188 0.000 0.879 79 R CB 1.523 31.974 30.300 0.252 0.000 1.178 79 R HN 0.669 nan 8.270 nan 0.000 0.445 80 N N 0.867 119.638 118.700 0.119 0.000 2.426 80 N HA 0.407 5.150 4.740 0.005 0.000 0.275 80 N C -0.123 175.234 175.510 -0.255 0.000 1.019 80 N CA 0.013 53.046 53.050 -0.029 0.000 0.941 80 N CB 2.169 40.650 38.487 -0.011 0.000 1.123 80 N HN 0.727 nan 8.380 nan 0.000 0.486 81 G N 0.790 109.249 108.800 -0.567 0.000 2.714 81 G HA2 0.677 4.640 3.960 0.005 0.000 0.292 81 G HA3 0.677 4.640 3.960 0.005 0.000 0.292 81 G C -0.944 173.695 174.900 -0.436 0.000 1.308 81 G CA -0.501 43.977 45.100 -1.036 0.000 0.964 81 G HN 0.346 nan 8.290 nan 0.000 0.484 82 K N -0.834 119.393 120.400 -0.289 0.000 2.502 82 K HA 0.569 4.892 4.320 0.005 0.000 0.257 82 K C -1.919 174.698 176.600 0.028 0.000 0.938 82 K CA -0.779 55.512 56.287 0.007 0.000 0.819 82 K CB 2.884 35.525 32.500 0.234 0.000 1.333 82 K HN 0.278 nan 8.250 nan 0.000 0.434 83 L N 3.499 124.842 121.223 0.200 0.000 2.406 83 L HA 0.470 4.813 4.340 0.005 0.000 0.270 83 L C -1.830 175.237 176.870 0.328 0.000 0.982 83 L CA -0.298 54.652 54.840 0.184 0.000 0.843 83 L CB 0.812 43.087 42.059 0.360 0.000 1.225 83 L HN 0.608 nan 8.230 nan 0.000 0.412 84 Y N 2.914 123.376 120.300 0.270 0.000 2.576 84 Y HA 0.882 5.435 4.550 0.005 0.000 0.346 84 Y C -2.838 173.210 175.900 0.247 0.000 1.018 84 Y CA -3.634 54.605 58.100 0.233 0.000 1.050 84 Y CB 0.373 38.915 38.460 0.137 0.000 1.280 84 Y HN 0.381 nan 8.280 nan 0.000 0.474 85 P HA -0.057 nan 4.420 nan 0.000 0.266 85 P C -0.182 177.284 177.300 0.277 0.000 1.195 85 P CA 0.049 63.393 63.100 0.408 0.000 0.768 85 P CB 0.495 32.437 31.700 0.404 0.000 0.838 86 N N 4.530 123.272 118.700 0.071 0.000 2.294 86 N HA -0.081 4.662 4.740 0.005 0.000 0.263 86 N C -1.487 174.048 175.510 0.042 0.000 1.281 86 N CA -0.662 52.392 53.050 0.008 0.000 0.846 86 N CB 0.321 38.615 38.487 -0.321 0.000 1.061 86 N HN 0.194 nan 8.380 nan 0.000 0.478 87 P HA -0.012 nan 4.420 nan 0.000 0.230 87 P C 0.169 177.278 177.300 -0.319 0.000 1.158 87 P CA 0.953 63.966 63.100 -0.146 0.000 0.769 87 P CB 0.020 31.567 31.700 -0.256 0.000 0.807 88 F N -1.581 118.343 119.950 -0.044 0.000 2.765 88 F HA 0.316 4.845 4.527 0.004 0.000 0.302 88 F C 1.779 177.521 175.800 -0.096 0.000 1.111 88 F CA 0.517 58.481 58.000 -0.060 0.000 1.359 88 F CB -0.577 38.390 39.000 -0.055 0.000 1.097 88 F HN -0.047 nan 8.300 nan 0.000 0.577 89 G N 0.616 109.407 108.800 -0.014 0.000 2.143 89 G HA2 -0.286 3.676 3.960 0.005 0.000 0.248 89 G HA3 -0.286 3.676 3.960 0.005 0.000 0.248 89 G C 0.058 174.831 174.900 -0.211 0.000 0.991 89 G CA -0.241 44.802 45.100 -0.095 0.000 0.689 89 G HN 0.397 nan 8.290 nan 0.000 0.522 90 E N 1.060 121.105 120.200 -0.258 0.000 2.383 90 E HA 0.296 4.649 4.350 0.005 0.000 0.264 90 E C -1.802 174.359 176.600 -0.731 0.000 1.050 90 E CA -1.231 54.929 56.400 -0.400 0.000 0.896 90 E CB 0.933 30.404 29.700 -0.381 0.000 0.982 90 E HN 0.155 nan 8.360 nan 0.000 0.424 91 P HA 0.023 nan 4.420 nan 0.000 0.225 91 P C -1.449 175.526 177.300 -0.541 0.000 1.768 91 P CA 0.313 62.806 63.100 -1.013 0.000 0.943 91 P CB -0.403 31.006 31.700 -0.485 0.000 1.936 92 H N -1.295 117.465 119.070 -0.517 0.000 3.014 92 H HA 0.528 5.087 4.556 0.005 0.000 0.337 92 H C -1.151 174.280 175.328 0.172 0.000 1.320 92 H CA -1.150 54.927 56.048 0.048 0.000 1.128 92 H CB 0.050 29.846 29.762 0.057 0.000 1.862 92 H HN -0.189 nan 8.280 nan 0.000 0.536 93 L N 1.036 122.542 121.223 0.472 0.000 2.399 93 L HA 0.519 4.861 4.340 0.005 0.000 0.266 93 L C -0.038 176.965 176.870 0.220 0.000 1.114 93 L CA -0.770 54.263 54.840 0.321 0.000 0.804 93 L CB 1.530 43.749 42.059 0.266 0.000 1.146 93 L HN 0.640 nan 8.230 nan 0.000 0.451 94 S N 1.978 117.678 115.700 0.001 0.000 2.442 94 S HA 0.464 4.937 4.470 0.005 0.000 0.297 94 S C -0.456 173.950 174.600 -0.323 0.000 1.131 94 S CA -0.410 57.693 58.200 -0.162 0.000 1.092 94 S CB 1.346 64.349 63.200 -0.328 0.000 0.998 94 S HN 0.341 nan 8.310 nan 0.000 0.478 95 I N 3.431 123.928 120.570 -0.122 0.000 2.321 95 I HA 0.447 4.620 4.170 0.005 0.000 0.291 95 I C -0.820 175.305 176.117 0.013 0.000 0.998 95 I CA -0.107 61.168 61.300 -0.042 0.000 1.227 95 I CB 0.828 38.870 38.000 0.072 0.000 1.368 95 I HN 0.432 nan 8.210 nan 0.000 0.466 96 D N 6.048 126.455 120.400 0.012 0.000 2.780 96 D HA 0.389 5.032 4.640 0.005 0.000 0.242 96 D C -1.759 174.584 176.300 0.072 0.000 1.135 96 D CA -0.125 53.938 54.000 0.105 0.000 0.859 96 D CB 1.238 42.138 40.800 0.165 0.000 1.530 96 D HN 0.298 nan 8.370 nan 0.000 0.493 97 Y N 0.561 120.900 120.300 0.065 0.000 2.545 97 Y HA 0.273 4.827 4.550 0.008 0.000 0.348 97 Y C 0.538 176.480 175.900 0.070 0.000 1.002 97 Y CA -0.854 57.281 58.100 0.057 0.000 1.039 97 Y CB 1.569 40.053 38.460 0.038 0.000 1.271 97 Y HN 0.214 nan 8.280 nan 0.000 0.467 98 E N 1.487 121.790 120.200 0.172 0.000 2.502 98 E HA -0.070 4.283 4.350 0.005 0.000 0.261 98 E C -0.425 176.263 176.600 0.147 0.000 0.974 98 E CA 0.648 57.126 56.400 0.130 0.000 0.936 98 E CB -0.109 29.649 29.700 0.096 0.000 0.926 98 E HN 0.664 nan 8.360 nan 0.000 0.459 99 N N 0.908 119.682 118.700 0.123 0.000 2.727 99 N HA -0.227 4.516 4.740 0.005 0.000 0.249 99 N C -0.983 174.607 175.510 0.135 0.000 1.048 99 N CA 0.706 53.826 53.050 0.117 0.000 0.714 99 N CB -0.510 38.032 38.487 0.091 0.000 0.959 99 N HN 0.267 nan 8.380 nan 0.000 0.544 100 S N -1.343 114.461 115.700 0.173 0.000 2.776 100 S HA 0.730 5.203 4.470 0.005 0.000 0.292 100 S C -1.014 173.773 174.600 0.313 0.000 1.187 100 S CA -0.814 57.498 58.200 0.186 0.000 0.834 100 S CB 0.727 64.011 63.200 0.140 0.000 1.199 100 S HN 0.104 nan 8.310 nan 0.000 0.514 101 F N 1.716 121.663 119.950 -0.006 0.000 2.403 101 F HA 0.701 5.234 4.527 0.012 0.000 0.320 101 F C 1.008 176.798 175.800 -0.017 0.000 1.176 101 F CA -0.886 57.094 58.000 -0.033 0.000 1.206 101 F CB 0.683 39.606 39.000 -0.128 0.000 1.235 101 F HN 0.655 nan 8.300 nan 0.000 0.565 102 A N 0.587 123.500 122.820 0.156 0.000 2.340 102 A HA 0.897 5.219 4.320 0.005 0.000 0.331 102 A C -1.077 176.542 177.584 0.058 0.000 1.140 102 A CA -0.227 51.869 52.037 0.099 0.000 0.801 102 A CB 1.110 20.177 19.000 0.111 0.000 1.234 102 A HN 0.972 nan 8.150 nan 0.000 0.469 103 A N 2.281 125.119 122.820 0.030 0.000 2.515 103 A HA 0.932 5.255 4.320 0.005 0.000 0.296 103 A C -3.066 174.531 177.584 0.022 0.000 1.094 103 A CA -1.806 50.240 52.037 0.015 0.000 0.718 103 A CB 1.284 20.269 19.000 -0.024 0.000 1.307 103 A HN 0.598 nan 8.150 nan 0.000 0.408 104 P HA 0.375 nan 4.420 nan 0.000 0.269 104 P C -1.094 176.181 177.300 -0.042 0.000 1.209 104 P CA 0.060 63.136 63.100 -0.039 0.000 0.776 104 P CB 0.883 32.374 31.700 -0.349 0.000 0.876 105 L N 3.421 124.656 121.223 0.021 0.000 2.482 105 L HA 0.327 4.670 4.340 0.005 0.000 0.269 105 L C -1.087 175.826 176.870 0.070 0.000 0.967 105 L CA -0.667 54.191 54.840 0.029 0.000 0.851 105 L CB 1.957 44.027 42.059 0.018 0.000 1.242 105 L HN 0.041 nan 8.230 nan 0.000 0.404 106 V N 5.959 125.924 119.914 0.085 0.000 2.472 106 V HA 0.453 4.576 4.120 0.005 0.000 0.290 106 V C 0.255 176.374 176.094 0.041 0.000 1.037 106 V CA -0.432 61.939 62.300 0.118 0.000 0.908 106 V CB 1.798 33.744 31.823 0.206 0.000 0.985 106 V HN 0.555 nan 8.190 nan 0.000 0.454 107 I N 5.528 126.065 120.570 -0.055 0.000 2.287 107 I HA 0.192 4.365 4.170 0.005 0.000 0.290 107 I C 1.122 177.157 176.117 -0.136 0.000 1.069 107 I CA -0.068 61.128 61.300 -0.174 0.000 1.237 107 I CB 0.806 38.597 38.000 -0.347 0.000 1.418 107 I HN 0.598 nan 8.210 nan 0.000 0.481 108 L N 4.446 125.584 121.223 -0.142 0.000 2.141 108 L HA 0.046 4.389 4.340 0.005 0.000 0.209 108 L C 0.893 177.650 176.870 -0.189 0.000 1.094 108 L CA 1.336 56.060 54.840 -0.193 0.000 0.763 108 L CB -0.056 41.781 42.059 -0.369 0.000 0.908 108 L HN 0.650 nan 8.230 nan 0.000 0.437 109 E N -1.525 118.558 120.200 -0.196 0.000 2.400 109 E HA 0.257 4.610 4.350 0.005 0.000 0.285 109 E C -1.313 175.129 176.600 -0.262 0.000 1.005 109 E CA -0.241 56.066 56.400 -0.156 0.000 0.816 109 E CB 2.112 31.791 29.700 -0.036 0.000 1.220 109 E HN -0.184 nan 8.360 nan 0.000 0.426 110 T N 1.230 115.523 114.554 -0.434 0.000 2.885 110 T HA 0.226 4.579 4.350 0.005 0.000 0.322 110 T C -1.117 173.085 174.700 -0.830 0.000 1.387 110 T CA -0.306 61.318 62.100 -0.794 0.000 1.041 110 T CB 1.172 69.570 68.868 -0.783 0.000 1.287 110 T HN 0.586 nan 8.240 nan 0.000 0.491 111 D N 1.508 121.328 120.400 -0.966 0.000 2.398 111 D HA 0.109 4.752 4.640 0.005 0.000 0.210 111 D C 0.743 176.937 176.300 -0.176 0.000 1.094 111 D CA -0.004 53.729 54.000 -0.444 0.000 0.839 111 D CB -0.307 40.339 40.800 -0.257 0.000 0.963 111 D HN 0.683 nan 8.370 nan 0.000 0.506 112 Y N 0.322 120.601 120.300 -0.035 0.000 3.049 112 Y HA -0.387 4.166 4.550 0.005 0.000 0.478 112 Y C 2.111 177.996 175.900 -0.025 0.000 1.177 112 Y CA 1.757 59.926 58.100 0.115 0.000 2.663 112 Y CB -1.955 36.536 38.460 0.050 0.000 0.854 112 Y HN 0.296 nan 8.280 nan 0.000 0.525 113 S N -1.059 114.656 115.700 0.025 0.000 2.517 113 S HA 0.196 4.669 4.470 0.005 0.000 0.214 113 S C 1.179 175.698 174.600 -0.136 0.000 0.991 113 S CA 0.614 58.768 58.200 -0.077 0.000 0.906 113 S CB 0.250 63.431 63.200 -0.031 0.000 0.789 113 S HN 0.609 nan 8.310 nan 0.000 0.513 114 N N -0.260 118.358 118.700 -0.137 0.000 2.509 114 N HA 0.216 4.959 4.740 0.005 0.000 0.254 114 N C -0.586 174.992 175.510 0.114 0.000 1.064 114 N CA 0.466 53.425 53.050 -0.151 0.000 0.865 114 N CB 0.993 39.127 38.487 -0.587 0.000 1.659 114 N HN 0.612 nan 8.380 nan 0.000 0.495 115 Y N -0.187 120.139 120.300 0.042 0.000 2.615 115 Y HA 0.834 5.386 4.550 0.004 0.000 0.341 115 Y C -1.659 174.256 175.900 0.025 0.000 1.089 115 Y CA -1.574 56.601 58.100 0.126 0.000 1.049 115 Y CB 1.247 39.675 38.460 -0.053 0.000 1.296 115 Y HN 0.005 nan 8.280 nan 0.000 0.470 116 A N 0.677 123.445 122.820 -0.086 0.000 2.520 116 A HA 0.703 5.026 4.320 0.005 0.000 0.298 116 A C -1.840 175.709 177.584 -0.058 0.000 1.051 116 A CA -0.714 51.122 52.037 -0.335 0.000 0.690 116 A CB 0.861 19.410 19.000 -0.751 0.000 1.281 116 A HN 1.036 nan 8.150 nan 0.000 0.402 117 c N 2.719 121.287 118.600 -0.053 0.000 2.271 117 c HA 0.686 5.259 4.570 0.005 0.000 0.323 117 c C 0.005 174.115 174.090 0.032 0.000 1.245 117 c CA -0.607 55.763 56.329 0.067 0.000 1.548 117 c CB -1.147 41.295 42.510 -0.113 0.000 2.214 117 c HN 0.688 nan 8.230 nan 0.000 0.477 118 L N 3.008 124.388 121.223 0.262 0.000 2.334 118 L HA 0.669 5.012 4.340 0.005 0.000 0.273 118 L C -0.793 176.439 176.870 0.604 0.000 1.013 118 L CA -0.716 54.247 54.840 0.204 0.000 0.816 118 L CB 1.599 43.577 42.059 -0.134 0.000 1.278 118 L HN 0.614 nan 8.230 nan 0.000 0.431 119 Y N 1.214 121.695 120.300 0.301 0.000 2.441 119 Y HA 0.538 5.092 4.550 0.006 0.000 0.334 119 Y C -0.918 175.115 175.900 0.222 0.000 1.061 119 Y CA -0.532 57.766 58.100 0.329 0.000 1.032 119 Y CB 2.224 40.849 38.460 0.275 0.000 1.266 119 Y HN 0.542 nan 8.280 nan 0.000 0.441 120 S N 4.986 120.458 115.700 -0.379 0.000 2.548 120 S HA 0.846 5.319 4.470 0.005 0.000 0.286 120 S C -1.734 172.529 174.600 -0.562 0.000 1.098 120 S CA -0.366 57.625 58.200 -0.348 0.000 0.930 120 S CB 1.231 64.472 63.200 0.067 0.000 1.070 120 S HN 0.929 nan 8.310 nan 0.000 0.480 121 c N 4.253 122.611 118.600 -0.404 0.000 2.985 121 c HA 0.858 5.431 4.570 0.005 0.000 0.314 121 c C -1.563 172.459 174.090 -0.113 0.000 1.215 121 c CA -0.523 55.657 56.329 -0.248 0.000 1.414 121 c CB 0.905 43.257 42.510 -0.265 0.000 1.842 121 c HN 0.924 nan 8.230 nan 0.000 0.477 122 I N 3.884 124.406 120.570 -0.081 0.000 2.619 122 I HA 0.517 4.690 4.170 0.005 0.000 0.292 122 I C -0.914 175.024 176.117 -0.298 0.000 1.100 122 I CA 0.142 61.357 61.300 -0.142 0.000 1.043 122 I CB 1.850 39.801 38.000 -0.082 0.000 1.239 122 I HN 0.634 nan 8.210 nan 0.000 0.420 123 D N 6.290 126.534 120.400 -0.261 0.000 2.210 123 D HA 0.253 4.896 4.640 0.005 0.000 0.249 123 D C -1.106 174.976 176.300 -0.364 0.000 1.062 123 D CA 0.316 54.155 54.000 -0.268 0.000 0.891 123 D CB 1.075 41.798 40.800 -0.128 0.000 1.186 123 D HN 0.300 nan 8.370 nan 0.000 0.432 124 Y N 0.902 121.117 120.300 -0.142 0.000 2.453 124 Y HA 0.081 4.633 4.550 0.004 0.000 0.326 124 Y C 1.607 177.349 175.900 -0.264 0.000 1.186 124 Y CA -1.046 56.879 58.100 -0.292 0.000 1.200 124 Y CB 0.627 38.583 38.460 -0.840 0.000 1.247 124 Y HN 0.265 nan 8.280 nan 0.000 0.482 125 N N 0.341 119.072 118.700 0.051 0.000 2.515 125 N HA -0.132 4.611 4.740 0.005 0.000 0.185 125 N C 0.269 175.861 175.510 0.136 0.000 1.109 125 N CA 0.727 53.831 53.050 0.090 0.000 0.903 125 N CB -0.801 37.770 38.487 0.140 0.000 0.969 125 N HN 0.613 nan 8.380 nan 0.000 0.450 126 F N -3.128 116.917 119.950 0.158 0.000 2.641 126 F HA 0.641 5.170 4.527 0.004 0.000 0.302 126 F C 1.280 177.215 175.800 0.226 0.000 1.098 126 F CA -0.559 57.514 58.000 0.121 0.000 1.318 126 F CB 0.020 39.028 39.000 0.014 0.000 1.035 126 F HN 0.034 nan 8.300 nan 0.000 0.551 127 G N -0.559 108.275 108.800 0.057 0.000 2.157 127 G HA2 -0.286 3.677 3.960 0.005 0.000 0.239 127 G HA3 -0.286 3.677 3.960 0.005 0.000 0.239 127 G C -0.210 174.809 174.900 0.200 0.000 0.982 127 G CA 0.069 45.255 45.100 0.145 0.000 0.650 127 G HN 0.391 nan 8.290 nan 0.000 0.527 128 Y N 1.240 121.461 120.300 -0.131 0.000 2.565 128 Y HA 0.791 5.344 4.550 0.005 0.000 0.325 128 Y C 1.021 176.951 175.900 0.050 0.000 1.221 128 Y CA -0.647 57.452 58.100 -0.001 0.000 1.316 128 Y CB 1.006 39.502 38.460 0.061 0.000 1.404 128 Y HN 0.454 nan 8.280 nan 0.000 0.527 129 H N -2.439 116.727 119.070 0.159 0.000 2.977 129 H HA 0.699 5.258 4.556 0.006 0.000 0.350 129 H C -1.757 173.612 175.328 0.068 0.000 1.238 129 H CA -1.106 54.898 56.048 -0.073 0.000 1.124 129 H CB 1.565 31.260 29.762 -0.111 0.000 1.866 129 H HN 0.411 nan 8.280 nan 0.000 0.550 130 S N 1.147 116.815 115.700 -0.054 0.000 2.502 130 S HA 0.348 4.821 4.470 0.005 0.000 0.304 130 S C -1.118 173.320 174.600 -0.270 0.000 1.097 130 S CA -0.715 57.439 58.200 -0.077 0.000 1.045 130 S CB 1.356 64.686 63.200 0.216 0.000 1.019 130 S HN 0.732 nan 8.310 nan 0.000 0.481 131 D N 0.332 120.448 120.400 -0.474 0.000 2.477 131 D HA 0.701 5.344 4.640 0.005 0.000 0.234 131 D C -1.268 174.429 176.300 -1.005 0.000 1.048 131 D CA -0.640 53.044 54.000 -0.526 0.000 0.959 131 D CB 0.521 41.278 40.800 -0.071 0.000 1.408 131 D HN 0.284 nan 8.370 nan 0.000 0.496 132 F N -0.098 119.767 119.950 -0.143 0.000 2.617 132 F HA 0.553 5.084 4.527 0.005 0.000 0.325 132 F C -0.354 175.257 175.800 -0.315 0.000 1.179 132 F CA -0.630 57.214 58.000 -0.260 0.000 0.965 132 F CB 2.409 41.319 39.000 -0.150 0.000 1.232 132 F HN 0.216 nan 8.300 nan 0.000 0.461 133 S N 2.800 118.236 115.700 -0.440 0.000 2.568 133 S HA 0.872 5.345 4.470 0.005 0.000 0.293 133 S C -1.415 172.926 174.600 -0.432 0.000 1.089 133 S CA -0.692 57.351 58.200 -0.263 0.000 0.945 133 S CB 1.712 64.592 63.200 -0.534 0.000 1.077 133 S HN 0.327 nan 8.310 nan 0.000 0.485 134 F N 0.649 120.823 119.950 0.374 0.000 2.601 134 F HA 0.578 5.106 4.527 0.002 0.000 0.309 134 F C -0.596 175.460 175.800 0.428 0.000 1.089 134 F CA -0.862 57.382 58.000 0.407 0.000 0.940 134 F CB 1.055 40.176 39.000 0.202 0.000 1.273 134 F HN 0.299 nan 8.300 nan 0.000 0.450 135 I N 3.340 124.272 120.570 0.603 0.000 2.355 135 I HA 0.362 4.535 4.170 0.005 0.000 0.288 135 I C -1.132 175.391 176.117 0.677 0.000 0.999 135 I CA -0.501 61.084 61.300 0.476 0.000 1.163 135 I CB 0.974 39.153 38.000 0.298 0.000 1.316 135 I HN 0.305 nan 8.210 nan 0.000 0.454 136 F N 3.633 123.730 119.950 0.245 0.000 2.458 136 F HA 0.574 5.103 4.527 0.003 0.000 0.330 136 F C 0.558 176.560 175.800 0.336 0.000 1.082 136 F CA -1.186 56.955 58.000 0.234 0.000 0.995 136 F CB 1.975 40.913 39.000 -0.105 0.000 1.170 136 F HN 0.274 nan 8.300 nan 0.000 0.478 137 S N 1.631 117.696 115.700 0.608 0.000 2.548 137 S HA 0.466 4.939 4.470 0.005 0.000 0.286 137 S C 0.745 175.627 174.600 0.470 0.000 1.098 137 S CA -0.718 57.775 58.200 0.488 0.000 0.930 137 S CB 1.355 64.733 63.200 0.297 0.000 1.070 137 S HN 0.557 nan 8.310 nan 0.000 0.480 138 R N 1.297 121.911 120.500 0.190 0.000 2.280 138 R HA 0.106 4.449 4.340 0.005 0.000 0.207 138 R C 0.747 177.128 176.300 0.135 0.000 1.043 138 R CA 0.521 56.579 56.100 -0.070 0.000 1.006 138 R CB -0.876 29.255 30.300 -0.282 0.000 0.885 138 R HN 0.738 nan 8.270 nan 0.000 0.467 139 S N -2.329 113.442 115.700 0.119 0.000 2.709 139 S HA 0.639 5.112 4.470 0.005 0.000 0.302 139 S C 0.880 175.310 174.600 -0.284 0.000 1.127 139 S CA -0.349 57.790 58.200 -0.103 0.000 0.905 139 S CB 1.961 65.126 63.200 -0.057 0.000 1.151 139 S HN -0.009 nan 8.310 nan 0.000 0.510 140 A N 1.069 123.592 122.820 -0.494 0.000 1.930 140 A HA 0.068 4.391 4.320 0.005 0.000 0.217 140 A C 0.839 178.448 177.584 0.042 0.000 1.175 140 A CA 0.938 52.781 52.037 -0.322 0.000 0.627 140 A CB -1.181 17.700 19.000 -0.198 0.000 0.815 140 A HN 0.850 nan 8.150 nan 0.000 0.443 141 N N -1.811 116.925 118.700 0.061 0.000 2.447 141 N HA 0.560 5.303 4.740 0.005 0.000 0.271 141 N C -1.182 174.384 175.510 0.092 0.000 1.226 141 N CA -0.536 52.614 53.050 0.167 0.000 0.980 141 N CB 1.181 39.730 38.487 0.102 0.000 1.206 141 N HN 0.226 nan 8.380 nan 0.000 0.558 142 L N 0.779 121.975 121.223 -0.045 0.000 2.505 142 L HA 0.575 4.918 4.340 0.005 0.000 0.266 142 L C -0.998 175.778 176.870 -0.156 0.000 0.954 142 L CA -0.497 54.208 54.840 -0.225 0.000 0.852 142 L CB 1.359 42.970 42.059 -0.746 0.000 1.282 142 L HN 0.648 nan 8.230 nan 0.000 0.403 143 A N 2.919 125.746 122.820 0.012 0.000 2.483 143 A HA 0.150 4.473 4.320 0.005 0.000 0.238 143 A C 0.941 178.427 177.584 -0.164 0.000 1.070 143 A CA 0.594 52.593 52.037 -0.062 0.000 0.770 143 A CB -0.003 18.938 19.000 -0.099 0.000 1.008 143 A HN 0.951 nan 8.150 nan 0.000 0.497 144 D N 0.566 120.877 120.400 -0.148 0.000 2.158 144 D HA -0.201 4.442 4.640 0.005 0.000 0.197 144 D C 1.722 177.893 176.300 -0.215 0.000 0.995 144 D CA 2.170 56.086 54.000 -0.140 0.000 0.846 144 D CB 0.064 40.810 40.800 -0.090 0.000 0.941 144 D HN 0.667 nan 8.370 nan 0.000 0.456 145 Q N -1.124 118.476 119.800 -0.334 0.000 2.135 145 Q HA -0.159 4.184 4.340 0.005 0.000 0.204 145 Q C 1.774 177.512 176.000 -0.436 0.000 0.981 145 Q CA 1.335 56.891 55.803 -0.410 0.000 0.856 145 Q CB -0.360 28.040 28.738 -0.565 0.000 0.902 145 Q HN 0.537 nan 8.270 nan 0.000 0.425 146 Y N -1.072 119.060 120.300 -0.280 0.000 2.286 146 Y HA -0.073 4.479 4.550 0.004 0.000 0.293 146 Y C 2.231 177.853 175.900 -0.464 0.000 1.124 146 Y CA 0.239 58.028 58.100 -0.518 0.000 1.178 146 Y CB -0.731 37.467 38.460 -0.438 0.000 1.010 146 Y HN -0.111 nan 8.280 nan 0.000 0.536 147 V N 0.618 120.414 119.914 -0.197 0.000 2.282 147 V HA -0.337 3.786 4.120 0.005 0.000 0.249 147 V C 2.211 178.229 176.094 -0.127 0.000 1.057 147 V CA 2.059 64.258 62.300 -0.167 0.000 1.032 147 V CB -0.581 31.167 31.823 -0.125 0.000 0.645 147 V HN 0.372 nan 8.190 nan 0.000 0.447 148 K N -0.164 120.157 120.400 -0.132 0.000 2.097 148 K HA -0.167 4.156 4.320 0.005 0.000 0.205 148 K C 2.261 178.801 176.600 -0.101 0.000 1.050 148 K CA 1.247 57.478 56.287 -0.094 0.000 0.938 148 K CB -0.208 32.236 32.500 -0.094 0.000 0.718 148 K HN 0.445 nan 8.250 nan 0.000 0.442 149 K N 0.438 120.736 120.400 -0.171 0.000 2.032 149 K HA -0.143 4.180 4.320 0.005 0.000 0.209 149 K C 2.300 178.833 176.600 -0.113 0.000 1.048 149 K CA 1.533 57.721 56.287 -0.165 0.000 0.927 149 K CB -0.231 32.086 32.500 -0.306 0.000 0.712 149 K HN 0.166 nan 8.250 nan 0.000 0.441 150 c N 1.272 119.802 118.600 -0.116 0.000 2.429 150 c HA -0.082 4.491 4.570 0.005 0.000 0.277 150 c C 2.390 176.559 174.090 0.132 0.000 1.262 150 c CA 0.704 57.035 56.329 0.005 0.000 1.733 150 c CB -0.697 41.878 42.510 0.107 0.000 2.010 150 c HN 0.505 nan 8.230 nan 0.000 0.483 151 E N 0.882 121.133 120.200 0.084 0.000 2.085 151 E HA -0.216 4.136 4.350 0.005 0.000 0.194 151 E C 2.349 179.030 176.600 0.135 0.000 0.994 151 E CA 1.494 57.984 56.400 0.150 0.000 0.801 151 E CB -0.269 29.468 29.700 0.062 0.000 0.743 151 E HN 0.693 nan 8.360 nan 0.000 0.453 152 A N 1.309 124.155 122.820 0.043 0.000 1.930 152 A HA -0.073 4.250 4.320 0.005 0.000 0.217 152 A C 2.360 179.939 177.584 -0.008 0.000 1.175 152 A CA 1.574 53.621 52.037 0.017 0.000 0.627 152 A CB -0.495 18.497 19.000 -0.012 0.000 0.815 152 A HN 0.294 nan 8.150 nan 0.000 0.443 153 A N -1.136 121.643 122.820 -0.069 0.000 1.898 153 A HA 0.058 4.381 4.320 0.005 0.000 0.216 153 A C 1.900 179.355 177.584 -0.216 0.000 1.181 153 A CA 1.432 53.358 52.037 -0.184 0.000 0.620 153 A CB -0.676 18.142 19.000 -0.304 0.000 0.819 153 A HN 0.437 nan 8.150 nan 0.000 0.442 154 F N 0.171 120.135 119.950 0.023 0.000 2.186 154 F HA -0.030 4.501 4.527 0.007 0.000 0.299 154 F C 2.266 178.075 175.800 0.014 0.000 1.090 154 F CA 1.549 59.572 58.000 0.039 0.000 1.307 154 F CB -0.262 38.856 39.000 0.197 0.000 1.019 154 F HN 0.099 nan 8.300 nan 0.000 0.489 155 K N -0.055 120.460 120.400 0.192 0.000 2.147 155 K HA -0.220 4.103 4.320 0.005 0.000 0.205 155 K C 1.766 178.391 176.600 0.041 0.000 1.049 155 K CA 1.401 57.751 56.287 0.106 0.000 0.936 155 K CB -0.394 32.157 32.500 0.085 0.000 0.722 155 K HN 0.142 nan 8.250 nan 0.000 0.446 156 N N 1.597 120.300 118.700 0.006 0.000 2.364 156 N HA -0.136 4.607 4.740 0.005 0.000 0.183 156 N C 1.274 176.754 175.510 -0.050 0.000 1.022 156 N CA 0.881 53.913 53.050 -0.029 0.000 0.883 156 N CB 0.025 38.481 38.487 -0.052 0.000 0.965 156 N HN 0.302 nan 8.380 nan 0.000 0.438 157 I N -4.705 115.826 120.570 -0.064 0.000 3.914 157 I HA 0.376 4.549 4.170 0.005 0.000 0.333 157 I C -0.407 175.681 176.117 -0.047 0.000 1.449 157 I CA -0.296 60.944 61.300 -0.100 0.000 1.135 157 I CB -0.079 37.782 38.000 -0.231 0.000 1.073 157 I HN -0.145 nan 8.210 nan 0.000 0.401 158 N N 0.466 119.168 118.700 0.003 0.000 2.776 158 N HA -0.124 4.619 4.740 0.005 0.000 0.250 158 N C -0.213 175.333 175.510 0.060 0.000 1.112 158 N CA 0.673 53.739 53.050 0.026 0.000 0.733 158 N CB -1.620 36.872 38.487 0.008 0.000 1.097 158 N HN 0.334 nan 8.380 nan 0.000 0.558 159 V N 1.117 121.087 119.914 0.094 0.000 2.530 159 V HA 0.092 4.215 4.120 0.005 0.000 0.282 159 V C 0.768 176.915 176.094 0.087 0.000 1.048 159 V CA -0.544 61.824 62.300 0.113 0.000 0.997 159 V CB 1.615 33.550 31.823 0.186 0.000 0.987 159 V HN 0.097 nan 8.190 nan 0.000 0.477 160 D N 3.852 124.270 120.400 0.029 0.000 2.344 160 D HA 0.030 4.673 4.640 0.005 0.000 0.253 160 D C 1.437 177.746 176.300 0.016 0.000 1.255 160 D CA 0.209 54.222 54.000 0.023 0.000 0.894 160 D CB 1.368 42.166 40.800 -0.005 0.000 1.067 160 D HN 0.743 nan 8.370 nan 0.000 0.492 161 T N -0.493 114.129 114.554 0.113 0.000 3.072 161 T HA -0.157 4.196 4.350 0.005 0.000 0.266 161 T C 1.715 176.546 174.700 0.219 0.000 1.127 161 T CA 1.138 63.388 62.100 0.249 0.000 1.107 161 T CB -0.492 68.558 68.868 0.305 0.000 0.910 161 T HN 0.413 nan 8.240 nan 0.000 0.513 162 T N 0.114 114.728 114.554 0.101 0.000 3.051 162 T HA 0.010 4.363 4.350 0.005 0.000 0.269 162 T C 1.880 176.601 174.700 0.035 0.000 1.127 162 T CA 0.313 62.459 62.100 0.076 0.000 1.107 162 T CB -0.472 68.423 68.868 0.044 0.000 0.898 162 T HN 0.444 nan 8.240 nan 0.000 0.517 163 R N -0.430 120.041 120.500 -0.047 0.000 2.235 163 R HA 0.209 4.552 4.340 0.005 0.000 0.213 163 R C -0.110 176.080 176.300 -0.184 0.000 1.059 163 R CA 0.143 56.155 56.100 -0.146 0.000 0.997 163 R CB -0.281 29.872 30.300 -0.245 0.000 0.884 163 R HN 0.381 nan 8.270 nan 0.000 0.462 164 F N 0.425 120.341 119.950 -0.057 0.000 2.484 164 F HA 0.079 4.609 4.527 0.005 0.000 0.360 164 F C 0.487 176.274 175.800 -0.022 0.000 1.101 164 F CA -0.056 57.914 58.000 -0.051 0.000 1.251 164 F CB 0.745 39.728 39.000 -0.029 0.000 1.132 164 F HN -0.328 nan 8.300 nan 0.000 0.570 165 V N 3.775 123.785 119.914 0.159 0.000 2.604 165 V HA 0.282 4.405 4.120 0.005 0.000 0.305 165 V C -0.115 176.015 176.094 0.060 0.000 1.043 165 V CA -1.507 60.844 62.300 0.087 0.000 0.888 165 V CB 1.794 33.645 31.823 0.048 0.000 0.995 165 V HN 0.591 nan 8.190 nan 0.000 0.429 166 K N 1.961 122.345 120.400 -0.027 0.000 2.326 166 K HA 0.326 4.649 4.320 0.005 0.000 0.275 166 K C -0.131 176.401 176.600 -0.113 0.000 1.018 166 K CA -0.130 56.052 56.287 -0.175 0.000 0.962 166 K CB 0.684 33.037 32.500 -0.244 0.000 0.953 166 K HN 0.799 nan 8.250 nan 0.000 0.475 167 T N 2.652 117.129 114.554 -0.128 0.000 2.845 167 T HA 0.150 4.503 4.350 0.005 0.000 0.288 167 T C -0.413 174.254 174.700 -0.054 0.000 0.980 167 T CA -0.724 61.353 62.100 -0.038 0.000 1.071 167 T CB 1.259 70.156 68.868 0.048 0.000 0.941 167 T HN 0.309 nan 8.240 nan 0.000 0.487 168 V N 5.112 125.008 119.914 -0.030 0.000 2.540 168 V HA 0.128 4.251 4.120 0.005 0.000 0.297 168 V C 0.262 176.367 176.094 0.018 0.000 1.024 168 V CA 0.422 62.708 62.300 -0.024 0.000 1.105 168 V CB 0.197 31.997 31.823 -0.037 0.000 0.938 168 V HN 0.747 nan 8.190 nan 0.000 0.482 169 Q N 2.523 122.342 119.800 0.033 0.000 2.553 169 Q HA 0.735 5.078 4.340 0.005 0.000 0.293 169 Q C 0.280 176.320 176.000 0.066 0.000 1.038 169 Q CA 0.168 56.035 55.803 0.108 0.000 0.777 169 Q CB 2.450 31.280 28.738 0.153 0.000 1.487 169 Q HN 0.997 nan 8.270 nan 0.000 0.426 170 G N 0.597 109.470 108.800 0.122 0.000 2.445 170 G HA2 -0.287 3.676 3.960 0.005 0.000 0.212 170 G HA3 -0.287 3.676 3.960 0.005 0.000 0.212 170 G C 0.623 175.515 174.900 -0.014 0.000 1.217 170 G CA 0.404 45.550 45.100 0.077 0.000 1.002 170 G HN 0.853 nan 8.290 nan 0.000 0.574 171 S N -0.511 115.182 115.700 -0.012 0.000 2.419 171 S HA -0.016 4.457 4.470 0.005 0.000 0.233 171 S C 2.194 176.749 174.600 -0.074 0.000 1.016 171 S CA 2.284 60.465 58.200 -0.031 0.000 0.974 171 S CB -0.315 62.878 63.200 -0.011 0.000 0.786 171 S HN 1.379 nan 8.310 nan 0.000 0.492 172 S N 0.457 116.108 115.700 -0.082 0.000 2.555 172 S HA 0.138 4.611 4.470 0.005 0.000 0.230 172 S C 0.654 175.158 174.600 -0.160 0.000 0.978 172 S CA 0.163 58.306 58.200 -0.095 0.000 0.934 172 S CB -0.632 62.526 63.200 -0.069 0.000 0.766 172 S HN 0.603 nan 8.310 nan 0.000 0.533 173 c N 3.948 122.376 118.600 -0.286 0.000 2.330 173 c HA 0.384 4.957 4.570 0.005 0.000 0.344 173 c C -1.820 171.967 174.090 -0.505 0.000 1.273 173 c CA -1.755 54.278 56.329 -0.493 0.000 1.879 173 c CB 0.643 42.550 42.510 -1.005 0.000 2.376 173 c HN 0.305 nan 8.230 nan 0.000 0.534 174 P HA 0.115 nan 4.420 nan 0.000 0.218 174 P C 0.099 177.362 177.300 -0.061 0.000 1.793 174 P CA 0.049 63.057 63.100 -0.154 0.000 0.941 174 P CB -0.223 31.429 31.700 -0.080 0.000 1.919 175 Y N 0.402 120.729 120.300 0.046 0.000 2.256 175 Y HA -0.181 4.373 4.550 0.006 0.000 0.288 175 Y C 2.075 178.003 175.900 0.048 0.000 1.155 175 Y CA 1.320 59.461 58.100 0.067 0.000 1.203 175 Y CB -1.014 37.511 38.460 0.107 0.000 0.980 175 Y HN 0.147 nan 8.280 nan 0.000 0.530 176 D N -1.098 119.410 120.400 0.180 0.000 2.183 176 D HA -0.103 4.540 4.640 0.005 0.000 0.203 176 D C 2.058 178.405 176.300 0.077 0.000 0.969 176 D CA 1.495 55.562 54.000 0.112 0.000 0.842 176 D CB -0.293 40.557 40.800 0.084 0.000 0.957 176 D HN 0.289 nan 8.370 nan 0.000 0.484 177 T N 0.899 115.490 114.554 0.061 0.000 2.777 177 T HA -0.140 4.213 4.350 0.005 0.000 0.266 177 T C 1.954 176.685 174.700 0.052 0.000 1.040 177 T CA 0.961 63.087 62.100 0.042 0.000 1.141 177 T CB -0.145 68.737 68.868 0.023 0.000 0.868 177 T HN 0.228 nan 8.240 nan 0.000 0.444 178 Q N 0.824 120.669 119.800 0.075 0.000 2.152 178 Q HA -0.129 4.214 4.340 0.005 0.000 0.206 178 Q C 2.316 178.358 176.000 0.071 0.000 0.985 178 Q CA 1.306 57.159 55.803 0.083 0.000 0.863 178 Q CB -0.206 28.615 28.738 0.137 0.000 0.904 178 Q HN 0.487 nan 8.270 nan 0.000 0.422 179 K N -0.406 120.039 120.400 0.075 0.000 2.211 179 K HA -0.117 4.206 4.320 0.005 0.000 0.204 179 K C 2.039 178.659 176.600 0.033 0.000 1.047 179 K CA 1.344 57.661 56.287 0.049 0.000 0.935 179 K CB -0.085 32.445 32.500 0.051 0.000 0.728 179 K HN 0.108 nan 8.250 nan 0.000 0.452 180 T N 1.300 115.875 114.554 0.035 0.000 2.978 180 T HA 0.075 4.428 4.350 0.005 0.000 0.262 180 T C 0.894 175.609 174.700 0.025 0.000 1.063 180 T CA 0.292 62.409 62.100 0.028 0.000 1.140 180 T CB 0.024 68.909 68.868 0.029 0.000 0.886 180 T HN 0.004 nan 8.240 nan 0.000 0.470 181 L N 0.000 121.240 121.223 0.029 0.000 2.949 181 L HA 0.000 4.343 4.340 0.005 0.000 0.249 181 L CA 0.000 54.856 54.840 0.026 0.000 0.813 181 L CB 0.000 42.078 42.059 0.031 0.000 0.961 181 L HN 0.000 nan 8.230 nan 0.000 0.502