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 3a82_1_A DATA FIRST_RESID 19 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNS GYHFcGGSLI NSQWVVSAAH cYKSGIQVRL DATA SEQUENCE GEDNINVVEG NEQFISASKS IVHPSYNSNT LNNDIMLIKL KSAASLNSRV DATA SEQUENCE ASISLPTScA SAGTQcLISG WGNTKSSGTS YPDVLKcLKA PILSDSScKS DATA SEQUENCE AYPGQITSNM FcAGYLEGGK DScQGDSGGP VVcSGKLQGI VSWGSGcAQK DATA SEQUENCE NKPGVYTKVc NYVSWIKQTI ASN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 19 I HA 0.000 nan 4.170 nan 0.000 0.288 19 I C 0.000 176.094 176.117 -0.039 0.000 1.063 19 I CA 0.000 61.278 61.300 -0.037 0.000 1.566 19 I CB 0.000 37.951 38.000 -0.081 0.000 1.214 20 V N 4.134 124.042 119.914 -0.009 0.000 2.439 20 V HA 0.676 4.848 4.120 0.087 0.000 0.282 20 V C 1.172 177.270 176.094 0.006 0.000 1.039 20 V CA 0.518 62.813 62.300 -0.008 0.000 0.913 20 V CB 1.291 33.116 31.823 0.003 0.000 0.983 20 V HN 1.138 nan 8.190 nan 0.000 0.460 21 G N 3.530 112.329 108.800 -0.002 0.000 2.176 21 G HA2 -0.146 3.866 3.960 0.087 0.000 0.252 21 G HA3 -0.146 3.866 3.960 0.087 0.000 0.252 21 G C 0.465 175.381 174.900 0.025 0.000 1.024 21 G CA 0.302 45.402 45.100 0.000 0.000 0.755 21 G HN 1.290 nan 8.290 nan 0.000 0.507 22 G N -0.707 108.110 108.800 0.029 0.000 2.782 22 G HA2 0.881 4.894 3.960 0.087 0.000 0.201 22 G HA3 0.881 4.894 3.960 0.087 0.000 0.201 22 G C -0.321 174.660 174.900 0.135 0.000 1.374 22 G CA -0.421 44.720 45.100 0.067 0.000 1.039 22 G HN 1.331 nan 8.290 nan 0.000 0.576 23 Y N -3.114 117.165 120.300 -0.035 0.000 2.588 23 Y HA 0.671 5.275 4.550 0.091 0.000 0.343 23 Y C -0.246 175.625 175.900 -0.047 0.000 1.065 23 Y CA -1.302 56.777 58.100 -0.035 0.000 1.038 23 Y CB 0.769 39.212 38.460 -0.029 0.000 1.297 23 Y HN 0.398 nan 8.280 nan 0.000 0.467 24 T N 1.744 116.335 114.554 0.061 0.000 2.799 24 T HA 0.063 4.465 4.350 0.087 0.000 0.296 24 T C 0.796 175.486 174.700 -0.016 0.000 0.947 24 T CA -0.232 61.850 62.100 -0.029 0.000 1.141 24 T CB 0.318 69.201 68.868 0.026 0.000 0.891 24 T HN 0.915 nan 8.240 nan 0.000 0.533 25 c N 2.739 121.234 118.600 -0.176 0.000 2.429 25 c HA 0.334 4.956 4.570 0.087 0.000 0.277 25 c C 1.694 175.788 174.090 0.007 0.000 1.262 25 c CA 0.475 56.721 56.329 -0.138 0.000 1.733 25 c CB -1.617 40.754 42.510 -0.232 0.000 2.010 25 c HN 1.246 nan 8.230 nan 0.000 0.483 26 G N -0.641 108.151 108.800 -0.013 0.000 2.906 26 G HA2 0.405 4.417 3.960 0.087 0.000 0.686 26 G HA3 0.405 4.417 3.960 0.087 0.000 0.686 26 G C -0.479 174.415 174.900 -0.009 0.000 1.170 26 G CA -0.490 44.615 45.100 0.008 0.000 0.775 26 G HN 1.037 nan 8.290 nan 0.000 0.630 27 A N 1.519 124.345 122.820 0.010 0.000 2.548 27 A HA 0.525 4.897 4.320 0.087 0.000 0.247 27 A C 1.379 178.967 177.584 0.005 0.000 1.067 27 A CA 1.264 53.312 52.037 0.018 0.000 0.757 27 A CB -0.568 18.451 19.000 0.031 0.000 0.996 27 A HN 2.199 nan 8.150 nan 0.000 0.504 28 N N 0.247 118.947 118.700 0.000 0.000 2.741 28 N HA -0.231 4.561 4.740 0.087 0.000 0.251 28 N C 0.757 176.244 175.510 -0.038 0.000 1.112 28 N CA 1.255 54.297 53.050 -0.013 0.000 0.750 28 N CB -1.665 36.825 38.487 0.006 0.000 1.119 28 N HN 0.962 nan 8.380 nan 0.000 0.561 29 T N -4.085 110.436 114.554 -0.055 0.000 3.113 29 T HA 0.199 4.601 4.350 0.087 0.000 0.256 29 T C 0.564 175.199 174.700 -0.108 0.000 1.131 29 T CA 0.466 62.536 62.100 -0.051 0.000 1.074 29 T CB 0.432 69.287 68.868 -0.022 0.000 0.944 29 T HN 0.060 nan 8.240 nan 0.000 0.516 30 V N 3.542 123.329 119.914 -0.212 0.000 2.320 30 V HA 0.308 4.480 4.120 0.087 0.000 0.257 30 V C -1.735 174.028 176.094 -0.551 0.000 0.996 30 V CA -1.598 60.424 62.300 -0.464 0.000 0.928 30 V CB 1.191 32.715 31.823 -0.498 0.000 1.169 30 V HN 0.183 nan 8.190 nan 0.000 0.475 31 P HA -0.101 nan 4.420 nan 0.000 0.230 31 P C 0.929 178.187 177.300 -0.070 0.000 1.158 31 P CA 0.956 63.977 63.100 -0.132 0.000 0.769 31 P CB 0.059 31.756 31.700 -0.005 0.000 0.807 32 Y N -1.411 118.915 120.300 0.043 0.000 2.482 32 Y HA 0.382 4.986 4.550 0.089 0.000 0.270 32 Y C 1.147 177.086 175.900 0.066 0.000 1.152 32 Y CA -1.072 57.060 58.100 0.053 0.000 1.292 32 Y CB -1.275 37.211 38.460 0.044 0.000 1.070 32 Y HN -0.160 nan 8.280 nan 0.000 0.528 33 Q N 2.879 122.553 119.800 -0.211 0.000 2.297 33 Q HA 0.397 4.789 4.340 0.087 0.000 0.267 33 Q C -0.449 175.642 176.000 0.152 0.000 1.006 33 Q CA -0.422 55.364 55.803 -0.030 0.000 0.896 33 Q CB 1.096 29.698 28.738 -0.226 0.000 1.186 33 Q HN 0.357 nan 8.270 nan 0.000 0.392 34 V N 1.171 121.219 119.914 0.223 0.000 2.919 34 V HA 0.819 4.991 4.120 0.087 0.000 0.316 34 V C -0.559 175.725 176.094 0.317 0.000 1.077 34 V CA -0.746 61.693 62.300 0.232 0.000 0.977 34 V CB 1.986 33.887 31.823 0.130 0.000 1.039 34 V HN 0.731 nan 8.190 nan 0.000 0.441 35 S N 3.222 119.013 115.700 0.152 0.000 2.451 35 S HA 0.700 5.222 4.470 0.087 0.000 0.301 35 S C -0.640 173.870 174.600 -0.151 0.000 1.116 35 S CA -0.747 57.468 58.200 0.025 0.000 1.093 35 S CB 0.546 63.548 63.200 -0.329 0.000 1.017 35 S HN 0.773 nan 8.310 nan 0.000 0.482 36 L N 5.178 126.182 121.223 -0.366 0.000 2.276 36 L HA 0.515 4.907 4.340 0.087 0.000 0.286 36 L C 0.390 176.849 176.870 -0.684 0.000 1.061 36 L CA -0.631 53.861 54.840 -0.579 0.000 0.807 36 L CB 0.863 42.379 42.059 -0.905 0.000 1.177 36 L HN 0.625 nan 8.230 nan 0.000 0.429 37 N N 1.657 120.175 118.700 -0.304 0.000 2.346 37 N HA 0.251 5.043 4.740 0.087 0.000 0.289 37 N C -0.584 174.855 175.510 -0.118 0.000 1.027 37 N CA -0.272 52.650 53.050 -0.213 0.000 0.864 37 N CB 2.138 40.448 38.487 -0.295 0.000 1.370 37 N HN 0.589 nan 8.380 nan 0.000 0.481 38 S N 1.490 117.024 115.700 -0.277 0.000 2.499 38 S HA 0.434 4.956 4.470 0.087 0.000 0.238 38 S C 0.931 175.147 174.600 -0.641 0.000 1.205 38 S CA 0.121 58.050 58.200 -0.452 0.000 1.203 38 S CB -0.062 62.789 63.200 -0.582 0.000 0.954 38 S HN 0.912 nan 8.310 nan 0.000 0.484 39 G N 0.676 109.217 108.800 -0.432 0.000 2.213 39 G HA2 -0.154 3.858 3.960 0.087 0.000 0.226 39 G HA3 -0.154 3.858 3.960 0.087 0.000 0.226 39 G C -0.208 174.645 174.900 -0.079 0.000 0.992 39 G CA 0.248 45.213 45.100 -0.224 0.000 0.632 39 G HN 1.401 nan 8.290 nan 0.000 0.511 40 Y N -2.437 117.843 120.300 -0.032 0.000 2.662 40 Y HA 0.674 5.278 4.550 0.089 0.000 0.334 40 Y C -0.389 175.527 175.900 0.026 0.000 1.185 40 Y CA -1.387 56.699 58.100 -0.023 0.000 1.074 40 Y CB 0.060 38.507 38.460 -0.021 0.000 1.330 40 Y HN 0.447 nan 8.280 nan 0.000 0.458 41 H N 2.440 121.536 119.070 0.043 0.000 2.886 41 H HA 0.288 4.890 4.556 0.078 0.000 0.329 41 H C -0.019 175.425 175.328 0.193 0.000 1.044 41 H CA 0.570 56.587 56.048 -0.052 0.000 1.456 41 H CB 0.533 30.202 29.762 -0.155 0.000 1.464 41 H HN 0.674 nan 8.280 nan 0.000 0.573 42 F N 1.048 120.694 119.950 -0.507 0.000 2.831 42 F HA 0.445 5.033 4.527 0.103 0.000 0.334 42 F C -0.568 175.024 175.800 -0.348 0.000 1.071 42 F CA -0.695 57.151 58.000 -0.258 0.000 1.172 42 F CB 0.039 39.028 39.000 -0.019 0.000 1.054 42 F HN 0.472 nan 8.300 nan 0.000 0.572 43 c N 0.602 118.521 118.600 -1.135 0.000 3.307 43 c HA 0.722 5.345 4.570 0.087 0.000 0.333 43 c C 0.622 174.503 174.090 -0.348 0.000 1.291 43 c CA -0.625 55.377 56.329 -0.546 0.000 1.273 43 c CB 1.117 43.358 42.510 -0.448 0.000 1.580 43 c HN 0.701 nan 8.230 nan 0.000 0.481 44 G N 0.102 108.919 108.800 0.028 0.000 2.535 44 G HA2 0.794 4.806 3.960 0.087 0.000 0.303 44 G HA3 0.794 4.806 3.960 0.087 0.000 0.303 44 G C -0.174 174.760 174.900 0.057 0.000 1.237 44 G CA 0.281 45.483 45.100 0.170 0.000 0.986 44 G HN 1.444 nan 8.290 nan 0.000 0.494 45 G N -1.858 107.010 108.800 0.114 0.000 2.559 45 G HA2 0.527 4.539 3.960 0.087 0.000 0.291 45 G HA3 0.527 4.539 3.960 0.087 0.000 0.291 45 G C -1.376 173.617 174.900 0.155 0.000 1.424 45 G CA -0.330 44.829 45.100 0.098 0.000 0.786 45 G HN 0.867 nan 8.290 nan 0.000 0.485 46 S N -0.495 115.300 115.700 0.158 0.000 2.561 46 S HA 0.495 5.017 4.470 0.087 0.000 0.303 46 S C -0.764 173.943 174.600 0.178 0.000 1.110 46 S CA -0.482 57.843 58.200 0.209 0.000 1.034 46 S CB 1.684 64.986 63.200 0.170 0.000 1.010 46 S HN 0.725 nan 8.310 nan 0.000 0.482 47 L N 4.953 126.299 121.223 0.205 0.000 2.361 47 L HA 0.424 4.816 4.340 0.087 0.000 0.278 47 L C 0.616 177.574 176.870 0.147 0.000 1.113 47 L CA 0.338 55.280 54.840 0.169 0.000 0.849 47 L CB 0.125 42.282 42.059 0.163 0.000 1.155 47 L HN 0.823 nan 8.230 nan 0.000 0.452 48 I N 0.832 121.485 120.570 0.139 0.000 4.187 48 I HA 0.433 4.655 4.170 0.087 0.000 0.326 48 I C -0.067 176.109 176.117 0.099 0.000 1.302 48 I CA -0.194 61.164 61.300 0.097 0.000 1.196 48 I CB 0.069 38.113 38.000 0.073 0.000 1.095 48 I HN 0.671 nan 8.210 nan 0.000 0.411 49 N N 0.045 118.832 118.700 0.145 0.000 3.277 49 N HA 0.117 4.909 4.740 0.087 0.000 0.278 49 N C 0.474 176.066 175.510 0.136 0.000 1.544 49 N CA -0.028 53.101 53.050 0.132 0.000 0.869 49 N CB 0.560 39.128 38.487 0.135 0.000 1.584 49 N HN -0.087 nan 8.380 nan 0.000 0.564 50 S N -1.313 114.452 115.700 0.108 0.000 2.465 50 S HA -0.231 4.291 4.470 0.087 0.000 0.241 50 S C 0.724 175.354 174.600 0.051 0.000 1.000 50 S CA 1.646 59.890 58.200 0.074 0.000 0.964 50 S CB -0.765 62.467 63.200 0.054 0.000 0.763 50 S HN 0.762 nan 8.310 nan 0.000 0.512 51 Q N -1.995 117.848 119.800 0.072 0.000 2.127 51 Q HA 0.388 4.780 4.340 0.087 0.000 0.222 51 Q C -0.967 174.863 176.000 -0.282 0.000 0.794 51 Q CA -0.653 55.092 55.803 -0.098 0.000 1.010 51 Q CB 0.022 28.662 28.738 -0.163 0.000 1.170 51 Q HN 0.623 nan 8.270 nan 0.000 0.479 52 W N 0.739 122.044 121.300 0.008 0.000 2.998 52 W HA 0.613 5.320 4.660 0.078 0.000 0.335 52 W C -1.122 175.408 176.519 0.019 0.000 1.110 52 W CA -0.707 56.639 57.345 0.003 0.000 1.230 52 W CB 2.107 31.556 29.460 -0.018 0.000 1.405 52 W HN -0.238 nan 8.180 nan 0.000 0.493 53 V N 3.483 123.563 119.914 0.276 0.000 2.680 53 V HA 0.533 4.705 4.120 0.087 0.000 0.309 53 V C -0.585 175.632 176.094 0.205 0.000 1.052 53 V CA -1.105 61.310 62.300 0.192 0.000 0.908 53 V CB 1.859 33.750 31.823 0.113 0.000 1.001 53 V HN 0.274 nan 8.190 nan 0.000 0.431 54 V N 3.567 123.577 119.914 0.161 0.000 2.427 54 V HA 0.701 4.873 4.120 0.087 0.000 0.286 54 V C 0.210 176.370 176.094 0.109 0.000 1.034 54 V CA 0.224 62.610 62.300 0.143 0.000 0.893 54 V CB 1.601 33.499 31.823 0.126 0.000 0.982 54 V HN 0.969 nan 8.190 nan 0.000 0.452 55 S N 2.954 118.707 115.700 0.089 0.000 2.903 55 S HA 0.875 5.397 4.470 0.087 0.000 0.314 55 S C -0.509 174.085 174.600 -0.010 0.000 1.177 55 S CA 0.043 58.264 58.200 0.035 0.000 0.859 55 S CB 1.733 64.940 63.200 0.012 0.000 1.265 55 S HN 1.074 nan 8.310 nan 0.000 0.584 56 A N 0.662 123.429 122.820 -0.089 0.000 2.327 56 A HA 0.717 5.089 4.320 0.087 0.000 0.283 56 A C 1.208 178.654 177.584 -0.231 0.000 1.127 56 A CA 0.180 52.115 52.037 -0.170 0.000 0.810 56 A CB 0.290 19.111 19.000 -0.299 0.000 1.066 56 A HN 1.309 nan 8.150 nan 0.000 0.492 57 A N 1.297 123.915 122.820 -0.336 0.000 1.978 57 A HA -0.188 4.184 4.320 0.087 0.000 0.220 57 A C 1.766 179.118 177.584 -0.387 0.000 1.170 57 A CA 1.846 53.561 52.037 -0.537 0.000 0.636 57 A CB -1.029 17.174 19.000 -1.329 0.000 0.810 57 A HN 1.107 nan 8.150 nan 0.000 0.448 58 H N -2.063 116.862 119.070 -0.241 0.000 2.561 58 H HA -0.023 4.587 4.556 0.091 0.000 0.278 58 H C 1.300 176.694 175.328 0.110 0.000 1.014 58 H CA 1.220 57.297 56.048 0.048 0.000 1.211 58 H CB -0.627 29.222 29.762 0.145 0.000 1.365 58 H HN 0.410 nan 8.280 nan 0.000 0.594 59 c N 1.052 119.530 118.600 -0.202 0.000 2.626 59 c HA 0.058 4.680 4.570 0.087 0.000 0.266 59 c C 0.856 175.035 174.090 0.148 0.000 1.317 59 c CA -0.661 55.675 56.329 0.013 0.000 1.716 59 c CB -2.174 40.311 42.510 -0.043 0.000 1.819 59 c HN 0.576 nan 8.230 nan 0.000 0.578 60 Y N 4.127 124.437 120.300 0.016 0.000 2.620 60 Y HA 0.341 4.942 4.550 0.086 0.000 0.330 60 Y C 0.445 176.337 175.900 -0.013 0.000 1.186 60 Y CA 0.457 58.571 58.100 0.023 0.000 1.467 60 Y CB 0.013 38.480 38.460 0.012 0.000 1.262 60 Y HN 0.501 nan 8.280 nan 0.000 0.550 61 K N 2.459 122.167 120.400 -1.154 0.000 2.615 61 K HA 0.584 4.956 4.320 0.087 0.000 0.291 61 K C -1.341 174.725 176.600 -0.890 0.000 1.017 61 K CA -0.738 54.865 56.287 -1.141 0.000 0.882 61 K CB 0.642 32.724 32.500 -0.695 0.000 1.522 61 K HN 0.570 nan 8.250 nan 0.000 0.412 62 S N -0.698 114.677 115.700 -0.541 0.000 2.652 62 S HA 0.596 5.119 4.470 0.087 0.000 0.270 62 S C 0.875 175.344 174.600 -0.218 0.000 1.243 62 S CA 0.061 58.105 58.200 -0.261 0.000 0.999 62 S CB 0.775 63.905 63.200 -0.117 0.000 0.973 62 S HN 1.696 nan 8.310 nan 0.000 0.544 63 G N 0.423 109.143 108.800 -0.134 0.000 2.212 63 G HA2 -0.196 3.816 3.960 0.087 0.000 0.255 63 G HA3 -0.196 3.816 3.960 0.087 0.000 0.255 63 G C -0.216 174.615 174.900 -0.116 0.000 1.062 63 G CA -0.037 44.991 45.100 -0.120 0.000 0.815 63 G HN 0.787 nan 8.290 nan 0.000 0.497 64 I N 0.258 120.783 120.570 -0.075 0.000 2.395 64 I HA 0.293 4.515 4.170 0.087 0.000 0.289 64 I C 0.684 176.774 176.117 -0.046 0.000 1.023 64 I CA -0.223 61.070 61.300 -0.013 0.000 1.350 64 I CB 1.510 39.538 38.000 0.046 0.000 1.409 64 I HN 0.281 nan 8.210 nan 0.000 0.507 65 Q N 5.751 125.509 119.800 -0.070 0.000 2.307 65 Q HA 0.438 4.831 4.340 0.087 0.000 0.262 65 Q C -1.392 174.544 176.000 -0.107 0.000 0.961 65 Q CA -0.711 55.035 55.803 -0.095 0.000 0.882 65 Q CB 2.028 30.679 28.738 -0.146 0.000 1.264 65 Q HN 0.484 nan 8.270 nan 0.000 0.446 66 V N 5.037 124.913 119.914 -0.064 0.000 2.461 66 V HA 0.368 4.540 4.120 0.087 0.000 0.275 66 V C -0.073 176.018 176.094 -0.005 0.000 1.047 66 V CA -0.225 62.048 62.300 -0.046 0.000 0.955 66 V CB 1.164 32.977 31.823 -0.017 0.000 0.988 66 V HN 0.726 nan 8.190 nan 0.000 0.471 67 R N 5.647 126.137 120.500 -0.017 0.000 2.337 67 R HA 0.614 5.007 4.340 0.087 0.000 0.319 67 R C -1.083 175.290 176.300 0.121 0.000 0.954 67 R CA -0.519 55.631 56.100 0.083 0.000 0.840 67 R CB 1.359 31.601 30.300 -0.097 0.000 1.164 67 R HN 0.580 nan 8.270 nan 0.000 0.472 68 L N 0.533 121.854 121.223 0.164 0.000 2.358 68 L HA 0.514 4.906 4.340 0.087 0.000 0.268 68 L C 1.251 178.192 176.870 0.118 0.000 1.032 68 L CA -0.614 54.301 54.840 0.126 0.000 0.805 68 L CB 1.481 43.595 42.059 0.091 0.000 1.253 68 L HN 0.919 nan 8.230 nan 0.000 0.452 69 G N 0.382 109.242 108.800 0.100 0.000 2.179 69 G HA2 -0.204 3.808 3.960 0.087 0.000 0.257 69 G HA3 -0.204 3.808 3.960 0.087 0.000 0.257 69 G C 0.136 175.100 174.900 0.107 0.000 1.010 69 G CA -0.120 45.026 45.100 0.076 0.000 0.736 69 G HN 0.590 nan 8.290 nan 0.000 0.513 70 E N -0.364 119.941 120.200 0.176 0.000 2.331 70 E HA 0.397 4.799 4.350 0.087 0.000 0.272 70 E C 0.736 177.524 176.600 0.314 0.000 1.036 70 E CA -0.088 56.435 56.400 0.206 0.000 0.864 70 E CB 1.695 31.457 29.700 0.102 0.000 1.035 70 E HN 0.344 nan 8.360 nan 0.000 0.408 71 D N 1.114 121.660 120.400 0.244 0.000 3.061 71 D HA -0.065 4.627 4.640 0.087 0.000 0.243 71 D C 0.018 176.519 176.300 0.335 0.000 1.572 71 D CA -0.106 54.069 54.000 0.290 0.000 1.269 71 D CB 0.221 41.107 40.800 0.143 0.000 1.023 71 D HN 0.235 nan 8.370 nan 0.000 0.280 72 N N 1.180 119.983 118.700 0.172 0.000 2.416 72 N HA 0.033 4.825 4.740 0.087 0.000 0.265 72 N C 1.152 176.665 175.510 0.004 0.000 1.195 72 N CA 0.007 53.126 53.050 0.114 0.000 0.943 72 N CB 0.454 38.986 38.487 0.075 0.000 1.115 72 N HN 0.430 nan 8.380 nan 0.000 0.481 73 I N 0.616 121.095 120.570 -0.151 0.000 3.176 73 I HA 0.010 4.232 4.170 0.087 0.000 0.275 73 I C 0.607 176.626 176.117 -0.164 0.000 1.298 73 I CA 0.750 61.854 61.300 -0.326 0.000 1.445 73 I CB -0.192 37.347 38.000 -0.768 0.000 1.075 73 I HN 0.337 nan 8.210 nan 0.000 0.482 74 N N -0.002 118.654 118.700 -0.075 0.000 2.236 74 N HA 0.243 5.035 4.740 0.087 0.000 0.196 74 N C -0.593 174.918 175.510 0.002 0.000 1.114 74 N CA -0.119 52.911 53.050 -0.033 0.000 0.859 74 N CB 1.177 39.655 38.487 -0.014 0.000 0.982 74 N HN 0.101 nan 8.380 nan 0.000 0.493 75 V N 1.400 121.324 119.914 0.016 0.000 2.638 75 V HA 0.283 4.455 4.120 0.087 0.000 0.306 75 V C -0.195 175.929 176.094 0.050 0.000 1.052 75 V CA -0.914 61.406 62.300 0.033 0.000 0.885 75 V CB 2.249 34.090 31.823 0.030 0.000 0.999 75 V HN -0.260 nan 8.190 nan 0.000 0.424 76 V N 4.299 124.246 119.914 0.055 0.000 2.415 76 V HA 0.197 4.369 4.120 0.087 0.000 0.267 76 V C 0.962 177.064 176.094 0.013 0.000 1.042 76 V CA 0.264 62.590 62.300 0.043 0.000 1.000 76 V CB 0.569 32.409 31.823 0.028 0.000 1.015 76 V HN 1.030 nan 8.190 nan 0.000 0.478 77 E N 3.389 123.595 120.200 0.009 0.000 2.473 77 E HA 0.290 4.692 4.350 0.087 0.000 0.204 77 E C 1.580 178.174 176.600 -0.010 0.000 0.994 77 E CA 0.635 57.039 56.400 0.007 0.000 0.945 77 E CB 0.861 30.576 29.700 0.024 0.000 0.990 77 E HN 1.016 nan 8.360 nan 0.000 0.493 78 G N 1.364 110.144 108.800 -0.034 0.000 2.260 78 G HA2 -0.165 3.847 3.960 0.087 0.000 0.179 78 G HA3 -0.165 3.847 3.960 0.087 0.000 0.179 78 G C 0.614 175.481 174.900 -0.056 0.000 1.002 78 G CA -0.204 44.867 45.100 -0.048 0.000 0.677 78 G HN 0.112 nan 8.290 nan 0.000 0.486 79 N N 0.794 119.467 118.700 -0.045 0.000 2.187 79 N HA 0.186 4.978 4.740 0.087 0.000 0.212 79 N C 0.036 175.513 175.510 -0.056 0.000 1.152 79 N CA 0.139 53.165 53.050 -0.040 0.000 0.872 79 N CB 0.786 39.268 38.487 -0.009 0.000 1.025 79 N HN 0.524 nan 8.380 nan 0.000 0.514 80 E N 1.147 121.280 120.200 -0.111 0.000 2.383 80 E HA 0.152 4.555 4.350 0.087 0.000 0.264 80 E C -0.151 176.307 176.600 -0.236 0.000 1.050 80 E CA 0.391 56.696 56.400 -0.158 0.000 0.896 80 E CB 0.787 30.297 29.700 -0.318 0.000 0.982 80 E HN 0.073 nan 8.360 nan 0.000 0.424 81 Q N 1.803 121.533 119.800 -0.117 0.000 2.321 81 Q HA 0.397 4.789 4.340 0.087 0.000 0.270 81 Q C -1.025 175.044 176.000 0.116 0.000 1.032 81 Q CA -0.292 55.454 55.803 -0.094 0.000 0.784 81 Q CB 1.589 30.316 28.738 -0.019 0.000 1.264 81 Q HN 0.488 nan 8.270 nan 0.000 0.448 82 F N 3.846 123.778 119.950 -0.031 0.000 2.388 82 F HA 0.560 5.123 4.527 0.060 0.000 0.358 82 F C 0.044 175.820 175.800 -0.040 0.000 1.122 82 F CA -0.950 57.026 58.000 -0.040 0.000 1.056 82 F CB 1.023 39.997 39.000 -0.044 0.000 1.155 82 F HN 0.277 nan 8.300 nan 0.000 0.461 83 I N 2.443 123.095 120.570 0.137 0.000 2.512 83 I HA 0.183 4.405 4.170 0.087 0.000 0.287 83 I C -0.363 175.756 176.117 0.003 0.000 1.069 83 I CA -0.538 60.790 61.300 0.047 0.000 1.056 83 I CB 2.081 40.091 38.000 0.016 0.000 1.229 83 I HN 0.425 nan 8.210 nan 0.000 0.429 84 S N 3.819 119.511 115.700 -0.013 0.000 2.572 84 S HA 0.427 4.949 4.470 0.087 0.000 0.279 84 S C 0.411 174.977 174.600 -0.057 0.000 1.341 84 S CA -0.627 57.550 58.200 -0.038 0.000 1.043 84 S CB 1.124 64.302 63.200 -0.036 0.000 0.887 84 S HN 0.691 nan 8.310 nan 0.000 0.516 85 A N 1.972 124.755 122.820 -0.061 0.000 2.401 85 A HA 0.403 4.775 4.320 0.087 0.000 0.259 85 A C 1.246 178.782 177.584 -0.080 0.000 1.103 85 A CA -0.298 51.691 52.037 -0.080 0.000 0.789 85 A CB 0.140 19.107 19.000 -0.055 0.000 1.035 85 A HN 0.903 nan 8.150 nan 0.000 0.491 86 S N 1.120 116.751 115.700 -0.115 0.000 2.470 86 S HA 0.167 4.689 4.470 0.087 0.000 0.222 86 S C 0.455 175.016 174.600 -0.065 0.000 1.024 86 S CA 0.641 58.787 58.200 -0.091 0.000 0.931 86 S CB -0.336 62.794 63.200 -0.116 0.000 0.791 86 S HN 0.925 nan 8.310 nan 0.000 0.513 87 K N -0.442 119.912 120.400 -0.078 0.000 2.587 87 K HA 0.618 4.990 4.320 0.087 0.000 0.276 87 K C -1.734 174.884 176.600 0.030 0.000 0.956 87 K CA -0.676 55.607 56.287 -0.007 0.000 0.857 87 K CB 1.322 33.824 32.500 0.004 0.000 1.431 87 K HN -0.079 nan 8.250 nan 0.000 0.420 88 S N 1.379 117.152 115.700 0.122 0.000 2.526 88 S HA 0.616 5.138 4.470 0.087 0.000 0.293 88 S C -0.787 173.937 174.600 0.207 0.000 1.092 88 S CA -0.838 57.477 58.200 0.192 0.000 0.980 88 S CB 0.806 64.168 63.200 0.271 0.000 1.048 88 S HN 0.502 nan 8.310 nan 0.000 0.483 89 I N 2.599 123.315 120.570 0.244 0.000 2.448 89 I HA 0.308 4.530 4.170 0.087 0.000 0.281 89 I C -0.722 175.566 176.117 0.284 0.000 1.027 89 I CA -0.704 60.740 61.300 0.240 0.000 1.111 89 I CB 1.574 39.727 38.000 0.255 0.000 1.236 89 I HN 0.247 nan 8.210 nan 0.000 0.452 90 V N 5.168 125.178 119.914 0.159 0.000 2.649 90 V HA 0.083 4.255 4.120 0.087 0.000 0.292 90 V C 0.747 176.925 176.094 0.140 0.000 1.055 90 V CA -0.383 61.978 62.300 0.102 0.000 1.023 90 V CB 0.921 32.715 31.823 -0.049 0.000 0.992 90 V HN 0.603 nan 8.190 nan 0.000 0.480 91 H N 7.992 127.013 119.070 -0.081 0.000 3.094 91 H HA -0.002 4.605 4.556 0.085 0.000 0.320 91 H C -1.396 173.849 175.328 -0.139 0.000 1.000 91 H CA -0.831 54.986 56.048 -0.386 0.000 1.413 91 H CB 1.489 30.854 29.762 -0.662 0.000 1.405 91 H HN 0.424 nan 8.280 nan 0.000 0.586 92 P HA -0.096 nan 4.420 nan 0.000 0.219 92 P C 0.686 178.011 177.300 0.042 0.000 1.146 92 P CA 0.976 64.000 63.100 -0.128 0.000 0.808 92 P CB 0.406 31.997 31.700 -0.182 0.000 0.779 93 S N -2.049 113.805 115.700 0.257 0.000 2.568 93 S HA 0.083 4.605 4.470 0.087 0.000 0.232 93 S C 0.247 174.949 174.600 0.170 0.000 0.975 93 S CA -0.602 57.722 58.200 0.207 0.000 0.949 93 S CB -0.776 62.545 63.200 0.203 0.000 0.829 93 S HN 0.099 nan 8.310 nan 0.000 0.479 94 Y N 4.155 124.494 120.300 0.065 0.000 2.632 94 Y HA 0.194 4.799 4.550 0.092 0.000 0.329 94 Y C 0.134 176.024 175.900 -0.017 0.000 1.174 94 Y CA -0.516 57.579 58.100 -0.009 0.000 1.469 94 Y CB 0.102 38.559 38.460 -0.006 0.000 1.242 94 Y HN 0.067 nan 8.280 nan 0.000 0.540 95 N N 3.801 122.172 118.700 -0.549 0.000 2.476 95 N HA 0.072 4.865 4.740 0.087 0.000 0.257 95 N C 0.270 175.238 175.510 -0.904 0.000 0.970 95 N CA 0.286 52.980 53.050 -0.594 0.000 0.938 95 N CB 1.392 39.710 38.487 -0.282 0.000 1.144 95 N HN 0.768 nan 8.380 nan 0.000 0.500 96 S N 2.825 117.979 115.700 -0.910 0.000 2.481 96 S HA -0.045 4.477 4.470 0.087 0.000 0.231 96 S C 1.107 175.524 174.600 -0.303 0.000 0.996 96 S CA 0.634 58.469 58.200 -0.607 0.000 0.942 96 S CB -0.192 62.849 63.200 -0.265 0.000 0.768 96 S HN 0.653 nan 8.310 nan 0.000 0.520 97 N N 1.504 120.033 118.700 -0.284 0.000 2.173 97 N HA -0.040 4.752 4.740 0.087 0.000 0.184 97 N C 1.785 177.135 175.510 -0.266 0.000 1.025 97 N CA 1.561 54.477 53.050 -0.223 0.000 0.852 97 N CB -0.217 38.166 38.487 -0.174 0.000 0.998 97 N HN 0.701 nan 8.380 nan 0.000 0.427 98 T N -1.358 113.032 114.554 -0.273 0.000 3.044 98 T HA 0.235 4.638 4.350 0.087 0.000 0.250 98 T C 0.933 175.434 174.700 -0.333 0.000 1.081 98 T CA -0.118 61.810 62.100 -0.286 0.000 1.040 98 T CB -0.102 68.653 68.868 -0.189 0.000 0.962 98 T HN 0.168 nan 8.240 nan 0.000 0.506 99 L N 0.016 121.074 121.223 -0.274 0.000 4.232 99 L HA -0.185 4.207 4.340 0.087 0.000 0.415 99 L C 0.193 177.090 176.870 0.044 0.000 1.168 99 L CA 0.169 54.956 54.840 -0.087 0.000 0.966 99 L CB -2.450 39.497 42.059 -0.187 0.000 2.052 99 L HN 0.385 nan 8.230 nan 0.000 0.887 100 N N 2.064 120.749 118.700 -0.025 0.000 2.492 100 N HA 0.105 4.897 4.740 0.087 0.000 0.262 100 N C 0.749 176.316 175.510 0.094 0.000 1.202 100 N CA 0.622 53.695 53.050 0.039 0.000 0.926 100 N CB 0.301 38.784 38.487 -0.006 0.000 1.078 100 N HN 0.243 nan 8.380 nan 0.000 0.454 101 N N 0.957 119.703 118.700 0.076 0.000 2.758 101 N HA -0.220 4.572 4.740 0.087 0.000 0.248 101 N C -1.283 174.187 175.510 -0.067 0.000 1.076 101 N CA 0.451 53.450 53.050 -0.084 0.000 0.696 101 N CB -1.159 37.198 38.487 -0.218 0.000 0.979 101 N HN 0.648 nan 8.380 nan 0.000 0.550 102 D N 1.302 121.704 120.400 0.004 0.000 2.608 102 D HA 0.406 5.098 4.640 0.087 0.000 0.224 102 D C 0.044 176.223 176.300 -0.202 0.000 1.123 102 D CA 0.088 54.073 54.000 -0.026 0.000 1.030 102 D CB -0.241 40.667 40.800 0.181 0.000 1.093 102 D HN 0.509 nan 8.370 nan 0.000 0.497 103 I N 1.810 122.187 120.570 -0.321 0.000 2.752 103 I HA 0.432 4.654 4.170 0.087 0.000 0.295 103 I C -1.804 174.261 176.117 -0.086 0.000 1.219 103 I CA -0.879 60.276 61.300 -0.241 0.000 1.030 103 I CB 1.826 39.557 38.000 -0.447 0.000 1.259 103 I HN 0.122 nan 8.210 nan 0.000 0.423 104 M N 7.432 127.080 119.600 0.081 0.000 2.470 104 M HA 0.525 5.057 4.480 0.087 0.000 0.285 104 M C -2.242 174.221 176.300 0.272 0.000 1.213 104 M CA -0.611 54.815 55.300 0.211 0.000 0.901 104 M CB 2.292 34.953 32.600 0.103 0.000 1.718 104 M HN 0.514 nan 8.290 nan 0.000 0.469 105 L N 4.589 126.009 121.223 0.329 0.000 2.325 105 L HA 0.652 5.044 4.340 0.087 0.000 0.278 105 L C -1.048 176.030 176.870 0.347 0.000 1.023 105 L CA -0.682 54.345 54.840 0.312 0.000 0.811 105 L CB 2.010 44.190 42.059 0.202 0.000 1.249 105 L HN 0.648 nan 8.230 nan 0.000 0.431 106 I N 2.771 123.528 120.570 0.313 0.000 2.466 106 I HA 0.342 4.564 4.170 0.087 0.000 0.289 106 I C -0.412 175.641 176.117 -0.106 0.000 1.026 106 I CA -0.609 60.763 61.300 0.120 0.000 1.078 106 I CB 2.062 40.106 38.000 0.074 0.000 1.249 106 I HN 0.500 nan 8.210 nan 0.000 0.429 107 K N 6.819 126.940 120.400 -0.466 0.000 2.156 107 K HA 0.598 4.970 4.320 0.087 0.000 0.271 107 K C -0.972 175.338 176.600 -0.484 0.000 0.995 107 K CA -0.596 55.101 56.287 -0.983 0.000 0.890 107 K CB 1.144 32.797 32.500 -1.411 0.000 1.073 107 K HN 0.547 nan 8.250 nan 0.000 0.454 108 L N 4.771 125.739 121.223 -0.424 0.000 2.371 108 L HA 0.197 4.590 4.340 0.087 0.000 0.272 108 L C 1.320 178.066 176.870 -0.206 0.000 1.124 108 L CA -0.348 54.355 54.840 -0.228 0.000 0.816 108 L CB 0.956 42.924 42.059 -0.152 0.000 1.129 108 L HN 0.732 nan 8.230 nan 0.000 0.448 109 K N 0.907 121.228 120.400 -0.132 0.000 2.152 109 K HA -0.092 4.280 4.320 0.087 0.000 0.206 109 K C 0.501 177.051 176.600 -0.082 0.000 1.048 109 K CA 1.143 57.370 56.287 -0.100 0.000 0.933 109 K CB 0.059 32.520 32.500 -0.065 0.000 0.721 109 K HN 0.782 nan 8.250 nan 0.000 0.447 110 S N -1.038 114.618 115.700 -0.073 0.000 2.569 110 S HA 0.638 5.160 4.470 0.087 0.000 0.280 110 S C -0.783 173.786 174.600 -0.052 0.000 1.111 110 S CA -1.203 56.965 58.200 -0.053 0.000 0.887 110 S CB 2.058 65.239 63.200 -0.032 0.000 1.095 110 S HN 0.114 nan 8.310 nan 0.000 0.476 111 A N 1.454 124.252 122.820 -0.036 0.000 2.477 111 A HA 0.662 5.034 4.320 0.087 0.000 0.246 111 A C 0.839 178.418 177.584 -0.009 0.000 1.078 111 A CA -0.036 51.988 52.037 -0.021 0.000 0.770 111 A CB -0.653 18.345 19.000 -0.003 0.000 1.011 111 A HN 1.716 nan 8.150 nan 0.000 0.494 112 A N 2.418 125.239 122.820 0.001 0.000 2.483 112 A HA 0.445 4.817 4.320 0.087 0.000 0.238 112 A C 0.878 178.470 177.584 0.013 0.000 1.070 112 A CA 0.498 52.541 52.037 0.011 0.000 0.770 112 A CB 0.007 19.024 19.000 0.027 0.000 1.008 112 A HN 1.381 nan 8.150 nan 0.000 0.497 113 S N 1.870 117.575 115.700 0.008 0.000 2.422 113 S HA 0.439 4.961 4.470 0.087 0.000 0.283 113 S C -0.173 174.436 174.600 0.016 0.000 1.163 113 S CA -0.523 57.682 58.200 0.008 0.000 1.054 113 S CB -0.811 62.387 63.200 -0.002 0.000 0.967 113 S HN 0.470 nan 8.310 nan 0.000 0.499 114 L N 5.654 126.891 121.223 0.023 0.000 2.326 114 L HA 0.523 4.915 4.340 0.087 0.000 0.278 114 L C 0.263 177.148 176.870 0.025 0.000 1.092 114 L CA -0.622 54.236 54.840 0.030 0.000 0.810 114 L CB 0.659 42.741 42.059 0.039 0.000 1.153 114 L HN 0.822 nan 8.230 nan 0.000 0.439 115 N N -1.088 117.628 118.700 0.027 0.000 3.364 115 N HA 0.146 4.938 4.740 0.087 0.000 0.294 115 N C 0.242 175.768 175.510 0.027 0.000 1.562 115 N CA -0.258 52.805 53.050 0.022 0.000 0.862 115 N CB 0.556 39.051 38.487 0.013 0.000 1.691 115 N HN 0.320 nan 8.380 nan 0.000 0.572 116 S N -0.909 114.805 115.700 0.022 0.000 2.447 116 S HA -0.057 4.465 4.470 0.087 0.000 0.233 116 S C 1.183 175.797 174.600 0.023 0.000 1.006 116 S CA 0.639 58.854 58.200 0.025 0.000 0.957 116 S CB -0.418 62.793 63.200 0.019 0.000 0.773 116 S HN 0.563 nan 8.310 nan 0.000 0.507 117 R N 0.014 120.525 120.500 0.019 0.000 2.265 117 R HA 0.340 4.732 4.340 0.087 0.000 0.194 117 R C -0.649 175.663 176.300 0.020 0.000 0.931 117 R CA 0.187 56.295 56.100 0.014 0.000 1.032 117 R CB 0.618 30.924 30.300 0.011 0.000 0.980 117 R HN 0.264 nan 8.270 nan 0.000 0.497 118 V N 1.167 121.099 119.914 0.030 0.000 2.419 118 V HA 0.636 4.808 4.120 0.087 0.000 0.287 118 V C -0.808 175.322 176.094 0.060 0.000 1.017 118 V CA -0.774 61.553 62.300 0.045 0.000 0.844 118 V CB 1.412 33.258 31.823 0.039 0.000 1.011 118 V HN 0.183 nan 8.190 nan 0.000 0.429 119 A N 3.432 126.304 122.820 0.088 0.000 2.549 119 A HA 0.892 5.265 4.320 0.087 0.000 0.297 119 A C -0.108 177.568 177.584 0.154 0.000 1.061 119 A CA -0.398 51.704 52.037 0.107 0.000 0.690 119 A CB 1.967 21.032 19.000 0.108 0.000 1.287 119 A HN 0.952 nan 8.150 nan 0.000 0.402 120 S N 0.500 116.275 115.700 0.124 0.000 2.603 120 S HA 0.635 5.157 4.470 0.087 0.000 0.268 120 S C -0.114 174.547 174.600 0.101 0.000 1.317 120 S CA -0.259 58.015 58.200 0.123 0.000 1.012 120 S CB 0.878 64.130 63.200 0.086 0.000 0.926 120 S HN 1.244 nan 8.310 nan 0.000 0.539 121 I N 1.253 121.842 120.570 0.031 0.000 2.441 121 I HA 0.419 4.641 4.170 0.087 0.000 0.295 121 I C -0.076 175.991 176.117 -0.084 0.000 0.994 121 I CA -0.166 61.056 61.300 -0.129 0.000 1.144 121 I CB 1.749 39.444 38.000 -0.508 0.000 1.314 121 I HN 0.788 nan 8.210 nan 0.000 0.445 122 S N 6.753 122.407 115.700 -0.078 0.000 2.562 122 S HA 0.368 4.890 4.470 0.087 0.000 0.281 122 S C 0.005 174.576 174.600 -0.048 0.000 1.333 122 S CA -0.451 57.721 58.200 -0.046 0.000 1.052 122 S CB 0.194 63.372 63.200 -0.037 0.000 0.884 122 S HN 0.474 nan 8.310 nan 0.000 0.506 123 L N 4.154 125.364 121.223 -0.022 0.000 2.436 123 L HA 0.317 4.709 4.340 0.087 0.000 0.265 123 L C -1.842 175.025 176.870 -0.006 0.000 1.168 123 L CA -1.906 52.931 54.840 -0.004 0.000 0.815 123 L CB 0.032 42.097 42.059 0.009 0.000 1.109 123 L HN 0.390 nan 8.230 nan 0.000 0.462 124 P HA 0.080 nan 4.420 nan 0.000 0.274 124 P C 0.204 177.504 177.300 -0.001 0.000 1.231 124 P CA -0.362 62.735 63.100 -0.004 0.000 0.790 124 P CB 0.795 32.495 31.700 0.001 0.000 0.951 125 T N -2.523 112.025 114.554 -0.010 0.000 3.037 125 T HA 0.144 4.547 4.350 0.087 0.000 0.252 125 T C 0.735 175.429 174.700 -0.011 0.000 1.073 125 T CA 0.362 62.457 62.100 -0.009 0.000 1.091 125 T CB -0.294 68.567 68.868 -0.011 0.000 0.935 125 T HN 0.594 nan 8.240 nan 0.000 0.488 126 S N -0.554 115.136 115.700 -0.018 0.000 2.607 126 S HA 0.597 5.120 4.470 0.087 0.000 0.273 126 S C -0.471 174.109 174.600 -0.034 0.000 1.148 126 S CA -1.065 57.121 58.200 -0.023 0.000 0.833 126 S CB 0.977 64.160 63.200 -0.027 0.000 1.130 126 S HN 0.356 nan 8.310 nan 0.000 0.470 127 c N 2.093 120.668 118.600 -0.041 0.000 2.652 127 c HA 0.741 5.363 4.570 0.087 0.000 0.412 127 c C 1.374 175.404 174.090 -0.099 0.000 1.294 127 c CA -0.030 56.259 56.329 -0.066 0.000 2.127 127 c CB -0.496 41.979 42.510 -0.058 0.000 2.691 127 c HN 1.035 nan 8.230 nan 0.000 0.615 128 A N 2.978 125.703 122.820 -0.159 0.000 2.302 128 A HA 0.611 4.983 4.320 0.087 0.000 0.285 128 A C 0.245 177.710 177.584 -0.197 0.000 1.105 128 A CA -0.123 51.807 52.037 -0.178 0.000 0.816 128 A CB 0.330 19.196 19.000 -0.223 0.000 1.067 128 A HN 0.879 nan 8.150 nan 0.000 0.489 129 S N 0.177 115.788 115.700 -0.149 0.000 2.654 129 S HA 0.595 5.117 4.470 0.087 0.000 0.283 129 S C 0.544 175.065 174.600 -0.132 0.000 1.180 129 S CA -0.069 58.057 58.200 -0.123 0.000 1.021 129 S CB 1.417 64.569 63.200 -0.079 0.000 1.018 129 S HN 1.338 nan 8.310 nan 0.000 0.532 130 A N 0.846 123.606 122.820 -0.101 0.000 2.587 130 A HA 0.444 4.816 4.320 0.087 0.000 0.235 130 A C 1.526 179.071 177.584 -0.066 0.000 1.044 130 A CA 0.611 52.603 52.037 -0.075 0.000 0.754 130 A CB -1.153 17.823 19.000 -0.041 0.000 0.968 130 A HN 1.816 nan 8.150 nan 0.000 0.509 131 G N 1.668 110.429 108.800 -0.065 0.000 2.258 131 G HA2 -0.210 3.802 3.960 0.087 0.000 0.233 131 G HA3 -0.210 3.802 3.960 0.087 0.000 0.233 131 G C 0.514 175.378 174.900 -0.060 0.000 1.006 131 G CA 0.368 45.436 45.100 -0.055 0.000 0.620 131 G HN 1.336 nan 8.290 nan 0.000 0.511 132 T N 2.216 116.722 114.554 -0.079 0.000 2.902 132 T HA 0.386 4.788 4.350 0.087 0.000 0.301 132 T C 0.354 175.012 174.700 -0.070 0.000 1.012 132 T CA 0.441 62.495 62.100 -0.077 0.000 1.151 132 T CB 1.475 70.280 68.868 -0.105 0.000 0.946 132 T HN 0.474 nan 8.240 nan 0.000 0.542 133 Q N 1.600 121.373 119.800 -0.044 0.000 2.288 133 Q HA 0.364 4.756 4.340 0.087 0.000 0.254 133 Q C -0.999 174.985 176.000 -0.026 0.000 0.932 133 Q CA -0.422 55.365 55.803 -0.027 0.000 0.902 133 Q CB 0.420 29.158 28.738 0.001 0.000 1.203 133 Q HN 0.788 nan 8.270 nan 0.000 0.415 134 c N 2.922 121.510 118.600 -0.021 0.000 2.971 134 c HA 0.609 5.231 4.570 0.087 0.000 0.310 134 c C -0.958 173.140 174.090 0.014 0.000 1.285 134 c CA -0.976 55.343 56.329 -0.017 0.000 1.593 134 c CB 1.309 43.790 42.510 -0.048 0.000 2.076 134 c HN 0.845 nan 8.230 nan 0.000 0.472 135 L N 2.254 123.493 121.223 0.027 0.000 2.305 135 L HA 0.732 5.125 4.340 0.087 0.000 0.284 135 L C -0.849 176.033 176.870 0.021 0.000 1.013 135 L CA 0.008 54.878 54.840 0.051 0.000 0.819 135 L CB 0.414 42.527 42.059 0.090 0.000 1.227 135 L HN 0.582 nan 8.230 nan 0.000 0.417 136 I N 4.188 124.752 120.570 -0.009 0.000 2.441 136 I HA 0.665 4.887 4.170 0.087 0.000 0.295 136 I C -0.313 175.769 176.117 -0.058 0.000 0.994 136 I CA -0.358 60.925 61.300 -0.028 0.000 1.144 136 I CB 2.001 39.976 38.000 -0.041 0.000 1.314 136 I HN 0.738 nan 8.210 nan 0.000 0.445 137 S N 3.155 118.816 115.700 -0.064 0.000 2.556 137 S HA 0.998 5.520 4.470 0.087 0.000 0.271 137 S C -0.588 173.900 174.600 -0.187 0.000 1.135 137 S CA -0.689 57.402 58.200 -0.181 0.000 0.858 137 S CB 2.411 65.466 63.200 -0.242 0.000 1.114 137 S HN 1.154 nan 8.310 nan 0.000 0.468 138 G N -0.138 108.462 108.800 -0.333 0.000 2.313 138 G HA2 0.393 4.405 3.960 0.087 0.000 0.296 138 G HA3 0.393 4.405 3.960 0.087 0.000 0.296 138 G C -1.418 173.259 174.900 -0.372 0.000 1.356 138 G CA -0.784 44.145 45.100 -0.285 0.000 0.833 138 G HN 0.642 nan 8.290 nan 0.000 0.552 139 W N 1.242 122.508 121.300 -0.057 0.000 3.067 139 W HA 0.395 5.070 4.660 0.026 0.000 0.417 139 W C 1.064 177.598 176.519 0.025 0.000 1.029 139 W CA -0.104 57.167 57.345 -0.124 0.000 1.992 139 W CB 0.804 30.004 29.460 -0.434 0.000 1.122 139 W HN 0.799 nan 8.180 nan 0.000 0.681 140 G N 1.145 110.073 108.800 0.213 0.000 2.653 140 G HA2 -0.067 3.945 3.960 0.087 0.000 0.265 140 G HA3 -0.067 3.945 3.960 0.087 0.000 0.265 140 G C 0.088 174.868 174.900 -0.199 0.000 1.237 140 G CA -0.423 44.773 45.100 0.160 0.000 0.946 140 G HN -0.061 nan 8.290 nan 0.000 0.522 141 N N -0.724 117.660 118.700 -0.525 0.000 2.356 141 N HA -0.032 4.760 4.740 0.087 0.000 0.252 141 N C 1.527 176.868 175.510 -0.281 0.000 1.241 141 N CA 0.832 53.472 53.050 -0.684 0.000 0.861 141 N CB 0.910 39.109 38.487 -0.479 0.000 1.075 141 N HN 0.492 nan 8.380 nan 0.000 0.461 142 T N -0.831 113.588 114.554 -0.226 0.000 3.069 142 T HA 0.230 4.633 4.350 0.087 0.000 0.252 142 T C 0.179 174.836 174.700 -0.072 0.000 1.053 142 T CA 0.044 62.078 62.100 -0.110 0.000 0.964 142 T CB 0.227 69.049 68.868 -0.076 0.000 1.005 142 T HN 0.191 nan 8.240 nan 0.000 0.532 143 K N 1.846 122.198 120.400 -0.081 0.000 2.207 143 K HA 0.481 4.854 4.320 0.087 0.000 0.255 143 K C 0.897 177.482 176.600 -0.026 0.000 0.941 143 K CA -0.324 55.939 56.287 -0.041 0.000 0.825 143 K CB 1.919 34.401 32.500 -0.030 0.000 1.119 143 K HN 0.205 nan 8.250 nan 0.000 0.430 144 S N -0.488 115.207 115.700 -0.007 0.000 2.501 144 S HA 0.088 4.610 4.470 0.087 0.000 0.220 144 S C 0.485 175.093 174.600 0.013 0.000 0.997 144 S CA -0.011 58.193 58.200 0.007 0.000 0.919 144 S CB 0.243 63.450 63.200 0.012 0.000 0.778 144 S HN 0.347 nan 8.310 nan 0.000 0.523 145 S N 0.626 116.331 115.700 0.010 0.000 2.614 145 S HA 0.723 5.245 4.470 0.087 0.000 0.288 145 S C 0.170 174.779 174.600 0.015 0.000 1.137 145 S CA -0.170 58.039 58.200 0.015 0.000 0.992 145 S CB 1.265 64.473 63.200 0.014 0.000 1.026 145 S HN 1.078 nan 8.310 nan 0.000 0.486 146 G N 2.393 111.207 108.800 0.023 0.000 2.660 146 G HA2 -0.082 3.930 3.960 0.087 0.000 0.215 146 G HA3 -0.082 3.930 3.960 0.087 0.000 0.215 146 G C -0.757 174.161 174.900 0.029 0.000 1.345 146 G CA -0.482 44.635 45.100 0.029 0.000 0.877 146 G HN 0.859 nan 8.290 nan 0.000 0.549 147 T N 0.003 114.583 114.554 0.043 0.000 2.991 147 T HA 0.678 5.080 4.350 0.087 0.000 0.303 147 T C -0.625 174.112 174.700 0.061 0.000 1.015 147 T CA 0.381 62.518 62.100 0.061 0.000 1.007 147 T CB 1.675 70.642 68.868 0.165 0.000 1.034 147 T HN 1.494 nan 8.240 nan 0.000 0.446 148 S N 2.570 118.259 115.700 -0.017 0.000 2.720 148 S HA 0.576 5.099 4.470 0.087 0.000 0.278 148 S C -1.778 172.778 174.600 -0.073 0.000 1.172 148 S CA -0.590 57.627 58.200 0.027 0.000 1.019 148 S CB 0.500 63.705 63.200 0.008 0.000 1.049 148 S HN 0.580 nan 8.310 nan 0.000 0.483 149 Y N 4.998 125.329 120.300 0.052 0.000 2.328 149 Y HA 0.475 5.075 4.550 0.083 0.000 0.337 149 Y C -1.613 174.327 175.900 0.066 0.000 1.008 149 Y CA -1.489 56.651 58.100 0.068 0.000 1.129 149 Y CB 1.246 39.752 38.460 0.076 0.000 1.185 149 Y HN 0.514 nan 8.280 nan 0.000 0.476 150 P HA 0.149 nan 4.420 nan 0.000 0.279 150 P C -0.504 176.919 177.300 0.204 0.000 1.252 150 P CA -0.293 62.891 63.100 0.140 0.000 0.811 150 P CB 1.738 33.489 31.700 0.085 0.000 1.035 151 D N -0.487 120.011 120.400 0.164 0.000 2.301 151 D HA 0.028 4.720 4.640 0.087 0.000 0.206 151 D C 0.831 177.299 176.300 0.279 0.000 0.979 151 D CA 0.747 54.842 54.000 0.157 0.000 0.874 151 D CB 0.351 41.202 40.800 0.086 0.000 0.968 151 D HN 0.257 nan 8.370 nan 0.000 0.510 152 V N -0.235 119.828 119.914 0.249 0.000 2.837 152 V HA 0.408 4.580 4.120 0.087 0.000 0.310 152 V C 0.097 176.247 176.094 0.093 0.000 1.059 152 V CA -1.234 61.218 62.300 0.255 0.000 1.004 152 V CB 1.718 33.606 31.823 0.109 0.000 1.045 152 V HN -0.134 nan 8.190 nan 0.000 0.465 153 L N 3.104 124.254 121.223 -0.122 0.000 2.410 153 L HA 0.418 4.810 4.340 0.087 0.000 0.273 153 L C 0.189 176.784 176.870 -0.459 0.000 1.152 153 L CA 0.615 55.014 54.840 -0.735 0.000 0.855 153 L CB 0.005 41.584 42.059 -0.801 0.000 1.129 153 L HN 0.733 nan 8.230 nan 0.000 0.463 154 K N 3.973 124.077 120.400 -0.492 0.000 2.156 154 K HA 0.533 4.905 4.320 0.087 0.000 0.250 154 K C -1.116 175.217 176.600 -0.446 0.000 0.955 154 K CA -0.426 55.636 56.287 -0.375 0.000 0.855 154 K CB 1.718 34.070 32.500 -0.248 0.000 1.101 154 K HN 0.616 nan 8.250 nan 0.000 0.434 155 c N 1.709 119.947 118.600 -0.604 0.000 2.707 155 c HA 0.662 5.284 4.570 0.087 0.000 0.313 155 c C -1.068 172.680 174.090 -0.570 0.000 1.209 155 c CA -0.821 55.090 56.329 -0.698 0.000 1.635 155 c CB 1.387 43.236 42.510 -1.101 0.000 2.206 155 c HN 0.724 nan 8.230 nan 0.000 0.485 156 L N 2.779 123.885 121.223 -0.196 0.000 2.470 156 L HA 0.516 4.909 4.340 0.087 0.000 0.268 156 L C -0.892 176.074 176.870 0.160 0.000 0.964 156 L CA -0.182 54.698 54.840 0.067 0.000 0.839 156 L CB 1.142 43.243 42.059 0.071 0.000 1.276 156 L HN 0.619 nan 8.230 nan 0.000 0.403 157 K N 4.109 124.674 120.400 0.274 0.000 2.227 157 K HA 0.856 5.228 4.320 0.087 0.000 0.280 157 K C -0.851 175.885 176.600 0.227 0.000 1.041 157 K CA -0.335 56.075 56.287 0.204 0.000 0.905 157 K CB 1.530 34.142 32.500 0.186 0.000 1.068 157 K HN 0.721 nan 8.250 nan 0.000 0.470 158 A N 4.280 127.168 122.820 0.113 0.000 2.520 158 A HA 0.573 4.945 4.320 0.087 0.000 0.298 158 A C -2.814 174.704 177.584 -0.110 0.000 1.051 158 A CA -1.514 50.520 52.037 -0.006 0.000 0.690 158 A CB 1.502 20.496 19.000 -0.010 0.000 1.281 158 A HN 0.436 nan 8.150 nan 0.000 0.402 159 P HA 0.479 nan 4.420 nan 0.000 0.286 159 P C -0.473 176.753 177.300 -0.123 0.000 1.261 159 P CA -0.281 62.727 63.100 -0.154 0.000 0.821 159 P CB 0.819 32.422 31.700 -0.163 0.000 1.013 160 I N 2.290 122.810 120.570 -0.083 0.000 2.648 160 I HA 0.051 4.273 4.170 0.087 0.000 0.284 160 I C 0.912 177.013 176.117 -0.027 0.000 1.153 160 I CA -0.039 61.240 61.300 -0.036 0.000 1.426 160 I CB -0.011 37.888 38.000 -0.170 0.000 1.381 160 I HN 0.119 nan 8.210 nan 0.000 0.571 161 L N 5.129 126.375 121.223 0.038 0.000 2.375 161 L HA 0.328 4.720 4.340 0.087 0.000 0.268 161 L C 0.672 177.563 176.870 0.034 0.000 1.058 161 L CA -0.694 54.159 54.840 0.021 0.000 0.803 161 L CB 1.364 43.444 42.059 0.034 0.000 1.212 161 L HN 0.681 nan 8.230 nan 0.000 0.451 162 S N -0.901 114.810 115.700 0.018 0.000 2.568 162 S HA -0.003 4.519 4.470 0.087 0.000 0.282 162 S C 0.534 175.161 174.600 0.046 0.000 1.338 162 S CA -0.657 57.555 58.200 0.021 0.000 1.045 162 S CB 0.835 64.042 63.200 0.012 0.000 0.873 162 S HN 0.581 nan 8.310 nan 0.000 0.516 163 D N 1.740 122.169 120.400 0.047 0.000 2.178 163 D HA -0.109 4.583 4.640 0.087 0.000 0.201 163 D C 2.266 178.602 176.300 0.059 0.000 0.980 163 D CA 1.747 55.786 54.000 0.066 0.000 0.842 163 D CB -0.496 40.340 40.800 0.060 0.000 0.948 163 D HN 0.771 nan 8.370 nan 0.000 0.472 164 S N 0.525 116.250 115.700 0.041 0.000 2.368 164 S HA -0.164 4.358 4.470 0.087 0.000 0.224 164 S C 2.152 176.773 174.600 0.036 0.000 1.029 164 S CA 1.615 59.837 58.200 0.036 0.000 0.988 164 S CB -0.446 62.769 63.200 0.024 0.000 0.838 164 S HN 0.272 nan 8.310 nan 0.000 0.462 165 S N 0.600 116.319 115.700 0.032 0.000 2.406 165 S HA -0.096 4.426 4.470 0.087 0.000 0.228 165 S C 2.132 176.754 174.600 0.037 0.000 1.020 165 S CA 0.739 58.953 58.200 0.024 0.000 0.965 165 S CB -1.281 61.929 63.200 0.016 0.000 0.798 165 S HN 0.682 nan 8.310 nan 0.000 0.488 166 c N 2.124 120.764 118.600 0.068 0.000 2.436 166 c HA 0.053 4.676 4.570 0.087 0.000 0.277 166 c C 2.747 176.923 174.090 0.144 0.000 1.241 166 c CA 1.278 57.675 56.329 0.113 0.000 1.721 166 c CB -1.234 41.350 42.510 0.123 0.000 2.043 166 c HN 0.666 nan 8.230 nan 0.000 0.472 167 K N 0.470 120.939 120.400 0.115 0.000 2.097 167 K HA -0.103 4.269 4.320 0.087 0.000 0.206 167 K C 2.211 178.866 176.600 0.091 0.000 1.049 167 K CA 1.799 58.157 56.287 0.119 0.000 0.933 167 K CB -0.220 32.333 32.500 0.089 0.000 0.717 167 K HN 0.461 nan 8.250 nan 0.000 0.442 168 S N 0.795 116.525 115.700 0.050 0.000 2.383 168 S HA -0.102 4.420 4.470 0.087 0.000 0.227 168 S C 2.069 176.655 174.600 -0.024 0.000 1.026 168 S CA 1.098 59.308 58.200 0.017 0.000 0.981 168 S CB -0.095 63.108 63.200 0.005 0.000 0.818 168 S HN 0.420 nan 8.310 nan 0.000 0.472 169 A N 0.085 122.866 122.820 -0.065 0.000 1.930 169 A HA 0.046 4.419 4.320 0.087 0.000 0.217 169 A C 0.418 177.774 177.584 -0.380 0.000 1.175 169 A CA 0.971 52.852 52.037 -0.261 0.000 0.627 169 A CB -0.287 18.500 19.000 -0.355 0.000 0.815 169 A HN 0.526 nan 8.150 nan 0.000 0.443 170 Y N -0.164 120.170 120.300 0.057 0.000 2.584 170 Y HA 0.325 4.928 4.550 0.087 0.000 0.358 170 Y C -2.647 173.318 175.900 0.108 0.000 1.028 170 Y CA -3.354 54.815 58.100 0.114 0.000 1.148 170 Y CB 0.412 38.984 38.460 0.187 0.000 1.126 170 Y HN 0.113 nan 8.280 nan 0.000 0.658 171 P HA 0.074 nan 4.420 nan 0.000 0.265 171 P C 1.082 178.460 177.300 0.129 0.000 1.193 171 P CA 1.350 64.522 63.100 0.122 0.000 0.765 171 P CB 0.890 32.633 31.700 0.073 0.000 0.823 172 G N 2.549 111.411 108.800 0.104 0.000 2.168 172 G HA2 -0.311 3.701 3.960 0.087 0.000 0.263 172 G HA3 -0.311 3.701 3.960 0.087 0.000 0.263 172 G C 0.693 175.641 174.900 0.080 0.000 0.977 172 G CA 0.304 45.449 45.100 0.076 0.000 0.659 172 G HN 0.601 nan 8.290 nan 0.000 0.533 173 Q N -1.096 118.790 119.800 0.143 0.000 2.245 173 Q HA 0.305 4.697 4.340 0.087 0.000 0.250 173 Q C 0.537 176.669 176.000 0.220 0.000 0.830 173 Q CA -0.168 55.722 55.803 0.145 0.000 0.950 173 Q CB 1.021 29.890 28.738 0.219 0.000 1.124 173 Q HN 0.498 nan 8.270 nan 0.000 0.502 174 I N 2.988 123.689 120.570 0.219 0.000 2.312 174 I HA 0.130 4.352 4.170 0.087 0.000 0.291 174 I C 0.928 177.127 176.117 0.137 0.000 1.031 174 I CA 0.175 61.596 61.300 0.201 0.000 1.293 174 I CB 0.527 38.630 38.000 0.172 0.000 1.403 174 I HN 0.053 nan 8.210 nan 0.000 0.484 175 T N 1.647 116.280 114.554 0.132 0.000 2.849 175 T HA 0.220 4.622 4.350 0.087 0.000 0.276 175 T C 1.263 176.020 174.700 0.095 0.000 0.971 175 T CA -0.189 61.967 62.100 0.093 0.000 0.949 175 T CB 1.133 70.047 68.868 0.076 0.000 1.093 175 T HN 0.575 nan 8.240 nan 0.000 0.545 176 S N 0.067 115.809 115.700 0.068 0.000 2.547 176 S HA -0.035 4.487 4.470 0.087 0.000 0.235 176 S C 0.951 175.599 174.600 0.080 0.000 0.980 176 S CA 0.104 58.341 58.200 0.062 0.000 0.941 176 S CB -0.624 62.592 63.200 0.028 0.000 0.763 176 S HN 0.699 nan 8.310 nan 0.000 0.532 177 N N 0.775 119.539 118.700 0.106 0.000 2.251 177 N HA 0.381 5.173 4.740 0.087 0.000 0.217 177 N C -0.511 175.126 175.510 0.213 0.000 1.124 177 N CA 0.211 53.359 53.050 0.164 0.000 0.843 177 N CB 0.360 38.964 38.487 0.195 0.000 1.024 177 N HN 0.514 nan 8.380 nan 0.000 0.501 178 M N 0.361 120.071 119.600 0.183 0.000 2.518 178 M HA 0.462 4.994 4.480 0.087 0.000 0.300 178 M C -1.238 175.184 176.300 0.204 0.000 1.175 178 M CA -1.011 54.368 55.300 0.133 0.000 0.890 178 M CB 2.558 35.225 32.600 0.111 0.000 1.710 178 M HN -0.036 nan 8.290 nan 0.000 0.453 179 F N -0.826 119.167 119.950 0.071 0.000 2.613 179 F HA 0.840 5.417 4.527 0.084 0.000 0.314 179 F C -1.400 174.442 175.800 0.070 0.000 1.075 179 F CA -1.167 56.870 58.000 0.062 0.000 0.945 179 F CB 0.882 39.921 39.000 0.065 0.000 1.310 179 F HN 0.466 nan 8.300 nan 0.000 0.467 180 c N 2.395 121.154 118.600 0.264 0.000 2.365 180 c HA 0.942 5.564 4.570 0.087 0.000 0.351 180 c C 0.253 174.552 174.090 0.348 0.000 1.240 180 c CA 0.013 56.448 56.329 0.176 0.000 2.062 180 c CB 0.281 42.862 42.510 0.118 0.000 2.387 180 c HN 1.050 nan 8.230 nan 0.000 0.537 181 A N 2.189 125.206 122.820 0.329 0.000 2.515 181 A HA 0.987 5.359 4.320 0.087 0.000 0.298 181 A C -0.018 177.629 177.584 0.104 0.000 1.059 181 A CA 0.387 52.535 52.037 0.185 0.000 0.698 181 A CB 1.322 20.378 19.000 0.092 0.000 1.289 181 A HN 2.014 nan 8.150 nan 0.000 0.404 182 G N -0.349 108.379 108.800 -0.119 0.000 2.217 182 G HA2 0.319 4.331 3.960 0.087 0.000 0.173 182 G HA3 0.319 4.331 3.960 0.087 0.000 0.173 182 G C -1.634 172.922 174.900 -0.574 0.000 1.324 182 G CA -0.190 44.779 45.100 -0.219 0.000 1.225 182 G HN 1.310 nan 8.290 nan 0.000 0.494 183 Y N 0.368 120.702 120.300 0.056 0.000 2.332 183 Y HA 0.549 5.150 4.550 0.085 0.000 0.325 183 Y C 1.238 177.153 175.900 0.025 0.000 1.054 183 Y CA -0.795 57.326 58.100 0.036 0.000 1.119 183 Y CB 1.781 40.260 38.460 0.031 0.000 1.168 183 Y HN 0.423 nan 8.280 nan 0.000 0.439 184 L N 2.054 123.350 121.223 0.122 0.000 2.275 184 L HA -0.151 4.241 4.340 0.087 0.000 0.215 184 L C 2.237 179.148 176.870 0.068 0.000 1.119 184 L CA 1.237 56.115 54.840 0.064 0.000 0.790 184 L CB -0.044 42.033 42.059 0.029 0.000 0.919 184 L HN 0.731 nan 8.230 nan 0.000 0.443 185 E N 1.012 121.272 120.200 0.100 0.000 2.418 185 E HA 0.016 4.418 4.350 0.087 0.000 0.197 185 E C 1.042 177.675 176.600 0.054 0.000 1.026 185 E CA 0.814 57.252 56.400 0.065 0.000 0.862 185 E CB -0.115 29.619 29.700 0.057 0.000 0.799 185 E HN 0.348 nan 8.360 nan 0.000 0.518 186 G N -0.120 108.731 108.800 0.085 0.000 2.760 186 G HA2 -0.027 3.985 3.960 0.087 0.000 0.246 186 G HA3 -0.027 3.985 3.960 0.087 0.000 0.246 186 G C 0.739 175.664 174.900 0.041 0.000 1.359 186 G CA 0.587 45.727 45.100 0.067 0.000 0.861 186 G HN 1.018 nan 8.290 nan 0.000 0.541 187 G N -1.605 107.212 108.800 0.029 0.000 2.268 187 G HA2 -0.147 3.865 3.960 0.087 0.000 0.240 187 G HA3 -0.147 3.865 3.960 0.087 0.000 0.240 187 G C 0.244 175.142 174.900 -0.003 0.000 1.010 187 G CA 1.501 46.600 45.100 -0.001 0.000 0.618 187 G HN 1.449 nan 8.290 nan 0.000 0.516 188 K N 0.518 120.938 120.400 0.034 0.000 2.578 188 K HA 0.610 4.982 4.320 0.087 0.000 0.250 188 K C -1.620 175.091 176.600 0.184 0.000 0.955 188 K CA -0.713 55.615 56.287 0.068 0.000 0.825 188 K CB 2.235 34.701 32.500 -0.056 0.000 1.151 188 K HN 0.160 nan 8.250 nan 0.000 0.432 189 D N 0.458 120.940 120.400 0.137 0.000 2.742 189 D HA 0.133 4.826 4.640 0.087 0.000 0.262 189 D C -0.837 175.530 176.300 0.112 0.000 1.240 189 D CA -0.318 53.770 54.000 0.146 0.000 0.752 189 D CB 1.581 42.447 40.800 0.111 0.000 1.290 189 D HN 0.385 nan 8.370 nan 0.000 0.420 190 S N -0.240 115.544 115.700 0.140 0.000 2.661 190 S HA 0.740 5.262 4.470 0.087 0.000 0.265 190 S C 0.178 174.819 174.600 0.068 0.000 1.225 190 S CA -0.386 57.881 58.200 0.111 0.000 0.986 190 S CB 1.347 64.657 63.200 0.183 0.000 1.008 190 S HN 0.727 nan 8.310 nan 0.000 0.565 191 c N -0.704 117.935 118.600 0.065 0.000 3.293 191 c HA 0.502 5.124 4.570 0.087 0.000 0.362 191 c C -1.335 172.815 174.090 0.101 0.000 1.539 191 c CA -0.520 55.842 56.329 0.056 0.000 1.201 191 c CB 0.726 43.243 42.510 0.012 0.000 1.770 191 c HN 1.028 nan 8.230 nan 0.000 0.440 192 Q N 0.740 120.609 119.800 0.115 0.000 2.304 192 Q HA 0.387 4.780 4.340 0.087 0.000 0.315 192 Q C 1.088 177.259 176.000 0.284 0.000 1.075 192 Q CA 2.381 58.303 55.803 0.198 0.000 0.988 192 Q CB 0.092 28.957 28.738 0.212 0.000 1.146 192 Q HN 1.588 nan 8.270 nan 0.000 0.383 193 G N 2.446 111.456 108.800 0.350 0.000 2.258 193 G HA2 -0.258 3.755 3.960 0.087 0.000 0.233 193 G HA3 -0.258 3.755 3.960 0.087 0.000 0.233 193 G C 0.536 175.694 174.900 0.430 0.000 1.006 193 G CA 0.196 45.579 45.100 0.472 0.000 0.620 193 G HN 0.651 nan 8.290 nan 0.000 0.511 194 D N 1.102 121.674 120.400 0.286 0.000 2.348 194 D HA 0.191 4.883 4.640 0.087 0.000 0.211 194 D C 1.345 177.768 176.300 0.206 0.000 0.998 194 D CA 0.718 54.855 54.000 0.228 0.000 0.873 194 D CB 0.058 40.950 40.800 0.152 0.000 0.925 194 D HN 0.360 nan 8.370 nan 0.000 0.524 195 S N -0.270 115.561 115.700 0.219 0.000 2.642 195 S HA 0.198 4.720 4.470 0.087 0.000 0.308 195 S C 1.583 176.224 174.600 0.068 0.000 1.255 195 S CA 0.968 59.288 58.200 0.201 0.000 1.057 195 S CB 0.573 63.957 63.200 0.307 0.000 0.785 195 S HN 0.509 nan 8.310 nan 0.000 0.500 196 G N 2.355 111.176 108.800 0.034 0.000 2.225 196 G HA2 -0.204 3.808 3.960 0.087 0.000 0.254 196 G HA3 -0.204 3.808 3.960 0.087 0.000 0.254 196 G C 0.441 175.382 174.900 0.069 0.000 0.988 196 G CA 0.072 45.169 45.100 -0.005 0.000 0.625 196 G HN 1.143 nan 8.290 nan 0.000 0.527 197 G N 0.627 109.495 108.800 0.114 0.000 2.616 197 G HA2 0.618 4.630 3.960 0.087 0.000 0.268 197 G HA3 0.618 4.630 3.960 0.087 0.000 0.268 197 G C -1.962 173.021 174.900 0.139 0.000 1.213 197 G CA -0.329 44.850 45.100 0.132 0.000 0.926 197 G HN 0.331 nan 8.290 nan 0.000 0.523 198 P HA 0.318 nan 4.420 nan 0.000 0.282 198 P C -0.798 176.553 177.300 0.086 0.000 1.249 198 P CA -0.381 62.805 63.100 0.144 0.000 0.806 198 P CB 1.813 33.677 31.700 0.273 0.000 0.984 199 V N 3.495 123.433 119.914 0.040 0.000 2.376 199 V HA 0.237 4.409 4.120 0.087 0.000 0.287 199 V C 0.208 176.303 176.094 0.002 0.000 1.015 199 V CA -0.654 61.629 62.300 -0.028 0.000 0.834 199 V CB 1.796 33.545 31.823 -0.125 0.000 1.001 199 V HN 0.269 nan 8.190 nan 0.000 0.428 200 V N 4.120 124.031 119.914 -0.005 0.000 2.459 200 V HA 0.505 4.677 4.120 0.087 0.000 0.295 200 V C -0.300 175.777 176.094 -0.029 0.000 1.029 200 V CA -0.310 61.961 62.300 -0.047 0.000 0.874 200 V CB 1.812 33.581 31.823 -0.090 0.000 0.985 200 V HN 0.993 nan 8.190 nan 0.000 0.438 201 c N 2.665 121.236 118.600 -0.049 0.000 2.397 201 c HA 0.513 5.136 4.570 0.087 0.000 0.325 201 c C 0.839 174.902 174.090 -0.044 0.000 1.201 201 c CA -0.869 55.432 56.329 -0.047 0.000 1.377 201 c CB 0.440 42.905 42.510 -0.075 0.000 2.038 201 c HN 1.013 nan 8.230 nan 0.000 0.457 202 S N 1.371 117.055 115.700 -0.027 0.000 3.614 202 S HA -0.120 4.402 4.470 0.087 0.000 0.360 202 S C 1.241 175.825 174.600 -0.026 0.000 1.023 202 S CA 1.605 59.791 58.200 -0.022 0.000 1.114 202 S CB -1.485 61.698 63.200 -0.028 0.000 0.907 202 S HN 2.463 nan 8.310 nan 0.000 0.470 203 G N -0.620 108.162 108.800 -0.029 0.000 2.155 203 G HA2 -0.314 3.698 3.960 0.087 0.000 0.257 203 G HA3 -0.314 3.698 3.960 0.087 0.000 0.257 203 G C -0.201 174.650 174.900 -0.082 0.000 0.983 203 G CA 0.705 45.778 45.100 -0.044 0.000 0.676 203 G HN 0.551 nan 8.290 nan 0.000 0.528 204 K N -0.441 119.908 120.400 -0.085 0.000 2.259 204 K HA 0.582 4.955 4.320 0.087 0.000 0.252 204 K C -0.274 176.264 176.600 -0.103 0.000 0.936 204 K CA -1.401 54.834 56.287 -0.086 0.000 0.810 204 K CB 2.135 34.602 32.500 -0.054 0.000 1.143 204 K HN 0.212 nan 8.250 nan 0.000 0.427 205 L N 3.773 124.933 121.223 -0.106 0.000 2.515 205 L HA 0.036 4.429 4.340 0.087 0.000 0.281 205 L C 0.915 177.792 176.870 0.012 0.000 1.131 205 L CA 0.824 55.621 54.840 -0.072 0.000 0.905 205 L CB 0.209 42.229 42.059 -0.066 0.000 1.246 205 L HN 0.434 nan 8.230 nan 0.000 0.463 206 Q N 3.679 123.502 119.800 0.038 0.000 2.392 206 Q HA 0.386 4.778 4.340 0.087 0.000 0.219 206 Q C 0.543 176.725 176.000 0.303 0.000 0.895 206 Q CA 0.620 56.479 55.803 0.094 0.000 0.929 206 Q CB 1.169 29.887 28.738 -0.032 0.000 1.077 206 Q HN 0.775 nan 8.270 nan 0.000 0.532 207 G N 0.214 109.184 108.800 0.283 0.000 2.672 207 G HA2 0.678 4.690 3.960 0.087 0.000 0.292 207 G HA3 0.678 4.690 3.960 0.087 0.000 0.292 207 G C -1.361 173.638 174.900 0.166 0.000 1.375 207 G CA -0.553 44.732 45.100 0.308 0.000 0.890 207 G HN 0.013 nan 8.290 nan 0.000 0.476 208 I N 0.645 121.315 120.570 0.166 0.000 2.498 208 I HA 0.257 4.479 4.170 0.087 0.000 0.290 208 I C -0.007 176.255 176.117 0.242 0.000 1.032 208 I CA -1.093 60.303 61.300 0.160 0.000 1.073 208 I CB 2.440 40.496 38.000 0.092 0.000 1.251 208 I HN 0.156 nan 8.210 nan 0.000 0.426 209 V N 5.013 125.092 119.914 0.275 0.000 2.475 209 V HA -0.031 4.141 4.120 0.087 0.000 0.292 209 V C 0.842 177.010 176.094 0.123 0.000 1.003 209 V CA 0.803 63.242 62.300 0.232 0.000 1.120 209 V CB 0.673 32.634 31.823 0.230 0.000 0.937 209 V HN 0.982 nan 8.190 nan 0.000 0.476 210 S N 5.098 120.767 115.700 -0.052 0.000 3.249 210 S HA 0.340 4.863 4.470 0.087 0.000 0.237 210 S C 0.002 174.690 174.600 0.148 0.000 1.007 210 S CA 0.069 58.356 58.200 0.146 0.000 0.811 210 S CB 0.549 63.816 63.200 0.112 0.000 0.832 210 S HN 0.887 nan 8.310 nan 0.000 0.573 211 W N -0.133 120.991 121.300 -0.293 0.000 2.895 211 W HA 0.614 5.325 4.660 0.085 0.000 0.377 211 W C -0.620 175.712 176.519 -0.312 0.000 1.191 211 W CA -0.467 56.708 57.345 -0.283 0.000 1.179 211 W CB 0.324 29.616 29.460 -0.279 0.000 1.469 211 W HN 0.640 nan 8.180 nan 0.000 0.577 212 G N 0.113 108.962 108.800 0.082 0.000 2.355 212 G HA2 0.375 4.387 3.960 0.087 0.000 0.296 212 G HA3 0.375 4.387 3.960 0.087 0.000 0.296 212 G C -1.951 173.087 174.900 0.229 0.000 1.507 212 G CA -0.406 44.663 45.100 -0.052 0.000 0.823 212 G HN 0.755 nan 8.290 nan 0.000 0.569 213 S N 0.547 116.448 115.700 0.334 0.000 2.400 213 S HA 0.577 5.099 4.470 0.087 0.000 0.295 213 S C 1.299 175.996 174.600 0.162 0.000 1.113 213 S CA 1.510 59.880 58.200 0.283 0.000 1.064 213 S CB -0.336 63.072 63.200 0.348 0.000 0.990 213 S HN 2.567 nan 8.310 nan 0.000 0.502 214 G N 4.021 112.893 108.800 0.119 0.000 2.578 214 G HA2 -0.238 3.774 3.960 0.087 0.000 0.275 214 G HA3 -0.238 3.774 3.960 0.087 0.000 0.275 214 G C -0.275 174.669 174.900 0.074 0.000 1.271 214 G CA -0.001 45.148 45.100 0.083 0.000 0.941 214 G HN 1.248 nan 8.290 nan 0.000 0.564 215 c N -0.740 117.895 118.600 0.057 0.000 2.609 215 c HA 0.847 5.469 4.570 0.087 0.000 0.313 215 c C 1.144 175.263 174.090 0.047 0.000 1.175 215 c CA 0.760 57.119 56.329 0.050 0.000 1.434 215 c CB 0.609 43.140 42.510 0.036 0.000 2.005 215 c HN 2.708 nan 8.230 nan 0.000 0.471 216 A N 1.717 124.571 122.820 0.058 0.000 2.847 216 A HA -0.176 4.196 4.320 0.087 0.000 0.263 216 A C 0.286 177.899 177.584 0.048 0.000 1.391 216 A CA 1.011 53.083 52.037 0.059 0.000 0.866 216 A CB -1.600 17.426 19.000 0.043 0.000 1.057 216 A HN 0.859 nan 8.150 nan 0.000 0.673 217 Q N 0.066 119.894 119.800 0.047 0.000 2.299 217 Q HA 0.299 4.691 4.340 0.087 0.000 0.246 217 Q C 0.427 176.441 176.000 0.024 0.000 0.935 217 Q CA -0.176 55.647 55.803 0.033 0.000 0.887 217 Q CB 0.758 29.517 28.738 0.034 0.000 1.223 217 Q HN 0.602 nan 8.270 nan 0.000 0.439 218 K N 1.707 122.115 120.400 0.014 0.000 2.484 218 K HA -0.124 4.248 4.320 0.087 0.000 0.280 218 K C -0.273 176.314 176.600 -0.022 0.000 1.013 218 K CA 0.613 56.903 56.287 0.006 0.000 1.029 218 K CB 0.005 32.507 32.500 0.003 0.000 0.902 218 K HN 0.669 nan 8.250 nan 0.000 0.481 219 N N 1.803 120.485 118.700 -0.030 0.000 2.753 219 N HA -0.164 4.628 4.740 0.087 0.000 0.251 219 N C -1.218 174.184 175.510 -0.180 0.000 1.097 219 N CA 0.768 53.768 53.050 -0.083 0.000 0.786 219 N CB -0.276 38.162 38.487 -0.082 0.000 1.137 219 N HN 0.490 nan 8.380 nan 0.000 0.566 220 K N -0.027 120.301 120.400 -0.121 0.000 2.842 220 K HA 0.288 4.660 4.320 0.087 0.000 0.176 220 K C -2.526 174.100 176.600 0.042 0.000 1.080 220 K CA -1.249 54.947 56.287 -0.151 0.000 0.954 220 K CB 1.323 33.800 32.500 -0.038 0.000 1.203 220 K HN 0.149 nan 8.250 nan 0.000 0.611 221 P HA 0.076 nan 4.420 nan 0.000 0.274 221 P C 0.438 177.776 177.300 0.063 0.000 1.256 221 P CA -0.209 62.946 63.100 0.092 0.000 0.795 221 P CB 0.768 32.514 31.700 0.077 0.000 1.038 222 G N -0.404 108.403 108.800 0.010 0.000 2.491 222 G HA2 0.398 4.410 3.960 0.087 0.000 0.242 222 G HA3 0.398 4.410 3.960 0.087 0.000 0.242 222 G C -0.545 173.993 174.900 -0.603 0.000 1.266 222 G CA -0.324 44.607 45.100 -0.281 0.000 0.844 222 G HN 0.330 nan 8.290 nan 0.000 0.571 223 V N 2.133 121.361 119.914 -1.143 0.000 2.459 223 V HA 0.468 4.640 4.120 0.087 0.000 0.295 223 V C -0.974 174.322 176.094 -1.330 0.000 1.029 223 V CA -0.690 60.867 62.300 -1.238 0.000 0.874 223 V CB 1.015 31.672 31.823 -1.944 0.000 0.985 223 V HN 0.635 nan 8.190 nan 0.000 0.438 224 Y N 0.735 120.621 120.300 -0.690 0.000 2.462 224 Y HA 0.482 5.083 4.550 0.085 0.000 0.346 224 Y C 0.807 176.404 175.900 -0.506 0.000 0.976 224 Y CA -0.862 56.842 58.100 -0.661 0.000 1.044 224 Y CB 1.913 39.731 38.460 -1.070 0.000 1.230 224 Y HN 0.568 nan 8.280 nan 0.000 0.455 225 T N 2.711 117.223 114.554 -0.069 0.000 2.888 225 T HA 0.033 4.435 4.350 0.087 0.000 0.301 225 T C 0.106 174.917 174.700 0.186 0.000 1.001 225 T CA -0.383 61.749 62.100 0.054 0.000 1.147 225 T CB 0.159 69.043 68.868 0.026 0.000 0.931 225 T HN 0.402 nan 8.240 nan 0.000 0.541 226 K N 3.848 124.453 120.400 0.341 0.000 2.150 226 K HA 0.214 4.586 4.320 0.087 0.000 0.261 226 K C 1.018 177.890 176.600 0.452 0.000 1.127 226 K CA -0.331 56.249 56.287 0.488 0.000 0.989 226 K CB -0.167 32.584 32.500 0.419 0.000 1.475 226 K HN 0.398 nan 8.250 nan 0.000 0.391 227 V N 3.127 123.279 119.914 0.396 0.000 2.469 227 V HA -0.349 3.823 4.120 0.087 0.000 0.251 227 V C 2.334 178.612 176.094 0.307 0.000 1.064 227 V CA 1.875 64.396 62.300 0.367 0.000 1.066 227 V CB -0.994 30.969 31.823 0.234 0.000 0.667 227 V HN 0.997 nan 8.190 nan 0.000 0.461 228 c N 0.496 119.209 118.600 0.187 0.000 2.410 228 c HA -0.102 4.520 4.570 0.087 0.000 0.281 228 c C 2.280 176.396 174.090 0.044 0.000 1.318 228 c CA 0.684 57.069 56.329 0.093 0.000 1.776 228 c CB -1.683 40.849 42.510 0.036 0.000 1.942 228 c HN 0.575 nan 8.230 nan 0.000 0.508 229 N N 0.166 118.858 118.700 -0.013 0.000 2.512 229 N HA 0.016 4.808 4.740 0.087 0.000 0.183 229 N C 0.720 175.968 175.510 -0.437 0.000 1.073 229 N CA 1.038 53.922 53.050 -0.278 0.000 0.911 229 N CB -0.405 37.788 38.487 -0.490 0.000 0.964 229 N HN 0.775 nan 8.380 nan 0.000 0.447 230 Y N -1.205 119.174 120.300 0.132 0.000 2.481 230 Y HA 0.263 4.866 4.550 0.088 0.000 0.247 230 Y C 1.783 177.840 175.900 0.261 0.000 1.151 230 Y CA -0.280 57.963 58.100 0.239 0.000 1.238 230 Y CB 0.258 38.889 38.460 0.285 0.000 1.179 230 Y HN -0.203 nan 8.280 nan 0.000 0.524 231 V N -0.823 119.230 119.914 0.233 0.000 2.343 231 V HA -0.290 3.882 4.120 0.087 0.000 0.247 231 V C 2.149 178.312 176.094 0.115 0.000 1.051 231 V CA 2.413 64.802 62.300 0.148 0.000 1.036 231 V CB -0.612 31.258 31.823 0.080 0.000 0.654 231 V HN 0.358 nan 8.190 nan 0.000 0.451 232 S N -1.380 114.392 115.700 0.120 0.000 2.356 232 S HA -0.266 4.256 4.470 0.087 0.000 0.223 232 S C 1.513 176.191 174.600 0.131 0.000 1.032 232 S CA 1.937 60.193 58.200 0.094 0.000 1.005 232 S CB -0.497 62.755 63.200 0.086 0.000 0.867 232 S HN 0.790 nan 8.310 nan 0.000 0.449 233 W N 2.307 123.641 121.300 0.057 0.000 2.335 233 W HA -0.109 4.602 4.660 0.086 0.000 0.311 233 W C 1.684 178.209 176.519 0.009 0.000 1.213 233 W CA 1.144 58.527 57.345 0.064 0.000 1.274 233 W CB -0.559 29.017 29.460 0.192 0.000 1.148 233 W HN 0.208 nan 8.180 nan 0.000 0.498 234 I N 0.875 121.410 120.570 -0.060 0.000 2.127 234 I HA -0.367 3.855 4.170 0.087 0.000 0.241 234 I C 2.445 178.304 176.117 -0.430 0.000 1.075 234 I CA 1.928 62.993 61.300 -0.392 0.000 1.334 234 I CB -0.663 37.280 38.000 -0.095 0.000 1.040 234 I HN -0.050 nan 8.210 nan 0.000 0.405 235 K N 0.451 120.713 120.400 -0.231 0.000 2.057 235 K HA -0.244 4.128 4.320 0.087 0.000 0.207 235 K C 2.136 178.586 176.600 -0.251 0.000 1.049 235 K CA 1.788 57.944 56.287 -0.218 0.000 0.931 235 K CB -0.201 32.233 32.500 -0.110 0.000 0.714 235 K HN 0.424 nan 8.250 nan 0.000 0.440 236 Q N 0.430 120.097 119.800 -0.221 0.000 2.123 236 Q HA -0.064 4.329 4.340 0.087 0.000 0.199 236 Q C 1.745 177.576 176.000 -0.283 0.000 0.966 236 Q CA 1.941 57.630 55.803 -0.189 0.000 0.845 236 Q CB -0.681 27.999 28.738 -0.098 0.000 0.907 236 Q HN -0.010 nan 8.270 nan 0.000 0.439 237 T N 1.310 115.577 114.554 -0.479 0.000 2.708 237 T HA -0.053 4.349 4.350 0.087 0.000 0.266 237 T C 1.799 176.151 174.700 -0.581 0.000 1.037 237 T CA 1.532 63.288 62.100 -0.573 0.000 1.146 237 T CB -0.305 67.978 68.868 -0.975 0.000 0.865 237 T HN 0.261 nan 8.240 nan 0.000 0.435 238 I N 1.358 121.459 120.570 -0.782 0.000 2.264 238 I HA -0.196 4.026 4.170 0.087 0.000 0.248 238 I C 2.820 178.723 176.117 -0.356 0.000 1.111 238 I CA 1.106 61.865 61.300 -0.902 0.000 1.382 238 I CB -0.417 36.998 38.000 -0.974 0.000 1.060 238 I HN 0.200 nan 8.210 nan 0.000 0.418 239 A N -0.837 121.828 122.820 -0.259 0.000 2.121 239 A HA -0.096 4.276 4.320 0.087 0.000 0.218 239 A C 2.186 179.731 177.584 -0.065 0.000 1.154 239 A CA 1.620 53.584 52.037 -0.123 0.000 0.679 239 A CB -0.239 18.697 19.000 -0.107 0.000 0.795 239 A HN 0.367 nan 8.150 nan 0.000 0.458 240 S N -0.437 115.216 115.700 -0.079 0.000 2.650 240 S HA 0.235 4.757 4.470 0.087 0.000 0.240 240 S C 0.164 174.780 174.600 0.025 0.000 1.007 240 S CA -0.599 57.586 58.200 -0.025 0.000 0.984 240 S CB -0.007 63.169 63.200 -0.039 0.000 0.910 240 S HN 0.579 nan 8.310 nan 0.000 0.509 241 N N 0.000 118.750 118.700 0.083 0.000 1.763 241 N HA 0.000 4.792 4.740 0.087 0.000 0.220 241 N CA 0.000 53.178 53.050 0.213 0.000 0.885 241 N CB 0.000 38.654 38.487 0.278 0.000 1.341 241 N HN 0.000 nan 8.380 nan 0.000 0.667