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 3iti_1_A DATA FIRST_RESID 1 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.105 176.117 -0.020 0.000 1.063 1 I CA 0.000 61.293 61.300 -0.012 0.000 1.566 1 I CB 0.000 37.963 38.000 -0.061 0.000 1.214 2 V N 4.308 124.225 119.914 0.004 0.000 2.407 2 V HA 0.676 4.796 4.120 0.001 0.000 0.278 2 V C 1.155 177.254 176.094 0.009 0.000 1.037 2 V CA 0.553 62.852 62.300 -0.000 0.000 0.900 2 V CB 1.169 32.998 31.823 0.009 0.000 0.983 2 V HN 1.143 nan 8.190 nan 0.000 0.459 3 G N 3.561 112.359 108.800 -0.002 0.000 2.143 3 G HA2 -0.142 3.819 3.960 0.001 0.000 0.248 3 G HA3 -0.142 3.819 3.960 0.001 0.000 0.248 3 G C 0.453 175.365 174.900 0.021 0.000 0.991 3 G CA 0.217 45.314 45.100 -0.005 0.000 0.689 3 G HN 1.278 nan 8.290 nan 0.000 0.522 4 G N -0.703 108.117 108.800 0.033 0.000 2.782 4 G HA2 0.878 4.839 3.960 0.001 0.000 0.201 4 G HA3 0.878 4.839 3.960 0.001 0.000 0.201 4 G C -0.335 174.653 174.900 0.146 0.000 1.374 4 G CA -0.424 44.728 45.100 0.086 0.000 1.039 4 G HN 1.335 nan 8.290 nan 0.000 0.576 5 Y N -3.042 117.236 120.300 -0.037 0.000 2.609 5 Y HA 0.669 5.219 4.550 0.001 0.000 0.342 5 Y C -0.181 175.690 175.900 -0.049 0.000 1.058 5 Y CA -1.289 56.789 58.100 -0.037 0.000 1.055 5 Y CB 0.766 39.207 38.460 -0.031 0.000 1.292 5 Y HN 0.407 nan 8.280 nan 0.000 0.476 6 T N 1.769 116.330 114.554 0.012 0.000 2.817 6 T HA 0.030 4.380 4.350 0.001 0.000 0.295 6 T C 0.835 175.484 174.700 -0.085 0.000 0.958 6 T CA -0.151 61.909 62.100 -0.068 0.000 1.157 6 T CB 0.201 69.073 68.868 0.008 0.000 0.898 6 T HN 0.908 nan 8.240 nan 0.000 0.536 7 c N 2.722 121.180 118.600 -0.236 0.000 2.429 7 c HA 0.294 4.865 4.570 0.001 0.000 0.277 7 c C 1.711 175.789 174.090 -0.021 0.000 1.262 7 c CA 0.454 56.668 56.329 -0.193 0.000 1.733 7 c CB -1.667 40.690 42.510 -0.255 0.000 2.010 7 c HN 1.259 nan 8.230 nan 0.000 0.483 8 G N -0.424 108.358 108.800 -0.029 0.000 3.067 8 G HA2 0.383 4.344 3.960 0.001 0.000 0.686 8 G HA3 0.383 4.344 3.960 0.001 0.000 0.686 8 G C -0.420 174.470 174.900 -0.018 0.000 1.119 8 G CA -0.471 44.628 45.100 -0.002 0.000 0.790 8 G HN 1.059 nan 8.290 nan 0.000 0.605 9 A N 1.928 124.749 122.820 0.001 0.000 2.545 9 A HA 0.519 4.840 4.320 0.001 0.000 0.253 9 A C 1.409 178.993 177.584 -0.000 0.000 1.074 9 A CA 1.254 53.297 52.037 0.010 0.000 0.760 9 A CB -0.523 18.491 19.000 0.024 0.000 1.005 9 A HN 2.177 nan 8.150 nan 0.000 0.506 10 N N 0.276 118.973 118.700 -0.005 0.000 2.708 10 N HA -0.244 4.497 4.740 0.001 0.000 0.251 10 N C 0.858 176.345 175.510 -0.038 0.000 1.123 10 N CA 1.307 54.348 53.050 -0.015 0.000 0.739 10 N CB -1.525 36.966 38.487 0.006 0.000 1.113 10 N HN 0.975 nan 8.380 nan 0.000 0.561 11 T N -4.012 110.511 114.554 -0.051 0.000 3.085 11 T HA 0.139 4.489 4.350 0.001 0.000 0.263 11 T C 0.627 175.267 174.700 -0.100 0.000 1.127 11 T CA 0.591 62.663 62.100 -0.047 0.000 1.103 11 T CB 0.335 69.191 68.868 -0.021 0.000 0.921 11 T HN 0.064 nan 8.240 nan 0.000 0.510 12 V N 3.527 123.318 119.914 -0.204 0.000 2.233 12 V HA 0.308 4.429 4.120 0.001 0.000 0.261 12 V C -1.719 174.059 176.094 -0.527 0.000 1.076 12 V CA -1.607 60.424 62.300 -0.448 0.000 1.001 12 V CB 0.947 32.468 31.823 -0.504 0.000 1.206 12 V HN 0.223 nan 8.190 nan 0.000 0.468 13 P HA -0.072 nan 4.420 nan 0.000 0.237 13 P C 0.952 178.217 177.300 -0.058 0.000 1.178 13 P CA 0.745 63.775 63.100 -0.117 0.000 0.766 13 P CB 0.038 31.739 31.700 0.001 0.000 0.876 14 Y N -1.278 119.047 120.300 0.042 0.000 2.511 14 Y HA 0.338 4.889 4.550 0.001 0.000 0.279 14 Y C 1.157 177.095 175.900 0.063 0.000 1.157 14 Y CA -0.981 57.150 58.100 0.051 0.000 1.300 14 Y CB -1.273 37.212 38.460 0.043 0.000 1.052 14 Y HN -0.154 nan 8.280 nan 0.000 0.529 15 Q N 2.819 122.482 119.800 -0.228 0.000 2.297 15 Q HA 0.376 4.717 4.340 0.001 0.000 0.267 15 Q C -0.457 175.627 176.000 0.140 0.000 1.006 15 Q CA -0.399 55.376 55.803 -0.047 0.000 0.896 15 Q CB 1.165 29.767 28.738 -0.226 0.000 1.186 15 Q HN 0.361 nan 8.270 nan 0.000 0.392 16 V N 1.429 121.466 119.914 0.205 0.000 2.815 16 V HA 0.786 4.907 4.120 0.001 0.000 0.314 16 V C -0.610 175.662 176.094 0.296 0.000 1.064 16 V CA -0.684 61.743 62.300 0.212 0.000 0.952 16 V CB 2.037 33.931 31.823 0.118 0.000 1.020 16 V HN 0.755 nan 8.190 nan 0.000 0.439 17 S N 3.899 119.686 115.700 0.146 0.000 2.462 17 S HA 0.680 5.150 4.470 0.001 0.000 0.294 17 S C -0.571 173.933 174.600 -0.161 0.000 1.144 17 S CA -0.742 57.468 58.200 0.017 0.000 1.088 17 S CB 0.349 63.371 63.200 -0.295 0.000 1.009 17 S HN 0.768 nan 8.310 nan 0.000 0.484 18 L N 5.195 126.196 121.223 -0.371 0.000 2.275 18 L HA 0.525 4.865 4.340 0.001 0.000 0.288 18 L C 0.333 176.821 176.870 -0.637 0.000 1.046 18 L CA -0.674 53.828 54.840 -0.564 0.000 0.805 18 L CB 0.960 42.486 42.059 -0.889 0.000 1.193 18 L HN 0.623 nan 8.230 nan 0.000 0.426 19 N N 1.532 120.068 118.700 -0.273 0.000 2.346 19 N HA 0.241 4.982 4.740 0.001 0.000 0.289 19 N C -0.604 174.855 175.510 -0.085 0.000 1.027 19 N CA -0.279 52.657 53.050 -0.190 0.000 0.864 19 N CB 2.200 40.516 38.487 -0.285 0.000 1.370 19 N HN 0.586 nan 8.380 nan 0.000 0.481 20 S N 1.495 117.055 115.700 -0.233 0.000 2.499 20 S HA 0.431 4.902 4.470 0.001 0.000 0.238 20 S C 0.972 175.321 174.600 -0.420 0.000 1.205 20 S CA 0.150 58.119 58.200 -0.384 0.000 1.203 20 S CB -0.102 62.718 63.200 -0.633 0.000 0.954 20 S HN 0.933 nan 8.310 nan 0.000 0.484 21 G N 0.758 109.406 108.800 -0.254 0.000 2.234 21 G HA2 -0.199 3.761 3.960 0.001 0.000 0.235 21 G HA3 -0.199 3.761 3.960 0.001 0.000 0.235 21 G C -0.189 174.748 174.900 0.062 0.000 0.997 21 G CA 0.292 45.348 45.100 -0.074 0.000 0.623 21 G HN 1.338 nan 8.290 nan 0.000 0.514 22 Y N -2.345 117.937 120.300 -0.031 0.000 2.624 22 Y HA 0.719 5.269 4.550 0.001 0.000 0.334 22 Y C -0.255 175.663 175.900 0.030 0.000 1.155 22 Y CA -1.396 56.693 58.100 -0.018 0.000 1.046 22 Y CB 0.265 38.712 38.460 -0.022 0.000 1.316 22 Y HN 0.377 nan 8.280 nan 0.000 0.457 23 H N 2.491 121.569 119.070 0.012 0.000 3.004 23 H HA 0.188 4.745 4.556 0.001 0.000 0.316 23 H C -0.078 175.340 175.328 0.151 0.000 1.014 23 H CA 0.725 56.730 56.048 -0.071 0.000 1.454 23 H CB 0.440 30.110 29.762 -0.152 0.000 1.472 23 H HN 0.682 nan 8.280 nan 0.000 0.571 24 F N 1.097 120.677 119.950 -0.617 0.000 2.876 24 F HA 0.431 4.958 4.527 0.001 0.000 0.344 24 F C -0.507 175.070 175.800 -0.370 0.000 1.029 24 F CA -0.674 57.135 58.000 -0.318 0.000 1.154 24 F CB 0.087 38.984 39.000 -0.171 0.000 1.040 24 F HN 0.459 nan 8.300 nan 0.000 0.576 25 c N 0.646 118.559 118.600 -1.144 0.000 3.312 25 c HA 0.743 5.313 4.570 0.001 0.000 0.332 25 c C 0.662 174.511 174.090 -0.402 0.000 1.340 25 c CA -0.600 55.383 56.329 -0.578 0.000 1.265 25 c CB 1.130 43.343 42.510 -0.495 0.000 1.563 25 c HN 0.699 nan 8.230 nan 0.000 0.471 26 G N 0.006 108.794 108.800 -0.020 0.000 2.535 26 G HA2 0.783 4.743 3.960 0.001 0.000 0.303 26 G HA3 0.783 4.743 3.960 0.001 0.000 0.303 26 G C -0.156 174.757 174.900 0.021 0.000 1.237 26 G CA 0.294 45.468 45.100 0.123 0.000 0.986 26 G HN 1.419 nan 8.290 nan 0.000 0.494 27 G N -1.923 106.930 108.800 0.087 0.000 2.600 27 G HA2 0.532 4.492 3.960 0.001 0.000 0.293 27 G HA3 0.532 4.492 3.960 0.001 0.000 0.293 27 G C -1.403 173.583 174.900 0.143 0.000 1.408 27 G CA -0.308 44.842 45.100 0.084 0.000 0.782 27 G HN 0.875 nan 8.290 nan 0.000 0.482 28 S N -0.582 115.207 115.700 0.150 0.000 2.594 28 S HA 0.489 4.959 4.470 0.001 0.000 0.296 28 S C -0.888 173.816 174.600 0.174 0.000 1.124 28 S CA -0.467 57.855 58.200 0.203 0.000 1.011 28 S CB 1.695 65.001 63.200 0.177 0.000 1.016 28 S HN 0.706 nan 8.310 nan 0.000 0.485 29 L N 4.862 126.205 121.223 0.201 0.000 2.369 29 L HA 0.427 4.767 4.340 0.001 0.000 0.279 29 L C 0.584 177.540 176.870 0.143 0.000 1.108 29 L CA 0.267 55.207 54.840 0.166 0.000 0.852 29 L CB 0.093 42.248 42.059 0.160 0.000 1.169 29 L HN 0.814 nan 8.230 nan 0.000 0.452 30 I N 1.120 121.771 120.570 0.135 0.000 4.070 30 I HA 0.429 4.600 4.170 0.001 0.000 0.328 30 I C 0.071 176.246 176.117 0.097 0.000 1.298 30 I CA -0.147 61.209 61.300 0.093 0.000 1.173 30 I CB -0.028 38.014 38.000 0.071 0.000 1.051 30 I HN 0.665 nan 8.210 nan 0.000 0.409 31 N N 0.051 118.835 118.700 0.141 0.000 3.308 31 N HA 0.093 4.834 4.740 0.001 0.000 0.276 31 N C 0.361 175.952 175.510 0.134 0.000 1.533 31 N CA -0.034 53.094 53.050 0.131 0.000 0.878 31 N CB 0.482 39.052 38.487 0.138 0.000 1.566 31 N HN -0.087 nan 8.380 nan 0.000 0.546 32 S N -1.499 114.264 115.700 0.106 0.000 2.507 32 S HA -0.083 4.388 4.470 0.001 0.000 0.235 32 S C 0.675 175.301 174.600 0.042 0.000 0.988 32 S CA 1.006 59.248 58.200 0.069 0.000 0.944 32 S CB -0.478 62.751 63.200 0.048 0.000 0.762 32 S HN 0.629 nan 8.310 nan 0.000 0.526 33 Q N -1.051 118.787 119.800 0.063 0.000 2.149 33 Q HA 0.312 4.653 4.340 0.001 0.000 0.221 33 Q C -1.320 174.481 176.000 -0.331 0.000 0.807 33 Q CA -0.269 55.454 55.803 -0.133 0.000 1.000 33 Q CB 0.669 29.294 28.738 -0.189 0.000 1.157 33 Q HN 0.612 nan 8.270 nan 0.000 0.487 34 W N 0.182 121.485 121.300 0.004 0.000 2.998 34 W HA 0.539 5.199 4.660 0.001 0.000 0.335 34 W C -0.947 175.580 176.519 0.014 0.000 1.110 34 W CA -0.672 56.672 57.345 -0.002 0.000 1.230 34 W CB 1.490 30.936 29.460 -0.023 0.000 1.405 34 W HN -0.348 nan 8.180 nan 0.000 0.493 35 V N 3.492 123.566 119.914 0.267 0.000 2.555 35 V HA 0.495 4.616 4.120 0.001 0.000 0.302 35 V C -0.467 175.743 176.094 0.195 0.000 1.038 35 V CA -1.100 61.311 62.300 0.185 0.000 0.887 35 V CB 1.694 33.582 31.823 0.110 0.000 0.991 35 V HN 0.287 nan 8.190 nan 0.000 0.434 36 V N 3.870 123.876 119.914 0.152 0.000 2.439 36 V HA 0.643 4.764 4.120 0.001 0.000 0.282 36 V C 0.284 176.440 176.094 0.103 0.000 1.039 36 V CA 0.319 62.699 62.300 0.133 0.000 0.913 36 V CB 1.500 33.394 31.823 0.118 0.000 0.983 36 V HN 0.973 nan 8.190 nan 0.000 0.460 37 S N 3.060 118.810 115.700 0.084 0.000 2.911 37 S HA 0.872 5.343 4.470 0.001 0.000 0.319 37 S C -0.455 174.141 174.600 -0.006 0.000 1.154 37 S CA 0.017 58.236 58.200 0.031 0.000 0.857 37 S CB 1.739 64.940 63.200 0.001 0.000 1.279 37 S HN 1.050 nan 8.310 nan 0.000 0.593 38 A N 0.666 123.437 122.820 -0.082 0.000 2.331 38 A HA 0.708 5.028 4.320 0.001 0.000 0.283 38 A C 1.186 178.642 177.584 -0.213 0.000 1.142 38 A CA 0.182 52.126 52.037 -0.154 0.000 0.812 38 A CB 0.281 19.113 19.000 -0.280 0.000 1.074 38 A HN 1.284 nan 8.150 nan 0.000 0.497 39 A N 1.303 123.935 122.820 -0.313 0.000 1.978 39 A HA -0.179 4.141 4.320 0.001 0.000 0.220 39 A C 1.772 179.121 177.584 -0.393 0.000 1.170 39 A CA 1.831 53.555 52.037 -0.522 0.000 0.636 39 A CB -0.983 17.270 19.000 -1.245 0.000 0.810 39 A HN 1.096 nan 8.150 nan 0.000 0.448 40 H N -2.154 116.772 119.070 -0.241 0.000 2.546 40 H HA -0.022 4.535 4.556 0.001 0.000 0.277 40 H C 1.406 176.795 175.328 0.102 0.000 1.004 40 H CA 1.262 57.335 56.048 0.042 0.000 1.231 40 H CB -0.626 29.221 29.762 0.142 0.000 1.382 40 H HN 0.404 nan 8.280 nan 0.000 0.580 41 c N 1.265 119.726 118.600 -0.231 0.000 2.576 41 c HA 0.033 4.604 4.570 0.001 0.000 0.267 41 c C 0.889 175.059 174.090 0.133 0.000 1.364 41 c CA -0.652 55.668 56.329 -0.014 0.000 1.723 41 c CB -2.244 40.214 42.510 -0.087 0.000 1.778 41 c HN 0.589 nan 8.230 nan 0.000 0.572 42 Y N 4.249 124.553 120.300 0.007 0.000 2.895 42 Y HA 0.228 4.779 4.550 0.001 0.000 0.334 42 Y C 0.456 176.347 175.900 -0.014 0.000 1.261 42 Y CA 0.529 58.638 58.100 0.016 0.000 1.560 42 Y CB -0.052 38.410 38.460 0.003 0.000 1.253 42 Y HN 0.520 nan 8.280 nan 0.000 0.582 43 K N 2.772 122.546 120.400 -1.044 0.000 2.615 43 K HA 0.768 5.089 4.320 0.001 0.000 0.291 43 K C -1.090 174.973 176.600 -0.895 0.000 1.017 43 K CA -0.488 55.020 56.287 -1.299 0.000 0.882 43 K CB 0.407 32.444 32.500 -0.771 0.000 1.522 43 K HN 0.695 nan 8.250 nan 0.000 0.412 44 S N -0.291 115.061 115.700 -0.579 0.000 2.593 44 S HA 0.496 4.967 4.470 0.001 0.000 0.269 44 S C 1.072 175.544 174.600 -0.214 0.000 1.334 44 S CA 0.160 58.218 58.200 -0.237 0.000 1.015 44 S CB -0.287 62.848 63.200 -0.109 0.000 0.912 44 S HN 1.711 nan 8.310 nan 0.000 0.541 45 G N 0.323 109.048 108.800 -0.125 0.000 2.256 45 G HA2 -0.138 3.822 3.960 0.001 0.000 0.272 45 G HA3 -0.138 3.822 3.960 0.001 0.000 0.272 45 G C -0.094 174.738 174.900 -0.113 0.000 1.076 45 G CA 0.116 45.148 45.100 -0.113 0.000 0.882 45 G HN 0.799 nan 8.290 nan 0.000 0.497 46 I N 0.143 120.670 120.570 -0.071 0.000 2.365 46 I HA 0.325 4.495 4.170 0.001 0.000 0.291 46 I C 0.633 176.723 176.117 -0.045 0.000 1.004 46 I CA -0.332 60.959 61.300 -0.016 0.000 1.311 46 I CB 1.606 39.633 38.000 0.045 0.000 1.401 46 I HN 0.299 nan 8.210 nan 0.000 0.491 47 Q N 5.706 125.464 119.800 -0.070 0.000 2.322 47 Q HA 0.448 4.789 4.340 0.001 0.000 0.265 47 Q C -1.454 174.474 176.000 -0.120 0.000 0.985 47 Q CA -0.708 55.035 55.803 -0.098 0.000 0.849 47 Q CB 2.113 30.764 28.738 -0.145 0.000 1.274 47 Q HN 0.483 nan 8.270 nan 0.000 0.449 48 V N 4.963 124.831 119.914 -0.078 0.000 2.461 48 V HA 0.378 4.498 4.120 0.001 0.000 0.275 48 V C -0.076 175.998 176.094 -0.034 0.000 1.047 48 V CA -0.235 62.029 62.300 -0.060 0.000 0.955 48 V CB 1.177 32.987 31.823 -0.022 0.000 0.988 48 V HN 0.725 nan 8.190 nan 0.000 0.471 49 R N 5.144 125.614 120.500 -0.051 0.000 2.337 49 R HA 0.615 4.956 4.340 0.001 0.000 0.319 49 R C -1.399 174.966 176.300 0.109 0.000 0.954 49 R CA -0.635 55.486 56.100 0.036 0.000 0.840 49 R CB 1.361 31.544 30.300 -0.196 0.000 1.164 49 R HN 0.498 nan 8.270 nan 0.000 0.472 50 L N 0.394 121.718 121.223 0.169 0.000 2.334 50 L HA 0.546 4.887 4.340 0.001 0.000 0.270 50 L C 1.335 178.284 176.870 0.131 0.000 1.018 50 L CA -0.093 54.826 54.840 0.132 0.000 0.811 50 L CB 1.538 43.657 42.059 0.100 0.000 1.271 50 L HN 0.833 nan 8.230 nan 0.000 0.443 51 G N -0.353 108.513 108.800 0.109 0.000 2.179 51 G HA2 -0.206 3.754 3.960 0.001 0.000 0.257 51 G HA3 -0.206 3.754 3.960 0.001 0.000 0.257 51 G C 0.154 175.121 174.900 0.112 0.000 1.010 51 G CA -0.196 44.955 45.100 0.085 0.000 0.736 51 G HN 0.503 nan 8.290 nan 0.000 0.513 52 E N -0.425 119.882 120.200 0.177 0.000 2.301 52 E HA 0.416 4.767 4.350 0.001 0.000 0.275 52 E C 0.713 177.498 176.600 0.307 0.000 1.030 52 E CA -0.092 56.430 56.400 0.204 0.000 0.852 52 E CB 1.700 31.465 29.700 0.109 0.000 1.060 52 E HN 0.310 nan 8.360 nan 0.000 0.401 53 D N 0.797 121.344 120.400 0.246 0.000 3.137 53 D HA -0.063 4.577 4.640 0.001 0.000 0.236 53 D C -0.025 176.475 176.300 0.333 0.000 1.557 53 D CA -0.086 54.084 54.000 0.284 0.000 1.305 53 D CB 0.241 41.122 40.800 0.135 0.000 1.065 53 D HN 0.231 nan 8.370 nan 0.000 0.290 54 N N 1.189 119.993 118.700 0.173 0.000 2.405 54 N HA 0.051 4.791 4.740 0.001 0.000 0.260 54 N C 1.163 176.679 175.510 0.010 0.000 1.152 54 N CA -0.001 53.118 53.050 0.115 0.000 0.948 54 N CB 0.532 39.063 38.487 0.073 0.000 1.111 54 N HN 0.426 nan 8.380 nan 0.000 0.485 55 I N 0.325 120.812 120.570 -0.140 0.000 3.291 55 I HA 0.075 4.246 4.170 0.001 0.000 0.279 55 I C 0.654 176.679 176.117 -0.154 0.000 1.294 55 I CA 0.503 61.611 61.300 -0.319 0.000 1.428 55 I CB -0.065 37.477 38.000 -0.763 0.000 1.070 55 I HN 0.199 nan 8.210 nan 0.000 0.478 56 N N 0.752 119.411 118.700 -0.069 0.000 2.205 56 N HA 0.261 5.001 4.740 0.001 0.000 0.201 56 N C -0.483 175.031 175.510 0.007 0.000 1.128 56 N CA 0.273 53.307 53.050 -0.027 0.000 0.867 56 N CB 1.600 40.079 38.487 -0.013 0.000 0.996 56 N HN 0.159 nan 8.380 nan 0.000 0.503 57 V N 1.147 121.073 119.914 0.019 0.000 2.623 57 V HA 0.303 4.424 4.120 0.001 0.000 0.304 57 V C -0.039 176.080 176.094 0.041 0.000 1.054 57 V CA -0.900 61.417 62.300 0.030 0.000 0.882 57 V CB 2.584 34.423 31.823 0.026 0.000 1.002 57 V HN -0.290 nan 8.190 nan 0.000 0.424 58 V N 4.397 124.335 119.914 0.040 0.000 2.421 58 V HA 0.156 4.277 4.120 0.001 0.000 0.271 58 V C 1.024 177.117 176.094 -0.002 0.000 1.031 58 V CA 0.412 62.723 62.300 0.018 0.000 1.032 58 V CB 0.660 32.479 31.823 -0.008 0.000 1.009 58 V HN 1.020 nan 8.190 nan 0.000 0.477 59 E N 3.222 123.420 120.200 -0.003 0.000 2.460 59 E HA 0.277 4.627 4.350 0.001 0.000 0.200 59 E C 1.595 178.185 176.600 -0.016 0.000 1.011 59 E CA 0.627 57.027 56.400 -0.000 0.000 0.912 59 E CB 0.777 30.488 29.700 0.019 0.000 0.953 59 E HN 1.041 nan 8.360 nan 0.000 0.494 60 G N 1.277 110.052 108.800 -0.040 0.000 2.229 60 G HA2 -0.171 3.790 3.960 0.001 0.000 0.189 60 G HA3 -0.171 3.790 3.960 0.001 0.000 0.189 60 G C 0.579 175.446 174.900 -0.054 0.000 1.000 60 G CA -0.124 44.946 45.100 -0.051 0.000 0.663 60 G HN 0.132 nan 8.290 nan 0.000 0.493 61 N N 0.788 119.463 118.700 -0.042 0.000 2.187 61 N HA 0.198 4.938 4.740 0.001 0.000 0.212 61 N C 0.074 175.559 175.510 -0.043 0.000 1.152 61 N CA 0.162 53.193 53.050 -0.033 0.000 0.872 61 N CB 0.792 39.276 38.487 -0.004 0.000 1.025 61 N HN 0.538 nan 8.380 nan 0.000 0.514 62 E N 1.013 121.156 120.200 -0.095 0.000 2.373 62 E HA 0.204 4.555 4.350 0.001 0.000 0.263 62 E C -0.169 176.322 176.600 -0.181 0.000 1.073 62 E CA 0.263 56.590 56.400 -0.121 0.000 0.894 62 E CB 0.887 30.421 29.700 -0.277 0.000 1.008 62 E HN 0.052 nan 8.360 nan 0.000 0.420 63 Q N 1.389 121.151 119.800 -0.064 0.000 2.292 63 Q HA 0.396 4.736 4.340 0.001 0.000 0.270 63 Q C -1.287 174.823 176.000 0.184 0.000 1.024 63 Q CA -0.650 55.130 55.803 -0.039 0.000 0.768 63 Q CB 1.313 30.056 28.738 0.009 0.000 1.250 63 Q HN 0.352 nan 8.270 nan 0.000 0.447 64 F N 3.336 123.270 119.950 -0.027 0.000 2.388 64 F HA 0.553 5.080 4.527 0.001 0.000 0.358 64 F C -0.045 175.734 175.800 -0.036 0.000 1.122 64 F CA -1.291 56.688 58.000 -0.036 0.000 1.056 64 F CB 0.675 39.652 39.000 -0.039 0.000 1.155 64 F HN 0.331 nan 8.300 nan 0.000 0.461 65 I N 2.099 122.748 120.570 0.132 0.000 2.478 65 I HA 0.261 4.432 4.170 0.001 0.000 0.287 65 I C -0.091 176.028 176.117 0.003 0.000 1.042 65 I CA -0.598 60.730 61.300 0.046 0.000 1.067 65 I CB 2.046 40.056 38.000 0.017 0.000 1.233 65 I HN 0.333 nan 8.210 nan 0.000 0.431 66 S N 3.763 119.456 115.700 -0.012 0.000 2.572 66 S HA 0.394 4.865 4.470 0.001 0.000 0.279 66 S C 0.432 175.000 174.600 -0.053 0.000 1.341 66 S CA -0.650 57.529 58.200 -0.035 0.000 1.043 66 S CB 1.088 64.269 63.200 -0.032 0.000 0.887 66 S HN 0.702 nan 8.310 nan 0.000 0.516 67 A N 2.029 124.816 122.820 -0.056 0.000 2.450 67 A HA 0.366 4.687 4.320 0.001 0.000 0.255 67 A C 1.305 178.847 177.584 -0.070 0.000 1.096 67 A CA -0.207 51.788 52.037 -0.070 0.000 0.778 67 A CB 0.064 19.039 19.000 -0.042 0.000 1.031 67 A HN 0.917 nan 8.150 nan 0.000 0.494 68 S N 1.523 117.162 115.700 -0.103 0.000 2.439 68 S HA 0.152 4.623 4.470 0.001 0.000 0.224 68 S C 0.613 175.179 174.600 -0.056 0.000 1.029 68 S CA 0.796 58.946 58.200 -0.083 0.000 0.946 68 S CB -0.006 63.127 63.200 -0.111 0.000 0.797 68 S HN 0.745 nan 8.310 nan 0.000 0.504 69 K N 0.426 120.787 120.400 -0.064 0.000 2.543 69 K HA 0.493 4.813 4.320 0.001 0.000 0.255 69 K C -1.796 174.829 176.600 0.043 0.000 0.934 69 K CA -0.296 55.989 56.287 -0.002 0.000 0.810 69 K CB 2.114 34.614 32.500 0.000 0.000 1.315 69 K HN 0.119 nan 8.250 nan 0.000 0.433 70 S N 3.275 119.042 115.700 0.112 0.000 2.482 70 S HA 0.599 5.070 4.470 0.001 0.000 0.303 70 S C -0.627 174.079 174.600 0.176 0.000 1.091 70 S CA -0.676 57.626 58.200 0.171 0.000 1.057 70 S CB 0.810 64.155 63.200 0.242 0.000 1.031 70 S HN 0.449 nan 8.310 nan 0.000 0.485 71 I N 2.805 123.503 120.570 0.214 0.000 2.448 71 I HA 0.298 4.469 4.170 0.001 0.000 0.281 71 I C -0.653 175.627 176.117 0.271 0.000 1.027 71 I CA -0.704 60.729 61.300 0.223 0.000 1.111 71 I CB 1.530 39.678 38.000 0.246 0.000 1.236 71 I HN 0.249 nan 8.210 nan 0.000 0.452 72 V N 5.135 125.141 119.914 0.154 0.000 2.686 72 V HA 0.076 4.196 4.120 0.001 0.000 0.295 72 V C 0.745 176.910 176.094 0.118 0.000 1.055 72 V CA -0.355 61.999 62.300 0.092 0.000 1.050 72 V CB 0.903 32.706 31.823 -0.033 0.000 0.984 72 V HN 0.607 nan 8.190 nan 0.000 0.482 73 H N 8.029 127.023 119.070 -0.126 0.000 3.064 73 H HA 0.011 4.568 4.556 0.001 0.000 0.329 73 H C -1.459 173.755 175.328 -0.190 0.000 1.020 73 H CA -0.915 54.852 56.048 -0.468 0.000 1.402 73 H CB 1.563 30.903 29.762 -0.703 0.000 1.379 73 H HN 0.411 nan 8.280 nan 0.000 0.594 74 P HA -0.079 nan 4.420 nan 0.000 0.222 74 P C 0.578 177.880 177.300 0.004 0.000 1.147 74 P CA 0.874 63.870 63.100 -0.173 0.000 0.790 74 P CB 0.456 32.019 31.700 -0.228 0.000 0.780 75 S N -1.864 113.965 115.700 0.214 0.000 2.602 75 S HA 0.109 4.580 4.470 0.001 0.000 0.240 75 S C 0.118 174.823 174.600 0.176 0.000 0.992 75 S CA -0.598 57.719 58.200 0.195 0.000 0.971 75 S CB -0.726 62.596 63.200 0.204 0.000 0.855 75 S HN 0.078 nan 8.310 nan 0.000 0.481 76 Y N 4.027 124.365 120.300 0.062 0.000 2.721 76 Y HA 0.214 4.765 4.550 0.001 0.000 0.329 76 Y C 0.122 176.010 175.900 -0.020 0.000 1.211 76 Y CA -0.394 57.699 58.100 -0.012 0.000 1.512 76 Y CB 0.161 38.614 38.460 -0.010 0.000 1.249 76 Y HN 0.095 nan 8.280 nan 0.000 0.549 77 N N 3.707 122.081 118.700 -0.543 0.000 2.479 77 N HA 0.078 4.818 4.740 0.001 0.000 0.261 77 N C 0.250 175.215 175.510 -0.909 0.000 0.979 77 N CA 0.229 52.922 53.050 -0.596 0.000 0.930 77 N CB 1.308 39.625 38.487 -0.283 0.000 1.172 77 N HN 0.742 nan 8.380 nan 0.000 0.499 78 S N 3.134 118.246 115.700 -0.980 0.000 2.474 78 S HA -0.060 4.410 4.470 0.001 0.000 0.235 78 S C 1.170 175.580 174.600 -0.317 0.000 0.997 78 S CA 0.517 58.347 58.200 -0.616 0.000 0.949 78 S CB 0.008 63.056 63.200 -0.254 0.000 0.766 78 S HN 0.508 nan 8.310 nan 0.000 0.517 79 N N 2.161 120.684 118.700 -0.295 0.000 2.135 79 N HA -0.039 4.701 4.740 0.001 0.000 0.186 79 N C 1.954 177.295 175.510 -0.281 0.000 1.027 79 N CA 2.058 54.969 53.050 -0.232 0.000 0.849 79 N CB -0.815 37.563 38.487 -0.182 0.000 1.002 79 N HN 0.813 nan 8.380 nan 0.000 0.425 80 T N -1.621 112.760 114.554 -0.289 0.000 3.037 80 T HA 0.265 4.616 4.350 0.001 0.000 0.251 80 T C 1.075 175.552 174.700 -0.372 0.000 1.079 80 T CA -0.079 61.835 62.100 -0.310 0.000 1.067 80 T CB 0.065 68.815 68.868 -0.198 0.000 0.948 80 T HN 0.177 nan 8.240 nan 0.000 0.496 81 L N -0.092 120.952 121.223 -0.297 0.000 4.429 81 L HA -0.176 4.164 4.340 0.001 0.000 0.422 81 L C 0.157 177.046 176.870 0.031 0.000 1.149 81 L CA 0.132 54.907 54.840 -0.109 0.000 0.972 81 L CB -2.464 39.453 42.059 -0.237 0.000 2.059 81 L HN 0.355 nan 8.230 nan 0.000 0.870 82 N N 2.291 120.969 118.700 -0.036 0.000 2.454 82 N HA 0.088 4.828 4.740 0.001 0.000 0.260 82 N C 0.705 176.258 175.510 0.072 0.000 1.218 82 N CA 0.774 53.842 53.050 0.029 0.000 0.904 82 N CB 0.232 38.712 38.487 -0.011 0.000 1.065 82 N HN 0.265 nan 8.380 nan 0.000 0.462 83 N N 1.090 119.830 118.700 0.066 0.000 2.780 83 N HA -0.213 4.528 4.740 0.001 0.000 0.247 83 N C -1.301 174.162 175.510 -0.078 0.000 1.076 83 N CA 0.388 53.374 53.050 -0.107 0.000 0.688 83 N CB -1.183 37.157 38.487 -0.246 0.000 0.957 83 N HN 0.650 nan 8.380 nan 0.000 0.551 84 D N 1.374 121.776 120.400 0.003 0.000 2.608 84 D HA 0.417 5.058 4.640 0.001 0.000 0.224 84 D C 0.031 176.225 176.300 -0.176 0.000 1.123 84 D CA 0.053 54.053 54.000 -0.001 0.000 1.030 84 D CB -0.223 40.693 40.800 0.193 0.000 1.093 84 D HN 0.517 nan 8.370 nan 0.000 0.497 85 I N 1.516 121.907 120.570 -0.298 0.000 2.827 85 I HA 0.442 4.613 4.170 0.001 0.000 0.298 85 I C -1.777 174.298 176.117 -0.070 0.000 1.235 85 I CA -0.917 60.255 61.300 -0.213 0.000 1.021 85 I CB 1.884 39.651 38.000 -0.389 0.000 1.259 85 I HN 0.082 nan 8.210 nan 0.000 0.427 86 M N 7.168 126.819 119.600 0.084 0.000 2.484 86 M HA 0.544 5.024 4.480 0.001 0.000 0.289 86 M C -2.127 174.333 176.300 0.267 0.000 1.206 86 M CA -0.643 54.781 55.300 0.206 0.000 0.892 86 M CB 2.315 34.976 32.600 0.101 0.000 1.712 86 M HN 0.488 nan 8.290 nan 0.000 0.462 87 L N 4.720 126.130 121.223 0.312 0.000 2.317 87 L HA 0.616 4.957 4.340 0.001 0.000 0.281 87 L C -1.059 176.006 176.870 0.325 0.000 1.024 87 L CA -0.633 54.376 54.840 0.282 0.000 0.810 87 L CB 1.847 43.992 42.059 0.143 0.000 1.240 87 L HN 0.636 nan 8.230 nan 0.000 0.427 88 I N 2.935 123.689 120.570 0.307 0.000 2.418 88 I HA 0.311 4.482 4.170 0.001 0.000 0.287 88 I C -0.317 175.774 176.117 -0.044 0.000 1.008 88 I CA -0.640 60.745 61.300 0.141 0.000 1.104 88 I CB 1.896 39.945 38.000 0.081 0.000 1.264 88 I HN 0.484 nan 8.210 nan 0.000 0.438 89 K N 7.169 127.340 120.400 -0.382 0.000 2.201 89 K HA 0.559 4.879 4.320 0.001 0.000 0.278 89 K C -0.933 175.372 176.600 -0.493 0.000 1.027 89 K CA -0.438 55.270 56.287 -0.965 0.000 0.909 89 K CB 0.900 32.657 32.500 -1.240 0.000 1.062 89 K HN 0.547 nan 8.250 nan 0.000 0.465 90 L N 4.141 125.095 121.223 -0.448 0.000 2.371 90 L HA 0.224 4.564 4.340 0.001 0.000 0.272 90 L C 1.784 178.526 176.870 -0.214 0.000 1.124 90 L CA -0.229 54.466 54.840 -0.241 0.000 0.816 90 L CB 0.952 42.910 42.059 -0.168 0.000 1.129 90 L HN 0.886 nan 8.230 nan 0.000 0.448 91 K N 1.810 122.130 120.400 -0.134 0.000 2.209 91 K HA -0.045 4.275 4.320 0.001 0.000 0.204 91 K C 0.890 177.438 176.600 -0.086 0.000 1.048 91 K CA 1.504 57.730 56.287 -0.102 0.000 0.940 91 K CB -0.433 32.028 32.500 -0.066 0.000 0.729 91 K HN 0.814 nan 8.250 nan 0.000 0.451 92 S N -2.321 113.332 115.700 -0.078 0.000 2.588 92 S HA 0.722 5.193 4.470 0.001 0.000 0.275 92 S C -0.261 174.305 174.600 -0.057 0.000 1.130 92 S CA -0.471 57.694 58.200 -0.058 0.000 0.855 92 S CB 1.729 64.908 63.200 -0.034 0.000 1.116 92 S HN 0.846 nan 8.310 nan 0.000 0.472 93 A N 1.314 124.110 122.820 -0.041 0.000 2.477 93 A HA 0.668 4.988 4.320 0.001 0.000 0.246 93 A C 0.800 178.377 177.584 -0.011 0.000 1.078 93 A CA -0.047 51.974 52.037 -0.026 0.000 0.770 93 A CB -0.633 18.362 19.000 -0.009 0.000 1.011 93 A HN 1.691 nan 8.150 nan 0.000 0.494 94 A N 2.402 125.221 122.820 -0.000 0.000 2.445 94 A HA 0.466 4.787 4.320 0.001 0.000 0.242 94 A C 0.838 178.431 177.584 0.016 0.000 1.075 94 A CA 0.460 52.505 52.037 0.013 0.000 0.777 94 A CB 0.047 19.064 19.000 0.029 0.000 1.013 94 A HN 1.417 nan 8.150 nan 0.000 0.493 95 S N 2.101 117.808 115.700 0.012 0.000 2.416 95 S HA 0.460 4.931 4.470 0.001 0.000 0.287 95 S C -0.216 174.395 174.600 0.020 0.000 1.139 95 S CA -0.560 57.647 58.200 0.012 0.000 1.058 95 S CB -0.754 62.448 63.200 0.003 0.000 0.967 95 S HN 0.482 nan 8.310 nan 0.000 0.495 96 L N 5.599 126.837 121.223 0.025 0.000 2.326 96 L HA 0.522 4.863 4.340 0.001 0.000 0.278 96 L C 0.312 177.198 176.870 0.027 0.000 1.092 96 L CA -0.571 54.288 54.840 0.033 0.000 0.810 96 L CB 0.576 42.659 42.059 0.040 0.000 1.153 96 L HN 0.843 nan 8.230 nan 0.000 0.439 97 N N 0.208 118.926 118.700 0.029 0.000 3.364 97 N HA 0.302 5.042 4.740 0.001 0.000 0.294 97 N C 0.305 175.831 175.510 0.028 0.000 1.562 97 N CA -0.180 52.885 53.050 0.023 0.000 0.862 97 N CB 0.501 38.997 38.487 0.015 0.000 1.691 97 N HN 0.358 nan 8.380 nan 0.000 0.572 98 S N -0.620 115.094 115.700 0.023 0.000 2.399 98 S HA -0.042 4.429 4.470 0.001 0.000 0.231 98 S C 1.622 176.237 174.600 0.025 0.000 1.022 98 S CA 1.054 59.269 58.200 0.025 0.000 0.983 98 S CB -0.586 62.625 63.200 0.019 0.000 0.803 98 S HN 0.531 nan 8.310 nan 0.000 0.480 99 R N -0.437 120.076 120.500 0.022 0.000 2.290 99 R HA 0.267 4.608 4.340 0.001 0.000 0.197 99 R C -0.677 175.639 176.300 0.027 0.000 0.913 99 R CA 0.172 56.283 56.100 0.019 0.000 1.040 99 R CB 0.740 31.050 30.300 0.016 0.000 0.992 99 R HN 0.293 nan 8.270 nan 0.000 0.500 100 V N 1.128 121.063 119.914 0.036 0.000 2.380 100 V HA 0.657 4.778 4.120 0.001 0.000 0.286 100 V C -0.720 175.413 176.094 0.065 0.000 1.015 100 V CA -0.824 61.507 62.300 0.051 0.000 0.834 100 V CB 1.374 33.226 31.823 0.047 0.000 1.009 100 V HN 0.175 nan 8.190 nan 0.000 0.428 101 A N 3.397 126.273 122.820 0.092 0.000 2.549 101 A HA 0.900 5.220 4.320 0.001 0.000 0.297 101 A C -0.105 177.573 177.584 0.155 0.000 1.061 101 A CA -0.401 51.702 52.037 0.109 0.000 0.690 101 A CB 1.988 21.054 19.000 0.110 0.000 1.287 101 A HN 0.966 nan 8.150 nan 0.000 0.402 102 S N 0.561 116.334 115.700 0.123 0.000 2.617 102 S HA 0.653 5.123 4.470 0.001 0.000 0.269 102 S C -0.136 174.518 174.600 0.089 0.000 1.292 102 S CA -0.288 57.982 58.200 0.117 0.000 1.010 102 S CB 0.914 64.163 63.200 0.081 0.000 0.944 102 S HN 1.221 nan 8.310 nan 0.000 0.536 103 I N 1.307 121.885 120.570 0.014 0.000 2.460 103 I HA 0.447 4.618 4.170 0.001 0.000 0.298 103 I C -0.020 176.040 176.117 -0.096 0.000 0.989 103 I CA -0.149 61.056 61.300 -0.160 0.000 1.173 103 I CB 1.795 39.463 38.000 -0.553 0.000 1.338 103 I HN 0.790 nan 8.210 nan 0.000 0.456 104 S N 6.542 122.187 115.700 -0.090 0.000 2.576 104 S HA 0.444 4.914 4.470 0.001 0.000 0.276 104 S C -0.076 174.493 174.600 -0.051 0.000 1.339 104 S CA -0.526 57.643 58.200 -0.052 0.000 1.039 104 S CB 0.343 63.518 63.200 -0.042 0.000 0.902 104 S HN 0.470 nan 8.310 nan 0.000 0.516 105 L N 4.069 125.277 121.223 -0.026 0.000 2.436 105 L HA 0.309 4.650 4.340 0.001 0.000 0.265 105 L C -1.879 174.986 176.870 -0.009 0.000 1.168 105 L CA -1.866 52.969 54.840 -0.008 0.000 0.815 105 L CB 0.002 42.062 42.059 0.003 0.000 1.109 105 L HN 0.384 nan 8.230 nan 0.000 0.462 106 P HA 0.076 nan 4.420 nan 0.000 0.274 106 P C 0.180 177.478 177.300 -0.003 0.000 1.231 106 P CA -0.324 62.773 63.100 -0.006 0.000 0.790 106 P CB 0.802 32.502 31.700 0.000 0.000 0.951 107 T N -2.935 111.612 114.554 -0.011 0.000 2.990 107 T HA 0.210 4.560 4.350 0.001 0.000 0.250 107 T C 0.520 175.212 174.700 -0.014 0.000 1.041 107 T CA 0.160 62.254 62.100 -0.010 0.000 1.010 107 T CB -0.080 68.781 68.868 -0.012 0.000 1.003 107 T HN 0.293 nan 8.240 nan 0.000 0.499 108 S N 0.142 115.829 115.700 -0.021 0.000 2.541 108 S HA 0.568 5.038 4.470 0.001 0.000 0.280 108 S C -0.317 174.260 174.600 -0.039 0.000 1.112 108 S CA -0.822 57.361 58.200 -0.028 0.000 0.925 108 S CB 1.314 64.495 63.200 -0.031 0.000 1.067 108 S HN 0.524 nan 8.310 nan 0.000 0.479 109 c N 2.811 121.383 118.600 -0.045 0.000 2.679 109 c HA 0.581 5.152 4.570 0.001 0.000 0.417 109 c C 1.413 175.441 174.090 -0.102 0.000 1.302 109 c CA -0.469 55.818 56.329 -0.071 0.000 1.973 109 c CB -0.808 41.663 42.510 -0.064 0.000 2.715 109 c HN 0.943 nan 8.230 nan 0.000 0.628 110 A N 3.057 125.780 122.820 -0.162 0.000 2.313 110 A HA 0.556 4.877 4.320 0.001 0.000 0.261 110 A C 0.298 177.770 177.584 -0.186 0.000 1.090 110 A CA -0.066 51.862 52.037 -0.182 0.000 0.807 110 A CB 0.220 19.071 19.000 -0.248 0.000 1.055 110 A HN 0.877 nan 8.150 nan 0.000 0.492 111 S N -0.007 115.605 115.700 -0.147 0.000 2.565 111 S HA 0.590 5.060 4.470 0.001 0.000 0.290 111 S C 0.419 174.947 174.600 -0.120 0.000 1.150 111 S CA -0.068 58.064 58.200 -0.113 0.000 1.058 111 S CB 1.469 64.624 63.200 -0.075 0.000 1.032 111 S HN 1.291 nan 8.310 nan 0.000 0.510 112 A N 1.301 124.066 122.820 -0.092 0.000 2.565 112 A HA 0.454 4.775 4.320 0.001 0.000 0.237 112 A C 1.536 179.085 177.584 -0.058 0.000 1.053 112 A CA 0.560 52.556 52.037 -0.068 0.000 0.755 112 A CB -1.088 17.889 19.000 -0.039 0.000 0.980 112 A HN 1.873 nan 8.150 nan 0.000 0.506 113 G N 1.838 110.605 108.800 -0.055 0.000 2.199 113 G HA2 -0.228 3.733 3.960 0.001 0.000 0.254 113 G HA3 -0.228 3.733 3.960 0.001 0.000 0.254 113 G C 0.521 175.390 174.900 -0.052 0.000 0.982 113 G CA 0.569 45.640 45.100 -0.047 0.000 0.632 113 G HN 1.281 nan 8.290 nan 0.000 0.529 114 T N 2.561 117.074 114.554 -0.068 0.000 2.916 114 T HA 0.414 4.764 4.350 0.001 0.000 0.303 114 T C 0.263 174.929 174.700 -0.057 0.000 1.025 114 T CA 0.224 62.285 62.100 -0.064 0.000 1.142 114 T CB 1.276 70.092 68.868 -0.087 0.000 0.947 114 T HN 0.227 nan 8.240 nan 0.000 0.544 115 Q N 1.775 121.554 119.800 -0.035 0.000 2.279 115 Q HA 0.345 4.686 4.340 0.001 0.000 0.256 115 Q C -0.540 175.452 176.000 -0.013 0.000 0.937 115 Q CA -0.124 55.669 55.803 -0.017 0.000 0.933 115 Q CB 0.950 29.692 28.738 0.006 0.000 1.189 115 Q HN 0.744 nan 8.270 nan 0.000 0.417 116 c N 2.201 120.795 118.600 -0.011 0.000 2.719 116 c HA 0.629 5.199 4.570 0.001 0.000 0.327 116 c C -0.340 173.764 174.090 0.023 0.000 1.238 116 c CA -0.900 55.424 56.329 -0.008 0.000 1.727 116 c CB 1.321 43.809 42.510 -0.036 0.000 2.256 116 c HN 0.729 nan 8.230 nan 0.000 0.489 117 L N 2.322 123.566 121.223 0.035 0.000 2.305 117 L HA 0.688 5.029 4.340 0.001 0.000 0.284 117 L C -0.753 176.135 176.870 0.029 0.000 1.013 117 L CA 0.021 54.895 54.840 0.057 0.000 0.819 117 L CB 0.346 42.461 42.059 0.094 0.000 1.227 117 L HN 0.554 nan 8.230 nan 0.000 0.417 118 I N 4.197 124.769 120.570 0.004 0.000 2.441 118 I HA 0.637 4.807 4.170 0.001 0.000 0.295 118 I C -0.261 175.826 176.117 -0.050 0.000 0.994 118 I CA -0.386 60.904 61.300 -0.017 0.000 1.144 118 I CB 1.889 39.875 38.000 -0.024 0.000 1.314 118 I HN 0.721 nan 8.210 nan 0.000 0.445 119 S N 3.256 118.919 115.700 -0.062 0.000 2.588 119 S HA 1.006 5.476 4.470 0.001 0.000 0.275 119 S C -0.516 173.976 174.600 -0.180 0.000 1.130 119 S CA -0.696 57.397 58.200 -0.179 0.000 0.855 119 S CB 2.516 65.567 63.200 -0.248 0.000 1.116 119 S HN 1.150 nan 8.310 nan 0.000 0.472 120 G N -0.215 108.387 108.800 -0.330 0.000 2.313 120 G HA2 0.374 4.335 3.960 0.001 0.000 0.296 120 G HA3 0.374 4.335 3.960 0.001 0.000 0.296 120 G C -1.533 173.143 174.900 -0.372 0.000 1.356 120 G CA -0.789 44.129 45.100 -0.304 0.000 0.833 120 G HN 0.651 nan 8.290 nan 0.000 0.552 121 W N 1.263 122.529 121.300 -0.055 0.000 2.926 121 W HA 0.420 5.080 4.660 0.001 0.000 0.419 121 W C 1.017 177.570 176.519 0.057 0.000 0.993 121 W CA -0.184 57.086 57.345 -0.124 0.000 2.025 121 W CB 0.865 30.055 29.460 -0.450 0.000 1.152 121 W HN 0.816 nan 8.180 nan 0.000 0.659 122 G N 1.242 110.213 108.800 0.284 0.000 2.653 122 G HA2 -0.059 3.902 3.960 0.001 0.000 0.265 122 G HA3 -0.059 3.902 3.960 0.001 0.000 0.265 122 G C 0.009 174.950 174.900 0.068 0.000 1.237 122 G CA -0.395 44.889 45.100 0.306 0.000 0.946 122 G HN -0.011 nan 8.290 nan 0.000 0.522 123 N N -0.932 117.691 118.700 -0.130 0.000 2.412 123 N HA 0.012 4.752 4.740 0.001 0.000 0.254 123 N C 1.449 176.818 175.510 -0.235 0.000 1.232 123 N CA 0.782 53.509 53.050 -0.539 0.000 0.880 123 N CB 0.943 39.178 38.487 -0.421 0.000 1.076 123 N HN 0.457 nan 8.380 nan 0.000 0.458 124 T N -1.137 113.274 114.554 -0.238 0.000 3.069 124 T HA 0.289 4.639 4.350 0.001 0.000 0.252 124 T C 0.228 174.877 174.700 -0.085 0.000 1.053 124 T CA -0.009 62.022 62.100 -0.114 0.000 0.964 124 T CB 0.169 68.987 68.868 -0.084 0.000 1.005 124 T HN 0.207 nan 8.240 nan 0.000 0.532 125 K N 1.865 122.202 120.400 -0.105 0.000 2.156 125 K HA 0.550 4.871 4.320 0.001 0.000 0.254 125 K C 1.211 177.790 176.600 -0.035 0.000 0.950 125 K CA -0.347 55.905 56.287 -0.057 0.000 0.849 125 K CB 1.726 34.192 32.500 -0.055 0.000 1.100 125 K HN 0.108 nan 8.250 nan 0.000 0.434 126 S N -0.233 115.459 115.700 -0.013 0.000 2.436 126 S HA 0.084 4.555 4.470 0.001 0.000 0.228 126 S C 0.859 175.464 174.600 0.009 0.000 1.014 126 S CA 0.580 58.782 58.200 0.004 0.000 0.950 126 S CB -0.168 63.037 63.200 0.009 0.000 0.784 126 S HN 0.600 nan 8.310 nan 0.000 0.504 127 S N -0.424 115.279 115.700 0.004 0.000 2.546 127 S HA 0.706 5.176 4.470 0.001 0.000 0.274 127 S C 0.357 174.960 174.600 0.006 0.000 1.121 127 S CA -0.410 57.796 58.200 0.010 0.000 0.887 127 S CB 1.021 64.229 63.200 0.013 0.000 1.094 127 S HN 1.511 nan 8.310 nan 0.000 0.474 128 G N 0.560 109.368 108.800 0.014 0.000 2.697 128 G HA2 0.357 4.317 3.960 0.001 0.000 0.240 128 G HA3 0.357 4.317 3.960 0.001 0.000 0.240 128 G C 0.067 174.968 174.900 0.001 0.000 1.346 128 G CA 0.637 45.747 45.100 0.016 0.000 0.887 128 G HN 2.506 nan 8.290 nan 0.000 0.569 129 T N -3.736 110.820 114.554 0.003 0.000 2.952 129 T HA 0.759 5.109 4.350 0.001 0.000 0.305 129 T C -0.538 174.134 174.700 -0.047 0.000 1.064 129 T CA 0.497 62.574 62.100 -0.039 0.000 1.008 129 T CB 1.999 70.947 68.868 0.134 0.000 1.078 129 T HN 2.170 nan 8.240 nan 0.000 0.459 130 S N 1.823 117.401 115.700 -0.204 0.000 2.649 130 S HA 0.588 5.058 4.470 0.001 0.000 0.274 130 S C -2.025 172.410 174.600 -0.274 0.000 1.176 130 S CA -0.716 57.423 58.200 -0.102 0.000 0.988 130 S CB 0.686 63.856 63.200 -0.049 0.000 1.071 130 S HN 0.669 nan 8.310 nan 0.000 0.478 131 Y N 4.628 124.961 120.300 0.056 0.000 2.335 131 Y HA 0.526 5.076 4.550 0.001 0.000 0.338 131 Y C -1.703 174.240 175.900 0.071 0.000 0.977 131 Y CA -1.488 56.656 58.100 0.074 0.000 1.114 131 Y CB 1.457 39.967 38.460 0.084 0.000 1.182 131 Y HN 0.517 nan 8.280 nan 0.000 0.463 132 P HA 0.196 nan 4.420 nan 0.000 0.278 132 P C -0.439 176.982 177.300 0.203 0.000 1.258 132 P CA -0.279 62.911 63.100 0.151 0.000 0.811 132 P CB 1.880 33.641 31.700 0.103 0.000 1.063 133 D N -0.729 119.768 120.400 0.160 0.000 2.262 133 D HA 0.024 4.665 4.640 0.001 0.000 0.212 133 D C 0.768 177.231 176.300 0.272 0.000 0.964 133 D CA 0.871 54.963 54.000 0.154 0.000 0.875 133 D CB 0.297 41.150 40.800 0.088 0.000 0.996 133 D HN 0.263 nan 8.370 nan 0.000 0.497 134 V N -0.132 119.921 119.914 0.230 0.000 2.837 134 V HA 0.416 4.536 4.120 0.001 0.000 0.310 134 V C 0.090 176.232 176.094 0.079 0.000 1.059 134 V CA -1.197 61.239 62.300 0.227 0.000 1.004 134 V CB 1.725 33.605 31.823 0.096 0.000 1.045 134 V HN -0.120 nan 8.190 nan 0.000 0.465 135 L N 3.334 124.486 121.223 -0.119 0.000 2.455 135 L HA 0.408 4.748 4.340 0.001 0.000 0.272 135 L C 0.209 176.804 176.870 -0.457 0.000 1.174 135 L CA 0.611 55.030 54.840 -0.702 0.000 0.869 135 L CB -0.029 41.580 42.059 -0.750 0.000 1.130 135 L HN 0.756 nan 8.230 nan 0.000 0.474 136 K N 4.046 124.149 120.400 -0.495 0.000 2.156 136 K HA 0.552 4.873 4.320 0.001 0.000 0.250 136 K C -1.063 175.273 176.600 -0.440 0.000 0.955 136 K CA -0.436 55.622 56.287 -0.381 0.000 0.855 136 K CB 1.695 34.048 32.500 -0.246 0.000 1.101 136 K HN 0.599 nan 8.250 nan 0.000 0.434 137 c N 1.463 119.719 118.600 -0.573 0.000 2.802 137 c HA 0.672 5.243 4.570 0.001 0.000 0.307 137 c C -1.076 172.743 174.090 -0.451 0.000 1.222 137 c CA -0.810 55.144 56.329 -0.625 0.000 1.580 137 c CB 1.518 43.407 42.510 -1.035 0.000 2.119 137 c HN 0.771 nan 8.230 nan 0.000 0.479 138 L N 2.935 124.084 121.223 -0.122 0.000 2.464 138 L HA 0.548 4.889 4.340 0.001 0.000 0.266 138 L C -1.099 175.887 176.870 0.193 0.000 0.965 138 L CA -0.176 54.736 54.840 0.121 0.000 0.833 138 L CB 1.293 43.411 42.059 0.100 0.000 1.296 138 L HN 0.493 nan 8.230 nan 0.000 0.405 139 K N 4.194 124.766 120.400 0.287 0.000 2.258 139 K HA 0.818 5.138 4.320 0.001 0.000 0.284 139 K C -0.758 175.987 176.600 0.242 0.000 1.051 139 K CA -0.243 56.171 56.287 0.212 0.000 0.923 139 K CB 1.555 34.161 32.500 0.178 0.000 1.046 139 K HN 0.728 nan 8.250 nan 0.000 0.474 140 A N 4.691 127.585 122.820 0.124 0.000 2.547 140 A HA 0.585 4.905 4.320 0.001 0.000 0.297 140 A C -2.788 174.741 177.584 -0.092 0.000 1.056 140 A CA -1.393 50.644 52.037 0.001 0.000 0.688 140 A CB 1.861 20.864 19.000 0.005 0.000 1.282 140 A HN 0.383 nan 8.150 nan 0.000 0.400 141 P HA 0.480 nan 4.420 nan 0.000 0.286 141 P C -0.446 176.797 177.300 -0.095 0.000 1.261 141 P CA -0.330 62.692 63.100 -0.130 0.000 0.821 141 P CB 0.799 32.412 31.700 -0.146 0.000 1.013 142 I N 2.423 122.960 120.570 -0.054 0.000 2.598 142 I HA 0.018 4.189 4.170 0.001 0.000 0.284 142 I C 0.919 177.034 176.117 -0.005 0.000 1.140 142 I CA 0.115 61.413 61.300 -0.003 0.000 1.420 142 I CB -0.155 37.771 38.000 -0.124 0.000 1.387 142 I HN 0.124 nan 8.210 nan 0.000 0.553 143 L N 5.526 126.781 121.223 0.053 0.000 2.399 143 L HA 0.305 4.646 4.340 0.001 0.000 0.265 143 L C 0.770 177.664 176.870 0.040 0.000 1.089 143 L CA -0.634 54.223 54.840 0.029 0.000 0.802 143 L CB 1.228 43.309 42.059 0.036 0.000 1.180 143 L HN 0.689 nan 8.230 nan 0.000 0.454 144 S N -0.765 114.948 115.700 0.021 0.000 2.573 144 S HA -0.054 4.417 4.470 0.001 0.000 0.277 144 S C 0.696 175.323 174.600 0.045 0.000 1.346 144 S CA -0.299 57.915 58.200 0.023 0.000 1.034 144 S CB 0.998 64.206 63.200 0.014 0.000 0.879 144 S HN 0.566 nan 8.310 nan 0.000 0.528 145 D N 1.368 121.794 120.400 0.044 0.000 2.133 145 D HA -0.173 4.468 4.640 0.001 0.000 0.195 145 D C 2.283 178.613 176.300 0.051 0.000 0.997 145 D CA 1.623 55.657 54.000 0.056 0.000 0.840 145 D CB -0.776 40.051 40.800 0.046 0.000 0.947 145 D HN 0.793 nan 8.370 nan 0.000 0.452 146 S N 0.650 116.371 115.700 0.035 0.000 2.368 146 S HA -0.210 4.261 4.470 0.001 0.000 0.225 146 S C 2.127 176.744 174.600 0.029 0.000 1.030 146 S CA 2.053 60.270 58.200 0.029 0.000 0.999 146 S CB -0.428 62.783 63.200 0.019 0.000 0.844 146 S HN 0.514 nan 8.310 nan 0.000 0.459 147 S N -0.092 115.625 115.700 0.028 0.000 2.414 147 S HA -0.072 4.398 4.470 0.001 0.000 0.227 147 S C 2.237 176.856 174.600 0.031 0.000 1.022 147 S CA 0.830 59.041 58.200 0.019 0.000 0.958 147 S CB -1.342 61.866 63.200 0.013 0.000 0.797 147 S HN 0.697 nan 8.310 nan 0.000 0.493 148 c N 2.091 120.727 118.600 0.060 0.000 2.453 148 c HA -0.013 4.558 4.570 0.001 0.000 0.277 148 c C 2.955 177.124 174.090 0.130 0.000 1.262 148 c CA 1.352 57.742 56.329 0.102 0.000 1.718 148 c CB -1.230 41.346 42.510 0.108 0.000 2.031 148 c HN 0.617 nan 8.230 nan 0.000 0.480 149 K N 0.538 120.999 120.400 0.103 0.000 2.097 149 K HA -0.058 4.263 4.320 0.001 0.000 0.205 149 K C 2.169 178.816 176.600 0.079 0.000 1.050 149 K CA 1.597 57.949 56.287 0.108 0.000 0.938 149 K CB -0.807 31.742 32.500 0.082 0.000 0.718 149 K HN 0.767 nan 8.250 nan 0.000 0.442 150 S N 0.559 116.283 115.700 0.039 0.000 2.423 150 S HA -0.034 4.437 4.470 0.001 0.000 0.231 150 S C 2.212 176.789 174.600 -0.038 0.000 1.014 150 S CA 0.927 59.131 58.200 0.008 0.000 0.965 150 S CB -0.341 62.857 63.200 -0.003 0.000 0.785 150 S HN 0.590 nan 8.310 nan 0.000 0.495 151 A N 0.183 122.954 122.820 -0.082 0.000 1.969 151 A HA 0.055 4.375 4.320 0.001 0.000 0.218 151 A C 0.389 177.704 177.584 -0.449 0.000 1.169 151 A CA 0.897 52.754 52.037 -0.300 0.000 0.635 151 A CB -0.267 18.497 19.000 -0.393 0.000 0.810 151 A HN 0.537 nan 8.150 nan 0.000 0.445 152 Y N -0.742 119.589 120.300 0.051 0.000 2.535 152 Y HA 0.340 4.890 4.550 0.001 0.000 0.351 152 Y C -2.827 173.138 175.900 0.109 0.000 1.050 152 Y CA -3.090 55.077 58.100 0.112 0.000 1.168 152 Y CB 0.399 38.971 38.460 0.187 0.000 1.116 152 Y HN 0.083 nan 8.280 nan 0.000 0.654 153 P HA 0.130 nan 4.420 nan 0.000 0.267 153 P C 1.006 178.379 177.300 0.121 0.000 1.205 153 P CA 1.102 64.272 63.100 0.116 0.000 0.765 153 P CB 0.905 32.645 31.700 0.066 0.000 0.828 154 G N 2.718 111.578 108.800 0.101 0.000 2.168 154 G HA2 -0.321 3.640 3.960 0.001 0.000 0.257 154 G HA3 -0.321 3.640 3.960 0.001 0.000 0.257 154 G C 0.649 175.600 174.900 0.086 0.000 0.997 154 G CA 0.227 45.373 45.100 0.077 0.000 0.708 154 G HN 0.616 nan 8.290 nan 0.000 0.520 155 Q N -1.122 118.768 119.800 0.150 0.000 2.214 155 Q HA 0.313 4.653 4.340 0.001 0.000 0.229 155 Q C 0.526 176.662 176.000 0.227 0.000 0.835 155 Q CA -0.232 55.663 55.803 0.153 0.000 0.953 155 Q CB 1.034 29.901 28.738 0.216 0.000 1.131 155 Q HN 0.494 nan 8.270 nan 0.000 0.501 156 I N 2.679 123.378 120.570 0.215 0.000 2.315 156 I HA 0.138 4.309 4.170 0.001 0.000 0.291 156 I C 0.906 177.105 176.117 0.137 0.000 1.006 156 I CA 0.096 61.517 61.300 0.201 0.000 1.265 156 I CB 0.799 38.900 38.000 0.169 0.000 1.387 156 I HN 0.040 nan 8.210 nan 0.000 0.475 157 T N 1.585 116.219 114.554 0.132 0.000 2.897 157 T HA 0.216 4.567 4.350 0.001 0.000 0.278 157 T C 1.249 176.006 174.700 0.095 0.000 0.981 157 T CA -0.208 61.948 62.100 0.094 0.000 0.973 157 T CB 1.212 70.127 68.868 0.077 0.000 1.092 157 T HN 0.584 nan 8.240 nan 0.000 0.543 158 S N 0.220 115.960 115.700 0.068 0.000 2.547 158 S HA -0.050 4.421 4.470 0.001 0.000 0.235 158 S C 0.981 175.625 174.600 0.074 0.000 0.980 158 S CA 0.161 58.397 58.200 0.061 0.000 0.941 158 S CB -0.662 62.555 63.200 0.029 0.000 0.763 158 S HN 0.702 nan 8.310 nan 0.000 0.532 159 N N 0.868 119.626 118.700 0.097 0.000 2.268 159 N HA 0.358 5.099 4.740 0.001 0.000 0.204 159 N C -0.435 175.202 175.510 0.211 0.000 1.124 159 N CA 0.253 53.392 53.050 0.149 0.000 0.838 159 N CB 0.267 38.859 38.487 0.176 0.000 0.994 159 N HN 0.541 nan 8.380 nan 0.000 0.489 160 M N 0.264 119.974 119.600 0.184 0.000 2.572 160 M HA 0.472 4.952 4.480 0.001 0.000 0.299 160 M C -1.088 175.340 176.300 0.213 0.000 1.205 160 M CA -1.056 54.330 55.300 0.144 0.000 0.876 160 M CB 2.477 35.141 32.600 0.108 0.000 1.728 160 M HN -0.050 nan 8.290 nan 0.000 0.458 161 F N -0.929 119.064 119.950 0.073 0.000 2.629 161 F HA 0.864 5.391 4.527 0.001 0.000 0.316 161 F C -1.450 174.390 175.800 0.067 0.000 1.081 161 F CA -1.230 56.806 58.000 0.061 0.000 0.954 161 F CB 0.885 39.924 39.000 0.065 0.000 1.337 161 F HN 0.496 nan 8.300 nan 0.000 0.474 162 c N 2.249 120.984 118.600 0.225 0.000 2.366 162 c HA 0.968 5.539 4.570 0.001 0.000 0.345 162 c C 0.178 174.458 174.090 0.316 0.000 1.209 162 c CA 0.002 56.419 56.329 0.145 0.000 2.050 162 c CB 0.363 42.929 42.510 0.093 0.000 2.359 162 c HN 1.084 nan 8.230 nan 0.000 0.527 163 A N 1.973 124.974 122.820 0.301 0.000 2.549 163 A HA 0.981 5.302 4.320 0.001 0.000 0.297 163 A C -0.118 177.534 177.584 0.114 0.000 1.061 163 A CA 0.386 52.536 52.037 0.189 0.000 0.690 163 A CB 1.241 20.317 19.000 0.127 0.000 1.287 163 A HN 2.181 nan 8.150 nan 0.000 0.402 164 G N -0.427 108.308 108.800 -0.108 0.000 2.250 164 G HA2 0.312 4.272 3.960 0.001 0.000 0.196 164 G HA3 0.312 4.272 3.960 0.001 0.000 0.196 164 G C -1.607 172.958 174.900 -0.557 0.000 1.308 164 G CA -0.215 44.760 45.100 -0.208 0.000 1.207 164 G HN 1.377 nan 8.290 nan 0.000 0.505 165 Y N 0.731 121.065 120.300 0.058 0.000 2.322 165 Y HA 0.537 5.088 4.550 0.001 0.000 0.324 165 Y C 1.376 177.292 175.900 0.026 0.000 1.027 165 Y CA -0.797 57.326 58.100 0.038 0.000 1.179 165 Y CB 1.591 40.071 38.460 0.033 0.000 1.136 165 Y HN 0.433 nan 8.280 nan 0.000 0.449 166 L N 1.916 123.206 121.223 0.112 0.000 2.265 166 L HA -0.176 4.165 4.340 0.001 0.000 0.215 166 L C 2.069 178.980 176.870 0.069 0.000 1.117 166 L CA 1.277 56.154 54.840 0.063 0.000 0.782 166 L CB -0.068 42.009 42.059 0.029 0.000 0.914 166 L HN 0.706 nan 8.230 nan 0.000 0.441 167 E N 0.841 121.103 120.200 0.103 0.000 2.427 167 E HA 0.098 4.449 4.350 0.001 0.000 0.196 167 E C 1.011 177.645 176.600 0.055 0.000 1.028 167 E CA 0.784 57.223 56.400 0.066 0.000 0.864 167 E CB -0.015 29.722 29.700 0.063 0.000 0.813 167 E HN 0.343 nan 8.360 nan 0.000 0.514 168 G N -0.342 108.508 108.800 0.083 0.000 2.663 168 G HA2 0.111 4.072 3.960 0.001 0.000 0.686 168 G HA3 0.111 4.072 3.960 0.001 0.000 0.686 168 G C 0.613 175.535 174.900 0.036 0.000 1.288 168 G CA 0.132 45.267 45.100 0.058 0.000 0.836 168 G HN 0.882 nan 8.290 nan 0.000 0.584 169 G N -0.931 107.884 108.800 0.026 0.000 2.195 169 G HA2 -0.148 3.813 3.960 0.001 0.000 0.246 169 G HA3 -0.148 3.813 3.960 0.001 0.000 0.246 169 G C 0.224 175.119 174.900 -0.010 0.000 0.984 169 G CA 1.408 46.507 45.100 -0.003 0.000 0.633 169 G HN 1.341 nan 8.290 nan 0.000 0.525 170 K N 0.496 120.911 120.400 0.024 0.000 2.613 170 K HA 0.585 4.905 4.320 0.001 0.000 0.248 170 K C -1.532 175.179 176.600 0.184 0.000 0.959 170 K CA -0.743 55.577 56.287 0.055 0.000 0.855 170 K CB 2.117 34.552 32.500 -0.108 0.000 1.143 170 K HN 0.156 nan 8.250 nan 0.000 0.437 171 D N 0.424 120.909 120.400 0.141 0.000 2.725 171 D HA 0.165 4.806 4.640 0.001 0.000 0.292 171 D C -0.801 175.574 176.300 0.126 0.000 1.288 171 D CA -0.275 53.819 54.000 0.156 0.000 0.784 171 D CB 1.599 42.471 40.800 0.121 0.000 1.308 171 D HN 0.381 nan 8.370 nan 0.000 0.429 172 S N -0.431 115.362 115.700 0.155 0.000 2.686 172 S HA 0.784 5.255 4.470 0.001 0.000 0.270 172 S C 0.042 174.696 174.600 0.090 0.000 1.194 172 S CA -0.404 57.874 58.200 0.131 0.000 0.990 172 S CB 1.389 64.711 63.200 0.204 0.000 1.029 172 S HN 0.744 nan 8.310 nan 0.000 0.560 173 c N -0.714 117.944 118.600 0.097 0.000 3.295 173 c HA 0.484 5.055 4.570 0.001 0.000 0.341 173 c C -1.338 172.838 174.090 0.144 0.000 1.418 173 c CA -0.500 55.885 56.329 0.092 0.000 1.240 173 c CB 0.782 43.326 42.510 0.057 0.000 1.562 173 c HN 1.060 nan 8.230 nan 0.000 0.457 174 Q N 0.732 120.631 119.800 0.166 0.000 2.349 174 Q HA 0.414 4.755 4.340 0.001 0.000 0.287 174 Q C 1.135 177.326 176.000 0.319 0.000 1.044 174 Q CA 2.226 58.170 55.803 0.235 0.000 0.918 174 Q CB 0.393 29.271 28.738 0.234 0.000 1.242 174 Q HN 1.548 nan 8.270 nan 0.000 0.405 175 G N 1.958 110.955 108.800 0.329 0.000 2.284 175 G HA2 -0.271 3.690 3.960 0.001 0.000 0.230 175 G HA3 -0.271 3.690 3.960 0.001 0.000 0.230 175 G C 0.527 175.675 174.900 0.412 0.000 1.021 175 G CA 0.258 45.605 45.100 0.412 0.000 0.619 175 G HN 0.677 nan 8.290 nan 0.000 0.510 176 D N 1.343 121.916 120.400 0.288 0.000 2.289 176 D HA 0.152 4.793 4.640 0.001 0.000 0.207 176 D C 1.451 177.866 176.300 0.192 0.000 0.966 176 D CA 0.912 55.046 54.000 0.223 0.000 0.868 176 D CB -0.148 40.746 40.800 0.158 0.000 0.943 176 D HN 0.443 nan 8.370 nan 0.000 0.514 177 S N -0.095 115.726 115.700 0.201 0.000 2.715 177 S HA 0.196 4.667 4.470 0.001 0.000 0.318 177 S C 1.634 176.268 174.600 0.055 0.000 1.242 177 S CA 0.803 59.111 58.200 0.181 0.000 1.044 177 S CB 0.518 63.888 63.200 0.283 0.000 0.760 177 S HN 0.506 nan 8.310 nan 0.000 0.501 178 G N 2.047 110.865 108.800 0.029 0.000 2.225 178 G HA2 -0.190 3.771 3.960 0.001 0.000 0.254 178 G HA3 -0.190 3.771 3.960 0.001 0.000 0.254 178 G C 0.420 175.354 174.900 0.057 0.000 0.988 178 G CA 0.099 45.190 45.100 -0.015 0.000 0.625 178 G HN 1.178 nan 8.290 nan 0.000 0.527 179 G N 0.490 109.351 108.800 0.101 0.000 2.543 179 G HA2 0.679 4.639 3.960 0.001 0.000 0.290 179 G HA3 0.679 4.639 3.960 0.001 0.000 0.290 179 G C -2.210 172.769 174.900 0.132 0.000 1.310 179 G CA -0.484 44.688 45.100 0.120 0.000 1.025 179 G HN 0.310 nan 8.290 nan 0.000 0.502 180 P HA 0.311 nan 4.420 nan 0.000 0.282 180 P C -0.774 176.579 177.300 0.088 0.000 1.249 180 P CA -0.340 62.847 63.100 0.145 0.000 0.806 180 P CB 1.780 33.648 31.700 0.280 0.000 0.984 181 V N 3.877 123.818 119.914 0.046 0.000 2.326 181 V HA 0.227 4.348 4.120 0.001 0.000 0.281 181 V C 0.263 176.364 176.094 0.013 0.000 1.015 181 V CA -0.656 61.632 62.300 -0.019 0.000 0.823 181 V CB 1.713 33.464 31.823 -0.120 0.000 1.009 181 V HN 0.269 nan 8.190 nan 0.000 0.436 182 V N 4.199 124.117 119.914 0.008 0.000 2.417 182 V HA 0.515 4.635 4.120 0.001 0.000 0.291 182 V C -0.256 175.825 176.094 -0.022 0.000 1.024 182 V CA -0.273 62.007 62.300 -0.032 0.000 0.861 182 V CB 1.727 33.518 31.823 -0.053 0.000 0.985 182 V HN 0.994 nan 8.190 nan 0.000 0.436 183 c N 2.570 121.144 118.600 -0.045 0.000 2.431 183 c HA 0.506 5.077 4.570 0.001 0.000 0.321 183 c C 0.844 174.905 174.090 -0.048 0.000 1.202 183 c CA -0.859 55.441 56.329 -0.047 0.000 1.398 183 c CB 0.768 43.232 42.510 -0.078 0.000 2.047 183 c HN 1.005 nan 8.230 nan 0.000 0.465 184 S N 1.244 116.924 115.700 -0.033 0.000 3.549 184 S HA -0.127 4.343 4.470 0.001 0.000 0.366 184 S C 1.256 175.836 174.600 -0.033 0.000 1.012 184 S CA 1.667 59.850 58.200 -0.029 0.000 1.141 184 S CB -1.501 61.678 63.200 -0.035 0.000 0.910 184 S HN 2.473 nan 8.310 nan 0.000 0.471 185 G N -0.661 108.118 108.800 -0.035 0.000 2.162 185 G HA2 -0.318 3.642 3.960 0.001 0.000 0.260 185 G HA3 -0.318 3.642 3.960 0.001 0.000 0.260 185 G C -0.148 174.700 174.900 -0.086 0.000 0.976 185 G CA 0.764 45.835 45.100 -0.049 0.000 0.655 185 G HN 0.592 nan 8.290 nan 0.000 0.533 186 K N -0.594 119.752 120.400 -0.089 0.000 2.328 186 K HA 0.620 4.940 4.320 0.001 0.000 0.246 186 K C -0.449 176.085 176.600 -0.109 0.000 0.955 186 K CA -1.373 54.858 56.287 -0.094 0.000 0.817 186 K CB 2.190 34.656 32.500 -0.058 0.000 1.208 186 K HN 0.228 nan 8.250 nan 0.000 0.432 187 L N 3.261 124.420 121.223 -0.106 0.000 2.433 187 L HA 0.053 4.394 4.340 0.001 0.000 0.284 187 L C 0.884 177.764 176.870 0.016 0.000 1.120 187 L CA 0.790 55.591 54.840 -0.064 0.000 0.879 187 L CB 0.124 42.153 42.059 -0.051 0.000 1.232 187 L HN 0.442 nan 8.230 nan 0.000 0.454 188 Q N 3.507 123.331 119.800 0.039 0.000 2.392 188 Q HA 0.380 4.720 4.340 0.001 0.000 0.219 188 Q C 0.527 176.696 176.000 0.281 0.000 0.895 188 Q CA 0.579 56.433 55.803 0.086 0.000 0.929 188 Q CB 1.238 29.955 28.738 -0.035 0.000 1.077 188 Q HN 0.765 nan 8.270 nan 0.000 0.532 189 G N 0.340 109.305 108.800 0.275 0.000 2.619 189 G HA2 0.674 4.635 3.960 0.001 0.000 0.296 189 G HA3 0.674 4.635 3.960 0.001 0.000 0.296 189 G C -1.232 173.774 174.900 0.176 0.000 1.334 189 G CA -0.545 44.749 45.100 0.324 0.000 0.934 189 G HN 0.007 nan 8.290 nan 0.000 0.476 190 I N 0.738 121.415 120.570 0.179 0.000 2.465 190 I HA 0.252 4.423 4.170 0.001 0.000 0.291 190 I C 0.047 176.323 176.117 0.264 0.000 1.014 190 I CA -1.099 60.304 61.300 0.173 0.000 1.093 190 I CB 2.374 40.440 38.000 0.110 0.000 1.267 190 I HN 0.116 nan 8.210 nan 0.000 0.431 191 V N 5.132 125.221 119.914 0.291 0.000 2.475 191 V HA -0.033 4.088 4.120 0.001 0.000 0.292 191 V C 0.815 177.002 176.094 0.156 0.000 1.003 191 V CA 0.822 63.290 62.300 0.279 0.000 1.120 191 V CB 0.619 32.592 31.823 0.250 0.000 0.937 191 V HN 0.986 nan 8.190 nan 0.000 0.476 192 S N 5.030 120.733 115.700 0.005 0.000 3.334 192 S HA 0.361 4.831 4.470 0.001 0.000 0.224 192 S C -0.062 174.629 174.600 0.151 0.000 0.959 192 S CA 0.034 58.339 58.200 0.174 0.000 0.815 192 S CB 0.572 63.861 63.200 0.148 0.000 0.861 192 S HN 0.874 nan 8.310 nan 0.000 0.596 193 W N -0.044 121.082 121.300 -0.290 0.000 2.923 193 W HA 0.639 5.299 4.660 0.001 0.000 0.373 193 W C -0.476 175.851 176.519 -0.321 0.000 1.205 193 W CA -0.465 56.710 57.345 -0.283 0.000 1.180 193 W CB 0.297 29.585 29.460 -0.286 0.000 1.477 193 W HN 0.648 nan 8.180 nan 0.000 0.581 194 G N 0.005 108.819 108.800 0.023 0.000 2.338 194 G HA2 0.376 4.337 3.960 0.001 0.000 0.295 194 G HA3 0.376 4.337 3.960 0.001 0.000 0.295 194 G C -1.985 173.038 174.900 0.205 0.000 1.461 194 G CA -0.440 44.598 45.100 -0.103 0.000 0.817 194 G HN 0.722 nan 8.290 nan 0.000 0.556 195 S N 0.321 116.213 115.700 0.320 0.000 2.411 195 S HA 0.581 5.052 4.470 0.001 0.000 0.294 195 S C 1.254 175.948 174.600 0.155 0.000 1.115 195 S CA 1.476 59.839 58.200 0.271 0.000 1.071 195 S CB -0.248 63.150 63.200 0.330 0.000 0.967 195 S HN 2.561 nan 8.310 nan 0.000 0.488 196 G N 4.020 112.889 108.800 0.115 0.000 2.574 196 G HA2 -0.243 3.718 3.960 0.001 0.000 0.282 196 G HA3 -0.243 3.718 3.960 0.001 0.000 0.282 196 G C -0.310 174.635 174.900 0.076 0.000 1.257 196 G CA 0.060 45.210 45.100 0.083 0.000 0.956 196 G HN 1.238 nan 8.290 nan 0.000 0.560 197 c N -0.472 118.164 118.600 0.060 0.000 2.551 197 c HA 0.823 5.394 4.570 0.001 0.000 0.332 197 c C 0.981 175.101 174.090 0.050 0.000 1.139 197 c CA 0.746 57.107 56.329 0.054 0.000 1.328 197 c CB 0.460 42.996 42.510 0.044 0.000 1.903 197 c HN 2.673 nan 8.230 nan 0.000 0.459 198 A N 2.466 125.323 122.820 0.061 0.000 2.925 198 A HA -0.158 4.162 4.320 0.001 0.000 0.265 198 A C 0.155 177.769 177.584 0.050 0.000 1.419 198 A CA 0.811 52.885 52.037 0.062 0.000 0.807 198 A CB -1.497 17.532 19.000 0.047 0.000 1.043 198 A HN 0.834 nan 8.150 nan 0.000 0.600 199 Q N 0.255 120.084 119.800 0.049 0.000 2.299 199 Q HA 0.328 4.669 4.340 0.001 0.000 0.246 199 Q C 0.350 176.366 176.000 0.027 0.000 0.935 199 Q CA 0.048 55.872 55.803 0.035 0.000 0.887 199 Q CB 1.141 29.900 28.738 0.034 0.000 1.223 199 Q HN 0.533 nan 8.270 nan 0.000 0.439 200 K N 2.804 123.214 120.400 0.017 0.000 2.511 200 K HA -0.074 4.246 4.320 0.001 0.000 0.280 200 K C 0.291 176.881 176.600 -0.017 0.000 1.008 200 K CA 0.341 56.633 56.287 0.009 0.000 1.050 200 K CB -0.609 31.894 32.500 0.005 0.000 0.889 200 K HN 0.766 nan 8.250 nan 0.000 0.484 201 N N 1.367 120.052 118.700 -0.026 0.000 2.741 201 N HA -0.148 4.593 4.740 0.001 0.000 0.251 201 N C -1.038 174.375 175.510 -0.161 0.000 1.112 201 N CA 1.215 54.221 53.050 -0.074 0.000 0.750 201 N CB -0.495 37.945 38.487 -0.078 0.000 1.119 201 N HN 0.611 nan 8.380 nan 0.000 0.561 202 K N -0.072 120.264 120.400 -0.107 0.000 2.827 202 K HA 0.307 4.628 4.320 0.001 0.000 0.186 202 K C -2.412 174.219 176.600 0.052 0.000 1.093 202 K CA -1.079 55.119 56.287 -0.148 0.000 0.993 202 K CB 2.241 34.702 32.500 -0.064 0.000 1.199 202 K HN 0.104 nan 8.250 nan 0.000 0.598 203 P HA 0.089 nan 4.420 nan 0.000 0.275 203 P C 0.444 177.774 177.300 0.050 0.000 1.266 203 P CA -0.211 62.943 63.100 0.090 0.000 0.793 203 P CB 0.765 32.508 31.700 0.071 0.000 1.074 204 G N -0.509 108.282 108.800 -0.016 0.000 2.491 204 G HA2 0.404 4.365 3.960 0.001 0.000 0.242 204 G HA3 0.404 4.365 3.960 0.001 0.000 0.242 204 G C -0.559 173.959 174.900 -0.636 0.000 1.266 204 G CA -0.325 44.577 45.100 -0.331 0.000 0.844 204 G HN 0.329 nan 8.290 nan 0.000 0.571 205 V N 1.899 121.119 119.914 -1.156 0.000 2.459 205 V HA 0.489 4.610 4.120 0.001 0.000 0.295 205 V C -1.028 174.284 176.094 -1.302 0.000 1.029 205 V CA -0.720 60.836 62.300 -1.239 0.000 0.874 205 V CB 1.089 31.763 31.823 -1.915 0.000 0.985 205 V HN 0.634 nan 8.190 nan 0.000 0.438 206 Y N 0.653 120.554 120.300 -0.665 0.000 2.442 206 Y HA 0.476 5.027 4.550 0.001 0.000 0.344 206 Y C 0.748 176.371 175.900 -0.462 0.000 0.976 206 Y CA -0.844 56.874 58.100 -0.636 0.000 1.040 206 Y CB 1.991 39.804 38.460 -1.078 0.000 1.228 206 Y HN 0.578 nan 8.280 nan 0.000 0.451 207 T N 2.904 117.443 114.554 -0.025 0.000 2.888 207 T HA 0.030 4.380 4.350 0.001 0.000 0.301 207 T C 0.138 174.984 174.700 0.242 0.000 1.001 207 T CA -0.352 61.808 62.100 0.100 0.000 1.147 207 T CB 0.166 69.075 68.868 0.068 0.000 0.931 207 T HN 0.412 nan 8.240 nan 0.000 0.541 208 K N 3.983 124.611 120.400 0.380 0.000 2.150 208 K HA 0.220 4.541 4.320 0.001 0.000 0.261 208 K C 1.047 177.912 176.600 0.441 0.000 1.127 208 K CA -0.338 56.243 56.287 0.489 0.000 0.989 208 K CB -0.181 32.562 32.500 0.404 0.000 1.475 208 K HN 0.395 nan 8.250 nan 0.000 0.391 209 V N 3.060 123.215 119.914 0.402 0.000 2.392 209 V HA -0.372 3.748 4.120 0.001 0.000 0.249 209 V C 2.355 178.632 176.094 0.305 0.000 1.059 209 V CA 1.997 64.529 62.300 0.385 0.000 1.051 209 V CB -1.005 30.964 31.823 0.244 0.000 0.658 209 V HN 1.004 nan 8.190 nan 0.000 0.455 210 c N 0.464 119.167 118.600 0.172 0.000 2.409 210 c HA -0.113 4.458 4.570 0.001 0.000 0.284 210 c C 2.286 176.387 174.090 0.020 0.000 1.354 210 c CA 0.702 57.078 56.329 0.079 0.000 1.787 210 c CB -1.730 40.795 42.510 0.024 0.000 1.900 210 c HN 0.581 nan 8.230 nan 0.000 0.520 211 N N 0.232 118.892 118.700 -0.066 0.000 2.512 211 N HA 0.003 4.744 4.740 0.001 0.000 0.183 211 N C 0.721 175.940 175.510 -0.485 0.000 1.073 211 N CA 1.070 53.921 53.050 -0.331 0.000 0.911 211 N CB -0.407 37.754 38.487 -0.545 0.000 0.964 211 N HN 0.775 nan 8.380 nan 0.000 0.447 212 Y N -1.350 119.029 120.300 0.132 0.000 2.481 212 Y HA 0.275 4.825 4.550 0.001 0.000 0.247 212 Y C 1.759 177.817 175.900 0.264 0.000 1.151 212 Y CA -0.253 57.992 58.100 0.241 0.000 1.238 212 Y CB 0.291 38.923 38.460 0.287 0.000 1.179 212 Y HN -0.191 nan 8.280 nan 0.000 0.524 213 V N -0.365 119.684 119.914 0.225 0.000 2.548 213 V HA -0.240 3.880 4.120 0.001 0.000 0.249 213 V C 2.516 178.677 176.094 0.111 0.000 1.055 213 V CA 2.197 64.586 62.300 0.149 0.000 1.065 213 V CB -0.903 30.967 31.823 0.080 0.000 0.681 213 V HN 0.591 nan 8.190 nan 0.000 0.462 214 S N -0.775 114.997 115.700 0.121 0.000 2.359 214 S HA -0.335 4.136 4.470 0.001 0.000 0.224 214 S C 1.725 176.406 174.600 0.135 0.000 1.035 214 S CA 2.032 60.291 58.200 0.098 0.000 1.018 214 S CB -0.766 62.488 63.200 0.091 0.000 0.876 214 S HN 0.729 nan 8.310 nan 0.000 0.448 215 W N 1.745 123.079 121.300 0.058 0.000 2.358 215 W HA -0.031 4.630 4.660 0.001 0.000 0.303 215 W C 1.636 178.153 176.519 -0.004 0.000 1.208 215 W CA 1.263 58.639 57.345 0.052 0.000 1.274 215 W CB -0.275 29.284 29.460 0.164 0.000 1.138 215 W HN 0.315 nan 8.180 nan 0.000 0.515 216 I N 0.863 121.374 120.570 -0.099 0.000 2.142 216 I HA -0.390 3.780 4.170 0.001 0.000 0.240 216 I C 2.515 178.366 176.117 -0.443 0.000 1.078 216 I CA 1.902 62.941 61.300 -0.434 0.000 1.343 216 I CB -0.985 36.930 38.000 -0.141 0.000 1.046 216 I HN -0.219 nan 8.210 nan 0.000 0.405 217 K N -0.124 120.136 120.400 -0.233 0.000 2.057 217 K HA -0.179 4.141 4.320 0.001 0.000 0.207 217 K C 2.230 178.685 176.600 -0.241 0.000 1.049 217 K CA 1.376 57.535 56.287 -0.214 0.000 0.931 217 K CB -0.851 31.584 32.500 -0.108 0.000 0.714 217 K HN 0.441 nan 8.250 nan 0.000 0.440 218 Q N -0.386 119.290 119.800 -0.206 0.000 2.124 218 Q HA -0.097 4.244 4.340 0.001 0.000 0.202 218 Q C 2.559 178.397 176.000 -0.271 0.000 0.977 218 Q CA 2.028 57.725 55.803 -0.177 0.000 0.850 218 Q CB -0.992 27.690 28.738 -0.093 0.000 0.901 218 Q HN 0.754 nan 8.270 nan 0.000 0.429 219 T N 1.698 115.971 114.554 -0.468 0.000 2.737 219 T HA -0.035 4.315 4.350 0.001 0.000 0.265 219 T C 1.922 176.292 174.700 -0.551 0.000 1.038 219 T CA 1.532 63.308 62.100 -0.540 0.000 1.144 219 T CB -0.421 67.902 68.868 -0.908 0.000 0.866 219 T HN 0.706 nan 8.240 nan 0.000 0.434 220 I N 0.080 120.191 120.570 -0.765 0.000 2.676 220 I HA 0.157 4.328 4.170 0.001 0.000 0.259 220 I C 2.483 178.423 176.117 -0.296 0.000 1.194 220 I CA 0.903 61.687 61.300 -0.860 0.000 1.473 220 I CB -0.511 36.738 38.000 -1.252 0.000 1.096 220 I HN 0.084 nan 8.210 nan 0.000 0.443 221 A N 0.612 123.296 122.820 -0.227 0.000 2.168 221 A HA 0.039 4.360 4.320 0.001 0.000 0.215 221 A C 2.090 179.648 177.584 -0.043 0.000 1.152 221 A CA 1.386 53.363 52.037 -0.099 0.000 0.716 221 A CB -0.373 18.569 19.000 -0.097 0.000 0.794 221 A HN 0.501 nan 8.150 nan 0.000 0.465 222 S N -0.460 115.211 115.700 -0.048 0.000 2.730 222 S HA 0.242 4.713 4.470 0.001 0.000 0.244 222 S C 0.104 174.736 174.600 0.053 0.000 1.022 222 S CA -0.608 57.591 58.200 -0.002 0.000 1.014 222 S CB 0.051 63.237 63.200 -0.022 0.000 0.963 222 S HN 0.587 nan 8.310 nan 0.000 0.540 223 N N 0.000 118.779 118.700 0.131 0.000 1.763 223 N HA 0.000 4.741 4.740 0.001 0.000 0.220 223 N CA 0.000 53.201 53.050 0.251 0.000 0.885 223 N CB 0.000 38.717 38.487 0.383 0.000 1.341 223 N HN 0.000 nan 8.380 nan 0.000 0.667