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 3aas_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 0.000 176.101 176.117 -0.027 0.000 1.063 1 I CA 0.000 61.288 61.300 -0.020 0.000 1.566 1 I CB 0.000 37.957 38.000 -0.071 0.000 1.214 2 V N 4.212 124.124 119.914 -0.004 0.000 2.427 2 V HA 0.689 4.802 4.120 -0.011 0.000 0.286 2 V C 1.157 177.249 176.094 -0.005 0.000 1.034 2 V CA 0.487 62.781 62.300 -0.010 0.000 0.893 2 V CB 1.293 33.115 31.823 -0.001 0.000 0.982 2 V HN 1.131 nan 8.190 nan 0.000 0.452 3 G N 3.551 112.343 108.800 -0.014 0.000 2.160 3 G HA2 -0.144 3.810 3.960 -0.011 0.000 0.251 3 G HA3 -0.144 3.810 3.960 -0.011 0.000 0.251 3 G C 0.458 175.363 174.900 0.009 0.000 1.008 3 G CA 0.249 45.339 45.100 -0.018 0.000 0.724 3 G HN 1.289 nan 8.290 nan 0.000 0.514 4 G N -0.740 108.071 108.800 0.019 0.000 2.736 4 G HA2 0.885 4.838 3.960 -0.011 0.000 0.229 4 G HA3 0.885 4.838 3.960 -0.011 0.000 0.229 4 G C -0.334 174.644 174.900 0.131 0.000 1.380 4 G CA -0.343 44.795 45.100 0.064 0.000 1.040 4 G HN 1.298 nan 8.290 nan 0.000 0.568 5 Y N -3.159 117.116 120.300 -0.041 0.000 2.609 5 Y HA 0.682 5.224 4.550 -0.014 0.000 0.342 5 Y C -0.214 175.656 175.900 -0.050 0.000 1.058 5 Y CA -1.522 56.554 58.100 -0.040 0.000 1.055 5 Y CB 0.545 38.985 38.460 -0.033 0.000 1.292 5 Y HN 0.387 nan 8.280 nan 0.000 0.476 6 T N 1.794 116.363 114.554 0.026 0.000 2.769 6 T HA 0.087 4.431 4.350 -0.011 0.000 0.293 6 T C 0.885 175.553 174.700 -0.054 0.000 0.931 6 T CA -0.197 61.867 62.100 -0.060 0.000 1.139 6 T CB 0.090 68.963 68.868 0.010 0.000 0.881 6 T HN 0.921 nan 8.240 nan 0.000 0.532 7 c N 2.750 121.214 118.600 -0.227 0.000 2.398 7 c HA 0.270 4.834 4.570 -0.011 0.000 0.276 7 c C 1.700 175.785 174.090 -0.007 0.000 1.222 7 c CA 0.565 56.794 56.329 -0.168 0.000 1.746 7 c CB -1.619 40.742 42.510 -0.248 0.000 2.039 7 c HN 1.230 nan 8.230 nan 0.000 0.470 8 G N -0.810 107.975 108.800 -0.025 0.000 3.055 8 G HA2 0.439 4.392 3.960 -0.011 0.000 0.685 8 G HA3 0.439 4.392 3.960 -0.011 0.000 0.685 8 G C -0.450 174.442 174.900 -0.013 0.000 1.212 8 G CA -0.457 44.645 45.100 0.004 0.000 0.822 8 G HN 1.107 nan 8.290 nan 0.000 0.610 9 A N 2.683 125.505 122.820 0.003 0.000 2.573 9 A HA 0.419 4.732 4.320 -0.011 0.000 0.250 9 A C 1.564 179.149 177.584 0.001 0.000 1.049 9 A CA 1.282 53.325 52.037 0.011 0.000 0.767 9 A CB -0.210 18.804 19.000 0.023 0.000 0.965 9 A HN 2.031 nan 8.150 nan 0.000 0.514 10 N N 0.879 119.576 118.700 -0.005 0.000 2.708 10 N HA -0.211 4.522 4.740 -0.011 0.000 0.251 10 N C 0.922 176.408 175.510 -0.040 0.000 1.123 10 N CA 1.663 54.703 53.050 -0.017 0.000 0.739 10 N CB -1.803 36.687 38.487 0.004 0.000 1.113 10 N HN 1.102 nan 8.380 nan 0.000 0.561 11 T N -3.710 110.812 114.554 -0.054 0.000 3.113 11 T HA 0.196 4.540 4.350 -0.011 0.000 0.256 11 T C 0.864 175.505 174.700 -0.099 0.000 1.131 11 T CA 0.493 62.566 62.100 -0.045 0.000 1.074 11 T CB 0.335 69.192 68.868 -0.018 0.000 0.944 11 T HN 0.048 nan 8.240 nan 0.000 0.516 12 V N 3.517 123.309 119.914 -0.203 0.000 2.361 12 V HA 0.284 4.398 4.120 -0.011 0.000 0.252 12 V C -1.512 174.289 176.094 -0.488 0.000 0.986 12 V CA -1.675 60.350 62.300 -0.457 0.000 1.033 12 V CB 1.057 32.576 31.823 -0.507 0.000 1.282 12 V HN 0.183 nan 8.190 nan 0.000 0.514 13 P HA -0.183 nan 4.420 nan 0.000 0.222 13 P C 1.026 178.296 177.300 -0.051 0.000 1.142 13 P CA 1.483 64.524 63.100 -0.099 0.000 0.788 13 P CB 0.066 31.773 31.700 0.012 0.000 0.767 14 Y N -1.362 118.965 120.300 0.045 0.000 2.482 14 Y HA 0.390 4.933 4.550 -0.012 0.000 0.270 14 Y C 1.187 177.128 175.900 0.068 0.000 1.152 14 Y CA -1.099 57.034 58.100 0.055 0.000 1.292 14 Y CB -1.306 37.182 38.460 0.048 0.000 1.070 14 Y HN -0.143 nan 8.280 nan 0.000 0.528 15 Q N 2.866 122.536 119.800 -0.217 0.000 2.297 15 Q HA 0.416 4.750 4.340 -0.011 0.000 0.267 15 Q C -0.460 175.627 176.000 0.145 0.000 1.006 15 Q CA -0.441 55.338 55.803 -0.041 0.000 0.896 15 Q CB 1.147 29.747 28.738 -0.230 0.000 1.186 15 Q HN 0.357 nan 8.270 nan 0.000 0.392 16 V N 0.996 121.039 119.914 0.215 0.000 2.919 16 V HA 0.845 4.958 4.120 -0.011 0.000 0.316 16 V C -0.631 175.633 176.094 0.282 0.000 1.077 16 V CA -0.756 61.674 62.300 0.217 0.000 0.977 16 V CB 2.026 33.922 31.823 0.123 0.000 1.039 16 V HN 0.722 nan 8.190 nan 0.000 0.441 17 S N 2.724 118.488 115.700 0.106 0.000 2.454 17 S HA 0.694 5.157 4.470 -0.011 0.000 0.306 17 S C -0.718 173.773 174.600 -0.181 0.000 1.100 17 S CA -0.741 57.449 58.200 -0.018 0.000 1.087 17 S CB 0.659 63.622 63.200 -0.395 0.000 1.019 17 S HN 0.787 nan 8.310 nan 0.000 0.480 18 L N 4.715 125.704 121.223 -0.391 0.000 2.265 18 L HA 0.474 4.807 4.340 -0.011 0.000 0.288 18 L C 0.099 176.541 176.870 -0.713 0.000 1.058 18 L CA -0.579 53.898 54.840 -0.604 0.000 0.809 18 L CB 0.988 42.468 42.059 -0.965 0.000 1.179 18 L HN 0.689 nan 8.230 nan 0.000 0.429 19 N N 0.884 119.394 118.700 -0.318 0.000 2.314 19 N HA 0.335 5.069 4.740 -0.011 0.000 0.294 19 N C -0.283 175.157 175.510 -0.117 0.000 1.029 19 N CA -0.426 52.487 53.050 -0.229 0.000 0.845 19 N CB 1.503 39.796 38.487 -0.323 0.000 1.321 19 N HN 0.508 nan 8.380 nan 0.000 0.481 20 S N 1.812 117.338 115.700 -0.289 0.000 2.740 20 S HA 0.455 4.919 4.470 -0.011 0.000 0.244 20 S C 0.897 175.159 174.600 -0.563 0.000 1.101 20 S CA 0.008 57.952 58.200 -0.426 0.000 1.123 20 S CB 0.116 62.958 63.200 -0.597 0.000 1.012 20 S HN 0.962 nan 8.310 nan 0.000 0.491 21 G N 0.646 109.213 108.800 -0.388 0.000 2.218 21 G HA2 -0.106 3.847 3.960 -0.011 0.000 0.216 21 G HA3 -0.106 3.847 3.960 -0.011 0.000 0.216 21 G C -0.239 174.646 174.900 -0.025 0.000 0.994 21 G CA 0.217 45.221 45.100 -0.160 0.000 0.637 21 G HN 1.428 nan 8.290 nan 0.000 0.505 22 Y N -2.249 118.026 120.300 -0.042 0.000 2.662 22 Y HA 0.689 5.232 4.550 -0.012 0.000 0.334 22 Y C -0.445 175.455 175.900 0.000 0.000 1.185 22 Y CA -1.431 56.647 58.100 -0.037 0.000 1.074 22 Y CB 0.083 38.522 38.460 -0.036 0.000 1.330 22 Y HN 0.437 nan 8.280 nan 0.000 0.458 23 H N 2.349 121.415 119.070 -0.006 0.000 2.886 23 H HA 0.321 4.870 4.556 -0.012 0.000 0.329 23 H C -0.088 175.304 175.328 0.106 0.000 1.044 23 H CA 0.367 56.343 56.048 -0.120 0.000 1.456 23 H CB 0.566 30.198 29.762 -0.217 0.000 1.464 23 H HN 0.673 nan 8.280 nan 0.000 0.573 24 F N 1.058 120.600 119.950 -0.679 0.000 2.876 24 F HA 0.443 4.963 4.527 -0.011 0.000 0.344 24 F C -0.580 174.968 175.800 -0.419 0.000 1.029 24 F CA -0.727 57.056 58.000 -0.362 0.000 1.154 24 F CB 0.001 38.921 39.000 -0.134 0.000 1.040 24 F HN 0.491 nan 8.300 nan 0.000 0.576 25 c N 0.470 118.328 118.600 -1.236 0.000 3.312 25 c HA 0.753 5.316 4.570 -0.011 0.000 0.332 25 c C 0.564 174.451 174.090 -0.339 0.000 1.340 25 c CA -0.544 55.425 56.329 -0.601 0.000 1.265 25 c CB 1.174 43.391 42.510 -0.489 0.000 1.563 25 c HN 0.707 nan 8.230 nan 0.000 0.471 26 G N -0.125 108.679 108.800 0.008 0.000 2.552 26 G HA2 0.829 4.782 3.960 -0.011 0.000 0.318 26 G HA3 0.829 4.782 3.960 -0.011 0.000 0.318 26 G C -0.313 174.625 174.900 0.063 0.000 1.240 26 G CA 0.185 45.387 45.100 0.170 0.000 1.002 26 G HN 1.466 nan 8.290 nan 0.000 0.493 27 G N -1.757 107.116 108.800 0.121 0.000 2.559 27 G HA2 0.525 4.478 3.960 -0.011 0.000 0.291 27 G HA3 0.525 4.478 3.960 -0.011 0.000 0.291 27 G C -1.370 173.626 174.900 0.159 0.000 1.424 27 G CA -0.328 44.835 45.100 0.106 0.000 0.786 27 G HN 0.875 nan 8.290 nan 0.000 0.485 28 S N -0.544 115.256 115.700 0.166 0.000 2.532 28 S HA 0.511 4.974 4.470 -0.011 0.000 0.299 28 S C -0.815 173.896 174.600 0.186 0.000 1.105 28 S CA -0.504 57.826 58.200 0.218 0.000 1.018 28 S CB 1.717 65.034 63.200 0.195 0.000 1.021 28 S HN 0.753 nan 8.310 nan 0.000 0.483 29 L N 5.021 126.370 121.223 0.210 0.000 2.315 29 L HA 0.439 4.772 4.340 -0.011 0.000 0.283 29 L C 0.639 177.600 176.870 0.152 0.000 1.089 29 L CA 0.136 55.080 54.840 0.173 0.000 0.833 29 L CB 0.051 42.208 42.059 0.164 0.000 1.170 29 L HN 0.817 nan 8.230 nan 0.000 0.442 30 I N 1.177 121.832 120.570 0.141 0.000 3.941 30 I HA 0.407 4.570 4.170 -0.011 0.000 0.321 30 I C -0.187 175.991 176.117 0.101 0.000 1.284 30 I CA -0.152 61.208 61.300 0.100 0.000 1.226 30 I CB -0.207 37.840 38.000 0.079 0.000 1.045 30 I HN 0.713 nan 8.210 nan 0.000 0.420 31 N N -0.746 118.038 118.700 0.140 0.000 3.355 31 N HA 0.049 4.783 4.740 -0.011 0.000 0.238 31 N C 0.371 175.962 175.510 0.135 0.000 1.466 31 N CA -0.119 53.010 53.050 0.132 0.000 0.882 31 N CB 0.535 39.109 38.487 0.145 0.000 1.406 31 N HN -0.089 nan 8.380 nan 0.000 0.500 32 S N -1.167 114.596 115.700 0.104 0.000 2.465 32 S HA -0.216 4.247 4.470 -0.011 0.000 0.241 32 S C 0.641 175.267 174.600 0.043 0.000 1.000 32 S CA 1.356 59.598 58.200 0.070 0.000 0.964 32 S CB -0.548 62.683 63.200 0.051 0.000 0.763 32 S HN 0.655 nan 8.310 nan 0.000 0.512 33 Q N -1.408 118.430 119.800 0.065 0.000 2.164 33 Q HA 0.298 4.631 4.340 -0.011 0.000 0.226 33 Q C -1.060 174.752 176.000 -0.313 0.000 0.813 33 Q CA -0.251 55.481 55.803 -0.117 0.000 0.978 33 Q CB 0.602 29.244 28.738 -0.160 0.000 1.149 33 Q HN 0.624 nan 8.270 nan 0.000 0.489 34 W N 0.356 121.661 121.300 0.009 0.000 2.819 34 W HA 0.589 5.242 4.660 -0.011 0.000 0.337 34 W C -0.820 175.713 176.519 0.023 0.000 1.077 34 W CA -0.681 56.667 57.345 0.006 0.000 1.226 34 W CB 1.489 30.939 29.460 -0.017 0.000 1.419 34 W HN -0.355 nan 8.180 nan 0.000 0.502 35 V N 3.002 123.087 119.914 0.284 0.000 2.656 35 V HA 0.547 4.660 4.120 -0.011 0.000 0.307 35 V C -0.761 175.458 176.094 0.208 0.000 1.051 35 V CA -1.129 61.288 62.300 0.195 0.000 0.893 35 V CB 1.946 33.840 31.823 0.118 0.000 0.999 35 V HN 0.284 nan 8.190 nan 0.000 0.426 36 V N 3.563 123.578 119.914 0.168 0.000 2.398 36 V HA 0.717 4.830 4.120 -0.011 0.000 0.286 36 V C 0.145 176.314 176.094 0.126 0.000 1.026 36 V CA 0.189 62.582 62.300 0.155 0.000 0.868 36 V CB 1.613 33.520 31.823 0.141 0.000 0.982 36 V HN 0.962 nan 8.190 nan 0.000 0.443 37 S N 3.178 118.943 115.700 0.110 0.000 2.903 37 S HA 0.889 5.353 4.470 -0.011 0.000 0.314 37 S C -0.504 174.113 174.600 0.029 0.000 1.177 37 S CA 0.064 58.301 58.200 0.062 0.000 0.859 37 S CB 1.773 64.993 63.200 0.034 0.000 1.265 37 S HN 1.053 nan 8.310 nan 0.000 0.584 38 A N 0.572 123.372 122.820 -0.034 0.000 2.310 38 A HA 0.733 5.046 4.320 -0.011 0.000 0.299 38 A C 1.140 178.629 177.584 -0.158 0.000 1.147 38 A CA 0.158 52.144 52.037 -0.085 0.000 0.818 38 A CB 0.391 19.307 19.000 -0.139 0.000 1.096 38 A HN 1.276 nan 8.150 nan 0.000 0.495 39 A N 1.135 123.793 122.820 -0.270 0.000 1.972 39 A HA -0.153 4.160 4.320 -0.011 0.000 0.219 39 A C 1.733 179.075 177.584 -0.404 0.000 1.169 39 A CA 1.744 53.473 52.037 -0.513 0.000 0.635 39 A CB -0.928 17.313 19.000 -1.264 0.000 0.810 39 A HN 1.088 nan 8.150 nan 0.000 0.446 40 H N -2.245 116.662 119.070 -0.272 0.000 2.563 40 H HA 0.025 4.574 4.556 -0.012 0.000 0.272 40 H C 1.199 176.580 175.328 0.088 0.000 1.005 40 H CA 1.143 57.201 56.048 0.018 0.000 1.171 40 H CB -0.599 29.246 29.762 0.139 0.000 1.351 40 H HN 0.385 nan 8.280 nan 0.000 0.602 41 c N 1.078 119.548 118.600 -0.217 0.000 2.697 41 c HA 0.085 4.648 4.570 -0.011 0.000 0.267 41 c C 0.823 174.971 174.090 0.097 0.000 1.278 41 c CA -0.679 55.622 56.329 -0.046 0.000 1.708 41 c CB -1.985 40.485 42.510 -0.066 0.000 1.860 41 c HN 0.591 nan 8.230 nan 0.000 0.589 42 Y N 4.039 124.332 120.300 -0.011 0.000 2.702 42 Y HA 0.328 4.871 4.550 -0.012 0.000 0.336 42 Y C 0.421 176.297 175.900 -0.039 0.000 1.235 42 Y CA 0.540 58.640 58.100 -0.000 0.000 1.492 42 Y CB 0.166 38.618 38.460 -0.013 0.000 1.308 42 Y HN 0.493 nan 8.280 nan 0.000 0.589 43 K N 2.447 121.903 120.400 -1.573 0.000 2.818 43 K HA 0.419 4.733 4.320 -0.011 0.000 0.287 43 K C -1.586 174.471 176.600 -0.905 0.000 1.061 43 K CA -0.528 54.993 56.287 -1.278 0.000 0.858 43 K CB 0.195 32.230 32.500 -0.775 0.000 1.456 43 K HN 0.671 nan 8.250 nan 0.000 0.364 44 S N -0.444 114.939 115.700 -0.529 0.000 2.669 44 S HA 0.618 5.081 4.470 -0.011 0.000 0.270 44 S C 0.921 175.396 174.600 -0.207 0.000 1.225 44 S CA 0.163 58.221 58.200 -0.235 0.000 0.991 44 S CB 0.850 63.994 63.200 -0.093 0.000 0.987 44 S HN 1.793 nan 8.310 nan 0.000 0.552 45 G N 0.320 109.047 108.800 -0.123 0.000 2.246 45 G HA2 -0.208 3.745 3.960 -0.011 0.000 0.273 45 G HA3 -0.208 3.745 3.960 -0.011 0.000 0.273 45 G C -0.186 174.643 174.900 -0.118 0.000 1.055 45 G CA 0.133 45.164 45.100 -0.114 0.000 0.851 45 G HN 0.783 nan 8.290 nan 0.000 0.500 46 I N -0.041 120.480 120.570 -0.082 0.000 2.428 46 I HA 0.331 4.494 4.170 -0.011 0.000 0.289 46 I C 0.618 176.705 176.117 -0.050 0.000 1.019 46 I CA -0.242 61.042 61.300 -0.026 0.000 1.351 46 I CB 1.589 39.612 38.000 0.039 0.000 1.412 46 I HN 0.276 nan 8.210 nan 0.000 0.513 47 Q N 5.736 125.491 119.800 -0.076 0.000 2.331 47 Q HA 0.449 4.783 4.340 -0.011 0.000 0.267 47 Q C -1.550 174.373 176.000 -0.128 0.000 1.006 47 Q CA -0.703 55.035 55.803 -0.108 0.000 0.818 47 Q CB 2.146 30.787 28.738 -0.163 0.000 1.276 47 Q HN 0.490 nan 8.270 nan 0.000 0.450 48 V N 4.922 124.786 119.914 -0.082 0.000 2.461 48 V HA 0.389 4.502 4.120 -0.011 0.000 0.275 48 V C -0.070 176.002 176.094 -0.038 0.000 1.047 48 V CA -0.269 61.991 62.300 -0.066 0.000 0.955 48 V CB 1.165 32.974 31.823 -0.024 0.000 0.988 48 V HN 0.716 nan 8.190 nan 0.000 0.471 49 R N 5.158 125.622 120.500 -0.061 0.000 2.288 49 R HA 0.621 4.954 4.340 -0.011 0.000 0.326 49 R C -1.421 174.941 176.300 0.104 0.000 0.959 49 R CA -0.670 55.451 56.100 0.035 0.000 0.834 49 R CB 1.295 31.484 30.300 -0.184 0.000 1.157 49 R HN 0.465 nan 8.270 nan 0.000 0.470 50 L N 0.405 121.726 121.223 0.163 0.000 2.332 50 L HA 0.553 4.886 4.340 -0.011 0.000 0.269 50 L C 1.341 178.285 176.870 0.123 0.000 1.016 50 L CA -0.126 54.791 54.840 0.128 0.000 0.809 50 L CB 1.421 43.538 42.059 0.097 0.000 1.280 50 L HN 0.834 nan 8.230 nan 0.000 0.447 51 G N -0.386 108.476 108.800 0.102 0.000 2.198 51 G HA2 -0.205 3.749 3.960 -0.011 0.000 0.260 51 G HA3 -0.205 3.749 3.960 -0.011 0.000 0.260 51 G C 0.150 175.112 174.900 0.104 0.000 1.025 51 G CA -0.157 44.990 45.100 0.078 0.000 0.769 51 G HN 0.488 nan 8.290 nan 0.000 0.507 52 E N -0.581 119.718 120.200 0.165 0.000 2.277 52 E HA 0.467 4.810 4.350 -0.011 0.000 0.274 52 E C 0.663 177.449 176.600 0.310 0.000 1.022 52 E CA -0.141 56.375 56.400 0.194 0.000 0.853 52 E CB 1.816 31.576 29.700 0.099 0.000 1.086 52 E HN 0.298 nan 8.360 nan 0.000 0.397 53 D N 1.303 121.857 120.400 0.257 0.000 3.045 53 D HA -0.036 4.597 4.640 -0.011 0.000 0.196 53 D C -0.202 176.302 176.300 0.341 0.000 1.520 53 D CA -0.068 54.104 54.000 0.285 0.000 1.466 53 D CB 0.198 41.079 40.800 0.136 0.000 1.152 53 D HN 0.348 nan 8.370 nan 0.000 0.254 54 N N 0.617 119.420 118.700 0.171 0.000 2.406 54 N HA 0.168 4.902 4.740 -0.011 0.000 0.251 54 N C 1.338 176.853 175.510 0.008 0.000 1.069 54 N CA -0.097 53.023 53.050 0.116 0.000 0.947 54 N CB 0.553 39.084 38.487 0.074 0.000 1.111 54 N HN 0.301 nan 8.380 nan 0.000 0.497 55 I N 0.247 120.729 120.570 -0.146 0.000 3.334 55 I HA -0.001 4.163 4.170 -0.011 0.000 0.282 55 I C 0.316 176.347 176.117 -0.144 0.000 1.313 55 I CA 0.866 61.987 61.300 -0.298 0.000 1.396 55 I CB -0.224 37.356 38.000 -0.700 0.000 1.054 55 I HN 0.519 nan 8.210 nan 0.000 0.495 56 N N 0.025 118.688 118.700 -0.062 0.000 2.205 56 N HA 0.268 5.002 4.740 -0.011 0.000 0.201 56 N C -0.737 174.779 175.510 0.009 0.000 1.128 56 N CA -0.151 52.886 53.050 -0.021 0.000 0.867 56 N CB 1.348 39.831 38.487 -0.007 0.000 0.996 56 N HN 0.093 nan 8.380 nan 0.000 0.503 57 V N 1.408 121.334 119.914 0.020 0.000 2.623 57 V HA 0.266 4.380 4.120 -0.011 0.000 0.304 57 V C -0.196 175.922 176.094 0.041 0.000 1.054 57 V CA -0.878 61.440 62.300 0.030 0.000 0.882 57 V CB 2.251 34.090 31.823 0.027 0.000 1.002 57 V HN -0.259 nan 8.190 nan 0.000 0.424 58 V N 4.476 124.413 119.914 0.038 0.000 2.397 58 V HA 0.174 4.287 4.120 -0.011 0.000 0.262 58 V C 1.040 177.133 176.094 -0.001 0.000 1.047 58 V CA 0.299 62.610 62.300 0.019 0.000 1.003 58 V CB 0.635 32.456 31.823 -0.004 0.000 1.037 58 V HN 1.018 nan 8.190 nan 0.000 0.480 59 E N 3.538 123.738 120.200 -0.001 0.000 2.472 59 E HA 0.268 4.611 4.350 -0.011 0.000 0.196 59 E C 1.626 178.216 176.600 -0.017 0.000 1.033 59 E CA 0.594 56.994 56.400 -0.001 0.000 0.886 59 E CB 0.676 30.387 29.700 0.017 0.000 0.944 59 E HN 1.025 nan 8.360 nan 0.000 0.492 60 G N 1.542 110.316 108.800 -0.042 0.000 2.201 60 G HA2 -0.195 3.758 3.960 -0.011 0.000 0.212 60 G HA3 -0.195 3.758 3.960 -0.011 0.000 0.212 60 G C 0.661 175.526 174.900 -0.057 0.000 0.994 60 G CA -0.064 45.004 45.100 -0.053 0.000 0.644 60 G HN 0.168 nan 8.290 nan 0.000 0.508 61 N N 0.825 119.498 118.700 -0.046 0.000 2.177 61 N HA 0.204 4.937 4.740 -0.011 0.000 0.218 61 N C 0.166 175.650 175.510 -0.045 0.000 1.182 61 N CA 0.226 53.255 53.050 -0.035 0.000 0.882 61 N CB 0.759 39.242 38.487 -0.007 0.000 1.052 61 N HN 0.575 nan 8.380 nan 0.000 0.519 62 E N 0.840 120.983 120.200 -0.095 0.000 2.374 62 E HA 0.258 4.601 4.350 -0.011 0.000 0.260 62 E C -0.168 176.314 176.600 -0.197 0.000 1.101 62 E CA 0.155 56.483 56.400 -0.121 0.000 0.907 62 E CB 0.982 30.553 29.700 -0.215 0.000 1.014 62 E HN 0.001 nan 8.360 nan 0.000 0.427 63 Q N 1.275 121.024 119.800 -0.085 0.000 2.269 63 Q HA 0.320 4.654 4.340 -0.011 0.000 0.263 63 Q C -1.405 174.705 176.000 0.183 0.000 0.983 63 Q CA -0.547 55.228 55.803 -0.046 0.000 0.777 63 Q CB 1.114 29.857 28.738 0.009 0.000 1.273 63 Q HN 0.357 nan 8.270 nan 0.000 0.440 64 F N 3.526 123.458 119.950 -0.031 0.000 2.385 64 F HA 0.542 5.062 4.527 -0.011 0.000 0.360 64 F C 0.092 175.868 175.800 -0.039 0.000 1.122 64 F CA -1.184 56.792 58.000 -0.040 0.000 1.090 64 F CB 0.649 39.623 39.000 -0.043 0.000 1.150 64 F HN 0.334 nan 8.300 nan 0.000 0.472 65 I N 2.236 122.887 120.570 0.136 0.000 2.478 65 I HA 0.234 4.398 4.170 -0.011 0.000 0.287 65 I C -0.072 176.046 176.117 0.001 0.000 1.042 65 I CA -0.531 60.798 61.300 0.048 0.000 1.067 65 I CB 2.004 40.015 38.000 0.019 0.000 1.233 65 I HN 0.333 nan 8.210 nan 0.000 0.431 66 S N 3.804 119.496 115.700 -0.013 0.000 2.572 66 S HA 0.435 4.899 4.470 -0.011 0.000 0.279 66 S C 0.364 174.932 174.600 -0.053 0.000 1.341 66 S CA -0.628 57.550 58.200 -0.036 0.000 1.043 66 S CB 1.128 64.308 63.200 -0.033 0.000 0.887 66 S HN 0.688 nan 8.310 nan 0.000 0.516 67 A N 1.799 124.586 122.820 -0.056 0.000 2.363 67 A HA 0.447 4.761 4.320 -0.011 0.000 0.270 67 A C 1.195 178.737 177.584 -0.069 0.000 1.121 67 A CA -0.264 51.732 52.037 -0.069 0.000 0.800 67 A CB 0.222 19.197 19.000 -0.041 0.000 1.052 67 A HN 0.897 nan 8.150 nan 0.000 0.493 68 S N 1.230 116.868 115.700 -0.103 0.000 2.483 68 S HA 0.210 4.674 4.470 -0.011 0.000 0.221 68 S C 0.522 175.085 174.600 -0.061 0.000 1.030 68 S CA 0.566 58.716 58.200 -0.084 0.000 0.925 68 S CB -0.028 63.105 63.200 -0.112 0.000 0.795 68 S HN 0.780 nan 8.310 nan 0.000 0.511 69 K N 0.489 120.842 120.400 -0.077 0.000 2.542 69 K HA 0.524 4.837 4.320 -0.011 0.000 0.259 69 K C -1.832 174.790 176.600 0.037 0.000 0.932 69 K CA -0.343 55.937 56.287 -0.011 0.000 0.820 69 K CB 2.063 34.558 32.500 -0.008 0.000 1.345 69 K HN 0.106 nan 8.250 nan 0.000 0.432 70 S N 3.414 119.183 115.700 0.115 0.000 2.482 70 S HA 0.596 5.059 4.470 -0.011 0.000 0.303 70 S C -0.689 174.023 174.600 0.188 0.000 1.091 70 S CA -0.688 57.621 58.200 0.182 0.000 1.057 70 S CB 0.780 64.142 63.200 0.271 0.000 1.031 70 S HN 0.469 nan 8.310 nan 0.000 0.485 71 I N 2.904 123.613 120.570 0.232 0.000 2.493 71 I HA 0.293 4.457 4.170 -0.011 0.000 0.279 71 I C -0.650 175.637 176.117 0.283 0.000 1.045 71 I CA -0.699 60.745 61.300 0.240 0.000 1.106 71 I CB 1.520 39.686 38.000 0.276 0.000 1.216 71 I HN 0.253 nan 8.210 nan 0.000 0.459 72 V N 5.035 125.038 119.914 0.149 0.000 2.649 72 V HA 0.086 4.199 4.120 -0.011 0.000 0.292 72 V C 0.743 176.904 176.094 0.111 0.000 1.055 72 V CA -0.350 61.999 62.300 0.083 0.000 1.023 72 V CB 0.963 32.754 31.823 -0.054 0.000 0.992 72 V HN 0.604 nan 8.190 nan 0.000 0.480 73 H N 7.791 126.774 119.070 -0.144 0.000 3.064 73 H HA 0.008 4.558 4.556 -0.010 0.000 0.329 73 H C -1.372 173.840 175.328 -0.193 0.000 1.020 73 H CA -0.834 54.924 56.048 -0.485 0.000 1.402 73 H CB 1.529 30.863 29.762 -0.715 0.000 1.379 73 H HN 0.423 nan 8.280 nan 0.000 0.594 74 P HA -0.112 nan 4.420 nan 0.000 0.217 74 P C 0.707 178.022 177.300 0.024 0.000 1.148 74 P CA 1.087 64.092 63.100 -0.158 0.000 0.828 74 P CB 0.352 31.919 31.700 -0.222 0.000 0.783 75 S N -1.847 113.992 115.700 0.231 0.000 2.582 75 S HA 0.080 4.543 4.470 -0.011 0.000 0.234 75 S C 0.277 174.965 174.600 0.148 0.000 0.961 75 S CA -0.629 57.685 58.200 0.189 0.000 0.953 75 S CB -0.929 62.383 63.200 0.186 0.000 0.800 75 S HN 0.114 nan 8.310 nan 0.000 0.471 76 Y N 4.019 124.352 120.300 0.055 0.000 2.721 76 Y HA 0.172 4.714 4.550 -0.012 0.000 0.329 76 Y C 0.118 175.999 175.900 -0.032 0.000 1.211 76 Y CA -0.440 57.644 58.100 -0.027 0.000 1.512 76 Y CB 0.094 38.541 38.460 -0.021 0.000 1.249 76 Y HN 0.063 nan 8.280 nan 0.000 0.549 77 N N 3.885 122.193 118.700 -0.653 0.000 2.518 77 N HA 0.073 4.806 4.740 -0.011 0.000 0.254 77 N C 0.269 175.232 175.510 -0.911 0.000 0.979 77 N CA 0.271 52.947 53.050 -0.624 0.000 0.930 77 N CB 1.248 39.552 38.487 -0.306 0.000 1.152 77 N HN 0.757 nan 8.380 nan 0.000 0.505 78 S N 3.015 118.130 115.700 -0.974 0.000 2.474 78 S HA -0.061 4.402 4.470 -0.011 0.000 0.235 78 S C 1.161 175.566 174.600 -0.326 0.000 0.997 78 S CA 0.521 58.362 58.200 -0.598 0.000 0.949 78 S CB 0.020 63.076 63.200 -0.239 0.000 0.766 78 S HN 0.493 nan 8.310 nan 0.000 0.517 79 N N 2.187 120.703 118.700 -0.305 0.000 2.171 79 N HA -0.041 4.692 4.740 -0.011 0.000 0.184 79 N C 1.907 177.245 175.510 -0.286 0.000 1.021 79 N CA 2.022 54.929 53.050 -0.239 0.000 0.854 79 N CB -0.796 37.579 38.487 -0.186 0.000 0.994 79 N HN 0.820 nan 8.380 nan 0.000 0.426 80 T N -1.950 112.424 114.554 -0.300 0.000 3.022 80 T HA 0.301 4.644 4.350 -0.011 0.000 0.250 80 T C 0.994 175.462 174.700 -0.388 0.000 1.060 80 T CA -0.154 61.751 62.100 -0.324 0.000 1.013 80 T CB 0.160 68.901 68.868 -0.212 0.000 0.982 80 T HN 0.149 nan 8.240 nan 0.000 0.508 81 L N 0.113 121.138 121.223 -0.329 0.000 4.496 81 L HA -0.173 4.160 4.340 -0.011 0.000 0.419 81 L C 0.135 176.996 176.870 -0.014 0.000 1.139 81 L CA 0.184 54.921 54.840 -0.172 0.000 0.975 81 L CB -2.297 39.542 42.059 -0.367 0.000 2.099 81 L HN 0.396 nan 8.230 nan 0.000 0.818 82 N N 1.636 120.295 118.700 -0.068 0.000 2.513 82 N HA 0.192 4.925 4.740 -0.011 0.000 0.268 82 N C 0.576 176.114 175.510 0.047 0.000 1.180 82 N CA 0.978 54.035 53.050 0.012 0.000 0.948 82 N CB 0.245 38.717 38.487 -0.024 0.000 1.083 82 N HN 0.284 nan 8.380 nan 0.000 0.455 83 N N 0.411 119.141 118.700 0.050 0.000 2.783 83 N HA -0.210 4.524 4.740 -0.011 0.000 0.247 83 N C -1.557 173.900 175.510 -0.088 0.000 1.089 83 N CA 0.397 53.359 53.050 -0.147 0.000 0.690 83 N CB -0.982 37.329 38.487 -0.292 0.000 0.991 83 N HN 0.590 nan 8.380 nan 0.000 0.552 84 D N 1.372 121.783 120.400 0.020 0.000 2.551 84 D HA 0.358 4.991 4.640 -0.011 0.000 0.223 84 D C -0.421 175.790 176.300 -0.148 0.000 1.144 84 D CA 0.199 54.217 54.000 0.029 0.000 1.025 84 D CB 0.009 40.931 40.800 0.204 0.000 1.085 84 D HN 0.478 nan 8.370 nan 0.000 0.506 85 I N 1.812 122.216 120.570 -0.277 0.000 2.752 85 I HA 0.440 4.603 4.170 -0.011 0.000 0.295 85 I C -1.817 174.262 176.117 -0.063 0.000 1.219 85 I CA -0.925 60.258 61.300 -0.196 0.000 1.030 85 I CB 1.832 39.609 38.000 -0.371 0.000 1.259 85 I HN 0.135 nan 8.210 nan 0.000 0.423 86 M N 7.589 127.247 119.600 0.097 0.000 2.421 86 M HA 0.526 4.999 4.480 -0.011 0.000 0.287 86 M C -2.280 174.190 176.300 0.283 0.000 1.183 86 M CA -0.621 54.808 55.300 0.214 0.000 0.916 86 M CB 2.266 34.928 32.600 0.102 0.000 1.701 86 M HN 0.540 nan 8.290 nan 0.000 0.470 87 L N 4.861 126.291 121.223 0.345 0.000 2.325 87 L HA 0.644 4.977 4.340 -0.011 0.000 0.278 87 L C -1.043 176.037 176.870 0.350 0.000 1.023 87 L CA -0.686 54.342 54.840 0.314 0.000 0.811 87 L CB 1.978 44.139 42.059 0.168 0.000 1.249 87 L HN 0.673 nan 8.230 nan 0.000 0.431 88 I N 3.190 123.958 120.570 0.329 0.000 2.447 88 I HA 0.337 4.500 4.170 -0.011 0.000 0.287 88 I C -0.412 175.666 176.117 -0.066 0.000 1.023 88 I CA -0.619 60.768 61.300 0.144 0.000 1.083 88 I CB 2.046 40.098 38.000 0.087 0.000 1.245 88 I HN 0.503 nan 8.210 nan 0.000 0.434 89 K N 6.863 127.015 120.400 -0.413 0.000 2.156 89 K HA 0.615 4.928 4.320 -0.011 0.000 0.271 89 K C -1.001 175.312 176.600 -0.479 0.000 0.995 89 K CA -0.595 55.118 56.287 -0.956 0.000 0.890 89 K CB 1.250 32.893 32.500 -1.429 0.000 1.073 89 K HN 0.544 nan 8.250 nan 0.000 0.454 90 L N 4.573 125.540 121.223 -0.427 0.000 2.350 90 L HA 0.218 4.551 4.340 -0.011 0.000 0.275 90 L C 1.355 178.104 176.870 -0.203 0.000 1.099 90 L CA -0.376 54.326 54.840 -0.229 0.000 0.808 90 L CB 1.032 42.998 42.059 -0.154 0.000 1.149 90 L HN 0.723 nan 8.230 nan 0.000 0.442 91 K N 0.751 121.074 120.400 -0.128 0.000 2.152 91 K HA -0.092 4.222 4.320 -0.011 0.000 0.206 91 K C 0.463 177.013 176.600 -0.083 0.000 1.048 91 K CA 1.164 57.393 56.287 -0.097 0.000 0.933 91 K CB 0.025 32.488 32.500 -0.062 0.000 0.721 91 K HN 0.765 nan 8.250 nan 0.000 0.447 92 S N -1.042 114.612 115.700 -0.076 0.000 2.564 92 S HA 0.629 5.092 4.470 -0.011 0.000 0.274 92 S C -0.801 173.766 174.600 -0.055 0.000 1.124 92 S CA -1.173 56.994 58.200 -0.055 0.000 0.869 92 S CB 2.039 65.220 63.200 -0.033 0.000 1.105 92 S HN 0.121 nan 8.310 nan 0.000 0.472 93 A N 1.427 124.224 122.820 -0.039 0.000 2.477 93 A HA 0.660 4.973 4.320 -0.011 0.000 0.246 93 A C 0.795 178.373 177.584 -0.009 0.000 1.078 93 A CA 0.011 52.034 52.037 -0.023 0.000 0.770 93 A CB -0.605 18.391 19.000 -0.006 0.000 1.011 93 A HN 1.692 nan 8.150 nan 0.000 0.494 94 A N 2.202 125.024 122.820 0.002 0.000 2.351 94 A HA 0.506 4.819 4.320 -0.011 0.000 0.257 94 A C 0.784 178.378 177.584 0.016 0.000 1.087 94 A CA 0.263 52.308 52.037 0.013 0.000 0.798 94 A CB 0.180 19.197 19.000 0.029 0.000 1.033 94 A HN 1.320 nan 8.150 nan 0.000 0.488 95 S N 1.865 117.573 115.700 0.013 0.000 2.400 95 S HA 0.415 4.879 4.470 -0.011 0.000 0.295 95 S C -0.128 174.483 174.600 0.019 0.000 1.113 95 S CA -0.546 57.661 58.200 0.012 0.000 1.064 95 S CB -0.935 62.266 63.200 0.002 0.000 0.990 95 S HN 0.477 nan 8.310 nan 0.000 0.502 96 L N 5.788 127.026 121.223 0.026 0.000 2.410 96 L HA 0.345 4.678 4.340 -0.011 0.000 0.273 96 L C 0.451 177.337 176.870 0.027 0.000 1.152 96 L CA -0.380 54.480 54.840 0.034 0.000 0.855 96 L CB 0.030 42.113 42.059 0.040 0.000 1.129 96 L HN 0.782 nan 8.230 nan 0.000 0.463 97 N N -0.624 118.094 118.700 0.029 0.000 3.522 97 N HA 0.175 4.908 4.740 -0.011 0.000 0.328 97 N C 0.343 175.870 175.510 0.028 0.000 1.623 97 N CA -0.233 52.831 53.050 0.024 0.000 0.812 97 N CB 0.365 38.861 38.487 0.015 0.000 2.008 97 N HN 0.292 nan 8.380 nan 0.000 0.601 98 S N -1.020 114.694 115.700 0.023 0.000 2.447 98 S HA -0.021 4.442 4.470 -0.011 0.000 0.233 98 S C 1.135 175.750 174.600 0.024 0.000 1.006 98 S CA 0.574 58.789 58.200 0.024 0.000 0.957 98 S CB -0.405 62.806 63.200 0.018 0.000 0.773 98 S HN 0.544 nan 8.310 nan 0.000 0.507 99 R N 0.045 120.557 120.500 0.021 0.000 2.308 99 R HA 0.355 4.688 4.340 -0.011 0.000 0.202 99 R C -0.728 175.588 176.300 0.026 0.000 0.898 99 R CA 0.124 56.236 56.100 0.019 0.000 1.046 99 R CB 0.774 31.083 30.300 0.015 0.000 1.026 99 R HN 0.262 nan 8.270 nan 0.000 0.512 100 V N 1.271 121.207 119.914 0.036 0.000 2.398 100 V HA 0.605 4.718 4.120 -0.011 0.000 0.282 100 V C -0.715 175.418 176.094 0.064 0.000 1.014 100 V CA -0.742 61.588 62.300 0.050 0.000 0.838 100 V CB 1.314 33.163 31.823 0.045 0.000 1.018 100 V HN 0.198 nan 8.190 nan 0.000 0.432 101 A N 3.393 126.267 122.820 0.091 0.000 2.556 101 A HA 0.958 5.271 4.320 -0.011 0.000 0.294 101 A C -0.076 177.602 177.584 0.157 0.000 1.091 101 A CA -0.380 51.722 52.037 0.109 0.000 0.704 101 A CB 2.056 21.120 19.000 0.107 0.000 1.300 101 A HN 0.926 nan 8.150 nan 0.000 0.406 102 S N 0.030 115.807 115.700 0.129 0.000 2.632 102 S HA 0.679 5.143 4.470 -0.011 0.000 0.271 102 S C -0.270 174.388 174.600 0.095 0.000 1.260 102 S CA -0.340 57.936 58.200 0.126 0.000 1.010 102 S CB 1.026 64.279 63.200 0.088 0.000 0.965 102 S HN 1.286 nan 8.310 nan 0.000 0.534 103 I N 1.361 121.944 120.570 0.020 0.000 2.441 103 I HA 0.456 4.619 4.170 -0.011 0.000 0.295 103 I C -0.113 175.946 176.117 -0.098 0.000 0.994 103 I CA -0.211 60.992 61.300 -0.161 0.000 1.144 103 I CB 1.737 39.398 38.000 -0.565 0.000 1.314 103 I HN 0.786 nan 8.210 nan 0.000 0.445 104 S N 6.793 122.439 115.700 -0.090 0.000 2.562 104 S HA 0.416 4.880 4.470 -0.011 0.000 0.281 104 S C -0.036 174.533 174.600 -0.052 0.000 1.333 104 S CA -0.464 57.705 58.200 -0.051 0.000 1.052 104 S CB 0.297 63.474 63.200 -0.040 0.000 0.884 104 S HN 0.491 nan 8.310 nan 0.000 0.506 105 L N 4.364 125.572 121.223 -0.024 0.000 2.399 105 L HA 0.396 4.730 4.340 -0.011 0.000 0.266 105 L C -1.725 175.140 176.870 -0.008 0.000 1.114 105 L CA -2.001 52.835 54.840 -0.007 0.000 0.804 105 L CB 0.510 42.574 42.059 0.008 0.000 1.146 105 L HN 0.408 nan 8.230 nan 0.000 0.451 106 P HA 0.102 nan 4.420 nan 0.000 0.274 106 P C -0.060 177.239 177.300 -0.001 0.000 1.237 106 P CA -0.325 62.772 63.100 -0.006 0.000 0.793 106 P CB 1.179 32.876 31.700 -0.004 0.000 0.977 107 T N -2.892 111.656 114.554 -0.010 0.000 3.000 107 T HA 0.148 4.492 4.350 -0.011 0.000 0.248 107 T C 0.821 175.515 174.700 -0.011 0.000 1.034 107 T CA 0.184 62.279 62.100 -0.008 0.000 1.060 107 T CB -0.308 68.553 68.868 -0.011 0.000 0.983 107 T HN 0.598 nan 8.240 nan 0.000 0.482 108 S N -0.229 115.460 115.700 -0.018 0.000 2.595 108 S HA 0.642 5.105 4.470 -0.011 0.000 0.281 108 S C -0.333 174.246 174.600 -0.036 0.000 1.117 108 S CA -1.008 57.178 58.200 -0.025 0.000 0.873 108 S CB 1.042 64.225 63.200 -0.028 0.000 1.108 108 S HN 0.380 nan 8.310 nan 0.000 0.477 109 c N 2.157 120.732 118.600 -0.043 0.000 2.657 109 c HA 0.741 5.304 4.570 -0.011 0.000 0.404 109 c C 1.505 175.536 174.090 -0.099 0.000 1.291 109 c CA -0.150 56.139 56.329 -0.067 0.000 2.218 109 c CB -0.422 42.051 42.510 -0.062 0.000 2.687 109 c HN 1.069 nan 8.230 nan 0.000 0.634 110 A N 2.731 125.455 122.820 -0.159 0.000 2.386 110 A HA 0.483 4.796 4.320 -0.011 0.000 0.248 110 A C 0.369 177.850 177.584 -0.172 0.000 1.082 110 A CA 0.045 51.973 52.037 -0.182 0.000 0.789 110 A CB 0.143 18.981 19.000 -0.271 0.000 1.025 110 A HN 0.891 nan 8.150 nan 0.000 0.490 111 S N 0.391 116.012 115.700 -0.133 0.000 2.554 111 S HA 0.550 5.014 4.470 -0.011 0.000 0.278 111 S C 0.524 175.056 174.600 -0.113 0.000 1.242 111 S CA -0.071 58.066 58.200 -0.104 0.000 1.051 111 S CB 1.359 64.516 63.200 -0.072 0.000 0.986 111 S HN 1.238 nan 8.310 nan 0.000 0.502 112 A N 1.524 124.291 122.820 -0.089 0.000 2.540 112 A HA 0.497 4.810 4.320 -0.011 0.000 0.239 112 A C 1.497 179.043 177.584 -0.064 0.000 1.061 112 A CA 0.437 52.431 52.037 -0.073 0.000 0.758 112 A CB -0.947 18.027 19.000 -0.042 0.000 0.991 112 A HN 1.757 nan 8.150 nan 0.000 0.502 113 G N 1.598 110.359 108.800 -0.065 0.000 2.234 113 G HA2 -0.207 3.747 3.960 -0.011 0.000 0.235 113 G HA3 -0.207 3.747 3.960 -0.011 0.000 0.235 113 G C 0.524 175.386 174.900 -0.062 0.000 0.997 113 G CA 0.366 45.431 45.100 -0.058 0.000 0.623 113 G HN 1.217 nan 8.290 nan 0.000 0.514 114 T N 1.422 115.931 114.554 -0.075 0.000 2.916 114 T HA 0.426 4.769 4.350 -0.011 0.000 0.303 114 T C 0.332 174.993 174.700 -0.064 0.000 1.025 114 T CA 0.578 62.636 62.100 -0.070 0.000 1.142 114 T CB 1.487 70.301 68.868 -0.090 0.000 0.947 114 T HN 0.458 nan 8.240 nan 0.000 0.544 115 Q N 2.032 121.808 119.800 -0.040 0.000 2.279 115 Q HA 0.383 4.716 4.340 -0.011 0.000 0.256 115 Q C -1.010 174.981 176.000 -0.015 0.000 0.937 115 Q CA -0.182 55.608 55.803 -0.021 0.000 0.933 115 Q CB 0.187 28.927 28.738 0.003 0.000 1.189 115 Q HN 0.791 nan 8.270 nan 0.000 0.417 116 c N 2.763 121.356 118.600 -0.011 0.000 2.771 116 c HA 0.683 5.246 4.570 -0.011 0.000 0.333 116 c C -0.926 173.181 174.090 0.029 0.000 1.267 116 c CA -1.060 55.266 56.329 -0.005 0.000 1.721 116 c CB 1.009 43.498 42.510 -0.035 0.000 2.222 116 c HN 0.848 nan 8.230 nan 0.000 0.485 117 L N 2.120 123.368 121.223 0.041 0.000 2.280 117 L HA 0.678 5.012 4.340 -0.011 0.000 0.287 117 L C -0.770 176.125 176.870 0.042 0.000 1.023 117 L CA 0.056 54.937 54.840 0.068 0.000 0.819 117 L CB 0.144 42.266 42.059 0.105 0.000 1.212 117 L HN 0.555 nan 8.230 nan 0.000 0.420 118 I N 4.338 124.917 120.570 0.015 0.000 2.441 118 I HA 0.618 4.782 4.170 -0.011 0.000 0.295 118 I C -0.204 175.887 176.117 -0.045 0.000 0.994 118 I CA -0.369 60.928 61.300 -0.005 0.000 1.144 118 I CB 1.900 39.894 38.000 -0.009 0.000 1.314 118 I HN 0.751 nan 8.210 nan 0.000 0.445 119 S N 3.313 118.978 115.700 -0.058 0.000 2.588 119 S HA 1.004 5.467 4.470 -0.011 0.000 0.275 119 S C -0.531 173.951 174.600 -0.196 0.000 1.130 119 S CA -0.729 57.361 58.200 -0.182 0.000 0.855 119 S CB 2.525 65.572 63.200 -0.255 0.000 1.116 119 S HN 1.123 nan 8.310 nan 0.000 0.472 120 G N -0.321 108.266 108.800 -0.356 0.000 2.316 120 G HA2 0.376 4.329 3.960 -0.011 0.000 0.296 120 G HA3 0.376 4.329 3.960 -0.011 0.000 0.296 120 G C -1.431 173.233 174.900 -0.395 0.000 1.399 120 G CA -0.812 44.095 45.100 -0.322 0.000 0.833 120 G HN 0.642 nan 8.290 nan 0.000 0.565 121 W N 1.250 122.512 121.300 -0.063 0.000 3.067 121 W HA 0.402 5.057 4.660 -0.008 0.000 0.417 121 W C 1.048 177.614 176.519 0.078 0.000 1.029 121 W CA -0.102 57.174 57.345 -0.117 0.000 1.992 121 W CB 0.812 29.988 29.460 -0.472 0.000 1.122 121 W HN 0.802 nan 8.180 nan 0.000 0.681 122 G N 1.107 110.072 108.800 0.276 0.000 2.621 122 G HA2 -0.059 3.894 3.960 -0.011 0.000 0.271 122 G HA3 -0.059 3.894 3.960 -0.011 0.000 0.271 122 G C 0.107 175.029 174.900 0.037 0.000 1.236 122 G CA -0.447 44.832 45.100 0.299 0.000 0.958 122 G HN -0.064 nan 8.290 nan 0.000 0.512 123 N N -0.677 117.895 118.700 -0.213 0.000 2.293 123 N HA -0.045 4.688 4.740 -0.011 0.000 0.253 123 N C 1.447 176.815 175.510 -0.237 0.000 1.248 123 N CA 0.884 53.592 53.050 -0.570 0.000 0.845 123 N CB 0.878 39.106 38.487 -0.431 0.000 1.073 123 N HN 0.505 nan 8.380 nan 0.000 0.464 124 T N -0.724 113.696 114.554 -0.223 0.000 3.054 124 T HA 0.237 4.580 4.350 -0.011 0.000 0.255 124 T C 0.214 174.863 174.700 -0.085 0.000 1.035 124 T CA -0.107 61.927 62.100 -0.111 0.000 0.941 124 T CB 0.232 69.052 68.868 -0.080 0.000 1.026 124 T HN 0.176 nan 8.240 nan 0.000 0.533 125 K N 1.282 121.620 120.400 -0.104 0.000 2.164 125 K HA 0.505 4.818 4.320 -0.011 0.000 0.258 125 K C 0.864 177.440 176.600 -0.040 0.000 0.951 125 K CA -0.417 55.832 56.287 -0.063 0.000 0.844 125 K CB 1.959 34.421 32.500 -0.063 0.000 1.099 125 K HN 0.060 nan 8.250 nan 0.000 0.435 126 S N 1.150 116.839 115.700 -0.019 0.000 2.388 126 S HA -0.050 4.414 4.470 -0.011 0.000 0.223 126 S C 0.521 175.123 174.600 0.002 0.000 1.034 126 S CA 0.744 58.943 58.200 -0.003 0.000 0.963 126 S CB 0.201 63.403 63.200 0.003 0.000 0.827 126 S HN 0.621 nan 8.310 nan 0.000 0.481 127 S N 0.324 116.024 115.700 -0.001 0.000 2.622 127 S HA 0.746 5.209 4.470 -0.011 0.000 0.283 127 S C 0.087 174.688 174.600 0.001 0.000 1.197 127 S CA -0.111 58.092 58.200 0.005 0.000 1.146 127 S CB 0.579 63.783 63.200 0.007 0.000 1.007 127 S HN 0.968 nan 8.310 nan 0.000 0.478 128 G N 1.618 110.419 108.800 0.003 0.000 2.298 128 G HA2 0.341 4.294 3.960 -0.011 0.000 0.309 128 G HA3 0.341 4.294 3.960 -0.011 0.000 0.309 128 G C -0.653 174.242 174.900 -0.008 0.000 1.279 128 G CA -0.194 44.909 45.100 0.004 0.000 1.042 128 G HN 1.826 nan 8.290 nan 0.000 0.480 129 T N -3.082 111.468 114.554 -0.007 0.000 2.952 129 T HA 0.816 5.159 4.350 -0.011 0.000 0.305 129 T C -0.658 174.016 174.700 -0.043 0.000 1.064 129 T CA 0.302 62.381 62.100 -0.035 0.000 1.008 129 T CB 1.769 70.683 68.868 0.076 0.000 1.078 129 T HN 2.167 nan 8.240 nan 0.000 0.459 130 S N 1.950 117.543 115.700 -0.179 0.000 2.605 130 S HA 0.521 4.985 4.470 -0.011 0.000 0.279 130 S C -2.005 172.451 174.600 -0.239 0.000 1.166 130 S CA -0.747 57.398 58.200 -0.092 0.000 0.975 130 S CB 0.574 63.745 63.200 -0.049 0.000 1.111 130 S HN 0.666 nan 8.310 nan 0.000 0.465 131 Y N 4.868 125.201 120.300 0.055 0.000 2.331 131 Y HA 0.519 5.063 4.550 -0.010 0.000 0.338 131 Y C -1.595 174.347 175.900 0.070 0.000 0.992 131 Y CA -1.478 56.666 58.100 0.074 0.000 1.121 131 Y CB 1.266 39.779 38.460 0.087 0.000 1.184 131 Y HN 0.500 nan 8.280 nan 0.000 0.469 132 P HA 0.164 nan 4.420 nan 0.000 0.278 132 P C -0.547 176.878 177.300 0.209 0.000 1.258 132 P CA -0.273 62.916 63.100 0.148 0.000 0.811 132 P CB 1.856 33.611 31.700 0.092 0.000 1.063 133 D N -0.574 119.927 120.400 0.168 0.000 2.338 133 D HA 0.042 4.675 4.640 -0.011 0.000 0.208 133 D C 0.788 177.247 176.300 0.266 0.000 0.997 133 D CA 0.678 54.771 54.000 0.155 0.000 0.880 133 D CB 0.445 41.297 40.800 0.087 0.000 0.980 133 D HN 0.255 nan 8.370 nan 0.000 0.509 134 V N -0.062 119.996 119.914 0.240 0.000 2.837 134 V HA 0.393 4.506 4.120 -0.011 0.000 0.310 134 V C 0.141 176.290 176.094 0.090 0.000 1.059 134 V CA -1.211 61.232 62.300 0.238 0.000 1.004 134 V CB 1.706 33.587 31.823 0.095 0.000 1.045 134 V HN -0.141 nan 8.190 nan 0.000 0.465 135 L N 3.340 124.489 121.223 -0.124 0.000 2.455 135 L HA 0.372 4.706 4.340 -0.011 0.000 0.272 135 L C 0.252 176.841 176.870 -0.468 0.000 1.174 135 L CA 0.728 55.129 54.840 -0.731 0.000 0.869 135 L CB -0.108 41.500 42.059 -0.752 0.000 1.130 135 L HN 0.732 nan 8.230 nan 0.000 0.474 136 K N 3.923 124.022 120.400 -0.502 0.000 2.156 136 K HA 0.520 4.834 4.320 -0.011 0.000 0.254 136 K C -1.003 175.321 176.600 -0.460 0.000 0.950 136 K CA -0.412 55.643 56.287 -0.386 0.000 0.849 136 K CB 1.679 34.028 32.500 -0.252 0.000 1.100 136 K HN 0.614 nan 8.250 nan 0.000 0.434 137 c N 1.608 119.829 118.600 -0.632 0.000 2.779 137 c HA 0.701 5.264 4.570 -0.011 0.000 0.314 137 c C -1.019 172.744 174.090 -0.546 0.000 1.231 137 c CA -0.802 55.103 56.329 -0.706 0.000 1.652 137 c CB 1.445 43.306 42.510 -1.082 0.000 2.198 137 c HN 0.745 nan 8.230 nan 0.000 0.483 138 L N 2.727 123.857 121.223 -0.154 0.000 2.505 138 L HA 0.536 4.870 4.340 -0.011 0.000 0.266 138 L C -1.240 175.746 176.870 0.193 0.000 0.954 138 L CA -0.178 54.725 54.840 0.105 0.000 0.852 138 L CB 1.294 43.397 42.059 0.074 0.000 1.282 138 L HN 0.455 nan 8.230 nan 0.000 0.403 139 K N 4.038 124.606 120.400 0.280 0.000 2.248 139 K HA 0.850 5.164 4.320 -0.011 0.000 0.281 139 K C -0.831 175.919 176.600 0.249 0.000 1.054 139 K CA -0.212 56.203 56.287 0.213 0.000 0.903 139 K CB 1.554 34.160 32.500 0.177 0.000 1.077 139 K HN 0.730 nan 8.250 nan 0.000 0.474 140 A N 5.177 128.087 122.820 0.149 0.000 2.486 140 A HA 0.628 4.941 4.320 -0.011 0.000 0.300 140 A C -2.733 174.816 177.584 -0.058 0.000 1.048 140 A CA -1.450 50.634 52.037 0.079 0.000 0.696 140 A CB 1.855 20.917 19.000 0.103 0.000 1.278 140 A HN 0.377 nan 8.150 nan 0.000 0.405 141 P HA 0.460 nan 4.420 nan 0.000 0.284 141 P C -0.588 176.651 177.300 -0.102 0.000 1.258 141 P CA -0.310 62.706 63.100 -0.141 0.000 0.824 141 P CB 1.018 32.610 31.700 -0.181 0.000 1.038 142 I N 2.628 123.158 120.570 -0.066 0.000 2.471 142 I HA 0.086 4.249 4.170 -0.011 0.000 0.286 142 I C 1.029 177.140 176.117 -0.011 0.000 1.079 142 I CA -0.244 61.049 61.300 -0.012 0.000 1.398 142 I CB 0.059 37.980 38.000 -0.131 0.000 1.403 142 I HN 0.138 nan 8.210 nan 0.000 0.530 143 L N 5.329 126.580 121.223 0.046 0.000 2.456 143 L HA 0.260 4.593 4.340 -0.011 0.000 0.257 143 L C 0.864 177.754 176.870 0.034 0.000 1.162 143 L CA -0.532 54.320 54.840 0.019 0.000 0.808 143 L CB 0.895 42.971 42.059 0.028 0.000 1.136 143 L HN 0.679 nan 8.230 nan 0.000 0.466 144 S N -0.980 114.729 115.700 0.016 0.000 2.579 144 S HA 0.011 4.475 4.470 -0.011 0.000 0.275 144 S C 0.412 175.036 174.600 0.041 0.000 1.345 144 S CA -0.669 57.542 58.200 0.018 0.000 1.031 144 S CB 0.966 64.170 63.200 0.008 0.000 0.892 144 S HN 0.563 nan 8.310 nan 0.000 0.529 145 D N 1.629 122.055 120.400 0.042 0.000 2.123 145 D HA -0.090 4.543 4.640 -0.011 0.000 0.196 145 D C 2.073 178.403 176.300 0.051 0.000 0.992 145 D CA 1.663 55.698 54.000 0.059 0.000 0.833 145 D CB -0.624 40.206 40.800 0.049 0.000 0.954 145 D HN 0.591 nan 8.370 nan 0.000 0.455 146 S N -0.330 115.390 115.700 0.034 0.000 2.353 146 S HA -0.163 4.300 4.470 -0.011 0.000 0.222 146 S C 2.098 176.712 174.600 0.024 0.000 1.035 146 S CA 1.789 60.005 58.200 0.027 0.000 1.025 146 S CB -0.242 62.968 63.200 0.016 0.000 0.902 146 S HN 0.130 nan 8.310 nan 0.000 0.440 147 S N 0.102 115.814 115.700 0.019 0.000 2.382 147 S HA -0.135 4.329 4.470 -0.011 0.000 0.228 147 S C 2.124 176.731 174.600 0.012 0.000 1.027 147 S CA 1.088 59.292 58.200 0.007 0.000 0.991 147 S CB -0.921 62.280 63.200 0.002 0.000 0.823 147 S HN 0.758 nan 8.310 nan 0.000 0.469 148 c N 2.180 120.808 118.600 0.047 0.000 2.436 148 c HA -0.058 4.506 4.570 -0.011 0.000 0.277 148 c C 2.478 176.634 174.090 0.110 0.000 1.241 148 c CA 0.996 57.377 56.329 0.087 0.000 1.721 148 c CB -1.068 41.509 42.510 0.112 0.000 2.043 148 c HN 0.552 nan 8.230 nan 0.000 0.472 149 K N 0.478 120.934 120.400 0.093 0.000 2.147 149 K HA -0.080 4.233 4.320 -0.011 0.000 0.205 149 K C 2.159 178.799 176.600 0.067 0.000 1.049 149 K CA 1.687 58.035 56.287 0.101 0.000 0.936 149 K CB -0.194 32.353 32.500 0.079 0.000 0.722 149 K HN 0.417 nan 8.250 nan 0.000 0.446 150 S N 0.677 116.391 115.700 0.025 0.000 2.406 150 S HA -0.045 4.418 4.470 -0.011 0.000 0.228 150 S C 2.041 176.604 174.600 -0.062 0.000 1.020 150 S CA 0.956 59.152 58.200 -0.008 0.000 0.965 150 S CB -0.030 63.161 63.200 -0.015 0.000 0.798 150 S HN 0.424 nan 8.310 nan 0.000 0.488 151 A N 0.084 122.828 122.820 -0.126 0.000 1.968 151 A HA 0.089 4.402 4.320 -0.011 0.000 0.217 151 A C 0.308 177.568 177.584 -0.539 0.000 1.169 151 A CA 0.876 52.692 52.037 -0.369 0.000 0.638 151 A CB -0.241 18.461 19.000 -0.497 0.000 0.812 151 A HN 0.518 nan 8.150 nan 0.000 0.446 152 Y N -0.626 119.703 120.300 0.049 0.000 2.584 152 Y HA 0.350 4.894 4.550 -0.010 0.000 0.358 152 Y C -2.749 173.214 175.900 0.104 0.000 1.028 152 Y CA -3.411 54.755 58.100 0.109 0.000 1.148 152 Y CB 0.124 38.695 38.460 0.185 0.000 1.126 152 Y HN 0.080 nan 8.280 nan 0.000 0.658 153 P HA 0.009 nan 4.420 nan 0.000 0.260 153 P C 0.985 178.357 177.300 0.121 0.000 1.172 153 P CA 1.577 64.744 63.100 0.111 0.000 0.760 153 P CB 0.588 32.328 31.700 0.066 0.000 0.773 154 G N 3.187 112.047 108.800 0.100 0.000 2.225 154 G HA2 -0.317 3.637 3.960 -0.011 0.000 0.267 154 G HA3 -0.317 3.637 3.960 -0.011 0.000 0.267 154 G C 0.545 175.497 174.900 0.087 0.000 1.024 154 G CA 0.398 45.545 45.100 0.078 0.000 0.784 154 G HN 0.622 nan 8.290 nan 0.000 0.507 155 Q N -1.343 118.547 119.800 0.150 0.000 2.179 155 Q HA 0.322 4.656 4.340 -0.011 0.000 0.244 155 Q C 0.572 176.713 176.000 0.234 0.000 0.808 155 Q CA -0.307 55.591 55.803 0.158 0.000 0.955 155 Q CB 1.175 30.052 28.738 0.232 0.000 1.141 155 Q HN 0.485 nan 8.270 nan 0.000 0.485 156 I N 2.789 123.495 120.570 0.227 0.000 2.304 156 I HA 0.177 4.340 4.170 -0.011 0.000 0.291 156 I C 0.804 177.006 176.117 0.142 0.000 1.018 156 I CA 0.072 61.498 61.300 0.211 0.000 1.260 156 I CB 0.690 38.801 38.000 0.185 0.000 1.390 156 I HN 0.073 nan 8.210 nan 0.000 0.475 157 T N 1.552 116.187 114.554 0.136 0.000 2.897 157 T HA 0.237 4.580 4.350 -0.011 0.000 0.278 157 T C 1.245 176.005 174.700 0.099 0.000 0.981 157 T CA -0.219 61.939 62.100 0.096 0.000 0.973 157 T CB 1.253 70.168 68.868 0.079 0.000 1.092 157 T HN 0.570 nan 8.240 nan 0.000 0.543 158 S N 0.147 115.890 115.700 0.072 0.000 2.547 158 S HA -0.046 4.417 4.470 -0.011 0.000 0.235 158 S C 0.960 175.609 174.600 0.081 0.000 0.980 158 S CA 0.131 58.370 58.200 0.065 0.000 0.941 158 S CB -0.643 62.576 63.200 0.031 0.000 0.763 158 S HN 0.702 nan 8.310 nan 0.000 0.532 159 N N 0.986 119.749 118.700 0.104 0.000 2.251 159 N HA 0.374 5.107 4.740 -0.011 0.000 0.217 159 N C -0.440 175.204 175.510 0.225 0.000 1.124 159 N CA 0.246 53.391 53.050 0.157 0.000 0.843 159 N CB 0.268 38.867 38.487 0.187 0.000 1.024 159 N HN 0.544 nan 8.380 nan 0.000 0.501 160 M N 0.236 119.956 119.600 0.199 0.000 2.593 160 M HA 0.492 4.966 4.480 -0.011 0.000 0.290 160 M C -1.359 175.075 176.300 0.223 0.000 1.244 160 M CA -1.056 54.339 55.300 0.158 0.000 0.857 160 M CB 2.664 35.338 32.600 0.124 0.000 1.738 160 M HN -0.040 nan 8.290 nan 0.000 0.461 161 F N -0.991 119.011 119.950 0.086 0.000 2.619 161 F HA 0.817 5.333 4.527 -0.020 0.000 0.308 161 F C -1.604 174.256 175.800 0.099 0.000 1.097 161 F CA -1.227 56.820 58.000 0.078 0.000 0.953 161 F CB 0.749 39.794 39.000 0.075 0.000 1.287 161 F HN 0.541 nan 8.300 nan 0.000 0.446 162 c N 2.436 121.187 118.600 0.252 0.000 2.364 162 c HA 0.985 5.548 4.570 -0.011 0.000 0.356 162 c C 0.216 174.502 174.090 0.326 0.000 1.201 162 c CA 0.050 56.481 56.329 0.169 0.000 2.227 162 c CB 0.591 43.168 42.510 0.111 0.000 2.387 162 c HN 1.131 nan 8.230 nan 0.000 0.546 163 A N 1.645 124.648 122.820 0.304 0.000 2.520 163 A HA 0.962 5.276 4.320 -0.011 0.000 0.298 163 A C -0.186 177.480 177.584 0.137 0.000 1.051 163 A CA 0.399 52.551 52.037 0.191 0.000 0.690 163 A CB 1.232 20.298 19.000 0.109 0.000 1.281 163 A HN 2.125 nan 8.150 nan 0.000 0.402 164 G N -0.219 108.553 108.800 -0.046 0.000 2.247 164 G HA2 0.387 4.341 3.960 -0.011 0.000 0.229 164 G HA3 0.387 4.341 3.960 -0.011 0.000 0.229 164 G C -1.871 172.795 174.900 -0.389 0.000 1.345 164 G CA -0.372 44.695 45.100 -0.055 0.000 1.100 164 G HN 1.291 nan 8.290 nan 0.000 0.473 165 Y N 0.602 120.935 120.300 0.054 0.000 2.329 165 Y HA 0.563 5.118 4.550 0.007 0.000 0.328 165 Y C 1.368 177.283 175.900 0.024 0.000 0.992 165 Y CA -0.850 57.272 58.100 0.035 0.000 1.151 165 Y CB 1.723 40.202 38.460 0.030 0.000 1.150 165 Y HN 0.429 nan 8.280 nan 0.000 0.450 166 L N 1.942 123.228 121.223 0.106 0.000 2.265 166 L HA -0.152 4.181 4.340 -0.011 0.000 0.215 166 L C 2.142 179.052 176.870 0.067 0.000 1.117 166 L CA 1.187 56.062 54.840 0.058 0.000 0.782 166 L CB -0.056 42.015 42.059 0.019 0.000 0.914 166 L HN 0.710 nan 8.230 nan 0.000 0.441 167 E N 1.067 121.328 120.200 0.101 0.000 2.418 167 E HA 0.052 4.396 4.350 -0.011 0.000 0.197 167 E C 1.006 177.641 176.600 0.058 0.000 1.026 167 E CA 0.813 57.255 56.400 0.070 0.000 0.862 167 E CB -0.139 29.604 29.700 0.072 0.000 0.799 167 E HN 0.333 nan 8.360 nan 0.000 0.518 168 G N -0.301 108.549 108.800 0.084 0.000 2.795 168 G HA2 0.038 3.992 3.960 -0.011 0.000 0.664 168 G HA3 0.038 3.992 3.960 -0.011 0.000 0.664 168 G C 0.689 175.607 174.900 0.031 0.000 1.381 168 G CA 0.439 45.576 45.100 0.061 0.000 0.853 168 G HN 0.989 nan 8.290 nan 0.000 0.545 169 G N -1.207 107.603 108.800 0.016 0.000 2.279 169 G HA2 -0.137 3.817 3.960 -0.011 0.000 0.223 169 G HA3 -0.137 3.817 3.960 -0.011 0.000 0.223 169 G C 0.260 175.138 174.900 -0.036 0.000 1.015 169 G CA 1.317 46.404 45.100 -0.021 0.000 0.621 169 G HN 1.357 nan 8.290 nan 0.000 0.506 170 K N 0.618 121.009 120.400 -0.015 0.000 2.507 170 K HA 0.626 4.940 4.320 -0.011 0.000 0.252 170 K C -1.512 175.171 176.600 0.138 0.000 0.943 170 K CA -0.685 55.606 56.287 0.006 0.000 0.808 170 K CB 2.337 34.732 32.500 -0.175 0.000 1.142 170 K HN 0.186 nan 8.250 nan 0.000 0.426 171 D N 0.314 120.784 120.400 0.117 0.000 2.755 171 D HA 0.115 4.749 4.640 -0.011 0.000 0.277 171 D C -1.037 175.334 176.300 0.119 0.000 1.261 171 D CA -0.316 53.772 54.000 0.145 0.000 0.759 171 D CB 1.336 42.206 40.800 0.116 0.000 1.279 171 D HN 0.396 nan 8.370 nan 0.000 0.420 172 S N -0.388 115.401 115.700 0.150 0.000 2.681 172 S HA 0.802 5.265 4.470 -0.011 0.000 0.270 172 S C 0.030 174.682 174.600 0.087 0.000 1.209 172 S CA -0.444 57.836 58.200 0.132 0.000 0.988 172 S CB 1.486 64.812 63.200 0.211 0.000 1.006 172 S HN 0.764 nan 8.310 nan 0.000 0.558 173 c N -0.453 118.201 118.600 0.090 0.000 3.314 173 c HA 0.478 5.042 4.570 -0.011 0.000 0.344 173 c C -0.949 173.222 174.090 0.134 0.000 1.461 173 c CA -0.566 55.813 56.329 0.084 0.000 1.249 173 c CB 0.980 43.515 42.510 0.041 0.000 1.632 173 c HN 1.123 nan 8.230 nan 0.000 0.452 174 Q N 0.748 120.639 119.800 0.151 0.000 2.308 174 Q HA 0.365 4.699 4.340 -0.011 0.000 0.313 174 Q C 1.076 177.274 176.000 0.329 0.000 1.075 174 Q CA 2.042 57.983 55.803 0.230 0.000 0.995 174 Q CB 0.036 28.918 28.738 0.241 0.000 1.107 174 Q HN 1.759 nan 8.270 nan 0.000 0.380 175 G N 3.788 112.786 108.800 0.330 0.000 2.284 175 G HA2 -0.209 3.744 3.960 -0.011 0.000 0.216 175 G HA3 -0.209 3.744 3.960 -0.011 0.000 0.216 175 G C 0.399 175.535 174.900 0.394 0.000 1.009 175 G CA 0.190 45.539 45.100 0.415 0.000 0.625 175 G HN 0.728 nan 8.290 nan 0.000 0.501 176 D N 1.429 121.996 120.400 0.279 0.000 2.348 176 D HA 0.182 4.816 4.640 -0.011 0.000 0.211 176 D C 1.303 177.718 176.300 0.191 0.000 0.998 176 D CA 0.829 54.962 54.000 0.222 0.000 0.873 176 D CB 0.052 40.947 40.800 0.158 0.000 0.925 176 D HN 0.416 nan 8.370 nan 0.000 0.524 177 S N -0.037 115.776 115.700 0.187 0.000 2.642 177 S HA 0.221 4.684 4.470 -0.011 0.000 0.308 177 S C 1.636 176.267 174.600 0.052 0.000 1.255 177 S CA 0.729 59.017 58.200 0.146 0.000 1.057 177 S CB 0.637 63.934 63.200 0.162 0.000 0.785 177 S HN 0.484 nan 8.310 nan 0.000 0.500 178 G N 2.202 111.030 108.800 0.046 0.000 2.225 178 G HA2 -0.198 3.755 3.960 -0.011 0.000 0.254 178 G HA3 -0.198 3.755 3.960 -0.011 0.000 0.254 178 G C 0.471 175.422 174.900 0.086 0.000 0.988 178 G CA 0.040 45.153 45.100 0.022 0.000 0.625 178 G HN 1.188 nan 8.290 nan 0.000 0.527 179 G N 0.792 109.666 108.800 0.123 0.000 2.684 179 G HA2 0.557 4.511 3.960 -0.011 0.000 0.255 179 G HA3 0.557 4.511 3.960 -0.011 0.000 0.255 179 G C -1.751 173.242 174.900 0.154 0.000 1.219 179 G CA -0.090 45.093 45.100 0.139 0.000 0.901 179 G HN 0.393 nan 8.290 nan 0.000 0.548 180 P HA 0.355 nan 4.420 nan 0.000 0.281 180 P C -0.918 176.453 177.300 0.119 0.000 1.249 180 P CA -0.438 62.764 63.100 0.170 0.000 0.810 180 P CB 1.961 33.834 31.700 0.289 0.000 1.008 181 V N 3.037 123.002 119.914 0.085 0.000 2.398 181 V HA 0.175 4.288 4.120 -0.011 0.000 0.282 181 V C 0.109 176.224 176.094 0.034 0.000 1.014 181 V CA -0.629 61.681 62.300 0.016 0.000 0.838 181 V CB 1.782 33.582 31.823 -0.039 0.000 1.018 181 V HN 0.267 nan 8.190 nan 0.000 0.432 182 V N 3.936 123.865 119.914 0.024 0.000 2.435 182 V HA 0.515 4.628 4.120 -0.011 0.000 0.290 182 V C -0.151 175.932 176.094 -0.018 0.000 1.030 182 V CA -0.276 62.012 62.300 -0.021 0.000 0.881 182 V CB 1.664 33.459 31.823 -0.046 0.000 0.983 182 V HN 0.960 nan 8.190 nan 0.000 0.445 183 c N 2.583 121.156 118.600 -0.045 0.000 2.482 183 c HA 0.545 5.108 4.570 -0.011 0.000 0.317 183 c C 0.860 174.920 174.090 -0.050 0.000 1.197 183 c CA -0.823 55.476 56.329 -0.050 0.000 1.432 183 c CB 0.740 43.198 42.510 -0.087 0.000 2.062 183 c HN 1.001 nan 8.230 nan 0.000 0.471 184 S N 1.174 116.854 115.700 -0.035 0.000 3.614 184 S HA -0.123 4.341 4.470 -0.011 0.000 0.360 184 S C 1.198 175.779 174.600 -0.033 0.000 1.023 184 S CA 1.645 59.827 58.200 -0.031 0.000 1.114 184 S CB -1.479 61.698 63.200 -0.038 0.000 0.907 184 S HN 2.496 nan 8.310 nan 0.000 0.470 185 G N -0.464 108.317 108.800 -0.033 0.000 2.168 185 G HA2 -0.321 3.632 3.960 -0.011 0.000 0.257 185 G HA3 -0.321 3.632 3.960 -0.011 0.000 0.257 185 G C -0.206 174.645 174.900 -0.082 0.000 0.997 185 G CA 0.808 45.880 45.100 -0.046 0.000 0.708 185 G HN 0.560 nan 8.290 nan 0.000 0.520 186 K N -0.676 119.673 120.400 -0.086 0.000 2.371 186 K HA 0.558 4.872 4.320 -0.011 0.000 0.251 186 K C -0.459 176.083 176.600 -0.097 0.000 0.934 186 K CA -1.380 54.854 56.287 -0.088 0.000 0.798 186 K CB 2.148 34.615 32.500 -0.056 0.000 1.204 186 K HN 0.232 nan 8.250 nan 0.000 0.427 187 L N 3.677 124.842 121.223 -0.096 0.000 2.454 187 L HA 0.060 4.393 4.340 -0.011 0.000 0.284 187 L C 0.877 177.761 176.870 0.023 0.000 1.139 187 L CA 0.794 55.600 54.840 -0.056 0.000 0.911 187 L CB 0.134 42.167 42.059 -0.044 0.000 1.262 187 L HN 0.430 nan 8.230 nan 0.000 0.453 188 Q N 3.546 123.370 119.800 0.038 0.000 2.396 188 Q HA 0.384 4.717 4.340 -0.011 0.000 0.209 188 Q C 0.570 176.734 176.000 0.274 0.000 0.906 188 Q CA 0.619 56.465 55.803 0.071 0.000 0.927 188 Q CB 1.144 29.841 28.738 -0.069 0.000 1.069 188 Q HN 0.776 nan 8.270 nan 0.000 0.523 189 G N 0.154 109.136 108.800 0.304 0.000 2.690 189 G HA2 0.673 4.626 3.960 -0.011 0.000 0.291 189 G HA3 0.673 4.626 3.960 -0.011 0.000 0.291 189 G C -1.385 173.656 174.900 0.236 0.000 1.403 189 G CA -0.588 44.754 45.100 0.402 0.000 0.864 189 G HN 0.018 nan 8.290 nan 0.000 0.480 190 I N 0.643 121.352 120.570 0.231 0.000 2.466 190 I HA 0.248 4.412 4.170 -0.011 0.000 0.289 190 I C -0.045 176.236 176.117 0.274 0.000 1.026 190 I CA -1.092 60.331 61.300 0.206 0.000 1.078 190 I CB 2.418 40.501 38.000 0.139 0.000 1.249 190 I HN 0.151 nan 8.210 nan 0.000 0.429 191 V N 5.111 125.206 119.914 0.302 0.000 2.452 191 V HA -0.049 4.064 4.120 -0.011 0.000 0.286 191 V C 0.904 177.077 176.094 0.132 0.000 0.995 191 V CA 0.781 63.235 62.300 0.256 0.000 1.116 191 V CB 0.512 32.480 31.823 0.243 0.000 0.954 191 V HN 0.976 nan 8.190 nan 0.000 0.473 192 S N 5.219 120.896 115.700 -0.039 0.000 2.877 192 S HA 0.329 4.792 4.470 -0.011 0.000 0.230 192 S C 0.168 174.862 174.600 0.158 0.000 0.999 192 S CA 0.134 58.424 58.200 0.149 0.000 0.866 192 S CB 0.480 63.768 63.200 0.147 0.000 0.819 192 S HN 0.889 nan 8.310 nan 0.000 0.607 193 W N -0.473 120.644 121.300 -0.304 0.000 2.871 193 W HA 0.614 5.274 4.660 -0.000 0.000 0.416 193 W C -0.199 176.119 176.519 -0.335 0.000 1.108 193 W CA -0.312 56.856 57.345 -0.295 0.000 1.179 193 W CB 0.151 29.428 29.460 -0.305 0.000 1.479 193 W HN 0.565 nan 8.180 nan 0.000 0.598 194 G N 0.009 108.813 108.800 0.007 0.000 2.336 194 G HA2 0.373 4.326 3.960 -0.011 0.000 0.286 194 G HA3 0.373 4.326 3.960 -0.011 0.000 0.286 194 G C -1.860 173.143 174.900 0.172 0.000 1.269 194 G CA -0.025 44.960 45.100 -0.191 0.000 0.873 194 G HN 0.889 nan 8.290 nan 0.000 0.494 195 S N 0.242 116.084 115.700 0.238 0.000 2.542 195 S HA 0.638 5.102 4.470 -0.011 0.000 0.245 195 S C 0.622 175.312 174.600 0.151 0.000 1.325 195 S CA 1.186 59.535 58.200 0.249 0.000 1.176 195 S CB -0.228 63.183 63.200 0.352 0.000 1.045 195 S HN 2.628 nan 8.310 nan 0.000 0.481 196 G N 2.727 111.594 108.800 0.112 0.000 2.632 196 G HA2 -0.180 3.774 3.960 -0.011 0.000 0.224 196 G HA3 -0.180 3.774 3.960 -0.011 0.000 0.224 196 G C -0.495 174.448 174.900 0.071 0.000 1.341 196 G CA -0.287 44.862 45.100 0.081 0.000 0.880 196 G HN 1.152 nan 8.290 nan 0.000 0.566 197 c N -0.181 118.453 118.600 0.056 0.000 2.481 197 c HA 0.842 5.405 4.570 -0.011 0.000 0.324 197 c C 1.160 175.277 174.090 0.045 0.000 1.170 197 c CA 0.888 57.247 56.329 0.049 0.000 1.361 197 c CB 0.411 42.944 42.510 0.037 0.000 1.977 197 c HN 2.702 nan 8.230 nan 0.000 0.459 198 A N 2.426 125.280 122.820 0.056 0.000 2.826 198 A HA -0.178 4.136 4.320 -0.011 0.000 0.274 198 A C 0.277 177.889 177.584 0.047 0.000 1.443 198 A CA 0.982 53.053 52.037 0.055 0.000 0.833 198 A CB -1.446 17.575 19.000 0.035 0.000 1.023 198 A HN 0.846 nan 8.150 nan 0.000 0.600 199 Q N -0.089 119.741 119.800 0.049 0.000 2.299 199 Q HA 0.358 4.692 4.340 -0.011 0.000 0.246 199 Q C 0.371 176.390 176.000 0.033 0.000 0.935 199 Q CA -0.189 55.637 55.803 0.038 0.000 0.887 199 Q CB 0.865 29.628 28.738 0.041 0.000 1.223 199 Q HN 0.595 nan 8.270 nan 0.000 0.439 200 K N 1.456 121.869 120.400 0.021 0.000 2.448 200 K HA -0.058 4.255 4.320 -0.011 0.000 0.278 200 K C -0.160 176.434 176.600 -0.009 0.000 1.009 200 K CA 0.539 56.835 56.287 0.015 0.000 0.995 200 K CB 0.107 32.614 32.500 0.011 0.000 0.917 200 K HN 0.672 nan 8.250 nan 0.000 0.481 201 N N 1.518 120.206 118.700 -0.019 0.000 2.828 201 N HA -0.169 4.564 4.740 -0.011 0.000 0.248 201 N C -1.175 174.248 175.510 -0.144 0.000 1.044 201 N CA 0.640 53.648 53.050 -0.069 0.000 0.851 201 N CB -0.289 38.157 38.487 -0.069 0.000 1.136 201 N HN 0.458 nan 8.380 nan 0.000 0.572 202 K N 0.093 120.442 120.400 -0.086 0.000 2.753 202 K HA 0.284 4.598 4.320 -0.011 0.000 0.185 202 K C -2.551 174.083 176.600 0.058 0.000 1.071 202 K CA -1.154 55.078 56.287 -0.092 0.000 0.999 202 K CB 1.508 34.012 32.500 0.007 0.000 1.244 202 K HN 0.138 nan 8.250 nan 0.000 0.594 203 P HA 0.101 nan 4.420 nan 0.000 0.274 203 P C 0.400 177.741 177.300 0.068 0.000 1.246 203 P CA -0.188 62.969 63.100 0.095 0.000 0.795 203 P CB 0.923 32.670 31.700 0.078 0.000 1.006 204 G N 0.078 108.886 108.800 0.013 0.000 2.491 204 G HA2 0.389 4.343 3.960 -0.011 0.000 0.242 204 G HA3 0.389 4.343 3.960 -0.011 0.000 0.242 204 G C -0.508 174.041 174.900 -0.584 0.000 1.266 204 G CA -0.340 44.591 45.100 -0.283 0.000 0.844 204 G HN 0.352 nan 8.290 nan 0.000 0.571 205 V N 1.745 120.990 119.914 -1.114 0.000 2.513 205 V HA 0.512 4.625 4.120 -0.011 0.000 0.299 205 V C -0.946 174.359 176.094 -1.314 0.000 1.035 205 V CA -0.627 60.963 62.300 -1.182 0.000 0.889 205 V CB 1.134 31.828 31.823 -1.882 0.000 0.988 205 V HN 0.643 nan 8.190 nan 0.000 0.440 206 Y N 0.423 120.296 120.300 -0.711 0.000 2.499 206 Y HA 0.492 5.032 4.550 -0.017 0.000 0.347 206 Y C 0.705 176.312 175.900 -0.488 0.000 0.987 206 Y CA -0.945 56.764 58.100 -0.652 0.000 1.044 206 Y CB 1.789 39.663 38.460 -0.976 0.000 1.245 206 Y HN 0.529 nan 8.280 nan 0.000 0.461 207 T N 2.513 117.055 114.554 -0.019 0.000 2.888 207 T HA 0.049 4.392 4.350 -0.011 0.000 0.301 207 T C 0.071 174.941 174.700 0.282 0.000 1.001 207 T CA -0.437 61.738 62.100 0.125 0.000 1.147 207 T CB 0.141 69.069 68.868 0.099 0.000 0.931 207 T HN 0.386 nan 8.240 nan 0.000 0.541 208 K N 4.112 124.762 120.400 0.416 0.000 2.171 208 K HA 0.185 4.499 4.320 -0.011 0.000 0.274 208 K C 1.100 177.974 176.600 0.456 0.000 1.110 208 K CA -0.332 56.268 56.287 0.522 0.000 0.952 208 K CB -0.114 32.631 32.500 0.409 0.000 1.309 208 K HN 0.398 nan 8.250 nan 0.000 0.414 209 V N 3.187 123.351 119.914 0.418 0.000 2.380 209 V HA -0.384 3.729 4.120 -0.011 0.000 0.251 209 V C 2.382 178.654 176.094 0.297 0.000 1.063 209 V CA 2.039 64.573 62.300 0.391 0.000 1.055 209 V CB -1.089 30.888 31.823 0.257 0.000 0.657 209 V HN 0.999 nan 8.190 nan 0.000 0.455 210 c N 0.453 119.152 118.600 0.166 0.000 2.409 210 c HA -0.108 4.455 4.570 -0.011 0.000 0.284 210 c C 2.197 176.299 174.090 0.021 0.000 1.354 210 c CA 0.775 57.149 56.329 0.075 0.000 1.787 210 c CB -1.721 40.802 42.510 0.023 0.000 1.900 210 c HN 0.590 nan 8.230 nan 0.000 0.520 211 N N -0.129 118.537 118.700 -0.057 0.000 2.467 211 N HA 0.072 4.805 4.740 -0.011 0.000 0.184 211 N C 0.589 175.811 175.510 -0.481 0.000 1.106 211 N CA 0.853 53.715 53.050 -0.313 0.000 0.892 211 N CB -0.310 37.870 38.487 -0.512 0.000 0.969 211 N HN 0.768 nan 8.380 nan 0.000 0.454 212 Y N -1.183 119.205 120.300 0.146 0.000 2.557 212 Y HA 0.262 4.804 4.550 -0.013 0.000 0.247 212 Y C 1.785 177.841 175.900 0.261 0.000 1.164 212 Y CA -0.284 57.966 58.100 0.251 0.000 1.218 212 Y CB 0.190 38.833 38.460 0.305 0.000 1.210 212 Y HN -0.209 nan 8.280 nan 0.000 0.529 213 V N -0.779 119.275 119.914 0.232 0.000 2.392 213 V HA -0.297 3.816 4.120 -0.011 0.000 0.249 213 V C 2.112 178.274 176.094 0.113 0.000 1.059 213 V CA 2.435 64.823 62.300 0.146 0.000 1.051 213 V CB -0.622 31.246 31.823 0.076 0.000 0.658 213 V HN 0.367 nan 8.190 nan 0.000 0.455 214 S N -1.415 114.361 115.700 0.126 0.000 2.368 214 S HA -0.241 4.222 4.470 -0.011 0.000 0.225 214 S C 1.506 176.187 174.600 0.135 0.000 1.030 214 S CA 1.767 60.027 58.200 0.099 0.000 0.999 214 S CB -0.444 62.812 63.200 0.093 0.000 0.844 214 S HN 0.815 nan 8.310 nan 0.000 0.459 215 W N 2.364 123.702 121.300 0.064 0.000 2.381 215 W HA -0.015 4.638 4.660 -0.012 0.000 0.301 215 W C 1.617 178.136 176.519 0.000 0.000 1.205 215 W CA 0.856 58.236 57.345 0.058 0.000 1.285 215 W CB -0.504 29.060 29.460 0.172 0.000 1.133 215 W HN 0.182 nan 8.180 nan 0.000 0.521 216 I N 0.981 121.483 120.570 -0.115 0.000 2.142 216 I HA -0.356 3.807 4.170 -0.011 0.000 0.240 216 I C 2.471 178.319 176.117 -0.449 0.000 1.078 216 I CA 1.822 62.853 61.300 -0.448 0.000 1.343 216 I CB -0.686 37.231 38.000 -0.139 0.000 1.046 216 I HN -0.066 nan 8.210 nan 0.000 0.405 217 K N 0.443 120.700 120.400 -0.238 0.000 2.063 217 K HA -0.230 4.083 4.320 -0.011 0.000 0.208 217 K C 2.166 178.620 176.600 -0.243 0.000 1.048 217 K CA 1.505 57.662 56.287 -0.216 0.000 0.928 217 K CB -0.221 32.214 32.500 -0.108 0.000 0.713 217 K HN 0.434 nan 8.250 nan 0.000 0.442 218 Q N -0.129 119.543 119.800 -0.215 0.000 2.119 218 Q HA -0.102 4.231 4.340 -0.011 0.000 0.201 218 Q C 2.075 177.908 176.000 -0.277 0.000 0.972 218 Q CA 1.599 57.292 55.803 -0.183 0.000 0.847 218 Q CB -0.066 28.613 28.738 -0.098 0.000 0.903 218 Q HN 0.296 nan 8.270 nan 0.000 0.433 219 T N 1.908 116.173 114.554 -0.481 0.000 2.737 219 T HA -0.102 4.241 4.350 -0.011 0.000 0.265 219 T C 1.932 176.290 174.700 -0.569 0.000 1.038 219 T CA 1.340 63.100 62.100 -0.567 0.000 1.144 219 T CB -0.241 68.043 68.868 -0.974 0.000 0.866 219 T HN 0.467 nan 8.240 nan 0.000 0.434 220 I N -0.181 119.936 120.570 -0.756 0.000 3.001 220 I HA 0.221 4.384 4.170 -0.011 0.000 0.268 220 I C 2.365 178.291 176.117 -0.319 0.000 1.267 220 I CA 0.708 61.503 61.300 -0.841 0.000 1.472 220 I CB -0.427 36.894 38.000 -1.133 0.000 1.089 220 I HN 0.073 nan 8.210 nan 0.000 0.468 221 A N 0.598 123.271 122.820 -0.246 0.000 2.169 221 A HA 0.149 4.462 4.320 -0.011 0.000 0.212 221 A C 1.948 179.494 177.584 -0.063 0.000 1.153 221 A CA 0.928 52.894 52.037 -0.119 0.000 0.756 221 A CB -0.223 18.711 19.000 -0.110 0.000 0.813 221 A HN 0.459 nan 8.150 nan 0.000 0.471 222 S N -0.101 115.557 115.700 -0.071 0.000 2.846 222 S HA 0.264 4.727 4.470 -0.011 0.000 0.249 222 S C -0.001 174.619 174.600 0.034 0.000 1.028 222 S CA -0.637 57.552 58.200 -0.018 0.000 1.043 222 S CB 0.036 63.218 63.200 -0.031 0.000 0.990 222 S HN 0.557 nan 8.310 nan 0.000 0.564 223 N N 0.000 118.757 118.700 0.096 0.000 1.763 223 N HA 0.000 4.733 4.740 -0.011 0.000 0.220 223 N CA 0.000 53.190 53.050 0.234 0.000 0.885 223 N CB 0.000 38.690 38.487 0.338 0.000 1.341 223 N HN 0.000 nan 8.380 nan 0.000 0.667