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 2g5n_1_A DATA FIRST_RESID 7 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 7 I HA 0.000 nan 4.170 nan 0.000 0.288 7 I C 0.000 176.104 176.117 -0.022 0.000 1.063 7 I CA 0.000 61.291 61.300 -0.015 0.000 1.566 7 I CB 0.000 37.957 38.000 -0.072 0.000 1.214 8 V N 4.155 124.070 119.914 0.001 0.000 2.435 8 V HA 0.715 4.835 4.120 0.000 0.000 0.290 8 V C 1.118 177.215 176.094 0.006 0.000 1.030 8 V CA 0.503 62.801 62.300 -0.003 0.000 0.881 8 V CB 1.418 33.244 31.823 0.005 0.000 0.983 8 V HN 1.132 nan 8.190 nan 0.000 0.445 9 G N 3.528 112.326 108.800 -0.004 0.000 2.153 9 G HA2 -0.158 3.802 3.960 0.000 0.000 0.252 9 G HA3 -0.158 3.802 3.960 0.000 0.000 0.252 9 G C 0.495 175.406 174.900 0.019 0.000 0.994 9 G CA 0.302 45.400 45.100 -0.003 0.000 0.698 9 G HN 1.288 nan 8.290 nan 0.000 0.521 10 G N -0.672 108.137 108.800 0.015 0.000 2.641 10 G HA2 0.859 4.819 3.960 0.000 0.000 0.239 10 G HA3 0.859 4.819 3.960 0.000 0.000 0.239 10 G C -0.330 174.627 174.900 0.095 0.000 1.402 10 G CA -0.364 44.751 45.100 0.026 0.000 1.046 10 G HN 1.409 nan 8.290 nan 0.000 0.565 11 Y N -3.317 116.962 120.300 -0.035 0.000 2.597 11 Y HA 0.642 5.192 4.550 -0.000 0.000 0.340 11 Y C -0.273 175.598 175.900 -0.047 0.000 1.097 11 Y CA -1.324 56.755 58.100 -0.035 0.000 1.037 11 Y CB 0.643 39.085 38.460 -0.030 0.000 1.305 11 Y HN 0.414 nan 8.280 nan 0.000 0.463 12 T N 2.122 116.721 114.554 0.074 0.000 2.784 12 T HA 0.058 4.408 4.350 0.000 0.000 0.291 12 T C 0.922 175.638 174.700 0.026 0.000 0.942 12 T CA -0.118 61.974 62.100 -0.013 0.000 1.161 12 T CB 0.032 68.921 68.868 0.035 0.000 0.885 12 T HN 0.916 nan 8.240 nan 0.000 0.534 13 c N 2.819 121.323 118.600 -0.160 0.000 2.393 13 c HA 0.288 4.858 4.570 0.000 0.000 0.276 13 c C 1.709 175.820 174.090 0.034 0.000 1.215 13 c CA 0.584 56.857 56.329 -0.092 0.000 1.743 13 c CB -1.619 40.769 42.510 -0.204 0.000 2.044 13 c HN 1.228 nan 8.230 nan 0.000 0.464 14 G N -1.094 107.703 108.800 -0.006 0.000 2.764 14 G HA2 0.458 4.418 3.960 0.000 0.000 0.678 14 G HA3 0.458 4.418 3.960 0.000 0.000 0.678 14 G C -0.518 174.380 174.900 -0.004 0.000 1.341 14 G CA -0.445 44.664 45.100 0.015 0.000 0.836 14 G HN 1.108 nan 8.290 nan 0.000 0.632 15 A N 1.518 124.345 122.820 0.012 0.000 2.563 15 A HA 0.431 4.752 4.320 0.000 0.000 0.256 15 A C 1.407 178.995 177.584 0.007 0.000 1.056 15 A CA 1.476 53.524 52.037 0.018 0.000 0.775 15 A CB -0.753 18.264 19.000 0.028 0.000 0.973 15 A HN 2.197 nan 8.150 nan 0.000 0.516 16 N N 0.934 119.635 118.700 0.001 0.000 2.741 16 N HA -0.176 4.564 4.740 0.000 0.000 0.251 16 N C 0.667 176.153 175.510 -0.040 0.000 1.112 16 N CA 1.224 54.266 53.050 -0.014 0.000 0.750 16 N CB -1.573 36.918 38.487 0.006 0.000 1.119 16 N HN 0.686 nan 8.380 nan 0.000 0.561 17 T N -0.754 113.767 114.554 -0.054 0.000 3.055 17 T HA 0.066 4.416 4.350 0.000 0.000 0.265 17 T C 0.774 175.410 174.700 -0.106 0.000 1.111 17 T CA 0.856 62.927 62.100 -0.049 0.000 1.118 17 T CB 0.396 69.251 68.868 -0.022 0.000 0.909 17 T HN 0.134 nan 8.240 nan 0.000 0.501 18 V N 3.659 123.448 119.914 -0.209 0.000 2.271 18 V HA 0.194 4.314 4.120 0.000 0.000 0.259 18 V C -1.553 174.249 176.094 -0.487 0.000 1.030 18 V CA -1.466 60.559 62.300 -0.458 0.000 0.957 18 V CB 1.080 32.594 31.823 -0.514 0.000 1.186 18 V HN 0.164 nan 8.190 nan 0.000 0.471 19 P HA -0.180 nan 4.420 nan 0.000 0.223 19 P C 0.979 178.245 177.300 -0.056 0.000 1.144 19 P CA 1.461 64.496 63.100 -0.107 0.000 0.783 19 P CB 0.064 31.766 31.700 0.003 0.000 0.771 20 Y N -1.440 118.885 120.300 0.042 0.000 2.462 20 Y HA 0.395 4.946 4.550 0.001 0.000 0.261 20 Y C 1.198 177.136 175.900 0.063 0.000 1.146 20 Y CA -1.135 56.996 58.100 0.051 0.000 1.283 20 Y CB -1.323 37.163 38.460 0.043 0.000 1.090 20 Y HN -0.149 nan 8.280 nan 0.000 0.526 21 Q N 2.110 121.787 119.800 -0.204 0.000 2.297 21 Q HA 0.432 4.772 4.340 0.000 0.000 0.267 21 Q C -1.158 174.928 176.000 0.142 0.000 1.006 21 Q CA -0.092 55.693 55.803 -0.031 0.000 0.896 21 Q CB 1.016 29.625 28.738 -0.215 0.000 1.186 21 Q HN 0.248 nan 8.270 nan 0.000 0.392 22 V N 3.174 123.215 119.914 0.212 0.000 2.960 22 V HA 0.608 4.728 4.120 0.000 0.000 0.315 22 V C -0.733 175.524 176.094 0.272 0.000 1.087 22 V CA -0.755 61.670 62.300 0.208 0.000 0.982 22 V CB 2.278 34.172 31.823 0.118 0.000 1.039 22 V HN 0.835 nan 8.190 nan 0.000 0.437 23 S N 3.449 119.213 115.700 0.107 0.000 2.449 23 S HA 0.667 5.137 4.470 0.000 0.000 0.310 23 S C -0.942 173.541 174.600 -0.195 0.000 1.096 23 S CA -0.610 57.580 58.200 -0.017 0.000 1.095 23 S CB 0.545 63.524 63.200 -0.369 0.000 1.007 23 S HN 0.534 nan 8.310 nan 0.000 0.474 24 L N 5.212 126.187 121.223 -0.412 0.000 2.276 24 L HA 0.507 4.847 4.340 0.000 0.000 0.286 24 L C 0.367 176.796 176.870 -0.735 0.000 1.061 24 L CA -0.633 53.834 54.840 -0.621 0.000 0.807 24 L CB 0.904 42.391 42.059 -0.954 0.000 1.177 24 L HN 0.631 nan 8.230 nan 0.000 0.429 25 N N 1.642 120.132 118.700 -0.349 0.000 2.314 25 N HA 0.274 5.014 4.740 0.000 0.000 0.294 25 N C -0.553 174.872 175.510 -0.142 0.000 1.029 25 N CA -0.263 52.633 53.050 -0.255 0.000 0.845 25 N CB 2.164 40.448 38.487 -0.337 0.000 1.321 25 N HN 0.581 nan 8.380 nan 0.000 0.481 26 S N 1.333 116.849 115.700 -0.307 0.000 2.740 26 S HA 0.431 4.901 4.470 0.000 0.000 0.244 26 S C 0.860 175.116 174.600 -0.574 0.000 1.101 26 S CA 0.122 58.063 58.200 -0.432 0.000 1.123 26 S CB -0.091 62.759 63.200 -0.583 0.000 1.012 26 S HN 0.918 nan 8.310 nan 0.000 0.491 27 G N 0.662 109.232 108.800 -0.383 0.000 2.201 27 G HA2 -0.121 3.839 3.960 0.000 0.000 0.212 27 G HA3 -0.121 3.839 3.960 0.000 0.000 0.212 27 G C -0.229 174.671 174.900 -0.000 0.000 0.994 27 G CA 0.233 45.250 45.100 -0.138 0.000 0.644 27 G HN 1.454 nan 8.290 nan 0.000 0.508 28 Y N -2.468 117.810 120.300 -0.036 0.000 2.687 28 Y HA 0.676 5.226 4.550 0.000 0.000 0.338 28 Y C -0.460 175.444 175.900 0.008 0.000 1.189 28 Y CA -1.408 56.673 58.100 -0.030 0.000 1.097 28 Y CB 0.062 38.506 38.460 -0.028 0.000 1.342 28 Y HN 0.443 nan 8.280 nan 0.000 0.461 29 H N 2.347 121.412 119.070 -0.008 0.000 2.886 29 H HA 0.341 4.897 4.556 0.000 0.000 0.329 29 H C -0.085 175.307 175.328 0.106 0.000 1.044 29 H CA 0.404 56.378 56.048 -0.124 0.000 1.456 29 H CB 0.575 30.205 29.762 -0.220 0.000 1.464 29 H HN 0.668 nan 8.280 nan 0.000 0.573 30 F N 0.992 120.552 119.950 -0.649 0.000 2.880 30 F HA 0.445 4.971 4.527 -0.000 0.000 0.346 30 F C -0.630 174.932 175.800 -0.398 0.000 1.054 30 F CA -0.734 57.063 58.000 -0.338 0.000 1.151 30 F CB -0.018 38.917 39.000 -0.108 0.000 1.066 30 F HN 0.497 nan 8.300 nan 0.000 0.566 31 c N 0.445 118.347 118.600 -1.163 0.000 3.292 31 c HA 0.737 5.307 4.570 0.000 0.000 0.338 31 c C 0.551 174.414 174.090 -0.377 0.000 1.323 31 c CA -0.568 55.418 56.329 -0.571 0.000 1.232 31 c CB 1.156 43.406 42.510 -0.433 0.000 1.517 31 c HN 0.716 nan 8.230 nan 0.000 0.470 32 G N -0.114 108.676 108.800 -0.017 0.000 2.552 32 G HA2 0.831 4.791 3.960 0.000 0.000 0.318 32 G HA3 0.831 4.791 3.960 0.000 0.000 0.318 32 G C -0.289 174.636 174.900 0.042 0.000 1.240 32 G CA 0.198 45.384 45.100 0.142 0.000 1.002 32 G HN 1.466 nan 8.290 nan 0.000 0.493 33 G N -1.762 107.100 108.800 0.102 0.000 2.559 33 G HA2 0.533 4.493 3.960 0.000 0.000 0.291 33 G HA3 0.533 4.493 3.960 0.000 0.000 0.291 33 G C -1.382 173.606 174.900 0.146 0.000 1.424 33 G CA -0.318 44.836 45.100 0.090 0.000 0.786 33 G HN 0.873 nan 8.290 nan 0.000 0.485 34 S N -0.615 115.176 115.700 0.152 0.000 2.557 34 S HA 0.519 4.989 4.470 0.000 0.000 0.291 34 S C -0.855 173.848 174.600 0.171 0.000 1.116 34 S CA -0.500 57.820 58.200 0.200 0.000 0.992 34 S CB 1.744 65.049 63.200 0.176 0.000 1.028 34 S HN 0.742 nan 8.310 nan 0.000 0.484 35 L N 4.869 126.208 121.223 0.193 0.000 2.313 35 L HA 0.441 4.781 4.340 0.000 0.000 0.282 35 L C 0.659 177.613 176.870 0.140 0.000 1.092 35 L CA 0.187 55.123 54.840 0.160 0.000 0.831 35 L CB 0.123 42.274 42.059 0.154 0.000 1.159 35 L HN 0.823 nan 8.230 nan 0.000 0.442 36 I N 1.096 121.747 120.570 0.135 0.000 3.854 36 I HA 0.407 4.577 4.170 0.000 0.000 0.312 36 I C -0.119 176.056 176.117 0.098 0.000 1.273 36 I CA -0.115 61.242 61.300 0.096 0.000 1.298 36 I CB -0.059 37.987 38.000 0.076 0.000 1.071 36 I HN 0.702 nan 8.210 nan 0.000 0.428 37 N N -0.421 118.361 118.700 0.138 0.000 3.227 37 N HA 0.072 4.812 4.740 0.000 0.000 0.241 37 N C 0.401 175.989 175.510 0.129 0.000 1.480 37 N CA -0.097 53.030 53.050 0.128 0.000 0.886 37 N CB 0.662 39.231 38.487 0.136 0.000 1.406 37 N HN -0.084 nan 8.380 nan 0.000 0.514 38 S N -1.137 114.622 115.700 0.098 0.000 2.465 38 S HA -0.214 4.256 4.470 0.000 0.000 0.241 38 S C 0.640 175.263 174.600 0.037 0.000 1.000 38 S CA 1.346 59.584 58.200 0.065 0.000 0.964 38 S CB -0.542 62.686 63.200 0.047 0.000 0.763 38 S HN 0.651 nan 8.310 nan 0.000 0.512 39 Q N -1.376 118.458 119.800 0.058 0.000 2.164 39 Q HA 0.293 4.633 4.340 0.000 0.000 0.226 39 Q C -1.093 174.712 176.000 -0.325 0.000 0.813 39 Q CA -0.233 55.497 55.803 -0.123 0.000 0.978 39 Q CB 0.608 29.256 28.738 -0.150 0.000 1.149 39 Q HN 0.634 nan 8.270 nan 0.000 0.489 40 W N 0.310 121.613 121.300 0.004 0.000 2.915 40 W HA 0.573 5.234 4.660 0.002 0.000 0.337 40 W C -0.845 175.684 176.519 0.015 0.000 1.102 40 W CA -0.661 56.684 57.345 0.000 0.000 1.224 40 W CB 1.492 30.940 29.460 -0.020 0.000 1.416 40 W HN -0.357 nan 8.180 nan 0.000 0.503 41 V N 3.076 123.155 119.914 0.276 0.000 2.680 41 V HA 0.566 4.686 4.120 0.000 0.000 0.309 41 V C -0.724 175.490 176.094 0.200 0.000 1.052 41 V CA -1.122 61.289 62.300 0.187 0.000 0.908 41 V CB 1.958 33.846 31.823 0.108 0.000 1.001 41 V HN 0.285 nan 8.190 nan 0.000 0.431 42 V N 3.362 123.370 119.914 0.157 0.000 2.435 42 V HA 0.751 4.871 4.120 0.000 0.000 0.290 42 V C 0.126 176.287 176.094 0.111 0.000 1.030 42 V CA 0.159 62.545 62.300 0.143 0.000 0.881 42 V CB 1.699 33.599 31.823 0.129 0.000 0.983 42 V HN 0.969 nan 8.190 nan 0.000 0.445 43 S N 2.918 118.674 115.700 0.093 0.000 2.903 43 S HA 0.879 5.349 4.470 0.000 0.000 0.314 43 S C -0.609 173.995 174.600 0.006 0.000 1.177 43 S CA 0.079 58.305 58.200 0.043 0.000 0.859 43 S CB 1.733 64.943 63.200 0.016 0.000 1.265 43 S HN 1.093 nan 8.310 nan 0.000 0.584 44 A N 0.606 123.387 122.820 -0.065 0.000 2.310 44 A HA 0.735 5.055 4.320 0.000 0.000 0.299 44 A C 1.151 178.618 177.584 -0.195 0.000 1.147 44 A CA 0.164 52.121 52.037 -0.133 0.000 0.818 44 A CB 0.397 19.255 19.000 -0.236 0.000 1.096 44 A HN 1.313 nan 8.150 nan 0.000 0.495 45 A N 1.122 123.768 122.820 -0.291 0.000 1.972 45 A HA -0.153 4.167 4.320 0.000 0.000 0.219 45 A C 1.710 179.057 177.584 -0.395 0.000 1.169 45 A CA 1.725 53.464 52.037 -0.496 0.000 0.635 45 A CB -0.944 17.348 19.000 -1.179 0.000 0.810 45 A HN 1.081 nan 8.150 nan 0.000 0.446 46 H N -2.368 116.549 119.070 -0.255 0.000 2.563 46 H HA 0.031 4.587 4.556 -0.000 0.000 0.272 46 H C 1.185 176.568 175.328 0.093 0.000 1.005 46 H CA 1.088 57.149 56.048 0.023 0.000 1.171 46 H CB -0.523 29.322 29.762 0.139 0.000 1.351 46 H HN 0.397 nan 8.280 nan 0.000 0.602 47 c N 0.802 119.307 118.600 -0.159 0.000 2.697 47 c HA 0.080 4.650 4.570 0.000 0.000 0.267 47 c C 0.912 175.074 174.090 0.120 0.000 1.278 47 c CA -0.657 55.679 56.329 0.011 0.000 1.708 47 c CB -1.878 40.615 42.510 -0.029 0.000 1.860 47 c HN 0.625 nan 8.230 nan 0.000 0.589 48 Y N 3.294 123.594 120.300 -0.000 0.000 2.811 48 Y HA 0.212 4.762 4.550 0.000 0.000 0.334 48 Y C 0.300 176.180 175.900 -0.033 0.000 1.247 48 Y CA 1.124 59.227 58.100 0.005 0.000 1.526 48 Y CB 0.120 38.576 38.460 -0.008 0.000 1.284 48 Y HN 0.322 nan 8.280 nan 0.000 0.586 49 K N 3.874 123.520 120.400 -1.256 0.000 2.625 49 K HA 0.365 4.685 4.320 0.000 0.000 0.284 49 K C -1.534 174.553 176.600 -0.854 0.000 0.984 49 K CA -0.746 54.917 56.287 -1.041 0.000 0.865 49 K CB 1.767 33.822 32.500 -0.741 0.000 1.468 49 K HN 0.633 nan 8.250 nan 0.000 0.407 50 S N -0.082 115.302 115.700 -0.527 0.000 2.652 50 S HA 0.560 5.030 4.470 0.000 0.000 0.270 50 S C 0.251 174.721 174.600 -0.216 0.000 1.243 50 S CA 0.962 59.005 58.200 -0.263 0.000 0.999 50 S CB 0.792 63.917 63.200 -0.126 0.000 0.973 50 S HN 1.069 nan 8.310 nan 0.000 0.544 51 G N 2.390 111.109 108.800 -0.135 0.000 2.314 51 G HA2 -0.196 3.764 3.960 0.000 0.000 0.292 51 G HA3 -0.196 3.764 3.960 0.000 0.000 0.292 51 G C -0.155 174.671 174.900 -0.123 0.000 1.059 51 G CA 0.265 45.293 45.100 -0.119 0.000 0.982 51 G HN 0.679 nan 8.290 nan 0.000 0.505 52 I N -0.060 120.456 120.570 -0.090 0.000 2.365 52 I HA 0.334 4.504 4.170 0.000 0.000 0.291 52 I C 0.588 176.669 176.117 -0.059 0.000 1.004 52 I CA -0.323 60.955 61.300 -0.036 0.000 1.311 52 I CB 1.656 39.667 38.000 0.018 0.000 1.401 52 I HN 0.302 nan 8.210 nan 0.000 0.491 53 Q N 5.814 125.562 119.800 -0.085 0.000 2.331 53 Q HA 0.441 4.781 4.340 0.000 0.000 0.267 53 Q C -1.530 174.387 176.000 -0.139 0.000 1.006 53 Q CA -0.694 55.039 55.803 -0.116 0.000 0.818 53 Q CB 2.172 30.810 28.738 -0.167 0.000 1.276 53 Q HN 0.481 nan 8.270 nan 0.000 0.450 54 V N 4.964 124.822 119.914 -0.094 0.000 2.461 54 V HA 0.376 4.496 4.120 0.000 0.000 0.275 54 V C -0.046 176.016 176.094 -0.052 0.000 1.047 54 V CA -0.211 62.043 62.300 -0.078 0.000 0.955 54 V CB 1.148 32.950 31.823 -0.034 0.000 0.988 54 V HN 0.712 nan 8.190 nan 0.000 0.471 55 R N 5.138 125.593 120.500 -0.075 0.000 2.337 55 R HA 0.618 4.958 4.340 0.000 0.000 0.319 55 R C -1.426 174.928 176.300 0.091 0.000 0.954 55 R CA -0.675 55.432 56.100 0.012 0.000 0.840 55 R CB 1.344 31.517 30.300 -0.211 0.000 1.164 55 R HN 0.469 nan 8.270 nan 0.000 0.472 56 L N 0.372 121.688 121.223 0.155 0.000 2.332 56 L HA 0.559 4.899 4.340 0.000 0.000 0.269 56 L C 1.350 178.294 176.870 0.125 0.000 1.016 56 L CA -0.157 54.758 54.840 0.125 0.000 0.809 56 L CB 1.393 43.509 42.059 0.095 0.000 1.280 56 L HN 0.828 nan 8.230 nan 0.000 0.447 57 G N -0.431 108.432 108.800 0.104 0.000 2.198 57 G HA2 -0.206 3.754 3.960 0.000 0.000 0.260 57 G HA3 -0.206 3.754 3.960 0.000 0.000 0.260 57 G C 0.152 175.118 174.900 0.109 0.000 1.025 57 G CA -0.147 45.003 45.100 0.082 0.000 0.769 57 G HN 0.492 nan 8.290 nan 0.000 0.507 58 E N -0.523 119.779 120.200 0.170 0.000 2.313 58 E HA 0.459 4.810 4.350 0.000 0.000 0.272 58 E C 0.665 177.458 176.600 0.322 0.000 1.038 58 E CA -0.129 56.393 56.400 0.203 0.000 0.863 58 E CB 1.812 31.578 29.700 0.111 0.000 1.060 58 E HN 0.303 nan 8.360 nan 0.000 0.402 59 D N 0.661 121.222 120.400 0.268 0.000 3.000 59 D HA -0.060 4.580 4.640 0.000 0.000 0.190 59 D C -0.185 176.326 176.300 0.351 0.000 1.503 59 D CA -0.133 54.045 54.000 0.296 0.000 1.496 59 D CB 0.215 41.100 40.800 0.143 0.000 1.163 59 D HN 0.240 nan 8.370 nan 0.000 0.231 60 N N 1.330 120.137 118.700 0.179 0.000 2.402 60 N HA 0.082 4.822 4.740 0.000 0.000 0.252 60 N C 1.212 176.733 175.510 0.017 0.000 1.118 60 N CA -0.065 53.060 53.050 0.125 0.000 0.945 60 N CB 0.533 39.067 38.487 0.079 0.000 1.147 60 N HN 0.448 nan 8.380 nan 0.000 0.495 61 I N 0.261 120.750 120.570 -0.135 0.000 3.083 61 I HA 0.012 4.182 4.170 0.000 0.000 0.273 61 I C 0.458 176.490 176.117 -0.141 0.000 1.297 61 I CA 0.629 61.753 61.300 -0.293 0.000 1.452 61 I CB -0.104 37.481 38.000 -0.692 0.000 1.078 61 I HN 0.195 nan 8.210 nan 0.000 0.484 62 N N 0.747 119.412 118.700 -0.059 0.000 2.205 62 N HA 0.267 5.007 4.740 0.000 0.000 0.201 62 N C -0.482 175.035 175.510 0.011 0.000 1.128 62 N CA 0.252 53.290 53.050 -0.020 0.000 0.867 62 N CB 1.754 40.238 38.487 -0.006 0.000 0.996 62 N HN 0.173 nan 8.380 nan 0.000 0.503 63 V N 1.119 121.046 119.914 0.021 0.000 2.686 63 V HA 0.297 4.417 4.120 0.000 0.000 0.306 63 V C -0.016 176.103 176.094 0.041 0.000 1.065 63 V CA -0.877 61.442 62.300 0.031 0.000 0.894 63 V CB 2.702 34.542 31.823 0.029 0.000 1.004 63 V HN -0.293 nan 8.190 nan 0.000 0.424 64 V N 4.469 124.405 119.914 0.037 0.000 2.397 64 V HA 0.163 4.283 4.120 0.000 0.000 0.262 64 V C 1.078 177.173 176.094 0.001 0.000 1.047 64 V CA 0.333 62.645 62.300 0.020 0.000 1.003 64 V CB 0.610 32.431 31.823 -0.005 0.000 1.037 64 V HN 1.018 nan 8.190 nan 0.000 0.480 65 E N 3.518 123.720 120.200 0.003 0.000 2.452 65 E HA 0.249 4.599 4.350 0.000 0.000 0.197 65 E C 1.652 178.244 176.600 -0.013 0.000 1.022 65 E CA 0.649 57.051 56.400 0.003 0.000 0.890 65 E CB 0.629 30.341 29.700 0.021 0.000 0.918 65 E HN 1.019 nan 8.360 nan 0.000 0.496 66 G N 1.324 110.102 108.800 -0.037 0.000 2.255 66 G HA2 -0.175 3.785 3.960 0.000 0.000 0.196 66 G HA3 -0.175 3.785 3.960 0.000 0.000 0.196 66 G C 0.623 175.492 174.900 -0.051 0.000 0.998 66 G CA -0.164 44.908 45.100 -0.047 0.000 0.656 66 G HN 0.134 nan 8.290 nan 0.000 0.490 67 N N 1.009 119.686 118.700 -0.039 0.000 2.204 67 N HA 0.219 4.959 4.740 0.000 0.000 0.219 67 N C 0.036 175.523 175.510 -0.038 0.000 1.151 67 N CA 0.203 53.235 53.050 -0.030 0.000 0.867 67 N CB 0.833 39.319 38.487 -0.003 0.000 1.043 67 N HN 0.553 nan 8.380 nan 0.000 0.516 68 E N 0.894 121.043 120.200 -0.086 0.000 2.349 68 E HA 0.263 4.613 4.350 0.000 0.000 0.262 68 E C -0.155 176.334 176.600 -0.184 0.000 1.088 68 E CA 0.133 56.469 56.400 -0.108 0.000 0.899 68 E CB 0.992 30.573 29.700 -0.198 0.000 1.044 68 E HN 0.015 nan 8.360 nan 0.000 0.420 69 Q N 1.359 121.119 119.800 -0.067 0.000 2.269 69 Q HA 0.337 4.677 4.340 0.000 0.000 0.263 69 Q C -1.229 174.898 176.000 0.213 0.000 0.983 69 Q CA -0.193 55.592 55.803 -0.031 0.000 0.777 69 Q CB 1.434 30.180 28.738 0.014 0.000 1.273 69 Q HN 0.493 nan 8.270 nan 0.000 0.440 70 F N 4.100 124.031 119.950 -0.033 0.000 2.388 70 F HA 0.568 5.095 4.527 -0.000 0.000 0.358 70 F C 0.128 175.902 175.800 -0.042 0.000 1.122 70 F CA -0.936 57.039 58.000 -0.043 0.000 1.056 70 F CB 1.073 40.045 39.000 -0.045 0.000 1.155 70 F HN 0.279 nan 8.300 nan 0.000 0.461 71 I N 2.383 123.029 120.570 0.127 0.000 2.499 71 I HA 0.180 4.350 4.170 0.000 0.000 0.288 71 I C -0.325 175.788 176.117 -0.007 0.000 1.048 71 I CA -0.547 60.777 61.300 0.041 0.000 1.062 71 I CB 2.148 40.156 38.000 0.013 0.000 1.238 71 I HN 0.413 nan 8.210 nan 0.000 0.426 72 S N 3.752 119.440 115.700 -0.020 0.000 2.572 72 S HA 0.452 4.922 4.470 0.000 0.000 0.279 72 S C 0.345 174.908 174.600 -0.061 0.000 1.341 72 S CA -0.611 57.563 58.200 -0.043 0.000 1.043 72 S CB 1.141 64.319 63.200 -0.038 0.000 0.887 72 S HN 0.682 nan 8.310 nan 0.000 0.516 73 A N 1.931 124.712 122.820 -0.065 0.000 2.363 73 A HA 0.440 4.760 4.320 0.000 0.000 0.270 73 A C 1.186 178.723 177.584 -0.078 0.000 1.121 73 A CA -0.272 51.716 52.037 -0.080 0.000 0.800 73 A CB 0.226 19.192 19.000 -0.056 0.000 1.052 73 A HN 0.902 nan 8.150 nan 0.000 0.493 74 S N 1.080 116.714 115.700 -0.110 0.000 2.483 74 S HA 0.222 4.692 4.470 0.000 0.000 0.221 74 S C 0.489 175.051 174.600 -0.063 0.000 1.030 74 S CA 0.533 58.680 58.200 -0.088 0.000 0.925 74 S CB -0.029 63.103 63.200 -0.114 0.000 0.795 74 S HN 0.804 nan 8.310 nan 0.000 0.511 75 K N 0.293 120.648 120.400 -0.076 0.000 2.562 75 K HA 0.530 4.850 4.320 0.000 0.000 0.267 75 K C -1.880 174.745 176.600 0.041 0.000 0.938 75 K CA -0.366 55.918 56.287 -0.005 0.000 0.840 75 K CB 1.991 34.494 32.500 0.005 0.000 1.390 75 K HN 0.094 nan 8.250 nan 0.000 0.428 76 S N 2.915 118.688 115.700 0.121 0.000 2.500 76 S HA 0.604 5.074 4.470 0.000 0.000 0.301 76 S C -0.818 173.905 174.600 0.204 0.000 1.092 76 S CA -0.693 57.620 58.200 0.187 0.000 1.030 76 S CB 0.877 64.231 63.200 0.256 0.000 1.031 76 S HN 0.470 nan 8.310 nan 0.000 0.483 77 I N 2.807 123.520 120.570 0.238 0.000 2.493 77 I HA 0.292 4.462 4.170 0.000 0.000 0.279 77 I C -0.669 175.612 176.117 0.273 0.000 1.045 77 I CA -0.684 60.757 61.300 0.235 0.000 1.106 77 I CB 1.546 39.693 38.000 0.246 0.000 1.216 77 I HN 0.258 nan 8.210 nan 0.000 0.459 78 V N 5.139 125.149 119.914 0.161 0.000 2.686 78 V HA 0.076 4.196 4.120 0.000 0.000 0.295 78 V C 0.760 176.930 176.094 0.127 0.000 1.055 78 V CA -0.329 62.029 62.300 0.096 0.000 1.050 78 V CB 0.917 32.718 31.823 -0.036 0.000 0.984 78 V HN 0.599 nan 8.190 nan 0.000 0.482 79 H N 7.956 126.971 119.070 -0.092 0.000 3.064 79 H HA -0.002 4.554 4.556 -0.001 0.000 0.329 79 H C -1.339 173.903 175.328 -0.145 0.000 1.020 79 H CA -0.772 55.044 56.048 -0.386 0.000 1.402 79 H CB 1.491 30.867 29.762 -0.643 0.000 1.379 79 H HN 0.432 nan 8.280 nan 0.000 0.594 80 P HA -0.116 nan 4.420 nan 0.000 0.217 80 P C 0.718 178.036 177.300 0.030 0.000 1.148 80 P CA 1.101 64.112 63.100 -0.148 0.000 0.828 80 P CB 0.345 31.921 31.700 -0.207 0.000 0.783 81 S N -1.963 113.882 115.700 0.241 0.000 2.582 81 S HA 0.083 4.553 4.470 0.000 0.000 0.234 81 S C 0.314 175.012 174.600 0.163 0.000 0.961 81 S CA -0.660 57.662 58.200 0.203 0.000 0.953 81 S CB -0.971 62.349 63.200 0.199 0.000 0.800 81 S HN 0.208 nan 8.310 nan 0.000 0.471 82 Y N 3.528 123.865 120.300 0.062 0.000 2.632 82 Y HA 0.095 4.645 4.550 -0.000 0.000 0.329 82 Y C 0.283 176.171 175.900 -0.021 0.000 1.174 82 Y CA 0.131 58.224 58.100 -0.011 0.000 1.469 82 Y CB 0.295 38.750 38.460 -0.008 0.000 1.242 82 Y HN 0.076 nan 8.280 nan 0.000 0.540 83 N N 4.073 122.400 118.700 -0.622 0.000 2.518 83 N HA 0.039 4.779 4.740 0.000 0.000 0.254 83 N C 0.255 175.221 175.510 -0.906 0.000 0.979 83 N CA 0.198 52.889 53.050 -0.598 0.000 0.930 83 N CB 1.473 39.786 38.487 -0.290 0.000 1.152 83 N HN 0.840 nan 8.380 nan 0.000 0.505 84 S N 2.923 118.052 115.700 -0.952 0.000 2.447 84 S HA -0.093 4.377 4.470 0.000 0.000 0.233 84 S C 1.182 175.592 174.600 -0.316 0.000 1.006 84 S CA 0.802 58.640 58.200 -0.602 0.000 0.957 84 S CB -0.245 62.807 63.200 -0.246 0.000 0.773 84 S HN 0.649 nan 8.310 nan 0.000 0.507 85 N N 1.451 119.976 118.700 -0.292 0.000 2.142 85 N HA -0.061 4.679 4.740 0.000 0.000 0.186 85 N C 1.780 177.128 175.510 -0.271 0.000 1.023 85 N CA 1.679 54.593 53.050 -0.227 0.000 0.852 85 N CB -0.225 38.155 38.487 -0.179 0.000 0.998 85 N HN 0.752 nan 8.380 nan 0.000 0.424 86 T N -1.942 112.439 114.554 -0.287 0.000 3.022 86 T HA 0.279 4.629 4.350 0.000 0.000 0.250 86 T C 0.864 175.340 174.700 -0.372 0.000 1.060 86 T CA -0.200 61.711 62.100 -0.315 0.000 1.013 86 T CB 0.141 68.886 68.868 -0.206 0.000 0.982 86 T HN 0.155 nan 8.240 nan 0.000 0.508 87 L N 0.094 121.139 121.223 -0.295 0.000 4.496 87 L HA -0.164 4.176 4.340 0.000 0.000 0.419 87 L C 0.088 176.979 176.870 0.034 0.000 1.139 87 L CA 0.143 54.915 54.840 -0.113 0.000 0.975 87 L CB -2.364 39.527 42.059 -0.280 0.000 2.099 87 L HN 0.401 nan 8.230 nan 0.000 0.818 88 N N 1.682 120.362 118.700 -0.033 0.000 2.513 88 N HA 0.184 4.924 4.740 0.000 0.000 0.268 88 N C 0.586 176.143 175.510 0.078 0.000 1.180 88 N CA 1.003 54.075 53.050 0.037 0.000 0.948 88 N CB 0.252 38.734 38.487 -0.009 0.000 1.083 88 N HN 0.287 nan 8.380 nan 0.000 0.455 89 N N 0.440 119.184 118.700 0.074 0.000 2.780 89 N HA -0.209 4.531 4.740 0.000 0.000 0.247 89 N C -1.560 173.916 175.510 -0.058 0.000 1.076 89 N CA 0.439 53.427 53.050 -0.103 0.000 0.688 89 N CB -1.003 37.335 38.487 -0.248 0.000 0.957 89 N HN 0.584 nan 8.380 nan 0.000 0.551 90 D N 1.251 121.675 120.400 0.039 0.000 2.551 90 D HA 0.361 5.001 4.640 0.000 0.000 0.223 90 D C -0.403 175.809 176.300 -0.147 0.000 1.144 90 D CA 0.202 54.220 54.000 0.031 0.000 1.025 90 D CB -0.005 40.925 40.800 0.217 0.000 1.085 90 D HN 0.488 nan 8.370 nan 0.000 0.506 91 I N 1.863 122.268 120.570 -0.276 0.000 2.752 91 I HA 0.429 4.599 4.170 0.000 0.000 0.295 91 I C -1.785 174.289 176.117 -0.072 0.000 1.219 91 I CA -0.870 60.306 61.300 -0.207 0.000 1.030 91 I CB 1.831 39.589 38.000 -0.403 0.000 1.259 91 I HN 0.133 nan 8.210 nan 0.000 0.423 92 M N 7.341 126.991 119.600 0.082 0.000 2.520 92 M HA 0.547 5.027 4.480 0.000 0.000 0.283 92 M C -2.282 174.175 176.300 0.262 0.000 1.237 92 M CA -0.624 54.798 55.300 0.203 0.000 0.885 92 M CB 2.360 35.019 32.600 0.098 0.000 1.727 92 M HN 0.533 nan 8.290 nan 0.000 0.468 93 L N 4.197 125.606 121.223 0.310 0.000 2.334 93 L HA 0.663 5.003 4.340 0.000 0.000 0.276 93 L C -1.130 175.943 176.870 0.338 0.000 1.014 93 L CA -0.703 54.312 54.840 0.292 0.000 0.815 93 L CB 2.150 44.302 42.059 0.156 0.000 1.268 93 L HN 0.653 nan 8.230 nan 0.000 0.428 94 I N 2.773 123.539 120.570 0.325 0.000 2.447 94 I HA 0.344 4.514 4.170 0.000 0.000 0.287 94 I C -0.443 175.630 176.117 -0.074 0.000 1.023 94 I CA -0.607 60.778 61.300 0.141 0.000 1.083 94 I CB 2.053 40.098 38.000 0.075 0.000 1.245 94 I HN 0.494 nan 8.210 nan 0.000 0.434 95 K N 6.859 127.002 120.400 -0.427 0.000 2.156 95 K HA 0.597 4.917 4.320 0.000 0.000 0.271 95 K C -0.968 175.336 176.600 -0.493 0.000 0.995 95 K CA -0.591 55.106 56.287 -0.984 0.000 0.890 95 K CB 1.159 32.841 32.500 -1.363 0.000 1.073 95 K HN 0.551 nan 8.250 nan 0.000 0.454 96 L N 4.637 125.593 121.223 -0.445 0.000 2.371 96 L HA 0.187 4.527 4.340 0.000 0.000 0.272 96 L C 1.445 178.187 176.870 -0.212 0.000 1.124 96 L CA -0.282 54.414 54.840 -0.240 0.000 0.816 96 L CB 0.960 42.919 42.059 -0.166 0.000 1.129 96 L HN 0.753 nan 8.230 nan 0.000 0.448 97 K N 0.834 121.152 120.400 -0.136 0.000 2.152 97 K HA -0.095 4.225 4.320 0.000 0.000 0.206 97 K C 0.427 176.975 176.600 -0.087 0.000 1.048 97 K CA 1.152 57.378 56.287 -0.103 0.000 0.933 97 K CB 0.141 32.601 32.500 -0.067 0.000 0.721 97 K HN 0.778 nan 8.250 nan 0.000 0.447 98 S N -1.093 114.561 115.700 -0.078 0.000 2.549 98 S HA 0.629 5.099 4.470 0.000 0.000 0.280 98 S C -0.729 173.836 174.600 -0.058 0.000 1.109 98 S CA -1.189 56.976 58.200 -0.057 0.000 0.905 98 S CB 2.063 65.242 63.200 -0.035 0.000 1.081 98 S HN 0.142 nan 8.310 nan 0.000 0.477 99 A N 1.667 124.461 122.820 -0.044 0.000 2.511 99 A HA 0.623 4.943 4.320 0.000 0.000 0.242 99 A C 0.822 178.397 177.584 -0.015 0.000 1.069 99 A CA 0.040 52.058 52.037 -0.030 0.000 0.763 99 A CB -0.653 18.340 19.000 -0.012 0.000 1.001 99 A HN 1.665 nan 8.150 nan 0.000 0.498 100 A N 2.474 125.291 122.820 -0.005 0.000 2.386 100 A HA 0.519 4.839 4.320 0.000 0.000 0.248 100 A C 0.656 178.247 177.584 0.013 0.000 1.082 100 A CA -0.132 51.910 52.037 0.008 0.000 0.789 100 A CB 0.077 19.091 19.000 0.023 0.000 1.025 100 A HN 0.942 nan 8.150 nan 0.000 0.490 101 S N 1.617 117.324 115.700 0.011 0.000 2.409 101 S HA 0.354 4.824 4.470 0.000 0.000 0.308 101 S C -0.041 174.569 174.600 0.018 0.000 1.080 101 S CA -0.285 57.921 58.200 0.010 0.000 1.081 101 S CB -0.270 62.931 63.200 0.001 0.000 1.009 101 S HN 0.485 nan 8.310 nan 0.000 0.502 102 L N 4.763 126.001 121.223 0.024 0.000 2.410 102 L HA 0.320 4.660 4.340 0.000 0.000 0.273 102 L C 0.446 177.331 176.870 0.026 0.000 1.152 102 L CA -0.237 54.623 54.840 0.032 0.000 0.855 102 L CB -0.083 41.999 42.059 0.038 0.000 1.129 102 L HN 0.694 nan 8.230 nan 0.000 0.463 103 N N -0.858 117.859 118.700 0.029 0.000 3.344 103 N HA 0.168 4.908 4.740 0.000 0.000 0.296 103 N C 0.343 175.870 175.510 0.028 0.000 1.571 103 N CA -0.271 52.793 53.050 0.023 0.000 0.844 103 N CB 0.520 39.017 38.487 0.015 0.000 1.718 103 N HN 0.310 nan 8.380 nan 0.000 0.589 104 S N -0.623 115.091 115.700 0.023 0.000 2.419 104 S HA -0.156 4.314 4.470 0.000 0.000 0.235 104 S C 1.276 175.891 174.600 0.025 0.000 1.019 104 S CA 0.984 59.199 58.200 0.025 0.000 0.982 104 S CB -0.407 62.804 63.200 0.019 0.000 0.789 104 S HN 0.586 nan 8.310 nan 0.000 0.490 105 R N -0.047 120.466 120.500 0.021 0.000 2.290 105 R HA 0.384 4.725 4.340 0.000 0.000 0.197 105 R C -0.651 175.666 176.300 0.027 0.000 0.913 105 R CA 0.168 56.279 56.100 0.019 0.000 1.040 105 R CB 0.746 31.056 30.300 0.017 0.000 0.992 105 R HN 0.279 nan 8.270 nan 0.000 0.500 106 V N 0.986 120.922 119.914 0.037 0.000 2.385 106 V HA 0.643 4.763 4.120 0.000 0.000 0.277 106 V C -0.764 175.368 176.094 0.064 0.000 1.012 106 V CA -0.774 61.557 62.300 0.051 0.000 0.832 106 V CB 1.215 33.065 31.823 0.045 0.000 1.028 106 V HN 0.187 nan 8.190 nan 0.000 0.436 107 A N 3.311 126.184 122.820 0.090 0.000 2.479 107 A HA 0.974 5.294 4.320 0.000 0.000 0.296 107 A C -0.005 177.673 177.584 0.155 0.000 1.121 107 A CA -0.427 51.676 52.037 0.109 0.000 0.743 107 A CB 2.034 21.100 19.000 0.110 0.000 1.323 107 A HN 0.875 nan 8.150 nan 0.000 0.415 108 S N -0.041 115.734 115.700 0.125 0.000 2.646 108 S HA 0.687 5.157 4.470 0.000 0.000 0.276 108 S C -0.352 174.299 174.600 0.085 0.000 1.222 108 S CA -0.379 57.892 58.200 0.119 0.000 1.014 108 S CB 1.080 64.330 63.200 0.084 0.000 0.991 108 S HN 1.161 nan 8.310 nan 0.000 0.533 109 I N 2.124 122.700 120.570 0.010 0.000 2.441 109 I HA 0.467 4.637 4.170 0.000 0.000 0.295 109 I C 0.227 176.288 176.117 -0.093 0.000 0.994 109 I CA -0.266 60.940 61.300 -0.157 0.000 1.144 109 I CB 1.880 39.560 38.000 -0.532 0.000 1.314 109 I HN 0.950 nan 8.210 nan 0.000 0.445 110 S N 7.171 122.821 115.700 -0.085 0.000 2.576 110 S HA 0.491 4.961 4.470 0.000 0.000 0.276 110 S C -0.032 174.538 174.600 -0.049 0.000 1.339 110 S CA -0.693 57.478 58.200 -0.048 0.000 1.039 110 S CB 0.462 63.640 63.200 -0.036 0.000 0.902 110 S HN 0.606 nan 8.310 nan 0.000 0.516 111 L N 2.890 124.099 121.223 -0.023 0.000 2.418 111 L HA 0.456 4.797 4.340 0.000 0.000 0.265 111 L C -1.752 175.114 176.870 -0.008 0.000 1.143 111 L CA -2.292 52.544 54.840 -0.006 0.000 0.809 111 L CB 0.581 42.645 42.059 0.008 0.000 1.124 111 L HN 0.567 nan 8.230 nan 0.000 0.456 112 P HA 0.084 nan 4.420 nan 0.000 0.274 112 P C -0.011 177.288 177.300 -0.003 0.000 1.231 112 P CA -0.314 62.781 63.100 -0.007 0.000 0.790 112 P CB 1.032 32.728 31.700 -0.006 0.000 0.951 113 T N -2.835 111.712 114.554 -0.011 0.000 3.022 113 T HA 0.208 4.558 4.350 0.000 0.000 0.250 113 T C 0.646 175.338 174.700 -0.013 0.000 1.060 113 T CA 0.061 62.155 62.100 -0.010 0.000 1.013 113 T CB -0.307 68.553 68.868 -0.012 0.000 0.982 113 T HN 0.634 nan 8.240 nan 0.000 0.508 114 S N -0.621 115.068 115.700 -0.019 0.000 2.587 114 S HA 0.564 5.034 4.470 0.000 0.000 0.269 114 S C -0.513 174.064 174.600 -0.039 0.000 1.154 114 S CA -1.093 57.091 58.200 -0.026 0.000 0.824 114 S CB 0.699 63.882 63.200 -0.028 0.000 1.118 114 S HN 0.324 nan 8.310 nan 0.000 0.462 115 c N 1.682 120.253 118.600 -0.048 0.000 2.649 115 c HA 0.831 5.401 4.570 0.000 0.000 0.377 115 c C 1.350 175.380 174.090 -0.101 0.000 1.321 115 c CA 0.087 56.371 56.329 -0.075 0.000 2.368 115 c CB -0.057 42.409 42.510 -0.074 0.000 2.597 115 c HN 1.089 nan 8.230 nan 0.000 0.678 116 A N 1.644 124.369 122.820 -0.159 0.000 2.295 116 A HA 0.678 4.998 4.320 0.000 0.000 0.318 116 A C 0.226 177.705 177.584 -0.174 0.000 1.134 116 A CA -0.219 51.715 52.037 -0.172 0.000 0.827 116 A CB 0.448 19.311 19.000 -0.229 0.000 1.136 116 A HN 1.084 nan 8.150 nan 0.000 0.493 117 S N 0.739 116.361 115.700 -0.130 0.000 2.687 117 S HA 0.708 5.178 4.470 0.000 0.000 0.283 117 S C 0.344 174.879 174.600 -0.108 0.000 1.170 117 S CA -0.133 58.005 58.200 -0.104 0.000 1.008 117 S CB 1.248 64.406 63.200 -0.069 0.000 1.026 117 S HN 1.824 nan 8.310 nan 0.000 0.541 118 A N 0.431 123.203 122.820 -0.079 0.000 2.498 118 A HA 0.535 4.856 4.320 0.000 0.000 0.239 118 A C 1.487 179.038 177.584 -0.056 0.000 1.068 118 A CA 0.196 52.196 52.037 -0.062 0.000 0.766 118 A CB -1.294 17.685 19.000 -0.034 0.000 1.003 118 A HN 2.403 nan 8.150 nan 0.000 0.497 119 G N 1.347 110.113 108.800 -0.056 0.000 2.234 119 G HA2 -0.206 3.754 3.960 0.000 0.000 0.235 119 G HA3 -0.206 3.754 3.960 0.000 0.000 0.235 119 G C 0.505 175.374 174.900 -0.052 0.000 0.997 119 G CA 0.371 45.442 45.100 -0.048 0.000 0.623 119 G HN 1.231 nan 8.290 nan 0.000 0.514 120 T N 1.675 116.189 114.554 -0.067 0.000 2.888 120 T HA 0.456 4.806 4.350 0.000 0.000 0.301 120 T C 0.320 174.985 174.700 -0.059 0.000 1.001 120 T CA 0.452 62.513 62.100 -0.065 0.000 1.147 120 T CB 1.559 70.373 68.868 -0.089 0.000 0.931 120 T HN 0.438 nan 8.240 nan 0.000 0.541 121 Q N 1.493 121.272 119.800 -0.036 0.000 2.293 121 Q HA 0.444 4.784 4.340 0.000 0.000 0.251 121 Q C -0.941 175.049 176.000 -0.017 0.000 0.930 121 Q CA -0.128 55.663 55.803 -0.019 0.000 0.893 121 Q CB 0.454 29.196 28.738 0.007 0.000 1.215 121 Q HN 0.827 nan 8.270 nan 0.000 0.425 122 c N 2.274 120.868 118.600 -0.011 0.000 3.044 122 c HA 0.685 5.255 4.570 0.000 0.000 0.315 122 c C -1.233 172.868 174.090 0.019 0.000 1.320 122 c CA -1.040 55.283 56.329 -0.009 0.000 1.582 122 c CB 1.220 43.708 42.510 -0.037 0.000 2.039 122 c HN 0.827 nan 8.230 nan 0.000 0.466 123 L N 2.140 123.380 121.223 0.029 0.000 2.298 123 L HA 0.709 5.049 4.340 0.000 0.000 0.284 123 L C -0.845 176.039 176.870 0.024 0.000 1.013 123 L CA -0.051 54.819 54.840 0.049 0.000 0.824 123 L CB 0.366 42.477 42.059 0.087 0.000 1.221 123 L HN 0.576 nan 8.230 nan 0.000 0.418 124 I N 4.295 124.861 120.570 -0.006 0.000 2.441 124 I HA 0.618 4.788 4.170 0.000 0.000 0.295 124 I C -0.186 175.898 176.117 -0.056 0.000 0.994 124 I CA -0.350 60.936 61.300 -0.022 0.000 1.144 124 I CB 1.859 39.843 38.000 -0.027 0.000 1.314 124 I HN 0.743 nan 8.210 nan 0.000 0.445 125 S N 3.426 119.089 115.700 -0.063 0.000 2.588 125 S HA 1.010 5.480 4.470 0.000 0.000 0.275 125 S C -0.508 173.982 174.600 -0.183 0.000 1.130 125 S CA -0.726 57.368 58.200 -0.178 0.000 0.855 125 S CB 2.541 65.594 63.200 -0.245 0.000 1.116 125 S HN 1.117 nan 8.310 nan 0.000 0.472 126 G N -0.334 108.264 108.800 -0.336 0.000 2.316 126 G HA2 0.372 4.332 3.960 0.000 0.000 0.296 126 G HA3 0.372 4.332 3.960 0.000 0.000 0.296 126 G C -1.494 173.188 174.900 -0.363 0.000 1.399 126 G CA -0.822 44.106 45.100 -0.287 0.000 0.833 126 G HN 0.646 nan 8.290 nan 0.000 0.565 127 W N 1.332 122.603 121.300 -0.050 0.000 3.015 127 W HA 0.419 5.078 4.660 -0.000 0.000 0.429 127 W C 0.991 177.563 176.519 0.087 0.000 0.976 127 W CA -0.140 57.139 57.345 -0.109 0.000 2.086 127 W CB 0.884 30.064 29.460 -0.467 0.000 1.125 127 W HN 0.805 nan 8.180 nan 0.000 0.721 128 G N 1.105 110.082 108.800 0.295 0.000 2.621 128 G HA2 -0.040 3.920 3.960 0.000 0.000 0.271 128 G HA3 -0.040 3.920 3.960 0.000 0.000 0.271 128 G C 0.047 175.012 174.900 0.109 0.000 1.236 128 G CA -0.449 44.853 45.100 0.338 0.000 0.958 128 G HN -0.034 nan 8.290 nan 0.000 0.512 129 N N -0.822 117.801 118.700 -0.129 0.000 2.356 129 N HA -0.024 4.716 4.740 0.000 0.000 0.252 129 N C 1.429 176.813 175.510 -0.209 0.000 1.241 129 N CA 0.870 53.606 53.050 -0.524 0.000 0.861 129 N CB 0.880 39.093 38.487 -0.457 0.000 1.075 129 N HN 0.484 nan 8.380 nan 0.000 0.461 130 T N -0.872 113.561 114.554 -0.201 0.000 3.054 130 T HA 0.256 4.606 4.350 0.000 0.000 0.255 130 T C 0.152 174.805 174.700 -0.077 0.000 1.035 130 T CA -0.099 61.942 62.100 -0.098 0.000 0.941 130 T CB 0.201 69.028 68.868 -0.069 0.000 1.026 130 T HN 0.170 nan 8.240 nan 0.000 0.533 131 K N 1.243 121.584 120.400 -0.098 0.000 2.207 131 K HA 0.514 4.834 4.320 0.000 0.000 0.255 131 K C 0.832 177.408 176.600 -0.040 0.000 0.941 131 K CA -0.485 55.766 56.287 -0.060 0.000 0.825 131 K CB 1.925 34.388 32.500 -0.061 0.000 1.119 131 K HN 0.041 nan 8.250 nan 0.000 0.430 132 S N 1.001 116.690 115.700 -0.018 0.000 2.425 132 S HA -0.037 4.433 4.470 0.000 0.000 0.225 132 S C 0.603 175.204 174.600 0.002 0.000 1.024 132 S CA 0.748 58.947 58.200 -0.001 0.000 0.951 132 S CB 0.226 63.429 63.200 0.005 0.000 0.796 132 S HN 0.520 nan 8.310 nan 0.000 0.498 133 S N -0.040 115.658 115.700 -0.003 0.000 2.707 133 S HA 0.632 5.102 4.470 0.000 0.000 0.312 133 S C -0.102 174.497 174.600 -0.002 0.000 1.116 133 S CA 0.210 58.412 58.200 0.002 0.000 1.078 133 S CB 0.373 63.576 63.200 0.005 0.000 0.997 133 S HN 1.054 nan 8.310 nan 0.000 0.477 134 G N 2.995 111.796 108.800 0.001 0.000 2.447 134 G HA2 0.034 3.994 3.960 0.000 0.000 0.220 134 G HA3 0.034 3.994 3.960 0.000 0.000 0.220 134 G C -0.736 174.156 174.900 -0.014 0.000 1.261 134 G CA -0.325 44.775 45.100 0.001 0.000 1.000 134 G HN 0.971 nan 8.290 nan 0.000 0.515 135 T N -0.050 114.495 114.554 -0.014 0.000 2.971 135 T HA 0.717 5.067 4.350 0.000 0.000 0.304 135 T C -0.789 173.875 174.700 -0.059 0.000 1.038 135 T CA 0.387 62.458 62.100 -0.050 0.000 1.007 135 T CB 1.640 70.542 68.868 0.057 0.000 1.055 135 T HN 1.636 nan 8.240 nan 0.000 0.451 136 S N 2.557 118.141 115.700 -0.193 0.000 2.653 136 S HA 0.499 4.969 4.470 0.000 0.000 0.268 136 S C -1.897 172.566 174.600 -0.228 0.000 1.153 136 S CA -0.585 57.551 58.200 -0.106 0.000 1.036 136 S CB 0.308 63.474 63.200 -0.058 0.000 1.103 136 S HN 0.557 nan 8.310 nan 0.000 0.466 137 Y N 5.075 125.409 120.300 0.057 0.000 2.335 137 Y HA 0.479 5.029 4.550 -0.000 0.000 0.339 137 Y C -1.517 174.426 175.900 0.073 0.000 0.987 137 Y CA -1.505 56.640 58.100 0.075 0.000 1.140 137 Y CB 1.043 39.555 38.460 0.088 0.000 1.173 137 Y HN 0.494 nan 8.280 nan 0.000 0.486 138 P HA 0.123 nan 4.420 nan 0.000 0.276 138 P C -0.478 176.950 177.300 0.213 0.000 1.244 138 P CA -0.210 62.983 63.100 0.156 0.000 0.801 138 P CB 1.793 33.555 31.700 0.104 0.000 1.006 139 D N -0.464 120.038 120.400 0.170 0.000 2.324 139 D HA 0.033 4.674 4.640 0.000 0.000 0.212 139 D C 0.798 177.258 176.300 0.267 0.000 0.984 139 D CA 0.732 54.826 54.000 0.156 0.000 0.885 139 D CB 0.400 41.254 40.800 0.091 0.000 0.996 139 D HN 0.268 nan 8.370 nan 0.000 0.505 140 V N -0.589 119.467 119.914 0.237 0.000 2.837 140 V HA 0.334 4.454 4.120 0.000 0.000 0.310 140 V C 0.325 176.465 176.094 0.076 0.000 1.059 140 V CA -1.082 61.356 62.300 0.230 0.000 1.004 140 V CB 2.097 33.978 31.823 0.096 0.000 1.045 140 V HN -0.081 nan 8.190 nan 0.000 0.465 141 L N 2.984 124.124 121.223 -0.138 0.000 2.455 141 L HA 0.339 4.679 4.340 0.000 0.000 0.272 141 L C 0.102 176.700 176.870 -0.453 0.000 1.174 141 L CA 0.295 54.705 54.840 -0.718 0.000 0.869 141 L CB 0.843 42.459 42.059 -0.740 0.000 1.130 141 L HN 0.813 nan 8.230 nan 0.000 0.474 142 K N 3.679 123.787 120.400 -0.486 0.000 2.156 142 K HA 0.434 4.754 4.320 0.000 0.000 0.254 142 K C -0.863 175.471 176.600 -0.443 0.000 0.950 142 K CA -0.393 55.672 56.287 -0.370 0.000 0.849 142 K CB 1.918 34.272 32.500 -0.244 0.000 1.100 142 K HN 0.589 nan 8.250 nan 0.000 0.434 143 c N 1.806 120.036 118.600 -0.616 0.000 2.707 143 c HA 0.707 5.277 4.570 0.000 0.000 0.313 143 c C -0.994 172.741 174.090 -0.592 0.000 1.209 143 c CA -0.803 55.111 56.329 -0.692 0.000 1.635 143 c CB 1.319 43.231 42.510 -0.998 0.000 2.206 143 c HN 0.747 nan 8.230 nan 0.000 0.485 144 L N 2.550 123.638 121.223 -0.225 0.000 2.543 144 L HA 0.484 4.824 4.340 0.000 0.000 0.265 144 L C -1.063 175.879 176.870 0.120 0.000 0.945 144 L CA -0.175 54.677 54.840 0.020 0.000 0.869 144 L CB 1.148 43.228 42.059 0.036 0.000 1.294 144 L HN 0.627 nan 8.230 nan 0.000 0.405 145 K N 4.100 124.633 120.400 0.222 0.000 2.227 145 K HA 0.864 5.184 4.320 0.000 0.000 0.280 145 K C -0.864 175.875 176.600 0.231 0.000 1.041 145 K CA -0.332 56.068 56.287 0.189 0.000 0.905 145 K CB 1.587 34.199 32.500 0.188 0.000 1.068 145 K HN 0.715 nan 8.250 nan 0.000 0.470 146 A N 4.471 127.367 122.820 0.126 0.000 2.520 146 A HA 0.583 4.903 4.320 0.000 0.000 0.298 146 A C -2.798 174.735 177.584 -0.084 0.000 1.051 146 A CA -1.528 50.526 52.037 0.029 0.000 0.690 146 A CB 1.567 20.590 19.000 0.039 0.000 1.281 146 A HN 0.438 nan 8.150 nan 0.000 0.402 147 P HA 0.489 nan 4.420 nan 0.000 0.284 147 P C -0.535 176.703 177.300 -0.104 0.000 1.258 147 P CA -0.327 62.691 63.100 -0.137 0.000 0.824 147 P CB 0.985 32.592 31.700 -0.156 0.000 1.038 148 I N 2.188 122.722 120.570 -0.060 0.000 2.588 148 I HA 0.093 4.263 4.170 0.000 0.000 0.283 148 I C 0.895 177.008 176.117 -0.008 0.000 1.119 148 I CA -0.210 61.089 61.300 -0.003 0.000 1.419 148 I CB 0.115 38.044 38.000 -0.117 0.000 1.394 148 I HN 0.139 nan 8.210 nan 0.000 0.562 149 L N 4.954 126.208 121.223 0.052 0.000 2.387 149 L HA 0.333 4.673 4.340 0.000 0.000 0.266 149 L C 0.630 177.523 176.870 0.039 0.000 1.059 149 L CA -0.683 54.172 54.840 0.026 0.000 0.801 149 L CB 1.397 43.477 42.059 0.034 0.000 1.223 149 L HN 0.670 nan 8.230 nan 0.000 0.456 150 S N -0.993 114.719 115.700 0.020 0.000 2.568 150 S HA -0.003 4.467 4.470 0.000 0.000 0.282 150 S C 0.537 175.163 174.600 0.044 0.000 1.338 150 S CA -0.662 57.551 58.200 0.022 0.000 1.045 150 S CB 0.739 63.946 63.200 0.012 0.000 0.873 150 S HN 0.588 nan 8.310 nan 0.000 0.516 151 D N 1.862 122.289 120.400 0.046 0.000 2.178 151 D HA -0.115 4.525 4.640 0.000 0.000 0.201 151 D C 2.230 178.564 176.300 0.056 0.000 0.980 151 D CA 1.725 55.764 54.000 0.064 0.000 0.842 151 D CB -0.417 40.417 40.800 0.057 0.000 0.948 151 D HN 0.777 nan 8.370 nan 0.000 0.472 152 S N 0.802 116.525 115.700 0.038 0.000 2.368 152 S HA -0.159 4.311 4.470 0.000 0.000 0.224 152 S C 2.171 176.788 174.600 0.029 0.000 1.029 152 S CA 1.540 59.759 58.200 0.031 0.000 0.988 152 S CB -0.448 62.764 63.200 0.020 0.000 0.838 152 S HN 0.270 nan 8.310 nan 0.000 0.462 153 S N 0.578 116.293 115.700 0.025 0.000 2.402 153 S HA -0.099 4.371 4.470 0.000 0.000 0.229 153 S C 2.095 176.708 174.600 0.021 0.000 1.021 153 S CA 0.745 58.954 58.200 0.014 0.000 0.974 153 S CB -1.310 61.896 63.200 0.010 0.000 0.800 153 S HN 0.672 nan 8.310 nan 0.000 0.484 154 c N 2.102 120.735 118.600 0.056 0.000 2.462 154 c HA 0.097 4.667 4.570 0.000 0.000 0.278 154 c C 2.716 176.884 174.090 0.131 0.000 1.253 154 c CA 1.121 57.510 56.329 0.100 0.000 1.713 154 c CB -1.139 41.438 42.510 0.111 0.000 2.049 154 c HN 0.654 nan 8.230 nan 0.000 0.477 155 K N 0.419 120.881 120.400 0.104 0.000 2.211 155 K HA -0.063 4.257 4.320 0.000 0.000 0.203 155 K C 2.192 178.834 176.600 0.071 0.000 1.050 155 K CA 1.475 57.829 56.287 0.111 0.000 0.945 155 K CB -0.150 32.402 32.500 0.086 0.000 0.732 155 K HN 0.419 nan 8.250 nan 0.000 0.451 156 S N 0.794 116.510 115.700 0.027 0.000 2.387 156 S HA -0.082 4.388 4.470 0.000 0.000 0.226 156 S C 2.043 176.604 174.600 -0.065 0.000 1.026 156 S CA 1.079 59.274 58.200 -0.008 0.000 0.972 156 S CB -0.039 63.152 63.200 -0.015 0.000 0.814 156 S HN 0.421 nan 8.310 nan 0.000 0.477 157 A N 0.082 122.820 122.820 -0.138 0.000 1.968 157 A HA 0.079 4.399 4.320 0.000 0.000 0.217 157 A C 0.412 177.661 177.584 -0.558 0.000 1.169 157 A CA 0.826 52.623 52.037 -0.400 0.000 0.638 157 A CB -0.281 18.378 19.000 -0.568 0.000 0.812 157 A HN 0.565 nan 8.150 nan 0.000 0.446 158 Y N -0.590 119.741 120.300 0.052 0.000 2.658 158 Y HA 0.338 4.888 4.550 -0.000 0.000 0.362 158 Y C -2.711 173.251 175.900 0.104 0.000 1.017 158 Y CA -2.819 55.348 58.100 0.112 0.000 1.134 158 Y CB 0.298 38.875 38.460 0.195 0.000 1.144 158 Y HN 0.087 nan 8.280 nan 0.000 0.655 159 P HA -0.009 nan 4.420 nan 0.000 0.260 159 P C 1.076 178.446 177.300 0.117 0.000 1.172 159 P CA 1.790 64.954 63.100 0.108 0.000 0.760 159 P CB 0.618 32.355 31.700 0.062 0.000 0.773 160 G N 3.133 111.993 108.800 0.100 0.000 2.196 160 G HA2 -0.350 3.610 3.960 0.000 0.000 0.268 160 G HA3 -0.350 3.610 3.960 0.000 0.000 0.268 160 G C 0.897 175.853 174.900 0.093 0.000 0.975 160 G CA 0.302 45.450 45.100 0.080 0.000 0.648 160 G HN 0.580 nan 8.290 nan 0.000 0.538 161 Q N -0.863 119.033 119.800 0.159 0.000 2.378 161 Q HA 0.300 4.640 4.340 0.000 0.000 0.216 161 Q C 0.764 176.910 176.000 0.245 0.000 0.892 161 Q CA 0.070 55.979 55.803 0.177 0.000 0.931 161 Q CB 0.719 29.618 28.738 0.270 0.000 1.086 161 Q HN 0.512 nan 8.270 nan 0.000 0.528 162 I N 2.366 123.075 120.570 0.233 0.000 2.342 162 I HA 0.122 4.292 4.170 0.000 0.000 0.291 162 I C 0.849 177.050 176.117 0.140 0.000 1.010 162 I CA 0.165 61.589 61.300 0.206 0.000 1.308 162 I CB 0.848 38.951 38.000 0.171 0.000 1.400 162 I HN 0.041 nan 8.210 nan 0.000 0.488 163 T N 1.196 115.831 114.554 0.135 0.000 2.922 163 T HA 0.279 4.629 4.350 0.000 0.000 0.281 163 T C 1.168 175.924 174.700 0.094 0.000 1.005 163 T CA -0.162 61.995 62.100 0.095 0.000 0.982 163 T CB 1.333 70.249 68.868 0.080 0.000 1.158 163 T HN 0.560 nan 8.240 nan 0.000 0.566 164 S N 0.203 115.942 115.700 0.065 0.000 2.507 164 S HA -0.063 4.407 4.470 0.000 0.000 0.235 164 S C 0.979 175.621 174.600 0.069 0.000 0.988 164 S CA 0.286 58.519 58.200 0.055 0.000 0.944 164 S CB -0.683 62.528 63.200 0.020 0.000 0.762 164 S HN 0.700 nan 8.310 nan 0.000 0.526 165 N N 0.911 119.667 118.700 0.094 0.000 2.276 165 N HA 0.372 5.112 4.740 0.000 0.000 0.212 165 N C -0.424 175.218 175.510 0.219 0.000 1.127 165 N CA 0.254 53.392 53.050 0.147 0.000 0.834 165 N CB 0.247 38.841 38.487 0.178 0.000 1.014 165 N HN 0.535 nan 8.380 nan 0.000 0.491 166 M N 0.202 119.918 119.600 0.194 0.000 2.550 166 M HA 0.483 4.963 4.480 0.000 0.000 0.292 166 M C -1.307 175.128 176.300 0.225 0.000 1.221 166 M CA -1.039 54.358 55.300 0.160 0.000 0.873 166 M CB 2.678 35.347 32.600 0.115 0.000 1.727 166 M HN -0.032 nan 8.290 nan 0.000 0.459 167 F N -0.957 119.032 119.950 0.065 0.000 2.645 167 F HA 0.853 5.381 4.527 0.000 0.000 0.310 167 F C -1.680 174.165 175.800 0.076 0.000 1.102 167 F CA -1.193 56.843 58.000 0.060 0.000 0.952 167 F CB 0.869 39.908 39.000 0.064 0.000 1.326 167 F HN 0.540 nan 8.300 nan 0.000 0.456 168 c N 2.171 120.919 118.600 0.246 0.000 2.397 168 c HA 1.004 5.574 4.570 0.000 0.000 0.343 168 c C 0.109 174.387 174.090 0.314 0.000 1.188 168 c CA 0.035 56.451 56.329 0.145 0.000 1.992 168 c CB 0.709 43.274 42.510 0.091 0.000 2.358 168 c HN 1.136 nan 8.230 nan 0.000 0.518 169 A N 1.529 124.520 122.820 0.285 0.000 2.572 169 A HA 0.979 5.299 4.320 0.000 0.000 0.295 169 A C -0.184 177.466 177.584 0.111 0.000 1.072 169 A CA 0.388 52.533 52.037 0.179 0.000 0.691 169 A CB 1.228 20.287 19.000 0.098 0.000 1.291 169 A HN 2.241 nan 8.150 nan 0.000 0.404 170 G N -0.466 108.282 108.800 -0.087 0.000 2.236 170 G HA2 0.366 4.326 3.960 0.000 0.000 0.231 170 G HA3 0.366 4.326 3.960 0.000 0.000 0.231 170 G C -1.721 172.889 174.900 -0.485 0.000 1.334 170 G CA -0.277 44.742 45.100 -0.135 0.000 1.137 170 G HN 1.395 nan 8.290 nan 0.000 0.482 171 Y N 0.359 120.694 120.300 0.057 0.000 2.373 171 Y HA 0.589 5.140 4.550 0.001 0.000 0.336 171 Y C 1.369 177.287 175.900 0.030 0.000 0.979 171 Y CA -0.886 57.238 58.100 0.040 0.000 1.080 171 Y CB 1.802 40.282 38.460 0.034 0.000 1.190 171 Y HN 0.432 nan 8.280 nan 0.000 0.446 172 L N 1.910 123.206 121.223 0.121 0.000 2.275 172 L HA -0.146 4.194 4.340 0.000 0.000 0.215 172 L C 2.226 179.141 176.870 0.076 0.000 1.119 172 L CA 1.253 56.136 54.840 0.071 0.000 0.790 172 L CB -0.075 42.005 42.059 0.035 0.000 0.919 172 L HN 0.745 nan 8.230 nan 0.000 0.443 173 E N 1.050 121.314 120.200 0.107 0.000 2.347 173 E HA 0.029 4.379 4.350 0.000 0.000 0.196 173 E C 1.007 177.643 176.600 0.059 0.000 1.008 173 E CA 0.844 57.286 56.400 0.071 0.000 0.852 173 E CB -0.018 29.722 29.700 0.066 0.000 0.783 173 E HN 0.335 nan 8.360 nan 0.000 0.505 174 G N -0.445 108.407 108.800 0.088 0.000 2.712 174 G HA2 0.066 4.026 3.960 0.000 0.000 0.683 174 G HA3 0.066 4.026 3.960 0.000 0.000 0.683 174 G C 0.664 175.586 174.900 0.036 0.000 1.320 174 G CA 0.374 45.514 45.100 0.066 0.000 0.847 174 G HN 0.966 nan 8.290 nan 0.000 0.553 175 G N -1.187 107.629 108.800 0.026 0.000 2.284 175 G HA2 -0.141 3.819 3.960 0.000 0.000 0.230 175 G HA3 -0.141 3.819 3.960 0.000 0.000 0.230 175 G C 0.261 175.156 174.900 -0.010 0.000 1.021 175 G CA 1.335 46.431 45.100 -0.006 0.000 0.619 175 G HN 1.364 nan 8.290 nan 0.000 0.510 176 K N 0.643 121.057 120.400 0.023 0.000 2.507 176 K HA 0.619 4.940 4.320 0.000 0.000 0.252 176 K C -1.585 175.115 176.600 0.166 0.000 0.943 176 K CA -0.705 55.617 56.287 0.059 0.000 0.808 176 K CB 2.355 34.826 32.500 -0.049 0.000 1.142 176 K HN 0.185 nan 8.250 nan 0.000 0.426 177 D N 0.480 120.956 120.400 0.128 0.000 2.755 177 D HA 0.104 4.744 4.640 0.000 0.000 0.277 177 D C -0.923 175.444 176.300 0.113 0.000 1.261 177 D CA -0.300 53.785 54.000 0.142 0.000 0.759 177 D CB 1.446 42.313 40.800 0.111 0.000 1.279 177 D HN 0.408 nan 8.370 nan 0.000 0.420 178 S N -0.241 115.543 115.700 0.141 0.000 2.686 178 S HA 0.794 5.264 4.470 0.000 0.000 0.270 178 S C 0.128 174.778 174.600 0.084 0.000 1.194 178 S CA -0.386 57.889 58.200 0.124 0.000 0.990 178 S CB 1.449 64.770 63.200 0.202 0.000 1.029 178 S HN 0.781 nan 8.310 nan 0.000 0.560 179 c N -0.869 117.786 118.600 0.091 0.000 3.272 179 c HA 0.507 5.077 4.570 0.000 0.000 0.363 179 c C -1.411 172.766 174.090 0.144 0.000 1.514 179 c CA -0.480 55.902 56.329 0.089 0.000 1.185 179 c CB 0.606 43.147 42.510 0.050 0.000 1.716 179 c HN 0.994 nan 8.230 nan 0.000 0.440 180 Q N 0.658 120.555 119.800 0.162 0.000 2.283 180 Q HA 0.406 4.746 4.340 0.000 0.000 0.301 180 Q C 1.020 177.233 176.000 0.354 0.000 1.063 180 Q CA 2.316 58.265 55.803 0.244 0.000 0.952 180 Q CB 0.130 29.025 28.738 0.262 0.000 1.166 180 Q HN 1.632 nan 8.270 nan 0.000 0.381 181 G N 2.820 111.826 108.800 0.343 0.000 2.254 181 G HA2 -0.232 3.728 3.960 0.000 0.000 0.225 181 G HA3 -0.232 3.728 3.960 0.000 0.000 0.225 181 G C 0.544 175.687 174.900 0.405 0.000 1.003 181 G CA 0.175 45.526 45.100 0.418 0.000 0.622 181 G HN 0.631 nan 8.290 nan 0.000 0.507 182 D N 1.100 121.675 120.400 0.291 0.000 2.346 182 D HA 0.190 4.830 4.640 0.000 0.000 0.206 182 D C 1.334 177.750 176.300 0.194 0.000 1.001 182 D CA 0.732 54.872 54.000 0.233 0.000 0.871 182 D CB 0.096 40.996 40.800 0.167 0.000 0.943 182 D HN 0.374 nan 8.370 nan 0.000 0.518 183 S N -0.284 115.530 115.700 0.190 0.000 2.573 183 S HA 0.253 4.723 4.470 0.000 0.000 0.297 183 S C 1.587 176.214 174.600 0.045 0.000 1.280 183 S CA 0.853 59.142 58.200 0.148 0.000 1.061 183 S CB 0.821 64.156 63.200 0.224 0.000 0.812 183 S HN 0.485 nan 8.310 nan 0.000 0.500 184 G N 2.120 110.934 108.800 0.024 0.000 2.253 184 G HA2 -0.195 3.765 3.960 0.000 0.000 0.251 184 G HA3 -0.195 3.765 3.960 0.000 0.000 0.251 184 G C 0.448 175.389 174.900 0.068 0.000 0.998 184 G CA -0.005 45.093 45.100 -0.003 0.000 0.621 184 G HN 1.148 nan 8.290 nan 0.000 0.524 185 G N 0.939 109.805 108.800 0.109 0.000 2.651 185 G HA2 0.578 4.538 3.960 0.000 0.000 0.260 185 G HA3 0.578 4.538 3.960 0.000 0.000 0.260 185 G C -1.778 173.207 174.900 0.141 0.000 1.216 185 G CA -0.161 45.017 45.100 0.131 0.000 0.913 185 G HN 0.381 nan 8.290 nan 0.000 0.535 186 P HA 0.312 nan 4.420 nan 0.000 0.278 186 P C -0.868 176.493 177.300 0.102 0.000 1.238 186 P CA -0.344 62.849 63.100 0.156 0.000 0.794 186 P CB 1.848 33.720 31.700 0.287 0.000 0.955 187 V N 3.572 123.522 119.914 0.060 0.000 2.398 187 V HA 0.164 4.284 4.120 0.000 0.000 0.282 187 V C 0.114 176.216 176.094 0.013 0.000 1.014 187 V CA -0.630 61.663 62.300 -0.012 0.000 0.838 187 V CB 1.831 33.596 31.823 -0.097 0.000 1.018 187 V HN 0.273 nan 8.190 nan 0.000 0.432 188 V N 4.027 123.946 119.914 0.009 0.000 2.398 188 V HA 0.508 4.628 4.120 0.000 0.000 0.286 188 V C -0.150 175.930 176.094 -0.024 0.000 1.026 188 V CA -0.288 61.992 62.300 -0.035 0.000 0.868 188 V CB 1.616 33.399 31.823 -0.067 0.000 0.982 188 V HN 0.961 nan 8.190 nan 0.000 0.443 189 c N 2.577 121.150 118.600 -0.045 0.000 2.431 189 c HA 0.546 5.116 4.570 0.000 0.000 0.321 189 c C 0.845 174.907 174.090 -0.047 0.000 1.202 189 c CA -0.861 55.441 56.329 -0.046 0.000 1.398 189 c CB 0.676 43.141 42.510 -0.075 0.000 2.047 189 c HN 0.997 nan 8.230 nan 0.000 0.465 190 S N 1.196 116.877 115.700 -0.032 0.000 3.614 190 S HA -0.115 4.355 4.470 0.000 0.000 0.360 190 S C 1.235 175.817 174.600 -0.031 0.000 1.023 190 S CA 1.640 59.823 58.200 -0.028 0.000 1.114 190 S CB -1.504 61.675 63.200 -0.035 0.000 0.907 190 S HN 2.512 nan 8.310 nan 0.000 0.470 191 G N -0.564 108.217 108.800 -0.032 0.000 2.155 191 G HA2 -0.324 3.636 3.960 0.000 0.000 0.257 191 G HA3 -0.324 3.636 3.960 0.000 0.000 0.257 191 G C -0.170 174.683 174.900 -0.079 0.000 0.983 191 G CA 0.817 45.890 45.100 -0.046 0.000 0.676 191 G HN 0.572 nan 8.290 nan 0.000 0.528 192 K N -0.595 119.756 120.400 -0.081 0.000 2.318 192 K HA 0.578 4.898 4.320 0.000 0.000 0.249 192 K C -0.435 176.108 176.600 -0.095 0.000 0.942 192 K CA -1.355 54.882 56.287 -0.084 0.000 0.808 192 K CB 2.176 34.644 32.500 -0.055 0.000 1.189 192 K HN 0.222 nan 8.250 nan 0.000 0.428 193 L N 3.696 124.863 121.223 -0.094 0.000 2.454 193 L HA 0.056 4.396 4.340 0.000 0.000 0.284 193 L C 0.909 177.788 176.870 0.016 0.000 1.139 193 L CA 0.740 55.543 54.840 -0.060 0.000 0.911 193 L CB 0.126 42.154 42.059 -0.051 0.000 1.262 193 L HN 0.424 nan 8.230 nan 0.000 0.453 194 Q N 3.403 123.222 119.800 0.030 0.000 2.391 194 Q HA 0.374 4.714 4.340 0.000 0.000 0.211 194 Q C 0.590 176.747 176.000 0.262 0.000 0.908 194 Q CA 0.633 56.475 55.803 0.066 0.000 0.920 194 Q CB 1.071 29.770 28.738 -0.065 0.000 1.056 194 Q HN 0.768 nan 8.270 nan 0.000 0.523 195 G N 0.092 109.061 108.800 0.282 0.000 2.672 195 G HA2 0.678 4.638 3.960 0.000 0.000 0.292 195 G HA3 0.678 4.638 3.960 0.000 0.000 0.292 195 G C -1.364 173.657 174.900 0.202 0.000 1.375 195 G CA -0.578 44.739 45.100 0.362 0.000 0.890 195 G HN 0.019 nan 8.290 nan 0.000 0.476 196 I N 0.595 121.289 120.570 0.206 0.000 2.498 196 I HA 0.251 4.421 4.170 0.000 0.000 0.290 196 I C -0.057 176.214 176.117 0.256 0.000 1.032 196 I CA -1.081 60.328 61.300 0.183 0.000 1.073 196 I CB 2.438 40.512 38.000 0.124 0.000 1.251 196 I HN 0.145 nan 8.210 nan 0.000 0.426 197 V N 5.147 125.229 119.914 0.280 0.000 2.475 197 V HA -0.040 4.080 4.120 0.000 0.000 0.292 197 V C 0.862 177.033 176.094 0.128 0.000 1.003 197 V CA 0.803 63.255 62.300 0.253 0.000 1.120 197 V CB 0.657 32.619 31.823 0.232 0.000 0.937 197 V HN 0.973 nan 8.190 nan 0.000 0.476 198 S N 5.241 120.930 115.700 -0.018 0.000 2.942 198 S HA 0.340 4.810 4.470 0.000 0.000 0.220 198 S C 0.196 174.934 174.600 0.229 0.000 0.945 198 S CA 0.157 58.468 58.200 0.185 0.000 0.851 198 S CB 0.454 63.756 63.200 0.169 0.000 0.820 198 S HN 0.882 nan 8.310 nan 0.000 0.624 199 W N -0.298 120.849 121.300 -0.254 0.000 2.955 199 W HA 0.625 5.285 4.660 -0.001 0.000 0.428 199 W C -0.084 176.243 176.519 -0.320 0.000 1.041 199 W CA -0.262 56.928 57.345 -0.257 0.000 1.220 199 W CB 0.123 29.425 29.460 -0.264 0.000 1.459 199 W HN 0.664 nan 8.180 nan 0.000 0.618 200 G N 0.178 108.977 108.800 -0.002 0.000 2.351 200 G HA2 0.354 4.314 3.960 0.000 0.000 0.279 200 G HA3 0.354 4.314 3.960 0.000 0.000 0.279 200 G C -1.943 173.063 174.900 0.177 0.000 1.297 200 G CA -0.112 44.853 45.100 -0.224 0.000 0.886 200 G HN 0.835 nan 8.290 nan 0.000 0.493 201 S N 0.054 115.899 115.700 0.241 0.000 2.640 201 S HA 0.664 5.135 4.470 0.000 0.000 0.320 201 S C 0.807 175.495 174.600 0.147 0.000 1.097 201 S CA 1.238 59.589 58.200 0.251 0.000 1.092 201 S CB 0.264 63.669 63.200 0.341 0.000 0.988 201 S HN 2.649 nan 8.310 nan 0.000 0.470 202 G N 3.516 112.382 108.800 0.111 0.000 2.575 202 G HA2 -0.221 3.739 3.960 0.000 0.000 0.267 202 G HA3 -0.221 3.739 3.960 0.000 0.000 0.267 202 G C -0.335 174.607 174.900 0.070 0.000 1.264 202 G CA -0.009 45.139 45.100 0.079 0.000 0.935 202 G HN 1.278 nan 8.290 nan 0.000 0.568 203 c N -0.547 118.086 118.600 0.055 0.000 2.551 203 c HA 0.813 5.383 4.570 0.000 0.000 0.332 203 c C 1.066 175.183 174.090 0.045 0.000 1.139 203 c CA 0.823 57.181 56.329 0.048 0.000 1.328 203 c CB 0.534 43.067 42.510 0.037 0.000 1.903 203 c HN 2.685 nan 8.230 nan 0.000 0.459 204 A N 2.397 125.251 122.820 0.056 0.000 2.826 204 A HA -0.178 4.142 4.320 0.000 0.000 0.274 204 A C 0.266 177.879 177.584 0.048 0.000 1.443 204 A CA 1.039 53.111 52.037 0.058 0.000 0.833 204 A CB -1.416 17.608 19.000 0.041 0.000 1.023 204 A HN 0.841 nan 8.150 nan 0.000 0.600 205 Q N -0.095 119.734 119.800 0.049 0.000 2.260 205 Q HA 0.356 4.696 4.340 0.000 0.000 0.242 205 Q C 0.399 176.420 176.000 0.034 0.000 0.932 205 Q CA -0.279 55.547 55.803 0.037 0.000 0.891 205 Q CB 0.844 29.604 28.738 0.038 0.000 1.222 205 Q HN 0.598 nan 8.270 nan 0.000 0.453 206 K N 2.161 122.574 120.400 0.023 0.000 2.448 206 K HA -0.086 4.234 4.320 0.000 0.000 0.278 206 K C -0.056 176.542 176.600 -0.003 0.000 1.009 206 K CA 0.166 56.463 56.287 0.017 0.000 0.995 206 K CB 0.243 32.749 32.500 0.012 0.000 0.917 206 K HN 0.495 nan 8.250 nan 0.000 0.481 207 N N 2.219 120.915 118.700 -0.007 0.000 2.741 207 N HA -0.161 4.579 4.740 0.000 0.000 0.251 207 N C -1.285 174.163 175.510 -0.105 0.000 1.112 207 N CA 1.052 54.074 53.050 -0.046 0.000 0.750 207 N CB -0.381 38.073 38.487 -0.055 0.000 1.119 207 N HN 0.544 nan 8.380 nan 0.000 0.561 208 K N -0.005 120.361 120.400 -0.056 0.000 2.827 208 K HA 0.308 4.628 4.320 0.000 0.000 0.186 208 K C -2.353 174.290 176.600 0.071 0.000 1.093 208 K CA -1.128 55.123 56.287 -0.059 0.000 0.993 208 K CB 1.970 34.473 32.500 0.004 0.000 1.199 208 K HN 0.123 nan 8.250 nan 0.000 0.598 209 P HA 0.074 nan 4.420 nan 0.000 0.272 209 P C 0.414 177.738 177.300 0.041 0.000 1.240 209 P CA -0.158 62.995 63.100 0.088 0.000 0.791 209 P CB 0.870 32.614 31.700 0.074 0.000 0.978 210 G N -0.072 108.714 108.800 -0.022 0.000 2.483 210 G HA2 0.410 4.370 3.960 0.000 0.000 0.248 210 G HA3 0.410 4.370 3.960 0.000 0.000 0.248 210 G C -0.566 173.947 174.900 -0.646 0.000 1.248 210 G CA -0.398 44.510 45.100 -0.320 0.000 0.838 210 G HN 0.349 nan 8.290 nan 0.000 0.566 211 V N 1.800 121.037 119.914 -1.128 0.000 2.459 211 V HA 0.478 4.598 4.120 0.000 0.000 0.295 211 V C -0.957 174.353 176.094 -1.307 0.000 1.029 211 V CA -0.615 60.950 62.300 -1.224 0.000 0.874 211 V CB 0.925 31.570 31.823 -1.964 0.000 0.985 211 V HN 0.635 nan 8.190 nan 0.000 0.438 212 Y N 0.679 120.563 120.300 -0.694 0.000 2.499 212 Y HA 0.487 5.037 4.550 -0.000 0.000 0.347 212 Y C 0.749 176.389 175.900 -0.432 0.000 0.987 212 Y CA -0.911 56.815 58.100 -0.624 0.000 1.044 212 Y CB 1.860 39.714 38.460 -1.011 0.000 1.245 212 Y HN 0.532 nan 8.280 nan 0.000 0.461 213 T N 2.636 117.197 114.554 0.012 0.000 2.888 213 T HA 0.053 4.403 4.350 0.000 0.000 0.301 213 T C 0.074 174.951 174.700 0.295 0.000 1.001 213 T CA -0.465 61.720 62.100 0.141 0.000 1.147 213 T CB 0.156 69.089 68.868 0.108 0.000 0.931 213 T HN 0.385 nan 8.240 nan 0.000 0.541 214 K N 4.043 124.692 120.400 0.414 0.000 2.171 214 K HA 0.185 4.505 4.320 0.000 0.000 0.274 214 K C 1.066 177.921 176.600 0.425 0.000 1.110 214 K CA -0.319 56.267 56.287 0.499 0.000 0.952 214 K CB -0.126 32.605 32.500 0.386 0.000 1.309 214 K HN 0.396 nan 8.250 nan 0.000 0.414 215 V N 3.139 123.288 119.914 0.393 0.000 2.453 215 V HA -0.366 3.754 4.120 0.000 0.000 0.252 215 V C 2.329 178.587 176.094 0.273 0.000 1.068 215 V CA 1.969 64.490 62.300 0.368 0.000 1.070 215 V CB -1.035 30.934 31.823 0.244 0.000 0.664 215 V HN 0.987 nan 8.190 nan 0.000 0.461 216 c N 0.292 118.981 118.600 0.149 0.000 2.409 216 c HA -0.082 4.488 4.570 0.000 0.000 0.284 216 c C 2.225 176.324 174.090 0.015 0.000 1.354 216 c CA 0.662 57.030 56.329 0.064 0.000 1.787 216 c CB -1.673 40.842 42.510 0.009 0.000 1.900 216 c HN 0.577 nan 8.230 nan 0.000 0.520 217 N N 0.004 118.667 118.700 -0.061 0.000 2.463 217 N HA 0.057 4.797 4.740 0.000 0.000 0.181 217 N C 0.701 175.956 175.510 -0.425 0.000 1.078 217 N CA 0.926 53.797 53.050 -0.298 0.000 0.902 217 N CB -0.347 37.829 38.487 -0.518 0.000 0.970 217 N HN 0.761 nan 8.380 nan 0.000 0.451 218 Y N -1.127 119.254 120.300 0.135 0.000 2.481 218 Y HA 0.262 4.813 4.550 0.002 0.000 0.247 218 Y C 1.808 177.866 175.900 0.264 0.000 1.151 218 Y CA -0.294 57.953 58.100 0.244 0.000 1.238 218 Y CB 0.152 38.788 38.460 0.293 0.000 1.179 218 Y HN -0.207 nan 8.280 nan 0.000 0.524 219 V N -0.718 119.340 119.914 0.241 0.000 2.332 219 V HA -0.314 3.806 4.120 0.000 0.000 0.248 219 V C 2.140 178.306 176.094 0.119 0.000 1.055 219 V CA 2.453 64.844 62.300 0.152 0.000 1.038 219 V CB -0.692 31.178 31.823 0.079 0.000 0.651 219 V HN 0.370 nan 8.190 nan 0.000 0.450 220 S N -1.427 114.350 115.700 0.129 0.000 2.356 220 S HA -0.256 4.214 4.470 0.000 0.000 0.223 220 S C 1.507 176.188 174.600 0.134 0.000 1.032 220 S CA 1.859 60.119 58.200 0.100 0.000 1.005 220 S CB -0.476 62.780 63.200 0.094 0.000 0.867 220 S HN 0.808 nan 8.310 nan 0.000 0.449 221 W N 2.324 123.663 121.300 0.065 0.000 2.358 221 W HA -0.034 4.625 4.660 -0.001 0.000 0.303 221 W C 1.641 178.163 176.519 0.005 0.000 1.208 221 W CA 0.908 58.291 57.345 0.063 0.000 1.274 221 W CB -0.498 29.074 29.460 0.186 0.000 1.138 221 W HN 0.186 nan 8.180 nan 0.000 0.515 222 I N 0.972 121.492 120.570 -0.084 0.000 2.142 222 I HA -0.360 3.810 4.170 0.000 0.000 0.240 222 I C 2.449 178.303 176.117 -0.438 0.000 1.078 222 I CA 1.904 62.958 61.300 -0.409 0.000 1.343 222 I CB -0.689 37.258 38.000 -0.089 0.000 1.046 222 I HN -0.069 nan 8.210 nan 0.000 0.405 223 K N 0.409 120.668 120.400 -0.234 0.000 2.063 223 K HA -0.228 4.092 4.320 0.000 0.000 0.208 223 K C 2.175 178.623 176.600 -0.253 0.000 1.048 223 K CA 1.505 57.660 56.287 -0.219 0.000 0.928 223 K CB -0.213 32.221 32.500 -0.110 0.000 0.713 223 K HN 0.409 nan 8.250 nan 0.000 0.442 224 Q N -0.138 119.529 119.800 -0.222 0.000 2.119 224 Q HA -0.091 4.249 4.340 0.000 0.000 0.201 224 Q C 2.056 177.881 176.000 -0.293 0.000 0.972 224 Q CA 1.572 57.258 55.803 -0.195 0.000 0.847 224 Q CB -0.006 28.667 28.738 -0.108 0.000 0.903 224 Q HN 0.284 nan 8.270 nan 0.000 0.433 225 T N 0.903 115.161 114.554 -0.493 0.000 2.777 225 T HA -0.104 4.246 4.350 0.000 0.000 0.266 225 T C 1.702 176.040 174.700 -0.603 0.000 1.040 225 T CA 0.892 62.644 62.100 -0.580 0.000 1.141 225 T CB -0.093 68.185 68.868 -0.983 0.000 0.868 225 T HN 0.069 nan 8.240 nan 0.000 0.444 226 I N 1.699 121.784 120.570 -0.809 0.000 2.315 226 I HA -0.033 4.137 4.170 0.000 0.000 0.248 226 I C 2.595 178.466 176.117 -0.409 0.000 1.117 226 I CA 0.487 61.170 61.300 -1.027 0.000 1.404 226 I CB -0.807 36.502 38.000 -1.151 0.000 1.071 226 I HN 0.173 nan 8.210 nan 0.000 0.419 227 A N -1.119 121.530 122.820 -0.284 0.000 2.066 227 A HA -0.058 4.263 4.320 0.000 0.000 0.218 227 A C 2.263 179.804 177.584 -0.072 0.000 1.157 227 A CA 1.587 53.546 52.037 -0.130 0.000 0.670 227 A CB -0.453 18.479 19.000 -0.114 0.000 0.804 227 A HN 0.375 nan 8.150 nan 0.000 0.453 228 S N -0.057 115.584 115.700 -0.097 0.000 2.557 228 S HA 0.200 4.670 4.470 0.000 0.000 0.223 228 S C 0.366 174.974 174.600 0.014 0.000 0.969 228 S CA -0.511 57.665 58.200 -0.040 0.000 0.927 228 S CB -0.046 63.120 63.200 -0.056 0.000 0.806 228 S HN 0.581 nan 8.310 nan 0.000 0.489 229 N N 0.000 118.740 118.700 0.067 0.000 1.763 229 N HA 0.000 4.740 4.740 0.000 0.000 0.220 229 N CA 0.000 53.176 53.050 0.209 0.000 0.885 229 N CB 0.000 38.666 38.487 0.298 0.000 1.341 229 N HN 0.000 nan 8.380 nan 0.000 0.667