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 2b1m_1_A DATA FIRST_RESID 2 DATA SEQUENCE APESWDWSKK GVITKVKFQG QcGSGWAFSA TGAIEAAHAI ATGNLVSLSE DATA SEQUENCE QELIDcVDES EGcYNGWHYQ SFEWVVKHGG IASEADYPYK ARDGKcKANE DATA SEQUENCE IQDKVTIDNY GVQILSNEST ESEAESSLQS FVLEQPISVS IDAKDFHFYS DATA SEQUENCE GGIYDGGNcS SPYGINHFVL IVGYGSEDGV DYWIAKNSWG EDWGIDGYIR DATA SEQUENCE IQRNTGNLLG VcGMNYFASY PIIEK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.609 177.584 0.042 0.000 1.274 2 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 2 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 3 P HA 0.537 nan 4.420 nan 0.000 0.270 3 P C 1.113 178.521 177.300 0.181 0.000 1.223 3 P CA 0.472 63.643 63.100 0.118 0.000 0.785 3 P CB 0.692 32.486 31.700 0.158 0.000 0.923 4 E N -0.092 120.175 120.200 0.113 0.000 2.216 4 E HA 0.063 4.414 4.350 0.002 0.000 0.192 4 E C 0.875 177.577 176.600 0.169 0.000 0.988 4 E CA 1.176 57.645 56.400 0.116 0.000 0.834 4 E CB -0.240 29.482 29.700 0.037 0.000 0.772 4 E HN 0.623 nan 8.360 nan 0.000 0.479 5 S N -2.530 113.176 115.700 0.010 0.000 2.579 5 S HA 0.659 5.130 4.470 0.002 0.000 0.272 5 S C -1.217 173.153 174.600 -0.384 0.000 1.141 5 S CA -0.699 57.332 58.200 -0.281 0.000 0.843 5 S CB 1.850 64.937 63.200 -0.189 0.000 1.122 5 S HN 0.678 nan 8.310 nan 0.000 0.468 6 W N 1.904 122.659 121.300 -0.908 0.000 3.707 6 W HA 0.462 5.124 4.660 0.002 0.000 0.294 6 W C -2.646 173.573 176.519 -0.500 0.000 1.248 6 W CA -0.309 56.627 57.345 -0.681 0.000 1.217 6 W CB 1.926 30.946 29.460 -0.734 0.000 1.306 6 W HN 0.900 nan 8.180 nan 0.000 0.532 7 D N 3.991 123.806 120.400 -0.975 0.000 2.386 7 D HA 0.188 4.829 4.640 0.002 0.000 0.247 7 D C 0.182 176.153 176.300 -0.549 0.000 1.336 7 D CA -0.340 53.357 54.000 -0.504 0.000 0.976 7 D CB 0.396 41.016 40.800 -0.300 0.000 1.257 7 D HN 0.419 nan 8.370 nan 0.000 0.570 8 W N 2.027 123.231 121.300 -0.160 0.000 2.392 8 W HA -0.158 4.503 4.660 0.001 0.000 0.279 8 W C 2.425 178.936 176.519 -0.012 0.000 1.225 8 W CA 1.006 58.349 57.345 -0.003 0.000 1.233 8 W CB 0.149 29.749 29.460 0.233 0.000 1.122 8 W HN 0.483 nan 8.180 nan 0.000 0.561 9 S N 0.008 115.837 115.700 0.214 0.000 2.547 9 S HA -0.081 4.390 4.470 0.002 0.000 0.235 9 S C 1.274 175.892 174.600 0.030 0.000 0.980 9 S CA 0.828 59.117 58.200 0.149 0.000 0.941 9 S CB -0.278 62.980 63.200 0.096 0.000 0.763 9 S HN 0.336 nan 8.310 nan 0.000 0.532 10 K N 0.185 120.551 120.400 -0.057 0.000 2.358 10 K HA 0.260 4.581 4.320 0.002 0.000 0.200 10 K C 0.742 177.289 176.600 -0.089 0.000 1.030 10 K CA -0.126 56.098 56.287 -0.105 0.000 1.097 10 K CB 0.367 32.749 32.500 -0.198 0.000 0.862 10 K HN 0.118 nan 8.250 nan 0.000 0.534 11 K N 0.043 120.433 120.400 -0.018 0.000 2.372 11 K HA 0.140 4.461 4.320 0.002 0.000 0.200 11 K C 0.671 177.350 176.600 0.131 0.000 1.022 11 K CA 0.356 56.674 56.287 0.051 0.000 1.125 11 K CB 0.969 33.566 32.500 0.162 0.000 0.855 11 K HN 0.291 nan 8.250 nan 0.000 0.524 12 G N 1.777 110.641 108.800 0.106 0.000 2.176 12 G HA2 -0.269 3.692 3.960 0.002 0.000 0.252 12 G HA3 -0.269 3.692 3.960 0.002 0.000 0.252 12 G C 0.570 175.540 174.900 0.117 0.000 1.024 12 G CA 0.565 45.724 45.100 0.099 0.000 0.755 12 G HN 0.291 nan 8.290 nan 0.000 0.507 13 V N -3.157 116.850 119.914 0.156 0.000 3.346 13 V HA 0.621 4.742 4.120 0.002 0.000 0.309 13 V C 0.411 176.569 176.094 0.107 0.000 1.457 13 V CA -0.475 61.893 62.300 0.114 0.000 1.069 13 V CB 0.286 32.162 31.823 0.088 0.000 0.944 13 V HN 0.255 nan 8.190 nan 0.000 0.449 14 I N 2.633 123.289 120.570 0.144 0.000 2.436 14 I HA 0.477 4.648 4.170 0.002 0.000 0.289 14 I C 0.802 177.004 176.117 0.142 0.000 1.010 14 I CA 0.043 61.438 61.300 0.157 0.000 1.098 14 I CB 1.732 39.874 38.000 0.236 0.000 1.266 14 I HN 0.359 nan 8.210 nan 0.000 0.434 15 T N 3.203 117.828 114.554 0.119 0.000 2.726 15 T HA 0.275 4.627 4.350 0.002 0.000 0.294 15 T C 0.438 175.215 174.700 0.129 0.000 1.013 15 T CA -0.709 61.455 62.100 0.106 0.000 0.996 15 T CB 0.731 69.648 68.868 0.081 0.000 1.016 15 T HN 0.658 nan 8.240 nan 0.000 0.529 16 K N 0.061 120.532 120.400 0.117 0.000 2.286 16 K HA 0.333 4.654 4.320 0.002 0.000 0.256 16 K C -0.497 176.179 176.600 0.126 0.000 0.999 16 K CA -0.961 55.406 56.287 0.132 0.000 0.908 16 K CB 0.115 32.681 32.500 0.110 0.000 0.981 16 K HN 0.342 nan 8.250 nan 0.000 0.500 17 V N 2.407 122.404 119.914 0.138 0.000 2.572 17 V HA 0.039 4.161 4.120 0.002 0.000 0.291 17 V C 0.348 176.506 176.094 0.106 0.000 1.039 17 V CA -0.074 62.283 62.300 0.095 0.000 1.055 17 V CB 0.485 32.379 31.823 0.119 0.000 0.969 17 V HN 0.704 nan 8.190 nan 0.000 0.482 18 K N 3.561 124.011 120.400 0.083 0.000 2.240 18 K HA 0.589 4.910 4.320 0.002 0.000 0.237 18 K C -1.063 175.565 176.600 0.047 0.000 1.027 18 K CA -0.603 55.745 56.287 0.101 0.000 0.937 18 K CB 1.280 33.902 32.500 0.204 0.000 1.171 18 K HN 0.466 nan 8.250 nan 0.000 0.479 19 F N 2.227 122.077 119.950 -0.166 0.000 2.499 19 F HA 0.122 4.650 4.527 0.002 0.000 0.333 19 F C 0.891 176.486 175.800 -0.341 0.000 1.138 19 F CA -0.566 57.310 58.000 -0.205 0.000 0.945 19 F CB 1.342 40.311 39.000 -0.051 0.000 1.181 19 F HN 0.526 nan 8.300 nan 0.000 0.435 20 Q N 4.700 123.901 119.800 -0.998 0.000 2.432 20 Q HA 0.339 4.680 4.340 0.002 0.000 0.205 20 Q C 1.106 176.861 176.000 -0.408 0.000 0.945 20 Q CA 0.577 55.907 55.803 -0.788 0.000 0.924 20 Q CB 0.115 28.339 28.738 -0.857 0.000 1.016 20 Q HN 0.914 nan 8.270 nan 0.000 0.503 21 G N 1.571 109.757 108.800 -1.023 0.000 2.601 21 G HA2 -0.288 3.673 3.960 0.002 0.000 0.261 21 G HA3 -0.288 3.673 3.960 0.002 0.000 0.261 21 G C -0.606 174.033 174.900 -0.434 0.000 1.289 21 G CA 0.001 44.711 45.100 -0.650 0.000 0.920 21 G HN 0.362 nan 8.290 nan 0.000 0.571 22 Q N -0.043 119.617 119.800 -0.234 0.000 3.027 22 Q HA 0.441 4.782 4.340 0.002 0.000 0.260 22 Q C 0.098 176.019 176.000 -0.132 0.000 1.379 22 Q CA 0.517 56.203 55.803 -0.194 0.000 1.038 22 Q CB -0.166 28.493 28.738 -0.132 0.000 1.578 22 Q HN 1.110 nan 8.270 nan 0.000 0.571 23 c N -0.655 117.868 118.600 -0.128 0.000 2.871 23 c HA 0.572 5.143 4.570 0.002 0.000 0.378 23 c C 0.813 174.887 174.090 -0.026 0.000 1.052 23 c CA -0.610 55.695 56.329 -0.040 0.000 1.250 23 c CB 1.036 43.558 42.510 0.021 0.000 1.689 23 c HN 0.750 nan 8.230 nan 0.000 0.506 24 G N 4.114 112.914 108.800 -0.000 0.000 3.197 24 G HA2 0.324 4.285 3.960 0.002 0.000 0.257 24 G HA3 0.324 4.285 3.960 0.002 0.000 0.257 24 G C 0.792 175.788 174.900 0.161 0.000 0.835 24 G CA 0.492 45.608 45.100 0.027 0.000 2.001 24 G HN 1.409 nan 8.290 nan 0.000 0.625 25 S N -0.545 115.203 115.700 0.080 0.000 2.574 25 S HA 0.230 4.701 4.470 0.002 0.000 0.242 25 S C 1.967 176.443 174.600 -0.207 0.000 0.982 25 S CA 0.164 58.263 58.200 -0.169 0.000 0.977 25 S CB 0.977 64.124 63.200 -0.090 0.000 0.814 25 S HN 0.366 nan 8.310 nan 0.000 0.464 26 G N 2.621 111.459 108.800 0.063 0.000 2.469 26 G HA2 -0.214 3.747 3.960 0.002 0.000 0.220 26 G HA3 -0.214 3.747 3.960 0.002 0.000 0.220 26 G C 1.350 176.170 174.900 -0.134 0.000 1.136 26 G CA 0.951 46.080 45.100 0.049 0.000 0.759 26 G HN 0.786 nan 8.290 nan 0.000 0.562 27 W N 1.149 122.264 121.300 -0.310 0.000 2.335 27 W HA 0.043 4.704 4.660 0.002 0.000 0.311 27 W C 2.247 178.430 176.519 -0.561 0.000 1.213 27 W CA 1.349 58.165 57.345 -0.882 0.000 1.274 27 W CB -1.358 27.380 29.460 -1.203 0.000 1.148 27 W HN 0.311 nan 8.180 nan 0.000 0.498 28 A N 0.683 122.720 122.820 -1.305 0.000 1.930 28 A HA -0.077 4.244 4.320 0.002 0.000 0.217 28 A C 1.903 179.039 177.584 -0.745 0.000 1.175 28 A CA 1.493 52.785 52.037 -1.242 0.000 0.627 28 A CB -1.358 16.633 19.000 -1.682 0.000 0.815 28 A HN 0.226 nan 8.150 nan 0.000 0.443 29 F N 1.026 120.639 119.950 -0.562 0.000 2.259 29 F HA -0.132 4.396 4.527 0.002 0.000 0.298 29 F C 2.944 178.594 175.800 -0.250 0.000 1.088 29 F CA 1.545 59.322 58.000 -0.373 0.000 1.358 29 F CB -0.244 38.561 39.000 -0.325 0.000 1.040 29 F HN 0.352 nan 8.300 nan 0.000 0.505 30 S N 0.027 115.684 115.700 -0.072 0.000 2.402 30 S HA -0.111 4.360 4.470 0.002 0.000 0.229 30 S C 2.187 176.798 174.600 0.019 0.000 1.021 30 S CA 0.771 58.965 58.200 -0.011 0.000 0.974 30 S CB -0.761 62.455 63.200 0.027 0.000 0.800 30 S HN 0.226 nan 8.310 nan 0.000 0.484 31 A N 2.314 125.062 122.820 -0.119 0.000 1.872 31 A HA 0.007 4.329 4.320 0.002 0.000 0.214 31 A C 2.591 180.205 177.584 0.050 0.000 1.187 31 A CA 2.054 54.044 52.037 -0.077 0.000 0.614 31 A CB -1.693 17.055 19.000 -0.421 0.000 0.826 31 A HN 0.770 nan 8.150 nan 0.000 0.442 32 T N -2.461 112.015 114.554 -0.129 0.000 2.777 32 T HA 0.008 4.359 4.350 0.002 0.000 0.266 32 T C 1.933 176.619 174.700 -0.023 0.000 1.040 32 T CA 1.573 63.605 62.100 -0.114 0.000 1.141 32 T CB -1.000 67.707 68.868 -0.268 0.000 0.868 32 T HN 0.413 nan 8.240 nan 0.000 0.444 33 G N 1.334 110.130 108.800 -0.006 0.000 2.442 33 G HA2 0.030 3.991 3.960 0.002 0.000 0.219 33 G HA3 0.030 3.991 3.960 0.002 0.000 0.219 33 G C 1.884 176.823 174.900 0.066 0.000 1.141 33 G CA 0.875 45.999 45.100 0.040 0.000 0.763 33 G HN 0.755 nan 8.290 nan 0.000 0.554 34 A N 0.556 123.441 122.820 0.109 0.000 1.897 34 A HA 0.166 4.487 4.320 0.002 0.000 0.215 34 A C 2.385 179.995 177.584 0.043 0.000 1.181 34 A CA 1.058 53.154 52.037 0.099 0.000 0.620 34 A CB -0.267 18.856 19.000 0.204 0.000 0.821 34 A HN 0.360 nan 8.150 nan 0.000 0.443 35 I N -0.313 120.310 120.570 0.089 0.000 2.252 35 I HA -0.243 3.929 4.170 0.002 0.000 0.245 35 I C 2.425 178.575 176.117 0.054 0.000 1.102 35 I CA 1.438 62.771 61.300 0.054 0.000 1.385 35 I CB -0.445 37.606 38.000 0.086 0.000 1.064 35 I HN 0.417 nan 8.210 nan 0.000 0.414 36 E N 1.103 121.332 120.200 0.049 0.000 2.058 36 E HA -0.234 4.117 4.350 0.002 0.000 0.194 36 E C 2.353 178.990 176.600 0.062 0.000 0.997 36 E CA 1.453 57.893 56.400 0.067 0.000 0.801 36 E CB -0.224 29.505 29.700 0.048 0.000 0.746 36 E HN 0.530 nan 8.360 nan 0.000 0.450 37 A N 1.484 124.310 122.820 0.009 0.000 1.855 37 A HA -0.070 4.251 4.320 0.002 0.000 0.215 37 A C 2.424 179.925 177.584 -0.137 0.000 1.191 37 A CA 1.632 53.624 52.037 -0.075 0.000 0.613 37 A CB -0.771 18.154 19.000 -0.126 0.000 0.829 37 A HN 0.289 nan 8.150 nan 0.000 0.442 38 A N -0.919 121.836 122.820 -0.107 0.000 1.940 38 A HA -0.212 4.109 4.320 0.002 0.000 0.219 38 A C 2.042 179.609 177.584 -0.029 0.000 1.176 38 A CA 2.279 54.254 52.037 -0.105 0.000 0.631 38 A CB -0.882 18.075 19.000 -0.072 0.000 0.814 38 A HN 0.784 nan 8.150 nan 0.000 0.446 39 H N -0.063 118.971 119.070 -0.060 0.000 2.326 39 H HA 0.088 4.645 4.556 0.002 0.000 0.301 39 H C 2.151 177.465 175.328 -0.023 0.000 1.081 39 H CA 1.867 57.898 56.048 -0.029 0.000 1.334 39 H CB -0.329 29.427 29.762 -0.010 0.000 1.385 39 H HN 0.366 nan 8.280 nan 0.000 0.504 40 A N 0.591 123.345 122.820 -0.110 0.000 1.902 40 A HA -0.081 4.240 4.320 0.002 0.000 0.217 40 A C 2.574 180.089 177.584 -0.115 0.000 1.181 40 A CA 1.574 53.531 52.037 -0.133 0.000 0.623 40 A CB -0.795 18.191 19.000 -0.024 0.000 0.818 40 A HN 0.514 nan 8.150 nan 0.000 0.443 41 I N -0.463 120.035 120.570 -0.120 0.000 2.252 41 I HA -0.252 3.919 4.170 0.002 0.000 0.245 41 I C 2.857 178.940 176.117 -0.056 0.000 1.102 41 I CA 1.117 62.361 61.300 -0.093 0.000 1.385 41 I CB -0.213 37.644 38.000 -0.239 0.000 1.064 41 I HN 0.362 nan 8.210 nan 0.000 0.414 42 A N 0.157 122.925 122.820 -0.087 0.000 1.975 42 A HA -0.118 4.203 4.320 0.002 0.000 0.215 42 A C 2.300 179.832 177.584 -0.086 0.000 1.170 42 A CA 1.840 53.840 52.037 -0.061 0.000 0.656 42 A CB -0.645 18.333 19.000 -0.037 0.000 0.821 42 A HN 0.478 nan 8.150 nan 0.000 0.449 43 T N -5.985 108.456 114.554 -0.189 0.000 2.971 43 T HA 0.423 4.774 4.350 0.002 0.000 0.252 43 T C 1.377 175.993 174.700 -0.139 0.000 1.022 43 T CA 1.148 63.134 62.100 -0.191 0.000 0.980 43 T CB 0.400 69.057 68.868 -0.352 0.000 1.044 43 T HN 1.662 nan 8.240 nan 0.000 0.501 44 G N 1.776 110.499 108.800 -0.128 0.000 2.157 44 G HA2 -0.200 3.761 3.960 0.002 0.000 0.248 44 G HA3 -0.200 3.761 3.960 0.002 0.000 0.248 44 G C -0.247 174.619 174.900 -0.057 0.000 0.979 44 G CA -0.103 44.962 45.100 -0.058 0.000 0.650 44 G HN 0.627 nan 8.290 nan 0.000 0.529 45 N N -0.029 118.598 118.700 -0.122 0.000 2.399 45 N HA 0.511 5.252 4.740 0.002 0.000 0.280 45 N C -1.080 174.426 175.510 -0.006 0.000 1.008 45 N CA -0.482 52.540 53.050 -0.046 0.000 0.894 45 N CB 2.155 40.639 38.487 -0.006 0.000 1.273 45 N HN 0.248 nan 8.380 nan 0.000 0.486 46 L N 3.089 124.341 121.223 0.048 0.000 2.272 46 L HA 0.590 4.931 4.340 0.002 0.000 0.289 46 L C -0.801 176.129 176.870 0.101 0.000 1.032 46 L CA -0.557 54.333 54.840 0.084 0.000 0.810 46 L CB 1.235 43.334 42.059 0.067 0.000 1.205 46 L HN 0.267 nan 8.230 nan 0.000 0.422 47 V N 4.447 124.437 119.914 0.127 0.000 2.760 47 V HA 0.540 4.661 4.120 0.002 0.000 0.309 47 V C -0.377 175.754 176.094 0.061 0.000 1.077 47 V CA -0.393 61.961 62.300 0.090 0.000 0.910 47 V CB 2.517 34.394 31.823 0.091 0.000 1.008 47 V HN 0.884 nan 8.190 nan 0.000 0.424 48 S N 5.949 121.674 115.700 0.042 0.000 2.531 48 S HA 0.587 5.058 4.470 0.002 0.000 0.279 48 S C -0.458 174.135 174.600 -0.011 0.000 1.305 48 S CA -0.211 58.000 58.200 0.019 0.000 1.058 48 S CB -0.115 63.099 63.200 0.025 0.000 0.899 48 S HN 0.589 nan 8.310 nan 0.000 0.493 49 L N 3.073 124.267 121.223 -0.049 0.000 2.313 49 L HA 0.513 4.854 4.340 0.002 0.000 0.268 49 L C 0.437 177.212 176.870 -0.159 0.000 1.010 49 L CA -0.866 53.922 54.840 -0.086 0.000 0.814 49 L CB 1.709 43.716 42.059 -0.086 0.000 1.304 49 L HN 0.554 nan 8.230 nan 0.000 0.441 50 S N -0.043 115.552 115.700 -0.175 0.000 2.430 50 S HA 0.100 4.571 4.470 0.002 0.000 0.282 50 S C 0.622 174.957 174.600 -0.443 0.000 1.186 50 S CA -0.437 57.604 58.200 -0.265 0.000 1.060 50 S CB 0.485 63.546 63.200 -0.230 0.000 0.966 50 S HN 0.611 nan 8.310 nan 0.000 0.501 51 E N 3.292 123.154 120.200 -0.563 0.000 2.158 51 E HA -0.057 4.294 4.350 0.002 0.000 0.191 51 E C 1.890 178.144 176.600 -0.577 0.000 0.982 51 E CA 0.646 56.580 56.400 -0.777 0.000 0.823 51 E CB -0.130 28.743 29.700 -1.378 0.000 0.766 51 E HN 0.683 nan 8.360 nan 0.000 0.468 52 Q N 1.033 120.618 119.800 -0.358 0.000 2.124 52 Q HA -0.201 4.140 4.340 0.002 0.000 0.202 52 Q C 1.934 177.523 176.000 -0.683 0.000 0.977 52 Q CA 1.824 57.443 55.803 -0.306 0.000 0.850 52 Q CB -0.100 28.604 28.738 -0.057 0.000 0.901 52 Q HN 0.404 nan 8.270 nan 0.000 0.429 53 E N -0.680 118.827 120.200 -1.154 0.000 2.085 53 E HA -0.193 4.158 4.350 0.002 0.000 0.194 53 E C 1.800 177.865 176.600 -0.891 0.000 0.994 53 E CA 1.220 56.821 56.400 -1.332 0.000 0.801 53 E CB -0.140 28.902 29.700 -1.098 0.000 0.743 53 E HN 0.445 nan 8.360 nan 0.000 0.453 54 L N 0.446 121.207 121.223 -0.770 0.000 2.027 54 L HA -0.169 4.172 4.340 0.002 0.000 0.206 54 L C 2.589 179.212 176.870 -0.411 0.000 1.074 54 L CA 0.886 55.313 54.840 -0.688 0.000 0.745 54 L CB -0.420 41.267 42.059 -0.619 0.000 0.898 54 L HN 0.233 nan 8.230 nan 0.000 0.433 55 I N 0.207 120.543 120.570 -0.390 0.000 2.163 55 I HA -0.328 3.843 4.170 0.002 0.000 0.243 55 I C 2.033 178.100 176.117 -0.083 0.000 1.085 55 I CA 1.444 62.675 61.300 -0.116 0.000 1.347 55 I CB -0.375 37.536 38.000 -0.148 0.000 1.044 55 I HN 0.318 nan 8.210 nan 0.000 0.408 56 D N -0.145 120.143 120.400 -0.187 0.000 2.194 56 D HA -0.064 4.577 4.640 0.002 0.000 0.204 56 D C 2.084 178.287 176.300 -0.161 0.000 0.964 56 D CA 1.076 55.007 54.000 -0.115 0.000 0.846 56 D CB -0.108 40.678 40.800 -0.024 0.000 0.962 56 D HN 0.401 nan 8.370 nan 0.000 0.490 57 c N 0.147 118.525 118.600 -0.370 0.000 2.700 57 c HA 0.172 4.744 4.570 0.002 0.000 0.297 57 c C 1.207 174.975 174.090 -0.536 0.000 1.293 57 c CA -0.423 55.631 56.329 -0.459 0.000 1.756 57 c CB 0.206 42.256 42.510 -0.767 0.000 2.210 57 c HN -0.015 nan 8.230 nan 0.000 0.553 58 V N 3.634 123.177 119.914 -0.618 0.000 2.324 58 V HA 0.002 4.123 4.120 0.002 0.000 0.244 58 V C 0.811 176.815 176.094 -0.151 0.000 1.144 58 V CA 0.806 62.885 62.300 -0.367 0.000 1.158 58 V CB -0.585 31.080 31.823 -0.262 0.000 1.254 58 V HN 0.485 nan 8.190 nan 0.000 0.492 59 D N 2.702 123.079 120.400 -0.038 0.000 2.221 59 D HA -0.165 4.476 4.640 0.002 0.000 0.204 59 D C 1.851 178.130 176.300 -0.035 0.000 0.982 59 D CA 1.272 55.264 54.000 -0.012 0.000 0.857 59 D CB 0.341 41.170 40.800 0.049 0.000 0.934 59 D HN 0.683 nan 8.370 nan 0.000 0.475 60 E N 0.235 120.406 120.200 -0.048 0.000 2.274 60 E HA 0.001 4.352 4.350 0.002 0.000 0.194 60 E C 0.752 177.284 176.600 -0.113 0.000 0.996 60 E CA 0.250 56.612 56.400 -0.064 0.000 0.840 60 E CB 0.325 29.982 29.700 -0.071 0.000 0.772 60 E HN 0.022 nan 8.360 nan 0.000 0.491 61 S N 0.425 115.985 115.700 -0.232 0.000 2.713 61 S HA 0.184 4.655 4.470 0.002 0.000 0.277 61 S C 0.370 174.808 174.600 -0.269 0.000 1.168 61 S CA -0.520 57.430 58.200 -0.416 0.000 0.994 61 S CB 0.777 63.351 63.200 -1.044 0.000 1.054 61 S HN 0.043 nan 8.310 nan 0.000 0.555 62 E N 1.097 121.125 120.200 -0.286 0.000 3.105 62 E HA 0.298 4.649 4.350 0.002 0.000 0.219 62 E C 1.033 177.663 176.600 0.050 0.000 1.064 62 E CA -0.062 56.301 56.400 -0.062 0.000 1.342 62 E CB 0.103 29.838 29.700 0.058 0.000 1.295 62 E HN 0.829 nan 8.360 nan 0.000 0.438 63 G N 1.120 109.987 108.800 0.110 0.000 2.698 63 G HA2 -0.434 3.527 3.960 0.002 0.000 0.337 63 G HA3 -0.434 3.527 3.960 0.002 0.000 0.337 63 G C 1.298 176.409 174.900 0.352 0.000 1.286 63 G CA 0.716 45.982 45.100 0.277 0.000 1.000 63 G HN 0.501 nan 8.290 nan 0.000 0.547 64 c N -0.125 118.596 118.600 0.200 0.000 2.539 64 c HA 0.261 4.832 4.570 0.002 0.000 0.271 64 c C 2.127 176.313 174.090 0.160 0.000 1.412 64 c CA 1.057 57.485 56.329 0.164 0.000 1.729 64 c CB -1.742 40.812 42.510 0.073 0.000 1.739 64 c HN 0.517 nan 8.230 nan 0.000 0.570 65 Y N 1.417 121.752 120.300 0.058 0.000 2.177 65 Y HA 0.188 4.739 4.550 0.002 0.000 0.291 65 Y C 1.092 176.996 175.900 0.007 0.000 1.117 65 Y CA 1.572 59.677 58.100 0.009 0.000 1.114 65 Y CB 0.126 38.572 38.460 -0.024 0.000 1.017 65 Y HN 0.304 nan 8.280 nan 0.000 0.505 66 N N -1.649 117.004 118.700 -0.079 0.000 3.533 66 N HA 0.402 5.143 4.740 0.002 0.000 0.229 66 N C -1.192 173.888 175.510 -0.716 0.000 1.418 66 N CA 0.340 53.215 53.050 -0.291 0.000 0.880 66 N CB 1.126 39.351 38.487 -0.436 0.000 1.415 66 N HN 0.463 nan 8.380 nan 0.000 0.491 67 G N -0.448 107.473 108.800 -1.466 0.000 2.561 67 G HA2 0.597 4.558 3.960 0.002 0.000 0.310 67 G HA3 0.597 4.558 3.960 0.002 0.000 0.310 67 G C -2.295 171.540 174.900 -1.776 0.000 1.292 67 G CA -0.602 43.168 45.100 -2.216 0.000 0.811 67 G HN 0.342 nan 8.290 nan 0.000 0.482 68 W N -0.177 120.426 121.300 -1.162 0.000 2.915 68 W HA 0.501 5.162 4.660 0.002 0.000 0.337 68 W C 1.156 177.299 176.519 -0.627 0.000 1.102 68 W CA -0.520 56.363 57.345 -0.770 0.000 1.224 68 W CB 1.563 30.723 29.460 -0.499 0.000 1.416 68 W HN 0.818 nan 8.180 nan 0.000 0.503 69 H N -0.025 118.711 119.070 -0.557 0.000 2.326 69 H HA -0.252 4.305 4.556 0.001 0.000 0.301 69 H C 1.810 176.673 175.328 -0.775 0.000 1.081 69 H CA 1.984 57.643 56.048 -0.647 0.000 1.334 69 H CB -1.659 27.867 29.762 -0.393 0.000 1.385 69 H HN 0.653 nan 8.280 nan 0.000 0.504 70 Y N 1.241 121.479 120.300 -0.104 0.000 2.293 70 Y HA -0.028 4.524 4.550 0.003 0.000 0.291 70 Y C 2.090 177.806 175.900 -0.307 0.000 1.137 70 Y CA 1.037 58.995 58.100 -0.238 0.000 1.202 70 Y CB -0.484 37.991 38.460 0.026 0.000 0.990 70 Y HN 0.186 nan 8.280 nan 0.000 0.537 71 Q N 0.555 119.770 119.800 -0.975 0.000 2.224 71 Q HA -0.095 4.246 4.340 0.002 0.000 0.203 71 Q C 2.298 178.097 176.000 -0.335 0.000 0.970 71 Q CA 1.424 56.816 55.803 -0.685 0.000 0.865 71 Q CB -0.097 28.251 28.738 -0.650 0.000 0.922 71 Q HN 0.542 nan 8.270 nan 0.000 0.445 72 S N 0.485 115.954 115.700 -0.384 0.000 2.357 72 S HA -0.059 4.412 4.470 0.002 0.000 0.221 72 S C 1.610 176.121 174.600 -0.148 0.000 1.031 72 S CA 0.926 58.973 58.200 -0.255 0.000 0.982 72 S CB -0.275 62.696 63.200 -0.381 0.000 0.853 72 S HN 0.337 nan 8.310 nan 0.000 0.458 73 F N 1.747 121.572 119.950 -0.208 0.000 2.134 73 F HA -0.100 4.427 4.527 0.001 0.000 0.299 73 F C 2.697 178.308 175.800 -0.315 0.000 1.097 73 F CA 1.025 58.860 58.000 -0.275 0.000 1.264 73 F CB -0.249 38.482 39.000 -0.450 0.000 1.001 73 F HN 0.248 nan 8.300 nan 0.000 0.479 74 E N -0.082 119.894 120.200 -0.372 0.000 2.077 74 E HA -0.289 4.062 4.350 0.002 0.000 0.193 74 E C 2.058 178.721 176.600 0.106 0.000 0.989 74 E CA 1.598 57.926 56.400 -0.120 0.000 0.800 74 E CB -0.366 29.293 29.700 -0.068 0.000 0.746 74 E HN 0.536 nan 8.360 nan 0.000 0.452 75 W N 0.518 121.800 121.300 -0.029 0.000 2.358 75 W HA -0.210 4.451 4.660 0.001 0.000 0.303 75 W C 1.971 178.599 176.519 0.182 0.000 1.208 75 W CA 1.490 58.892 57.345 0.095 0.000 1.274 75 W CB -0.218 29.217 29.460 -0.041 0.000 1.138 75 W HN -0.087 nan 8.180 nan 0.000 0.515 76 V N 0.001 120.135 119.914 0.366 0.000 2.407 76 V HA -0.307 3.814 4.120 0.002 0.000 0.248 76 V C 2.011 178.135 176.094 0.051 0.000 1.055 76 V CA 1.752 64.195 62.300 0.238 0.000 1.049 76 V CB -1.091 30.896 31.823 0.273 0.000 0.662 76 V HN 0.123 nan 8.190 nan 0.000 0.455 77 V N -0.016 119.943 119.914 0.074 0.000 2.307 77 V HA -0.266 3.855 4.120 0.002 0.000 0.245 77 V C 2.396 178.448 176.094 -0.070 0.000 1.045 77 V CA 2.339 64.663 62.300 0.040 0.000 1.024 77 V CB -0.622 31.278 31.823 0.128 0.000 0.651 77 V HN 0.551 nan 8.190 nan 0.000 0.449 78 K N -0.406 119.915 120.400 -0.131 0.000 2.148 78 K HA -0.169 4.152 4.320 0.002 0.000 0.204 78 K C 1.407 177.635 176.600 -0.620 0.000 1.050 78 K CA 1.503 57.592 56.287 -0.331 0.000 0.942 78 K CB -0.073 32.220 32.500 -0.345 0.000 0.724 78 K HN 0.627 nan 8.250 nan 0.000 0.446 79 H N -1.410 117.336 119.070 -0.540 0.000 2.487 79 H HA 0.271 4.828 4.556 0.002 0.000 0.290 79 H C 0.471 175.606 175.328 -0.321 0.000 1.081 79 H CA 0.339 56.042 56.048 -0.576 0.000 1.116 79 H CB 0.989 30.030 29.762 -1.202 0.000 1.560 79 H HN 0.417 nan 8.280 nan 0.000 0.548 80 G N 0.106 108.818 108.800 -0.147 0.000 2.203 80 G HA2 -0.044 3.917 3.960 0.002 0.000 0.263 80 G HA3 -0.044 3.917 3.960 0.002 0.000 0.263 80 G C 0.623 175.509 174.900 -0.024 0.000 1.012 80 G CA 0.428 45.486 45.100 -0.069 0.000 0.749 80 G HN 1.056 nan 8.290 nan 0.000 0.512 81 G N -1.543 107.253 108.800 -0.007 0.000 2.381 81 G HA2 0.345 4.306 3.960 0.002 0.000 0.672 81 G HA3 0.345 4.306 3.960 0.002 0.000 0.672 81 G C -0.700 174.270 174.900 0.116 0.000 1.324 81 G CA -0.209 44.913 45.100 0.038 0.000 0.975 81 G HN 1.447 nan 8.290 nan 0.000 0.593 82 I N 0.667 121.296 120.570 0.098 0.000 2.530 82 I HA 0.745 4.916 4.170 0.002 0.000 0.297 82 I C 0.842 176.991 176.117 0.054 0.000 1.011 82 I CA -0.670 60.705 61.300 0.124 0.000 1.107 82 I CB 1.635 39.677 38.000 0.070 0.000 1.285 82 I HN 1.363 nan 8.210 nan 0.000 0.436 83 A N 4.655 127.516 122.820 0.069 0.000 2.346 83 A HA 0.465 4.787 4.320 0.002 0.000 0.252 83 A C 0.198 177.793 177.584 0.019 0.000 1.089 83 A CA 0.012 52.093 52.037 0.074 0.000 0.797 83 A CB 0.208 19.317 19.000 0.181 0.000 1.047 83 A HN 0.821 nan 8.150 nan 0.000 0.494 84 S N -0.395 115.327 115.700 0.036 0.000 2.632 84 S HA 0.259 4.730 4.470 0.002 0.000 0.267 84 S C 0.791 175.406 174.600 0.026 0.000 1.276 84 S CA 0.350 58.559 58.200 0.015 0.000 0.998 84 S CB 1.147 64.361 63.200 0.024 0.000 0.953 84 S HN 0.748 nan 8.310 nan 0.000 0.547 85 E N 1.589 121.792 120.200 0.004 0.000 2.085 85 E HA -0.096 4.255 4.350 0.002 0.000 0.194 85 E C 2.063 178.695 176.600 0.053 0.000 0.994 85 E CA 1.857 58.263 56.400 0.011 0.000 0.801 85 E CB -0.855 28.846 29.700 0.002 0.000 0.743 85 E HN 0.806 nan 8.360 nan 0.000 0.453 86 A N 0.692 123.541 122.820 0.049 0.000 1.877 86 A HA -0.174 4.148 4.320 0.002 0.000 0.216 86 A C 1.802 179.420 177.584 0.056 0.000 1.186 86 A CA 1.874 53.941 52.037 0.051 0.000 0.620 86 A CB -0.563 18.462 19.000 0.040 0.000 0.822 86 A HN 0.250 nan 8.150 nan 0.000 0.443 87 D N -2.780 117.659 120.400 0.065 0.000 2.317 87 D HA 0.012 4.653 4.640 0.002 0.000 0.211 87 D C -0.087 176.270 176.300 0.095 0.000 0.966 87 D CA 0.885 54.923 54.000 0.063 0.000 0.876 87 D CB -0.004 40.834 40.800 0.063 0.000 0.927 87 D HN 0.605 nan 8.370 nan 0.000 0.519 88 Y N 0.245 120.538 120.300 -0.010 0.000 2.544 88 Y HA 0.254 4.805 4.550 0.002 0.000 0.347 88 Y C -2.577 173.315 175.900 -0.015 0.000 1.089 88 Y CA -2.399 55.689 58.100 -0.020 0.000 1.230 88 Y CB 1.425 39.864 38.460 -0.035 0.000 1.101 88 Y HN -0.207 nan 8.280 nan 0.000 0.641 89 P HA -0.155 nan 4.420 nan 0.000 0.267 89 P C -1.118 176.302 177.300 0.200 0.000 1.201 89 P CA 0.473 63.671 63.100 0.164 0.000 0.775 89 P CB 0.426 32.185 31.700 0.097 0.000 0.854 90 Y N 2.582 122.902 120.300 0.033 0.000 2.359 90 Y HA 0.130 4.681 4.550 0.002 0.000 0.334 90 Y C 1.212 177.132 175.900 0.033 0.000 1.058 90 Y CA 0.315 58.420 58.100 0.008 0.000 1.244 90 Y CB 0.641 39.117 38.460 0.027 0.000 1.187 90 Y HN 0.317 nan 8.280 nan 0.000 0.510 91 K N 4.488 124.610 120.400 -0.462 0.000 2.355 91 K HA 0.374 4.695 4.320 0.002 0.000 0.198 91 K C 0.661 176.916 176.600 -0.574 0.000 1.039 91 K CA 0.473 56.535 56.287 -0.376 0.000 1.075 91 K CB 0.472 32.859 32.500 -0.188 0.000 0.870 91 K HN 0.793 nan 8.250 nan 0.000 0.540 92 A N 2.476 124.575 122.820 -1.201 0.000 2.832 92 A HA -0.253 4.068 4.320 0.002 0.000 0.280 92 A C 0.102 177.493 177.584 -0.322 0.000 1.464 92 A CA 1.751 53.302 52.037 -0.811 0.000 0.804 92 A CB -1.898 16.837 19.000 -0.441 0.000 1.020 92 A HN 0.595 nan 8.150 nan 0.000 0.563 93 R N -2.110 118.232 120.500 -0.262 0.000 2.712 93 R HA 0.567 4.908 4.340 0.002 0.000 0.272 93 R C -1.591 174.658 176.300 -0.084 0.000 1.032 93 R CA -0.654 55.372 56.100 -0.123 0.000 0.874 93 R CB 0.249 30.488 30.300 -0.102 0.000 1.256 93 R HN 0.011 nan 8.270 nan 0.000 0.468 94 D N -0.050 120.329 120.400 -0.036 0.000 2.472 94 D HA 0.431 5.072 4.640 0.002 0.000 0.237 94 D C 0.136 176.422 176.300 -0.023 0.000 1.141 94 D CA 1.327 55.317 54.000 -0.017 0.000 0.875 94 D CB 1.269 42.069 40.800 -0.001 0.000 1.192 94 D HN 0.740 nan 8.370 nan 0.000 0.450 95 G N 0.151 108.945 108.800 -0.011 0.000 2.687 95 G HA2 0.416 4.378 3.960 0.002 0.000 0.291 95 G HA3 0.416 4.378 3.960 0.002 0.000 0.291 95 G C -1.192 173.718 174.900 0.017 0.000 1.420 95 G CA -0.887 44.215 45.100 0.002 0.000 0.796 95 G HN 0.386 nan 8.290 nan 0.000 0.485 96 K N -0.480 119.933 120.400 0.022 0.000 2.249 96 K HA 0.360 4.681 4.320 0.002 0.000 0.280 96 K C 0.078 176.718 176.600 0.066 0.000 1.033 96 K CA -0.531 55.772 56.287 0.027 0.000 0.946 96 K CB 0.847 33.353 32.500 0.011 0.000 1.005 96 K HN 0.509 nan 8.250 nan 0.000 0.469 97 c N 5.307 123.948 118.600 0.069 0.000 2.638 97 c HA 0.132 4.703 4.570 0.002 0.000 0.410 97 c C 0.405 174.575 174.090 0.134 0.000 1.404 97 c CA -0.001 56.398 56.329 0.117 0.000 1.651 97 c CB -1.074 41.486 42.510 0.082 0.000 2.495 97 c HN 0.871 nan 8.230 nan 0.000 0.606 98 K N 4.603 125.122 120.400 0.198 0.000 2.618 98 K HA 0.215 4.536 4.320 0.002 0.000 0.207 98 K C 1.470 178.166 176.600 0.160 0.000 1.058 98 K CA 0.289 56.606 56.287 0.050 0.000 1.086 98 K CB 0.342 32.689 32.500 -0.255 0.000 0.827 98 K HN 0.770 nan 8.250 nan 0.000 0.481 99 A N 1.770 124.769 122.820 0.299 0.000 1.940 99 A HA -0.215 4.106 4.320 0.002 0.000 0.219 99 A C 1.798 179.505 177.584 0.204 0.000 1.176 99 A CA 1.455 53.693 52.037 0.335 0.000 0.631 99 A CB -0.314 18.960 19.000 0.457 0.000 0.814 99 A HN 0.331 nan 8.150 nan 0.000 0.446 100 N N -0.161 118.628 118.700 0.149 0.000 2.364 100 N HA -0.127 4.614 4.740 0.002 0.000 0.183 100 N C 1.149 176.695 175.510 0.061 0.000 1.022 100 N CA 1.292 54.399 53.050 0.095 0.000 0.883 100 N CB -0.175 38.357 38.487 0.076 0.000 0.965 100 N HN 0.687 nan 8.380 nan 0.000 0.438 101 E N -0.097 120.130 120.200 0.046 0.000 2.479 101 E HA 0.097 4.448 4.350 0.002 0.000 0.193 101 E C -0.022 176.588 176.600 0.018 0.000 1.049 101 E CA -0.081 56.326 56.400 0.011 0.000 0.870 101 E CB 0.555 30.234 29.700 -0.034 0.000 0.944 101 E HN 0.156 nan 8.360 nan 0.000 0.492 102 I N 1.783 122.390 120.570 0.060 0.000 2.371 102 I HA 0.032 4.203 4.170 0.002 0.000 0.290 102 I C 1.211 177.363 176.117 0.059 0.000 1.028 102 I CA 0.489 61.834 61.300 0.075 0.000 1.345 102 I CB 1.223 39.312 38.000 0.148 0.000 1.407 102 I HN 0.083 nan 8.210 nan 0.000 0.501 103 Q N 2.980 122.806 119.800 0.043 0.000 2.141 103 Q HA 0.039 4.380 4.340 0.002 0.000 0.194 103 Q C -0.322 175.698 176.000 0.034 0.000 0.975 103 Q CA 0.519 56.342 55.803 0.033 0.000 0.834 103 Q CB 0.368 29.120 28.738 0.023 0.000 0.916 103 Q HN 0.589 nan 8.270 nan 0.000 0.484 104 D N 1.990 122.410 120.400 0.033 0.000 2.308 104 D HA 0.215 4.856 4.640 0.002 0.000 0.251 104 D C -0.578 175.739 176.300 0.028 0.000 1.127 104 D CA 0.432 54.448 54.000 0.027 0.000 0.876 104 D CB 1.067 41.882 40.800 0.025 0.000 1.176 104 D HN 0.028 nan 8.370 nan 0.000 0.446 105 K N 0.488 120.896 120.400 0.013 0.000 2.477 105 K HA 0.528 4.849 4.320 0.002 0.000 0.255 105 K C -1.052 175.519 176.600 -0.048 0.000 0.952 105 K CA -0.990 55.299 56.287 0.004 0.000 0.826 105 K CB 2.613 35.129 32.500 0.026 0.000 1.331 105 K HN 0.057 nan 8.250 nan 0.000 0.437 106 V N 2.277 122.133 119.914 -0.097 0.000 2.370 106 V HA 0.253 4.374 4.120 0.002 0.000 0.279 106 V C 0.225 176.253 176.094 -0.110 0.000 1.029 106 V CA -0.452 61.710 62.300 -0.231 0.000 0.870 106 V CB 1.253 32.828 31.823 -0.412 0.000 0.984 106 V HN 0.977 nan 8.190 nan 0.000 0.451 107 T N 3.913 118.427 114.554 -0.067 0.000 2.927 107 T HA 0.839 5.190 4.350 0.002 0.000 0.281 107 T C -0.389 174.323 174.700 0.021 0.000 0.998 107 T CA -0.635 61.462 62.100 -0.004 0.000 1.019 107 T CB 1.759 70.632 68.868 0.009 0.000 1.061 107 T HN 0.648 nan 8.240 nan 0.000 0.518 108 I N -1.408 119.183 120.570 0.035 0.000 2.828 108 I HA 0.565 4.736 4.170 0.002 0.000 0.302 108 I C -0.475 175.663 176.117 0.036 0.000 1.101 108 I CA -1.125 60.197 61.300 0.038 0.000 1.031 108 I CB 2.316 40.337 38.000 0.035 0.000 1.231 108 I HN 0.383 nan 8.210 nan 0.000 0.427 109 D N 1.945 122.360 120.400 0.026 0.000 2.162 109 D HA 0.072 4.713 4.640 0.002 0.000 0.205 109 D C 0.434 176.743 176.300 0.016 0.000 0.964 109 D CA 1.298 55.308 54.000 0.017 0.000 0.847 109 D CB 0.111 40.916 40.800 0.008 0.000 0.988 109 D HN 0.631 nan 8.370 nan 0.000 0.480 110 N N -1.766 116.945 118.700 0.017 0.000 3.496 110 N HA 0.141 4.882 4.740 0.002 0.000 0.331 110 N C -1.852 173.685 175.510 0.044 0.000 1.532 110 N CA -0.469 52.585 53.050 0.006 0.000 0.863 110 N CB 1.044 39.473 38.487 -0.097 0.000 1.927 110 N HN -0.007 nan 8.380 nan 0.000 0.529 111 Y N -1.968 118.236 120.300 -0.161 0.000 2.624 111 Y HA 0.734 5.285 4.550 0.002 0.000 0.334 111 Y C -0.506 175.152 175.900 -0.404 0.000 1.155 111 Y CA -0.996 56.914 58.100 -0.317 0.000 1.046 111 Y CB 0.821 39.169 38.460 -0.186 0.000 1.316 111 Y HN 0.468 nan 8.280 nan 0.000 0.457 112 G N 0.569 108.936 108.800 -0.723 0.000 2.511 112 G HA2 0.715 4.676 3.960 0.002 0.000 0.318 112 G HA3 0.715 4.676 3.960 0.002 0.000 0.318 112 G C -1.408 173.169 174.900 -0.537 0.000 1.210 112 G CA -0.727 43.880 45.100 -0.823 0.000 0.969 112 G HN 1.512 nan 8.290 nan 0.000 0.484 113 V N -1.795 117.949 119.914 -0.282 0.000 2.971 113 V HA 0.841 4.962 4.120 0.002 0.000 0.309 113 V C -0.998 175.065 176.094 -0.052 0.000 1.130 113 V CA -1.033 61.246 62.300 -0.035 0.000 0.964 113 V CB 1.611 33.488 31.823 0.090 0.000 1.029 113 V HN 0.902 nan 8.190 nan 0.000 0.427 114 Q N 2.900 122.726 119.800 0.042 0.000 2.374 114 Q HA 0.647 4.988 4.340 0.002 0.000 0.250 114 Q C -1.996 173.943 176.000 -0.103 0.000 0.918 114 Q CA -0.500 55.315 55.803 0.020 0.000 0.778 114 Q CB 1.960 30.831 28.738 0.221 0.000 1.328 114 Q HN 0.921 nan 8.270 nan 0.000 0.445 115 I N 4.942 125.315 120.570 -0.328 0.000 2.330 115 I HA 0.300 4.471 4.170 0.002 0.000 0.289 115 I C -0.119 175.852 176.117 -0.244 0.000 1.001 115 I CA -0.719 60.248 61.300 -0.555 0.000 1.193 115 I CB 1.217 38.726 38.000 -0.819 0.000 1.345 115 I HN 0.520 nan 8.210 nan 0.000 0.461 116 L N 5.671 126.822 121.223 -0.119 0.000 2.439 116 L HA 0.282 4.623 4.340 0.002 0.000 0.269 116 L C 0.617 177.552 176.870 0.108 0.000 1.179 116 L CA 0.094 54.969 54.840 0.058 0.000 0.828 116 L CB 0.973 43.129 42.059 0.161 0.000 1.106 116 L HN 0.708 nan 8.230 nan 0.000 0.467 117 S N -0.461 115.289 115.700 0.084 0.000 2.671 117 S HA 0.284 4.755 4.470 0.002 0.000 0.299 117 S C 0.381 175.029 174.600 0.080 0.000 1.116 117 S CA -0.861 57.387 58.200 0.081 0.000 0.912 117 S CB 1.496 64.718 63.200 0.038 0.000 1.130 117 S HN 0.661 nan 8.310 nan 0.000 0.501 118 N N 0.216 118.957 118.700 0.068 0.000 2.609 118 N HA -0.086 4.655 4.740 0.002 0.000 0.190 118 N C 0.561 176.098 175.510 0.045 0.000 1.157 118 N CA 0.643 53.728 53.050 0.058 0.000 0.918 118 N CB -0.580 37.935 38.487 0.046 0.000 0.978 118 N HN 0.812 nan 8.380 nan 0.000 0.448 119 E N -0.661 119.563 120.200 0.041 0.000 2.447 119 E HA 0.146 4.497 4.350 0.002 0.000 0.195 119 E C -0.203 176.417 176.600 0.033 0.000 1.028 119 E CA -0.041 56.377 56.400 0.031 0.000 0.876 119 E CB 0.344 30.057 29.700 0.022 0.000 0.885 119 E HN 0.189 nan 8.360 nan 0.000 0.500 120 S N 0.876 116.602 115.700 0.044 0.000 2.632 120 S HA 0.260 4.731 4.470 0.002 0.000 0.271 120 S C 0.263 174.892 174.600 0.048 0.000 1.260 120 S CA -0.641 57.586 58.200 0.045 0.000 1.010 120 S CB 1.406 64.641 63.200 0.057 0.000 0.965 120 S HN 0.226 nan 8.310 nan 0.000 0.534 121 T N -1.691 112.888 114.554 0.041 0.000 2.950 121 T HA 0.427 4.778 4.350 0.002 0.000 0.288 121 T C 0.910 175.638 174.700 0.047 0.000 1.035 121 T CA -0.836 61.288 62.100 0.039 0.000 1.028 121 T CB 1.402 70.286 68.868 0.026 0.000 1.109 121 T HN 0.655 nan 8.240 nan 0.000 0.514 122 E N 0.532 120.761 120.200 0.048 0.000 2.077 122 E HA -0.176 4.175 4.350 0.002 0.000 0.193 122 E C 2.041 178.666 176.600 0.042 0.000 0.989 122 E CA 1.385 57.819 56.400 0.056 0.000 0.800 122 E CB -0.226 29.505 29.700 0.053 0.000 0.746 122 E HN 0.681 nan 8.360 nan 0.000 0.452 123 S N 0.173 115.886 115.700 0.023 0.000 2.370 123 S HA -0.206 4.265 4.470 0.002 0.000 0.226 123 S C 1.712 176.312 174.600 -0.000 0.000 1.033 123 S CA 1.675 59.878 58.200 0.004 0.000 1.011 123 S CB -0.214 62.983 63.200 -0.004 0.000 0.852 123 S HN 0.352 nan 8.310 nan 0.000 0.457 124 E N 0.736 120.941 120.200 0.007 0.000 2.106 124 E HA -0.024 4.327 4.350 0.002 0.000 0.192 124 E C 2.440 179.044 176.600 0.006 0.000 0.984 124 E CA 0.928 57.328 56.400 -0.001 0.000 0.806 124 E CB -0.318 29.387 29.700 0.009 0.000 0.750 124 E HN 0.623 nan 8.360 nan 0.000 0.458 125 A N 1.848 124.692 122.820 0.040 0.000 1.858 125 A HA -0.218 4.103 4.320 0.002 0.000 0.216 125 A C 2.069 179.701 177.584 0.080 0.000 1.190 125 A CA 1.280 53.359 52.037 0.071 0.000 0.617 125 A CB -0.326 18.736 19.000 0.104 0.000 0.827 125 A HN 0.062 nan 8.150 nan 0.000 0.443 126 E N -0.131 120.124 120.200 0.092 0.000 2.085 126 E HA -0.162 4.189 4.350 0.002 0.000 0.194 126 E C 2.383 179.010 176.600 0.045 0.000 0.994 126 E CA 1.352 57.829 56.400 0.128 0.000 0.801 126 E CB -0.597 29.136 29.700 0.055 0.000 0.743 126 E HN 0.574 nan 8.360 nan 0.000 0.453 127 S N 1.015 116.696 115.700 -0.033 0.000 2.353 127 S HA -0.181 4.290 4.470 0.002 0.000 0.222 127 S C 2.268 176.763 174.600 -0.174 0.000 1.035 127 S CA 2.300 60.443 58.200 -0.095 0.000 1.025 127 S CB -0.243 62.906 63.200 -0.085 0.000 0.902 127 S HN 0.366 nan 8.310 nan 0.000 0.440 128 S N 1.805 117.371 115.700 -0.223 0.000 2.368 128 S HA -0.028 4.443 4.470 0.002 0.000 0.225 128 S C 1.994 176.099 174.600 -0.825 0.000 1.030 128 S CA 1.427 59.304 58.200 -0.539 0.000 0.999 128 S CB -1.008 61.957 63.200 -0.391 0.000 0.844 128 S HN 0.551 nan 8.310 nan 0.000 0.459 129 L N 1.305 122.354 121.223 -0.289 0.000 2.046 129 L HA -0.140 4.201 4.340 0.002 0.000 0.208 129 L C 3.198 180.099 176.870 0.053 0.000 1.077 129 L CA 1.920 56.724 54.840 -0.060 0.000 0.747 129 L CB -0.687 41.408 42.059 0.060 0.000 0.896 129 L HN 0.467 nan 8.230 nan 0.000 0.432 130 Q N -0.494 119.415 119.800 0.181 0.000 2.124 130 Q HA -0.237 4.104 4.340 0.002 0.000 0.202 130 Q C 2.374 178.387 176.000 0.022 0.000 0.977 130 Q CA 1.936 57.841 55.803 0.170 0.000 0.850 130 Q CB -0.026 28.621 28.738 -0.152 0.000 0.901 130 Q HN 0.368 nan 8.270 nan 0.000 0.429 131 S N -0.667 114.942 115.700 -0.151 0.000 2.368 131 S HA -0.128 4.343 4.470 0.002 0.000 0.225 131 S C 1.514 176.071 174.600 -0.071 0.000 1.030 131 S CA 1.163 59.259 58.200 -0.174 0.000 0.999 131 S CB -0.310 62.706 63.200 -0.306 0.000 0.844 131 S HN 0.478 nan 8.310 nan 0.000 0.459 132 F N 1.517 121.432 119.950 -0.059 0.000 2.113 132 F HA 0.021 4.549 4.527 0.001 0.000 0.297 132 F C 2.531 178.258 175.800 -0.121 0.000 1.103 132 F CA 0.397 58.269 58.000 -0.215 0.000 1.248 132 F CB -1.439 37.353 39.000 -0.346 0.000 0.999 132 F HN 0.037 nan 8.300 nan 0.000 0.475 133 V N 0.463 120.517 119.914 0.233 0.000 2.392 133 V HA -0.291 3.830 4.120 0.002 0.000 0.249 133 V C 2.495 178.841 176.094 0.420 0.000 1.059 133 V CA 1.540 64.046 62.300 0.343 0.000 1.051 133 V CB -0.825 31.290 31.823 0.487 0.000 0.658 133 V HN 0.323 nan 8.190 nan 0.000 0.455 134 L N -0.544 120.801 121.223 0.204 0.000 2.191 134 L HA -0.170 4.171 4.340 0.002 0.000 0.212 134 L C 2.508 179.449 176.870 0.118 0.000 1.103 134 L CA 1.433 56.223 54.840 -0.082 0.000 0.769 134 L CB -0.465 41.468 42.059 -0.209 0.000 0.908 134 L HN 0.437 nan 8.230 nan 0.000 0.438 135 E N -0.491 119.810 120.200 0.169 0.000 2.060 135 E HA -0.064 4.287 4.350 0.002 0.000 0.189 135 E C 0.478 177.163 176.600 0.142 0.000 0.974 135 E CA 0.514 57.003 56.400 0.148 0.000 0.808 135 E CB 0.336 30.062 29.700 0.044 0.000 0.768 135 E HN 0.313 nan 8.360 nan 0.000 0.453 136 Q N -0.372 119.460 119.800 0.052 0.000 2.594 136 Q HA 0.279 4.620 4.340 0.002 0.000 0.278 136 Q C -3.199 172.738 176.000 -0.105 0.000 0.961 136 Q CA -2.253 53.410 55.803 -0.233 0.000 0.844 136 Q CB 0.977 29.568 28.738 -0.245 0.000 1.475 136 Q HN -0.239 nan 8.270 nan 0.000 0.389 137 P HA 0.170 nan 4.420 nan 0.000 0.266 137 P C -0.464 176.875 177.300 0.064 0.000 1.193 137 P CA 0.280 63.417 63.100 0.062 0.000 0.770 137 P CB 0.303 32.035 31.700 0.052 0.000 0.836 138 I N -1.666 118.978 120.570 0.122 0.000 2.740 138 I HA 0.664 4.835 4.170 0.002 0.000 0.303 138 I C -0.412 175.825 176.117 0.200 0.000 1.044 138 I CA -0.958 60.438 61.300 0.161 0.000 1.064 138 I CB 2.472 40.554 38.000 0.137 0.000 1.249 138 I HN 0.127 nan 8.210 nan 0.000 0.433 139 S N 3.735 119.610 115.700 0.292 0.000 2.541 139 S HA 0.775 5.246 4.470 0.002 0.000 0.283 139 S C -0.511 174.331 174.600 0.403 0.000 1.196 139 S CA -0.425 57.982 58.200 0.345 0.000 1.062 139 S CB 1.221 64.693 63.200 0.453 0.000 1.009 139 S HN 0.884 nan 8.310 nan 0.000 0.502 140 V N 2.307 122.412 119.914 0.317 0.000 2.841 140 V HA 0.832 4.953 4.120 0.002 0.000 0.310 140 V C -0.059 176.035 176.094 0.000 0.000 1.090 140 V CA -0.874 61.566 62.300 0.234 0.000 0.930 140 V CB 1.285 33.160 31.823 0.086 0.000 1.014 140 V HN 0.967 nan 8.190 nan 0.000 0.425 141 S N 4.396 119.980 115.700 -0.194 0.000 2.592 141 S HA 0.835 5.306 4.470 0.002 0.000 0.271 141 S C -0.358 174.007 174.600 -0.392 0.000 1.326 141 S CA -0.402 57.288 58.200 -0.849 0.000 1.024 141 S CB 1.403 64.219 63.200 -0.641 0.000 0.921 141 S HN 1.376 nan 8.310 nan 0.000 0.527 142 I N 0.040 120.330 120.570 -0.468 0.000 3.021 142 I HA 0.315 4.486 4.170 0.002 0.000 0.305 142 I C -1.994 173.991 176.117 -0.220 0.000 1.434 142 I CA -0.630 60.533 61.300 -0.228 0.000 0.969 142 I CB 2.251 40.156 38.000 -0.158 0.000 1.328 142 I HN 0.714 nan 8.210 nan 0.000 0.486 143 D N 4.267 124.609 120.400 -0.097 0.000 2.396 143 D HA 0.443 5.085 4.640 0.002 0.000 0.225 143 D C -0.020 176.209 176.300 -0.118 0.000 1.121 143 D CA -0.093 53.874 54.000 -0.055 0.000 0.853 143 D CB 1.717 42.581 40.800 0.107 0.000 1.043 143 D HN 0.587 nan 8.370 nan 0.000 0.500 144 A N 4.674 127.289 122.820 -0.342 0.000 2.579 144 A HA 0.026 4.347 4.320 0.002 0.000 0.273 144 A C 1.770 179.249 177.584 -0.175 0.000 1.363 144 A CA -0.335 51.280 52.037 -0.703 0.000 0.953 144 A CB -0.378 17.763 19.000 -1.432 0.000 1.034 144 A HN 0.650 nan 8.150 nan 0.000 0.536 145 K N -0.499 119.918 120.400 0.028 0.000 2.211 145 K HA -0.168 4.154 4.320 0.002 0.000 0.204 145 K C 0.029 176.778 176.600 0.248 0.000 1.047 145 K CA 1.705 58.069 56.287 0.128 0.000 0.935 145 K CB -0.097 32.496 32.500 0.155 0.000 0.728 145 K HN 0.240 nan 8.250 nan 0.000 0.452 146 D N -0.299 120.292 120.400 0.320 0.000 2.360 146 D HA 0.059 4.700 4.640 0.002 0.000 0.210 146 D C 1.288 177.761 176.300 0.289 0.000 1.047 146 D CA 0.060 54.248 54.000 0.314 0.000 0.854 146 D CB -0.023 41.045 40.800 0.446 0.000 0.936 146 D HN 0.075 nan 8.370 nan 0.000 0.514 147 F N 1.898 121.887 119.950 0.064 0.000 2.154 147 F HA -0.198 4.330 4.527 0.001 0.000 0.301 147 F C 2.417 178.591 175.800 0.624 0.000 1.087 147 F CA 1.059 59.190 58.000 0.217 0.000 1.274 147 F CB -0.861 37.973 39.000 -0.276 0.000 1.009 147 F HN 0.275 nan 8.300 nan 0.000 0.485 148 H N -2.120 117.258 119.070 0.514 0.000 2.563 148 H HA -0.053 4.504 4.556 0.002 0.000 0.272 148 H C 1.603 177.116 175.328 0.308 0.000 1.005 148 H CA 0.870 57.163 56.048 0.409 0.000 1.171 148 H CB -1.230 28.563 29.762 0.052 0.000 1.351 148 H HN 0.361 nan 8.280 nan 0.000 0.602 149 F N -0.328 119.596 119.950 -0.044 0.000 2.717 149 F HA 0.111 4.639 4.527 0.001 0.000 0.295 149 F C 0.583 176.388 175.800 0.008 0.000 1.117 149 F CA -0.820 57.120 58.000 -0.100 0.000 1.361 149 F CB 0.356 39.267 39.000 -0.148 0.000 1.112 149 F HN 0.023 nan 8.300 nan 0.000 0.594 150 Y N 1.581 121.928 120.300 0.079 0.000 2.442 150 Y HA 0.051 4.602 4.550 0.002 0.000 0.330 150 Y C 1.291 176.968 175.900 -0.372 0.000 1.129 150 Y CA -0.093 57.891 58.100 -0.193 0.000 1.365 150 Y CB 0.975 39.184 38.460 -0.420 0.000 1.233 150 Y HN 0.018 nan 8.280 nan 0.000 0.529 151 S N 2.329 117.462 115.700 -0.945 0.000 2.663 151 S HA 0.633 5.104 4.470 0.002 0.000 0.247 151 S C 0.451 174.466 174.600 -0.974 0.000 1.074 151 S CA 0.199 57.937 58.200 -0.769 0.000 0.955 151 S CB 0.539 63.507 63.200 -0.386 0.000 0.901 151 S HN 1.077 nan 8.310 nan 0.000 0.505 152 G N -0.768 107.232 108.800 -1.334 0.000 2.342 152 G HA2 0.582 4.543 3.960 0.002 0.000 0.297 152 G HA3 0.582 4.543 3.960 0.002 0.000 0.297 152 G C -0.001 174.590 174.900 -0.514 0.000 1.313 152 G CA 0.120 44.713 45.100 -0.844 0.000 0.830 152 G HN 1.454 nan 8.290 nan 0.000 0.506 153 G N -1.388 107.296 108.800 -0.193 0.000 2.741 153 G HA2 0.064 4.025 3.960 0.002 0.000 0.222 153 G HA3 0.064 4.025 3.960 0.002 0.000 0.222 153 G C -0.186 174.757 174.900 0.071 0.000 1.364 153 G CA -0.139 44.920 45.100 -0.067 0.000 0.866 153 G HN 1.296 nan 8.290 nan 0.000 0.555 154 I N 0.847 121.439 120.570 0.037 0.000 2.301 154 I HA 0.252 4.423 4.170 0.002 0.000 0.292 154 I C 0.268 176.499 176.117 0.189 0.000 1.046 154 I CA -0.561 60.779 61.300 0.068 0.000 1.282 154 I CB 0.962 38.962 38.000 0.000 0.000 1.409 154 I HN 0.518 nan 8.210 nan 0.000 0.484 155 Y N 7.239 127.603 120.300 0.108 0.000 2.465 155 Y HA 0.030 4.581 4.550 0.002 0.000 0.331 155 Y C 0.935 176.892 175.900 0.094 0.000 1.102 155 Y CA -0.810 57.350 58.100 0.100 0.000 1.358 155 Y CB 0.538 38.974 38.460 -0.040 0.000 1.213 155 Y HN 0.660 nan 8.280 nan 0.000 0.525 156 D N 2.507 122.683 120.400 -0.374 0.000 2.363 156 D HA 0.225 4.866 4.640 0.002 0.000 0.214 156 D C 1.468 177.484 176.300 -0.473 0.000 1.093 156 D CA 0.492 54.303 54.000 -0.316 0.000 0.837 156 D CB 0.192 40.916 40.800 -0.126 0.000 0.948 156 D HN 0.842 nan 8.370 nan 0.000 0.507 157 G N -0.794 107.346 108.800 -1.101 0.000 2.278 157 G HA2 -0.164 3.797 3.960 0.002 0.000 0.210 157 G HA3 -0.164 3.797 3.960 0.002 0.000 0.210 157 G C 1.218 175.970 174.900 -0.247 0.000 1.000 157 G CA 0.363 45.114 45.100 -0.580 0.000 0.635 157 G HN 0.976 nan 8.290 nan 0.000 0.495 158 G N 1.373 110.042 108.800 -0.218 0.000 2.678 158 G HA2 -0.489 3.472 3.960 0.002 0.000 0.362 158 G HA3 -0.489 3.472 3.960 0.002 0.000 0.362 158 G C 1.014 176.009 174.900 0.159 0.000 1.169 158 G CA 1.312 46.471 45.100 0.098 0.000 0.933 158 G HN 1.083 nan 8.290 nan 0.000 0.587 159 N N 0.641 119.496 118.700 0.258 0.000 2.461 159 N HA 0.045 4.786 4.740 0.002 0.000 0.188 159 N C 0.559 176.205 175.510 0.228 0.000 1.134 159 N CA 0.589 53.775 53.050 0.227 0.000 0.878 159 N CB -0.232 38.411 38.487 0.262 0.000 0.972 159 N HN 0.415 nan 8.380 nan 0.000 0.456 160 c N 1.627 120.387 118.600 0.268 0.000 2.644 160 c HA 0.391 4.962 4.570 0.002 0.000 0.417 160 c C 0.979 175.251 174.090 0.304 0.000 1.304 160 c CA -0.373 56.147 56.329 0.318 0.000 2.035 160 c CB -0.158 42.577 42.510 0.374 0.000 2.673 160 c HN 0.413 nan 8.230 nan 0.000 0.602 161 S N 1.181 117.014 115.700 0.221 0.000 2.552 161 S HA 0.441 4.912 4.470 0.002 0.000 0.272 161 S C -0.849 173.457 174.600 -0.490 0.000 1.150 161 S CA -0.612 57.581 58.200 -0.012 0.000 0.849 161 S CB 1.135 64.337 63.200 0.003 0.000 1.113 161 S HN 0.817 nan 8.310 nan 0.000 0.458 162 S N 2.484 117.769 115.700 -0.691 0.000 2.549 162 S HA 0.433 4.904 4.470 0.002 0.000 0.286 162 S C -1.948 172.438 174.600 -0.357 0.000 1.314 162 S CA -0.651 57.090 58.200 -0.765 0.000 1.062 162 S CB -0.490 62.437 63.200 -0.455 0.000 0.865 162 S HN 0.666 nan 8.310 nan 0.000 0.498 163 P HA 0.251 nan 4.420 nan 0.000 0.285 163 P C -1.403 175.708 177.300 -0.314 0.000 1.259 163 P CA -0.432 62.477 63.100 -0.319 0.000 0.794 163 P CB 0.278 31.889 31.700 -0.148 0.000 0.940 164 Y N 0.644 120.925 120.300 -0.032 0.000 2.359 164 Y HA 0.400 4.951 4.550 0.001 0.000 0.334 164 Y C 1.748 177.625 175.900 -0.039 0.000 1.058 164 Y CA -0.256 57.832 58.100 -0.020 0.000 1.244 164 Y CB 0.594 39.046 38.460 -0.012 0.000 1.187 164 Y HN 0.448 nan 8.280 nan 0.000 0.510 165 G N 3.380 112.243 108.800 0.105 0.000 2.476 165 G HA2 0.459 4.420 3.960 0.002 0.000 0.269 165 G HA3 0.459 4.420 3.960 0.002 0.000 0.269 165 G C -0.545 174.349 174.900 -0.010 0.000 1.195 165 G CA -0.708 44.412 45.100 0.033 0.000 0.843 165 G HN 0.718 nan 8.290 nan 0.000 0.545 166 I N 1.957 122.497 120.570 -0.051 0.000 2.361 166 I HA 0.139 4.310 4.170 0.002 0.000 0.282 166 I C 0.032 176.007 176.117 -0.235 0.000 1.075 166 I CA -0.569 60.623 61.300 -0.180 0.000 1.205 166 I CB 0.835 38.750 38.000 -0.142 0.000 1.406 166 I HN 0.666 nan 8.210 nan 0.000 0.481 167 N N 2.938 121.506 118.700 -0.221 0.000 2.197 167 N HA 0.153 4.894 4.740 0.002 0.000 0.228 167 N C -0.082 175.369 175.510 -0.099 0.000 1.212 167 N CA -0.355 52.589 53.050 -0.176 0.000 0.883 167 N CB 0.335 38.734 38.487 -0.147 0.000 1.107 167 N HN 0.505 nan 8.380 nan 0.000 0.519 168 H N -1.302 117.555 119.070 -0.354 0.000 2.935 168 H HA 0.548 5.105 4.556 0.002 0.000 0.297 168 H C -2.098 172.965 175.328 -0.442 0.000 1.423 168 H CA -1.256 54.628 56.048 -0.273 0.000 1.161 168 H CB 0.604 30.106 29.762 -0.435 0.000 1.841 168 H HN -0.080 nan 8.280 nan 0.000 0.506 169 F N 1.379 120.824 119.950 -0.842 0.000 2.601 169 F HA 0.581 5.109 4.527 0.002 0.000 0.309 169 F C -0.491 174.905 175.800 -0.673 0.000 1.089 169 F CA -0.466 57.194 58.000 -0.567 0.000 0.940 169 F CB 1.986 40.770 39.000 -0.361 0.000 1.273 169 F HN 0.462 nan 8.300 nan 0.000 0.450 170 V N 0.398 120.214 119.914 -0.165 0.000 3.141 170 V HA 0.774 4.895 4.120 0.002 0.000 0.312 170 V C -1.816 174.296 176.094 0.029 0.000 1.157 170 V CA -1.134 61.105 62.300 -0.102 0.000 1.041 170 V CB 2.126 33.938 31.823 -0.017 0.000 1.071 170 V HN 0.656 nan 8.190 nan 0.000 0.441 171 L N 2.563 123.812 121.223 0.043 0.000 2.280 171 L HA 0.603 4.944 4.340 0.002 0.000 0.287 171 L C -0.533 176.426 176.870 0.149 0.000 1.023 171 L CA -0.384 54.517 54.840 0.103 0.000 0.819 171 L CB 0.982 43.096 42.059 0.092 0.000 1.212 171 L HN 0.592 nan 8.230 nan 0.000 0.420 172 I N 7.010 127.670 120.570 0.150 0.000 2.322 172 I HA 0.094 4.265 4.170 0.002 0.000 0.292 172 I C 1.100 177.406 176.117 0.315 0.000 1.060 172 I CA 0.000 61.418 61.300 0.197 0.000 1.309 172 I CB 1.169 39.167 38.000 -0.002 0.000 1.415 172 I HN 0.607 nan 8.210 nan 0.000 0.492 173 V N 3.606 123.772 119.914 0.420 0.000 3.660 173 V HA 0.691 4.812 4.120 0.002 0.000 0.276 173 V C 0.680 177.143 176.094 0.616 0.000 1.317 173 V CA 0.662 63.276 62.300 0.524 0.000 1.097 173 V CB 0.168 32.287 31.823 0.493 0.000 0.863 173 V HN 0.812 nan 8.190 nan 0.000 0.438 174 G N -0.145 108.994 108.800 0.565 0.000 2.341 174 G HA2 0.550 4.511 3.960 0.002 0.000 0.299 174 G HA3 0.550 4.511 3.960 0.002 0.000 0.299 174 G C -1.635 173.600 174.900 0.559 0.000 1.274 174 G CA -0.148 45.248 45.100 0.492 0.000 0.853 174 G HN 0.973 nan 8.290 nan 0.000 0.493 175 Y N -2.372 118.059 120.300 0.220 0.000 2.656 175 Y HA 0.873 5.424 4.550 0.003 0.000 0.334 175 Y C 0.145 175.863 175.900 -0.304 0.000 1.179 175 Y CA -0.643 57.407 58.100 -0.083 0.000 1.050 175 Y CB 1.203 39.512 38.460 -0.252 0.000 1.308 175 Y HN 1.669 nan 8.280 nan 0.000 0.456 176 G N -0.153 108.282 108.800 -0.609 0.000 2.634 176 G HA2 0.564 4.525 3.960 0.002 0.000 0.309 176 G HA3 0.564 4.525 3.960 0.002 0.000 0.309 176 G C -1.817 172.605 174.900 -0.796 0.000 1.299 176 G CA -0.530 44.187 45.100 -0.637 0.000 0.798 176 G HN 0.969 nan 8.290 nan 0.000 0.490 177 S N -1.052 114.448 115.700 -0.333 0.000 2.533 177 S HA 0.609 5.080 4.470 0.002 0.000 0.271 177 S C -1.833 172.884 174.600 0.195 0.000 1.143 177 S CA -0.488 57.685 58.200 -0.044 0.000 0.891 177 S CB 1.853 65.019 63.200 -0.057 0.000 1.105 177 S HN 0.798 nan 8.310 nan 0.000 0.468 178 E N 2.541 122.891 120.200 0.251 0.000 2.265 178 E HA 0.307 4.658 4.350 0.002 0.000 0.262 178 E C -1.180 175.473 176.600 0.087 0.000 0.889 178 E CA -0.418 56.079 56.400 0.162 0.000 0.789 178 E CB 0.673 30.465 29.700 0.154 0.000 1.221 178 E HN 0.722 nan 8.360 nan 0.000 0.414 179 D N 3.683 124.114 120.400 0.052 0.000 2.772 179 D HA -0.209 4.432 4.640 0.002 0.000 0.233 179 D C 0.685 177.001 176.300 0.028 0.000 1.143 179 D CA 1.558 55.577 54.000 0.030 0.000 0.700 179 D CB -1.176 39.638 40.800 0.022 0.000 1.076 179 D HN 1.018 nan 8.370 nan 0.000 0.430 180 G N -1.860 106.957 108.800 0.028 0.000 2.179 180 G HA2 -0.311 3.650 3.960 0.002 0.000 0.260 180 G HA3 -0.311 3.650 3.960 0.002 0.000 0.260 180 G C 0.315 175.229 174.900 0.022 0.000 0.977 180 G CA 0.270 45.380 45.100 0.016 0.000 0.641 180 G HN 0.587 nan 8.290 nan 0.000 0.533 181 V N 2.114 122.059 119.914 0.052 0.000 2.328 181 V HA 0.424 4.545 4.120 0.002 0.000 0.278 181 V C -0.301 175.860 176.094 0.112 0.000 1.021 181 V CA -1.138 61.204 62.300 0.071 0.000 0.838 181 V CB 1.532 33.406 31.823 0.085 0.000 0.999 181 V HN 0.250 nan 8.190 nan 0.000 0.447 182 D N 4.314 124.730 120.400 0.027 0.000 2.304 182 D HA 0.515 5.156 4.640 0.002 0.000 0.247 182 D C -0.540 175.758 176.300 -0.004 0.000 1.089 182 D CA 0.311 54.266 54.000 -0.075 0.000 0.910 182 D CB 1.629 42.316 40.800 -0.187 0.000 1.199 182 D HN 0.632 nan 8.370 nan 0.000 0.426 183 Y N -2.470 117.757 120.300 -0.121 0.000 2.609 183 Y HA 0.579 5.130 4.550 0.002 0.000 0.336 183 Y C -1.596 174.262 175.900 -0.070 0.000 1.129 183 Y CA -1.614 56.440 58.100 -0.077 0.000 1.040 183 Y CB 0.570 39.062 38.460 0.052 0.000 1.310 183 Y HN 0.289 nan 8.280 nan 0.000 0.460 184 W N 2.220 123.725 121.300 0.341 0.000 2.448 184 W HA 0.724 5.384 4.660 0.001 0.000 0.339 184 W C -0.732 176.042 176.519 0.425 0.000 1.124 184 W CA -0.834 56.701 57.345 0.316 0.000 1.262 184 W CB 1.435 31.053 29.460 0.263 0.000 1.251 184 W HN 0.371 nan 8.180 nan 0.000 0.597 185 I N 3.408 124.373 120.570 0.659 0.000 2.307 185 I HA 0.440 4.611 4.170 0.002 0.000 0.289 185 I C 0.050 176.473 176.117 0.510 0.000 1.021 185 I CA -0.650 60.969 61.300 0.533 0.000 1.224 185 I CB 0.478 38.723 38.000 0.409 0.000 1.376 185 I HN 0.412 nan 8.210 nan 0.000 0.470 186 A N 6.974 130.067 122.820 0.455 0.000 2.318 186 A HA 0.474 4.795 4.320 0.002 0.000 0.317 186 A C -0.415 177.307 177.584 0.231 0.000 1.159 186 A CA -0.726 51.508 52.037 0.328 0.000 0.799 186 A CB 1.042 20.185 19.000 0.239 0.000 1.194 186 A HN 0.702 nan 8.150 nan 0.000 0.479 187 K N 2.443 122.855 120.400 0.020 0.000 2.258 187 K HA 0.222 4.543 4.320 0.002 0.000 0.284 187 K C -0.395 176.053 176.600 -0.253 0.000 1.051 187 K CA -0.346 55.639 56.287 -0.504 0.000 0.923 187 K CB 0.419 32.645 32.500 -0.457 0.000 1.046 187 K HN 0.798 nan 8.250 nan 0.000 0.474 188 N N 0.643 119.188 118.700 -0.259 0.000 2.530 188 N HA 0.219 4.960 4.740 0.002 0.000 0.283 188 N C -0.897 174.476 175.510 -0.228 0.000 1.238 188 N CA -0.573 52.332 53.050 -0.243 0.000 0.971 188 N CB 1.456 39.691 38.487 -0.419 0.000 1.195 188 N HN 0.464 nan 8.380 nan 0.000 0.583 189 S N -0.369 115.170 115.700 -0.269 0.000 2.558 189 S HA 0.292 4.763 4.470 0.002 0.000 0.238 189 S C -0.783 173.769 174.600 -0.080 0.000 1.183 189 S CA -0.652 57.389 58.200 -0.266 0.000 1.185 189 S CB -0.605 62.261 63.200 -0.557 0.000 1.003 189 S HN 0.546 nan 8.310 nan 0.000 0.478 190 W N 1.988 123.111 121.300 -0.296 0.000 2.693 190 W HA 0.627 5.288 4.660 0.002 0.000 0.415 190 W C 0.987 177.670 176.519 0.274 0.000 0.932 190 W CA -0.549 56.670 57.345 -0.211 0.000 2.200 190 W CB -0.000 29.140 29.460 -0.534 0.000 1.188 190 W HN 0.798 nan 8.180 nan 0.000 0.665 191 G N 0.701 109.791 108.800 0.484 0.000 2.712 191 G HA2 -0.273 3.688 3.960 0.002 0.000 0.686 191 G HA3 -0.273 3.688 3.960 0.002 0.000 0.686 191 G C 0.472 175.558 174.900 0.310 0.000 1.321 191 G CA -0.168 45.158 45.100 0.376 0.000 0.813 191 G HN 0.224 nan 8.290 nan 0.000 0.599 192 E N -0.482 119.846 120.200 0.213 0.000 2.418 192 E HA -0.057 4.294 4.350 0.002 0.000 0.197 192 E C 1.373 178.100 176.600 0.212 0.000 1.026 192 E CA 1.054 57.583 56.400 0.215 0.000 0.862 192 E CB 0.032 29.826 29.700 0.156 0.000 0.799 192 E HN 0.484 nan 8.360 nan 0.000 0.518 193 D N -0.201 120.320 120.400 0.201 0.000 2.317 193 D HA -0.082 4.559 4.640 0.002 0.000 0.211 193 D C -0.048 176.396 176.300 0.241 0.000 0.966 193 D CA 0.329 54.430 54.000 0.168 0.000 0.876 193 D CB -0.124 40.744 40.800 0.114 0.000 0.927 193 D HN 0.237 nan 8.370 nan 0.000 0.519 194 W N 1.909 123.309 121.300 0.166 0.000 2.261 194 W HA 0.385 5.045 4.660 0.001 0.000 0.323 194 W C 1.287 177.916 176.519 0.184 0.000 1.243 194 W CA 0.829 58.300 57.345 0.209 0.000 1.210 194 W CB 0.605 30.264 29.460 0.331 0.000 1.149 194 W HN 0.223 nan 8.180 nan 0.000 0.562 195 G N 4.268 112.623 108.800 -0.741 0.000 2.596 195 G HA2 -0.351 3.610 3.960 0.002 0.000 0.295 195 G HA3 -0.351 3.610 3.960 0.002 0.000 0.295 195 G C -0.293 174.481 174.900 -0.210 0.000 1.240 195 G CA 0.421 45.113 45.100 -0.679 0.000 0.985 195 G HN 0.848 nan 8.290 nan 0.000 0.555 196 I N 1.949 122.514 120.570 -0.008 0.000 2.268 196 I HA 0.243 4.414 4.170 0.002 0.000 0.290 196 I C -0.024 176.190 176.117 0.162 0.000 1.125 196 I CA 0.164 61.488 61.300 0.041 0.000 1.236 196 I CB 0.268 38.299 38.000 0.052 0.000 1.469 196 I HN 0.466 nan 8.210 nan 0.000 0.512 197 D N 4.881 125.366 120.400 0.142 0.000 2.723 197 D HA -0.199 4.442 4.640 0.002 0.000 0.236 197 D C 1.182 177.707 176.300 0.375 0.000 1.138 197 D CA 1.416 55.540 54.000 0.207 0.000 0.676 197 D CB -0.998 39.893 40.800 0.152 0.000 1.069 197 D HN 1.040 nan 8.370 nan 0.000 0.430 198 G N -1.541 107.493 108.800 0.390 0.000 2.176 198 G HA2 -0.350 3.611 3.960 0.002 0.000 0.253 198 G HA3 -0.350 3.611 3.960 0.002 0.000 0.253 198 G C 0.101 175.246 174.900 0.409 0.000 0.979 198 G CA 0.484 45.849 45.100 0.443 0.000 0.641 198 G HN 0.497 nan 8.290 nan 0.000 0.530 199 Y N -0.687 119.787 120.300 0.290 0.000 2.567 199 Y HA 0.780 5.331 4.550 0.002 0.000 0.333 199 Y C 0.421 176.432 175.900 0.185 0.000 1.106 199 Y CA -0.994 57.255 58.100 0.249 0.000 1.157 199 Y CB 1.924 40.487 38.460 0.171 0.000 1.277 199 Y HN 0.238 nan 8.280 nan 0.000 0.490 200 I N 1.642 122.367 120.570 0.260 0.000 2.533 200 I HA 0.477 4.648 4.170 0.002 0.000 0.290 200 I C -1.254 174.889 176.117 0.043 0.000 1.056 200 I CA -0.849 60.383 61.300 -0.115 0.000 1.057 200 I CB 1.325 38.942 38.000 -0.639 0.000 1.240 200 I HN 0.623 nan 8.210 nan 0.000 0.423 201 R N 7.665 128.196 120.500 0.051 0.000 2.221 201 R HA 0.570 4.911 4.340 0.002 0.000 0.327 201 R C -1.003 175.401 176.300 0.174 0.000 1.033 201 R CA -0.423 55.753 56.100 0.126 0.000 0.887 201 R CB 1.117 31.314 30.300 -0.171 0.000 1.057 201 R HN 0.547 nan 8.270 nan 0.000 0.455 202 I N 2.677 123.447 120.570 0.333 0.000 2.362 202 I HA 0.149 4.320 4.170 0.002 0.000 0.289 202 I C 0.429 176.763 176.117 0.363 0.000 0.994 202 I CA -0.693 60.825 61.300 0.362 0.000 1.158 202 I CB 1.705 39.960 38.000 0.424 0.000 1.315 202 I HN 0.443 nan 8.210 nan 0.000 0.451 203 Q N 6.895 126.836 119.800 0.236 0.000 2.361 203 Q HA 0.169 4.510 4.340 0.002 0.000 0.276 203 Q C -0.449 175.640 176.000 0.147 0.000 1.022 203 Q CA 0.096 55.998 55.803 0.165 0.000 0.898 203 Q CB 0.880 29.667 28.738 0.081 0.000 1.246 203 Q HN 0.661 nan 8.270 nan 0.000 0.410 204 R N 1.889 122.405 120.500 0.027 0.000 2.939 204 R HA 0.452 4.793 4.340 0.002 0.000 0.254 204 R C -0.342 175.941 176.300 -0.028 0.000 1.123 204 R CA -0.835 55.259 56.100 -0.009 0.000 1.020 204 R CB 0.621 30.697 30.300 -0.374 0.000 1.206 204 R HN 0.713 nan 8.270 nan 0.000 0.491 205 N N -0.204 118.496 118.700 0.000 0.000 2.735 205 N HA -0.171 4.570 4.740 0.002 0.000 0.248 205 N C 0.499 176.014 175.510 0.009 0.000 1.083 205 N CA 1.552 54.597 53.050 -0.008 0.000 0.703 205 N CB -1.193 37.259 38.487 -0.058 0.000 1.005 205 N HN 0.919 nan 8.380 nan 0.000 0.550 206 T N -4.534 110.039 114.554 0.031 0.000 3.085 206 T HA 0.313 4.665 4.350 0.002 0.000 0.263 206 T C 1.577 176.296 174.700 0.031 0.000 1.127 206 T CA 1.500 63.617 62.100 0.027 0.000 1.103 206 T CB 0.547 69.433 68.868 0.029 0.000 0.921 206 T HN 0.717 nan 8.240 nan 0.000 0.510 207 G N 1.199 110.021 108.800 0.037 0.000 2.307 207 G HA2 -0.213 3.748 3.960 0.002 0.000 0.210 207 G HA3 -0.213 3.748 3.960 0.002 0.000 0.210 207 G C -0.012 174.920 174.900 0.054 0.000 1.005 207 G CA -0.162 44.961 45.100 0.039 0.000 0.634 207 G HN 0.684 nan 8.290 nan 0.000 0.496 208 N N 1.344 120.083 118.700 0.066 0.000 2.458 208 N HA 0.338 5.079 4.740 0.002 0.000 0.270 208 N C 1.536 177.100 175.510 0.089 0.000 1.102 208 N CA -0.035 53.067 53.050 0.086 0.000 0.967 208 N CB 1.435 39.986 38.487 0.106 0.000 1.078 208 N HN 0.289 nan 8.380 nan 0.000 0.471 209 L N 5.451 126.731 121.223 0.096 0.000 2.043 209 L HA -0.136 4.205 4.340 0.002 0.000 0.212 209 L C 1.592 178.535 176.870 0.121 0.000 1.075 209 L CA 1.850 56.751 54.840 0.102 0.000 0.752 209 L CB -0.318 41.801 42.059 0.100 0.000 0.891 209 L HN 0.694 nan 8.230 nan 0.000 0.432 210 L N -0.312 120.988 121.223 0.130 0.000 2.610 210 L HA 0.236 4.577 4.340 0.002 0.000 0.232 210 L C 1.281 178.171 176.870 0.034 0.000 1.149 210 L CA 0.170 55.083 54.840 0.122 0.000 0.872 210 L CB -1.361 40.796 42.059 0.164 0.000 0.992 210 L HN 0.572 nan 8.230 nan 0.000 0.447 211 G N -0.117 108.707 108.800 0.041 0.000 2.855 211 G HA2 -0.247 3.714 3.960 0.002 0.000 0.352 211 G HA3 -0.247 3.714 3.960 0.002 0.000 0.352 211 G C -0.325 174.528 174.900 -0.077 0.000 1.415 211 G CA -0.666 44.460 45.100 0.042 0.000 0.871 211 G HN -0.122 nan 8.290 nan 0.000 0.543 212 V N 0.659 120.574 119.914 0.001 0.000 2.509 212 V HA 0.223 4.344 4.120 0.002 0.000 0.297 212 V C 1.848 177.882 176.094 -0.101 0.000 1.014 212 V CA 1.045 63.324 62.300 -0.035 0.000 1.127 212 V CB 0.063 31.924 31.823 0.063 0.000 0.925 212 V HN 1.950 nan 8.190 nan 0.000 0.480 213 c N 4.205 122.656 118.600 -0.249 0.000 4.259 213 c HA -0.191 4.380 4.570 0.002 0.000 0.294 213 c C 1.698 175.504 174.090 -0.474 0.000 1.459 213 c CA 0.681 56.852 56.329 -0.262 0.000 2.016 213 c CB -2.455 40.136 42.510 0.136 0.000 1.274 213 c HN 1.923 nan 8.230 nan 0.000 0.792 214 G N -0.095 108.201 108.800 -0.840 0.000 2.153 214 G HA2 -0.372 3.589 3.960 0.002 0.000 0.252 214 G HA3 -0.372 3.589 3.960 0.002 0.000 0.252 214 G C 0.586 175.462 174.900 -0.039 0.000 0.994 214 G CA 1.015 45.876 45.100 -0.398 0.000 0.698 214 G HN 1.423 nan 8.290 nan 0.000 0.521 215 M N -1.573 118.009 119.600 -0.031 0.000 2.446 215 M HA 0.135 4.616 4.480 0.002 0.000 0.263 215 M C 1.705 178.057 176.300 0.087 0.000 1.066 215 M CA 2.155 57.478 55.300 0.039 0.000 1.087 215 M CB -0.308 32.318 32.600 0.044 0.000 1.406 215 M HN 0.036 nan 8.290 nan 0.000 0.459 216 N N -0.114 118.659 118.700 0.121 0.000 2.446 216 N HA -0.059 4.682 4.740 0.002 0.000 0.179 216 N C 1.356 177.003 175.510 0.229 0.000 1.054 216 N CA 0.721 53.866 53.050 0.157 0.000 0.905 216 N CB -0.549 38.034 38.487 0.161 0.000 0.973 216 N HN 0.526 nan 8.380 nan 0.000 0.448 217 Y N 0.551 120.933 120.300 0.136 0.000 2.053 217 Y HA -0.107 4.444 4.550 0.001 0.000 0.277 217 Y C 0.065 176.132 175.900 0.279 0.000 1.159 217 Y CA 1.302 59.510 58.100 0.181 0.000 1.125 217 Y CB -0.083 38.488 38.460 0.185 0.000 0.969 217 Y HN -0.052 nan 8.280 nan 0.000 0.492 218 F N 0.955 120.881 119.950 -0.041 0.000 2.646 218 F HA 0.664 5.193 4.527 0.003 0.000 0.364 218 F C -0.541 175.413 175.800 0.256 0.000 1.137 218 F CA -1.822 56.152 58.000 -0.044 0.000 1.085 218 F CB 0.055 39.060 39.000 0.009 0.000 1.331 218 F HN 0.077 nan 8.300 nan 0.000 0.472 219 A N 3.121 126.276 122.820 0.557 0.000 2.303 219 A HA 0.796 5.117 4.320 0.002 0.000 0.317 219 A C -0.487 177.255 177.584 0.263 0.000 1.149 219 A CA -0.382 51.881 52.037 0.376 0.000 0.822 219 A CB 1.211 20.405 19.000 0.323 0.000 1.131 219 A HN 0.677 nan 8.150 nan 0.000 0.493 220 S N 0.215 115.971 115.700 0.094 0.000 2.533 220 S HA 0.746 5.217 4.470 0.002 0.000 0.271 220 S C -1.579 173.143 174.600 0.203 0.000 1.143 220 S CA -0.495 57.688 58.200 -0.029 0.000 0.891 220 S CB 0.911 63.832 63.200 -0.464 0.000 1.105 220 S HN 1.406 nan 8.310 nan 0.000 0.468 221 Y N 1.059 121.304 120.300 -0.093 0.000 2.581 221 Y HA 0.781 5.332 4.550 0.001 0.000 0.337 221 Y C -3.220 172.238 175.900 -0.737 0.000 1.108 221 Y CA -2.379 55.472 58.100 -0.415 0.000 1.033 221 Y CB 0.837 39.151 38.460 -0.243 0.000 1.318 221 Y HN 0.401 nan 8.280 nan 0.000 0.459 222 P HA 0.430 nan 4.420 nan 0.000 0.282 222 P C -0.799 176.406 177.300 -0.158 0.000 1.249 222 P CA -0.066 62.670 63.100 -0.607 0.000 0.806 222 P CB 2.160 33.519 31.700 -0.569 0.000 0.984 223 I N 3.348 123.865 120.570 -0.088 0.000 2.406 223 I HA 0.458 4.629 4.170 0.002 0.000 0.290 223 I C 0.109 176.224 176.117 -0.004 0.000 0.999 223 I CA -0.740 60.559 61.300 -0.002 0.000 1.124 223 I CB 1.386 39.383 38.000 -0.005 0.000 1.289 223 I HN 0.137 nan 8.210 nan 0.000 0.441 224 I N 4.839 125.413 120.570 0.006 0.000 2.548 224 I HA 0.320 4.491 4.170 0.002 0.000 0.287 224 I C 0.294 176.419 176.117 0.013 0.000 1.103 224 I CA -0.545 60.764 61.300 0.015 0.000 1.049 224 I CB 1.864 39.880 38.000 0.028 0.000 1.232 224 I HN 0.651 nan 8.210 nan 0.000 0.429 225 E N 4.295 124.504 120.200 0.017 0.000 2.366 225 E HA 0.559 4.910 4.350 0.002 0.000 0.266 225 E C 0.386 176.995 176.600 0.014 0.000 1.051 225 E CA -0.020 56.389 56.400 0.016 0.000 0.884 225 E CB 0.430 30.139 29.700 0.015 0.000 1.006 225 E HN 0.684 nan 8.360 nan 0.000 0.417 226 K N 0.000 120.408 120.400 0.014 0.000 2.780 226 K HA 0.000 4.321 4.320 0.002 0.000 0.191 226 K CA 0.000 56.293 56.287 0.011 0.000 0.838 226 K CB 0.000 32.511 32.500 0.019 0.000 1.064 226 K HN 0.000 nan 8.250 nan 0.000 0.543