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 1zr0_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILST DATA SEQUENCE SScKSAYPGQ ITSNMFcAYL EGKDSCQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GSXGCQKNKP GVYTKVcNYV SWIKQTIASN 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.128 176.117 0.018 0.000 1.063 16 I CA 0.000 61.310 61.300 0.016 0.000 1.566 16 I CB 0.000 37.973 38.000 -0.046 0.000 1.214 17 V N 4.188 124.123 119.914 0.034 0.000 2.439 17 V HA 0.694 4.814 4.120 -0.000 0.000 0.282 17 V C 1.142 177.252 176.094 0.027 0.000 1.039 17 V CA 0.574 62.891 62.300 0.028 0.000 0.913 17 V CB 1.272 33.115 31.823 0.035 0.000 0.983 17 V HN 1.147 nan 8.190 nan 0.000 0.460 18 G N 3.437 112.247 108.800 0.016 0.000 2.143 18 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.248 18 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.248 18 G C 0.459 175.379 174.900 0.034 0.000 0.991 18 G CA 0.246 45.354 45.100 0.013 0.000 0.689 18 G HN 1.292 nan 8.290 nan 0.000 0.522 19 G N -0.688 108.130 108.800 0.029 0.000 2.782 19 G HA2 0.893 4.853 3.960 -0.000 0.000 0.201 19 G HA3 0.893 4.853 3.960 -0.000 0.000 0.201 19 G C -0.386 174.567 174.900 0.088 0.000 1.374 19 G CA -0.349 44.767 45.100 0.026 0.000 1.039 19 G HN 1.436 nan 8.290 nan 0.000 0.576 20 Y N -3.248 117.041 120.300 -0.018 0.000 2.597 20 Y HA 0.654 5.204 4.550 -0.000 0.000 0.340 20 Y C -0.295 175.587 175.900 -0.030 0.000 1.097 20 Y CA -1.329 56.760 58.100 -0.020 0.000 1.037 20 Y CB 0.632 39.083 38.460 -0.016 0.000 1.305 20 Y HN 0.430 nan 8.280 nan 0.000 0.463 21 T N 1.960 116.572 114.554 0.097 0.000 2.817 21 T HA 0.047 4.396 4.350 -0.000 0.000 0.295 21 T C 0.875 175.609 174.700 0.058 0.000 0.958 21 T CA -0.044 62.068 62.100 0.020 0.000 1.157 21 T CB 0.236 69.138 68.868 0.055 0.000 0.898 21 T HN 0.925 nan 8.240 nan 0.000 0.536 22 c N 2.993 121.535 118.600 -0.096 0.000 2.413 22 c HA 0.268 4.837 4.570 -0.000 0.000 0.276 22 c C 1.732 175.846 174.090 0.040 0.000 1.236 22 c CA 0.719 57.008 56.329 -0.066 0.000 1.735 22 c CB -1.646 40.760 42.510 -0.173 0.000 2.031 22 c HN 1.271 nan 8.230 nan 0.000 0.474 23 G N -0.821 107.990 108.800 0.018 0.000 2.785 23 G HA2 0.349 4.308 3.960 -0.000 0.000 0.686 23 G HA3 0.349 4.308 3.960 -0.000 0.000 0.686 23 G C -0.354 174.553 174.900 0.012 0.000 1.155 23 G CA -0.447 44.669 45.100 0.027 0.000 0.760 23 G HN 1.232 nan 8.290 nan 0.000 0.624 24 A N 1.402 124.238 122.820 0.026 0.000 2.573 24 A HA 0.460 4.779 4.320 -0.000 0.000 0.250 24 A C 1.406 179.001 177.584 0.019 0.000 1.049 24 A CA 1.389 53.446 52.037 0.032 0.000 0.767 24 A CB -0.723 18.301 19.000 0.040 0.000 0.965 24 A HN 2.258 nan 8.150 nan 0.000 0.514 25 N N 0.415 119.123 118.700 0.013 0.000 2.741 25 N HA -0.246 4.494 4.740 -0.000 0.000 0.251 25 N C 0.792 176.288 175.510 -0.023 0.000 1.112 25 N CA 1.243 54.292 53.050 -0.001 0.000 0.750 25 N CB -1.778 36.719 38.487 0.018 0.000 1.119 25 N HN 0.989 nan 8.380 nan 0.000 0.561 26 T N -4.026 110.506 114.554 -0.036 0.000 3.085 26 T HA 0.136 4.485 4.350 -0.000 0.000 0.263 26 T C 0.621 175.269 174.700 -0.087 0.000 1.127 26 T CA 0.682 62.762 62.100 -0.033 0.000 1.103 26 T CB 0.341 69.205 68.868 -0.007 0.000 0.921 26 T HN 0.087 nan 8.240 nan 0.000 0.510 27 V N 3.435 123.237 119.914 -0.187 0.000 2.271 27 V HA 0.311 4.431 4.120 -0.000 0.000 0.259 27 V C -1.729 174.076 176.094 -0.482 0.000 1.030 27 V CA -1.637 60.398 62.300 -0.441 0.000 0.957 27 V CB 1.060 32.585 31.823 -0.497 0.000 1.186 27 V HN 0.196 nan 8.190 nan 0.000 0.471 28 P HA -0.099 nan 4.420 nan 0.000 0.234 28 P C 0.902 178.184 177.300 -0.030 0.000 1.167 28 P CA 0.948 63.992 63.100 -0.093 0.000 0.763 28 P CB 0.049 31.761 31.700 0.020 0.000 0.835 29 Y N -1.633 118.689 120.300 0.036 0.000 2.478 29 Y HA 0.393 4.943 4.550 -0.001 0.000 0.261 29 Y C 1.158 177.085 175.900 0.045 0.000 1.127 29 Y CA -1.037 57.087 58.100 0.040 0.000 1.288 29 Y CB -1.208 37.272 38.460 0.033 0.000 1.084 29 Y HN -0.177 nan 8.280 nan 0.000 0.530 30 Q N 2.856 122.529 119.800 -0.211 0.000 2.311 30 Q HA 0.399 4.739 4.340 -0.000 0.000 0.272 30 Q C -0.426 175.637 176.000 0.106 0.000 1.012 30 Q CA -0.287 55.483 55.803 -0.055 0.000 0.891 30 Q CB 1.130 29.736 28.738 -0.220 0.000 1.201 30 Q HN 0.361 nan 8.270 nan 0.000 0.391 31 V N 0.741 120.744 119.914 0.149 0.000 2.960 31 V HA 0.829 4.949 4.120 -0.000 0.000 0.315 31 V C -0.614 175.567 176.094 0.145 0.000 1.087 31 V CA -0.790 61.592 62.300 0.135 0.000 0.982 31 V CB 2.007 33.852 31.823 0.036 0.000 1.039 31 V HN 0.724 nan 8.190 nan 0.000 0.437 32 S N 2.439 118.106 115.700 -0.054 0.000 2.451 32 S HA 0.716 5.186 4.470 -0.000 0.000 0.301 32 S C -0.688 173.605 174.600 -0.513 0.000 1.116 32 S CA -0.726 57.250 58.200 -0.373 0.000 1.093 32 S CB 0.584 63.418 63.200 -0.609 0.000 1.017 32 S HN 0.763 nan 8.310 nan 0.000 0.482 33 L N 5.401 126.150 121.223 -0.791 0.000 2.264 33 L HA 0.519 4.858 4.340 -0.000 0.000 0.289 33 L C 0.634 176.981 176.870 -0.871 0.000 1.044 33 L CA -0.654 53.695 54.840 -0.819 0.000 0.807 33 L CB 0.994 42.401 42.059 -1.087 0.000 1.192 33 L HN 0.679 nan 8.230 nan 0.000 0.425 38 G N 1.076 109.793 108.800 -0.138 0.000 2.232 38 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.226 38 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.226 38 G C -0.297 174.677 174.900 0.124 0.000 0.996 38 G CA 0.702 45.818 45.100 0.027 0.000 0.626 38 G HN 1.659 nan 8.290 nan 0.000 0.509 39 Y N -2.186 118.111 120.300 -0.005 0.000 2.662 39 Y HA 0.693 5.243 4.550 -0.001 0.000 0.334 39 Y C -0.506 175.434 175.900 0.067 0.000 1.185 39 Y CA -1.466 56.635 58.100 0.002 0.000 1.074 39 Y CB 0.182 38.645 38.460 0.004 0.000 1.330 39 Y HN 0.416 nan 8.280 nan 0.000 0.458 40 H N 2.749 121.767 119.070 -0.086 0.000 2.878 40 H HA 0.311 4.866 4.556 -0.000 0.000 0.290 40 H C 0.008 175.313 175.328 -0.039 0.000 1.065 40 H CA 0.017 55.944 56.048 -0.203 0.000 1.477 40 H CB 0.532 30.139 29.762 -0.260 0.000 1.484 40 H HN 0.669 nan 8.280 nan 0.000 0.504 41 F N 1.892 121.852 119.950 0.017 0.000 2.653 41 F HA 0.395 4.922 4.527 -0.000 0.000 0.288 41 F C -0.177 175.711 175.800 0.146 0.000 1.121 41 F CA -0.649 57.412 58.000 0.101 0.000 1.384 41 F CB 0.126 39.042 39.000 -0.139 0.000 1.115 41 F HN 0.374 nan 8.300 nan 0.000 0.599 42 c N 0.383 118.588 118.600 -0.658 0.000 3.311 42 c HA 0.739 5.309 4.570 -0.000 0.000 0.325 42 c C 0.693 174.441 174.090 -0.569 0.000 1.352 42 c CA -0.589 55.496 56.329 -0.407 0.000 1.308 42 c CB 1.142 43.364 42.510 -0.481 0.000 1.619 42 c HN 0.697 nan 8.230 nan 0.000 0.469 43 G N -0.109 108.596 108.800 -0.160 0.000 2.568 43 G HA2 0.818 4.778 3.960 -0.000 0.000 0.293 43 G HA3 0.818 4.778 3.960 -0.000 0.000 0.293 43 G C -0.269 174.574 174.900 -0.096 0.000 1.347 43 G CA 0.148 45.203 45.100 -0.075 0.000 1.039 43 G HN 1.485 nan 8.290 nan 0.000 0.523 44 G N -2.031 106.765 108.800 -0.006 0.000 2.523 44 G HA2 0.497 4.457 3.960 -0.000 0.000 0.291 44 G HA3 0.497 4.457 3.960 -0.000 0.000 0.291 44 G C -1.382 173.570 174.900 0.086 0.000 1.450 44 G CA -0.299 44.809 45.100 0.013 0.000 0.790 44 G HN 0.802 nan 8.290 nan 0.000 0.496 45 S N -0.467 115.299 115.700 0.110 0.000 2.502 45 S HA 0.537 5.007 4.470 -0.000 0.000 0.304 45 S C -0.660 174.029 174.600 0.147 0.000 1.097 45 S CA -0.506 57.796 58.200 0.171 0.000 1.045 45 S CB 1.643 64.934 63.200 0.151 0.000 1.019 45 S HN 0.704 nan 8.310 nan 0.000 0.481 46 L N 4.878 126.206 121.223 0.175 0.000 2.313 46 L HA 0.457 4.797 4.340 -0.000 0.000 0.282 46 L C 0.533 177.479 176.870 0.127 0.000 1.092 46 L CA 0.152 55.079 54.840 0.145 0.000 0.831 46 L CB 0.229 42.373 42.059 0.143 0.000 1.159 46 L HN 0.808 nan 8.230 nan 0.000 0.442 47 I N 1.087 121.730 120.570 0.121 0.000 4.035 47 I HA 0.432 4.601 4.170 -0.000 0.000 0.321 47 I C -0.001 176.169 176.117 0.089 0.000 1.289 47 I CA -0.102 61.248 61.300 0.084 0.000 1.236 47 I CB -0.062 37.978 38.000 0.067 0.000 1.076 47 I HN 0.679 nan 8.210 nan 0.000 0.418 48 N N -0.387 118.392 118.700 0.133 0.000 3.308 48 N HA 0.116 4.856 4.740 -0.000 0.000 0.276 48 N C 0.518 176.105 175.510 0.128 0.000 1.533 48 N CA -0.110 53.013 53.050 0.123 0.000 0.878 48 N CB 0.415 38.979 38.487 0.130 0.000 1.566 48 N HN -0.101 nan 8.380 nan 0.000 0.546 49 S N -1.408 114.353 115.700 0.102 0.000 2.440 49 S HA -0.185 4.285 4.470 -0.000 0.000 0.238 49 S C 0.728 175.355 174.600 0.045 0.000 1.010 49 S CA 1.319 59.560 58.200 0.069 0.000 0.972 49 S CB -0.517 62.714 63.200 0.051 0.000 0.774 49 S HN 0.633 nan 8.310 nan 0.000 0.501 50 Q N -1.265 118.578 119.800 0.071 0.000 2.164 50 Q HA 0.329 4.668 4.340 -0.000 0.000 0.226 50 Q C -1.235 174.593 176.000 -0.286 0.000 0.813 50 Q CA -0.267 55.482 55.803 -0.090 0.000 0.978 50 Q CB 0.659 29.329 28.738 -0.114 0.000 1.149 50 Q HN 0.626 nan 8.270 nan 0.000 0.489 51 W N 0.161 121.461 121.300 -0.001 0.000 2.998 51 W HA 0.556 5.215 4.660 -0.001 0.000 0.335 51 W C -1.048 175.474 176.519 0.006 0.000 1.110 51 W CA -0.663 56.679 57.345 -0.006 0.000 1.230 51 W CB 1.534 30.981 29.460 -0.021 0.000 1.405 51 W HN -0.355 nan 8.180 nan 0.000 0.493 52 V N 3.483 123.546 119.914 0.249 0.000 2.604 52 V HA 0.536 4.656 4.120 -0.000 0.000 0.305 52 V C -0.589 175.612 176.094 0.177 0.000 1.043 52 V CA -1.101 61.295 62.300 0.160 0.000 0.888 52 V CB 1.833 33.699 31.823 0.072 0.000 0.995 52 V HN 0.279 nan 8.190 nan 0.000 0.429 53 V N 3.609 123.605 119.914 0.138 0.000 2.427 53 V HA 0.733 4.853 4.120 -0.000 0.000 0.286 53 V C 0.225 176.368 176.094 0.081 0.000 1.034 53 V CA 0.256 62.631 62.300 0.125 0.000 0.893 53 V CB 1.594 33.484 31.823 0.112 0.000 0.982 53 V HN 0.987 nan 8.190 nan 0.000 0.452 54 S N 3.001 118.738 115.700 0.062 0.000 2.880 54 S HA 0.877 5.346 4.470 -0.000 0.000 0.308 54 S C -0.625 173.955 174.600 -0.033 0.000 1.195 54 S CA 0.095 58.296 58.200 0.001 0.000 0.866 54 S CB 1.664 64.844 63.200 -0.033 0.000 1.254 54 S HN 1.094 nan 8.310 nan 0.000 0.571 55 A N 0.537 123.287 122.820 -0.116 0.000 2.304 55 A HA 0.764 5.084 4.320 -0.000 0.000 0.301 55 A C 1.182 178.615 177.584 -0.252 0.000 1.132 55 A CA 0.142 52.060 52.037 -0.199 0.000 0.819 55 A CB 0.449 19.241 19.000 -0.345 0.000 1.094 55 A HN 1.362 nan 8.150 nan 0.000 0.492 56 A N 0.959 123.586 122.820 -0.322 0.000 1.933 56 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 56 A C 1.763 179.104 177.584 -0.405 0.000 1.175 56 A CA 1.840 53.576 52.037 -0.502 0.000 0.628 56 A CB -1.050 17.248 19.000 -1.169 0.000 0.814 56 A HN 1.094 nan 8.150 nan 0.000 0.444 57 H N -1.917 116.999 119.070 -0.256 0.000 2.545 57 H HA -0.031 4.525 4.556 -0.001 0.000 0.282 57 H C 1.276 176.662 175.328 0.096 0.000 1.020 57 H CA 1.242 57.295 56.048 0.008 0.000 1.243 57 H CB -0.651 29.176 29.762 0.108 0.000 1.377 57 H HN 0.416 nan 8.280 nan 0.000 0.581 58 c N 1.165 119.646 118.600 -0.198 0.000 2.626 58 c HA 0.060 4.630 4.570 -0.000 0.000 0.266 58 c C 0.841 175.021 174.090 0.150 0.000 1.317 58 c CA -0.742 55.621 56.329 0.057 0.000 1.716 58 c CB -2.404 40.107 42.510 0.002 0.000 1.819 58 c HN 0.536 nan 8.230 nan 0.000 0.578 59 Y N 3.005 123.307 120.300 0.005 0.000 2.712 59 Y HA 0.265 4.814 4.550 -0.001 0.000 0.333 59 Y C 0.330 176.203 175.900 -0.045 0.000 1.225 59 Y CA 0.778 58.880 58.100 0.003 0.000 1.499 59 Y CB 0.099 38.553 38.460 -0.011 0.000 1.288 59 Y HN 0.236 nan 8.280 nan 0.000 0.575 60 K N 2.795 122.453 120.400 -1.235 0.000 2.546 60 K HA 0.195 4.514 4.320 -0.000 0.000 0.264 60 K C 0.320 176.351 176.600 -0.949 0.000 0.937 60 K CA -0.069 55.619 56.287 -0.998 0.000 0.833 60 K CB 2.039 34.080 32.500 -0.765 0.000 1.378 60 K HN 0.646 nan 8.250 nan 0.000 0.432 61 S N -0.239 115.124 115.700 -0.561 0.000 2.436 61 S HA 0.015 4.485 4.470 -0.000 0.000 0.228 61 S C 0.895 175.388 174.600 -0.178 0.000 1.014 61 S CA 0.360 58.407 58.200 -0.255 0.000 0.950 61 S CB 0.125 63.281 63.200 -0.073 0.000 0.784 61 S HN 0.636 nan 8.310 nan 0.000 0.504 62 G N 1.282 109.956 108.800 -0.210 0.000 2.744 62 G HA2 0.676 4.636 3.960 -0.000 0.000 0.309 62 G HA3 0.676 4.636 3.960 -0.000 0.000 0.309 62 G C -0.917 173.884 174.900 -0.164 0.000 1.328 62 G CA -0.653 44.356 45.100 -0.152 0.000 1.034 62 G HN 0.366 nan 8.290 nan 0.000 0.518 63 I N 1.028 121.532 120.570 -0.110 0.000 2.545 63 I HA 0.368 4.537 4.170 -0.000 0.000 0.292 63 I C -0.408 175.665 176.117 -0.074 0.000 1.040 63 I CA -0.775 60.495 61.300 -0.050 0.000 1.068 63 I CB 2.829 40.832 38.000 0.005 0.000 1.251 63 I HN 0.330 nan 8.210 nan 0.000 0.424 64 Q N 5.442 125.184 119.800 -0.096 0.000 2.348 64 Q HA 0.467 4.807 4.340 -0.000 0.000 0.265 64 Q C -1.494 174.392 176.000 -0.189 0.000 0.998 64 Q CA -0.668 55.054 55.803 -0.136 0.000 0.831 64 Q CB 2.050 30.691 28.738 -0.161 0.000 1.251 64 Q HN 0.513 nan 8.270 nan 0.000 0.456 65 V N 4.987 124.813 119.914 -0.147 0.000 2.530 65 V HA 0.330 4.450 4.120 -0.000 0.000 0.282 65 V C 0.073 176.077 176.094 -0.151 0.000 1.048 65 V CA -0.090 62.117 62.300 -0.154 0.000 0.997 65 V CB 0.969 32.736 31.823 -0.093 0.000 0.987 65 V HN 0.711 nan 8.190 nan 0.000 0.477 66 R N 4.953 125.332 120.500 -0.203 0.000 2.360 66 R HA 0.670 5.010 4.340 -0.000 0.000 0.318 66 R C -1.237 175.064 176.300 0.002 0.000 0.950 66 R CA -0.612 55.404 56.100 -0.140 0.000 0.837 66 R CB 1.447 31.480 30.300 -0.445 0.000 1.165 66 R HN 0.514 nan 8.270 nan 0.000 0.458 70 E N 0.326 120.640 120.200 0.189 0.000 2.366 70 E HA 0.342 4.692 4.350 -0.000 0.000 0.266 70 E C 0.154 176.954 176.600 0.332 0.000 1.051 70 E CA -0.095 56.440 56.400 0.225 0.000 0.884 70 E CB 2.420 32.194 29.700 0.122 0.000 1.006 70 E HN 0.206 nan 8.360 nan 0.000 0.417 71 D N 0.545 121.114 120.400 0.282 0.000 3.239 71 D HA -0.067 4.572 4.640 -0.000 0.000 0.265 71 D C -0.095 176.437 176.300 0.385 0.000 1.442 71 D CA -0.026 54.167 54.000 0.321 0.000 1.178 71 D CB 0.292 41.193 40.800 0.169 0.000 1.198 71 D HN 0.230 nan 8.370 nan 0.000 0.366 72 N N 1.057 119.881 118.700 0.206 0.000 2.415 72 N HA 0.103 4.843 4.740 -0.000 0.000 0.246 72 N C 0.902 176.431 175.510 0.031 0.000 1.078 72 N CA -0.099 53.038 53.050 0.145 0.000 0.942 72 N CB 0.461 39.006 38.487 0.095 0.000 1.140 72 N HN 0.408 nan 8.380 nan 0.000 0.501 73 I N -0.069 120.432 120.570 -0.116 0.000 3.564 73 I HA 0.158 4.328 4.170 -0.000 0.000 0.294 73 I C 0.429 176.460 176.117 -0.144 0.000 1.289 73 I CA 0.196 61.316 61.300 -0.299 0.000 1.325 73 I CB -0.056 37.508 38.000 -0.726 0.000 1.039 73 I HN 0.195 nan 8.210 nan 0.000 0.474 74 N N 1.044 119.711 118.700 -0.054 0.000 2.280 74 N HA 0.224 4.964 4.740 -0.000 0.000 0.192 74 N C -0.089 175.429 175.510 0.014 0.000 1.109 74 N CA 0.356 53.397 53.050 -0.016 0.000 0.855 74 N CB 1.659 40.149 38.487 0.006 0.000 0.974 74 N HN 0.198 nan 8.380 nan 0.000 0.482 75 V N 1.093 121.022 119.914 0.026 0.000 2.789 75 V HA 0.314 4.434 4.120 -0.000 0.000 0.311 75 V C -0.172 175.954 176.094 0.054 0.000 1.073 75 V CA -0.876 61.447 62.300 0.037 0.000 0.921 75 V CB 2.899 34.742 31.823 0.033 0.000 1.009 75 V HN -0.290 nan 8.190 nan 0.000 0.426 76 V N 3.329 123.275 119.914 0.054 0.000 2.389 76 V HA 0.183 4.302 4.120 -0.000 0.000 0.264 76 V C 1.119 177.207 176.094 -0.010 0.000 1.049 76 V CA 0.139 62.460 62.300 0.034 0.000 0.932 76 V CB 0.960 32.798 31.823 0.025 0.000 1.011 76 V HN 1.075 nan 8.190 nan 0.000 0.475 77 E N 4.007 124.196 120.200 -0.017 0.000 2.122 77 E HA 0.125 4.474 4.350 -0.000 0.000 0.190 77 E C 1.626 178.197 176.600 -0.049 0.000 0.977 77 E CA 1.479 57.867 56.400 -0.019 0.000 0.820 77 E CB 0.137 29.836 29.700 -0.001 0.000 0.770 77 E HN 0.944 nan 8.360 nan 0.000 0.462 78 G N 0.190 108.933 108.800 -0.095 0.000 2.296 78 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.188 78 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.188 78 G C 0.515 175.338 174.900 -0.128 0.000 1.000 78 G CA 0.231 45.261 45.100 -0.118 0.000 0.672 78 G HN 0.370 nan 8.290 nan 0.000 0.483 79 N N 0.762 119.400 118.700 -0.103 0.000 2.200 79 N HA 0.340 5.080 4.740 -0.000 0.000 0.224 79 N C 0.191 175.653 175.510 -0.080 0.000 1.179 79 N CA 0.115 53.116 53.050 -0.082 0.000 0.877 79 N CB 0.332 38.794 38.487 -0.041 0.000 1.072 79 N HN 0.418 nan 8.380 nan 0.000 0.519 80 E N 0.643 120.766 120.200 -0.128 0.000 2.409 80 E HA 0.131 4.481 4.350 -0.000 0.000 0.257 80 E C -0.390 176.133 176.600 -0.127 0.000 1.150 80 E CA 0.181 56.529 56.400 -0.085 0.000 0.942 80 E CB 0.495 30.161 29.700 -0.055 0.000 0.979 80 E HN 0.285 nan 8.360 nan 0.000 0.447 81 Q N 1.061 120.876 119.800 0.024 0.000 2.333 81 Q HA 0.377 4.717 4.340 -0.000 0.000 0.265 81 Q C -1.132 175.036 176.000 0.280 0.000 0.989 81 Q CA -0.532 55.300 55.803 0.049 0.000 0.842 81 Q CB 1.056 29.820 28.738 0.043 0.000 1.262 81 Q HN 0.321 nan 8.270 nan 0.000 0.451 82 F N 3.565 123.490 119.950 -0.041 0.000 2.375 82 F HA 0.516 5.043 4.527 -0.001 0.000 0.361 82 F C -0.147 175.622 175.800 -0.052 0.000 1.117 82 F CA -1.300 56.668 58.000 -0.053 0.000 1.037 82 F CB 0.589 39.557 39.000 -0.053 0.000 1.192 82 F HN 0.351 nan 8.300 nan 0.000 0.452 83 I N 1.951 122.580 120.570 0.099 0.000 2.498 83 I HA 0.296 4.465 4.170 -0.000 0.000 0.290 83 I C 0.013 176.116 176.117 -0.024 0.000 1.032 83 I CA -0.660 60.654 61.300 0.024 0.000 1.073 83 I CB 2.125 40.125 38.000 -0.000 0.000 1.251 83 I HN 0.291 nan 8.210 nan 0.000 0.426 84 S N 3.754 119.435 115.700 -0.032 0.000 2.572 84 S HA 0.382 4.851 4.470 -0.000 0.000 0.279 84 S C 0.348 174.902 174.600 -0.077 0.000 1.341 84 S CA -0.701 57.467 58.200 -0.054 0.000 1.043 84 S CB 1.070 64.242 63.200 -0.046 0.000 0.887 84 S HN 0.699 nan 8.310 nan 0.000 0.516 85 A N 2.261 125.030 122.820 -0.084 0.000 2.404 85 A HA 0.372 4.692 4.320 -0.000 0.000 0.273 85 A C 1.277 178.805 177.584 -0.094 0.000 1.144 85 A CA -0.393 51.584 52.037 -0.100 0.000 0.806 85 A CB -0.020 18.932 19.000 -0.080 0.000 1.080 85 A HN 0.900 nan 8.150 nan 0.000 0.509 86 S N 2.090 117.715 115.700 -0.125 0.000 2.458 86 S HA 0.131 4.601 4.470 -0.000 0.000 0.223 86 S C 0.565 175.121 174.600 -0.074 0.000 1.019 86 S CA 0.556 58.697 58.200 -0.099 0.000 0.937 86 S CB -0.051 63.080 63.200 -0.116 0.000 0.788 86 S HN 0.688 nan 8.310 nan 0.000 0.511 87 K N 0.445 120.790 120.400 -0.093 0.000 2.523 87 K HA 0.563 4.883 4.320 -0.000 0.000 0.257 87 K C -1.660 174.957 176.600 0.028 0.000 0.932 87 K CA -0.382 55.894 56.287 -0.017 0.000 0.812 87 K CB 2.323 34.814 32.500 -0.016 0.000 1.326 87 K HN -0.052 nan 8.250 nan 0.000 0.433 88 S N 2.362 118.145 115.700 0.137 0.000 2.774 88 S HA 0.455 4.924 4.470 -0.000 0.000 0.297 88 S C -0.620 174.139 174.600 0.266 0.000 1.143 88 S CA -0.645 57.691 58.200 0.226 0.000 1.090 88 S CB 0.215 63.578 63.200 0.271 0.000 1.019 88 S HN 0.399 nan 8.310 nan 0.000 0.482 89 I N 3.286 124.008 120.570 0.255 0.000 2.371 89 I HA 0.318 4.488 4.170 -0.000 0.000 0.282 89 I C -0.167 176.126 176.117 0.293 0.000 1.031 89 I CA -0.758 60.685 61.300 0.238 0.000 1.180 89 I CB 1.233 39.381 38.000 0.246 0.000 1.336 89 I HN 0.231 nan 8.210 nan 0.000 0.467 90 V N 4.914 124.926 119.914 0.162 0.000 2.775 90 V HA -0.003 4.117 4.120 -0.000 0.000 0.299 90 V C 0.481 176.662 176.094 0.146 0.000 1.062 90 V CA -0.340 62.020 62.300 0.101 0.000 1.063 90 V CB 0.683 32.471 31.823 -0.058 0.000 0.994 90 V HN 0.615 nan 8.190 nan 0.000 0.483 91 H N 7.669 126.671 119.070 -0.114 0.000 3.094 91 H HA 0.055 4.611 4.556 -0.000 0.000 0.320 91 H C -1.451 173.798 175.328 -0.133 0.000 1.000 91 H CA -0.834 54.946 56.048 -0.446 0.000 1.413 91 H CB 1.006 30.314 29.762 -0.757 0.000 1.405 91 H HN 0.384 nan 8.280 nan 0.000 0.586 92 P HA -0.079 nan 4.420 nan 0.000 0.226 92 P C 0.362 177.610 177.300 -0.086 0.000 1.153 92 P CA 0.942 63.929 63.100 -0.189 0.000 0.777 92 P CB 0.505 32.098 31.700 -0.178 0.000 0.794 93 S N -1.809 113.881 115.700 -0.017 0.000 2.572 93 S HA 0.060 4.530 4.470 -0.000 0.000 0.228 93 S C 0.309 175.011 174.600 0.170 0.000 0.963 93 S CA -0.581 57.696 58.200 0.128 0.000 0.939 93 S CB -0.910 62.396 63.200 0.176 0.000 0.804 93 S HN 0.103 nan 8.310 nan 0.000 0.480 94 Y N 4.209 124.550 120.300 0.068 0.000 2.805 94 Y HA 0.095 4.645 4.550 -0.001 0.000 0.331 94 Y C 0.196 176.097 175.900 0.002 0.000 1.241 94 Y CA -0.339 57.773 58.100 0.020 0.000 1.546 94 Y CB 0.048 38.512 38.460 0.006 0.000 1.248 94 Y HN 0.065 nan 8.280 nan 0.000 0.559 95 N N 3.903 122.245 118.700 -0.596 0.000 2.479 95 N HA 0.058 4.798 4.740 -0.000 0.000 0.261 95 N C 0.364 175.374 175.510 -0.834 0.000 0.979 95 N CA 0.330 53.034 53.050 -0.577 0.000 0.930 95 N CB 1.353 39.680 38.487 -0.266 0.000 1.172 95 N HN 0.765 nan 8.380 nan 0.000 0.499 96 S N 3.050 118.244 115.700 -0.843 0.000 2.507 96 S HA -0.027 4.443 4.470 -0.000 0.000 0.235 96 S C 0.956 175.397 174.600 -0.265 0.000 0.988 96 S CA 0.592 58.487 58.200 -0.508 0.000 0.944 96 S CB 0.050 63.118 63.200 -0.221 0.000 0.762 96 S HN 0.511 nan 8.310 nan 0.000 0.526 97 N N 1.750 120.299 118.700 -0.252 0.000 2.368 97 N HA 0.008 4.748 4.740 -0.000 0.000 0.178 97 N C 1.889 177.264 175.510 -0.225 0.000 1.021 97 N CA 1.837 54.769 53.050 -0.196 0.000 0.875 97 N CB -0.664 37.733 38.487 -0.150 0.000 1.020 97 N HN 0.787 nan 8.380 nan 0.000 0.433 98 T N -1.152 113.271 114.554 -0.220 0.000 3.057 98 T HA 0.239 4.588 4.350 -0.000 0.000 0.254 98 T C 1.081 175.647 174.700 -0.224 0.000 1.094 98 T CA 0.012 61.989 62.100 -0.204 0.000 1.088 98 T CB -0.015 68.776 68.868 -0.128 0.000 0.934 98 T HN 0.186 nan 8.240 nan 0.000 0.497 99 L N -0.477 120.627 121.223 -0.199 0.000 4.496 99 L HA -0.174 4.165 4.340 -0.000 0.000 0.419 99 L C 0.152 177.074 176.870 0.086 0.000 1.139 99 L CA 0.165 54.979 54.840 -0.042 0.000 0.975 99 L CB -2.738 39.217 42.059 -0.173 0.000 2.099 99 L HN 0.342 nan 8.230 nan 0.000 0.818 100 N N 2.262 120.976 118.700 0.024 0.000 2.492 100 N HA 0.106 4.846 4.740 -0.000 0.000 0.262 100 N C 0.763 176.353 175.510 0.133 0.000 1.202 100 N CA 0.745 53.841 53.050 0.077 0.000 0.926 100 N CB 0.249 38.754 38.487 0.031 0.000 1.078 100 N HN 0.264 nan 8.380 nan 0.000 0.454 101 N N 0.853 119.624 118.700 0.118 0.000 2.756 101 N HA -0.225 4.515 4.740 -0.000 0.000 0.248 101 N C -1.295 174.213 175.510 -0.003 0.000 1.062 101 N CA 0.438 53.468 53.050 -0.034 0.000 0.696 101 N CB -1.169 37.276 38.487 -0.069 0.000 0.946 101 N HN 0.641 nan 8.380 nan 0.000 0.548 102 D N 1.301 121.733 120.400 0.053 0.000 2.551 102 D HA 0.454 5.094 4.640 -0.000 0.000 0.223 102 D C 0.030 176.229 176.300 -0.169 0.000 1.144 102 D CA 0.079 54.089 54.000 0.016 0.000 1.025 102 D CB -0.162 40.760 40.800 0.204 0.000 1.085 102 D HN 0.500 nan 8.370 nan 0.000 0.506 103 I N 2.117 122.515 120.570 -0.287 0.000 2.775 103 I HA 0.407 4.576 4.170 -0.000 0.000 0.295 103 I C -1.911 174.150 176.117 -0.093 0.000 1.287 103 I CA -0.862 60.297 61.300 -0.236 0.000 1.029 103 I CB 1.780 39.508 38.000 -0.452 0.000 1.282 103 I HN 0.167 nan 8.210 nan 0.000 0.426 104 M N 7.566 127.209 119.600 0.072 0.000 2.421 104 M HA 0.546 5.026 4.480 -0.000 0.000 0.287 104 M C -2.294 174.163 176.300 0.263 0.000 1.183 104 M CA -0.607 54.817 55.300 0.207 0.000 0.916 104 M CB 2.297 34.962 32.600 0.109 0.000 1.701 104 M HN 0.520 nan 8.290 nan 0.000 0.470 105 L N 5.039 126.457 121.223 0.325 0.000 2.322 105 L HA 0.613 4.952 4.340 -0.000 0.000 0.281 105 L C -1.092 175.982 176.870 0.340 0.000 1.014 105 L CA -0.653 54.376 54.840 0.314 0.000 0.815 105 L CB 2.016 44.204 42.059 0.216 0.000 1.247 105 L HN 0.672 nan 8.230 nan 0.000 0.421 106 I N 3.499 124.234 120.570 0.274 0.000 2.362 106 I HA 0.312 4.481 4.170 -0.000 0.000 0.289 106 I C -0.120 175.910 176.117 -0.145 0.000 0.994 106 I CA -0.536 60.818 61.300 0.089 0.000 1.158 106 I CB 1.707 39.727 38.000 0.033 0.000 1.315 106 I HN 0.500 nan 8.210 nan 0.000 0.451 107 K N 7.298 127.407 120.400 -0.485 0.000 2.201 107 K HA 0.513 4.833 4.320 -0.000 0.000 0.278 107 K C -0.776 175.502 176.600 -0.536 0.000 1.027 107 K CA -0.587 55.064 56.287 -1.060 0.000 0.909 107 K CB 0.912 32.595 32.500 -1.362 0.000 1.062 107 K HN 0.562 nan 8.250 nan 0.000 0.465 108 L N 4.861 125.800 121.223 -0.474 0.000 2.416 108 L HA 0.100 4.440 4.340 -0.000 0.000 0.272 108 L C 1.611 178.345 176.870 -0.226 0.000 1.161 108 L CA -0.165 54.517 54.840 -0.263 0.000 0.845 108 L CB 0.704 42.656 42.059 -0.179 0.000 1.119 108 L HN 0.821 nan 8.230 nan 0.000 0.464 109 K N 1.693 122.004 120.400 -0.149 0.000 2.113 109 K HA -0.159 4.161 4.320 -0.000 0.000 0.208 109 K C 0.593 177.138 176.600 -0.092 0.000 1.047 109 K CA 1.527 57.749 56.287 -0.108 0.000 0.928 109 K CB 0.198 32.655 32.500 -0.071 0.000 0.716 109 K HN 0.791 nan 8.250 nan 0.000 0.446 110 S N -1.630 114.021 115.700 -0.082 0.000 2.564 110 S HA 0.657 5.127 4.470 -0.000 0.000 0.274 110 S C -0.868 173.698 174.600 -0.058 0.000 1.124 110 S CA -0.821 57.343 58.200 -0.059 0.000 0.869 110 S CB 1.898 65.076 63.200 -0.037 0.000 1.105 110 S HN 0.229 nan 8.310 nan 0.000 0.472 111 A N 1.631 124.426 122.820 -0.040 0.000 2.511 111 A HA 0.640 4.960 4.320 -0.000 0.000 0.242 111 A C 0.890 178.467 177.584 -0.012 0.000 1.069 111 A CA 0.038 52.060 52.037 -0.025 0.000 0.763 111 A CB -0.711 18.286 19.000 -0.005 0.000 1.001 111 A HN 1.748 nan 8.150 nan 0.000 0.498 112 A N 2.645 125.463 122.820 -0.003 0.000 2.425 112 A HA 0.488 4.807 4.320 -0.000 0.000 0.242 112 A C 0.702 178.296 177.584 0.015 0.000 1.077 112 A CA 0.018 52.061 52.037 0.010 0.000 0.781 112 A CB -0.061 18.953 19.000 0.023 0.000 1.020 112 A HN 1.023 nan 8.150 nan 0.000 0.494 113 S N 1.754 117.463 115.700 0.015 0.000 2.411 113 S HA 0.404 4.874 4.470 -0.000 0.000 0.294 113 S C -0.035 174.579 174.600 0.023 0.000 1.115 113 S CA -0.397 57.812 58.200 0.015 0.000 1.071 113 S CB 0.062 63.266 63.200 0.008 0.000 0.967 113 S HN 0.482 nan 8.310 nan 0.000 0.488 114 L N 4.374 125.613 121.223 0.028 0.000 2.397 114 L HA 0.434 4.773 4.340 -0.000 0.000 0.271 114 L C 0.372 177.259 176.870 0.029 0.000 1.148 114 L CA -0.360 54.500 54.840 0.035 0.000 0.825 114 L CB 0.092 42.175 42.059 0.039 0.000 1.117 114 L HN 0.755 nan 8.230 nan 0.000 0.456 115 N N -0.987 117.732 118.700 0.031 0.000 3.517 115 N HA 0.096 4.836 4.740 -0.000 0.000 0.329 115 N C 0.166 175.695 175.510 0.031 0.000 1.569 115 N CA -0.190 52.876 53.050 0.026 0.000 0.852 115 N CB 0.348 38.847 38.487 0.020 0.000 1.955 115 N HN 0.318 nan 8.380 nan 0.000 0.555 116 S N -1.116 114.600 115.700 0.027 0.000 2.453 116 S HA 0.045 4.514 4.470 -0.000 0.000 0.231 116 S C 1.164 175.783 174.600 0.031 0.000 1.005 116 S CA 0.473 58.691 58.200 0.030 0.000 0.949 116 S CB -0.342 62.872 63.200 0.024 0.000 0.774 116 S HN 0.528 nan 8.310 nan 0.000 0.510 117 R N 0.088 120.605 120.500 0.029 0.000 2.237 117 R HA 0.331 4.671 4.340 -0.000 0.000 0.195 117 R C -0.547 175.775 176.300 0.037 0.000 0.956 117 R CA 0.251 56.368 56.100 0.029 0.000 1.029 117 R CB 0.472 30.789 30.300 0.028 0.000 0.972 117 R HN 0.265 nan 8.270 nan 0.000 0.493 118 V N 1.228 121.168 119.914 0.043 0.000 2.376 118 V HA 0.670 4.789 4.120 -0.000 0.000 0.287 118 V C -0.656 175.477 176.094 0.066 0.000 1.015 118 V CA -0.767 61.566 62.300 0.056 0.000 0.834 118 V CB 1.331 33.185 31.823 0.051 0.000 1.001 118 V HN 0.208 nan 8.190 nan 0.000 0.428 119 A N 3.506 126.381 122.820 0.092 0.000 2.572 119 A HA 0.886 5.206 4.320 -0.000 0.000 0.295 119 A C -0.104 177.570 177.584 0.150 0.000 1.072 119 A CA -0.379 51.722 52.037 0.106 0.000 0.691 119 A CB 1.966 21.030 19.000 0.107 0.000 1.291 119 A HN 0.961 nan 8.150 nan 0.000 0.404 120 S N 0.404 116.172 115.700 0.114 0.000 2.603 120 S HA 0.650 5.120 4.470 -0.000 0.000 0.268 120 S C -0.133 174.509 174.600 0.070 0.000 1.317 120 S CA -0.220 58.042 58.200 0.104 0.000 1.012 120 S CB 0.853 64.097 63.200 0.074 0.000 0.926 120 S HN 1.307 nan 8.310 nan 0.000 0.539 121 I N 1.048 121.612 120.570 -0.010 0.000 2.493 121 I HA 0.455 4.624 4.170 -0.000 0.000 0.298 121 I C -0.108 175.944 176.117 -0.107 0.000 0.998 121 I CA -0.167 61.026 61.300 -0.179 0.000 1.137 121 I CB 1.965 39.628 38.000 -0.562 0.000 1.310 121 I HN 0.783 nan 8.210 nan 0.000 0.445 122 S N 6.531 122.169 115.700 -0.103 0.000 2.564 122 S HA 0.447 4.917 4.470 -0.000 0.000 0.278 122 S C -0.061 174.505 174.600 -0.058 0.000 1.333 122 S CA -0.495 57.669 58.200 -0.060 0.000 1.048 122 S CB 0.284 63.454 63.200 -0.050 0.000 0.900 122 S HN 0.461 nan 8.310 nan 0.000 0.505 123 L N 4.005 125.210 121.223 -0.031 0.000 2.464 123 L HA 0.299 4.639 4.340 -0.000 0.000 0.264 123 L C -1.951 174.909 176.870 -0.017 0.000 1.199 123 L CA -1.872 52.960 54.840 -0.014 0.000 0.818 123 L CB -0.176 41.884 42.059 0.002 0.000 1.102 123 L HN 0.377 nan 8.230 nan 0.000 0.473 124 P HA 0.150 nan 4.420 nan 0.000 0.275 124 P C -0.639 176.653 177.300 -0.014 0.000 1.228 124 P CA -0.356 62.734 63.100 -0.017 0.000 0.786 124 P CB 0.827 32.518 31.700 -0.015 0.000 0.927 128 c N 2.307 120.868 118.600 -0.066 0.000 2.644 128 c HA 0.752 5.322 4.570 -0.000 0.000 0.417 128 c C 1.479 175.495 174.090 -0.123 0.000 1.304 128 c CA 0.340 56.610 56.329 -0.099 0.000 2.035 128 c CB -0.400 42.054 42.510 -0.092 0.000 2.673 128 c HN 1.097 nan 8.230 nan 0.000 0.602 129 A N 3.423 126.132 122.820 -0.185 0.000 2.340 129 A HA 0.586 4.906 4.320 -0.000 0.000 0.268 129 A C 0.516 177.987 177.584 -0.188 0.000 1.100 129 A CA -0.182 51.742 52.037 -0.189 0.000 0.803 129 A CB 0.297 19.146 19.000 -0.251 0.000 1.043 129 A HN 1.053 nan 8.150 nan 0.000 0.488 133 G N 0.785 109.554 108.800 -0.052 0.000 2.234 133 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.235 133 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.235 133 G C 0.539 175.409 174.900 -0.050 0.000 0.997 133 G CA 0.522 45.594 45.100 -0.046 0.000 0.623 133 G HN 1.733 nan 8.290 nan 0.000 0.514 134 T N 1.757 116.272 114.554 -0.064 0.000 2.902 134 T HA 0.410 4.760 4.350 -0.000 0.000 0.301 134 T C 0.371 175.037 174.700 -0.057 0.000 1.012 134 T CA 0.540 62.602 62.100 -0.063 0.000 1.151 134 T CB 1.406 70.222 68.868 -0.087 0.000 0.946 134 T HN 0.419 nan 8.240 nan 0.000 0.542 135 Q N 1.647 121.426 119.800 -0.035 0.000 2.304 135 Q HA 0.366 4.706 4.340 -0.000 0.000 0.260 135 Q C -0.866 175.124 176.000 -0.017 0.000 0.965 135 Q CA -0.008 55.784 55.803 -0.017 0.000 0.898 135 Q CB 0.340 29.084 28.738 0.009 0.000 1.196 135 Q HN 0.796 nan 8.270 nan 0.000 0.402 136 c N 2.705 121.296 118.600 -0.014 0.000 2.719 136 c HA 0.676 5.246 4.570 -0.000 0.000 0.327 136 c C -0.965 173.136 174.090 0.018 0.000 1.238 136 c CA -1.000 55.322 56.329 -0.012 0.000 1.727 136 c CB 1.167 43.653 42.510 -0.040 0.000 2.256 136 c HN 0.827 nan 8.230 nan 0.000 0.489 137 L N 2.477 123.717 121.223 0.029 0.000 2.287 137 L HA 0.710 5.049 4.340 -0.000 0.000 0.287 137 L C -0.809 176.075 176.870 0.022 0.000 1.022 137 L CA 0.107 54.975 54.840 0.046 0.000 0.814 137 L CB 0.336 42.443 42.059 0.079 0.000 1.217 137 L HN 0.566 nan 8.230 nan 0.000 0.420 138 I N 4.180 124.747 120.570 -0.005 0.000 2.441 138 I HA 0.620 4.789 4.170 -0.000 0.000 0.295 138 I C -0.331 175.756 176.117 -0.051 0.000 0.994 138 I CA -0.384 60.908 61.300 -0.015 0.000 1.144 138 I CB 1.960 39.952 38.000 -0.013 0.000 1.314 138 I HN 0.718 nan 8.210 nan 0.000 0.445 139 S N 3.183 118.847 115.700 -0.060 0.000 2.546 139 S HA 0.998 5.468 4.470 -0.000 0.000 0.274 139 S C -0.492 173.998 174.600 -0.183 0.000 1.121 139 S CA -0.779 57.317 58.200 -0.173 0.000 0.887 139 S CB 2.413 65.473 63.200 -0.235 0.000 1.094 139 S HN 1.119 nan 8.310 nan 0.000 0.474 140 G N 0.088 108.706 108.800 -0.303 0.000 2.322 140 G HA2 0.400 4.360 3.960 -0.000 0.000 0.295 140 G HA3 0.400 4.360 3.960 -0.000 0.000 0.295 140 G C -1.365 173.334 174.900 -0.334 0.000 1.369 140 G CA -0.817 44.115 45.100 -0.281 0.000 0.821 140 G HN 0.630 nan 8.290 nan 0.000 0.536 141 W N 1.275 122.576 121.300 0.001 0.000 3.194 141 W HA 0.379 5.039 4.660 -0.000 0.000 0.408 141 W C 1.125 177.590 176.519 -0.091 0.000 1.072 141 W CA -0.121 57.179 57.345 -0.074 0.000 1.953 141 W CB 0.581 29.943 29.460 -0.163 0.000 1.091 141 W HN 0.779 nan 8.180 nan 0.000 0.699 142 G N 1.233 110.126 108.800 0.155 0.000 2.651 142 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.260 142 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.260 142 G C 0.122 175.174 174.900 0.254 0.000 1.216 142 G CA -0.427 44.783 45.100 0.183 0.000 0.913 142 G HN -0.046 nan 8.290 nan 0.000 0.535 143 N N -0.485 118.403 118.700 0.314 0.000 2.294 143 N HA -0.052 4.687 4.740 -0.000 0.000 0.263 143 N C 1.549 177.097 175.510 0.063 0.000 1.281 143 N CA 0.825 53.961 53.050 0.143 0.000 0.846 143 N CB 0.761 39.312 38.487 0.107 0.000 1.061 143 N HN 0.501 nan 8.380 nan 0.000 0.478 144 T N -0.171 114.389 114.554 0.010 0.000 3.122 144 T HA 0.226 4.576 4.350 -0.000 0.000 0.250 144 T C 0.317 175.011 174.700 -0.010 0.000 1.067 144 T CA 0.120 62.223 62.100 0.006 0.000 0.966 144 T CB 0.096 68.966 68.868 0.004 0.000 1.002 144 T HN 0.326 nan 8.240 nan 0.000 0.542 145 K N 1.343 121.726 120.400 -0.027 0.000 2.259 145 K HA 0.457 4.777 4.320 -0.000 0.000 0.252 145 K C 0.878 177.474 176.600 -0.007 0.000 0.936 145 K CA -0.326 55.946 56.287 -0.024 0.000 0.810 145 K CB 1.843 34.313 32.500 -0.050 0.000 1.143 145 K HN 0.119 nan 8.250 nan 0.000 0.427 146 S N -0.015 115.687 115.700 0.003 0.000 2.461 146 S HA -0.036 4.433 4.470 -0.000 0.000 0.228 146 S C 0.800 175.405 174.600 0.009 0.000 1.005 146 S CA 0.131 58.339 58.200 0.014 0.000 0.942 146 S CB 0.194 63.404 63.200 0.018 0.000 0.776 146 S HN 0.352 nan 8.310 nan 0.000 0.514 147 S N -0.033 115.665 115.700 -0.002 0.000 2.594 147 S HA 0.623 5.092 4.470 -0.000 0.000 0.296 147 S C 0.282 174.870 174.600 -0.020 0.000 1.124 147 S CA 0.145 58.342 58.200 -0.005 0.000 1.011 147 S CB 0.663 63.861 63.200 -0.003 0.000 1.016 147 S HN 1.369 nan 8.310 nan 0.000 0.485 148 G N 2.925 111.711 108.800 -0.022 0.000 2.645 148 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.239 148 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.239 148 G C -0.173 174.681 174.900 -0.077 0.000 1.331 148 G CA 0.066 45.140 45.100 -0.042 0.000 0.890 148 G HN 2.009 nan 8.290 nan 0.000 0.572 149 T N -3.834 110.640 114.554 -0.133 0.000 2.993 149 T HA 0.742 5.092 4.350 -0.000 0.000 0.312 149 T C -0.618 173.880 174.700 -0.337 0.000 1.115 149 T CA 0.580 62.517 62.100 -0.272 0.000 1.027 149 T CB 1.896 70.564 68.868 -0.334 0.000 1.116 149 T HN 2.160 nan 8.240 nan 0.000 0.464 150 S N 1.911 117.360 115.700 -0.420 0.000 2.668 150 S HA 0.607 5.076 4.470 -0.000 0.000 0.277 150 S C -1.921 172.477 174.600 -0.338 0.000 1.170 150 S CA -0.717 57.285 58.200 -0.331 0.000 0.994 150 S CB 0.553 63.669 63.200 -0.140 0.000 1.051 150 S HN 0.618 nan 8.310 nan 0.000 0.484 151 Y N 4.573 124.885 120.300 0.021 0.000 2.331 151 Y HA 0.500 5.050 4.550 -0.000 0.000 0.338 151 Y C -1.738 174.187 175.900 0.041 0.000 0.992 151 Y CA -2.213 55.903 58.100 0.026 0.000 1.121 151 Y CB 0.649 39.115 38.460 0.011 0.000 1.184 151 Y HN 0.477 nan 8.280 nan 0.000 0.469 152 P HA 0.147 nan 4.420 nan 0.000 0.277 152 P C -0.182 177.236 177.300 0.198 0.000 1.240 152 P CA -0.231 62.965 63.100 0.161 0.000 0.798 152 P CB 1.765 33.545 31.700 0.133 0.000 0.979 153 D N -0.058 120.433 120.400 0.153 0.000 2.097 153 D HA -0.059 4.581 4.640 -0.000 0.000 0.197 153 D C 0.895 177.350 176.300 0.259 0.000 0.984 153 D CA 1.295 55.386 54.000 0.152 0.000 0.826 153 D CB -0.195 40.666 40.800 0.102 0.000 0.973 153 D HN 0.313 nan 8.370 nan 0.000 0.460 154 V N -0.760 119.297 119.914 0.238 0.000 2.834 154 V HA 0.413 4.533 4.120 -0.000 0.000 0.313 154 V C 0.083 176.253 176.094 0.127 0.000 1.060 154 V CA -1.294 61.156 62.300 0.249 0.000 0.989 154 V CB 1.650 33.548 31.823 0.125 0.000 1.041 154 V HN -0.071 nan 8.190 nan 0.000 0.459 155 L N 3.320 124.512 121.223 -0.051 0.000 2.453 155 L HA 0.389 4.729 4.340 -0.000 0.000 0.272 155 L C 0.196 176.834 176.870 -0.385 0.000 1.182 155 L CA 0.739 55.214 54.840 -0.608 0.000 0.858 155 L CB -0.091 41.574 42.059 -0.657 0.000 1.120 155 L HN 0.768 nan 8.230 nan 0.000 0.474 156 K N 4.040 124.186 120.400 -0.424 0.000 2.208 156 K HA 0.544 4.863 4.320 -0.000 0.000 0.247 156 K C -1.142 175.220 176.600 -0.397 0.000 0.953 156 K CA -0.451 55.640 56.287 -0.326 0.000 0.837 156 K CB 1.736 34.113 32.500 -0.205 0.000 1.131 156 K HN 0.586 nan 8.250 nan 0.000 0.431 157 c N 1.673 119.946 118.600 -0.545 0.000 2.634 157 c HA 0.666 5.236 4.570 -0.000 0.000 0.313 157 c C -0.919 172.842 174.090 -0.547 0.000 1.198 157 c CA -0.828 55.146 56.329 -0.592 0.000 1.605 157 c CB 1.295 43.336 42.510 -0.782 0.000 2.196 157 c HN 0.760 nan 8.230 nan 0.000 0.486 158 L N 2.600 123.697 121.223 -0.211 0.000 2.436 158 L HA 0.625 4.965 4.340 -0.000 0.000 0.268 158 L C -1.014 175.921 176.870 0.108 0.000 0.974 158 L CA -0.242 54.599 54.840 0.000 0.000 0.826 158 L CB 1.185 43.271 42.059 0.045 0.000 1.291 158 L HN 0.493 nan 8.230 nan 0.000 0.406 159 K N 3.746 124.281 120.400 0.225 0.000 2.258 159 K HA 0.845 5.164 4.320 -0.000 0.000 0.284 159 K C -0.744 175.996 176.600 0.233 0.000 1.051 159 K CA 0.268 56.672 56.287 0.194 0.000 0.923 159 K CB 1.502 34.122 32.500 0.199 0.000 1.046 159 K HN 0.736 nan 8.250 nan 0.000 0.474 160 A N 4.594 127.486 122.820 0.120 0.000 2.520 160 A HA 0.649 4.968 4.320 -0.000 0.000 0.298 160 A C -2.826 174.693 177.584 -0.107 0.000 1.051 160 A CA -1.581 50.457 52.037 0.002 0.000 0.690 160 A CB 1.414 20.409 19.000 -0.007 0.000 1.281 160 A HN 0.487 nan 8.150 nan 0.000 0.402 161 P HA 0.472 nan 4.420 nan 0.000 0.286 161 P C -0.371 176.862 177.300 -0.113 0.000 1.261 161 P CA -0.303 62.710 63.100 -0.145 0.000 0.821 161 P CB 0.720 32.325 31.700 -0.157 0.000 1.013 162 I N 2.248 122.782 120.570 -0.059 0.000 2.752 162 I HA -0.038 4.132 4.170 -0.000 0.000 0.289 162 I C 0.928 177.041 176.117 -0.007 0.000 1.197 162 I CA 0.380 61.678 61.300 -0.002 0.000 1.432 162 I CB -0.250 37.685 38.000 -0.107 0.000 1.359 162 I HN 0.130 nan 8.210 nan 0.000 0.571 163 L N 5.505 126.759 121.223 0.052 0.000 2.375 163 L HA 0.332 4.671 4.340 -0.000 0.000 0.268 163 L C 0.629 177.525 176.870 0.044 0.000 1.058 163 L CA -0.663 54.195 54.840 0.031 0.000 0.803 163 L CB 1.513 43.597 42.059 0.041 0.000 1.212 163 L HN 0.700 nan 8.230 nan 0.000 0.451 164 S N -0.535 115.180 115.700 0.025 0.000 2.572 164 S HA 0.028 4.498 4.470 -0.000 0.000 0.279 164 S C 1.015 175.644 174.600 0.048 0.000 1.341 164 S CA -0.465 57.750 58.200 0.025 0.000 1.043 164 S CB 1.218 64.427 63.200 0.014 0.000 0.887 164 S HN 0.668 nan 8.310 nan 0.000 0.516 165 T N 2.776 117.360 114.554 0.049 0.000 2.685 165 T HA -0.191 4.159 4.350 -0.000 0.000 0.268 165 T C 2.231 176.966 174.700 0.059 0.000 1.034 165 T CA 2.174 64.313 62.100 0.064 0.000 1.149 165 T CB -0.884 68.016 68.868 0.053 0.000 0.860 165 T HN 0.959 nan 8.240 nan 0.000 0.449 166 S N 1.746 117.470 115.700 0.041 0.000 2.370 166 S HA -0.155 4.314 4.470 -0.000 0.000 0.226 166 S C 2.331 176.954 174.600 0.037 0.000 1.033 166 S CA 1.651 59.873 58.200 0.036 0.000 1.011 166 S CB -0.753 62.461 63.200 0.024 0.000 0.852 166 S HN 0.654 nan 8.310 nan 0.000 0.457 167 S N 0.315 116.036 115.700 0.035 0.000 2.428 167 S HA -0.059 4.411 4.470 -0.000 0.000 0.230 167 S C 2.085 176.710 174.600 0.041 0.000 1.014 167 S CA 0.660 58.876 58.200 0.027 0.000 0.957 167 S CB -1.181 62.029 63.200 0.017 0.000 0.784 167 S HN 0.670 nan 8.310 nan 0.000 0.499 168 c N 1.985 120.629 118.600 0.074 0.000 2.462 168 c HA 0.096 4.666 4.570 -0.000 0.000 0.278 168 c C 2.717 176.899 174.090 0.154 0.000 1.253 168 c CA 1.239 57.643 56.329 0.125 0.000 1.713 168 c CB -1.180 41.408 42.510 0.131 0.000 2.049 168 c HN 0.669 nan 8.230 nan 0.000 0.477 169 K N 0.366 120.837 120.400 0.118 0.000 2.147 169 K HA -0.123 4.196 4.320 -0.000 0.000 0.205 169 K C 2.351 179.003 176.600 0.086 0.000 1.049 169 K CA 1.503 57.861 56.287 0.120 0.000 0.936 169 K CB -0.276 32.278 32.500 0.091 0.000 0.722 169 K HN 0.514 nan 8.250 nan 0.000 0.446 170 S N 0.481 116.209 115.700 0.046 0.000 2.382 170 S HA -0.124 4.346 4.470 -0.000 0.000 0.228 170 S C 2.009 176.586 174.600 -0.039 0.000 1.027 170 S CA 1.192 59.398 58.200 0.009 0.000 0.991 170 S CB -0.134 63.066 63.200 0.000 0.000 0.823 170 S HN 0.375 nan 8.310 nan 0.000 0.469 171 A N -0.376 122.394 122.820 -0.084 0.000 1.897 171 A HA 0.157 4.476 4.320 -0.000 0.000 0.215 171 A C 0.453 177.765 177.584 -0.453 0.000 1.181 171 A CA 0.864 52.710 52.037 -0.319 0.000 0.620 171 A CB -0.381 18.379 19.000 -0.400 0.000 0.821 171 A HN 0.646 nan 8.150 nan 0.000 0.443 172 Y N 0.205 120.548 120.300 0.071 0.000 2.562 172 Y HA 0.304 4.854 4.550 -0.000 0.000 0.363 172 Y C -2.597 173.373 175.900 0.117 0.000 0.991 172 Y CA -3.285 54.893 58.100 0.130 0.000 1.121 172 Y CB 0.488 39.080 38.460 0.219 0.000 1.159 172 Y HN 0.161 nan 8.280 nan 0.000 0.651 173 P HA 0.104 nan 4.420 nan 0.000 0.267 173 P C 1.021 178.394 177.300 0.123 0.000 1.205 173 P CA 1.191 64.363 63.100 0.119 0.000 0.765 173 P CB 1.290 33.031 31.700 0.070 0.000 0.828 174 G N 3.199 112.061 108.800 0.104 0.000 2.179 174 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.260 174 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.260 174 G C 0.700 175.649 174.900 0.083 0.000 0.977 174 G CA 0.222 45.369 45.100 0.077 0.000 0.641 174 G HN 0.583 nan 8.290 nan 0.000 0.533 175 Q N -0.977 118.910 119.800 0.145 0.000 2.280 175 Q HA 0.329 4.669 4.340 -0.000 0.000 0.244 175 Q C 0.603 176.732 176.000 0.214 0.000 0.847 175 Q CA -0.086 55.808 55.803 0.150 0.000 0.945 175 Q CB 1.073 29.947 28.738 0.225 0.000 1.115 175 Q HN 0.490 nan 8.270 nan 0.000 0.513 176 I N 2.954 123.654 120.570 0.216 0.000 2.325 176 I HA 0.125 4.294 4.170 -0.000 0.000 0.291 176 I C 0.927 177.127 176.117 0.139 0.000 1.019 176 I CA 0.162 61.582 61.300 0.201 0.000 1.302 176 I CB 0.738 38.845 38.000 0.179 0.000 1.401 176 I HN 0.069 nan 8.210 nan 0.000 0.485 177 T N 1.591 116.227 114.554 0.136 0.000 2.849 177 T HA 0.205 4.554 4.350 -0.000 0.000 0.276 177 T C 1.350 176.109 174.700 0.098 0.000 0.971 177 T CA -0.098 62.061 62.100 0.098 0.000 0.949 177 T CB 1.071 69.991 68.868 0.087 0.000 1.093 177 T HN 0.591 nan 8.240 nan 0.000 0.545 178 S N 0.322 116.065 115.700 0.070 0.000 2.465 178 S HA -0.104 4.365 4.470 -0.000 0.000 0.241 178 S C 1.065 175.709 174.600 0.073 0.000 1.000 178 S CA 0.637 58.872 58.200 0.058 0.000 0.964 178 S CB -0.677 62.537 63.200 0.022 0.000 0.763 178 S HN 0.714 nan 8.310 nan 0.000 0.512 179 N N 0.702 119.464 118.700 0.102 0.000 2.238 179 N HA 0.400 5.140 4.740 -0.000 0.000 0.222 179 N C -0.616 175.026 175.510 0.220 0.000 1.133 179 N CA 0.170 53.308 53.050 0.148 0.000 0.854 179 N CB 0.422 39.014 38.487 0.176 0.000 1.041 179 N HN 0.528 nan 8.380 nan 0.000 0.510 180 M N 0.457 120.177 119.600 0.201 0.000 2.530 180 M HA 0.454 4.934 4.480 -0.000 0.000 0.307 180 M C -1.120 175.335 176.300 0.258 0.000 1.161 180 M CA -1.022 54.386 55.300 0.180 0.000 0.903 180 M CB 2.385 35.065 32.600 0.132 0.000 1.711 180 M HN -0.039 nan 8.290 nan 0.000 0.451 181 F N -0.516 119.481 119.950 0.079 0.000 2.629 181 F HA 0.871 5.397 4.527 -0.001 0.000 0.316 181 F C -1.430 174.423 175.800 0.089 0.000 1.081 181 F CA -1.291 56.750 58.000 0.068 0.000 0.954 181 F CB 0.877 39.912 39.000 0.059 0.000 1.337 181 F HN 0.476 nan 8.300 nan 0.000 0.474 182 c N 2.040 120.779 118.600 0.232 0.000 2.376 182 c HA 0.926 5.495 4.570 -0.000 0.000 0.335 182 c C -0.038 174.222 174.090 0.283 0.000 1.229 182 c CA -0.201 56.215 56.329 0.146 0.000 1.867 182 c CB 0.473 43.042 42.510 0.099 0.000 2.319 182 c HN 1.040 nan 8.230 nan 0.000 0.515 183 A N 2.453 125.417 122.820 0.240 0.000 2.530 183 A HA 0.642 4.962 4.320 -0.000 0.000 0.279 183 A C -1.466 176.163 177.584 0.074 0.000 1.109 183 A CA -0.368 51.739 52.037 0.117 0.000 0.763 183 A CB 0.288 19.288 19.000 0.001 0.000 1.257 183 A HN 0.790 nan 8.150 nan 0.000 0.424 184 Y N 2.959 123.293 120.300 0.056 0.000 2.383 184 Y HA 0.288 4.838 4.550 -0.000 0.000 0.344 184 Y C 1.303 177.221 175.900 0.030 0.000 0.986 184 Y CA -0.441 57.682 58.100 0.039 0.000 1.175 184 Y CB 1.074 39.555 38.460 0.035 0.000 1.152 184 Y HN 0.648 nan 8.280 nan 0.000 0.511 185 L N 2.428 123.727 121.223 0.127 0.000 2.275 185 L HA -0.149 4.191 4.340 -0.000 0.000 0.215 185 L C 2.155 179.069 176.870 0.074 0.000 1.119 185 L CA 0.948 55.831 54.840 0.072 0.000 0.790 185 L CB -0.132 41.949 42.059 0.036 0.000 0.919 185 L HN 0.740 nan 8.230 nan 0.000 0.443 186 E N 1.010 121.273 120.200 0.105 0.000 2.358 186 E HA 0.001 4.351 4.350 -0.000 0.000 0.195 186 E C 0.831 177.467 176.600 0.059 0.000 1.010 186 E CA 0.818 57.260 56.400 0.071 0.000 0.856 186 E CB -0.003 29.737 29.700 0.067 0.000 0.795 186 E HN 0.288 nan 8.360 nan 0.000 0.504 187 G N 1.667 110.520 108.800 0.087 0.000 3.436 187 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.685 187 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.685 187 G C -0.781 174.144 174.900 0.041 0.000 1.039 187 G CA -0.256 44.883 45.100 0.065 0.000 0.879 187 G HN 0.186 nan 8.290 nan 0.000 0.478 188 K N 0.487 120.913 120.400 0.043 0.000 6.165 188 K HA 0.006 4.326 4.320 -0.000 0.000 0.850 188 K C -0.768 175.939 176.600 0.178 0.000 2.178 188 K CA 1.167 57.501 56.287 0.078 0.000 1.624 188 K CB -0.368 32.133 32.500 0.002 0.000 2.431 188 K HN 1.069 nan 8.250 nan 0.000 0.245 189 D N 0.424 120.905 120.400 0.135 0.000 2.653 189 D HA 0.292 4.932 4.640 -0.000 0.000 0.258 189 D C -0.730 175.641 176.300 0.118 0.000 1.252 189 D CA 0.133 54.219 54.000 0.144 0.000 0.777 189 D CB 1.494 42.361 40.800 0.112 0.000 1.339 189 D HN 0.306 nan 8.370 nan 0.000 0.422 190 S N -0.110 115.673 115.700 0.139 0.000 2.624 190 S HA 0.672 5.142 4.470 -0.000 0.000 0.263 190 S C 0.192 174.838 174.600 0.076 0.000 1.287 190 S CA -0.410 57.857 58.200 0.112 0.000 0.990 190 S CB 1.212 64.511 63.200 0.164 0.000 0.950 190 S HN 0.686 nan 8.310 nan 0.000 0.561 191 C N -0.249 119.102 119.300 0.084 0.000 3.314 191 C HA 0.506 4.966 4.460 -0.000 0.000 0.344 191 C C -1.411 173.653 174.990 0.123 0.000 1.461 191 C CA -0.551 58.522 59.018 0.092 0.000 1.249 191 C CB 0.974 28.769 27.740 0.091 0.000 1.632 191 C HN 1.009 nan 8.230 nan 0.000 0.452 192 Q N 0.807 120.694 119.800 0.143 0.000 2.263 192 Q HA 0.427 4.767 4.340 -0.000 0.000 0.289 192 Q C 0.962 177.079 176.000 0.195 0.000 1.061 192 Q CA 2.064 57.972 55.803 0.175 0.000 0.927 192 Q CB 0.251 29.100 28.738 0.185 0.000 1.154 192 Q HN 1.495 nan 8.270 nan 0.000 0.378 193 G N 2.545 111.445 108.800 0.166 0.000 2.218 193 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.216 193 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.216 193 G C 0.440 175.464 174.900 0.207 0.000 0.994 193 G CA 0.123 45.300 45.100 0.129 0.000 0.637 193 G HN 0.617 nan 8.290 nan 0.000 0.505 194 D N 0.936 121.443 120.400 0.178 0.000 2.346 194 D HA 0.198 4.838 4.640 -0.000 0.000 0.206 194 D C 1.361 177.752 176.300 0.151 0.000 1.001 194 D CA 0.668 54.767 54.000 0.164 0.000 0.871 194 D CB 0.079 40.953 40.800 0.123 0.000 0.943 194 D HN 0.320 nan 8.370 nan 0.000 0.518 195 S N -0.247 115.550 115.700 0.162 0.000 2.715 195 S HA 0.202 4.672 4.470 -0.000 0.000 0.318 195 S C 1.560 176.183 174.600 0.040 0.000 1.242 195 S CA 1.076 59.361 58.200 0.142 0.000 1.044 195 S CB 0.506 63.853 63.200 0.244 0.000 0.760 195 S HN 0.526 nan 8.310 nan 0.000 0.501 196 G N 2.305 111.116 108.800 0.019 0.000 2.217 196 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.246 196 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.246 196 G C 0.418 175.338 174.900 0.033 0.000 0.990 196 G CA 0.045 45.133 45.100 -0.021 0.000 0.627 196 G HN 1.140 nan 8.290 nan 0.000 0.522 197 G N 0.647 109.490 108.800 0.071 0.000 2.616 197 G HA2 0.635 4.595 3.960 -0.000 0.000 0.268 197 G HA3 0.635 4.595 3.960 -0.000 0.000 0.268 197 G C -2.056 172.913 174.900 0.115 0.000 1.213 197 G CA -0.358 44.797 45.100 0.091 0.000 0.926 197 G HN 0.338 nan 8.290 nan 0.000 0.523 198 P HA 0.353 nan 4.420 nan 0.000 0.286 198 P C -0.898 176.461 177.300 0.098 0.000 1.261 198 P CA -0.424 62.761 63.100 0.142 0.000 0.821 198 P CB 1.974 33.838 31.700 0.275 0.000 1.013 199 V N 3.580 123.531 119.914 0.063 0.000 2.409 199 V HA 0.218 4.338 4.120 -0.000 0.000 0.290 199 V C 0.120 176.227 176.094 0.021 0.000 1.017 199 V CA -0.650 61.648 62.300 -0.003 0.000 0.841 199 V CB 1.874 33.653 31.823 -0.074 0.000 1.003 199 V HN 0.270 nan 8.190 nan 0.000 0.426 200 V N 4.261 124.183 119.914 0.014 0.000 2.417 200 V HA 0.490 4.609 4.120 -0.000 0.000 0.291 200 V C -0.259 175.825 176.094 -0.017 0.000 1.024 200 V CA -0.328 61.962 62.300 -0.018 0.000 0.861 200 V CB 1.649 33.454 31.823 -0.030 0.000 0.985 200 V HN 0.986 nan 8.190 nan 0.000 0.436 201 c N 2.628 121.203 118.600 -0.041 0.000 2.396 201 c HA 0.530 5.100 4.570 -0.000 0.000 0.321 201 c C 0.890 174.954 174.090 -0.044 0.000 1.233 201 c CA -0.870 55.433 56.329 -0.043 0.000 1.440 201 c CB 0.552 43.019 42.510 -0.072 0.000 2.110 201 c HN 1.013 nan 8.230 nan 0.000 0.473 202 S N 1.138 116.821 115.700 -0.028 0.000 3.549 202 S HA -0.128 4.341 4.470 -0.000 0.000 0.366 202 S C 1.223 175.805 174.600 -0.030 0.000 1.012 202 S CA 1.522 59.707 58.200 -0.025 0.000 1.141 202 S CB -1.606 61.575 63.200 -0.031 0.000 0.910 202 S HN 2.537 nan 8.310 nan 0.000 0.471 203 G N -0.602 108.179 108.800 -0.032 0.000 2.168 203 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.257 203 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.257 203 G C 0.026 174.875 174.900 -0.086 0.000 0.997 203 G CA 0.934 46.004 45.100 -0.050 0.000 0.708 203 G HN 0.605 nan 8.290 nan 0.000 0.520 210 Q N 2.148 121.963 119.800 0.024 0.000 2.396 210 Q HA 0.494 4.834 4.340 -0.000 0.000 0.209 210 Q C 0.615 176.759 176.000 0.240 0.000 0.906 210 Q CA 0.814 56.647 55.803 0.051 0.000 0.927 210 Q CB 1.695 30.389 28.738 -0.074 0.000 1.069 210 Q HN 0.748 nan 8.270 nan 0.000 0.523 211 G N 0.279 109.236 108.800 0.261 0.000 2.690 211 G HA2 0.634 4.594 3.960 -0.000 0.000 0.293 211 G HA3 0.634 4.594 3.960 -0.000 0.000 0.293 211 G C -1.380 173.636 174.900 0.193 0.000 1.399 211 G CA -0.611 44.702 45.100 0.355 0.000 0.890 211 G HN 0.016 nan 8.290 nan 0.000 0.485 212 I N 1.095 121.779 120.570 0.189 0.000 2.436 212 I HA 0.256 4.425 4.170 -0.000 0.000 0.289 212 I C 0.219 176.469 176.117 0.221 0.000 1.010 212 I CA -1.095 60.300 61.300 0.159 0.000 1.098 212 I CB 2.192 40.249 38.000 0.095 0.000 1.266 212 I HN 0.154 nan 8.210 nan 0.000 0.434 213 V N 5.161 125.224 119.914 0.249 0.000 2.584 213 V HA -0.077 4.043 4.120 -0.000 0.000 0.303 213 V C 0.844 176.981 176.094 0.071 0.000 1.035 213 V CA 0.894 63.295 62.300 0.168 0.000 1.172 213 V CB 0.663 32.588 31.823 0.170 0.000 0.896 213 V HN 0.998 nan 8.190 nan 0.000 0.486 214 S N 4.768 120.421 115.700 -0.078 0.000 3.597 214 S HA 0.387 4.857 4.470 -0.000 0.000 0.206 214 S C -0.239 174.447 174.600 0.143 0.000 0.948 214 S CA 0.073 58.357 58.200 0.139 0.000 0.863 214 S CB 0.645 63.938 63.200 0.155 0.000 1.015 214 S HN 0.903 nan 8.310 nan 0.000 0.616 215 W N 0.310 121.446 121.300 -0.272 0.000 3.005 215 W HA 0.639 5.299 4.660 -0.000 0.000 0.343 215 W C -0.681 175.660 176.519 -0.297 0.000 1.243 215 W CA -0.536 56.656 57.345 -0.256 0.000 1.186 215 W CB 0.406 29.715 29.460 -0.251 0.000 1.453 215 W HN 0.631 nan 8.180 nan 0.000 0.575 216 G N 0.364 109.188 108.800 0.040 0.000 2.523 216 G HA2 0.425 4.384 3.960 -0.000 0.000 0.291 216 G HA3 0.425 4.384 3.960 -0.000 0.000 0.291 216 G C -1.874 173.168 174.900 0.237 0.000 1.450 216 G CA -0.342 44.699 45.100 -0.098 0.000 0.790 216 G HN 0.678 nan 8.290 nan 0.000 0.496 220 C N 0.877 120.218 119.300 0.067 0.000 3.421 220 C HA 0.810 5.270 4.460 -0.000 0.000 0.194 220 C C -0.560 174.465 174.990 0.058 0.000 1.418 220 C CA -0.746 58.309 59.018 0.062 0.000 1.226 220 C CB -0.692 27.084 27.740 0.059 0.000 1.875 220 C HN 0.689 nan 8.230 nan 0.000 0.561 221 Q N 0.051 119.884 119.800 0.055 0.000 2.967 221 Q HA 0.102 4.442 4.340 -0.000 0.000 0.237 221 Q C -1.380 174.641 176.000 0.035 0.000 0.993 221 Q CA -0.345 55.482 55.803 0.041 0.000 0.888 221 Q CB 0.582 29.345 28.738 0.041 0.000 2.137 221 Q HN 0.581 nan 8.270 nan 0.000 0.539 222 K N 1.355 121.768 120.400 0.023 0.000 2.484 222 K HA 0.090 4.410 4.320 -0.000 0.000 0.280 222 K C 0.065 176.660 176.600 -0.008 0.000 1.013 222 K CA 0.634 56.930 56.287 0.015 0.000 1.029 222 K CB -0.057 32.449 32.500 0.010 0.000 0.902 222 K HN 0.679 nan 8.250 nan 0.000 0.481 223 N N 1.517 120.208 118.700 -0.015 0.000 2.782 223 N HA -0.169 4.571 4.740 -0.000 0.000 0.251 223 N C -1.078 174.347 175.510 -0.141 0.000 1.101 223 N CA 0.672 53.685 53.050 -0.061 0.000 0.764 223 N CB -0.252 38.196 38.487 -0.066 0.000 1.122 223 N HN 0.401 nan 8.380 nan 0.000 0.561 224 K N -0.024 120.325 120.400 -0.085 0.000 2.827 224 K HA 0.281 4.601 4.320 -0.000 0.000 0.186 224 K C -2.567 174.080 176.600 0.079 0.000 1.093 224 K CA -1.179 55.052 56.287 -0.094 0.000 0.993 224 K CB 1.500 33.995 32.500 -0.009 0.000 1.199 224 K HN 0.124 nan 8.250 nan 0.000 0.598 225 P HA 0.098 nan 4.420 nan 0.000 0.276 225 P C 0.412 177.737 177.300 0.042 0.000 1.261 225 P CA -0.264 62.895 63.100 0.098 0.000 0.800 225 P CB 0.787 32.539 31.700 0.085 0.000 1.066 226 G N -0.239 108.549 108.800 -0.021 0.000 2.432 226 G HA2 0.347 4.307 3.960 -0.000 0.000 0.239 226 G HA3 0.347 4.307 3.960 -0.000 0.000 0.239 226 G C -0.387 174.136 174.900 -0.627 0.000 1.291 226 G CA -0.249 44.658 45.100 -0.322 0.000 0.863 226 G HN 0.324 nan 8.290 nan 0.000 0.560 227 V N 2.496 121.718 119.914 -1.153 0.000 2.513 227 V HA 0.518 4.637 4.120 -0.000 0.000 0.299 227 V C -0.864 174.480 176.094 -1.250 0.000 1.035 227 V CA -0.643 60.937 62.300 -1.201 0.000 0.889 227 V CB 1.101 31.774 31.823 -1.917 0.000 0.988 227 V HN 0.656 nan 8.190 nan 0.000 0.440 228 Y N 0.571 120.464 120.300 -0.679 0.000 2.477 228 Y HA 0.481 5.030 4.550 -0.001 0.000 0.347 228 Y C 0.677 176.316 175.900 -0.436 0.000 0.981 228 Y CA -0.845 56.877 58.100 -0.630 0.000 1.033 228 Y CB 2.055 39.848 38.460 -1.113 0.000 1.245 228 Y HN 0.558 nan 8.280 nan 0.000 0.455 229 T N 2.659 117.211 114.554 -0.004 0.000 2.901 229 T HA 0.080 4.430 4.350 -0.000 0.000 0.301 229 T C -0.069 174.807 174.700 0.293 0.000 1.012 229 T CA -0.488 61.690 62.100 0.129 0.000 1.135 229 T CB 0.290 69.210 68.868 0.087 0.000 0.936 229 T HN 0.378 nan 8.240 nan 0.000 0.539 230 K N 3.508 124.156 120.400 0.414 0.000 2.231 230 K HA 0.266 4.586 4.320 -0.000 0.000 0.275 230 K C 0.874 177.711 176.600 0.394 0.000 1.105 230 K CA -0.344 56.234 56.287 0.486 0.000 0.931 230 K CB 0.120 32.852 32.500 0.387 0.000 1.296 230 K HN 0.375 nan 8.250 nan 0.000 0.446 231 V N 3.406 123.526 119.914 0.342 0.000 2.490 231 V HA -0.309 3.810 4.120 -0.000 0.000 0.250 231 V C 2.325 178.563 176.094 0.239 0.000 1.061 231 V CA 1.755 64.245 62.300 0.316 0.000 1.064 231 V CB -0.864 31.082 31.823 0.204 0.000 0.670 231 V HN 0.999 nan 8.190 nan 0.000 0.461 232 c N 0.568 119.245 118.600 0.128 0.000 2.410 232 c HA -0.118 4.451 4.570 -0.000 0.000 0.281 232 c C 2.317 176.409 174.090 0.004 0.000 1.318 232 c CA 0.732 57.089 56.329 0.046 0.000 1.776 232 c CB -1.664 40.841 42.510 -0.008 0.000 1.942 232 c HN 0.566 nan 8.230 nan 0.000 0.508 233 N N 0.130 118.796 118.700 -0.057 0.000 2.520 233 N HA -0.014 4.726 4.740 -0.000 0.000 0.185 233 N C 0.646 175.856 175.510 -0.500 0.000 1.068 233 N CA 1.113 53.975 53.050 -0.313 0.000 0.911 233 N CB -0.403 37.791 38.487 -0.488 0.000 0.961 233 N HN 0.775 nan 8.380 nan 0.000 0.446 234 Y N -1.461 118.887 120.300 0.081 0.000 2.588 234 Y HA 0.275 4.824 4.550 -0.001 0.000 0.247 234 Y C 1.682 177.712 175.900 0.217 0.000 1.157 234 Y CA -0.315 57.885 58.100 0.166 0.000 1.215 234 Y CB 0.251 38.813 38.460 0.170 0.000 1.245 234 Y HN -0.207 nan 8.280 nan 0.000 0.534 235 V N -0.828 119.206 119.914 0.200 0.000 2.407 235 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 235 V C 2.412 178.573 176.094 0.112 0.000 1.055 235 V CA 2.366 64.745 62.300 0.131 0.000 1.049 235 V CB -0.507 31.354 31.823 0.064 0.000 0.662 235 V HN 0.448 nan 8.190 nan 0.000 0.455 236 S N -1.433 114.342 115.700 0.125 0.000 2.355 236 S HA -0.261 4.209 4.470 -0.000 0.000 0.222 236 S C 1.656 176.340 174.600 0.141 0.000 1.031 236 S CA 1.881 60.141 58.200 0.101 0.000 0.993 236 S CB -0.452 62.804 63.200 0.093 0.000 0.859 236 S HN 0.736 nan 8.310 nan 0.000 0.453 237 W N 1.884 123.233 121.300 0.082 0.000 2.358 237 W HA -0.055 4.605 4.660 -0.001 0.000 0.303 237 W C 1.749 178.293 176.519 0.040 0.000 1.208 237 W CA 1.496 58.906 57.345 0.109 0.000 1.274 237 W CB -0.538 29.094 29.460 0.288 0.000 1.138 237 W HN 0.308 nan 8.180 nan 0.000 0.515 238 I N 0.766 121.347 120.570 0.017 0.000 2.163 238 I HA -0.359 3.810 4.170 -0.000 0.000 0.243 238 I C 2.409 178.293 176.117 -0.390 0.000 1.085 238 I CA 1.848 62.974 61.300 -0.290 0.000 1.347 238 I CB -0.647 37.331 38.000 -0.037 0.000 1.044 238 I HN -0.078 nan 8.210 nan 0.000 0.408 239 K N 0.119 120.389 120.400 -0.217 0.000 2.097 239 K HA -0.192 4.128 4.320 -0.000 0.000 0.206 239 K C 2.193 178.636 176.600 -0.262 0.000 1.049 239 K CA 1.129 57.285 56.287 -0.219 0.000 0.933 239 K CB -0.041 32.392 32.500 -0.111 0.000 0.717 239 K HN 0.255 nan 8.250 nan 0.000 0.442 240 Q N -0.179 119.476 119.800 -0.243 0.000 2.187 240 Q HA -0.036 4.304 4.340 -0.000 0.000 0.199 240 Q C 2.074 177.883 176.000 -0.320 0.000 0.957 240 Q CA 1.290 56.964 55.803 -0.214 0.000 0.857 240 Q CB -0.606 28.058 28.738 -0.123 0.000 0.929 240 Q HN 0.250 nan 8.270 nan 0.000 0.453 241 T N 1.734 115.964 114.554 -0.541 0.000 2.720 241 T HA -0.071 4.279 4.350 -0.000 0.000 0.268 241 T C 1.993 176.312 174.700 -0.635 0.000 1.037 241 T CA 0.979 62.705 62.100 -0.624 0.000 1.144 241 T CB -0.191 68.054 68.868 -1.038 0.000 0.864 241 T HN 0.174 nan 8.240 nan 0.000 0.444 242 I N 1.100 121.173 120.570 -0.828 0.000 2.202 242 I HA -0.158 4.012 4.170 -0.000 0.000 0.242 242 I C 2.912 178.822 176.117 -0.345 0.000 1.091 242 I CA 1.029 61.748 61.300 -0.968 0.000 1.368 242 I CB -0.464 36.958 38.000 -0.964 0.000 1.058 242 I HN 0.191 nan 8.210 nan 0.000 0.410 243 A N 0.608 123.269 122.820 -0.265 0.000 1.908 243 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 243 A C 2.339 179.882 177.584 -0.068 0.000 1.181 243 A CA 2.414 54.376 52.037 -0.124 0.000 0.627 243 A CB -0.807 18.124 19.000 -0.116 0.000 0.818 243 A HN 0.535 nan 8.150 nan 0.000 0.445 244 S N -1.276 114.370 115.700 -0.091 0.000 2.575 244 S HA 0.172 4.642 4.470 -0.000 0.000 0.215 244 S C 0.525 175.133 174.600 0.014 0.000 0.966 244 S CA -0.379 57.798 58.200 -0.039 0.000 0.911 244 S CB -0.177 62.990 63.200 -0.055 0.000 0.780 244 S HN 0.537 nan 8.310 nan 0.000 0.514 245 N N 0.000 118.739 118.700 0.065 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.162 53.050 0.187 0.000 0.885 245 N CB 0.000 38.672 38.487 0.308 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667