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 2iln_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLGEXDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD 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 0.000 176.106 176.117 -0.018 0.000 1.063 16 I CA 0.000 61.293 61.300 -0.012 0.000 1.566 16 I CB 0.000 37.956 38.000 -0.073 0.000 1.214 17 V N 4.107 124.025 119.914 0.005 0.000 2.439 17 V HA 0.718 4.837 4.120 -0.001 0.000 0.282 17 V C 1.206 177.308 176.094 0.014 0.000 1.039 17 V CA 0.606 62.907 62.300 0.002 0.000 0.913 17 V CB 1.185 33.014 31.823 0.011 0.000 0.983 17 V HN 1.161 nan 8.190 nan 0.000 0.460 18 G N 3.367 112.169 108.800 0.004 0.000 2.159 18 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.256 18 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.256 18 G C 0.519 175.438 174.900 0.031 0.000 0.977 18 G CA 0.166 45.272 45.100 0.009 0.000 0.652 18 G HN 1.299 nan 8.290 nan 0.000 0.531 19 G N -0.634 108.177 108.800 0.017 0.000 2.543 19 G HA2 0.799 4.758 3.960 -0.001 0.000 0.267 19 G HA3 0.799 4.758 3.960 -0.001 0.000 0.267 19 G C -0.253 174.694 174.900 0.079 0.000 1.406 19 G CA -0.328 44.781 45.100 0.015 0.000 1.048 19 G HN 1.325 nan 8.290 nan 0.000 0.548 20 Y N -3.503 116.781 120.300 -0.027 0.000 2.609 20 Y HA 0.666 5.215 4.550 -0.001 0.000 0.342 20 Y C -0.117 175.759 175.900 -0.040 0.000 1.058 20 Y CA -1.336 56.747 58.100 -0.029 0.000 1.055 20 Y CB 0.737 39.182 38.460 -0.024 0.000 1.292 20 Y HN 0.385 nan 8.280 nan 0.000 0.476 21 T N 1.871 116.467 114.554 0.071 0.000 2.751 21 T HA 0.052 4.402 4.350 -0.001 0.000 0.290 21 T C 0.831 175.559 174.700 0.046 0.000 0.919 21 T CA -0.171 61.928 62.100 -0.002 0.000 1.136 21 T CB -0.026 68.866 68.868 0.041 0.000 0.875 21 T HN 0.918 nan 8.240 nan 0.000 0.532 22 c N 2.946 121.473 118.600 -0.121 0.000 2.413 22 c HA 0.261 4.830 4.570 -0.001 0.000 0.277 22 c C 1.734 175.845 174.090 0.035 0.000 1.265 22 c CA 0.504 56.791 56.329 -0.070 0.000 1.752 22 c CB -1.694 40.703 42.510 -0.189 0.000 1.998 22 c HN 1.247 nan 8.230 nan 0.000 0.489 23 G N -0.741 108.066 108.800 0.011 0.000 2.784 23 G HA2 0.375 4.335 3.960 -0.001 0.000 0.686 23 G HA3 0.375 4.335 3.960 -0.001 0.000 0.686 23 G C -0.432 174.469 174.900 0.003 0.000 1.156 23 G CA -0.474 44.638 45.100 0.021 0.000 0.757 23 G HN 1.113 nan 8.290 nan 0.000 0.642 24 A N 2.152 124.982 122.820 0.017 0.000 2.545 24 A HA 0.504 4.824 4.320 -0.001 0.000 0.253 24 A C 1.524 179.114 177.584 0.009 0.000 1.074 24 A CA 1.138 53.189 52.037 0.023 0.000 0.760 24 A CB -0.236 18.784 19.000 0.032 0.000 1.005 24 A HN 2.019 nan 8.150 nan 0.000 0.506 25 N N 0.843 119.545 118.700 0.002 0.000 2.828 25 N HA -0.212 4.527 4.740 -0.001 0.000 0.248 25 N C 1.001 176.486 175.510 -0.041 0.000 1.044 25 N CA 1.754 54.796 53.050 -0.013 0.000 0.851 25 N CB -1.914 36.577 38.487 0.007 0.000 1.136 25 N HN 1.063 nan 8.380 nan 0.000 0.572 26 T N -3.148 111.376 114.554 -0.050 0.000 3.035 26 T HA 0.124 4.474 4.350 -0.001 0.000 0.268 26 T C 0.951 175.582 174.700 -0.115 0.000 1.109 26 T CA 0.843 62.913 62.100 -0.049 0.000 1.119 26 T CB 0.188 69.045 68.868 -0.018 0.000 0.900 26 T HN 0.070 nan 8.240 nan 0.000 0.503 27 V N 3.622 123.403 119.914 -0.221 0.000 2.233 27 V HA 0.290 4.410 4.120 -0.001 0.000 0.261 27 V C -1.653 174.100 176.094 -0.569 0.000 1.076 27 V CA -1.583 60.418 62.300 -0.498 0.000 1.001 27 V CB 0.998 32.513 31.823 -0.512 0.000 1.206 27 V HN 0.232 nan 8.190 nan 0.000 0.468 28 P HA -0.099 nan 4.420 nan 0.000 0.233 28 P C 1.092 178.342 177.300 -0.082 0.000 1.167 28 P CA 0.911 63.926 63.100 -0.142 0.000 0.770 28 P CB 0.055 31.744 31.700 -0.018 0.000 0.837 29 Y N -0.961 119.365 120.300 0.044 0.000 2.523 29 Y HA 0.291 4.840 4.550 -0.001 0.000 0.279 29 Y C 1.175 177.114 175.900 0.064 0.000 1.139 29 Y CA -0.974 57.158 58.100 0.052 0.000 1.296 29 Y CB -1.505 36.980 38.460 0.043 0.000 1.045 29 Y HN -0.138 nan 8.280 nan 0.000 0.538 30 Q N 2.822 122.537 119.800 -0.142 0.000 2.286 30 Q HA 0.363 4.702 4.340 -0.001 0.000 0.267 30 Q C -0.469 175.631 176.000 0.166 0.000 1.028 30 Q CA -0.367 55.441 55.803 0.008 0.000 0.901 30 Q CB 0.976 29.596 28.738 -0.196 0.000 1.183 30 Q HN 0.367 nan 8.270 nan 0.000 0.392 31 V N 1.500 121.546 119.914 0.220 0.000 2.815 31 V HA 0.828 4.947 4.120 -0.001 0.000 0.314 31 V C -0.632 175.631 176.094 0.282 0.000 1.064 31 V CA -0.624 61.808 62.300 0.220 0.000 0.952 31 V CB 2.037 33.935 31.823 0.125 0.000 1.020 31 V HN 0.740 nan 8.190 nan 0.000 0.439 32 S N 3.873 119.660 115.700 0.145 0.000 2.475 32 S HA 0.720 5.189 4.470 -0.001 0.000 0.298 32 S C -0.710 173.795 174.600 -0.157 0.000 1.119 32 S CA -0.783 57.439 58.200 0.037 0.000 1.085 32 S CB 0.736 63.754 63.200 -0.303 0.000 1.028 32 S HN 0.808 nan 8.310 nan 0.000 0.489 33 L N 5.117 126.118 121.223 -0.369 0.000 2.282 33 L HA 0.552 4.892 4.340 -0.001 0.000 0.288 33 L C 0.542 176.979 176.870 -0.722 0.000 1.033 33 L CA -0.690 53.785 54.840 -0.607 0.000 0.807 33 L CB 1.178 42.668 42.059 -0.948 0.000 1.209 33 L HN 0.677 nan 8.230 nan 0.000 0.423 38 G N 0.604 109.269 108.800 -0.225 0.000 2.316 38 G HA2 -0.019 3.941 3.960 -0.001 0.000 0.203 38 G HA3 -0.019 3.941 3.960 -0.001 0.000 0.203 38 G C -0.281 174.669 174.900 0.083 0.000 0.999 38 G CA 0.457 45.532 45.100 -0.040 0.000 0.649 38 G HN 1.681 nan 8.290 nan 0.000 0.489 39 Y N -1.455 118.834 120.300 -0.017 0.000 2.624 39 Y HA 0.750 5.299 4.550 -0.001 0.000 0.334 39 Y C -0.370 175.546 175.900 0.027 0.000 1.155 39 Y CA -1.623 56.470 58.100 -0.012 0.000 1.046 39 Y CB 0.224 38.676 38.460 -0.012 0.000 1.316 39 Y HN 0.366 nan 8.280 nan 0.000 0.457 40 H N 2.484 121.553 119.070 -0.001 0.000 3.046 40 H HA 0.213 4.769 4.556 -0.001 0.000 0.303 40 H C -0.014 175.371 175.328 0.095 0.000 1.002 40 H CA 0.396 56.380 56.048 -0.106 0.000 1.460 40 H CB 0.410 30.071 29.762 -0.169 0.000 1.493 40 H HN 0.673 nan 8.280 nan 0.000 0.559 41 F N 1.385 121.008 119.950 -0.544 0.000 2.711 41 F HA 0.416 4.942 4.527 -0.001 0.000 0.296 41 F C -0.206 175.393 175.800 -0.335 0.000 1.096 41 F CA -0.663 57.168 58.000 -0.282 0.000 1.280 41 F CB 0.067 38.958 39.000 -0.181 0.000 1.060 41 F HN 0.440 nan 8.300 nan 0.000 0.608 42 c N 0.368 118.311 118.600 -1.095 0.000 3.321 42 c HA 0.782 5.351 4.570 -0.001 0.000 0.329 42 c C 0.674 174.489 174.090 -0.459 0.000 1.394 42 c CA -0.500 55.494 56.329 -0.559 0.000 1.291 42 c CB 1.183 43.461 42.510 -0.386 0.000 1.606 42 c HN 0.685 nan 8.230 nan 0.000 0.463 43 G N -0.372 108.394 108.800 -0.057 0.000 2.642 43 G HA2 0.824 4.784 3.960 -0.001 0.000 0.291 43 G HA3 0.824 4.784 3.960 -0.001 0.000 0.291 43 G C -0.322 174.588 174.900 0.017 0.000 1.345 43 G CA 0.155 45.313 45.100 0.096 0.000 1.043 43 G HN 1.449 nan 8.290 nan 0.000 0.528 44 G N -1.991 106.861 108.800 0.087 0.000 2.506 44 G HA2 0.524 4.483 3.960 -0.001 0.000 0.292 44 G HA3 0.524 4.483 3.960 -0.001 0.000 0.292 44 G C -1.410 173.573 174.900 0.138 0.000 1.425 44 G CA -0.287 44.862 45.100 0.082 0.000 0.788 44 G HN 0.934 nan 8.290 nan 0.000 0.490 45 S N -0.507 115.279 115.700 0.143 0.000 2.594 45 S HA 0.509 4.978 4.470 -0.001 0.000 0.296 45 S C -0.773 173.927 174.600 0.165 0.000 1.124 45 S CA -0.514 57.800 58.200 0.190 0.000 1.011 45 S CB 1.748 65.042 63.200 0.156 0.000 1.016 45 S HN 0.789 nan 8.310 nan 0.000 0.485 46 L N 4.711 126.049 121.223 0.192 0.000 2.361 46 L HA 0.419 4.758 4.340 -0.001 0.000 0.278 46 L C 0.509 177.464 176.870 0.142 0.000 1.113 46 L CA 0.312 55.250 54.840 0.163 0.000 0.849 46 L CB 0.037 42.191 42.059 0.159 0.000 1.155 46 L HN 0.823 nan 8.230 nan 0.000 0.452 47 I N 1.738 122.388 120.570 0.132 0.000 4.139 47 I HA 0.342 4.511 4.170 -0.001 0.000 0.320 47 I C 0.411 176.586 176.117 0.096 0.000 1.290 47 I CA -0.109 61.246 61.300 0.093 0.000 1.253 47 I CB -0.163 37.879 38.000 0.070 0.000 1.122 47 I HN 0.684 nan 8.210 nan 0.000 0.421 48 N N 0.476 119.262 118.700 0.144 0.000 3.243 48 N HA 0.109 4.848 4.740 -0.001 0.000 0.280 48 N C 0.312 175.906 175.510 0.140 0.000 1.545 48 N CA 0.086 53.218 53.050 0.136 0.000 0.854 48 N CB 1.024 39.596 38.487 0.141 0.000 1.612 48 N HN -0.031 nan 8.380 nan 0.000 0.577 49 S N -1.193 114.575 115.700 0.112 0.000 2.500 49 S HA -0.125 4.344 4.470 -0.001 0.000 0.239 49 S C 0.933 175.563 174.600 0.051 0.000 0.989 49 S CA 0.969 59.215 58.200 0.076 0.000 0.951 49 S CB -0.396 62.838 63.200 0.057 0.000 0.759 49 S HN 0.619 nan 8.310 nan 0.000 0.523 50 Q N -1.300 118.545 119.800 0.075 0.000 2.164 50 Q HA 0.275 4.614 4.340 -0.001 0.000 0.226 50 Q C -1.240 174.586 176.000 -0.290 0.000 0.813 50 Q CA -0.167 55.574 55.803 -0.103 0.000 0.978 50 Q CB 0.726 29.385 28.738 -0.133 0.000 1.149 50 Q HN 0.633 nan 8.270 nan 0.000 0.489 51 W N 0.323 121.627 121.300 0.008 0.000 2.998 51 W HA 0.535 5.194 4.660 -0.001 0.000 0.335 51 W C -0.887 175.643 176.519 0.018 0.000 1.110 51 W CA -0.606 56.741 57.345 0.003 0.000 1.230 51 W CB 1.448 30.897 29.460 -0.019 0.000 1.405 51 W HN -0.357 nan 8.180 nan 0.000 0.493 52 V N 3.468 123.538 119.914 0.260 0.000 2.555 52 V HA 0.513 4.632 4.120 -0.001 0.000 0.302 52 V C -0.534 175.673 176.094 0.189 0.000 1.038 52 V CA -1.113 61.295 62.300 0.180 0.000 0.887 52 V CB 1.899 33.787 31.823 0.108 0.000 0.991 52 V HN 0.288 nan 8.190 nan 0.000 0.434 53 V N 3.927 123.932 119.914 0.152 0.000 2.407 53 V HA 0.630 4.750 4.120 -0.001 0.000 0.278 53 V C 0.274 176.430 176.094 0.103 0.000 1.037 53 V CA 0.291 62.673 62.300 0.136 0.000 0.900 53 V CB 1.446 33.343 31.823 0.122 0.000 0.983 53 V HN 0.951 nan 8.190 nan 0.000 0.459 54 S N 2.868 118.619 115.700 0.085 0.000 2.911 54 S HA 0.886 5.356 4.470 -0.001 0.000 0.319 54 S C -0.420 174.169 174.600 -0.018 0.000 1.154 54 S CA 0.033 58.251 58.200 0.029 0.000 0.857 54 S CB 1.757 64.961 63.200 0.006 0.000 1.279 54 S HN 1.031 nan 8.310 nan 0.000 0.593 55 A N 0.490 123.246 122.820 -0.107 0.000 2.310 55 A HA 0.730 5.049 4.320 -0.001 0.000 0.299 55 A C 1.057 178.471 177.584 -0.283 0.000 1.147 55 A CA 0.149 52.059 52.037 -0.210 0.000 0.818 55 A CB 0.443 19.218 19.000 -0.376 0.000 1.096 55 A HN 1.213 nan 8.150 nan 0.000 0.495 56 A N 0.955 123.552 122.820 -0.372 0.000 2.015 56 A HA -0.125 4.195 4.320 -0.001 0.000 0.219 56 A C 1.697 178.978 177.584 -0.505 0.000 1.163 56 A CA 1.664 53.365 52.037 -0.560 0.000 0.646 56 A CB -0.915 17.410 19.000 -1.124 0.000 0.806 56 A HN 1.056 nan 8.150 nan 0.000 0.448 57 H N -2.332 116.545 119.070 -0.321 0.000 2.547 57 H HA 0.003 4.559 4.556 -0.001 0.000 0.272 57 H C 1.260 176.631 175.328 0.072 0.000 0.989 57 H CA 1.161 57.199 56.048 -0.017 0.000 1.214 57 H CB -0.612 29.216 29.762 0.110 0.000 1.389 57 H HN 0.394 nan 8.280 nan 0.000 0.577 58 c N 1.354 119.794 118.600 -0.266 0.000 2.576 58 c HA 0.048 4.617 4.570 -0.001 0.000 0.267 58 c C 0.825 174.982 174.090 0.111 0.000 1.364 58 c CA -0.689 55.640 56.329 -0.000 0.000 1.723 58 c CB -2.422 40.067 42.510 -0.036 0.000 1.778 58 c HN 0.543 nan 8.230 nan 0.000 0.572 59 Y N 2.984 123.270 120.300 -0.023 0.000 2.717 59 Y HA 0.284 4.833 4.550 -0.001 0.000 0.330 59 Y C 0.328 176.194 175.900 -0.056 0.000 1.217 59 Y CA 0.842 58.934 58.100 -0.015 0.000 1.506 59 Y CB 0.051 38.501 38.460 -0.017 0.000 1.268 59 Y HN 0.252 nan 8.280 nan 0.000 0.561 60 K N 3.468 123.147 120.400 -1.202 0.000 2.568 60 K HA 0.385 4.704 4.320 -0.001 0.000 0.273 60 K C -1.224 174.814 176.600 -0.937 0.000 0.951 60 K CA -0.641 55.028 56.287 -1.031 0.000 0.854 60 K CB 1.467 33.481 32.500 -0.810 0.000 1.424 60 K HN 0.733 nan 8.250 nan 0.000 0.427 61 S N 0.166 115.504 115.700 -0.603 0.000 2.601 61 S HA 0.544 5.014 4.470 -0.001 0.000 0.271 61 S C 0.679 175.144 174.600 -0.225 0.000 1.305 61 S CA 0.321 58.349 58.200 -0.287 0.000 1.022 61 S CB 1.202 64.319 63.200 -0.139 0.000 0.940 61 S HN 1.073 nan 8.310 nan 0.000 0.525 62 G N 1.206 109.925 108.800 -0.134 0.000 2.298 62 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.287 62 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.287 62 G C -0.241 174.593 174.900 -0.110 0.000 1.075 62 G CA -0.029 45.005 45.100 -0.110 0.000 0.960 62 G HN 0.809 nan 8.290 nan 0.000 0.502 63 I N -0.030 120.493 120.570 -0.077 0.000 2.396 63 I HA 0.335 4.505 4.170 -0.001 0.000 0.292 63 I C 0.636 176.726 176.117 -0.045 0.000 0.999 63 I CA -0.315 60.973 61.300 -0.020 0.000 1.310 63 I CB 1.623 39.648 38.000 0.042 0.000 1.404 63 I HN 0.308 nan 8.210 nan 0.000 0.496 64 Q N 5.583 125.341 119.800 -0.070 0.000 2.322 64 Q HA 0.451 4.790 4.340 -0.001 0.000 0.265 64 Q C -1.455 174.467 176.000 -0.130 0.000 0.985 64 Q CA -0.706 55.035 55.803 -0.103 0.000 0.849 64 Q CB 2.129 30.777 28.738 -0.150 0.000 1.274 64 Q HN 0.474 nan 8.270 nan 0.000 0.449 65 V N 4.696 124.559 119.914 -0.086 0.000 2.546 65 V HA 0.384 4.503 4.120 -0.001 0.000 0.284 65 V C -0.053 176.007 176.094 -0.057 0.000 1.050 65 V CA -0.187 62.070 62.300 -0.071 0.000 0.981 65 V CB 1.251 33.060 31.823 -0.023 0.000 0.990 65 V HN 0.729 nan 8.190 nan 0.000 0.474 66 R N 5.007 125.463 120.500 -0.073 0.000 2.409 66 R HA 0.632 4.972 4.340 -0.001 0.000 0.313 66 R C -1.494 174.871 176.300 0.110 0.000 0.953 66 R CA -0.658 55.449 56.100 0.012 0.000 0.849 66 R CB 1.419 31.559 30.300 -0.267 0.000 1.171 66 R HN 0.474 nan 8.270 nan 0.000 0.458 67 L N 0.220 121.554 121.223 0.184 0.000 2.332 67 L HA 0.605 4.945 4.340 -0.001 0.000 0.269 67 L C 1.381 178.336 176.870 0.142 0.000 1.016 67 L CA -0.189 54.738 54.840 0.144 0.000 0.809 67 L CB 1.447 43.571 42.059 0.109 0.000 1.280 67 L HN 0.826 nan 8.230 nan 0.000 0.447 68 G N -0.854 108.014 108.800 0.113 0.000 2.155 68 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.257 68 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.257 68 G C 0.358 175.322 174.900 0.107 0.000 0.983 68 G CA 0.024 45.174 45.100 0.083 0.000 0.676 68 G HN 0.510 nan 8.290 nan 0.000 0.528 72 N N 1.346 120.147 118.700 0.168 0.000 2.405 72 N HA 0.140 4.879 4.740 -0.001 0.000 0.260 72 N C 1.176 176.673 175.510 -0.020 0.000 1.152 72 N CA 0.080 53.190 53.050 0.099 0.000 0.948 72 N CB 0.613 39.140 38.487 0.067 0.000 1.111 72 N HN 0.503 nan 8.380 nan 0.000 0.485 73 I N 0.661 121.115 120.570 -0.193 0.000 3.428 73 I HA 0.072 4.241 4.170 -0.001 0.000 0.286 73 I C 0.564 176.575 176.117 -0.176 0.000 1.287 73 I CA 0.629 61.720 61.300 -0.349 0.000 1.396 73 I CB -0.156 37.354 38.000 -0.817 0.000 1.062 73 I HN 0.302 nan 8.210 nan 0.000 0.471 74 N N 0.172 118.819 118.700 -0.090 0.000 2.280 74 N HA 0.239 4.979 4.740 -0.001 0.000 0.192 74 N C -0.720 174.789 175.510 -0.001 0.000 1.109 74 N CA -0.077 52.951 53.050 -0.037 0.000 0.855 74 N CB 1.081 39.557 38.487 -0.019 0.000 0.974 74 N HN 0.118 nan 8.380 nan 0.000 0.482 75 V N 1.294 121.213 119.914 0.008 0.000 2.623 75 V HA 0.248 4.367 4.120 -0.001 0.000 0.304 75 V C -0.217 175.899 176.094 0.037 0.000 1.054 75 V CA -0.927 61.388 62.300 0.024 0.000 0.882 75 V CB 2.168 34.005 31.823 0.022 0.000 1.002 75 V HN -0.266 nan 8.190 nan 0.000 0.424 76 V N 4.395 124.331 119.914 0.036 0.000 2.415 76 V HA 0.177 4.296 4.120 -0.001 0.000 0.267 76 V C 0.970 177.059 176.094 -0.008 0.000 1.042 76 V CA 0.325 62.631 62.300 0.010 0.000 1.000 76 V CB 0.679 32.489 31.823 -0.022 0.000 1.015 76 V HN 1.026 nan 8.190 nan 0.000 0.478 77 E N 3.389 123.584 120.200 -0.008 0.000 2.498 77 E HA 0.307 4.656 4.350 -0.001 0.000 0.203 77 E C 1.535 178.123 176.600 -0.019 0.000 1.013 77 E CA 0.544 56.941 56.400 -0.004 0.000 0.927 77 E CB 0.789 30.499 29.700 0.016 0.000 1.012 77 E HN 1.033 nan 8.360 nan 0.000 0.482 78 G N 1.574 110.347 108.800 -0.046 0.000 2.179 78 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.220 78 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.220 78 G C 0.586 175.452 174.900 -0.056 0.000 0.990 78 G CA -0.018 45.049 45.100 -0.056 0.000 0.646 78 G HN 0.188 nan 8.290 nan 0.000 0.517 79 N N 0.409 119.080 118.700 -0.048 0.000 2.171 79 N HA 0.183 4.923 4.740 -0.001 0.000 0.212 79 N C 0.153 175.635 175.510 -0.047 0.000 1.184 79 N CA 0.158 53.187 53.050 -0.036 0.000 0.888 79 N CB 0.715 39.198 38.487 -0.007 0.000 1.038 79 N HN 0.519 nan 8.380 nan 0.000 0.517 80 E N 1.102 121.243 120.200 -0.099 0.000 2.390 80 E HA 0.197 4.547 4.350 -0.001 0.000 0.261 80 E C -0.155 176.331 176.600 -0.191 0.000 1.076 80 E CA 0.354 56.679 56.400 -0.125 0.000 0.905 80 E CB 0.847 30.386 29.700 -0.270 0.000 0.984 80 E HN 0.051 nan 8.360 nan 0.000 0.427 81 Q N 1.387 121.147 119.800 -0.066 0.000 2.292 81 Q HA 0.394 4.734 4.340 -0.001 0.000 0.270 81 Q C -1.077 175.047 176.000 0.206 0.000 1.024 81 Q CA -0.250 55.529 55.803 -0.040 0.000 0.768 81 Q CB 1.565 30.311 28.738 0.013 0.000 1.250 81 Q HN 0.488 nan 8.270 nan 0.000 0.447 82 F N 4.005 123.938 119.950 -0.029 0.000 2.388 82 F HA 0.553 5.080 4.527 -0.001 0.000 0.358 82 F C 0.036 175.814 175.800 -0.036 0.000 1.122 82 F CA -0.944 57.034 58.000 -0.037 0.000 1.056 82 F CB 1.018 39.993 39.000 -0.041 0.000 1.155 82 F HN 0.272 nan 8.300 nan 0.000 0.461 83 I N 2.378 123.032 120.570 0.138 0.000 2.499 83 I HA 0.202 4.371 4.170 -0.001 0.000 0.288 83 I C -0.276 175.842 176.117 0.001 0.000 1.048 83 I CA -0.576 60.753 61.300 0.048 0.000 1.062 83 I CB 2.102 40.114 38.000 0.020 0.000 1.238 83 I HN 0.412 nan 8.210 nan 0.000 0.426 84 S N 3.780 119.472 115.700 -0.013 0.000 2.576 84 S HA 0.431 4.901 4.470 -0.001 0.000 0.276 84 S C 0.375 174.943 174.600 -0.054 0.000 1.339 84 S CA -0.636 57.543 58.200 -0.035 0.000 1.039 84 S CB 1.147 64.328 63.200 -0.032 0.000 0.902 84 S HN 0.691 nan 8.310 nan 0.000 0.516 85 A N 2.014 124.800 122.820 -0.056 0.000 2.440 85 A HA 0.398 4.717 4.320 -0.001 0.000 0.251 85 A C 1.257 178.799 177.584 -0.069 0.000 1.089 85 A CA -0.156 51.840 52.037 -0.069 0.000 0.779 85 A CB 0.143 19.118 19.000 -0.041 0.000 1.022 85 A HN 0.915 nan 8.150 nan 0.000 0.492 86 S N 1.443 117.081 115.700 -0.103 0.000 2.475 86 S HA 0.154 4.623 4.470 -0.001 0.000 0.224 86 S C 0.540 175.103 174.600 -0.061 0.000 1.042 86 S CA 0.633 58.782 58.200 -0.085 0.000 0.935 86 S CB -0.198 62.934 63.200 -0.112 0.000 0.801 86 S HN 0.908 nan 8.310 nan 0.000 0.509 87 K N 0.014 120.368 120.400 -0.078 0.000 2.551 87 K HA 0.655 4.975 4.320 -0.001 0.000 0.269 87 K C -1.725 174.892 176.600 0.030 0.000 0.949 87 K CA -0.673 55.607 56.287 -0.011 0.000 0.849 87 K CB 1.758 34.257 32.500 -0.002 0.000 1.411 87 K HN -0.045 nan 8.250 nan 0.000 0.432 88 S N 2.096 117.865 115.700 0.115 0.000 2.502 88 S HA 0.521 4.990 4.470 -0.001 0.000 0.304 88 S C -0.483 174.226 174.600 0.183 0.000 1.097 88 S CA -0.881 57.428 58.200 0.182 0.000 1.045 88 S CB 0.699 64.070 63.200 0.286 0.000 1.019 88 S HN 0.474 nan 8.310 nan 0.000 0.481 89 I N 3.371 124.075 120.570 0.224 0.000 2.428 89 I HA 0.294 4.463 4.170 -0.001 0.000 0.279 89 I C -0.216 176.074 176.117 0.289 0.000 1.040 89 I CA -0.612 60.827 61.300 0.232 0.000 1.171 89 I CB 0.907 39.055 38.000 0.247 0.000 1.312 89 I HN 0.255 nan 8.210 nan 0.000 0.470 90 V N 5.177 125.186 119.914 0.157 0.000 2.715 90 V HA 0.024 4.144 4.120 -0.001 0.000 0.299 90 V C 0.991 177.170 176.094 0.142 0.000 1.054 90 V CA -0.204 62.157 62.300 0.101 0.000 1.077 90 V CB 0.653 32.451 31.823 -0.042 0.000 0.972 90 V HN 0.614 nan 8.190 nan 0.000 0.484 91 H N 7.666 126.679 119.070 -0.096 0.000 3.064 91 H HA 0.006 4.561 4.556 -0.001 0.000 0.329 91 H C -1.406 173.830 175.328 -0.153 0.000 1.020 91 H CA -0.836 54.966 56.048 -0.409 0.000 1.402 91 H CB 1.549 30.935 29.762 -0.626 0.000 1.379 91 H HN 0.424 nan 8.280 nan 0.000 0.594 92 P HA -0.089 nan 4.420 nan 0.000 0.219 92 P C 0.639 177.937 177.300 -0.003 0.000 1.146 92 P CA 1.004 64.002 63.100 -0.169 0.000 0.808 92 P CB 0.375 31.948 31.700 -0.211 0.000 0.779 93 S N -2.010 113.794 115.700 0.174 0.000 2.575 93 S HA 0.088 4.557 4.470 -0.001 0.000 0.237 93 S C 0.250 174.948 174.600 0.163 0.000 0.975 93 S CA -0.666 57.642 58.200 0.180 0.000 0.960 93 S CB -0.959 62.359 63.200 0.196 0.000 0.822 93 S HN 0.198 nan 8.310 nan 0.000 0.472 94 Y N 3.572 123.915 120.300 0.071 0.000 2.729 94 Y HA 0.074 4.624 4.550 0.000 0.000 0.331 94 Y C 0.197 176.092 175.900 -0.009 0.000 1.208 94 Y CA 0.015 58.115 58.100 -0.001 0.000 1.521 94 Y CB 0.221 38.679 38.460 -0.005 0.000 1.233 94 Y HN 0.051 nan 8.280 nan 0.000 0.539 95 N N 4.543 122.909 118.700 -0.558 0.000 2.457 95 N HA 0.020 4.759 4.740 -0.001 0.000 0.250 95 N C 0.475 175.456 175.510 -0.882 0.000 0.982 95 N CA 0.238 52.951 53.050 -0.562 0.000 0.941 95 N CB 1.599 39.931 38.487 -0.258 0.000 1.120 95 N HN 0.826 nan 8.380 nan 0.000 0.505 96 S N 3.045 118.259 115.700 -0.810 0.000 2.402 96 S HA -0.120 4.349 4.470 -0.001 0.000 0.229 96 S C 1.445 175.871 174.600 -0.290 0.000 1.021 96 S CA 1.329 59.201 58.200 -0.547 0.000 0.974 96 S CB -0.215 62.823 63.200 -0.269 0.000 0.800 96 S HN 0.757 nan 8.310 nan 0.000 0.484 97 N N -0.291 118.252 118.700 -0.261 0.000 2.250 97 N HA -0.087 4.652 4.740 -0.001 0.000 0.181 97 N C 1.483 176.849 175.510 -0.240 0.000 1.017 97 N CA 1.775 54.703 53.050 -0.203 0.000 0.866 97 N CB -0.048 38.343 38.487 -0.160 0.000 0.985 97 N HN 0.658 nan 8.380 nan 0.000 0.429 98 T N -2.252 112.148 114.554 -0.256 0.000 2.985 98 T HA 0.277 4.627 4.350 -0.001 0.000 0.254 98 T C 1.139 175.661 174.700 -0.296 0.000 1.021 98 T CA -0.073 61.868 62.100 -0.265 0.000 0.957 98 T CB 0.202 68.966 68.868 -0.173 0.000 1.047 98 T HN 0.225 nan 8.240 nan 0.000 0.511 99 L N 0.464 121.544 121.223 -0.238 0.000 4.696 99 L HA -0.184 4.155 4.340 -0.001 0.000 0.425 99 L C 0.414 177.331 176.870 0.079 0.000 1.115 99 L CA 0.281 55.086 54.840 -0.059 0.000 0.996 99 L CB -2.486 39.460 42.059 -0.189 0.000 2.077 99 L HN 0.552 nan 8.230 nan 0.000 0.792 100 N N 1.703 120.403 118.700 -0.000 0.000 2.492 100 N HA 0.012 4.752 4.740 -0.001 0.000 0.260 100 N C 0.507 176.071 175.510 0.090 0.000 1.215 100 N CA 0.351 53.433 53.050 0.054 0.000 0.923 100 N CB 0.284 38.773 38.487 0.004 0.000 1.092 100 N HN 0.306 nan 8.380 nan 0.000 0.448 101 N N 1.698 120.448 118.700 0.083 0.000 2.738 101 N HA -0.202 4.538 4.740 -0.001 0.000 0.249 101 N C -1.191 174.300 175.510 -0.032 0.000 1.047 101 N CA 0.604 53.599 53.050 -0.092 0.000 0.707 101 N CB -1.082 37.263 38.487 -0.237 0.000 0.937 101 N HN 0.652 nan 8.380 nan 0.000 0.545 102 D N 1.040 121.473 120.400 0.056 0.000 2.600 102 D HA 0.227 4.867 4.640 -0.001 0.000 0.226 102 D C -0.223 175.976 176.300 -0.167 0.000 1.119 102 D CA 0.112 54.134 54.000 0.037 0.000 1.051 102 D CB -0.114 40.818 40.800 0.221 0.000 1.106 102 D HN 0.290 nan 8.370 nan 0.000 0.491 103 I N 2.851 123.241 120.570 -0.299 0.000 2.607 103 I HA 0.418 4.587 4.170 -0.001 0.000 0.290 103 I C -1.585 174.483 176.117 -0.082 0.000 1.129 103 I CA -0.796 60.352 61.300 -0.253 0.000 1.042 103 I CB 1.867 39.531 38.000 -0.559 0.000 1.242 103 I HN 0.223 nan 8.210 nan 0.000 0.421 104 M N 7.848 127.492 119.600 0.074 0.000 2.446 104 M HA 0.562 5.041 4.480 -0.001 0.000 0.294 104 M C -2.161 174.306 176.300 0.279 0.000 1.158 104 M CA -0.589 54.830 55.300 0.198 0.000 0.899 104 M CB 2.464 35.114 32.600 0.083 0.000 1.687 104 M HN 0.474 nan 8.290 nan 0.000 0.455 105 L N 5.166 126.592 121.223 0.337 0.000 2.317 105 L HA 0.630 4.969 4.340 -0.001 0.000 0.281 105 L C -1.106 175.963 176.870 0.332 0.000 1.024 105 L CA -0.579 54.443 54.840 0.304 0.000 0.810 105 L CB 1.903 44.056 42.059 0.158 0.000 1.240 105 L HN 0.691 nan 8.230 nan 0.000 0.427 106 I N 3.502 124.258 120.570 0.310 0.000 2.447 106 I HA 0.311 4.480 4.170 -0.001 0.000 0.287 106 I C -0.317 175.757 176.117 -0.071 0.000 1.023 106 I CA -0.613 60.762 61.300 0.125 0.000 1.083 106 I CB 1.974 40.020 38.000 0.076 0.000 1.245 106 I HN 0.498 nan 8.210 nan 0.000 0.434 107 K N 6.731 126.871 120.400 -0.434 0.000 2.172 107 K HA 0.530 4.849 4.320 -0.001 0.000 0.276 107 K C -0.799 175.509 176.600 -0.488 0.000 1.013 107 K CA -0.582 55.125 56.287 -0.967 0.000 0.913 107 K CB 1.035 32.738 32.500 -1.328 0.000 1.055 107 K HN 0.548 nan 8.250 nan 0.000 0.461 108 L N 5.147 126.105 121.223 -0.440 0.000 2.331 108 L HA 0.131 4.470 4.340 -0.001 0.000 0.278 108 L C 1.510 178.249 176.870 -0.219 0.000 1.106 108 L CA -0.065 54.635 54.840 -0.234 0.000 0.824 108 L CB 1.048 43.016 42.059 -0.152 0.000 1.142 108 L HN 0.767 nan 8.230 nan 0.000 0.443 109 K N 1.282 121.597 120.400 -0.142 0.000 2.288 109 K HA -0.029 4.290 4.320 -0.001 0.000 0.201 109 K C 0.465 177.015 176.600 -0.085 0.000 1.048 109 K CA 0.704 56.925 56.287 -0.111 0.000 0.956 109 K CB 0.204 32.658 32.500 -0.076 0.000 0.746 109 K HN 0.577 nan 8.250 nan 0.000 0.461 110 S N -0.236 115.421 115.700 -0.071 0.000 2.536 110 S HA 0.699 5.168 4.470 -0.001 0.000 0.287 110 S C -0.466 174.104 174.600 -0.050 0.000 1.101 110 S CA -0.837 57.332 58.200 -0.051 0.000 0.950 110 S CB 1.865 65.047 63.200 -0.030 0.000 1.056 110 S HN 0.312 nan 8.310 nan 0.000 0.481 111 A N 2.071 124.868 122.820 -0.038 0.000 2.540 111 A HA 0.596 4.915 4.320 -0.001 0.000 0.239 111 A C 0.883 178.463 177.584 -0.007 0.000 1.061 111 A CA 0.062 52.085 52.037 -0.022 0.000 0.758 111 A CB -0.705 18.292 19.000 -0.004 0.000 0.991 111 A HN 1.677 nan 8.150 nan 0.000 0.502 112 A N 2.379 125.202 122.820 0.004 0.000 2.366 112 A HA 0.506 4.826 4.320 -0.001 0.000 0.249 112 A C 0.814 178.410 177.584 0.019 0.000 1.084 112 A CA 0.440 52.487 52.037 0.016 0.000 0.794 112 A CB 0.128 19.148 19.000 0.032 0.000 1.034 112 A HN 1.489 nan 8.150 nan 0.000 0.491 113 S N 1.040 116.749 115.700 0.016 0.000 2.438 113 S HA 0.508 4.978 4.470 -0.001 0.000 0.293 113 S C -0.482 174.131 174.600 0.022 0.000 1.141 113 S CA -0.569 57.639 58.200 0.015 0.000 1.080 113 S CB -0.534 62.668 63.200 0.005 0.000 0.978 113 S HN 0.481 nan 8.310 nan 0.000 0.479 114 L N 7.109 128.349 121.223 0.027 0.000 2.265 114 L HA 0.513 4.853 4.340 -0.001 0.000 0.288 114 L C 0.691 177.578 176.870 0.029 0.000 1.058 114 L CA -0.569 54.292 54.840 0.035 0.000 0.809 114 L CB 0.432 42.516 42.059 0.041 0.000 1.179 114 L HN 0.756 nan 8.230 nan 0.000 0.429 115 N N 0.598 119.315 118.700 0.029 0.000 3.439 115 N HA 0.199 4.939 4.740 -0.001 0.000 0.343 115 N C 0.594 176.121 175.510 0.028 0.000 1.597 115 N CA -0.294 52.770 53.050 0.024 0.000 0.733 115 N CB 0.815 39.312 38.487 0.016 0.000 1.973 115 N HN 0.342 nan 8.380 nan 0.000 0.646 116 S N -0.520 115.194 115.700 0.023 0.000 2.447 116 S HA -0.009 4.461 4.470 -0.001 0.000 0.233 116 S C 1.295 175.909 174.600 0.023 0.000 1.006 116 S CA 0.506 58.721 58.200 0.024 0.000 0.957 116 S CB -0.321 62.890 63.200 0.019 0.000 0.773 116 S HN 0.524 nan 8.310 nan 0.000 0.507 117 R N -0.017 120.495 120.500 0.021 0.000 2.335 117 R HA 0.363 4.702 4.340 -0.001 0.000 0.210 117 R C -0.716 175.600 176.300 0.026 0.000 0.892 117 R CA 0.116 56.226 56.100 0.017 0.000 1.048 117 R CB 0.777 31.086 30.300 0.015 0.000 1.067 117 R HN 0.248 nan 8.270 nan 0.000 0.524 118 V N 1.464 121.399 119.914 0.035 0.000 2.398 118 V HA 0.600 4.719 4.120 -0.001 0.000 0.282 118 V C -0.840 175.291 176.094 0.063 0.000 1.014 118 V CA -0.752 61.578 62.300 0.050 0.000 0.838 118 V CB 1.339 33.190 31.823 0.046 0.000 1.018 118 V HN 0.202 nan 8.190 nan 0.000 0.432 119 A N 3.430 126.302 122.820 0.087 0.000 2.449 119 A HA 0.883 5.202 4.320 -0.001 0.000 0.302 119 A C 0.018 177.693 177.584 0.152 0.000 1.048 119 A CA -0.357 51.743 52.037 0.106 0.000 0.708 119 A CB 1.942 21.005 19.000 0.106 0.000 1.274 119 A HN 0.960 nan 8.150 nan 0.000 0.410 120 S N 1.948 117.722 115.700 0.123 0.000 2.593 120 S HA 0.600 5.070 4.470 -0.001 0.000 0.269 120 S C 0.088 174.753 174.600 0.107 0.000 1.334 120 S CA -0.348 57.924 58.200 0.121 0.000 1.015 120 S CB 0.736 63.987 63.200 0.086 0.000 0.912 120 S HN 0.820 nan 8.310 nan 0.000 0.541 121 I N 1.826 122.423 120.570 0.045 0.000 2.433 121 I HA 0.353 4.522 4.170 -0.001 0.000 0.292 121 I C 0.280 176.347 176.117 -0.084 0.000 1.001 121 I CA -0.329 60.907 61.300 -0.107 0.000 1.119 121 I CB 1.847 39.556 38.000 -0.484 0.000 1.289 121 I HN 0.895 nan 8.210 nan 0.000 0.438 122 S N 6.782 122.433 115.700 -0.081 0.000 2.549 122 S HA 0.352 4.821 4.470 -0.001 0.000 0.283 122 S C -0.051 174.516 174.600 -0.055 0.000 1.320 122 S CA -0.421 57.749 58.200 -0.050 0.000 1.058 122 S CB 0.205 63.381 63.200 -0.040 0.000 0.882 122 S HN 0.433 nan 8.310 nan 0.000 0.498 123 L N 6.543 127.748 121.223 -0.029 0.000 2.395 123 L HA 0.391 4.730 4.340 -0.001 0.000 0.269 123 L C -1.669 175.192 176.870 -0.015 0.000 1.133 123 L CA -1.931 52.901 54.840 -0.013 0.000 0.812 123 L CB 0.454 42.515 42.059 0.004 0.000 1.125 123 L HN 0.519 nan 8.230 nan 0.000 0.452 124 P HA 0.117 nan 4.420 nan 0.000 0.274 124 P C -0.580 176.713 177.300 -0.012 0.000 1.231 124 P CA -0.341 62.748 63.100 -0.018 0.000 0.790 124 P CB 0.832 32.520 31.700 -0.020 0.000 0.951 128 c N 2.169 120.733 118.600 -0.060 0.000 2.689 128 c HA 0.754 5.324 4.570 -0.001 0.000 0.409 128 c C 1.514 175.534 174.090 -0.117 0.000 1.293 128 c CA 0.312 56.586 56.329 -0.092 0.000 2.136 128 c CB -0.341 42.116 42.510 -0.088 0.000 2.719 128 c HN 1.119 nan 8.230 nan 0.000 0.644 129 A N 3.009 125.721 122.820 -0.180 0.000 2.302 129 A HA 0.601 4.920 4.320 -0.001 0.000 0.285 129 A C 0.342 177.817 177.584 -0.182 0.000 1.105 129 A CA -0.048 51.877 52.037 -0.186 0.000 0.816 129 A CB 0.368 19.223 19.000 -0.242 0.000 1.067 129 A HN 0.877 nan 8.150 nan 0.000 0.489 133 G N 0.632 109.409 108.800 -0.038 0.000 2.258 133 G HA2 -0.088 3.872 3.960 -0.001 0.000 0.233 133 G HA3 -0.088 3.872 3.960 -0.001 0.000 0.233 133 G C 0.516 175.396 174.900 -0.034 0.000 1.006 133 G CA 0.597 45.679 45.100 -0.031 0.000 0.620 133 G HN 1.851 nan 8.290 nan 0.000 0.511 134 T N 3.498 118.023 114.554 -0.048 0.000 2.902 134 T HA 0.438 4.788 4.350 -0.001 0.000 0.301 134 T C 0.272 174.948 174.700 -0.041 0.000 1.012 134 T CA 0.109 62.180 62.100 -0.048 0.000 1.151 134 T CB 1.266 70.090 68.868 -0.072 0.000 0.946 134 T HN 0.331 nan 8.240 nan 0.000 0.542 135 Q N 1.737 121.524 119.800 -0.021 0.000 2.304 135 Q HA 0.337 4.676 4.340 -0.001 0.000 0.260 135 Q C -0.348 175.648 176.000 -0.007 0.000 0.965 135 Q CA -0.130 55.670 55.803 -0.005 0.000 0.898 135 Q CB 0.947 29.696 28.738 0.019 0.000 1.196 135 Q HN 0.731 nan 8.270 nan 0.000 0.402 136 c N 1.936 120.533 118.600 -0.004 0.000 2.719 136 c HA 0.601 5.170 4.570 -0.001 0.000 0.327 136 c C -0.277 173.824 174.090 0.020 0.000 1.238 136 c CA -0.904 55.421 56.329 -0.006 0.000 1.727 136 c CB 1.278 43.770 42.510 -0.031 0.000 2.256 136 c HN 0.748 nan 8.230 nan 0.000 0.489 137 L N 2.417 123.658 121.223 0.030 0.000 2.272 137 L HA 0.676 5.015 4.340 -0.001 0.000 0.289 137 L C -0.732 176.148 176.870 0.017 0.000 1.032 137 L CA 0.076 54.946 54.840 0.049 0.000 0.810 137 L CB 0.226 42.341 42.059 0.093 0.000 1.205 137 L HN 0.554 nan 8.230 nan 0.000 0.422 138 I N 4.287 124.848 120.570 -0.016 0.000 2.404 138 I HA 0.606 4.775 4.170 -0.001 0.000 0.293 138 I C -0.230 175.846 176.117 -0.068 0.000 0.992 138 I CA -0.242 61.033 61.300 -0.042 0.000 1.149 138 I CB 1.844 39.808 38.000 -0.060 0.000 1.315 138 I HN 0.703 nan 8.210 nan 0.000 0.446 139 S N 3.263 118.919 115.700 -0.074 0.000 2.588 139 S HA 1.012 5.481 4.470 -0.001 0.000 0.275 139 S C -0.486 174.001 174.600 -0.189 0.000 1.130 139 S CA -0.823 57.266 58.200 -0.185 0.000 0.855 139 S CB 2.394 65.442 63.200 -0.252 0.000 1.116 139 S HN 1.120 nan 8.310 nan 0.000 0.472 140 G N -0.326 108.270 108.800 -0.341 0.000 2.325 140 G HA2 0.385 4.344 3.960 -0.001 0.000 0.297 140 G HA3 0.385 4.344 3.960 -0.001 0.000 0.297 140 G C -1.271 173.408 174.900 -0.369 0.000 1.448 140 G CA -0.831 44.102 45.100 -0.279 0.000 0.838 140 G HN 0.632 nan 8.290 nan 0.000 0.579 141 W N 1.158 122.435 121.300 -0.039 0.000 3.239 141 W HA 0.352 5.012 4.660 -0.001 0.000 0.368 141 W C 1.217 177.780 176.519 0.074 0.000 1.154 141 W CA -0.028 57.255 57.345 -0.103 0.000 1.860 141 W CB 0.636 29.828 29.460 -0.446 0.000 1.094 141 W HN 0.822 nan 8.180 nan 0.000 0.643 142 G N 0.946 109.931 108.800 0.309 0.000 2.631 142 G HA2 -0.096 3.863 3.960 -0.001 0.000 0.271 142 G HA3 -0.096 3.863 3.960 -0.001 0.000 0.271 142 G C 0.004 175.022 174.900 0.197 0.000 1.302 142 G CA -0.519 44.794 45.100 0.356 0.000 1.002 142 G HN 0.138 nan 8.290 nan 0.000 0.519 143 N N -1.282 117.441 118.700 0.040 0.000 2.407 143 N HA 0.031 4.770 4.740 -0.001 0.000 0.250 143 N C 1.542 176.939 175.510 -0.188 0.000 1.236 143 N CA 0.600 53.398 53.050 -0.419 0.000 0.879 143 N CB 0.467 38.726 38.487 -0.380 0.000 1.088 143 N HN 0.488 nan 8.380 nan 0.000 0.450 144 T N -0.382 114.044 114.554 -0.213 0.000 3.086 144 T HA 0.182 4.531 4.350 -0.001 0.000 0.250 144 T C 0.120 174.769 174.700 -0.085 0.000 1.074 144 T CA 0.166 62.203 62.100 -0.106 0.000 0.988 144 T CB 0.115 68.937 68.868 -0.077 0.000 0.988 144 T HN 0.366 nan 8.240 nan 0.000 0.530 145 K N 1.260 121.595 120.400 -0.109 0.000 2.324 145 K HA 0.461 4.780 4.320 -0.001 0.000 0.253 145 K C 0.577 177.151 176.600 -0.043 0.000 0.932 145 K CA -0.411 55.836 56.287 -0.067 0.000 0.799 145 K CB 1.965 34.423 32.500 -0.070 0.000 1.154 145 K HN 0.096 nan 8.250 nan 0.000 0.425 146 S N -0.170 115.519 115.700 -0.018 0.000 2.558 146 S HA 0.068 4.537 4.470 -0.001 0.000 0.217 146 S C 0.457 175.059 174.600 0.004 0.000 0.975 146 S CA -0.094 58.107 58.200 0.001 0.000 0.912 146 S CB 0.209 63.414 63.200 0.009 0.000 0.776 146 S HN 0.289 nan 8.310 nan 0.000 0.526 147 S N 0.543 116.241 115.700 -0.004 0.000 2.750 147 S HA 0.676 5.145 4.470 -0.001 0.000 0.276 147 S C 0.043 174.640 174.600 -0.005 0.000 1.165 147 S CA -0.066 58.135 58.200 0.001 0.000 1.047 147 S CB 0.863 64.065 63.200 0.004 0.000 1.056 147 S HN 1.129 nan 8.310 nan 0.000 0.481 148 G N 2.157 110.957 108.800 -0.001 0.000 2.582 148 G HA2 0.038 3.997 3.960 -0.001 0.000 0.222 148 G HA3 0.038 3.997 3.960 -0.001 0.000 0.222 148 G C -0.511 174.373 174.900 -0.026 0.000 1.311 148 G CA -0.285 44.813 45.100 -0.002 0.000 0.915 148 G HN 1.406 nan 8.290 nan 0.000 0.528 149 T N -3.199 111.338 114.554 -0.029 0.000 2.965 149 T HA 0.729 5.079 4.350 -0.001 0.000 0.306 149 T C -0.560 174.077 174.700 -0.105 0.000 0.991 149 T CA 0.423 62.475 62.100 -0.080 0.000 1.001 149 T CB 1.646 70.578 68.868 0.105 0.000 0.984 149 T HN 1.865 nan 8.240 nan 0.000 0.446 150 S N 2.554 118.089 115.700 -0.276 0.000 2.614 150 S HA 0.639 5.108 4.470 -0.001 0.000 0.288 150 S C -1.673 172.711 174.600 -0.360 0.000 1.137 150 S CA -0.666 57.429 58.200 -0.175 0.000 0.992 150 S CB 0.645 63.796 63.200 -0.082 0.000 1.026 150 S HN 0.631 nan 8.310 nan 0.000 0.486 151 Y N 4.785 125.116 120.300 0.052 0.000 2.331 151 Y HA 0.481 5.030 4.550 -0.001 0.000 0.338 151 Y C -1.696 174.244 175.900 0.067 0.000 0.992 151 Y CA -1.682 56.459 58.100 0.068 0.000 1.121 151 Y CB 1.171 39.678 38.460 0.077 0.000 1.184 151 Y HN 0.510 nan 8.280 nan 0.000 0.469 152 P HA 0.202 nan 4.420 nan 0.000 0.278 152 P C -0.542 176.885 177.300 0.213 0.000 1.258 152 P CA -0.282 62.908 63.100 0.150 0.000 0.811 152 P CB 1.912 33.672 31.700 0.100 0.000 1.063 153 D N -0.666 119.839 120.400 0.175 0.000 2.379 153 D HA 0.040 4.679 4.640 -0.001 0.000 0.218 153 D C 0.706 177.176 176.300 0.284 0.000 1.006 153 D CA 0.631 54.730 54.000 0.165 0.000 0.893 153 D CB 0.189 41.041 40.800 0.087 0.000 1.019 153 D HN 0.244 nan 8.370 nan 0.000 0.503 154 V N 0.453 120.507 119.914 0.235 0.000 2.785 154 V HA 0.335 4.455 4.120 -0.001 0.000 0.300 154 V C 0.266 176.433 176.094 0.122 0.000 1.062 154 V CA -1.158 61.280 62.300 0.229 0.000 1.029 154 V CB 1.310 33.194 31.823 0.102 0.000 1.024 154 V HN -0.097 nan 8.190 nan 0.000 0.477 155 L N 3.502 124.689 121.223 -0.061 0.000 2.410 155 L HA 0.419 4.759 4.340 -0.001 0.000 0.273 155 L C 0.241 176.863 176.870 -0.414 0.000 1.152 155 L CA 0.509 54.961 54.840 -0.647 0.000 0.855 155 L CB 0.152 41.752 42.059 -0.765 0.000 1.129 155 L HN 0.733 nan 8.230 nan 0.000 0.463 156 K N 4.051 124.179 120.400 -0.453 0.000 2.156 156 K HA 0.521 4.840 4.320 -0.001 0.000 0.250 156 K C -1.131 175.204 176.600 -0.442 0.000 0.955 156 K CA -0.471 55.596 56.287 -0.368 0.000 0.855 156 K CB 1.697 34.050 32.500 -0.245 0.000 1.101 156 K HN 0.607 nan 8.250 nan 0.000 0.434 157 c N 1.799 120.026 118.600 -0.622 0.000 2.634 157 c HA 0.647 5.216 4.570 -0.001 0.000 0.313 157 c C -0.961 172.777 174.090 -0.586 0.000 1.198 157 c CA -0.832 55.104 56.329 -0.655 0.000 1.605 157 c CB 1.257 43.253 42.510 -0.857 0.000 2.196 157 c HN 0.740 nan 8.230 nan 0.000 0.486 158 L N 3.200 124.297 121.223 -0.209 0.000 2.470 158 L HA 0.506 4.845 4.340 -0.001 0.000 0.268 158 L C -0.940 176.004 176.870 0.123 0.000 0.964 158 L CA -0.139 54.713 54.840 0.020 0.000 0.839 158 L CB 1.167 43.253 42.059 0.044 0.000 1.276 158 L HN 0.512 nan 8.230 nan 0.000 0.403 159 K N 4.586 125.130 120.400 0.241 0.000 2.285 159 K HA 0.781 5.101 4.320 -0.001 0.000 0.286 159 K C -0.802 175.936 176.600 0.230 0.000 1.072 159 K CA -0.243 56.163 56.287 0.198 0.000 0.913 159 K CB 1.485 34.102 32.500 0.194 0.000 1.067 159 K HN 0.696 nan 8.250 nan 0.000 0.479 160 A N 5.072 127.966 122.820 0.124 0.000 2.520 160 A HA 0.610 4.929 4.320 -0.001 0.000 0.298 160 A C -2.761 174.769 177.584 -0.091 0.000 1.051 160 A CA -1.457 50.586 52.037 0.010 0.000 0.690 160 A CB 1.832 20.832 19.000 0.000 0.000 1.281 160 A HN 0.358 nan 8.150 nan 0.000 0.402 161 P HA 0.433 nan 4.420 nan 0.000 0.284 161 P C -0.350 176.901 177.300 -0.083 0.000 1.258 161 P CA -0.395 62.633 63.100 -0.120 0.000 0.824 161 P CB 0.779 32.404 31.700 -0.125 0.000 1.038 162 I N 2.263 122.817 120.570 -0.027 0.000 2.683 162 I HA 0.050 4.220 4.170 -0.001 0.000 0.286 162 I C 0.881 177.010 176.117 0.019 0.000 1.175 162 I CA 0.213 61.535 61.300 0.037 0.000 1.429 162 I CB -0.415 37.542 38.000 -0.071 0.000 1.371 162 I HN 0.211 nan 8.210 nan 0.000 0.569 163 L N 5.500 126.769 121.223 0.075 0.000 2.343 163 L HA 0.262 4.601 4.340 -0.001 0.000 0.275 163 L C 0.862 177.767 176.870 0.057 0.000 1.056 163 L CA -0.625 54.240 54.840 0.042 0.000 0.804 163 L CB 1.564 43.648 42.059 0.042 0.000 1.203 163 L HN 0.722 nan 8.230 nan 0.000 0.440 164 S N -0.496 115.222 115.700 0.031 0.000 2.558 164 S HA -0.101 4.368 4.470 -0.001 0.000 0.287 164 S C 0.716 175.349 174.600 0.053 0.000 1.321 164 S CA -0.364 57.854 58.200 0.031 0.000 1.048 164 S CB 0.907 64.118 63.200 0.018 0.000 0.844 164 S HN 0.753 nan 8.310 nan 0.000 0.512 165 D N 2.012 122.445 120.400 0.055 0.000 2.116 165 D HA -0.187 4.452 4.640 -0.001 0.000 0.193 165 D C 2.117 178.454 176.300 0.061 0.000 0.998 165 D CA 2.027 56.069 54.000 0.070 0.000 0.836 165 D CB -0.551 40.284 40.800 0.058 0.000 0.951 165 D HN 0.647 nan 8.370 nan 0.000 0.449 166 S N -0.998 114.728 115.700 0.043 0.000 2.368 166 S HA -0.246 4.223 4.470 -0.001 0.000 0.226 166 S C 2.161 176.782 174.600 0.035 0.000 1.044 166 S CA 2.303 60.525 58.200 0.036 0.000 1.062 166 S CB -0.846 62.368 63.200 0.024 0.000 0.931 166 S HN 0.271 nan 8.310 nan 0.000 0.440 167 S N -0.635 115.084 115.700 0.031 0.000 2.382 167 S HA -0.132 4.338 4.470 -0.001 0.000 0.228 167 S C 2.206 176.823 174.600 0.029 0.000 1.027 167 S CA 1.290 59.503 58.200 0.022 0.000 0.991 167 S CB -1.063 62.147 63.200 0.017 0.000 0.823 167 S HN 0.772 nan 8.310 nan 0.000 0.469 168 c N 1.368 120.005 118.600 0.060 0.000 2.453 168 c HA 0.052 4.621 4.570 -0.001 0.000 0.277 168 c C 2.535 176.702 174.090 0.128 0.000 1.262 168 c CA 1.077 57.465 56.329 0.097 0.000 1.718 168 c CB -1.163 41.415 42.510 0.114 0.000 2.031 168 c HN 0.606 nan 8.230 nan 0.000 0.480 169 K N 1.005 121.469 120.400 0.107 0.000 2.097 169 K HA -0.118 4.201 4.320 -0.001 0.000 0.206 169 K C 2.213 178.862 176.600 0.082 0.000 1.049 169 K CA 1.815 58.170 56.287 0.113 0.000 0.933 169 K CB -0.225 32.327 32.500 0.088 0.000 0.717 169 K HN 0.702 nan 8.250 nan 0.000 0.442 170 S N 0.571 116.296 115.700 0.041 0.000 2.428 170 S HA -0.025 4.444 4.470 -0.001 0.000 0.230 170 S C 2.181 176.761 174.600 -0.034 0.000 1.014 170 S CA 0.744 58.950 58.200 0.010 0.000 0.957 170 S CB -0.039 63.162 63.200 0.003 0.000 0.784 170 S HN 0.265 nan 8.310 nan 0.000 0.499 171 A N 0.382 123.155 122.820 -0.078 0.000 1.897 171 A HA 0.237 4.557 4.320 -0.001 0.000 0.215 171 A C 0.596 177.948 177.584 -0.388 0.000 1.181 171 A CA 0.539 52.411 52.037 -0.275 0.000 0.620 171 A CB -0.477 18.302 19.000 -0.370 0.000 0.821 171 A HN 0.672 nan 8.150 nan 0.000 0.443 172 Y N -0.310 120.024 120.300 0.057 0.000 2.748 172 Y HA 0.336 4.885 4.550 -0.002 0.000 0.359 172 Y C -2.703 173.260 175.900 0.105 0.000 1.030 172 Y CA -2.691 55.477 58.100 0.113 0.000 1.169 172 Y CB 0.742 39.324 38.460 0.203 0.000 1.127 172 Y HN 0.112 nan 8.280 nan 0.000 0.644 173 P HA 0.047 nan 4.420 nan 0.000 0.263 173 P C 0.984 178.356 177.300 0.120 0.000 1.195 173 P CA 1.385 64.556 63.100 0.118 0.000 0.762 173 P CB 0.710 32.453 31.700 0.071 0.000 0.799 174 G N 3.318 112.179 108.800 0.101 0.000 2.162 174 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.260 174 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.260 174 G C 0.729 175.675 174.900 0.076 0.000 0.976 174 G CA 0.306 45.450 45.100 0.073 0.000 0.655 174 G HN 0.562 nan 8.290 nan 0.000 0.533 175 Q N -0.866 119.016 119.800 0.136 0.000 2.316 175 Q HA 0.365 4.705 4.340 -0.001 0.000 0.235 175 Q C 0.750 176.874 176.000 0.207 0.000 0.863 175 Q CA 0.035 55.916 55.803 0.129 0.000 0.939 175 Q CB 0.958 29.812 28.738 0.192 0.000 1.108 175 Q HN 0.520 nan 8.270 nan 0.000 0.522 176 I N 2.669 123.367 120.570 0.213 0.000 2.297 176 I HA 0.156 4.326 4.170 -0.001 0.000 0.291 176 I C 0.771 176.971 176.117 0.138 0.000 1.033 176 I CA -0.049 61.376 61.300 0.207 0.000 1.253 176 I CB 0.455 38.567 38.000 0.186 0.000 1.396 176 I HN 0.073 nan 8.210 nan 0.000 0.476 177 T N 1.726 116.360 114.554 0.133 0.000 2.810 177 T HA 0.183 4.533 4.350 -0.001 0.000 0.277 177 T C 1.317 176.075 174.700 0.098 0.000 0.973 177 T CA -0.176 61.980 62.100 0.093 0.000 0.949 177 T CB 1.089 70.004 68.868 0.079 0.000 1.075 177 T HN 0.592 nan 8.240 nan 0.000 0.537 178 S N 0.161 115.903 115.700 0.070 0.000 2.547 178 S HA -0.047 4.423 4.470 -0.001 0.000 0.235 178 S C 0.988 175.635 174.600 0.079 0.000 0.980 178 S CA 0.136 58.373 58.200 0.062 0.000 0.941 178 S CB -0.603 62.612 63.200 0.025 0.000 0.763 178 S HN 0.710 nan 8.310 nan 0.000 0.532 179 N N 0.894 119.659 118.700 0.109 0.000 2.279 179 N HA 0.384 5.123 4.740 -0.001 0.000 0.226 179 N C -0.430 175.219 175.510 0.232 0.000 1.126 179 N CA 0.210 53.362 53.050 0.169 0.000 0.846 179 N CB 0.259 38.869 38.487 0.204 0.000 1.050 179 N HN 0.531 nan 8.380 nan 0.000 0.502 180 M N 0.218 119.943 119.600 0.208 0.000 2.644 180 M HA 0.524 5.003 4.480 -0.001 0.000 0.304 180 M C -1.174 175.290 176.300 0.272 0.000 1.215 180 M CA -1.058 54.352 55.300 0.185 0.000 0.871 180 M CB 2.534 35.219 32.600 0.141 0.000 1.740 180 M HN -0.017 nan 8.290 nan 0.000 0.464 181 F N -1.229 118.763 119.950 0.070 0.000 2.654 181 F HA 0.759 5.285 4.527 -0.002 0.000 0.308 181 F C -1.648 174.194 175.800 0.070 0.000 1.108 181 F CA -1.210 56.828 58.000 0.064 0.000 0.957 181 F CB 0.753 39.794 39.000 0.067 0.000 1.309 181 F HN 0.493 nan 8.300 nan 0.000 0.446 182 c N 2.460 121.152 118.600 0.154 0.000 2.370 182 c HA 0.912 5.481 4.570 -0.001 0.000 0.354 182 c C 0.163 174.403 174.090 0.250 0.000 1.218 182 c CA 0.003 56.378 56.329 0.076 0.000 2.154 182 c CB 0.514 43.066 42.510 0.069 0.000 2.391 182 c HN 1.032 nan 8.230 nan 0.000 0.540 183 A N 2.690 125.656 122.820 0.245 0.000 2.499 183 A HA 0.629 4.948 4.320 -0.001 0.000 0.280 183 A C -1.423 176.210 177.584 0.082 0.000 1.135 183 A CA -0.336 51.802 52.037 0.169 0.000 0.744 183 A CB 0.269 19.346 19.000 0.127 0.000 1.213 183 A HN 0.811 nan 8.150 nan 0.000 0.434 184 Y N 2.768 123.099 120.300 0.051 0.000 2.367 184 Y HA 0.319 4.868 4.550 -0.001 0.000 0.342 184 Y C 1.242 177.153 175.900 0.018 0.000 0.979 184 Y CA -0.415 57.704 58.100 0.032 0.000 1.161 184 Y CB 1.356 39.834 38.460 0.030 0.000 1.155 184 Y HN 0.654 nan 8.280 nan 0.000 0.503 185 L N 1.851 123.146 121.223 0.120 0.000 2.275 185 L HA -0.147 4.192 4.340 -0.001 0.000 0.215 185 L C 1.363 178.270 176.870 0.062 0.000 1.119 185 L CA 1.120 55.995 54.840 0.058 0.000 0.790 185 L CB -0.143 41.930 42.059 0.024 0.000 0.919 185 L HN 0.690 nan 8.230 nan 0.000 0.443 186 E N 0.462 120.719 120.200 0.095 0.000 2.204 186 E HA 0.060 4.410 4.350 -0.001 0.000 0.194 186 E C 0.922 177.551 176.600 0.049 0.000 0.989 186 E CA 0.668 57.104 56.400 0.060 0.000 0.824 186 E CB -0.115 29.616 29.700 0.052 0.000 0.756 186 E HN 0.387 nan 8.360 nan 0.000 0.477 187 G N 1.321 110.168 108.800 0.079 0.000 3.439 187 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.686 187 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.686 187 G C -1.061 173.864 174.900 0.042 0.000 1.075 187 G CA -0.499 44.638 45.100 0.061 0.000 0.926 187 G HN 0.108 nan 8.290 nan 0.000 0.485 188 K N 0.648 121.083 120.400 0.059 0.000 6.865 188 K HA -0.056 4.264 4.320 -0.001 0.000 0.761 188 K C -0.559 176.160 176.600 0.198 0.000 2.274 188 K CA 1.410 57.762 56.287 0.107 0.000 1.700 188 K CB -0.284 32.248 32.500 0.053 0.000 1.937 188 K HN 1.009 nan 8.250 nan 0.000 0.307 189 D N 0.074 120.557 120.400 0.137 0.000 2.692 189 D HA 0.312 4.952 4.640 -0.001 0.000 0.290 189 D C -0.812 175.554 176.300 0.111 0.000 1.281 189 D CA 0.096 54.178 54.000 0.136 0.000 0.804 189 D CB 1.432 42.292 40.800 0.100 0.000 1.331 189 D HN 0.329 nan 8.370 nan 0.000 0.432 190 S N -0.495 115.286 115.700 0.134 0.000 2.645 190 S HA 0.735 5.205 4.470 -0.001 0.000 0.266 190 S C 0.111 174.759 174.600 0.080 0.000 1.258 190 S CA -0.470 57.799 58.200 0.115 0.000 0.990 190 S CB 1.407 64.716 63.200 0.182 0.000 0.967 190 S HN 0.674 nan 8.310 nan 0.000 0.556 191 c N -0.319 118.334 118.600 0.089 0.000 3.316 191 c HA 0.539 5.109 4.570 -0.001 0.000 0.360 191 c C -1.281 172.894 174.090 0.141 0.000 1.560 191 c CA -0.511 55.871 56.329 0.088 0.000 1.229 191 c CB 0.942 43.486 42.510 0.056 0.000 1.823 191 c HN 1.009 nan 8.230 nan 0.000 0.440 192 Q N 0.685 120.583 119.800 0.164 0.000 2.283 192 Q HA 0.413 4.752 4.340 -0.001 0.000 0.301 192 Q C 0.982 177.182 176.000 0.332 0.000 1.063 192 Q CA 2.194 58.135 55.803 0.231 0.000 0.952 192 Q CB 0.213 29.092 28.738 0.234 0.000 1.166 192 Q HN 1.518 nan 8.270 nan 0.000 0.381 193 G N 2.486 111.475 108.800 0.316 0.000 2.213 193 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.226 193 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.226 193 G C 0.442 175.576 174.900 0.391 0.000 0.992 193 G CA 0.149 45.480 45.100 0.385 0.000 0.632 193 G HN 0.627 nan 8.290 nan 0.000 0.511 194 D N 0.801 121.370 120.400 0.281 0.000 2.346 194 D HA 0.208 4.847 4.640 -0.001 0.000 0.206 194 D C 1.453 177.871 176.300 0.197 0.000 1.001 194 D CA 0.663 54.799 54.000 0.227 0.000 0.871 194 D CB 0.114 41.015 40.800 0.169 0.000 0.943 194 D HN 0.325 nan 8.370 nan 0.000 0.518 195 S N -0.573 115.249 115.700 0.204 0.000 2.571 195 S HA 0.228 4.698 4.470 -0.001 0.000 0.298 195 S C 1.579 176.230 174.600 0.085 0.000 1.280 195 S CA 1.074 59.392 58.200 0.197 0.000 1.052 195 S CB 0.680 64.083 63.200 0.337 0.000 0.799 195 S HN 0.503 nan 8.310 nan 0.000 0.501 196 G N 2.130 110.959 108.800 0.049 0.000 2.304 196 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.252 196 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.252 196 G C 0.479 175.420 174.900 0.068 0.000 1.014 196 G CA 0.215 45.317 45.100 0.004 0.000 0.619 196 G HN 1.158 nan 8.290 nan 0.000 0.525 197 G N 1.000 109.864 108.800 0.107 0.000 2.651 197 G HA2 0.582 4.541 3.960 -0.001 0.000 0.260 197 G HA3 0.582 4.541 3.960 -0.001 0.000 0.260 197 G C -1.914 173.060 174.900 0.124 0.000 1.216 197 G CA -0.209 44.964 45.100 0.122 0.000 0.913 197 G HN 0.370 nan 8.290 nan 0.000 0.535 198 P HA 0.266 nan 4.420 nan 0.000 0.279 198 P C -0.693 176.640 177.300 0.055 0.000 1.239 198 P CA -0.305 62.869 63.100 0.123 0.000 0.789 198 P CB 1.676 33.531 31.700 0.257 0.000 0.933 199 V N 4.237 124.155 119.914 0.006 0.000 2.326 199 V HA 0.221 4.340 4.120 -0.001 0.000 0.281 199 V C 0.239 176.324 176.094 -0.016 0.000 1.015 199 V CA -0.614 61.651 62.300 -0.058 0.000 0.823 199 V CB 1.683 33.403 31.823 -0.172 0.000 1.009 199 V HN 0.270 nan 8.190 nan 0.000 0.436 200 V N 4.292 124.194 119.914 -0.019 0.000 2.417 200 V HA 0.496 4.615 4.120 -0.001 0.000 0.291 200 V C -0.257 175.818 176.094 -0.032 0.000 1.024 200 V CA -0.362 61.905 62.300 -0.055 0.000 0.861 200 V CB 1.695 33.454 31.823 -0.106 0.000 0.985 200 V HN 0.983 nan 8.190 nan 0.000 0.436 201 c N 2.551 121.121 118.600 -0.051 0.000 2.397 201 c HA 0.583 5.152 4.570 -0.001 0.000 0.325 201 c C 0.794 174.857 174.090 -0.045 0.000 1.201 201 c CA -0.872 55.430 56.329 -0.045 0.000 1.377 201 c CB 0.443 42.912 42.510 -0.069 0.000 2.038 201 c HN 1.024 nan 8.230 nan 0.000 0.457 202 S N 0.982 116.666 115.700 -0.027 0.000 3.682 202 S HA -0.109 4.360 4.470 -0.001 0.000 0.354 202 S C 1.187 175.771 174.600 -0.027 0.000 1.034 202 S CA 1.489 59.675 58.200 -0.023 0.000 1.084 202 S CB -1.649 61.532 63.200 -0.031 0.000 0.903 202 S HN 2.627 nan 8.310 nan 0.000 0.470 203 G N -0.333 108.451 108.800 -0.028 0.000 2.168 203 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.257 203 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.257 203 G C 0.009 174.862 174.900 -0.078 0.000 0.997 203 G CA 1.005 46.081 45.100 -0.041 0.000 0.708 203 G HN 0.662 nan 8.290 nan 0.000 0.520 210 Q N 1.627 121.428 119.800 0.001 0.000 2.402 210 Q HA 0.468 4.807 4.340 -0.001 0.000 0.206 210 Q C 0.662 176.786 176.000 0.208 0.000 0.919 210 Q CA 0.899 56.716 55.803 0.023 0.000 0.923 210 Q CB 1.378 30.051 28.738 -0.108 0.000 1.048 210 Q HN 0.741 nan 8.270 nan 0.000 0.515 211 G N -0.040 108.907 108.800 0.246 0.000 2.672 211 G HA2 0.669 4.629 3.960 -0.001 0.000 0.292 211 G HA3 0.669 4.629 3.960 -0.001 0.000 0.292 211 G C -1.341 173.664 174.900 0.174 0.000 1.375 211 G CA -0.587 44.718 45.100 0.342 0.000 0.890 211 G HN 0.029 nan 8.290 nan 0.000 0.476 212 I N 0.890 121.572 120.570 0.187 0.000 2.447 212 I HA 0.235 4.404 4.170 -0.001 0.000 0.287 212 I C 0.012 176.289 176.117 0.267 0.000 1.023 212 I CA -1.042 60.360 61.300 0.170 0.000 1.083 212 I CB 2.291 40.361 38.000 0.116 0.000 1.245 212 I HN 0.149 nan 8.210 nan 0.000 0.434 213 V N 5.187 125.281 119.914 0.301 0.000 2.539 213 V HA -0.050 4.069 4.120 -0.001 0.000 0.300 213 V C 0.800 176.996 176.094 0.171 0.000 1.019 213 V CA 0.836 63.332 62.300 0.327 0.000 1.160 213 V CB 0.647 32.631 31.823 0.268 0.000 0.901 213 V HN 0.985 nan 8.190 nan 0.000 0.481 214 S N 5.016 120.711 115.700 -0.009 0.000 3.386 214 S HA 0.401 4.870 4.470 -0.001 0.000 0.181 214 S C -0.124 174.546 174.600 0.117 0.000 0.763 214 S CA -0.098 58.195 58.200 0.156 0.000 0.847 214 S CB 0.592 63.874 63.200 0.136 0.000 0.980 214 S HN 0.860 nan 8.310 nan 0.000 0.676 215 W N 0.570 121.713 121.300 -0.262 0.000 3.038 215 W HA 0.737 5.397 4.660 -0.001 0.000 0.347 215 W C -0.333 176.004 176.519 -0.302 0.000 1.219 215 W CA -0.611 56.573 57.345 -0.268 0.000 1.142 215 W CB 0.446 29.741 29.460 -0.275 0.000 1.484 215 W HN 0.652 nan 8.180 nan 0.000 0.586 216 G N 0.219 109.066 108.800 0.077 0.000 2.550 216 G HA2 0.471 4.430 3.960 -0.001 0.000 0.293 216 G HA3 0.471 4.430 3.960 -0.001 0.000 0.293 216 G C -1.771 173.269 174.900 0.233 0.000 1.402 216 G CA -0.712 44.382 45.100 -0.009 0.000 0.784 216 G HN 0.493 nan 8.290 nan 0.000 0.482 220 c N 1.125 119.759 118.600 0.056 0.000 3.290 220 c HA 0.798 5.368 4.570 -0.001 0.000 0.206 220 c C -0.434 173.683 174.090 0.045 0.000 1.639 220 c CA -0.581 55.777 56.329 0.049 0.000 1.408 220 c CB -1.012 41.522 42.510 0.040 0.000 2.197 220 c HN 0.575 nan 8.230 nan 0.000 0.508 221 Q N 0.292 120.117 119.800 0.043 0.000 2.896 221 Q HA 0.127 4.466 4.340 -0.001 0.000 0.241 221 Q C -1.099 174.912 176.000 0.018 0.000 0.999 221 Q CA -0.404 55.416 55.803 0.029 0.000 0.912 221 Q CB 0.930 29.686 28.738 0.030 0.000 2.012 221 Q HN 0.560 nan 8.270 nan 0.000 0.489 222 K N 1.840 122.246 120.400 0.010 0.000 2.484 222 K HA -0.005 4.315 4.320 -0.001 0.000 0.280 222 K C 0.171 176.755 176.600 -0.026 0.000 1.013 222 K CA 0.560 56.848 56.287 0.002 0.000 1.029 222 K CB 0.203 32.703 32.500 0.001 0.000 0.902 222 K HN 0.588 nan 8.250 nan 0.000 0.481 223 N N 2.014 120.691 118.700 -0.038 0.000 2.778 223 N HA -0.160 4.579 4.740 -0.001 0.000 0.249 223 N C -1.218 174.177 175.510 -0.193 0.000 1.069 223 N CA 1.118 54.112 53.050 -0.094 0.000 0.831 223 N CB -0.406 38.028 38.487 -0.088 0.000 1.142 223 N HN 0.564 nan 8.380 nan 0.000 0.573 224 K N 0.316 120.635 120.400 -0.134 0.000 2.682 224 K HA 0.339 4.658 4.320 -0.001 0.000 0.189 224 K C -2.340 174.262 176.600 0.003 0.000 1.062 224 K CA -1.207 54.986 56.287 -0.156 0.000 0.997 224 K CB 1.876 34.366 32.500 -0.018 0.000 1.405 224 K HN 0.170 nan 8.250 nan 0.000 0.588 225 P HA 0.118 nan 4.420 nan 0.000 0.276 225 P C 0.359 177.677 177.300 0.031 0.000 1.261 225 P CA -0.285 62.844 63.100 0.049 0.000 0.800 225 P CB 0.792 32.510 31.700 0.029 0.000 1.066 226 G N -0.324 108.433 108.800 -0.072 0.000 2.432 226 G HA2 0.427 4.386 3.960 -0.001 0.000 0.257 226 G HA3 0.427 4.386 3.960 -0.001 0.000 0.257 226 G C -0.544 173.899 174.900 -0.761 0.000 1.238 226 G CA -0.346 44.510 45.100 -0.406 0.000 0.838 226 G HN 0.319 nan 8.290 nan 0.000 0.547 227 V N 2.319 121.512 119.914 -1.202 0.000 2.435 227 V HA 0.497 4.616 4.120 -0.001 0.000 0.290 227 V C -0.844 174.458 176.094 -1.321 0.000 1.030 227 V CA -0.630 60.903 62.300 -1.278 0.000 0.881 227 V CB 0.837 31.492 31.823 -1.946 0.000 0.983 227 V HN 0.637 nan 8.190 nan 0.000 0.445 228 Y N 0.612 120.497 120.300 -0.691 0.000 2.545 228 Y HA 0.515 5.065 4.550 -0.001 0.000 0.348 228 Y C 0.676 176.332 175.900 -0.407 0.000 1.002 228 Y CA -0.906 56.819 58.100 -0.624 0.000 1.039 228 Y CB 1.919 39.750 38.460 -1.049 0.000 1.271 228 Y HN 0.532 nan 8.280 nan 0.000 0.467 229 T N 2.020 116.597 114.554 0.040 0.000 2.884 229 T HA 0.121 4.471 4.350 -0.001 0.000 0.298 229 T C -0.057 174.854 174.700 0.351 0.000 0.998 229 T CA -0.624 61.577 62.100 0.169 0.000 1.124 229 T CB 0.268 69.205 68.868 0.114 0.000 0.931 229 T HN 0.388 nan 8.240 nan 0.000 0.531 230 K N 3.663 124.332 120.400 0.449 0.000 2.150 230 K HA 0.244 4.563 4.320 -0.001 0.000 0.261 230 K C 0.940 177.781 176.600 0.402 0.000 1.127 230 K CA -0.305 56.281 56.287 0.498 0.000 0.989 230 K CB -0.204 32.521 32.500 0.375 0.000 1.475 230 K HN 0.377 nan 8.250 nan 0.000 0.391 231 V N 3.057 123.190 119.914 0.365 0.000 2.594 231 V HA -0.321 3.798 4.120 -0.001 0.000 0.253 231 V C 2.264 178.516 176.094 0.264 0.000 1.069 231 V CA 1.736 64.245 62.300 0.349 0.000 1.082 231 V CB -1.012 30.947 31.823 0.228 0.000 0.680 231 V HN 0.993 nan 8.190 nan 0.000 0.469 232 c N -0.086 118.593 118.600 0.133 0.000 2.419 232 c HA -0.107 4.463 4.570 -0.001 0.000 0.283 232 c C 2.068 176.152 174.090 -0.010 0.000 1.373 232 c CA 0.865 57.221 56.329 0.046 0.000 1.781 232 c CB -2.168 40.336 42.510 -0.009 0.000 1.886 232 c HN 0.647 nan 8.230 nan 0.000 0.520 233 N N -0.979 117.666 118.700 -0.093 0.000 2.515 233 N HA 0.034 4.773 4.740 -0.001 0.000 0.185 233 N C 0.411 175.601 175.510 -0.533 0.000 1.109 233 N CA 0.821 53.655 53.050 -0.361 0.000 0.903 233 N CB -0.067 38.075 38.487 -0.574 0.000 0.969 233 N HN 0.690 nan 8.380 nan 0.000 0.450 234 Y N -1.270 119.097 120.300 0.112 0.000 2.500 234 Y HA 0.210 4.759 4.550 -0.001 0.000 0.246 234 Y C 1.705 177.751 175.900 0.244 0.000 1.146 234 Y CA -0.300 57.928 58.100 0.212 0.000 1.230 234 Y CB 0.259 38.860 38.460 0.236 0.000 1.214 234 Y HN -0.150 nan 8.280 nan 0.000 0.526 235 V N 0.085 120.134 119.914 0.224 0.000 2.453 235 V HA -0.317 3.803 4.120 -0.001 0.000 0.252 235 V C 2.325 178.488 176.094 0.114 0.000 1.068 235 V CA 2.514 64.900 62.300 0.142 0.000 1.070 235 V CB -0.716 31.149 31.823 0.070 0.000 0.664 235 V HN 0.582 nan 8.190 nan 0.000 0.461 236 S N -1.580 114.201 115.700 0.135 0.000 2.458 236 S HA -0.178 4.292 4.470 -0.001 0.000 0.223 236 S C 1.637 176.323 174.600 0.145 0.000 1.019 236 S CA 0.707 58.966 58.200 0.099 0.000 0.937 236 S CB -0.595 62.650 63.200 0.075 0.000 0.788 236 S HN 0.746 nan 8.310 nan 0.000 0.511 237 W N 2.251 123.591 121.300 0.066 0.000 2.388 237 W HA 0.170 4.830 4.660 0.000 0.000 0.294 237 W C 1.509 178.031 176.519 0.005 0.000 1.212 237 W CA 0.940 58.322 57.345 0.062 0.000 1.271 237 W CB -0.240 29.323 29.460 0.171 0.000 1.126 237 W HN 0.252 nan 8.180 nan 0.000 0.535 238 I N 1.097 121.647 120.570 -0.034 0.000 2.142 238 I HA -0.325 3.844 4.170 -0.001 0.000 0.240 238 I C 2.524 178.393 176.117 -0.413 0.000 1.078 238 I CA 1.670 62.750 61.300 -0.366 0.000 1.343 238 I CB -0.709 37.241 38.000 -0.083 0.000 1.046 238 I HN -0.115 nan 8.210 nan 0.000 0.405 239 K N 0.228 120.498 120.400 -0.216 0.000 2.032 239 K HA -0.284 4.035 4.320 -0.001 0.000 0.209 239 K C 2.205 178.664 176.600 -0.235 0.000 1.048 239 K CA 1.802 57.967 56.287 -0.202 0.000 0.927 239 K CB -0.244 32.197 32.500 -0.099 0.000 0.712 239 K HN 0.181 nan 8.250 nan 0.000 0.441 240 Q N 0.621 120.298 119.800 -0.205 0.000 2.172 240 Q HA -0.071 4.268 4.340 -0.001 0.000 0.200 240 Q C 1.747 177.577 176.000 -0.283 0.000 0.964 240 Q CA 1.805 57.496 55.803 -0.186 0.000 0.855 240 Q CB -0.173 28.506 28.738 -0.099 0.000 0.918 240 Q HN 0.171 nan 8.270 nan 0.000 0.444 241 T N 1.507 115.774 114.554 -0.479 0.000 2.737 241 T HA -0.101 4.248 4.350 -0.001 0.000 0.265 241 T C 1.738 176.092 174.700 -0.576 0.000 1.038 241 T CA 1.536 63.292 62.100 -0.572 0.000 1.144 241 T CB -0.427 67.853 68.868 -0.980 0.000 0.866 241 T HN 0.608 nan 8.240 nan 0.000 0.434 242 I N 0.397 120.475 120.570 -0.820 0.000 2.394 242 I HA 0.011 4.180 4.170 -0.001 0.000 0.251 242 I C 2.640 178.535 176.117 -0.369 0.000 1.136 242 I CA 1.283 61.979 61.300 -1.007 0.000 1.425 242 I CB -0.630 36.500 38.000 -1.451 0.000 1.079 242 I HN 0.116 nan 8.210 nan 0.000 0.425 243 A N 1.728 124.385 122.820 -0.273 0.000 1.972 243 A HA -0.131 4.189 4.320 -0.001 0.000 0.219 243 A C 2.302 179.850 177.584 -0.059 0.000 1.169 243 A CA 2.043 54.004 52.037 -0.126 0.000 0.635 243 A CB -0.706 18.225 19.000 -0.114 0.000 0.810 243 A HN 0.665 nan 8.150 nan 0.000 0.446 244 S N -1.019 114.639 115.700 -0.071 0.000 2.554 244 S HA 0.243 4.712 4.470 -0.001 0.000 0.226 244 S C 0.407 175.029 174.600 0.035 0.000 0.980 244 S CA -0.712 57.478 58.200 -0.017 0.000 0.939 244 S CB 0.017 63.200 63.200 -0.029 0.000 0.832 244 S HN 0.525 nan 8.310 nan 0.000 0.486 245 N N 0.000 118.756 118.700 0.094 0.000 1.763 245 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 245 N CA 0.000 53.188 53.050 0.231 0.000 0.885 245 N CB 0.000 38.691 38.487 0.340 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667