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 1ql8_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 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 0.000 176.099 176.117 -0.029 0.000 1.063 16 I CA 0.000 61.281 61.300 -0.032 0.000 1.566 16 I CB 0.000 37.947 38.000 -0.089 0.000 1.214 17 V N 4.660 124.574 119.914 -0.000 0.000 2.488 17 V HA 0.590 4.710 4.120 -0.000 0.000 0.277 17 V C 1.335 177.442 176.094 0.022 0.000 1.046 17 V CA 0.813 63.115 62.300 0.004 0.000 0.986 17 V CB 0.918 32.750 31.823 0.016 0.000 0.989 17 V HN 1.122 nan 8.190 nan 0.000 0.475 18 G N 3.533 112.341 108.800 0.014 0.000 2.136 18 G HA2 -0.144 3.815 3.960 -0.000 0.000 0.242 18 G HA3 -0.144 3.815 3.960 -0.000 0.000 0.242 18 G C 0.481 175.409 174.900 0.047 0.000 0.989 18 G CA 0.031 45.147 45.100 0.026 0.000 0.682 18 G HN 1.285 nan 8.290 nan 0.000 0.522 19 G N -0.729 108.081 108.800 0.017 0.000 2.532 19 G HA2 0.829 4.789 3.960 -0.000 0.000 0.291 19 G HA3 0.829 4.789 3.960 -0.000 0.000 0.291 19 G C -0.307 174.627 174.900 0.057 0.000 1.349 19 G CA -0.359 44.732 45.100 -0.014 0.000 1.038 19 G HN 1.331 nan 8.290 nan 0.000 0.518 20 Y N -3.477 116.806 120.300 -0.029 0.000 2.609 20 Y HA 0.663 5.213 4.550 -0.000 0.000 0.342 20 Y C -0.065 175.807 175.900 -0.048 0.000 1.058 20 Y CA -1.401 56.680 58.100 -0.031 0.000 1.055 20 Y CB 0.586 39.032 38.460 -0.024 0.000 1.292 20 Y HN 0.428 nan 8.280 nan 0.000 0.476 21 T N 1.616 116.244 114.554 0.122 0.000 2.817 21 T HA 0.047 4.397 4.350 -0.000 0.000 0.295 21 T C 0.852 175.601 174.700 0.082 0.000 0.958 21 T CA -0.193 61.922 62.100 0.025 0.000 1.157 21 T CB 0.296 69.193 68.868 0.048 0.000 0.898 21 T HN 0.928 nan 8.240 nan 0.000 0.536 22 c N 2.688 121.235 118.600 -0.088 0.000 2.413 22 c HA 0.290 4.860 4.570 -0.000 0.000 0.276 22 c C 1.707 175.820 174.090 0.038 0.000 1.248 22 c CA 0.587 56.889 56.329 -0.045 0.000 1.742 22 c CB -1.638 40.765 42.510 -0.177 0.000 2.017 22 c HN 1.261 nan 8.230 nan 0.000 0.481 23 G N -0.605 108.198 108.800 0.004 0.000 3.067 23 G HA2 0.409 4.368 3.960 -0.000 0.000 0.686 23 G HA3 0.409 4.368 3.960 -0.000 0.000 0.686 23 G C -0.328 174.571 174.900 -0.001 0.000 1.119 23 G CA -0.453 44.658 45.100 0.018 0.000 0.790 23 G HN 1.236 nan 8.290 nan 0.000 0.605 24 A N 2.766 125.593 122.820 0.012 0.000 2.600 24 A HA 0.329 4.649 4.320 -0.000 0.000 0.253 24 A C 1.571 179.157 177.584 0.003 0.000 0.997 24 A CA 1.384 53.432 52.037 0.018 0.000 0.820 24 A CB -0.204 18.812 19.000 0.027 0.000 0.888 24 A HN 2.111 nan 8.150 nan 0.000 0.508 25 N N 1.068 119.768 118.700 -0.000 0.000 2.696 25 N HA -0.224 4.516 4.740 -0.000 0.000 0.249 25 N C 0.957 176.440 175.510 -0.045 0.000 1.090 25 N CA 1.558 54.597 53.050 -0.018 0.000 0.716 25 N CB -1.635 36.853 38.487 0.001 0.000 1.020 25 N HN 1.122 nan 8.380 nan 0.000 0.548 26 T N -4.309 110.208 114.554 -0.062 0.000 3.067 26 T HA 0.179 4.529 4.350 -0.000 0.000 0.257 26 T C 0.875 175.496 174.700 -0.130 0.000 1.105 26 T CA 0.408 62.472 62.100 -0.060 0.000 1.104 26 T CB 0.444 69.296 68.868 -0.025 0.000 0.925 26 T HN 0.031 nan 8.240 nan 0.000 0.498 27 V N 3.855 123.631 119.914 -0.230 0.000 2.271 27 V HA 0.300 4.420 4.120 -0.000 0.000 0.259 27 V C -1.490 174.304 176.094 -0.500 0.000 1.030 27 V CA -1.690 60.310 62.300 -0.499 0.000 0.957 27 V CB 1.040 32.574 31.823 -0.483 0.000 1.186 27 V HN 0.198 nan 8.190 nan 0.000 0.471 28 P HA -0.169 nan 4.420 nan 0.000 0.220 28 P C 1.251 178.498 177.300 -0.088 0.000 1.148 28 P CA 1.415 64.427 63.100 -0.147 0.000 0.803 28 P CB 0.108 31.786 31.700 -0.038 0.000 0.782 29 Y N -0.566 119.759 120.300 0.043 0.000 2.561 29 Y HA 0.263 4.813 4.550 -0.000 0.000 0.291 29 Y C 1.250 177.187 175.900 0.062 0.000 1.141 29 Y CA -0.967 57.163 58.100 0.050 0.000 1.303 29 Y CB -1.670 36.815 38.460 0.042 0.000 1.015 29 Y HN -0.094 nan 8.280 nan 0.000 0.547 30 Q N 2.611 122.368 119.800 -0.071 0.000 2.296 30 Q HA 0.424 4.764 4.340 -0.000 0.000 0.262 30 Q C -0.444 175.658 176.000 0.170 0.000 0.981 30 Q CA -0.418 55.423 55.803 0.063 0.000 0.905 30 Q CB 1.100 29.767 28.738 -0.119 0.000 1.186 30 Q HN 0.351 nan 8.270 nan 0.000 0.399 31 V N 0.812 120.854 119.914 0.213 0.000 3.046 31 V HA 0.833 4.953 4.120 -0.000 0.000 0.316 31 V C -0.676 175.556 176.094 0.230 0.000 1.104 31 V CA -0.830 61.588 62.300 0.197 0.000 1.006 31 V CB 2.090 33.983 31.823 0.117 0.000 1.058 31 V HN 0.692 nan 8.190 nan 0.000 0.440 32 S N 2.205 117.968 115.700 0.105 0.000 2.498 32 S HA 0.635 5.105 4.470 -0.000 0.000 0.317 32 S C -0.660 173.820 174.600 -0.200 0.000 1.090 32 S CA -0.710 57.492 58.200 0.002 0.000 1.089 32 S CB 0.535 63.627 63.200 -0.180 0.000 0.997 32 S HN 0.770 nan 8.310 nan 0.000 0.470 33 L N 5.891 126.860 121.223 -0.422 0.000 2.312 33 L HA 0.366 4.706 4.340 -0.000 0.000 0.287 33 L C 0.892 177.273 176.870 -0.815 0.000 1.091 33 L CA -0.408 54.055 54.840 -0.629 0.000 0.846 33 L CB 0.157 41.684 42.059 -0.886 0.000 1.219 33 L HN 0.676 nan 8.230 nan 0.000 0.439 38 G N 1.008 109.723 108.800 -0.142 0.000 2.604 38 G HA2 -0.091 3.868 3.960 -0.000 0.000 0.205 38 G HA3 -0.091 3.868 3.960 -0.000 0.000 0.205 38 G C -0.279 174.670 174.900 0.082 0.000 1.186 38 G CA 0.500 45.613 45.100 0.021 0.000 0.753 38 G HN 1.650 nan 8.290 nan 0.000 0.526 39 Y N -0.257 120.039 120.300 -0.007 0.000 2.634 39 Y HA 0.831 5.381 4.550 -0.000 0.000 0.340 39 Y C -0.143 175.789 175.900 0.054 0.000 1.058 39 Y CA -1.773 56.326 58.100 -0.002 0.000 1.081 39 Y CB 0.345 38.802 38.460 -0.005 0.000 1.295 39 Y HN 0.476 nan 8.280 nan 0.000 0.487 40 H N 1.611 120.636 119.070 -0.075 0.000 2.819 40 H HA 0.272 4.827 4.556 -0.000 0.000 0.303 40 H C -0.182 175.133 175.328 -0.022 0.000 1.058 40 H CA -0.258 55.682 56.048 -0.179 0.000 1.471 40 H CB 0.462 30.107 29.762 -0.196 0.000 1.480 40 H HN 0.683 nan 8.280 nan 0.000 0.517 41 F N 1.307 120.884 119.950 -0.622 0.000 2.637 41 F HA 0.411 4.938 4.527 -0.000 0.000 0.284 41 F C -0.134 175.451 175.800 -0.359 0.000 1.105 41 F CA -0.638 57.161 58.000 -0.336 0.000 1.356 41 F CB 0.091 38.933 39.000 -0.264 0.000 1.096 41 F HN 0.404 nan 8.300 nan 0.000 0.616 42 c N 0.580 118.509 118.600 -1.119 0.000 3.291 42 c HA 0.814 5.384 4.570 -0.000 0.000 0.316 42 c C 0.728 174.525 174.090 -0.489 0.000 1.391 42 c CA -0.495 55.477 56.329 -0.594 0.000 1.394 42 c CB 1.166 43.425 42.510 -0.418 0.000 1.744 42 c HN 0.684 nan 8.230 nan 0.000 0.461 43 G N -0.389 108.362 108.800 -0.081 0.000 2.642 43 G HA2 0.846 4.806 3.960 -0.000 0.000 0.291 43 G HA3 0.846 4.806 3.960 -0.000 0.000 0.291 43 G C -0.339 174.576 174.900 0.024 0.000 1.345 43 G CA 0.081 45.243 45.100 0.104 0.000 1.043 43 G HN 1.484 nan 8.290 nan 0.000 0.528 44 G N -2.075 106.783 108.800 0.096 0.000 2.356 44 G HA2 0.503 4.463 3.960 -0.000 0.000 0.294 44 G HA3 0.503 4.463 3.960 -0.000 0.000 0.294 44 G C -1.379 173.606 174.900 0.141 0.000 1.423 44 G CA -0.226 44.924 45.100 0.083 0.000 0.806 44 G HN 0.880 nan 8.290 nan 0.000 0.527 45 S N -0.995 114.787 115.700 0.137 0.000 2.536 45 S HA 0.651 5.121 4.470 -0.000 0.000 0.298 45 S C -1.021 173.671 174.600 0.154 0.000 1.083 45 S CA -0.523 57.784 58.200 0.178 0.000 0.995 45 S CB 1.764 65.034 63.200 0.116 0.000 1.058 45 S HN 0.751 nan 8.310 nan 0.000 0.488 46 L N 4.312 125.644 121.223 0.182 0.000 2.257 46 L HA 0.505 4.844 4.340 -0.000 0.000 0.290 46 L C 0.599 177.546 176.870 0.129 0.000 1.044 46 L CA -0.056 54.874 54.840 0.152 0.000 0.810 46 L CB 0.332 42.481 42.059 0.150 0.000 1.193 46 L HN 0.815 nan 8.230 nan 0.000 0.425 47 I N 1.847 122.491 120.570 0.122 0.000 3.228 47 I HA 0.257 4.427 4.170 -0.000 0.000 0.279 47 I C 0.384 176.554 176.117 0.089 0.000 1.221 47 I CA 0.065 61.416 61.300 0.085 0.000 1.458 47 I CB -0.199 37.843 38.000 0.071 0.000 1.105 47 I HN 0.674 nan 8.210 nan 0.000 0.445 48 N N 0.058 118.835 118.700 0.128 0.000 3.116 48 N HA 0.085 4.825 4.740 -0.000 0.000 0.244 48 N C 0.063 175.649 175.510 0.128 0.000 1.485 48 N CA 0.018 53.140 53.050 0.119 0.000 0.884 48 N CB 1.265 39.824 38.487 0.120 0.000 1.415 48 N HN -0.116 nan 8.380 nan 0.000 0.524 49 S N 0.306 116.066 115.700 0.100 0.000 2.399 49 S HA -0.270 4.200 4.470 -0.000 0.000 0.235 49 S C 1.124 175.757 174.600 0.055 0.000 1.063 49 S CA 1.976 60.219 58.200 0.072 0.000 1.070 49 S CB -0.417 62.819 63.200 0.060 0.000 0.904 49 S HN 0.696 nan 8.310 nan 0.000 0.456 50 Q N -1.898 117.950 119.800 0.080 0.000 2.189 50 Q HA 0.225 4.565 4.340 -0.000 0.000 0.223 50 Q C -0.834 175.051 176.000 -0.192 0.000 0.828 50 Q CA -0.214 55.555 55.803 -0.056 0.000 0.967 50 Q CB 0.621 29.297 28.738 -0.102 0.000 1.139 50 Q HN 0.506 nan 8.270 nan 0.000 0.497 51 W N 0.732 122.036 121.300 0.006 0.000 2.702 51 W HA 0.554 5.214 4.660 -0.000 0.000 0.331 51 W C -0.744 175.785 176.519 0.017 0.000 1.049 51 W CA -0.639 56.708 57.345 0.003 0.000 1.230 51 W CB 1.499 30.951 29.460 -0.014 0.000 1.408 51 W HN -0.326 nan 8.180 nan 0.000 0.492 52 V N 3.965 124.020 119.914 0.235 0.000 2.555 52 V HA 0.533 4.653 4.120 -0.000 0.000 0.302 52 V C -0.755 175.451 176.094 0.187 0.000 1.038 52 V CA -1.179 61.218 62.300 0.163 0.000 0.887 52 V CB 1.668 33.540 31.823 0.082 0.000 0.991 52 V HN 0.322 nan 8.190 nan 0.000 0.434 53 V N 4.078 124.082 119.914 0.149 0.000 2.513 53 V HA 0.887 5.007 4.120 -0.000 0.000 0.299 53 V C -0.071 176.079 176.094 0.094 0.000 1.035 53 V CA 0.492 62.874 62.300 0.138 0.000 0.889 53 V CB 1.951 33.851 31.823 0.127 0.000 0.988 53 V HN 1.045 nan 8.190 nan 0.000 0.440 54 S N 4.120 119.864 115.700 0.074 0.000 2.973 54 S HA 0.873 5.343 4.470 -0.000 0.000 0.317 54 S C -0.630 173.954 174.600 -0.026 0.000 1.196 54 S CA -0.014 58.197 58.200 0.018 0.000 0.894 54 S CB 1.521 64.716 63.200 -0.007 0.000 1.292 54 S HN 1.543 nan 8.310 nan 0.000 0.614 55 A N 0.603 123.363 122.820 -0.100 0.000 2.301 55 A HA 0.752 5.072 4.320 -0.000 0.000 0.312 55 A C 1.069 178.519 177.584 -0.223 0.000 1.182 55 A CA 0.142 52.070 52.037 -0.182 0.000 0.826 55 A CB 0.580 19.399 19.000 -0.302 0.000 1.134 55 A HN 1.325 nan 8.150 nan 0.000 0.501 56 A N 1.112 123.731 122.820 -0.334 0.000 2.019 56 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 56 A C 1.701 179.047 177.584 -0.397 0.000 1.164 56 A CA 1.765 53.489 52.037 -0.522 0.000 0.644 56 A CB -0.949 17.336 19.000 -1.190 0.000 0.805 56 A HN 1.083 nan 8.150 nan 0.000 0.449 57 H N -2.649 116.269 119.070 -0.253 0.000 2.556 57 H HA 0.038 4.593 4.556 -0.000 0.000 0.268 57 H C 0.993 176.386 175.328 0.108 0.000 0.996 57 H CA 1.085 57.151 56.048 0.030 0.000 1.157 57 H CB -0.355 29.479 29.762 0.121 0.000 1.355 57 H HN 0.393 nan 8.280 nan 0.000 0.597 58 c N 0.924 119.478 118.600 -0.077 0.000 2.906 58 c HA 0.109 4.679 4.570 -0.000 0.000 0.274 58 c C 0.602 174.816 174.090 0.207 0.000 1.257 58 c CA -0.696 55.681 56.329 0.080 0.000 1.695 58 c CB -2.083 40.407 42.510 -0.034 0.000 1.958 58 c HN 0.563 nan 8.230 nan 0.000 0.619 59 Y N 3.215 123.536 120.300 0.035 0.000 2.632 59 Y HA 0.242 4.792 4.550 -0.000 0.000 0.329 59 Y C 0.391 176.295 175.900 0.008 0.000 1.174 59 Y CA 1.090 59.211 58.100 0.035 0.000 1.469 59 Y CB -0.013 38.460 38.460 0.021 0.000 1.242 59 Y HN 0.257 nan 8.280 nan 0.000 0.540 60 K N 4.132 124.211 120.400 -0.535 0.000 2.527 60 K HA 0.376 4.696 4.320 -0.000 0.000 0.260 60 K C -1.415 174.815 176.600 -0.616 0.000 0.937 60 K CA -0.800 55.194 56.287 -0.487 0.000 0.826 60 K CB 1.913 34.109 32.500 -0.507 0.000 1.359 60 K HN 0.559 nan 8.250 nan 0.000 0.434 61 S N 1.155 116.604 115.700 -0.419 0.000 2.513 61 S HA 0.527 4.997 4.470 -0.000 0.000 0.276 61 S C -0.071 174.408 174.600 -0.202 0.000 1.254 61 S CA 0.906 58.928 58.200 -0.297 0.000 1.053 61 S CB 0.567 63.679 63.200 -0.146 0.000 0.958 61 S HN 0.918 nan 8.310 nan 0.000 0.491 62 G N 4.735 113.439 108.800 -0.160 0.000 2.623 62 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.281 62 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.281 62 G C -0.431 174.406 174.900 -0.104 0.000 1.087 62 G CA -0.128 44.905 45.100 -0.112 0.000 1.244 62 G HN 0.732 nan 8.290 nan 0.000 0.544 63 I N 0.244 120.764 120.570 -0.082 0.000 2.525 63 I HA 0.495 4.665 4.170 -0.000 0.000 0.301 63 I C 0.467 176.554 176.117 -0.049 0.000 0.992 63 I CA -0.778 60.506 61.300 -0.027 0.000 1.162 63 I CB 2.067 40.072 38.000 0.008 0.000 1.332 63 I HN 0.366 nan 8.210 nan 0.000 0.458 64 Q N 4.996 124.759 119.800 -0.061 0.000 2.341 64 Q HA 0.401 4.741 4.340 -0.000 0.000 0.268 64 Q C -1.661 174.276 176.000 -0.104 0.000 1.013 64 Q CA -0.645 55.109 55.803 -0.081 0.000 0.798 64 Q CB 2.008 30.676 28.738 -0.116 0.000 1.253 64 Q HN 0.504 nan 8.270 nan 0.000 0.457 65 V N 5.521 125.401 119.914 -0.057 0.000 2.389 65 V HA 0.303 4.423 4.120 -0.000 0.000 0.264 65 V C 0.157 176.267 176.094 0.027 0.000 1.049 65 V CA -0.185 62.090 62.300 -0.042 0.000 0.932 65 V CB 0.637 32.448 31.823 -0.021 0.000 1.011 65 V HN 0.645 nan 8.190 nan 0.000 0.475 66 R N 5.267 125.760 120.500 -0.010 0.000 2.207 66 R HA 0.604 4.944 4.340 -0.000 0.000 0.334 66 R C -1.045 175.359 176.300 0.174 0.000 1.013 66 R CA -0.542 55.641 56.100 0.138 0.000 0.858 66 R CB 1.025 31.217 30.300 -0.180 0.000 1.094 66 R HN 0.475 nan 8.270 nan 0.000 0.457 70 E N 0.375 120.681 120.200 0.177 0.000 2.216 70 E HA 0.379 4.729 4.350 -0.000 0.000 0.279 70 E C 0.017 176.830 176.600 0.356 0.000 0.997 70 E CA -0.384 56.141 56.400 0.208 0.000 0.817 70 E CB 2.605 32.361 29.700 0.093 0.000 1.096 70 E HN 0.191 nan 8.360 nan 0.000 0.393 71 D N 1.593 122.171 120.400 0.297 0.000 3.208 71 D HA -0.075 4.565 4.640 -0.000 0.000 0.281 71 D C -0.042 176.509 176.300 0.419 0.000 1.328 71 D CA 0.083 54.272 54.000 0.315 0.000 1.102 71 D CB 0.429 41.318 40.800 0.148 0.000 1.267 71 D HN 0.250 nan 8.370 nan 0.000 0.405 72 N N 1.058 119.899 118.700 0.234 0.000 2.485 72 N HA 0.115 4.855 4.740 -0.000 0.000 0.243 72 N C 1.367 176.902 175.510 0.042 0.000 0.987 72 N CA -0.182 52.974 53.050 0.177 0.000 0.940 72 N CB 0.868 39.418 38.487 0.105 0.000 1.122 72 N HN 0.408 nan 8.380 nan 0.000 0.509 73 I N 1.038 121.526 120.570 -0.137 0.000 2.394 73 I HA -0.110 4.060 4.170 -0.000 0.000 0.251 73 I C 1.043 177.050 176.117 -0.183 0.000 1.136 73 I CA 0.885 61.960 61.300 -0.375 0.000 1.425 73 I CB -0.141 37.361 38.000 -0.829 0.000 1.079 73 I HN 0.257 nan 8.210 nan 0.000 0.425 74 N N 1.265 119.909 118.700 -0.094 0.000 2.457 74 N HA 0.101 4.841 4.740 -0.000 0.000 0.180 74 N C 0.153 175.659 175.510 -0.007 0.000 1.050 74 N CA 0.574 53.599 53.050 -0.043 0.000 0.906 74 N CB 0.766 39.244 38.487 -0.014 0.000 0.968 74 N HN 0.248 nan 8.380 nan 0.000 0.445 75 V N 1.466 121.386 119.914 0.010 0.000 2.540 75 V HA 0.224 4.344 4.120 -0.000 0.000 0.302 75 V C 0.214 176.334 176.094 0.044 0.000 1.035 75 V CA -0.784 61.533 62.300 0.028 0.000 0.873 75 V CB 2.540 34.383 31.823 0.032 0.000 0.992 75 V HN -0.251 nan 8.190 nan 0.000 0.428 76 V N 4.623 124.567 119.914 0.051 0.000 2.302 76 V HA 0.086 4.206 4.120 -0.000 0.000 0.244 76 V C 1.088 177.200 176.094 0.030 0.000 1.160 76 V CA 0.086 62.423 62.300 0.062 0.000 1.127 76 V CB -0.470 31.391 31.823 0.063 0.000 1.253 76 V HN 1.015 nan 8.190 nan 0.000 0.496 77 E N 3.183 123.402 120.200 0.032 0.000 2.438 77 E HA 0.205 4.555 4.350 -0.000 0.000 0.192 77 E C 1.878 178.478 176.600 -0.001 0.000 1.110 77 E CA 0.494 56.907 56.400 0.020 0.000 0.893 77 E CB -0.123 29.597 29.700 0.034 0.000 0.990 77 E HN 0.877 nan 8.360 nan 0.000 0.490 78 G N 1.653 110.439 108.800 -0.022 0.000 2.238 78 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.270 78 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.270 78 G C 0.922 175.783 174.900 -0.064 0.000 0.977 78 G CA 0.707 45.778 45.100 -0.050 0.000 0.639 78 G HN 0.406 nan 8.290 nan 0.000 0.544 79 N N 0.766 119.440 118.700 -0.044 0.000 2.336 79 N HA 0.110 4.850 4.740 -0.000 0.000 0.189 79 N C 0.443 175.914 175.510 -0.065 0.000 1.113 79 N CA 0.488 53.514 53.050 -0.040 0.000 0.858 79 N CB 0.300 38.783 38.487 -0.006 0.000 0.970 79 N HN 0.579 nan 8.380 nan 0.000 0.471 80 E N 1.045 121.173 120.200 -0.120 0.000 2.392 80 E HA 0.187 4.536 4.350 -0.000 0.000 0.259 80 E C -0.200 176.171 176.600 -0.382 0.000 1.108 80 E CA 0.358 56.633 56.400 -0.209 0.000 0.916 80 E CB 0.694 30.208 29.700 -0.309 0.000 0.989 80 E HN 0.062 nan 8.360 nan 0.000 0.432 81 Q N 1.207 120.800 119.800 -0.346 0.000 2.275 81 Q HA 0.349 4.689 4.340 -0.000 0.000 0.258 81 Q C -1.267 174.707 176.000 -0.043 0.000 0.960 81 Q CA -0.187 55.458 55.803 -0.264 0.000 0.801 81 Q CB 1.401 30.090 28.738 -0.081 0.000 1.302 81 Q HN 0.472 nan 8.270 nan 0.000 0.433 82 F N 3.860 123.791 119.950 -0.032 0.000 2.347 82 F HA 0.536 5.063 4.527 -0.000 0.000 0.366 82 F C -0.008 175.767 175.800 -0.042 0.000 1.107 82 F CA -0.923 57.052 58.000 -0.041 0.000 1.058 82 F CB 0.937 39.911 39.000 -0.044 0.000 1.236 82 F HN 0.278 nan 8.300 nan 0.000 0.456 83 I N 2.457 123.107 120.570 0.134 0.000 2.378 83 I HA 0.259 4.429 4.170 -0.000 0.000 0.291 83 I C -0.038 176.085 176.117 0.009 0.000 0.992 83 I CA -0.583 60.743 61.300 0.043 0.000 1.154 83 I CB 1.767 39.770 38.000 0.006 0.000 1.315 83 I HN 0.437 nan 8.210 nan 0.000 0.448 84 S N 4.067 119.762 115.700 -0.008 0.000 2.579 84 S HA 0.424 4.894 4.470 -0.000 0.000 0.275 84 S C 0.331 174.895 174.600 -0.061 0.000 1.345 84 S CA -0.794 57.386 58.200 -0.033 0.000 1.031 84 S CB 1.068 64.249 63.200 -0.031 0.000 0.892 84 S HN 0.725 nan 8.310 nan 0.000 0.529 85 A N 1.617 124.395 122.820 -0.071 0.000 2.366 85 A HA 0.476 4.796 4.320 -0.000 0.000 0.272 85 A C 1.184 178.710 177.584 -0.096 0.000 1.135 85 A CA -0.318 51.661 52.037 -0.095 0.000 0.804 85 A CB 0.184 19.133 19.000 -0.084 0.000 1.064 85 A HN 0.902 nan 8.150 nan 0.000 0.499 86 S N 1.914 117.536 115.700 -0.129 0.000 2.475 86 S HA 0.208 4.678 4.470 -0.000 0.000 0.224 86 S C 0.546 175.095 174.600 -0.086 0.000 1.042 86 S CA 0.328 58.464 58.200 -0.107 0.000 0.935 86 S CB 0.010 63.135 63.200 -0.125 0.000 0.801 86 S HN 0.666 nan 8.310 nan 0.000 0.509 87 K N 0.659 120.991 120.400 -0.113 0.000 2.498 87 K HA 0.596 4.916 4.320 -0.000 0.000 0.254 87 K C -1.639 174.970 176.600 0.015 0.000 0.933 87 K CA -0.421 55.847 56.287 -0.032 0.000 0.806 87 K CB 2.313 34.803 32.500 -0.017 0.000 1.301 87 K HN 0.009 nan 8.250 nan 0.000 0.432 88 S N 2.242 118.014 115.700 0.120 0.000 2.605 88 S HA 0.507 4.977 4.470 -0.000 0.000 0.308 88 S C -0.531 174.247 174.600 0.296 0.000 1.113 88 S CA -0.677 57.652 58.200 0.215 0.000 1.049 88 S CB 0.527 63.861 63.200 0.223 0.000 1.001 88 S HN 0.413 nan 8.310 nan 0.000 0.480 89 I N 3.449 124.202 120.570 0.304 0.000 2.464 89 I HA 0.306 4.476 4.170 -0.000 0.000 0.277 89 I C -0.490 175.821 176.117 0.323 0.000 1.040 89 I CA -0.665 60.809 61.300 0.289 0.000 1.153 89 I CB 1.228 39.392 38.000 0.275 0.000 1.274 89 I HN 0.263 nan 8.210 nan 0.000 0.469 90 V N 4.748 124.787 119.914 0.210 0.000 2.732 90 V HA 0.118 4.237 4.120 -0.000 0.000 0.297 90 V C 0.730 176.920 176.094 0.161 0.000 1.060 90 V CA -0.526 61.848 62.300 0.123 0.000 1.038 90 V CB 1.069 32.846 31.823 -0.077 0.000 1.003 90 V HN 0.592 nan 8.190 nan 0.000 0.481 91 H N 7.008 126.038 119.070 -0.067 0.000 3.001 91 H HA 0.039 4.595 4.556 -0.000 0.000 0.334 91 H C -1.410 173.880 175.328 -0.063 0.000 1.034 91 H CA -0.955 54.935 56.048 -0.263 0.000 1.420 91 H CB 1.708 31.123 29.762 -0.580 0.000 1.405 91 H HN 0.428 nan 8.280 nan 0.000 0.593 92 P HA -0.099 nan 4.420 nan 0.000 0.217 92 P C 0.829 178.127 177.300 -0.004 0.000 1.150 92 P CA 0.932 63.957 63.100 -0.124 0.000 0.832 92 P CB 0.317 31.919 31.700 -0.163 0.000 0.787 93 S N -1.637 114.127 115.700 0.108 0.000 2.671 93 S HA 0.020 4.490 4.470 -0.000 0.000 0.220 93 S C 0.485 175.192 174.600 0.179 0.000 0.951 93 S CA -0.583 57.720 58.200 0.172 0.000 0.932 93 S CB -1.163 62.166 63.200 0.215 0.000 0.777 93 S HN 0.236 nan 8.310 nan 0.000 0.508 94 Y N 3.464 123.814 120.300 0.084 0.000 2.620 94 Y HA 0.157 4.707 4.550 -0.000 0.000 0.330 94 Y C 0.155 176.042 175.900 -0.020 0.000 1.186 94 Y CA -0.076 58.026 58.100 0.003 0.000 1.467 94 Y CB 0.299 38.751 38.460 -0.014 0.000 1.262 94 Y HN 0.044 nan 8.280 nan 0.000 0.550 95 N N 3.748 122.049 118.700 -0.665 0.000 2.442 95 N HA 0.065 4.805 4.740 -0.000 0.000 0.274 95 N C 0.247 175.253 175.510 -0.839 0.000 1.002 95 N CA 0.126 52.797 53.050 -0.632 0.000 0.910 95 N CB 1.667 39.983 38.487 -0.285 0.000 1.244 95 N HN 0.822 nan 8.380 nan 0.000 0.492 96 S N 3.257 118.473 115.700 -0.806 0.000 2.402 96 S HA -0.112 4.358 4.470 -0.000 0.000 0.229 96 S C 1.192 175.633 174.600 -0.265 0.000 1.021 96 S CA 0.989 58.922 58.200 -0.445 0.000 0.974 96 S CB -0.299 62.766 63.200 -0.225 0.000 0.800 96 S HN 0.671 nan 8.310 nan 0.000 0.484 97 N N 1.710 120.256 118.700 -0.257 0.000 2.080 97 N HA -0.077 4.663 4.740 -0.000 0.000 0.189 97 N C 1.976 177.331 175.510 -0.257 0.000 1.036 97 N CA 1.906 54.828 53.050 -0.213 0.000 0.846 97 N CB -0.470 37.914 38.487 -0.171 0.000 1.015 97 N HN 0.752 nan 8.380 nan 0.000 0.423 98 T N -1.360 113.042 114.554 -0.253 0.000 3.054 98 T HA 0.185 4.535 4.350 -0.000 0.000 0.259 98 T C 0.964 175.474 174.700 -0.316 0.000 1.092 98 T CA 0.039 61.978 62.100 -0.268 0.000 1.121 98 T CB -0.116 68.652 68.868 -0.167 0.000 0.912 98 T HN 0.213 nan 8.240 nan 0.000 0.489 99 L N 0.866 121.953 121.223 -0.226 0.000 4.089 99 L HA -0.168 4.172 4.340 -0.000 0.000 0.408 99 L C 0.240 177.163 176.870 0.089 0.000 1.184 99 L CA 0.082 54.895 54.840 -0.045 0.000 0.947 99 L CB -2.126 39.780 42.059 -0.255 0.000 2.066 99 L HN 0.594 nan 8.230 nan 0.000 0.851 100 N N 1.037 119.758 118.700 0.035 0.000 2.499 100 N HA 0.188 4.928 4.740 -0.000 0.000 0.281 100 N C 0.438 176.025 175.510 0.130 0.000 1.098 100 N CA 0.243 53.339 53.050 0.076 0.000 0.979 100 N CB 0.419 38.916 38.487 0.018 0.000 1.121 100 N HN 0.344 nan 8.380 nan 0.000 0.466 101 N N 1.490 120.234 118.700 0.074 0.000 2.783 101 N HA -0.189 4.551 4.740 -0.000 0.000 0.247 101 N C -1.422 174.030 175.510 -0.097 0.000 1.089 101 N CA 0.228 53.200 53.050 -0.129 0.000 0.690 101 N CB -0.727 37.639 38.487 -0.202 0.000 0.991 101 N HN 0.625 nan 8.380 nan 0.000 0.552 102 D N 1.331 121.710 120.400 -0.034 0.000 2.801 102 D HA 0.288 4.927 4.640 -0.000 0.000 0.232 102 D C -0.402 175.746 176.300 -0.254 0.000 1.128 102 D CA 0.195 54.127 54.000 -0.112 0.000 1.003 102 D CB 0.077 40.948 40.800 0.118 0.000 1.110 102 D HN 0.435 nan 8.370 nan 0.000 0.477 103 I N 0.900 121.235 120.570 -0.392 0.000 2.647 103 I HA 0.469 4.639 4.170 -0.000 0.000 0.295 103 I C -1.507 174.518 176.117 -0.154 0.000 1.078 103 I CA -0.969 60.135 61.300 -0.325 0.000 1.048 103 I CB 1.586 39.219 38.000 -0.612 0.000 1.239 103 I HN 0.027 nan 8.210 nan 0.000 0.421 104 M N 7.862 127.479 119.600 0.028 0.000 2.421 104 M HA 0.509 4.988 4.480 -0.000 0.000 0.287 104 M C -2.326 174.122 176.300 0.247 0.000 1.183 104 M CA -0.622 54.781 55.300 0.171 0.000 0.916 104 M CB 2.213 34.869 32.600 0.092 0.000 1.701 104 M HN 0.533 nan 8.290 nan 0.000 0.470 105 L N 5.084 126.502 121.223 0.325 0.000 2.329 105 L HA 0.653 4.993 4.340 -0.000 0.000 0.279 105 L C -1.129 175.951 176.870 0.350 0.000 1.014 105 L CA -0.642 54.394 54.840 0.326 0.000 0.814 105 L CB 2.111 44.316 42.059 0.243 0.000 1.257 105 L HN 0.674 nan 8.230 nan 0.000 0.424 106 I N 3.141 123.884 120.570 0.289 0.000 2.465 106 I HA 0.361 4.531 4.170 -0.000 0.000 0.291 106 I C -0.368 175.660 176.117 -0.148 0.000 1.014 106 I CA -0.637 60.719 61.300 0.092 0.000 1.093 106 I CB 2.067 40.088 38.000 0.036 0.000 1.267 106 I HN 0.477 nan 8.210 nan 0.000 0.431 107 K N 6.723 126.817 120.400 -0.511 0.000 2.183 107 K HA 0.561 4.881 4.320 -0.000 0.000 0.274 107 K C -0.899 175.387 176.600 -0.523 0.000 1.009 107 K CA -0.606 55.053 56.287 -1.048 0.000 0.888 107 K CB 1.079 32.705 32.500 -1.456 0.000 1.078 107 K HN 0.554 nan 8.250 nan 0.000 0.459 108 L N 4.560 125.518 121.223 -0.442 0.000 2.397 108 L HA 0.109 4.449 4.340 -0.000 0.000 0.271 108 L C 1.691 178.434 176.870 -0.212 0.000 1.148 108 L CA -0.019 54.679 54.840 -0.237 0.000 0.825 108 L CB 0.784 42.749 42.059 -0.157 0.000 1.117 108 L HN 0.788 nan 8.230 nan 0.000 0.456 109 K N 1.259 121.577 120.400 -0.137 0.000 2.103 109 K HA -0.113 4.207 4.320 -0.000 0.000 0.207 109 K C 0.450 176.998 176.600 -0.087 0.000 1.048 109 K CA 1.265 57.489 56.287 -0.104 0.000 0.930 109 K CB 0.246 32.705 32.500 -0.068 0.000 0.716 109 K HN 0.790 nan 8.250 nan 0.000 0.444 110 S N -1.406 114.248 115.700 -0.077 0.000 2.627 110 S HA 0.659 5.129 4.470 -0.000 0.000 0.283 110 S C -0.879 173.687 174.600 -0.056 0.000 1.127 110 S CA -0.974 57.192 58.200 -0.057 0.000 0.863 110 S CB 1.836 65.014 63.200 -0.037 0.000 1.121 110 S HN 0.205 nan 8.310 nan 0.000 0.479 111 A N 0.906 123.703 122.820 -0.039 0.000 2.440 111 A HA 0.674 4.994 4.320 -0.000 0.000 0.251 111 A C 0.684 178.259 177.584 -0.015 0.000 1.089 111 A CA -0.087 51.936 52.037 -0.024 0.000 0.779 111 A CB -0.576 18.420 19.000 -0.007 0.000 1.022 111 A HN 1.600 nan 8.150 nan 0.000 0.492 112 A N 2.489 125.306 122.820 -0.005 0.000 2.425 112 A HA 0.509 4.829 4.320 -0.000 0.000 0.249 112 A C 0.634 178.222 177.584 0.007 0.000 1.084 112 A CA -0.147 51.892 52.037 0.004 0.000 0.781 112 A CB -0.005 19.006 19.000 0.020 0.000 1.019 112 A HN 0.901 nan 8.150 nan 0.000 0.490 113 S N 2.239 117.939 115.700 0.000 0.000 2.400 113 S HA 0.347 4.817 4.470 -0.000 0.000 0.295 113 S C 0.060 174.666 174.600 0.009 0.000 1.113 113 S CA -0.263 57.937 58.200 0.001 0.000 1.064 113 S CB -0.223 62.971 63.200 -0.010 0.000 0.990 113 S HN 0.507 nan 8.310 nan 0.000 0.502 114 L N 4.501 125.734 121.223 0.018 0.000 2.397 114 L HA 0.366 4.706 4.340 -0.000 0.000 0.271 114 L C 0.620 177.501 176.870 0.019 0.000 1.148 114 L CA -0.257 54.598 54.840 0.026 0.000 0.825 114 L CB 0.214 42.293 42.059 0.034 0.000 1.117 114 L HN 0.758 nan 8.230 nan 0.000 0.456 115 N N -0.779 117.933 118.700 0.021 0.000 3.710 115 N HA 0.130 4.870 4.740 -0.000 0.000 0.336 115 N C 0.253 175.774 175.510 0.019 0.000 1.321 115 N CA -0.090 52.969 53.050 0.015 0.000 0.636 115 N CB 0.032 38.523 38.487 0.007 0.000 3.379 115 N HN 0.281 nan 8.380 nan 0.000 0.492 116 S N -0.979 114.729 115.700 0.014 0.000 2.421 116 S HA 0.151 4.621 4.470 -0.000 0.000 0.224 116 S C 1.568 176.175 174.600 0.011 0.000 1.035 116 S CA 0.438 58.646 58.200 0.013 0.000 0.953 116 S CB -0.206 63.000 63.200 0.009 0.000 0.810 116 S HN 0.366 nan 8.310 nan 0.000 0.497 117 R N 0.883 121.389 120.500 0.010 0.000 2.161 117 R HA 0.352 4.692 4.340 -0.000 0.000 0.213 117 R C -0.158 176.152 176.300 0.017 0.000 1.055 117 R CA 0.284 56.390 56.100 0.011 0.000 0.996 117 R CB -0.188 30.119 30.300 0.012 0.000 0.901 117 R HN 0.296 nan 8.270 nan 0.000 0.456 118 V N 0.489 120.417 119.914 0.024 0.000 2.376 118 V HA 0.785 4.904 4.120 -0.000 0.000 0.287 118 V C -0.732 175.392 176.094 0.050 0.000 1.015 118 V CA -0.727 61.596 62.300 0.039 0.000 0.834 118 V CB 1.328 33.172 31.823 0.035 0.000 1.001 118 V HN 0.249 nan 8.190 nan 0.000 0.428 119 A N 3.741 126.605 122.820 0.075 0.000 2.587 119 A HA 0.900 5.220 4.320 -0.000 0.000 0.293 119 A C -0.410 177.263 177.584 0.148 0.000 1.087 119 A CA -0.566 51.528 52.037 0.095 0.000 0.692 119 A CB 1.978 21.032 19.000 0.090 0.000 1.291 119 A HN 0.611 nan 8.150 nan 0.000 0.407 120 S N -0.192 115.586 115.700 0.130 0.000 2.672 120 S HA 0.653 5.123 4.470 -0.000 0.000 0.276 120 S C -0.427 174.242 174.600 0.115 0.000 1.207 120 S CA -0.283 57.997 58.200 0.132 0.000 1.002 120 S CB 1.236 64.490 63.200 0.089 0.000 0.998 120 S HN 0.745 nan 8.310 nan 0.000 0.542 121 I N 1.542 122.133 120.570 0.035 0.000 2.441 121 I HA 0.373 4.543 4.170 -0.000 0.000 0.295 121 I C -0.051 176.018 176.117 -0.080 0.000 0.994 121 I CA -0.062 61.163 61.300 -0.126 0.000 1.144 121 I CB 1.454 39.142 38.000 -0.520 0.000 1.314 121 I HN 0.593 nan 8.210 nan 0.000 0.445 122 S N 6.463 122.121 115.700 -0.070 0.000 2.593 122 S HA 0.472 4.942 4.470 -0.000 0.000 0.269 122 S C -0.028 174.545 174.600 -0.045 0.000 1.334 122 S CA -0.579 57.597 58.200 -0.040 0.000 1.015 122 S CB 0.488 63.671 63.200 -0.028 0.000 0.912 122 S HN 0.490 nan 8.310 nan 0.000 0.541 123 L N 3.022 124.232 121.223 -0.022 0.000 2.421 123 L HA 0.435 4.775 4.340 -0.000 0.000 0.263 123 L C -1.880 174.984 176.870 -0.010 0.000 1.122 123 L CA -2.106 52.730 54.840 -0.007 0.000 0.804 123 L CB 0.657 42.720 42.059 0.007 0.000 1.150 123 L HN 0.404 nan 8.230 nan 0.000 0.457 124 P HA 0.188 nan 4.420 nan 0.000 0.276 124 P C -0.862 176.434 177.300 -0.006 0.000 1.244 124 P CA -0.318 62.775 63.100 -0.010 0.000 0.801 124 P CB 1.242 32.936 31.700 -0.010 0.000 1.006 128 c N 2.000 120.563 118.600 -0.061 0.000 2.604 128 c HA 0.824 5.394 4.570 -0.000 0.000 0.396 128 c C 1.510 175.529 174.090 -0.118 0.000 1.282 128 c CA 0.034 56.306 56.329 -0.094 0.000 2.292 128 c CB -0.118 42.339 42.510 -0.090 0.000 2.633 128 c HN 1.100 nan 8.230 nan 0.000 0.620 129 A N 2.686 125.397 122.820 -0.181 0.000 2.287 129 A HA 0.611 4.931 4.320 -0.000 0.000 0.273 129 A C 0.386 177.867 177.584 -0.171 0.000 1.091 129 A CA -0.062 51.867 52.037 -0.179 0.000 0.817 129 A CB 0.254 19.117 19.000 -0.228 0.000 1.069 129 A HN 0.881 nan 8.150 nan 0.000 0.492 133 G N 0.294 109.063 108.800 -0.052 0.000 2.234 133 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.235 133 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.235 133 G C 0.514 175.387 174.900 -0.045 0.000 0.997 133 G CA 0.619 45.696 45.100 -0.039 0.000 0.623 133 G HN 1.759 nan 8.290 nan 0.000 0.514 134 T N 1.771 116.285 114.554 -0.066 0.000 2.888 134 T HA 0.447 4.797 4.350 -0.000 0.000 0.301 134 T C 0.307 174.970 174.700 -0.062 0.000 1.001 134 T CA 0.397 62.457 62.100 -0.067 0.000 1.147 134 T CB 1.519 70.330 68.868 -0.094 0.000 0.931 134 T HN 0.385 nan 8.240 nan 0.000 0.541 135 Q N 1.853 121.630 119.800 -0.037 0.000 2.288 135 Q HA 0.378 4.718 4.340 -0.000 0.000 0.258 135 Q C -0.946 175.039 176.000 -0.024 0.000 0.957 135 Q CA -0.031 55.760 55.803 -0.019 0.000 0.919 135 Q CB 0.268 29.010 28.738 0.007 0.000 1.185 135 Q HN 0.804 nan 8.270 nan 0.000 0.408 136 c N 2.830 121.414 118.600 -0.027 0.000 2.779 136 c HA 0.640 5.210 4.570 -0.000 0.000 0.314 136 c C -1.011 173.076 174.090 -0.004 0.000 1.231 136 c CA -1.099 55.212 56.329 -0.029 0.000 1.652 136 c CB 1.131 43.602 42.510 -0.064 0.000 2.198 136 c HN 0.805 nan 8.230 nan 0.000 0.483 137 L N 2.688 123.918 121.223 0.011 0.000 2.272 137 L HA 0.691 5.031 4.340 -0.000 0.000 0.289 137 L C -0.758 176.111 176.870 -0.001 0.000 1.032 137 L CA 0.043 54.901 54.840 0.030 0.000 0.810 137 L CB 0.240 42.344 42.059 0.075 0.000 1.205 137 L HN 0.572 nan 8.230 nan 0.000 0.422 138 I N 4.594 125.142 120.570 -0.037 0.000 2.378 138 I HA 0.610 4.780 4.170 -0.000 0.000 0.291 138 I C -0.188 175.885 176.117 -0.073 0.000 0.992 138 I CA -0.258 61.011 61.300 -0.052 0.000 1.154 138 I CB 1.738 39.693 38.000 -0.076 0.000 1.315 138 I HN 0.714 nan 8.210 nan 0.000 0.448 139 S N 3.508 119.168 115.700 -0.065 0.000 2.618 139 S HA 1.027 5.497 4.470 -0.000 0.000 0.277 139 S C -0.462 174.041 174.600 -0.162 0.000 1.138 139 S CA -0.696 57.406 58.200 -0.164 0.000 0.844 139 S CB 2.482 65.544 63.200 -0.230 0.000 1.127 139 S HN 1.143 nan 8.310 nan 0.000 0.474 140 G N -0.491 108.123 108.800 -0.310 0.000 2.321 140 G HA2 0.343 4.303 3.960 -0.000 0.000 0.298 140 G HA3 0.343 4.303 3.960 -0.000 0.000 0.298 140 G C -1.518 173.169 174.900 -0.355 0.000 1.385 140 G CA -0.856 44.075 45.100 -0.281 0.000 0.856 140 G HN 0.654 nan 8.290 nan 0.000 0.584 141 W N 1.388 122.632 121.300 -0.093 0.000 3.086 141 W HA 0.445 5.105 4.660 -0.000 0.000 0.436 141 W C 0.896 177.409 176.519 -0.009 0.000 0.939 141 W CA -0.087 57.166 57.345 -0.154 0.000 2.108 141 W CB 0.868 30.071 29.460 -0.428 0.000 1.093 141 W HN 0.790 nan 8.180 nan 0.000 0.783 142 G N 0.916 109.845 108.800 0.215 0.000 2.522 142 G HA2 0.013 3.973 3.960 -0.000 0.000 0.304 142 G HA3 0.013 3.973 3.960 -0.000 0.000 0.304 142 G C -0.041 174.853 174.900 -0.010 0.000 1.210 142 G CA -0.574 44.673 45.100 0.246 0.000 0.960 142 G HN -0.078 nan 8.290 nan 0.000 0.497 143 N N -0.449 118.107 118.700 -0.240 0.000 2.292 143 N HA -0.047 4.693 4.740 -0.000 0.000 0.258 143 N C 1.582 176.946 175.510 -0.244 0.000 1.261 143 N CA 0.810 53.517 53.050 -0.572 0.000 0.845 143 N CB 0.875 39.100 38.487 -0.435 0.000 1.064 143 N HN 0.479 nan 8.380 nan 0.000 0.471 144 T N -0.513 113.901 114.554 -0.233 0.000 3.022 144 T HA 0.191 4.541 4.350 -0.000 0.000 0.250 144 T C 0.254 174.905 174.700 -0.082 0.000 1.060 144 T CA 0.151 62.183 62.100 -0.113 0.000 1.013 144 T CB 0.358 69.177 68.868 -0.082 0.000 0.982 144 T HN 0.186 nan 8.240 nan 0.000 0.508 145 K N 2.553 122.889 120.400 -0.107 0.000 2.213 145 K HA 0.445 4.765 4.320 -0.000 0.000 0.270 145 K C 0.956 177.533 176.600 -0.038 0.000 1.002 145 K CA -0.226 56.027 56.287 -0.057 0.000 0.868 145 K CB 1.760 34.230 32.500 -0.050 0.000 1.093 145 K HN 0.273 nan 8.250 nan 0.000 0.454 146 S N 0.183 115.877 115.700 -0.011 0.000 2.461 146 S HA -0.125 4.345 4.470 -0.000 0.000 0.228 146 S C 1.631 176.238 174.600 0.012 0.000 1.005 146 S CA 0.986 59.190 58.200 0.007 0.000 0.942 146 S CB -0.053 63.158 63.200 0.017 0.000 0.776 146 S HN 0.589 nan 8.310 nan 0.000 0.514 147 S N 1.932 117.636 115.700 0.007 0.000 2.357 147 S HA 0.443 4.913 4.470 -0.000 0.000 0.209 147 S C 1.490 176.099 174.600 0.016 0.000 1.023 147 S CA 0.311 58.519 58.200 0.013 0.000 0.933 147 S CB -1.267 61.939 63.200 0.010 0.000 0.897 147 S HN 0.580 nan 8.310 nan 0.000 0.529 148 G N 0.551 109.358 108.800 0.011 0.000 3.022 148 G HA2 0.518 4.478 3.960 -0.000 0.000 0.157 148 G HA3 0.518 4.478 3.960 -0.000 0.000 0.157 148 G C -0.970 173.944 174.900 0.024 0.000 1.468 148 G CA -0.168 44.945 45.100 0.022 0.000 1.058 148 G HN 0.447 nan 8.290 nan 0.000 0.581 149 T N 0.111 114.690 114.554 0.041 0.000 2.965 149 T HA 0.580 4.930 4.350 -0.000 0.000 0.306 149 T C -1.070 173.665 174.700 0.058 0.000 0.991 149 T CA -0.159 61.989 62.100 0.080 0.000 1.001 149 T CB 1.183 70.172 68.868 0.202 0.000 0.984 149 T HN 0.511 nan 8.240 nan 0.000 0.446 150 S N 3.303 118.928 115.700 -0.125 0.000 2.668 150 S HA 0.624 5.094 4.470 -0.000 0.000 0.277 150 S C -1.820 172.606 174.600 -0.290 0.000 1.170 150 S CA -0.561 57.601 58.200 -0.063 0.000 0.994 150 S CB 0.543 63.719 63.200 -0.040 0.000 1.051 150 S HN 0.563 nan 8.310 nan 0.000 0.484 151 Y N 4.632 124.968 120.300 0.061 0.000 2.341 151 Y HA 0.504 5.054 4.550 -0.000 0.000 0.338 151 Y C -1.636 174.309 175.900 0.076 0.000 0.965 151 Y CA -1.664 56.482 58.100 0.077 0.000 1.108 151 Y CB 1.297 39.811 38.460 0.089 0.000 1.180 151 Y HN 0.512 nan 8.280 nan 0.000 0.458 152 P HA 0.116 nan 4.420 nan 0.000 0.274 152 P C -0.544 176.892 177.300 0.227 0.000 1.256 152 P CA -0.108 63.087 63.100 0.158 0.000 0.795 152 P CB 1.734 33.495 31.700 0.101 0.000 1.038 153 D N -0.924 119.592 120.400 0.193 0.000 2.394 153 D HA 0.032 4.672 4.640 -0.000 0.000 0.226 153 D C 0.930 177.421 176.300 0.320 0.000 0.990 153 D CA 0.704 54.812 54.000 0.180 0.000 0.902 153 D CB -0.064 40.800 40.800 0.107 0.000 1.038 153 D HN 0.274 nan 8.370 nan 0.000 0.499 154 V N -0.405 119.674 119.914 0.275 0.000 3.234 154 V HA 0.418 4.538 4.120 -0.000 0.000 0.317 154 V C 0.101 176.226 176.094 0.052 0.000 1.081 154 V CA -1.163 61.302 62.300 0.275 0.000 1.037 154 V CB 1.297 33.191 31.823 0.117 0.000 1.148 154 V HN -0.108 nan 8.190 nan 0.000 0.453 155 L N 2.601 123.709 121.223 -0.192 0.000 2.360 155 L HA 0.451 4.790 4.340 -0.000 0.000 0.276 155 L C 0.150 176.750 176.870 -0.450 0.000 1.121 155 L CA 0.349 54.756 54.840 -0.721 0.000 0.845 155 L CB -0.044 41.595 42.059 -0.701 0.000 1.143 155 L HN 0.701 nan 8.230 nan 0.000 0.452 156 K N 4.035 124.146 120.400 -0.482 0.000 2.123 156 K HA 0.498 4.818 4.320 -0.000 0.000 0.259 156 K C -0.877 175.455 176.600 -0.448 0.000 0.960 156 K CA -0.369 55.695 56.287 -0.372 0.000 0.872 156 K CB 1.591 33.936 32.500 -0.258 0.000 1.079 156 K HN 0.609 nan 8.250 nan 0.000 0.440 157 c N 1.832 120.044 118.600 -0.646 0.000 2.719 157 c HA 0.731 5.301 4.570 -0.000 0.000 0.327 157 c C -0.847 172.785 174.090 -0.763 0.000 1.238 157 c CA -0.817 55.066 56.329 -0.742 0.000 1.727 157 c CB 1.387 43.317 42.510 -0.968 0.000 2.256 157 c HN 0.782 nan 8.230 nan 0.000 0.489 158 L N 1.947 122.961 121.223 -0.348 0.000 2.526 158 L HA 0.508 4.848 4.340 -0.000 0.000 0.263 158 L C -1.212 175.706 176.870 0.081 0.000 0.943 158 L CA -0.184 54.624 54.840 -0.053 0.000 0.859 158 L CB 1.216 43.274 42.059 -0.003 0.000 1.313 158 L HN 0.632 nan 8.230 nan 0.000 0.406 159 K N 3.992 124.519 120.400 0.213 0.000 2.240 159 K HA 0.876 5.196 4.320 -0.000 0.000 0.271 159 K C -0.996 175.707 176.600 0.172 0.000 1.018 159 K CA -0.415 55.974 56.287 0.169 0.000 0.874 159 K CB 1.728 34.340 32.500 0.186 0.000 1.098 159 K HN 0.738 nan 8.250 nan 0.000 0.458 160 A N 4.391 127.250 122.820 0.065 0.000 2.475 160 A HA 0.651 4.971 4.320 -0.000 0.000 0.301 160 A C -2.756 174.764 177.584 -0.107 0.000 1.059 160 A CA -1.660 50.351 52.037 -0.044 0.000 0.710 160 A CB 1.474 20.415 19.000 -0.099 0.000 1.288 160 A HN 0.431 nan 8.150 nan 0.000 0.408 161 P HA 0.431 nan 4.420 nan 0.000 0.286 161 P C -0.623 176.608 177.300 -0.115 0.000 1.261 161 P CA -0.231 62.794 63.100 -0.125 0.000 0.821 161 P CB 0.941 32.575 31.700 -0.110 0.000 1.013 162 I N 3.088 123.609 120.570 -0.082 0.000 2.533 162 I HA 0.077 4.247 4.170 -0.000 0.000 0.284 162 I C 0.949 177.046 176.117 -0.033 0.000 1.109 162 I CA -0.177 61.095 61.300 -0.048 0.000 1.412 162 I CB 0.033 37.927 38.000 -0.176 0.000 1.396 162 I HN 0.122 nan 8.210 nan 0.000 0.543 163 L N 5.636 126.872 121.223 0.021 0.000 2.421 163 L HA 0.297 4.637 4.340 -0.000 0.000 0.263 163 L C 0.784 177.670 176.870 0.027 0.000 1.122 163 L CA -0.599 54.249 54.840 0.012 0.000 0.804 163 L CB 1.101 43.175 42.059 0.024 0.000 1.150 163 L HN 0.666 nan 8.230 nan 0.000 0.457 164 S N -0.928 114.781 115.700 0.015 0.000 2.579 164 S HA 0.003 4.473 4.470 -0.000 0.000 0.275 164 S C 0.432 175.055 174.600 0.039 0.000 1.345 164 S CA -0.642 57.567 58.200 0.016 0.000 1.031 164 S CB 1.161 64.365 63.200 0.008 0.000 0.892 164 S HN 0.641 nan 8.310 nan 0.000 0.529 165 D N 1.189 121.613 120.400 0.040 0.000 2.264 165 D HA -0.028 4.612 4.640 -0.000 0.000 0.208 165 D C 1.773 178.104 176.300 0.051 0.000 0.966 165 D CA 1.185 55.219 54.000 0.056 0.000 0.864 165 D CB -0.146 40.686 40.800 0.052 0.000 0.933 165 D HN 0.572 nan 8.370 nan 0.000 0.499 166 S N -0.879 114.843 115.700 0.036 0.000 2.356 166 S HA -0.120 4.350 4.470 -0.000 0.000 0.223 166 S C 2.113 176.733 174.600 0.034 0.000 1.032 166 S CA 0.946 59.164 58.200 0.031 0.000 1.005 166 S CB -0.201 63.011 63.200 0.020 0.000 0.867 166 S HN 0.182 nan 8.310 nan 0.000 0.449 167 S N 0.611 116.331 115.700 0.033 0.000 2.355 167 S HA -0.114 4.356 4.470 -0.000 0.000 0.222 167 S C 2.169 176.797 174.600 0.046 0.000 1.031 167 S CA 0.861 59.079 58.200 0.029 0.000 0.993 167 S CB -0.687 62.528 63.200 0.024 0.000 0.859 167 S HN 0.656 nan 8.310 nan 0.000 0.453 168 c N 2.296 120.939 118.600 0.073 0.000 2.413 168 c HA -0.089 4.481 4.570 -0.000 0.000 0.276 168 c C 2.527 176.707 174.090 0.149 0.000 1.236 168 c CA 1.097 57.498 56.329 0.119 0.000 1.735 168 c CB -1.085 41.492 42.510 0.111 0.000 2.031 168 c HN 0.544 nan 8.230 nan 0.000 0.474 169 K N 0.192 120.657 120.400 0.109 0.000 2.211 169 K HA -0.060 4.260 4.320 -0.000 0.000 0.203 169 K C 2.097 178.747 176.600 0.084 0.000 1.050 169 K CA 1.565 57.918 56.287 0.110 0.000 0.945 169 K CB -0.152 32.396 32.500 0.081 0.000 0.732 169 K HN 0.439 nan 8.250 nan 0.000 0.451 170 S N 0.628 116.357 115.700 0.048 0.000 2.446 170 S HA 0.006 4.476 4.470 -0.000 0.000 0.225 170 S C 1.957 176.540 174.600 -0.028 0.000 1.016 170 S CA 0.752 58.961 58.200 0.015 0.000 0.943 170 S CB 0.151 63.355 63.200 0.007 0.000 0.786 170 S HN 0.381 nan 8.310 nan 0.000 0.508 171 A N 0.414 123.202 122.820 -0.052 0.000 1.898 171 A HA 0.142 4.462 4.320 -0.000 0.000 0.214 171 A C 0.253 177.587 177.584 -0.416 0.000 1.183 171 A CA 0.756 52.646 52.037 -0.245 0.000 0.622 171 A CB -0.271 18.576 19.000 -0.256 0.000 0.824 171 A HN 0.505 nan 8.150 nan 0.000 0.444 172 Y N -0.215 120.112 120.300 0.046 0.000 2.805 172 Y HA 0.379 4.929 4.550 -0.000 0.000 0.339 172 Y C -2.755 173.200 175.900 0.091 0.000 1.012 172 Y CA -2.874 55.284 58.100 0.096 0.000 1.262 172 Y CB 0.767 39.321 38.460 0.157 0.000 1.100 172 Y HN 0.109 nan 8.280 nan 0.000 0.559 173 P HA 0.119 nan 4.420 nan 0.000 0.270 173 P C 0.883 178.254 177.300 0.118 0.000 1.242 173 P CA 0.907 64.073 63.100 0.110 0.000 0.768 173 P CB 0.748 32.486 31.700 0.063 0.000 0.820 174 G N 3.293 112.156 108.800 0.105 0.000 2.155 174 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.257 174 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.257 174 G C 0.721 175.680 174.900 0.098 0.000 0.983 174 G CA 0.250 45.400 45.100 0.083 0.000 0.676 174 G HN 0.551 nan 8.290 nan 0.000 0.528 175 Q N -1.134 118.765 119.800 0.164 0.000 2.369 175 Q HA 0.330 4.670 4.340 -0.000 0.000 0.254 175 Q C 0.961 177.105 176.000 0.241 0.000 0.858 175 Q CA -0.095 55.823 55.803 0.192 0.000 0.961 175 Q CB 0.883 29.808 28.738 0.311 0.000 1.119 175 Q HN 0.502 nan 8.270 nan 0.000 0.538 176 I N 2.614 123.317 120.570 0.223 0.000 2.441 176 I HA 0.104 4.274 4.170 -0.000 0.000 0.287 176 I C 0.809 177.003 176.117 0.128 0.000 1.049 176 I CA 0.350 61.757 61.300 0.178 0.000 1.381 176 I CB 0.557 38.641 38.000 0.140 0.000 1.409 176 I HN 0.109 nan 8.210 nan 0.000 0.523 177 T N 1.061 115.687 114.554 0.121 0.000 2.938 177 T HA 0.309 4.659 4.350 -0.000 0.000 0.285 177 T C 1.075 175.822 174.700 0.078 0.000 1.028 177 T CA -0.259 61.893 62.100 0.086 0.000 1.005 177 T CB 1.383 70.296 68.868 0.076 0.000 1.157 177 T HN 0.554 nan 8.240 nan 0.000 0.550 178 S N 0.304 116.036 115.700 0.053 0.000 2.547 178 S HA -0.052 4.418 4.470 -0.000 0.000 0.235 178 S C 0.945 175.569 174.600 0.041 0.000 0.980 178 S CA 0.223 58.447 58.200 0.040 0.000 0.941 178 S CB -0.633 62.575 63.200 0.012 0.000 0.763 178 S HN 0.712 nan 8.310 nan 0.000 0.532 179 N N 0.777 119.514 118.700 0.063 0.000 2.238 179 N HA 0.376 5.115 4.740 -0.000 0.000 0.222 179 N C -0.442 175.165 175.510 0.162 0.000 1.133 179 N CA 0.220 53.325 53.050 0.091 0.000 0.854 179 N CB 0.339 38.898 38.487 0.119 0.000 1.041 179 N HN 0.518 nan 8.380 nan 0.000 0.510 180 M N 0.371 120.057 119.600 0.142 0.000 2.572 180 M HA 0.484 4.964 4.480 -0.000 0.000 0.299 180 M C -1.354 175.043 176.300 0.162 0.000 1.205 180 M CA -1.048 54.307 55.300 0.093 0.000 0.876 180 M CB 2.611 35.246 32.600 0.058 0.000 1.728 180 M HN -0.046 nan 8.290 nan 0.000 0.458 181 F N -0.810 119.155 119.950 0.025 0.000 2.619 181 F HA 0.779 5.306 4.527 -0.000 0.000 0.308 181 F C -1.525 174.295 175.800 0.033 0.000 1.097 181 F CA -1.263 56.753 58.000 0.026 0.000 0.953 181 F CB 0.689 39.709 39.000 0.034 0.000 1.287 181 F HN 0.503 nan 8.300 nan 0.000 0.446 182 c N 2.630 121.367 118.600 0.228 0.000 2.405 182 c HA 0.902 5.472 4.570 -0.000 0.000 0.365 182 c C 0.255 174.508 174.090 0.273 0.000 1.233 182 c CA -0.019 56.393 56.329 0.138 0.000 2.230 182 c CB 0.444 43.010 42.510 0.092 0.000 2.443 182 c HN 1.065 nan 8.230 nan 0.000 0.556 183 A N 2.747 125.716 122.820 0.248 0.000 2.679 183 A HA 0.618 4.938 4.320 -0.000 0.000 0.288 183 A C -1.290 176.325 177.584 0.050 0.000 1.160 183 A CA -0.379 51.740 52.037 0.136 0.000 0.763 183 A CB 0.122 19.168 19.000 0.077 0.000 1.270 183 A HN 0.781 nan 8.150 nan 0.000 0.417 184 Y N 1.671 122.006 120.300 0.058 0.000 2.308 184 Y HA 0.371 4.921 4.550 -0.000 0.000 0.329 184 Y C 1.283 177.201 175.900 0.029 0.000 1.111 184 Y CA -0.681 57.443 58.100 0.040 0.000 1.179 184 Y CB 1.193 39.673 38.460 0.033 0.000 1.201 184 Y HN 0.563 nan 8.280 nan 0.000 0.483 185 L N 1.490 122.799 121.223 0.143 0.000 2.551 185 L HA -0.044 4.296 4.340 -0.000 0.000 0.228 185 L C 0.753 177.670 176.870 0.079 0.000 1.153 185 L CA 0.993 55.878 54.840 0.076 0.000 0.851 185 L CB -0.133 41.953 42.059 0.044 0.000 0.959 185 L HN 0.727 nan 8.230 nan 0.000 0.451 186 E N -0.035 120.239 120.200 0.123 0.000 2.474 186 E HA 0.203 4.553 4.350 -0.000 0.000 0.195 186 E C 0.751 177.394 176.600 0.073 0.000 1.039 186 E CA 0.238 56.684 56.400 0.077 0.000 0.881 186 E CB 0.470 30.205 29.700 0.057 0.000 0.970 186 E HN 0.304 nan 8.360 nan 0.000 0.486 187 G N 2.535 111.406 108.800 0.119 0.000 3.177 187 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.682 187 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.682 187 G C -0.690 174.259 174.900 0.082 0.000 1.002 187 G CA -0.018 45.145 45.100 0.106 0.000 0.910 187 G HN 0.193 nan 8.290 nan 0.000 0.538 188 K N 0.668 121.116 120.400 0.080 0.000 5.934 188 K HA -0.044 4.276 4.320 -0.000 0.000 0.600 188 K C 0.012 176.748 176.600 0.227 0.000 2.478 188 K CA 1.901 58.275 56.287 0.146 0.000 1.875 188 K CB 0.025 32.626 32.500 0.168 0.000 1.808 188 K HN 1.151 nan 8.250 nan 0.000 0.288 189 D N -0.478 120.017 120.400 0.158 0.000 2.926 189 D HA 0.159 4.798 4.640 -0.000 0.000 0.272 189 D C -0.787 175.579 176.300 0.110 0.000 1.172 189 D CA 0.251 54.338 54.000 0.145 0.000 0.731 189 D CB 0.789 41.660 40.800 0.119 0.000 1.282 189 D HN 0.361 nan 8.370 nan 0.000 0.430 190 S N -0.103 115.676 115.700 0.132 0.000 2.625 190 S HA 0.721 5.191 4.470 -0.000 0.000 0.262 190 S C 0.296 174.940 174.600 0.072 0.000 1.223 190 S CA -0.260 58.008 58.200 0.113 0.000 0.993 190 S CB 1.117 64.427 63.200 0.184 0.000 1.051 190 S HN 0.871 nan 8.310 nan 0.000 0.562 191 c N -1.294 117.351 118.600 0.075 0.000 3.260 191 c HA 0.415 4.985 4.570 -0.000 0.000 0.366 191 c C -1.276 172.883 174.090 0.116 0.000 1.537 191 c CA -0.543 55.828 56.329 0.070 0.000 1.160 191 c CB 0.851 43.379 42.510 0.030 0.000 1.760 191 c HN 0.977 nan 8.230 nan 0.000 0.432 192 Q N 0.599 120.478 119.800 0.132 0.000 2.286 192 Q HA 0.375 4.714 4.340 -0.000 0.000 0.290 192 Q C 1.027 177.204 176.000 0.295 0.000 1.049 192 Q CA 1.950 57.879 55.803 0.210 0.000 0.923 192 Q CB 0.508 29.382 28.738 0.226 0.000 1.183 192 Q HN 1.905 nan 8.270 nan 0.000 0.383 193 G N 4.610 113.604 108.800 0.324 0.000 2.213 193 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.236 193 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.236 193 G C 0.467 175.596 174.900 0.382 0.000 0.991 193 G CA 0.302 45.645 45.100 0.404 0.000 0.629 193 G HN 0.679 nan 8.290 nan 0.000 0.517 194 D N 0.897 121.457 120.400 0.266 0.000 2.305 194 D HA 0.160 4.800 4.640 -0.000 0.000 0.206 194 D C 1.404 177.811 176.300 0.180 0.000 0.974 194 D CA 0.762 54.890 54.000 0.214 0.000 0.871 194 D CB 0.021 40.912 40.800 0.152 0.000 0.947 194 D HN 0.366 nan 8.370 nan 0.000 0.516 195 S N -0.357 115.449 115.700 0.175 0.000 2.599 195 S HA 0.238 4.708 4.470 -0.000 0.000 0.303 195 S C 1.559 176.168 174.600 0.015 0.000 1.267 195 S CA 0.896 59.170 58.200 0.125 0.000 1.055 195 S CB 0.802 64.141 63.200 0.231 0.000 0.790 195 S HN 0.496 nan 8.310 nan 0.000 0.500 196 G N 2.346 111.138 108.800 -0.013 0.000 2.299 196 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.237 196 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.237 196 G C 0.478 175.406 174.900 0.048 0.000 1.027 196 G CA -0.018 45.063 45.100 -0.032 0.000 0.619 196 G HN 1.187 nan 8.290 nan 0.000 0.513 197 G N 1.637 110.492 108.800 0.092 0.000 2.664 197 G HA2 0.478 4.438 3.960 -0.000 0.000 0.242 197 G HA3 0.478 4.438 3.960 -0.000 0.000 0.242 197 G C -1.631 173.343 174.900 0.124 0.000 1.225 197 G CA 0.215 45.387 45.100 0.119 0.000 0.849 197 G HN 0.457 nan 8.290 nan 0.000 0.581 198 P HA 0.302 nan 4.420 nan 0.000 0.282 198 P C -0.784 176.557 177.300 0.068 0.000 1.249 198 P CA -0.399 62.771 63.100 0.117 0.000 0.806 198 P CB 1.858 33.682 31.700 0.207 0.000 0.984 199 V N 3.623 123.548 119.914 0.018 0.000 2.340 199 V HA 0.159 4.279 4.120 -0.000 0.000 0.277 199 V C 0.082 176.164 176.094 -0.020 0.000 1.017 199 V CA -0.612 61.658 62.300 -0.051 0.000 0.820 199 V CB 1.734 33.466 31.823 -0.152 0.000 1.028 199 V HN 0.261 nan 8.190 nan 0.000 0.436 200 V N 3.944 123.846 119.914 -0.019 0.000 2.347 200 V HA 0.391 4.511 4.120 -0.000 0.000 0.280 200 V C -0.041 176.034 176.094 -0.031 0.000 1.021 200 V CA -0.376 61.893 62.300 -0.053 0.000 0.847 200 V CB 1.459 33.224 31.823 -0.096 0.000 0.990 200 V HN 0.929 nan 8.190 nan 0.000 0.444 201 c N 3.009 121.577 118.600 -0.052 0.000 2.319 201 c HA 0.560 5.130 4.570 -0.000 0.000 0.323 201 c C 1.136 175.200 174.090 -0.044 0.000 1.277 201 c CA -0.698 55.601 56.329 -0.050 0.000 1.517 201 c CB 0.088 42.549 42.510 -0.083 0.000 2.206 201 c HN 1.026 nan 8.230 nan 0.000 0.486 202 S N 1.393 117.078 115.700 -0.025 0.000 3.587 202 S HA -0.137 4.332 4.470 -0.000 0.000 0.337 202 S C 1.245 175.833 174.600 -0.020 0.000 1.119 202 S CA 1.680 59.868 58.200 -0.019 0.000 0.976 202 S CB -1.528 61.656 63.200 -0.028 0.000 0.922 202 S HN 2.379 nan 8.310 nan 0.000 0.503 203 G N -0.790 107.999 108.800 -0.020 0.000 2.179 203 G HA2 -0.319 3.640 3.960 -0.000 0.000 0.260 203 G HA3 -0.319 3.640 3.960 -0.000 0.000 0.260 203 G C 0.022 174.879 174.900 -0.072 0.000 0.977 203 G CA 0.858 45.941 45.100 -0.030 0.000 0.641 203 G HN 0.560 nan 8.290 nan 0.000 0.533 210 Q N 2.292 122.102 119.800 0.018 0.000 2.373 210 Q HA 0.518 4.858 4.340 -0.000 0.000 0.210 210 Q C 0.614 176.778 176.000 0.274 0.000 0.913 210 Q CA 0.899 56.733 55.803 0.052 0.000 0.911 210 Q CB 1.609 30.295 28.738 -0.087 0.000 1.040 210 Q HN 0.775 nan 8.270 nan 0.000 0.521 211 G N -0.056 108.931 108.800 0.312 0.000 2.695 211 G HA2 0.677 4.637 3.960 -0.000 0.000 0.290 211 G HA3 0.677 4.637 3.960 -0.000 0.000 0.290 211 G C -1.417 173.589 174.900 0.176 0.000 1.410 211 G CA -0.581 44.746 45.100 0.378 0.000 0.844 211 G HN 0.013 nan 8.290 nan 0.000 0.478 212 I N 0.531 121.195 120.570 0.157 0.000 2.498 212 I HA 0.254 4.424 4.170 -0.000 0.000 0.290 212 I C -0.079 176.171 176.117 0.221 0.000 1.032 212 I CA -1.085 60.302 61.300 0.145 0.000 1.073 212 I CB 2.456 40.503 38.000 0.079 0.000 1.251 212 I HN 0.155 nan 8.210 nan 0.000 0.426 213 V N 5.175 125.250 119.914 0.267 0.000 2.452 213 V HA -0.042 4.078 4.120 -0.000 0.000 0.286 213 V C 0.892 177.019 176.094 0.055 0.000 0.995 213 V CA 0.733 63.157 62.300 0.208 0.000 1.116 213 V CB 0.539 32.490 31.823 0.214 0.000 0.954 213 V HN 0.960 nan 8.190 nan 0.000 0.473 214 S N 5.279 120.922 115.700 -0.096 0.000 2.738 214 S HA 0.326 4.796 4.470 -0.000 0.000 0.216 214 S C 0.225 174.971 174.600 0.243 0.000 0.968 214 S CA 0.181 58.459 58.200 0.130 0.000 0.879 214 S CB 0.424 63.692 63.200 0.114 0.000 0.837 214 S HN 0.890 nan 8.310 nan 0.000 0.622 215 W N -0.439 120.715 121.300 -0.243 0.000 2.894 215 W HA 0.614 5.274 4.660 -0.000 0.000 0.424 215 W C -0.482 175.864 176.519 -0.289 0.000 1.072 215 W CA -0.364 56.845 57.345 -0.226 0.000 1.194 215 W CB 0.272 29.600 29.460 -0.219 0.000 1.471 215 W HN 0.615 nan 8.180 nan 0.000 0.608 216 G N 0.261 109.128 108.800 0.112 0.000 2.340 216 G HA2 0.385 4.345 3.960 -0.000 0.000 0.300 216 G HA3 0.385 4.345 3.960 -0.000 0.000 0.300 216 G C -2.045 173.009 174.900 0.256 0.000 1.488 216 G CA -0.256 44.802 45.100 -0.069 0.000 0.878 216 G HN 0.609 nan 8.290 nan 0.000 0.618 220 c N 0.365 119.004 118.600 0.064 0.000 2.808 220 c HA 0.800 5.370 4.570 -0.000 0.000 0.261 220 c C -0.003 174.120 174.090 0.056 0.000 1.574 220 c CA -0.349 56.014 56.329 0.057 0.000 1.611 220 c CB -0.932 41.603 42.510 0.042 0.000 2.726 220 c HN 0.694 nan 8.230 nan 0.000 0.528 221 Q N 0.584 120.421 119.800 0.062 0.000 2.837 221 Q HA 0.252 4.591 4.340 -0.000 0.000 0.239 221 Q C -1.104 174.921 176.000 0.040 0.000 1.001 221 Q CA -0.324 55.507 55.803 0.047 0.000 0.960 221 Q CB 0.774 29.541 28.738 0.049 0.000 1.923 221 Q HN 0.308 nan 8.270 nan 0.000 0.471 222 K N 1.408 121.823 120.400 0.026 0.000 2.436 222 K HA 0.233 4.553 4.320 -0.000 0.000 0.275 222 K C 0.356 176.953 176.600 -0.005 0.000 0.999 222 K CA 0.919 57.218 56.287 0.020 0.000 0.980 222 K CB 0.121 32.627 32.500 0.011 0.000 0.919 222 K HN 0.713 nan 8.250 nan 0.000 0.484 223 N N 1.100 119.796 118.700 -0.008 0.000 2.690 223 N HA -0.210 4.530 4.740 -0.000 0.000 0.249 223 N C -1.261 174.171 175.510 -0.129 0.000 1.125 223 N CA 1.297 54.315 53.050 -0.054 0.000 0.794 223 N CB -0.226 38.221 38.487 -0.067 0.000 1.152 223 N HN 0.397 nan 8.380 nan 0.000 0.571 224 K N -0.017 120.340 120.400 -0.072 0.000 2.753 224 K HA 0.364 4.684 4.320 -0.000 0.000 0.185 224 K C -2.704 173.950 176.600 0.090 0.000 1.071 224 K CA -1.322 54.920 56.287 -0.074 0.000 0.999 224 K CB 1.624 34.118 32.500 -0.011 0.000 1.244 224 K HN 0.246 nan 8.250 nan 0.000 0.594 225 P HA 0.158 nan 4.420 nan 0.000 0.279 225 P C 0.328 177.659 177.300 0.051 0.000 1.252 225 P CA -0.299 62.859 63.100 0.097 0.000 0.811 225 P CB 1.120 32.861 31.700 0.069 0.000 1.035 226 G N 0.817 109.595 108.800 -0.036 0.000 2.432 226 G HA2 0.337 4.297 3.960 -0.000 0.000 0.239 226 G HA3 0.337 4.297 3.960 -0.000 0.000 0.239 226 G C -0.322 174.194 174.900 -0.641 0.000 1.291 226 G CA -0.286 44.609 45.100 -0.341 0.000 0.863 226 G HN 0.342 nan 8.290 nan 0.000 0.560 227 V N 2.368 121.621 119.914 -1.102 0.000 2.472 227 V HA 0.453 4.573 4.120 -0.000 0.000 0.290 227 V C -0.688 174.648 176.094 -1.264 0.000 1.037 227 V CA -0.526 61.070 62.300 -1.173 0.000 0.908 227 V CB 0.767 31.507 31.823 -1.806 0.000 0.985 227 V HN 0.633 nan 8.190 nan 0.000 0.454 228 Y N 0.660 120.522 120.300 -0.729 0.000 2.562 228 Y HA 0.495 5.045 4.550 -0.000 0.000 0.343 228 Y C 0.763 176.308 175.900 -0.592 0.000 1.025 228 Y CA -0.966 56.723 58.100 -0.685 0.000 1.082 228 Y CB 1.693 39.578 38.460 -0.959 0.000 1.264 228 Y HN 0.500 nan 8.280 nan 0.000 0.478 229 T N 1.927 116.411 114.554 -0.117 0.000 2.814 229 T HA 0.099 4.449 4.350 -0.000 0.000 0.297 229 T C -0.041 174.780 174.700 0.202 0.000 0.956 229 T CA -0.641 61.490 62.100 0.050 0.000 1.123 229 T CB 0.118 69.021 68.868 0.057 0.000 0.902 229 T HN 0.365 nan 8.240 nan 0.000 0.528 230 K N 3.956 124.567 120.400 0.351 0.000 2.167 230 K HA 0.164 4.484 4.320 -0.000 0.000 0.275 230 K C 1.079 177.922 176.600 0.405 0.000 1.103 230 K CA -0.278 56.313 56.287 0.506 0.000 0.963 230 K CB -0.244 32.485 32.500 0.381 0.000 1.243 230 K HN 0.392 nan 8.250 nan 0.000 0.407 231 V N 3.311 123.463 119.914 0.397 0.000 2.469 231 V HA -0.347 3.773 4.120 -0.000 0.000 0.251 231 V C 2.246 178.496 176.094 0.260 0.000 1.064 231 V CA 1.885 64.410 62.300 0.376 0.000 1.066 231 V CB -0.913 31.059 31.823 0.248 0.000 0.667 231 V HN 1.009 nan 8.190 nan 0.000 0.461 232 c N 0.074 118.755 118.600 0.135 0.000 2.409 232 c HA -0.085 4.485 4.570 -0.000 0.000 0.288 232 c C 2.291 176.374 174.090 -0.011 0.000 1.395 232 c CA 0.634 56.992 56.329 0.049 0.000 1.792 232 c CB -1.729 40.781 42.510 -0.001 0.000 1.847 232 c HN 0.559 nan 8.230 nan 0.000 0.534 233 N N 0.328 118.962 118.700 -0.110 0.000 2.354 233 N HA 0.043 4.783 4.740 -0.000 0.000 0.179 233 N C 0.951 176.210 175.510 -0.419 0.000 1.021 233 N CA 1.091 53.933 53.050 -0.347 0.000 0.887 233 N CB -0.376 37.736 38.487 -0.625 0.000 0.974 233 N HN 0.766 nan 8.380 nan 0.000 0.437 234 Y N -0.858 119.510 120.300 0.113 0.000 2.458 234 Y HA 0.251 4.801 4.550 -0.000 0.000 0.256 234 Y C 1.833 177.885 175.900 0.254 0.000 1.159 234 Y CA -0.312 57.920 58.100 0.221 0.000 1.261 234 Y CB -0.042 38.574 38.460 0.259 0.000 1.119 234 Y HN -0.209 nan 8.280 nan 0.000 0.524 235 V N -0.541 119.511 119.914 0.231 0.000 2.317 235 V HA -0.368 3.752 4.120 -0.000 0.000 0.251 235 V C 2.512 178.679 176.094 0.122 0.000 1.065 235 V CA 2.385 64.774 62.300 0.148 0.000 1.049 235 V CB -0.794 31.073 31.823 0.075 0.000 0.651 235 V HN 0.513 nan 8.190 nan 0.000 0.450 236 S N -1.388 114.392 115.700 0.133 0.000 2.348 236 S HA -0.274 4.196 4.470 -0.000 0.000 0.221 236 S C 1.657 176.341 174.600 0.140 0.000 1.033 236 S CA 1.971 60.235 58.200 0.106 0.000 1.010 236 S CB -0.524 62.738 63.200 0.103 0.000 0.891 236 S HN 0.727 nan 8.310 nan 0.000 0.442 237 W N 2.022 123.368 121.300 0.076 0.000 2.317 237 W HA -0.140 4.520 4.660 -0.000 0.000 0.318 237 W C 1.773 178.310 176.519 0.030 0.000 1.227 237 W CA 1.858 59.256 57.345 0.089 0.000 1.269 237 W CB -0.710 28.886 29.460 0.226 0.000 1.155 237 W HN 0.341 nan 8.180 nan 0.000 0.484 238 I N 0.891 121.434 120.570 -0.045 0.000 2.118 238 I HA -0.392 3.778 4.170 -0.000 0.000 0.241 238 I C 2.491 178.360 176.117 -0.413 0.000 1.070 238 I CA 2.040 63.116 61.300 -0.373 0.000 1.327 238 I CB -0.781 37.195 38.000 -0.040 0.000 1.034 238 I HN -0.028 nan 8.210 nan 0.000 0.405 239 K N 0.029 120.297 120.400 -0.219 0.000 2.103 239 K HA -0.268 4.052 4.320 -0.000 0.000 0.207 239 K C 2.208 178.656 176.600 -0.254 0.000 1.048 239 K CA 1.498 57.659 56.287 -0.211 0.000 0.930 239 K CB -0.165 32.271 32.500 -0.107 0.000 0.716 239 K HN 0.147 nan 8.250 nan 0.000 0.444 240 Q N 0.294 119.949 119.800 -0.242 0.000 2.172 240 Q HA -0.055 4.284 4.340 -0.000 0.000 0.200 240 Q C 1.691 177.495 176.000 -0.328 0.000 0.964 240 Q CA 1.679 57.350 55.803 -0.221 0.000 0.855 240 Q CB -0.106 28.551 28.738 -0.135 0.000 0.918 240 Q HN 0.200 nan 8.270 nan 0.000 0.444 241 T N 0.431 114.662 114.554 -0.538 0.000 2.777 241 T HA -0.084 4.266 4.350 -0.000 0.000 0.266 241 T C 1.494 175.781 174.700 -0.688 0.000 1.040 241 T CA 1.107 62.824 62.100 -0.639 0.000 1.141 241 T CB -0.156 68.090 68.868 -1.037 0.000 0.868 241 T HN 0.133 nan 8.240 nan 0.000 0.444 242 I N 1.849 121.916 120.570 -0.837 0.000 2.226 242 I HA -0.102 4.068 4.170 -0.000 0.000 0.245 242 I C 2.669 178.489 176.117 -0.495 0.000 1.100 242 I CA 0.685 61.350 61.300 -1.059 0.000 1.374 242 I CB -1.069 36.408 38.000 -0.871 0.000 1.057 242 I HN 0.187 nan 8.210 nan 0.000 0.413 243 A N -0.781 121.854 122.820 -0.309 0.000 1.873 243 A HA -0.151 4.169 4.320 -0.000 0.000 0.215 243 A C 2.469 180.005 177.584 -0.080 0.000 1.186 243 A CA 1.995 53.944 52.037 -0.146 0.000 0.616 243 A CB -0.910 18.018 19.000 -0.120 0.000 0.823 243 A HN 0.401 nan 8.150 nan 0.000 0.442 244 S N 0.300 115.938 115.700 -0.102 0.000 2.447 244 S HA -0.011 4.459 4.470 -0.000 0.000 0.233 244 S C 0.864 175.475 174.600 0.017 0.000 1.006 244 S CA 0.432 58.605 58.200 -0.044 0.000 0.957 244 S CB -0.258 62.905 63.200 -0.060 0.000 0.773 244 S HN 0.647 nan 8.310 nan 0.000 0.507 245 N N 0.000 118.736 118.700 0.060 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.177 53.050 0.211 0.000 0.885 245 N CB 0.000 38.684 38.487 0.328 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667