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 2zdn_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 0.000 176.089 176.117 -0.046 0.000 1.063 16 I CA 0.000 61.274 61.300 -0.043 0.000 1.566 16 I CB 0.000 37.945 38.000 -0.091 0.000 1.214 17 V N 4.233 124.136 119.914 -0.018 0.000 2.394 17 V HA 0.720 4.850 4.120 0.017 0.000 0.282 17 V C 1.118 177.208 176.094 -0.007 0.000 1.031 17 V CA 0.458 62.747 62.300 -0.017 0.000 0.881 17 V CB 1.300 33.118 31.823 -0.007 0.000 0.982 17 V HN 1.129 nan 8.190 nan 0.000 0.451 18 G N 3.545 112.336 108.800 -0.014 0.000 2.147 18 G HA2 -0.136 3.834 3.960 0.017 0.000 0.244 18 G HA3 -0.136 3.834 3.960 0.017 0.000 0.244 18 G C 0.440 175.345 174.900 0.008 0.000 1.005 18 G CA 0.216 45.308 45.100 -0.013 0.000 0.713 18 G HN 1.283 nan 8.290 nan 0.000 0.515 19 G N -0.712 108.089 108.800 0.001 0.000 2.782 19 G HA2 0.889 4.859 3.960 0.017 0.000 0.201 19 G HA3 0.889 4.859 3.960 0.017 0.000 0.201 19 G C -0.341 174.610 174.900 0.085 0.000 1.374 19 G CA -0.340 44.770 45.100 0.016 0.000 1.039 19 G HN 1.310 nan 8.290 nan 0.000 0.576 20 Y N -3.031 117.247 120.300 -0.038 0.000 2.609 20 Y HA 0.675 5.221 4.550 -0.007 0.000 0.342 20 Y C -0.115 175.756 175.900 -0.050 0.000 1.058 20 Y CA -1.414 56.663 58.100 -0.038 0.000 1.055 20 Y CB 0.491 38.932 38.460 -0.031 0.000 1.292 20 Y HN 0.419 nan 8.280 nan 0.000 0.476 21 T N 1.509 116.105 114.554 0.070 0.000 2.829 21 T HA 0.028 4.388 4.350 0.017 0.000 0.293 21 T C 0.866 175.575 174.700 0.014 0.000 0.970 21 T CA -0.076 62.017 62.100 -0.011 0.000 1.168 21 T CB 0.193 69.084 68.868 0.039 0.000 0.911 21 T HN 0.909 nan 8.240 nan 0.000 0.535 22 c N 2.738 121.250 118.600 -0.147 0.000 2.429 22 c HA 0.309 4.889 4.570 0.017 0.000 0.277 22 c C 1.727 175.836 174.090 0.032 0.000 1.262 22 c CA 0.535 56.808 56.329 -0.093 0.000 1.733 22 c CB -1.687 40.705 42.510 -0.197 0.000 2.010 22 c HN 1.282 nan 8.230 nan 0.000 0.483 23 G N -0.633 108.168 108.800 0.001 0.000 2.784 23 G HA2 0.380 4.350 3.960 0.017 0.000 0.686 23 G HA3 0.380 4.350 3.960 0.017 0.000 0.686 23 G C -0.391 174.507 174.900 -0.005 0.000 1.156 23 G CA -0.485 44.624 45.100 0.015 0.000 0.757 23 G HN 1.123 nan 8.290 nan 0.000 0.642 24 A N 1.561 124.387 122.820 0.011 0.000 2.573 24 A HA 0.460 4.790 4.320 0.017 0.000 0.250 24 A C 1.400 178.987 177.584 0.005 0.000 1.049 24 A CA 1.375 53.422 52.037 0.018 0.000 0.767 24 A CB -0.656 18.361 19.000 0.028 0.000 0.965 24 A HN 2.236 nan 8.150 nan 0.000 0.514 25 N N 0.467 119.167 118.700 -0.001 0.000 2.714 25 N HA -0.236 4.514 4.740 0.017 0.000 0.250 25 N C 0.796 176.283 175.510 -0.039 0.000 1.117 25 N CA 1.306 54.346 53.050 -0.016 0.000 0.719 25 N CB -1.666 36.824 38.487 0.006 0.000 1.081 25 N HN 0.967 nan 8.380 nan 0.000 0.557 26 T N -4.362 110.161 114.554 -0.052 0.000 3.085 26 T HA 0.151 4.511 4.350 0.017 0.000 0.263 26 T C 0.634 175.275 174.700 -0.099 0.000 1.127 26 T CA 0.532 62.605 62.100 -0.045 0.000 1.103 26 T CB 0.405 69.263 68.868 -0.016 0.000 0.921 26 T HN 0.075 nan 8.240 nan 0.000 0.510 27 V N 3.527 123.320 119.914 -0.201 0.000 2.320 27 V HA 0.294 4.424 4.120 0.017 0.000 0.257 27 V C -1.713 174.068 176.094 -0.521 0.000 0.996 27 V CA -1.587 60.444 62.300 -0.449 0.000 0.928 27 V CB 1.175 32.703 31.823 -0.492 0.000 1.169 27 V HN 0.189 nan 8.190 nan 0.000 0.475 28 P HA -0.098 nan 4.420 nan 0.000 0.233 28 P C 0.986 178.239 177.300 -0.078 0.000 1.167 28 P CA 0.930 63.953 63.100 -0.129 0.000 0.770 28 P CB 0.070 31.767 31.700 -0.004 0.000 0.837 29 Y N -1.228 119.099 120.300 0.044 0.000 2.523 29 Y HA 0.343 4.908 4.550 0.025 0.000 0.279 29 Y C 1.211 177.151 175.900 0.067 0.000 1.139 29 Y CA -0.922 57.210 58.100 0.053 0.000 1.296 29 Y CB -1.219 37.268 38.460 0.045 0.000 1.045 29 Y HN -0.148 nan 8.280 nan 0.000 0.538 30 Q N 2.912 122.592 119.800 -0.199 0.000 2.286 30 Q HA 0.383 4.733 4.340 0.017 0.000 0.267 30 Q C -0.421 175.666 176.000 0.146 0.000 1.028 30 Q CA -0.476 55.311 55.803 -0.027 0.000 0.901 30 Q CB 1.078 29.688 28.738 -0.214 0.000 1.183 30 Q HN 0.357 nan 8.270 nan 0.000 0.392 31 V N 1.302 121.341 119.914 0.209 0.000 2.881 31 V HA 0.838 4.968 4.120 0.017 0.000 0.316 31 V C -0.518 175.747 176.094 0.284 0.000 1.070 31 V CA -0.609 61.821 62.300 0.217 0.000 0.976 31 V CB 1.917 33.815 31.823 0.126 0.000 1.038 31 V HN 0.765 nan 8.190 nan 0.000 0.446 32 S N 3.311 119.087 115.700 0.126 0.000 2.454 32 S HA 0.664 5.144 4.470 0.017 0.000 0.306 32 S C -0.592 173.928 174.600 -0.132 0.000 1.100 32 S CA -0.794 57.409 58.200 0.005 0.000 1.087 32 S CB 0.657 63.662 63.200 -0.325 0.000 1.019 32 S HN 0.812 nan 8.310 nan 0.000 0.480 33 L N 5.170 126.209 121.223 -0.306 0.000 2.290 33 L HA 0.504 4.854 4.340 0.017 0.000 0.284 33 L C 0.713 177.257 176.870 -0.542 0.000 1.078 33 L CA -0.594 53.943 54.840 -0.506 0.000 0.815 33 L CB 0.569 42.089 42.059 -0.899 0.000 1.162 33 L HN 0.710 nan 8.230 nan 0.000 0.435 38 G N 0.570 109.118 108.800 -0.420 0.000 2.218 38 G HA2 -0.042 3.928 3.960 0.017 0.000 0.216 38 G HA3 -0.042 3.928 3.960 0.017 0.000 0.216 38 G C -0.208 174.707 174.900 0.026 0.000 0.994 38 G CA 0.580 45.592 45.100 -0.148 0.000 0.637 38 G HN 2.025 nan 8.290 nan 0.000 0.505 39 Y N -2.355 117.920 120.300 -0.041 0.000 2.661 39 Y HA 0.643 5.202 4.550 0.016 0.000 0.339 39 Y C -0.483 175.445 175.900 0.047 0.000 1.186 39 Y CA -1.173 56.916 58.100 -0.019 0.000 1.137 39 Y CB 0.001 38.448 38.460 -0.021 0.000 1.354 39 Y HN 0.540 nan 8.280 nan 0.000 0.469 40 H N 2.795 121.903 119.070 0.065 0.000 2.886 40 H HA 0.335 4.903 4.556 0.019 0.000 0.329 40 H C -0.108 175.341 175.328 0.201 0.000 1.044 40 H CA 0.442 56.472 56.048 -0.030 0.000 1.456 40 H CB 0.577 30.250 29.762 -0.148 0.000 1.464 40 H HN 0.674 nan 8.280 nan 0.000 0.573 41 F N 1.141 120.795 119.950 -0.494 0.000 2.817 41 F HA 0.464 5.003 4.527 0.020 0.000 0.333 41 F C -0.676 174.873 175.800 -0.418 0.000 1.085 41 F CA -0.825 56.987 58.000 -0.313 0.000 1.170 41 F CB -0.153 38.818 39.000 -0.048 0.000 1.066 41 F HN 0.501 nan 8.300 nan 0.000 0.564 42 c N 0.477 118.398 118.600 -1.131 0.000 3.275 42 c HA 0.678 5.258 4.570 0.017 0.000 0.345 42 c C 0.587 174.481 174.090 -0.327 0.000 1.257 42 c CA -0.736 55.234 56.329 -0.599 0.000 1.203 42 c CB 1.064 43.237 42.510 -0.561 0.000 1.492 42 c HN 0.722 nan 8.230 nan 0.000 0.484 43 G N 0.197 109.004 108.800 0.012 0.000 2.522 43 G HA2 0.785 4.755 3.960 0.017 0.000 0.304 43 G HA3 0.785 4.755 3.960 0.017 0.000 0.304 43 G C -0.146 174.783 174.900 0.048 0.000 1.210 43 G CA 0.313 45.508 45.100 0.157 0.000 0.960 43 G HN 1.494 nan 8.290 nan 0.000 0.497 44 G N -1.768 107.097 108.800 0.108 0.000 2.559 44 G HA2 0.527 4.497 3.960 0.017 0.000 0.291 44 G HA3 0.527 4.497 3.960 0.017 0.000 0.291 44 G C -1.367 173.623 174.900 0.150 0.000 1.424 44 G CA -0.337 44.820 45.100 0.094 0.000 0.786 44 G HN 0.857 nan 8.290 nan 0.000 0.485 45 S N -0.456 115.337 115.700 0.154 0.000 2.594 45 S HA 0.475 4.955 4.470 0.017 0.000 0.296 45 S C -0.752 173.951 174.600 0.172 0.000 1.124 45 S CA -0.509 57.812 58.200 0.202 0.000 1.011 45 S CB 1.686 64.995 63.200 0.181 0.000 1.016 45 S HN 0.735 nan 8.310 nan 0.000 0.485 46 L N 5.029 126.368 121.223 0.193 0.000 2.418 46 L HA 0.384 4.734 4.340 0.017 0.000 0.274 46 L C 0.628 177.585 176.870 0.144 0.000 1.135 46 L CA 0.420 55.358 54.840 0.164 0.000 0.870 46 L CB 0.029 42.183 42.059 0.159 0.000 1.154 46 L HN 0.818 nan 8.230 nan 0.000 0.462 47 I N 0.937 121.590 120.570 0.138 0.000 4.181 47 I HA 0.443 4.623 4.170 0.017 0.000 0.331 47 I C -0.140 176.038 176.117 0.101 0.000 1.312 47 I CA -0.197 61.161 61.300 0.097 0.000 1.146 47 I CB 0.064 38.107 38.000 0.072 0.000 1.074 47 I HN 0.686 nan 8.210 nan 0.000 0.402 48 N N -0.175 118.610 118.700 0.142 0.000 3.339 48 N HA 0.084 4.834 4.740 0.017 0.000 0.275 48 N C 0.408 175.996 175.510 0.131 0.000 1.514 48 N CA -0.030 53.096 53.050 0.128 0.000 0.879 48 N CB 0.544 39.109 38.487 0.129 0.000 1.557 48 N HN -0.101 nan 8.380 nan 0.000 0.524 49 S N -1.278 114.483 115.700 0.102 0.000 2.469 49 S HA -0.164 4.316 4.470 0.017 0.000 0.238 49 S C 0.627 175.254 174.600 0.044 0.000 0.998 49 S CA 1.305 59.545 58.200 0.068 0.000 0.957 49 S CB -0.583 62.647 63.200 0.049 0.000 0.764 49 S HN 0.643 nan 8.310 nan 0.000 0.514 50 Q N -1.383 118.460 119.800 0.070 0.000 2.246 50 Q HA 0.319 4.669 4.340 0.017 0.000 0.222 50 Q C -0.941 174.918 176.000 -0.234 0.000 0.851 50 Q CA -0.249 55.498 55.803 -0.094 0.000 0.945 50 Q CB 0.383 29.046 28.738 -0.124 0.000 1.122 50 Q HN 0.622 nan 8.270 nan 0.000 0.508 51 W N 0.418 121.723 121.300 0.008 0.000 2.915 51 W HA 0.571 5.240 4.660 0.015 0.000 0.337 51 W C -0.957 175.573 176.519 0.019 0.000 1.102 51 W CA -0.692 56.656 57.345 0.004 0.000 1.224 51 W CB 1.609 31.058 29.460 -0.018 0.000 1.416 51 W HN -0.336 nan 8.180 nan 0.000 0.503 52 V N 3.245 123.324 119.914 0.275 0.000 2.628 52 V HA 0.557 4.687 4.120 0.017 0.000 0.306 52 V C -0.600 175.614 176.094 0.200 0.000 1.045 52 V CA -1.112 61.303 62.300 0.192 0.000 0.905 52 V CB 1.829 33.721 31.823 0.116 0.000 0.997 52 V HN 0.277 nan 8.190 nan 0.000 0.436 53 V N 3.388 123.395 119.914 0.155 0.000 2.435 53 V HA 0.723 4.853 4.120 0.017 0.000 0.290 53 V C 0.156 176.313 176.094 0.104 0.000 1.030 53 V CA 0.108 62.489 62.300 0.136 0.000 0.881 53 V CB 1.564 33.459 31.823 0.121 0.000 0.983 53 V HN 0.951 nan 8.190 nan 0.000 0.445 54 S N 2.677 118.426 115.700 0.082 0.000 2.903 54 S HA 0.883 5.363 4.470 0.017 0.000 0.314 54 S C -0.507 174.085 174.600 -0.013 0.000 1.177 54 S CA 0.064 58.282 58.200 0.030 0.000 0.859 54 S CB 1.759 64.961 63.200 0.003 0.000 1.265 54 S HN 1.103 nan 8.310 nan 0.000 0.584 55 A N 0.606 123.369 122.820 -0.096 0.000 2.327 55 A HA 0.730 5.060 4.320 0.017 0.000 0.283 55 A C 1.203 178.650 177.584 -0.229 0.000 1.127 55 A CA 0.179 52.111 52.037 -0.176 0.000 0.810 55 A CB 0.312 19.113 19.000 -0.332 0.000 1.066 55 A HN 1.302 nan 8.150 nan 0.000 0.492 56 A N 1.068 123.704 122.820 -0.307 0.000 1.940 56 A HA -0.180 4.150 4.320 0.017 0.000 0.219 56 A C 1.773 179.121 177.584 -0.393 0.000 1.176 56 A CA 1.854 53.566 52.037 -0.542 0.000 0.631 56 A CB -1.046 17.126 19.000 -1.380 0.000 0.814 56 A HN 1.095 nan 8.150 nan 0.000 0.446 57 H N -2.196 116.756 119.070 -0.196 0.000 2.545 57 H HA -0.023 4.543 4.556 0.016 0.000 0.282 57 H C 1.407 176.800 175.328 0.109 0.000 1.020 57 H CA 1.248 57.334 56.048 0.063 0.000 1.243 57 H CB -0.598 29.256 29.762 0.154 0.000 1.377 57 H HN 0.408 nan 8.280 nan 0.000 0.581 58 c N 1.097 119.589 118.600 -0.181 0.000 2.626 58 c HA 0.071 4.651 4.570 0.017 0.000 0.266 58 c C 1.023 175.210 174.090 0.162 0.000 1.317 58 c CA -0.621 55.721 56.329 0.021 0.000 1.716 58 c CB -2.111 40.349 42.510 -0.083 0.000 1.819 58 c HN 0.605 nan 8.230 nan 0.000 0.578 59 Y N 3.912 124.220 120.300 0.012 0.000 2.702 59 Y HA 0.321 4.881 4.550 0.016 0.000 0.336 59 Y C 0.381 176.286 175.900 0.008 0.000 1.235 59 Y CA 0.646 58.759 58.100 0.022 0.000 1.492 59 Y CB 0.137 38.592 38.460 -0.008 0.000 1.308 59 Y HN 0.485 nan 8.280 nan 0.000 0.589 60 K N 2.655 122.418 120.400 -1.062 0.000 2.660 60 K HA 0.467 4.797 4.320 0.017 0.000 0.285 60 K C -1.369 174.758 176.600 -0.789 0.000 0.997 60 K CA -0.630 54.962 56.287 -1.159 0.000 0.861 60 K CB 0.573 32.666 32.500 -0.678 0.000 1.469 60 K HN 0.636 nan 8.250 nan 0.000 0.395 61 S N -0.298 115.084 115.700 -0.529 0.000 2.634 61 S HA 0.544 5.024 4.470 0.017 0.000 0.261 61 S C 0.989 175.470 174.600 -0.198 0.000 1.271 61 S CA 0.192 58.260 58.200 -0.221 0.000 0.985 61 S CB 0.593 63.731 63.200 -0.104 0.000 0.968 61 S HN 1.803 nan 8.310 nan 0.000 0.568 62 G N 0.175 108.904 108.800 -0.118 0.000 2.246 62 G HA2 -0.206 3.764 3.960 0.017 0.000 0.273 62 G HA3 -0.206 3.764 3.960 0.017 0.000 0.273 62 G C -0.119 174.707 174.900 -0.123 0.000 1.055 62 G CA 0.187 45.217 45.100 -0.116 0.000 0.851 62 G HN 0.785 nan 8.290 nan 0.000 0.500 63 I N 0.134 120.658 120.570 -0.078 0.000 2.395 63 I HA 0.257 4.437 4.170 0.017 0.000 0.289 63 I C 0.688 176.785 176.117 -0.034 0.000 1.023 63 I CA -0.204 61.086 61.300 -0.017 0.000 1.350 63 I CB 1.506 39.542 38.000 0.060 0.000 1.409 63 I HN 0.255 nan 8.210 nan 0.000 0.507 64 Q N 5.880 125.648 119.800 -0.052 0.000 2.325 64 Q HA 0.412 4.762 4.340 0.017 0.000 0.262 64 Q C -1.338 174.612 176.000 -0.082 0.000 0.968 64 Q CA -0.687 55.069 55.803 -0.080 0.000 0.877 64 Q CB 1.922 30.575 28.738 -0.141 0.000 1.253 64 Q HN 0.493 nan 8.270 nan 0.000 0.448 65 V N 5.041 124.927 119.914 -0.046 0.000 2.498 65 V HA 0.371 4.501 4.120 0.017 0.000 0.279 65 V C -0.059 176.042 176.094 0.010 0.000 1.048 65 V CA -0.210 62.073 62.300 -0.027 0.000 0.967 65 V CB 1.082 32.903 31.823 -0.003 0.000 0.988 65 V HN 0.731 nan 8.190 nan 0.000 0.473 66 R N 5.287 125.790 120.500 0.004 0.000 2.388 66 R HA 0.649 4.998 4.340 0.017 0.000 0.314 66 R C -1.268 175.103 176.300 0.118 0.000 0.959 66 R CA -0.612 55.551 56.100 0.106 0.000 0.851 66 R CB 1.374 31.659 30.300 -0.026 0.000 1.168 66 R HN 0.525 nan 8.270 nan 0.000 0.472 70 E N 0.598 120.898 120.200 0.166 0.000 2.331 70 E HA 0.366 4.726 4.350 0.017 0.000 0.272 70 E C 0.071 176.863 176.600 0.319 0.000 1.036 70 E CA -0.123 56.399 56.400 0.203 0.000 0.864 70 E CB 2.470 32.243 29.700 0.122 0.000 1.035 70 E HN 0.212 nan 8.360 nan 0.000 0.408 71 D N 1.008 121.563 120.400 0.259 0.000 3.061 71 D HA -0.056 4.594 4.640 0.017 0.000 0.243 71 D C -0.041 176.475 176.300 0.360 0.000 1.572 71 D CA -0.108 54.066 54.000 0.292 0.000 1.269 71 D CB 0.206 41.090 40.800 0.140 0.000 1.023 71 D HN 0.237 nan 8.370 nan 0.000 0.280 72 N N 1.098 119.913 118.700 0.192 0.000 2.420 72 N HA 0.049 4.799 4.740 0.017 0.000 0.262 72 N C 1.062 176.593 175.510 0.036 0.000 1.144 72 N CA 0.028 53.163 53.050 0.141 0.000 0.952 72 N CB 0.531 39.071 38.487 0.089 0.000 1.081 72 N HN 0.413 nan 8.380 nan 0.000 0.480 73 I N 0.196 120.702 120.570 -0.106 0.000 3.564 73 I HA 0.114 4.294 4.170 0.017 0.000 0.294 73 I C 0.580 176.617 176.117 -0.133 0.000 1.289 73 I CA 0.314 61.444 61.300 -0.283 0.000 1.325 73 I CB -0.074 37.507 38.000 -0.699 0.000 1.039 73 I HN 0.218 nan 8.210 nan 0.000 0.474 74 N N 0.774 119.443 118.700 -0.051 0.000 2.184 74 N HA 0.266 5.016 4.740 0.017 0.000 0.206 74 N C -0.397 175.121 175.510 0.013 0.000 1.151 74 N CA 0.271 53.311 53.050 -0.017 0.000 0.878 74 N CB 1.839 40.323 38.487 -0.004 0.000 1.014 74 N HN 0.149 nan 8.380 nan 0.000 0.512 75 V N 1.221 121.149 119.914 0.024 0.000 2.638 75 V HA 0.319 4.449 4.120 0.017 0.000 0.306 75 V C 0.004 176.125 176.094 0.044 0.000 1.052 75 V CA -0.861 61.459 62.300 0.034 0.000 0.885 75 V CB 2.700 34.542 31.823 0.032 0.000 0.999 75 V HN -0.282 nan 8.190 nan 0.000 0.424 76 V N 4.591 124.530 119.914 0.042 0.000 2.397 76 V HA 0.188 4.318 4.120 0.017 0.000 0.262 76 V C 0.980 177.076 176.094 0.002 0.000 1.047 76 V CA 0.269 62.582 62.300 0.023 0.000 1.003 76 V CB 0.437 32.265 31.823 0.009 0.000 1.037 76 V HN 1.024 nan 8.190 nan 0.000 0.480 77 E N 3.510 123.710 120.200 -0.000 0.000 2.489 77 E HA 0.294 4.654 4.350 0.017 0.000 0.204 77 E C 1.580 178.172 176.600 -0.014 0.000 1.006 77 E CA 0.578 56.979 56.400 0.002 0.000 0.936 77 E CB 0.845 30.557 29.700 0.020 0.000 1.002 77 E HN 0.991 nan 8.360 nan 0.000 0.488 78 G N 1.760 110.537 108.800 -0.038 0.000 2.211 78 G HA2 -0.225 3.745 3.960 0.017 0.000 0.201 78 G HA3 -0.225 3.745 3.960 0.017 0.000 0.201 78 G C 0.557 175.423 174.900 -0.056 0.000 0.997 78 G CA 0.031 45.101 45.100 -0.050 0.000 0.652 78 G HN 0.243 nan 8.290 nan 0.000 0.500 79 N N 0.383 119.055 118.700 -0.048 0.000 2.177 79 N HA 0.326 5.076 4.740 0.017 0.000 0.218 79 N C 0.080 175.556 175.510 -0.058 0.000 1.182 79 N CA -0.178 52.848 53.050 -0.041 0.000 0.882 79 N CB 0.633 39.113 38.487 -0.010 0.000 1.052 79 N HN 0.450 nan 8.380 nan 0.000 0.519 80 E N 1.123 121.256 120.200 -0.111 0.000 2.398 80 E HA 0.116 4.476 4.350 0.017 0.000 0.263 80 E C -0.327 176.130 176.600 -0.238 0.000 1.046 80 E CA 0.526 56.822 56.400 -0.173 0.000 0.908 80 E CB 0.554 30.035 29.700 -0.365 0.000 0.963 80 E HN 0.142 nan 8.360 nan 0.000 0.431 81 Q N 1.697 121.413 119.800 -0.139 0.000 2.292 81 Q HA 0.378 4.728 4.340 0.017 0.000 0.270 81 Q C -1.301 174.757 176.000 0.096 0.000 1.024 81 Q CA -0.630 55.116 55.803 -0.095 0.000 0.768 81 Q CB 1.263 29.990 28.738 -0.019 0.000 1.250 81 Q HN 0.361 nan 8.270 nan 0.000 0.447 82 F N 3.410 123.344 119.950 -0.027 0.000 2.388 82 F HA 0.564 5.100 4.527 0.015 0.000 0.358 82 F C -0.106 175.673 175.800 -0.035 0.000 1.122 82 F CA -1.204 56.775 58.000 -0.035 0.000 1.056 82 F CB 0.651 39.628 39.000 -0.038 0.000 1.155 82 F HN 0.331 nan 8.300 nan 0.000 0.461 83 I N 1.926 122.581 120.570 0.142 0.000 2.534 83 I HA 0.274 4.454 4.170 0.017 0.000 0.288 83 I C -0.203 175.919 176.117 0.009 0.000 1.077 83 I CA -0.531 60.801 61.300 0.052 0.000 1.051 83 I CB 2.206 40.220 38.000 0.023 0.000 1.234 83 I HN 0.325 nan 8.210 nan 0.000 0.425 84 S N 3.556 119.251 115.700 -0.009 0.000 2.585 84 S HA 0.501 4.981 4.470 0.017 0.000 0.273 84 S C 0.308 174.879 174.600 -0.049 0.000 1.339 84 S CA -0.699 57.482 58.200 -0.031 0.000 1.028 84 S CB 1.228 64.409 63.200 -0.032 0.000 0.906 84 S HN 0.692 nan 8.310 nan 0.000 0.528 85 A N 1.790 124.579 122.820 -0.050 0.000 2.409 85 A HA 0.405 4.735 4.320 0.017 0.000 0.267 85 A C 1.260 178.804 177.584 -0.066 0.000 1.127 85 A CA -0.294 51.705 52.037 -0.063 0.000 0.795 85 A CB 0.041 19.022 19.000 -0.032 0.000 1.061 85 A HN 0.899 nan 8.150 nan 0.000 0.502 86 S N 1.816 117.455 115.700 -0.102 0.000 2.439 86 S HA 0.143 4.623 4.470 0.017 0.000 0.224 86 S C 0.569 175.132 174.600 -0.062 0.000 1.029 86 S CA 0.721 58.869 58.200 -0.087 0.000 0.946 86 S CB -0.266 62.863 63.200 -0.118 0.000 0.797 86 S HN 0.904 nan 8.310 nan 0.000 0.504 87 K N -0.538 119.815 120.400 -0.079 0.000 2.579 87 K HA 0.684 5.014 4.320 0.017 0.000 0.284 87 K C -1.689 174.928 176.600 0.029 0.000 0.990 87 K CA -0.780 55.501 56.287 -0.010 0.000 0.880 87 K CB 1.485 33.987 32.500 0.004 0.000 1.488 87 K HN -0.051 nan 8.250 nan 0.000 0.425 88 S N 0.822 116.587 115.700 0.108 0.000 2.536 88 S HA 0.600 5.080 4.470 0.017 0.000 0.287 88 S C -0.893 173.799 174.600 0.153 0.000 1.101 88 S CA -0.845 57.455 58.200 0.166 0.000 0.950 88 S CB 0.893 64.243 63.200 0.251 0.000 1.056 88 S HN 0.509 nan 8.310 nan 0.000 0.481 89 I N 2.531 123.216 120.570 0.193 0.000 2.493 89 I HA 0.302 4.482 4.170 0.017 0.000 0.279 89 I C -0.641 175.611 176.117 0.225 0.000 1.045 89 I CA -0.742 60.672 61.300 0.190 0.000 1.106 89 I CB 1.490 39.625 38.000 0.224 0.000 1.216 89 I HN 0.250 nan 8.210 nan 0.000 0.459 90 V N 4.716 124.683 119.914 0.088 0.000 2.775 90 V HA 0.066 4.196 4.120 0.017 0.000 0.299 90 V C 0.806 176.966 176.094 0.110 0.000 1.062 90 V CA -0.315 62.012 62.300 0.045 0.000 1.063 90 V CB 0.889 32.641 31.823 -0.118 0.000 0.994 90 V HN 0.613 nan 8.190 nan 0.000 0.483 91 H N 7.131 126.136 119.070 -0.108 0.000 3.001 91 H HA 0.019 4.585 4.556 0.017 0.000 0.334 91 H C -1.435 173.799 175.328 -0.157 0.000 1.034 91 H CA -0.946 54.865 56.048 -0.393 0.000 1.420 91 H CB 1.598 30.965 29.762 -0.658 0.000 1.405 91 H HN 0.412 nan 8.280 nan 0.000 0.593 92 P HA -0.105 nan 4.420 nan 0.000 0.218 92 P C 0.859 178.133 177.300 -0.043 0.000 1.148 92 P CA 1.029 64.018 63.100 -0.185 0.000 0.822 92 P CB 0.336 31.891 31.700 -0.242 0.000 0.784 93 S N -2.045 113.685 115.700 0.050 0.000 2.597 93 S HA 0.070 4.550 4.470 0.017 0.000 0.224 93 S C 0.379 175.093 174.600 0.189 0.000 0.955 93 S CA -0.623 57.670 58.200 0.154 0.000 0.933 93 S CB -0.955 62.373 63.200 0.214 0.000 0.788 93 S HN 0.195 nan 8.310 nan 0.000 0.488 94 Y N 3.304 123.650 120.300 0.076 0.000 2.712 94 Y HA 0.114 4.675 4.550 0.017 0.000 0.333 94 Y C 0.288 176.191 175.900 0.005 0.000 1.225 94 Y CA 0.163 58.275 58.100 0.021 0.000 1.499 94 Y CB 0.350 38.817 38.460 0.012 0.000 1.288 94 Y HN 0.058 nan 8.280 nan 0.000 0.575 95 N N 3.563 121.867 118.700 -0.660 0.000 2.531 95 N HA 0.055 4.805 4.740 0.017 0.000 0.268 95 N C 0.102 175.093 175.510 -0.864 0.000 1.023 95 N CA 0.100 52.784 53.050 -0.611 0.000 0.896 95 N CB 1.380 39.697 38.487 -0.283 0.000 1.233 95 N HN 0.790 nan 8.380 nan 0.000 0.512 96 S N 2.905 118.095 115.700 -0.849 0.000 2.442 96 S HA -0.077 4.403 4.470 0.017 0.000 0.236 96 S C 1.223 175.659 174.600 -0.275 0.000 1.007 96 S CA 0.632 58.528 58.200 -0.507 0.000 0.965 96 S CB 0.013 63.115 63.200 -0.164 0.000 0.773 96 S HN 0.501 nan 8.310 nan 0.000 0.504 97 N N 1.771 120.313 118.700 -0.264 0.000 2.250 97 N HA -0.018 4.732 4.740 0.017 0.000 0.181 97 N C 1.755 177.113 175.510 -0.254 0.000 1.017 97 N CA 1.920 54.846 53.050 -0.206 0.000 0.866 97 N CB -0.356 38.033 38.487 -0.163 0.000 0.985 97 N HN 0.838 nan 8.380 nan 0.000 0.429 98 T N -2.356 112.032 114.554 -0.278 0.000 2.975 98 T HA 0.289 4.649 4.350 0.017 0.000 0.257 98 T C 0.844 175.345 174.700 -0.331 0.000 1.003 98 T CA -0.221 61.696 62.100 -0.305 0.000 0.932 98 T CB 0.323 69.070 68.868 -0.202 0.000 1.087 98 T HN 0.096 nan 8.240 nan 0.000 0.512 99 L N 0.564 121.633 121.223 -0.257 0.000 4.001 99 L HA -0.169 4.181 4.340 0.017 0.000 0.413 99 L C 0.032 176.960 176.870 0.097 0.000 1.185 99 L CA 0.130 54.947 54.840 -0.040 0.000 0.963 99 L CB -2.322 39.704 42.059 -0.054 0.000 1.976 99 L HN 0.418 nan 8.230 nan 0.000 0.939 100 N N 2.239 120.946 118.700 0.011 0.000 2.497 100 N HA 0.110 4.860 4.740 0.017 0.000 0.268 100 N C 0.739 176.312 175.510 0.105 0.000 1.171 100 N CA 0.546 53.635 53.050 0.064 0.000 0.948 100 N CB 0.303 38.798 38.487 0.013 0.000 1.069 100 N HN 0.245 nan 8.380 nan 0.000 0.460 101 N N 1.357 120.120 118.700 0.104 0.000 2.756 101 N HA -0.216 4.534 4.740 0.017 0.000 0.248 101 N C -1.303 174.195 175.510 -0.020 0.000 1.062 101 N CA 0.403 53.415 53.050 -0.062 0.000 0.696 101 N CB -1.043 37.349 38.487 -0.158 0.000 0.946 101 N HN 0.652 nan 8.380 nan 0.000 0.548 102 D N 1.353 121.793 120.400 0.067 0.000 2.608 102 D HA 0.421 5.071 4.640 0.017 0.000 0.224 102 D C 0.039 176.266 176.300 -0.121 0.000 1.123 102 D CA 0.061 54.109 54.000 0.080 0.000 1.030 102 D CB -0.215 40.743 40.800 0.264 0.000 1.093 102 D HN 0.514 nan 8.370 nan 0.000 0.497 103 I N 1.552 121.967 120.570 -0.257 0.000 2.827 103 I HA 0.453 4.633 4.170 0.017 0.000 0.298 103 I C -1.802 174.272 176.117 -0.071 0.000 1.235 103 I CA -0.913 60.263 61.300 -0.206 0.000 1.021 103 I CB 1.870 39.623 38.000 -0.412 0.000 1.259 103 I HN 0.115 nan 8.210 nan 0.000 0.427 104 M N 7.384 127.030 119.600 0.076 0.000 2.421 104 M HA 0.540 5.030 4.480 0.017 0.000 0.287 104 M C -2.289 174.155 176.300 0.240 0.000 1.183 104 M CA -0.587 54.824 55.300 0.183 0.000 0.916 104 M CB 2.243 34.888 32.600 0.074 0.000 1.701 104 M HN 0.518 nan 8.290 nan 0.000 0.470 105 L N 4.834 126.229 121.223 0.287 0.000 2.317 105 L HA 0.646 4.996 4.340 0.017 0.000 0.281 105 L C -1.070 176.000 176.870 0.334 0.000 1.024 105 L CA -0.651 54.364 54.840 0.290 0.000 0.810 105 L CB 2.023 44.194 42.059 0.186 0.000 1.240 105 L HN 0.655 nan 8.230 nan 0.000 0.427 106 I N 2.872 123.621 120.570 0.298 0.000 2.436 106 I HA 0.348 4.528 4.170 0.017 0.000 0.289 106 I C -0.281 175.777 176.117 -0.098 0.000 1.010 106 I CA -0.637 60.737 61.300 0.122 0.000 1.098 106 I CB 1.930 39.977 38.000 0.078 0.000 1.266 106 I HN 0.499 nan 8.210 nan 0.000 0.434 107 K N 6.479 126.609 120.400 -0.450 0.000 2.201 107 K HA 0.553 4.883 4.320 0.017 0.000 0.278 107 K C -0.816 175.502 176.600 -0.470 0.000 1.027 107 K CA -0.587 55.141 56.287 -0.932 0.000 0.909 107 K CB 1.065 32.843 32.500 -1.203 0.000 1.062 107 K HN 0.531 nan 8.250 nan 0.000 0.465 108 L N 4.462 125.433 121.223 -0.420 0.000 2.397 108 L HA 0.141 4.491 4.340 0.017 0.000 0.271 108 L C 1.538 178.288 176.870 -0.200 0.000 1.148 108 L CA -0.086 54.620 54.840 -0.223 0.000 0.825 108 L CB 0.856 42.825 42.059 -0.151 0.000 1.117 108 L HN 0.711 nan 8.230 nan 0.000 0.456 109 K N 0.805 121.129 120.400 -0.126 0.000 2.148 109 K HA -0.058 4.272 4.320 0.017 0.000 0.204 109 K C 0.371 176.924 176.600 -0.079 0.000 1.050 109 K CA 0.870 57.098 56.287 -0.097 0.000 0.942 109 K CB 0.205 32.667 32.500 -0.063 0.000 0.724 109 K HN 0.776 nan 8.250 nan 0.000 0.446 110 S N -0.939 114.720 115.700 -0.069 0.000 2.549 110 S HA 0.609 5.089 4.470 0.017 0.000 0.280 110 S C -0.712 173.858 174.600 -0.051 0.000 1.109 110 S CA -1.204 56.966 58.200 -0.051 0.000 0.905 110 S CB 2.069 65.251 63.200 -0.030 0.000 1.081 110 S HN 0.146 nan 8.310 nan 0.000 0.477 111 A N 1.702 124.499 122.820 -0.038 0.000 2.520 111 A HA 0.608 4.938 4.320 0.017 0.000 0.245 111 A C 0.871 178.449 177.584 -0.010 0.000 1.072 111 A CA -0.010 52.012 52.037 -0.024 0.000 0.761 111 A CB -0.773 18.222 19.000 -0.007 0.000 1.004 111 A HN 1.681 nan 8.150 nan 0.000 0.499 112 A N 2.840 125.659 122.820 -0.001 0.000 2.520 112 A HA 0.417 4.747 4.320 0.017 0.000 0.235 112 A C 0.863 178.455 177.584 0.013 0.000 1.065 112 A CA 0.452 52.495 52.037 0.011 0.000 0.764 112 A CB 0.016 19.032 19.000 0.027 0.000 1.002 112 A HN 1.146 nan 8.150 nan 0.000 0.502 113 S N 1.730 117.435 115.700 0.009 0.000 2.416 113 S HA 0.447 4.927 4.470 0.017 0.000 0.287 113 S C -0.081 174.529 174.600 0.017 0.000 1.139 113 S CA -0.468 57.738 58.200 0.009 0.000 1.058 113 S CB -0.751 62.449 63.200 0.000 0.000 0.967 113 S HN 0.479 nan 8.310 nan 0.000 0.495 114 L N 5.594 126.831 121.223 0.023 0.000 2.371 114 L HA 0.466 4.816 4.340 0.017 0.000 0.272 114 L C 0.381 177.266 176.870 0.025 0.000 1.124 114 L CA -0.442 54.416 54.840 0.031 0.000 0.816 114 L CB 0.465 42.547 42.059 0.038 0.000 1.129 114 L HN 0.775 nan 8.230 nan 0.000 0.448 115 N N -1.363 117.354 118.700 0.027 0.000 3.364 115 N HA 0.174 4.924 4.740 0.017 0.000 0.294 115 N C 0.200 175.727 175.510 0.028 0.000 1.562 115 N CA -0.281 52.782 53.050 0.022 0.000 0.862 115 N CB 0.549 39.044 38.487 0.014 0.000 1.691 115 N HN 0.315 nan 8.380 nan 0.000 0.572 116 S N -1.556 114.158 115.700 0.023 0.000 2.474 116 S HA -0.006 4.474 4.470 0.017 0.000 0.235 116 S C 1.505 176.120 174.600 0.025 0.000 0.997 116 S CA 0.657 58.873 58.200 0.026 0.000 0.949 116 S CB -0.258 62.954 63.200 0.020 0.000 0.766 116 S HN 0.478 nan 8.310 nan 0.000 0.517 117 R N 0.470 120.983 120.500 0.021 0.000 2.223 117 R HA 0.378 4.728 4.340 0.017 0.000 0.198 117 R C -0.382 175.932 176.300 0.025 0.000 0.984 117 R CA 0.295 56.405 56.100 0.018 0.000 1.018 117 R CB 0.373 30.681 30.300 0.014 0.000 0.945 117 R HN 0.363 nan 8.270 nan 0.000 0.479 118 V N 0.513 120.448 119.914 0.035 0.000 2.443 118 V HA 0.681 4.811 4.120 0.017 0.000 0.272 118 V C -0.977 175.155 176.094 0.063 0.000 1.002 118 V CA -0.849 61.480 62.300 0.049 0.000 0.840 118 V CB 1.139 32.987 31.823 0.042 0.000 1.042 118 V HN 0.145 nan 8.190 nan 0.000 0.446 119 A N 2.907 125.780 122.820 0.089 0.000 2.401 119 A HA 0.943 5.273 4.320 0.017 0.000 0.310 119 A C 0.117 177.796 177.584 0.157 0.000 1.075 119 A CA -0.407 51.696 52.037 0.110 0.000 0.746 119 A CB 1.896 20.964 19.000 0.114 0.000 1.277 119 A HN 0.883 nan 8.150 nan 0.000 0.425 120 S N 0.618 116.394 115.700 0.126 0.000 2.632 120 S HA 0.655 5.135 4.470 0.017 0.000 0.271 120 S C -0.218 174.440 174.600 0.097 0.000 1.260 120 S CA -0.350 57.924 58.200 0.123 0.000 1.010 120 S CB 0.955 64.207 63.200 0.087 0.000 0.965 120 S HN 1.082 nan 8.310 nan 0.000 0.534 121 I N 1.333 121.922 120.570 0.032 0.000 2.412 121 I HA 0.446 4.626 4.170 0.017 0.000 0.296 121 I C 0.088 176.156 176.117 -0.082 0.000 0.987 121 I CA -0.078 61.142 61.300 -0.134 0.000 1.180 121 I CB 1.754 39.472 38.000 -0.470 0.000 1.340 121 I HN 0.772 nan 8.210 nan 0.000 0.455 122 S N 6.538 122.188 115.700 -0.082 0.000 2.572 122 S HA 0.410 4.890 4.470 0.017 0.000 0.279 122 S C -0.083 174.487 174.600 -0.049 0.000 1.341 122 S CA -0.448 57.724 58.200 -0.048 0.000 1.043 122 S CB 0.222 63.397 63.200 -0.041 0.000 0.887 122 S HN 0.473 nan 8.310 nan 0.000 0.516 123 L N 4.688 125.897 121.223 -0.024 0.000 2.417 123 L HA 0.325 4.675 4.340 0.017 0.000 0.268 123 L C -1.899 174.965 176.870 -0.011 0.000 1.158 123 L CA -1.943 52.892 54.840 -0.008 0.000 0.819 123 L CB 0.176 42.237 42.059 0.003 0.000 1.112 123 L HN 0.401 nan 8.230 nan 0.000 0.458 124 P HA 0.108 nan 4.420 nan 0.000 0.272 124 P C -0.385 176.909 177.300 -0.009 0.000 1.223 124 P CA -0.408 62.684 63.100 -0.014 0.000 0.784 124 P CB 0.586 32.278 31.700 -0.013 0.000 0.923 128 c N 1.571 120.137 118.600 -0.058 0.000 2.639 128 c HA 0.832 5.412 4.570 0.017 0.000 0.360 128 c C 1.418 175.440 174.090 -0.113 0.000 1.351 128 c CA 0.385 56.660 56.329 -0.090 0.000 2.408 128 c CB -0.095 42.360 42.510 -0.091 0.000 2.517 128 c HN 1.133 nan 8.230 nan 0.000 0.696 129 A N 1.273 123.990 122.820 -0.172 0.000 2.306 129 A HA 0.694 5.024 4.320 0.017 0.000 0.330 129 A C 0.235 177.713 177.584 -0.177 0.000 1.146 129 A CA -0.179 51.754 52.037 -0.172 0.000 0.827 129 A CB 0.556 19.430 19.000 -0.210 0.000 1.178 129 A HN 1.078 nan 8.150 nan 0.000 0.490 133 G N 0.654 109.420 108.800 -0.056 0.000 2.225 133 G HA2 -0.128 3.842 3.960 0.017 0.000 0.254 133 G HA3 -0.128 3.842 3.960 0.017 0.000 0.254 133 G C 0.584 175.451 174.900 -0.055 0.000 0.988 133 G CA 0.778 45.846 45.100 -0.052 0.000 0.625 133 G HN 1.753 nan 8.290 nan 0.000 0.527 134 T N 3.008 117.521 114.554 -0.067 0.000 2.902 134 T HA 0.371 4.731 4.350 0.017 0.000 0.301 134 T C 0.443 175.106 174.700 -0.062 0.000 1.012 134 T CA 0.237 62.297 62.100 -0.067 0.000 1.151 134 T CB 1.002 69.816 68.868 -0.090 0.000 0.946 134 T HN 0.273 nan 8.240 nan 0.000 0.542 135 Q N 1.894 121.669 119.800 -0.041 0.000 2.304 135 Q HA 0.291 4.641 4.340 0.017 0.000 0.260 135 Q C -0.291 175.694 176.000 -0.025 0.000 0.965 135 Q CA 0.007 55.794 55.803 -0.026 0.000 0.898 135 Q CB 0.804 29.542 28.738 0.000 0.000 1.196 135 Q HN 0.733 nan 8.270 nan 0.000 0.402 136 c N 1.951 120.538 118.600 -0.022 0.000 2.913 136 c HA 0.641 5.221 4.570 0.017 0.000 0.322 136 c C -0.429 173.666 174.090 0.008 0.000 1.292 136 c CA -0.895 55.422 56.329 -0.020 0.000 1.649 136 c CB 1.387 43.869 42.510 -0.048 0.000 2.139 136 c HN 0.758 nan 8.230 nan 0.000 0.475 137 L N 2.195 123.429 121.223 0.019 0.000 2.298 137 L HA 0.714 5.064 4.340 0.017 0.000 0.284 137 L C -0.867 176.014 176.870 0.018 0.000 1.013 137 L CA 0.041 54.905 54.840 0.041 0.000 0.824 137 L CB 0.294 42.403 42.059 0.082 0.000 1.221 137 L HN 0.568 nan 8.230 nan 0.000 0.418 138 I N 4.337 124.900 120.570 -0.012 0.000 2.441 138 I HA 0.652 4.832 4.170 0.017 0.000 0.295 138 I C -0.266 175.817 176.117 -0.057 0.000 0.994 138 I CA -0.366 60.919 61.300 -0.024 0.000 1.144 138 I CB 1.917 39.896 38.000 -0.035 0.000 1.314 138 I HN 0.730 nan 8.210 nan 0.000 0.445 139 S N 3.310 118.974 115.700 -0.061 0.000 2.564 139 S HA 1.006 5.486 4.470 0.017 0.000 0.274 139 S C -0.534 173.956 174.600 -0.183 0.000 1.124 139 S CA -0.739 57.356 58.200 -0.175 0.000 0.869 139 S CB 2.454 65.519 63.200 -0.225 0.000 1.105 139 S HN 1.152 nan 8.310 nan 0.000 0.472 140 G N -0.144 108.459 108.800 -0.328 0.000 2.316 140 G HA2 0.381 4.351 3.960 0.017 0.000 0.296 140 G HA3 0.381 4.351 3.960 0.017 0.000 0.296 140 G C -1.341 173.354 174.900 -0.342 0.000 1.399 140 G CA -0.802 44.134 45.100 -0.273 0.000 0.833 140 G HN 0.636 nan 8.290 nan 0.000 0.565 141 W N 1.170 122.436 121.300 -0.058 0.000 3.223 141 W HA 0.379 5.050 4.660 0.019 0.000 0.389 141 W C 1.114 177.648 176.519 0.025 0.000 1.118 141 W CA -0.034 57.230 57.345 -0.134 0.000 1.902 141 W CB 0.816 29.998 29.460 -0.463 0.000 1.094 141 W HN 0.805 nan 8.180 nan 0.000 0.666 142 G N 1.198 110.138 108.800 0.233 0.000 2.653 142 G HA2 -0.067 3.903 3.960 0.017 0.000 0.265 142 G HA3 -0.067 3.903 3.960 0.017 0.000 0.265 142 G C 0.054 174.878 174.900 -0.126 0.000 1.237 142 G CA -0.404 44.812 45.100 0.194 0.000 0.946 142 G HN -0.049 nan 8.290 nan 0.000 0.522 143 N N -0.914 117.528 118.700 -0.431 0.000 2.353 143 N HA -0.006 4.744 4.740 0.017 0.000 0.248 143 N C 1.405 176.753 175.510 -0.270 0.000 1.240 143 N CA 0.815 53.469 53.050 -0.660 0.000 0.862 143 N CB 0.895 39.045 38.487 -0.562 0.000 1.086 143 N HN 0.480 nan 8.380 nan 0.000 0.453 144 T N -0.726 113.698 114.554 -0.217 0.000 3.092 144 T HA 0.238 4.598 4.350 0.017 0.000 0.258 144 T C 0.206 174.860 174.700 -0.076 0.000 1.031 144 T CA -0.061 61.973 62.100 -0.109 0.000 0.925 144 T CB 0.031 68.854 68.868 -0.076 0.000 1.036 144 T HN 0.294 nan 8.240 nan 0.000 0.544 145 K N 0.959 121.308 120.400 -0.085 0.000 2.207 145 K HA 0.476 4.806 4.320 0.017 0.000 0.255 145 K C 0.773 177.356 176.600 -0.029 0.000 0.941 145 K CA -0.443 55.818 56.287 -0.044 0.000 0.825 145 K CB 2.067 34.547 32.500 -0.034 0.000 1.119 145 K HN 0.030 nan 8.250 nan 0.000 0.430 146 S N 1.105 116.798 115.700 -0.012 0.000 2.387 146 S HA -0.072 4.408 4.470 0.017 0.000 0.226 146 S C 0.781 175.386 174.600 0.008 0.000 1.026 146 S CA 0.954 59.155 58.200 0.002 0.000 0.972 146 S CB 0.184 63.388 63.200 0.006 0.000 0.814 146 S HN 0.590 nan 8.310 nan 0.000 0.477 147 S N -0.596 115.107 115.700 0.006 0.000 2.521 147 S HA 0.642 5.122 4.470 0.017 0.000 0.295 147 S C 0.039 174.645 174.600 0.010 0.000 1.098 147 S CA 0.261 58.467 58.200 0.011 0.000 0.999 147 S CB 0.857 64.065 63.200 0.013 0.000 1.034 147 S HN 1.349 nan 8.310 nan 0.000 0.483 148 G N 2.473 111.283 108.800 0.018 0.000 2.660 148 G HA2 -0.019 3.951 3.960 0.017 0.000 0.215 148 G HA3 -0.019 3.951 3.960 0.017 0.000 0.215 148 G C -0.568 174.344 174.900 0.021 0.000 1.345 148 G CA -0.273 44.841 45.100 0.023 0.000 0.877 148 G HN 1.253 nan 8.290 nan 0.000 0.549 149 T N 0.160 114.734 114.554 0.034 0.000 3.011 149 T HA 0.658 5.018 4.350 0.017 0.000 0.303 149 T C -0.693 174.039 174.700 0.053 0.000 0.997 149 T CA 0.442 62.572 62.100 0.049 0.000 1.007 149 T CB 1.537 70.493 68.868 0.148 0.000 1.017 149 T HN 1.473 nan 8.240 nan 0.000 0.443 150 S N 2.942 118.620 115.700 -0.037 0.000 2.750 150 S HA 0.567 5.047 4.470 0.017 0.000 0.276 150 S C -1.687 172.853 174.600 -0.101 0.000 1.165 150 S CA -0.556 57.649 58.200 0.008 0.000 1.047 150 S CB 0.397 63.597 63.200 -0.000 0.000 1.056 150 S HN 0.545 nan 8.310 nan 0.000 0.481 151 Y N 4.997 125.330 120.300 0.055 0.000 2.320 151 Y HA 0.492 5.051 4.550 0.015 0.000 0.334 151 Y C -1.651 174.291 175.900 0.069 0.000 1.055 151 Y CA -1.541 56.602 58.100 0.072 0.000 1.143 151 Y CB 1.108 39.619 38.460 0.084 0.000 1.193 151 Y HN 0.488 nan 8.280 nan 0.000 0.477 152 P HA 0.185 nan 4.420 nan 0.000 0.281 152 P C -0.564 176.868 177.300 0.220 0.000 1.249 152 P CA -0.357 62.831 63.100 0.147 0.000 0.810 152 P CB 1.872 33.621 31.700 0.082 0.000 1.008 153 D N -0.103 120.404 120.400 0.179 0.000 2.327 153 D HA 0.029 4.679 4.640 0.017 0.000 0.205 153 D C 0.871 177.357 176.300 0.310 0.000 0.989 153 D CA 0.689 54.798 54.000 0.182 0.000 0.873 153 D CB 0.370 41.229 40.800 0.098 0.000 0.955 153 D HN 0.257 nan 8.370 nan 0.000 0.515 154 V N -0.335 119.730 119.914 0.252 0.000 2.837 154 V HA 0.388 4.518 4.120 0.017 0.000 0.310 154 V C 0.128 176.245 176.094 0.038 0.000 1.059 154 V CA -1.220 61.216 62.300 0.226 0.000 1.004 154 V CB 1.640 33.519 31.823 0.094 0.000 1.045 154 V HN -0.164 nan 8.190 nan 0.000 0.465 155 L N 3.245 124.344 121.223 -0.208 0.000 2.410 155 L HA 0.417 4.767 4.340 0.017 0.000 0.273 155 L C 0.236 176.842 176.870 -0.441 0.000 1.144 155 L CA 0.525 54.925 54.840 -0.732 0.000 0.863 155 L CB 0.009 41.594 42.059 -0.789 0.000 1.140 155 L HN 0.714 nan 8.230 nan 0.000 0.463 156 K N 3.893 124.016 120.400 -0.462 0.000 2.123 156 K HA 0.514 4.844 4.320 0.017 0.000 0.259 156 K C -0.925 175.410 176.600 -0.441 0.000 0.960 156 K CA -0.368 55.698 56.287 -0.368 0.000 0.872 156 K CB 1.583 33.932 32.500 -0.252 0.000 1.079 156 K HN 0.602 nan 8.250 nan 0.000 0.440 157 c N 1.738 119.967 118.600 -0.619 0.000 2.779 157 c HA 0.698 5.278 4.570 0.017 0.000 0.314 157 c C -1.027 172.703 174.090 -0.599 0.000 1.231 157 c CA -0.837 55.093 56.329 -0.665 0.000 1.652 157 c CB 1.431 43.424 42.510 -0.862 0.000 2.198 157 c HN 0.754 nan 8.230 nan 0.000 0.483 158 L N 2.563 123.644 121.223 -0.237 0.000 2.562 158 L HA 0.541 4.891 4.340 0.017 0.000 0.266 158 L C -0.755 176.178 176.870 0.104 0.000 0.949 158 L CA -0.265 54.573 54.840 -0.002 0.000 0.879 158 L CB 1.153 43.224 42.059 0.020 0.000 1.278 158 L HN 0.663 nan 8.230 nan 0.000 0.404 159 K N 4.152 124.678 120.400 0.211 0.000 2.258 159 K HA 0.864 5.194 4.320 0.017 0.000 0.284 159 K C -1.066 175.664 176.600 0.217 0.000 1.051 159 K CA 0.441 56.837 56.287 0.181 0.000 0.923 159 K CB 1.167 33.777 32.500 0.183 0.000 1.046 159 K HN 0.805 nan 8.250 nan 0.000 0.474 160 A N 5.570 128.456 122.820 0.110 0.000 2.520 160 A HA 0.616 4.946 4.320 0.017 0.000 0.298 160 A C -2.865 174.656 177.584 -0.104 0.000 1.051 160 A CA -1.565 50.480 52.037 0.014 0.000 0.690 160 A CB 1.462 20.478 19.000 0.026 0.000 1.281 160 A HN 0.648 nan 8.150 nan 0.000 0.402 161 P HA 0.502 nan 4.420 nan 0.000 0.284 161 P C -0.553 176.680 177.300 -0.112 0.000 1.258 161 P CA -0.390 62.619 63.100 -0.151 0.000 0.824 161 P CB 0.865 32.461 31.700 -0.173 0.000 1.038 162 I N 1.964 122.498 120.570 -0.061 0.000 2.556 162 I HA 0.091 4.271 4.170 0.017 0.000 0.284 162 I C 0.828 176.943 176.117 -0.005 0.000 1.114 162 I CA -0.151 61.150 61.300 0.002 0.000 1.418 162 I CB -0.039 37.903 38.000 -0.096 0.000 1.394 162 I HN 0.110 nan 8.210 nan 0.000 0.552 163 L N 5.340 126.595 121.223 0.055 0.000 2.399 163 L HA 0.338 4.688 4.340 0.017 0.000 0.265 163 L C 0.678 177.573 176.870 0.041 0.000 1.089 163 L CA -0.670 54.186 54.840 0.026 0.000 0.802 163 L CB 1.304 43.382 42.059 0.032 0.000 1.180 163 L HN 0.667 nan 8.230 nan 0.000 0.454 164 S N -0.858 114.854 115.700 0.020 0.000 2.573 164 S HA 0.006 4.486 4.470 0.017 0.000 0.277 164 S C 0.489 175.118 174.600 0.047 0.000 1.346 164 S CA -0.733 57.482 58.200 0.024 0.000 1.034 164 S CB 0.854 64.061 63.200 0.012 0.000 0.879 164 S HN 0.567 nan 8.310 nan 0.000 0.528 165 D N 1.657 122.087 120.400 0.051 0.000 2.144 165 D HA -0.114 4.536 4.640 0.017 0.000 0.199 165 D C 2.289 178.622 176.300 0.055 0.000 0.984 165 D CA 1.793 55.832 54.000 0.066 0.000 0.834 165 D CB -0.546 40.290 40.800 0.060 0.000 0.955 165 D HN 0.751 nan 8.370 nan 0.000 0.465 166 S N 0.472 116.195 115.700 0.037 0.000 2.368 166 S HA -0.161 4.319 4.470 0.017 0.000 0.224 166 S C 2.134 176.750 174.600 0.026 0.000 1.029 166 S CA 1.598 59.816 58.200 0.030 0.000 0.988 166 S CB -0.459 62.753 63.200 0.020 0.000 0.838 166 S HN 0.273 nan 8.310 nan 0.000 0.462 167 S N 0.538 116.251 115.700 0.022 0.000 2.406 167 S HA -0.093 4.387 4.470 0.017 0.000 0.228 167 S C 2.103 176.712 174.600 0.014 0.000 1.020 167 S CA 0.731 58.936 58.200 0.009 0.000 0.965 167 S CB -1.281 61.922 63.200 0.005 0.000 0.798 167 S HN 0.673 nan 8.310 nan 0.000 0.488 168 c N 2.097 120.726 118.600 0.048 0.000 2.436 168 c HA 0.082 4.662 4.570 0.017 0.000 0.277 168 c C 2.726 176.887 174.090 0.119 0.000 1.241 168 c CA 1.191 57.574 56.329 0.089 0.000 1.721 168 c CB -1.169 41.406 42.510 0.108 0.000 2.043 168 c HN 0.663 nan 8.230 nan 0.000 0.472 169 K N 0.340 120.800 120.400 0.100 0.000 2.211 169 K HA -0.068 4.262 4.320 0.017 0.000 0.203 169 K C 2.225 178.867 176.600 0.070 0.000 1.050 169 K CA 1.496 57.849 56.287 0.109 0.000 0.945 169 K CB -0.182 32.369 32.500 0.085 0.000 0.732 169 K HN 0.407 nan 8.250 nan 0.000 0.451 170 S N 0.723 116.438 115.700 0.025 0.000 2.402 170 S HA -0.083 4.397 4.470 0.017 0.000 0.229 170 S C 2.011 176.576 174.600 -0.058 0.000 1.021 170 S CA 1.081 59.278 58.200 -0.006 0.000 0.974 170 S CB -0.040 63.152 63.200 -0.013 0.000 0.800 170 S HN 0.422 nan 8.310 nan 0.000 0.484 171 A N 0.034 122.777 122.820 -0.128 0.000 1.929 171 A HA 0.085 4.415 4.320 0.017 0.000 0.216 171 A C 0.335 177.628 177.584 -0.486 0.000 1.176 171 A CA 0.887 52.703 52.037 -0.368 0.000 0.628 171 A CB -0.252 18.410 19.000 -0.563 0.000 0.816 171 A HN 0.524 nan 8.150 nan 0.000 0.444 172 Y N -0.339 120.006 120.300 0.076 0.000 2.562 172 Y HA 0.352 4.911 4.550 0.016 0.000 0.363 172 Y C -2.769 173.201 175.900 0.115 0.000 0.991 172 Y CA -3.541 54.640 58.100 0.136 0.000 1.121 172 Y CB 0.132 38.743 38.460 0.252 0.000 1.159 172 Y HN 0.102 nan 8.280 nan 0.000 0.651 173 P HA 0.108 nan 4.420 nan 0.000 0.264 173 P C 1.069 178.438 177.300 0.116 0.000 1.193 173 P CA 1.229 64.399 63.100 0.116 0.000 0.763 173 P CB 0.890 32.631 31.700 0.068 0.000 0.810 174 G N 2.721 111.578 108.800 0.096 0.000 2.168 174 G HA2 -0.322 3.648 3.960 0.017 0.000 0.263 174 G HA3 -0.322 3.648 3.960 0.017 0.000 0.263 174 G C 0.726 175.673 174.900 0.078 0.000 0.977 174 G CA 0.276 45.418 45.100 0.070 0.000 0.659 174 G HN 0.594 nan 8.290 nan 0.000 0.533 175 Q N -1.178 118.707 119.800 0.140 0.000 2.280 175 Q HA 0.312 4.662 4.340 0.017 0.000 0.244 175 Q C 0.620 176.757 176.000 0.228 0.000 0.847 175 Q CA -0.173 55.714 55.803 0.140 0.000 0.945 175 Q CB 0.933 29.780 28.738 0.182 0.000 1.115 175 Q HN 0.487 nan 8.270 nan 0.000 0.513 176 I N 2.539 123.250 120.570 0.235 0.000 2.342 176 I HA 0.139 4.319 4.170 0.017 0.000 0.291 176 I C 0.855 177.059 176.117 0.145 0.000 1.010 176 I CA 0.128 61.559 61.300 0.218 0.000 1.308 176 I CB 0.928 39.041 38.000 0.189 0.000 1.400 176 I HN 0.051 nan 8.210 nan 0.000 0.488 177 T N 1.161 115.799 114.554 0.140 0.000 2.923 177 T HA 0.264 4.624 4.350 0.017 0.000 0.281 177 T C 1.256 176.015 174.700 0.098 0.000 0.995 177 T CA -0.207 61.953 62.100 0.101 0.000 0.985 177 T CB 1.233 70.155 68.868 0.090 0.000 1.114 177 T HN 0.587 nan 8.240 nan 0.000 0.548 178 S N 0.503 116.244 115.700 0.070 0.000 2.469 178 S HA -0.126 4.354 4.470 0.017 0.000 0.238 178 S C 1.189 175.829 174.600 0.067 0.000 0.998 178 S CA 0.576 58.810 58.200 0.056 0.000 0.957 178 S CB -0.722 62.492 63.200 0.023 0.000 0.764 178 S HN 0.708 nan 8.310 nan 0.000 0.514 179 N N 1.198 119.950 118.700 0.088 0.000 2.370 179 N HA 0.314 5.064 4.740 0.017 0.000 0.198 179 N C -0.279 175.356 175.510 0.208 0.000 1.156 179 N CA 0.366 53.499 53.050 0.138 0.000 0.839 179 N CB 0.048 38.636 38.487 0.169 0.000 0.989 179 N HN 0.583 nan 8.380 nan 0.000 0.468 180 M N 0.144 119.854 119.600 0.184 0.000 2.501 180 M HA 0.458 4.948 4.480 0.017 0.000 0.293 180 M C -1.177 175.251 176.300 0.213 0.000 1.192 180 M CA -1.067 54.323 55.300 0.149 0.000 0.886 180 M CB 2.568 35.221 32.600 0.089 0.000 1.710 180 M HN -0.070 nan 8.290 nan 0.000 0.457 181 F N -0.878 119.105 119.950 0.054 0.000 2.613 181 F HA 0.874 5.410 4.527 0.014 0.000 0.314 181 F C -1.419 174.419 175.800 0.065 0.000 1.075 181 F CA -1.181 56.850 58.000 0.051 0.000 0.945 181 F CB 0.896 39.928 39.000 0.053 0.000 1.310 181 F HN 0.533 nan 8.300 nan 0.000 0.467 182 c N 2.152 120.859 118.600 0.178 0.000 2.364 182 c HA 0.930 5.510 4.570 0.017 0.000 0.356 182 c C 0.066 174.324 174.090 0.279 0.000 1.201 182 c CA -0.086 56.310 56.329 0.111 0.000 2.227 182 c CB 0.579 43.139 42.510 0.084 0.000 2.387 182 c HN 1.053 nan 8.230 nan 0.000 0.546 183 A N 2.088 125.069 122.820 0.268 0.000 2.476 183 A HA 0.631 4.961 4.320 0.017 0.000 0.280 183 A C -1.477 176.174 177.584 0.112 0.000 1.081 183 A CA -0.380 51.749 52.037 0.155 0.000 0.753 183 A CB 0.303 19.334 19.000 0.052 0.000 1.248 183 A HN 0.793 nan 8.150 nan 0.000 0.424 184 Y N 3.086 123.416 120.300 0.051 0.000 2.383 184 Y HA 0.284 4.843 4.550 0.014 0.000 0.344 184 Y C 1.318 177.233 175.900 0.025 0.000 0.986 184 Y CA -0.375 57.745 58.100 0.035 0.000 1.175 184 Y CB 1.019 39.498 38.460 0.030 0.000 1.152 184 Y HN 0.651 nan 8.280 nan 0.000 0.511 185 L N 1.931 123.226 121.223 0.120 0.000 2.275 185 L HA -0.148 4.202 4.340 0.017 0.000 0.215 185 L C 1.212 178.125 176.870 0.071 0.000 1.119 185 L CA 1.052 55.933 54.840 0.068 0.000 0.790 185 L CB -0.203 41.874 42.059 0.030 0.000 0.919 185 L HN 0.681 nan 8.230 nan 0.000 0.443 186 E N 0.442 120.702 120.200 0.099 0.000 2.418 186 E HA 0.143 4.503 4.350 0.017 0.000 0.197 186 E C 0.917 177.550 176.600 0.055 0.000 1.026 186 E CA 0.542 56.981 56.400 0.065 0.000 0.862 186 E CB -0.119 29.619 29.700 0.062 0.000 0.799 186 E HN 0.355 nan 8.360 nan 0.000 0.518 187 G N 1.655 110.507 108.800 0.086 0.000 3.402 187 G HA2 -0.218 3.752 3.960 0.017 0.000 0.686 187 G HA3 -0.218 3.752 3.960 0.017 0.000 0.686 187 G C -0.882 174.036 174.900 0.031 0.000 0.983 187 G CA -0.439 44.700 45.100 0.067 0.000 0.821 187 G HN 0.130 nan 8.290 nan 0.000 0.500 188 K N 0.579 120.978 120.400 -0.002 0.000 6.958 188 K HA -0.055 4.275 4.320 0.017 0.000 0.740 188 K C -0.418 176.272 176.600 0.150 0.000 2.386 188 K CA 1.607 57.910 56.287 0.027 0.000 1.731 188 K CB -0.200 32.232 32.500 -0.114 0.000 1.907 188 K HN 1.128 nan 8.250 nan 0.000 0.304 189 D N 0.039 120.506 120.400 0.113 0.000 2.725 189 D HA 0.318 4.968 4.640 0.017 0.000 0.292 189 D C -0.939 175.423 176.300 0.103 0.000 1.288 189 D CA 0.167 54.247 54.000 0.134 0.000 0.784 189 D CB 1.301 42.165 40.800 0.107 0.000 1.308 189 D HN 0.326 nan 8.370 nan 0.000 0.429 190 S N -0.464 115.314 115.700 0.131 0.000 2.707 190 S HA 0.801 5.281 4.470 0.017 0.000 0.276 190 S C 0.013 174.648 174.600 0.059 0.000 1.179 190 S CA -0.453 57.810 58.200 0.104 0.000 0.992 190 S CB 1.481 64.786 63.200 0.175 0.000 1.030 190 S HN 0.725 nan 8.310 nan 0.000 0.554 191 c N -0.625 118.009 118.600 0.057 0.000 3.293 191 c HA 0.541 5.121 4.570 0.017 0.000 0.362 191 c C -1.253 172.891 174.090 0.090 0.000 1.539 191 c CA -0.461 55.896 56.329 0.046 0.000 1.201 191 c CB 0.840 43.352 42.510 0.003 0.000 1.770 191 c HN 1.021 nan 8.230 nan 0.000 0.440 192 Q N 0.522 120.384 119.800 0.103 0.000 2.304 192 Q HA 0.407 4.757 4.340 0.017 0.000 0.301 192 Q C 1.038 177.208 176.000 0.283 0.000 1.063 192 Q CA 2.344 58.259 55.803 0.187 0.000 0.947 192 Q CB 0.258 29.122 28.738 0.210 0.000 1.201 192 Q HN 1.571 nan 8.270 nan 0.000 0.389 193 G N 2.575 111.576 108.800 0.335 0.000 2.217 193 G HA2 -0.247 3.723 3.960 0.017 0.000 0.246 193 G HA3 -0.247 3.723 3.960 0.017 0.000 0.246 193 G C 0.492 175.656 174.900 0.439 0.000 0.990 193 G CA 0.223 45.599 45.100 0.460 0.000 0.627 193 G HN 0.657 nan 8.290 nan 0.000 0.522 194 D N 0.982 121.554 120.400 0.287 0.000 2.348 194 D HA 0.183 4.833 4.640 0.017 0.000 0.211 194 D C 1.376 177.798 176.300 0.202 0.000 0.998 194 D CA 0.715 54.852 54.000 0.228 0.000 0.873 194 D CB 0.030 40.922 40.800 0.154 0.000 0.925 194 D HN 0.354 nan 8.370 nan 0.000 0.524 195 S N -0.242 115.587 115.700 0.214 0.000 2.715 195 S HA 0.198 4.678 4.470 0.017 0.000 0.318 195 S C 1.579 176.218 174.600 0.066 0.000 1.242 195 S CA 0.974 59.301 58.200 0.211 0.000 1.044 195 S CB 0.509 63.924 63.200 0.358 0.000 0.760 195 S HN 0.512 nan 8.310 nan 0.000 0.501 196 G N 2.506 111.325 108.800 0.033 0.000 2.225 196 G HA2 -0.198 3.772 3.960 0.017 0.000 0.254 196 G HA3 -0.198 3.772 3.960 0.017 0.000 0.254 196 G C 0.452 175.392 174.900 0.067 0.000 0.988 196 G CA 0.000 45.092 45.100 -0.013 0.000 0.625 196 G HN 1.171 nan 8.290 nan 0.000 0.527 197 G N 0.995 109.864 108.800 0.114 0.000 2.636 197 G HA2 0.515 4.485 3.960 0.017 0.000 0.246 197 G HA3 0.515 4.485 3.960 0.017 0.000 0.246 197 G C -1.793 173.194 174.900 0.145 0.000 1.216 197 G CA -0.038 45.144 45.100 0.135 0.000 0.854 197 G HN 0.350 nan 8.290 nan 0.000 0.572 198 P HA 0.291 nan 4.420 nan 0.000 0.278 198 P C -0.626 176.737 177.300 0.105 0.000 1.238 198 P CA -0.414 62.781 63.100 0.158 0.000 0.794 198 P CB 1.613 33.486 31.700 0.288 0.000 0.955 199 V N 3.747 123.699 119.914 0.063 0.000 2.326 199 V HA 0.228 4.358 4.120 0.017 0.000 0.281 199 V C 0.152 176.251 176.094 0.008 0.000 1.015 199 V CA -0.653 61.641 62.300 -0.010 0.000 0.823 199 V CB 1.778 33.543 31.823 -0.098 0.000 1.009 199 V HN 0.249 nan 8.190 nan 0.000 0.436 200 V N 4.522 124.436 119.914 -0.001 0.000 2.384 200 V HA 0.437 4.567 4.120 0.017 0.000 0.287 200 V C -0.237 175.836 176.094 -0.034 0.000 1.020 200 V CA -0.279 61.994 62.300 -0.045 0.000 0.850 200 V CB 1.565 33.344 31.823 -0.074 0.000 0.987 200 V HN 1.010 nan 8.190 nan 0.000 0.436 201 c N 2.900 121.467 118.600 -0.055 0.000 2.364 201 c HA 0.560 5.140 4.570 0.017 0.000 0.324 201 c C 0.871 174.929 174.090 -0.054 0.000 1.234 201 c CA -0.879 55.418 56.329 -0.054 0.000 1.417 201 c CB 0.361 42.822 42.510 -0.082 0.000 2.101 201 c HN 1.005 nan 8.230 nan 0.000 0.466 202 S N 1.166 116.843 115.700 -0.038 0.000 3.682 202 S HA -0.100 4.380 4.470 0.017 0.000 0.354 202 S C 1.155 175.733 174.600 -0.037 0.000 1.034 202 S CA 1.490 59.670 58.200 -0.033 0.000 1.084 202 S CB -1.637 61.539 63.200 -0.039 0.000 0.903 202 S HN 2.571 nan 8.310 nan 0.000 0.470 203 G N -0.681 108.095 108.800 -0.041 0.000 2.143 203 G HA2 -0.319 3.651 3.960 0.017 0.000 0.248 203 G HA3 -0.319 3.651 3.960 0.017 0.000 0.248 203 G C -0.049 174.799 174.900 -0.085 0.000 0.991 203 G CA 0.848 45.916 45.100 -0.053 0.000 0.689 203 G HN 0.631 nan 8.290 nan 0.000 0.522 210 Q N 2.092 121.907 119.800 0.024 0.000 2.392 210 Q HA 0.510 4.860 4.340 0.017 0.000 0.219 210 Q C 0.618 176.764 176.000 0.244 0.000 0.895 210 Q CA 0.845 56.680 55.803 0.053 0.000 0.929 210 Q CB 1.761 30.451 28.738 -0.080 0.000 1.077 210 Q HN 0.742 nan 8.270 nan 0.000 0.532 211 G N 0.172 109.131 108.800 0.265 0.000 2.672 211 G HA2 0.685 4.655 3.960 0.017 0.000 0.292 211 G HA3 0.685 4.655 3.960 0.017 0.000 0.292 211 G C -1.329 173.695 174.900 0.206 0.000 1.375 211 G CA -0.548 44.767 45.100 0.358 0.000 0.890 211 G HN 0.015 nan 8.290 nan 0.000 0.476 212 I N 0.585 121.281 120.570 0.211 0.000 2.498 212 I HA 0.246 4.426 4.170 0.017 0.000 0.290 212 I C -0.001 176.265 176.117 0.250 0.000 1.032 212 I CA -1.083 60.327 61.300 0.185 0.000 1.073 212 I CB 2.468 40.539 38.000 0.119 0.000 1.251 212 I HN 0.156 nan 8.210 nan 0.000 0.426 213 V N 5.099 125.175 119.914 0.270 0.000 2.452 213 V HA -0.052 4.078 4.120 0.017 0.000 0.286 213 V C 0.862 177.029 176.094 0.123 0.000 0.995 213 V CA 0.836 63.263 62.300 0.213 0.000 1.116 213 V CB 0.450 32.403 31.823 0.217 0.000 0.954 213 V HN 0.983 nan 8.190 nan 0.000 0.473 214 S N 5.405 121.068 115.700 -0.062 0.000 3.142 214 S HA 0.353 4.833 4.470 0.017 0.000 0.223 214 S C 0.153 174.813 174.600 0.100 0.000 0.939 214 S CA 0.075 58.359 58.200 0.141 0.000 0.826 214 S CB 0.504 63.768 63.200 0.106 0.000 0.823 214 S HN 0.874 nan 8.310 nan 0.000 0.612 215 W N -0.049 121.077 121.300 -0.291 0.000 2.962 215 W HA 0.638 5.309 4.660 0.018 0.000 0.405 215 W C -0.381 175.941 176.519 -0.329 0.000 1.121 215 W CA -0.423 56.746 57.345 -0.293 0.000 1.164 215 W CB 0.324 29.610 29.460 -0.289 0.000 1.489 215 W HN 0.692 nan 8.180 nan 0.000 0.599 216 G N 0.285 109.141 108.800 0.093 0.000 2.328 216 G HA2 0.387 4.357 3.960 0.017 0.000 0.299 216 G HA3 0.387 4.357 3.960 0.017 0.000 0.299 216 G C -1.823 173.202 174.900 0.207 0.000 1.435 216 G CA -0.069 45.001 45.100 -0.050 0.000 0.865 216 G HN 0.806 nan 8.290 nan 0.000 0.601 220 c N 0.938 119.568 118.600 0.051 0.000 3.370 220 c HA 0.796 5.376 4.570 0.017 0.000 0.190 220 c C -0.617 173.498 174.090 0.042 0.000 1.647 220 c CA -0.708 55.647 56.329 0.043 0.000 1.277 220 c CB -0.652 41.874 42.510 0.027 0.000 2.037 220 c HN 0.610 nan 8.230 nan 0.000 0.537 221 Q N 0.527 120.358 119.800 0.051 0.000 2.837 221 Q HA 0.159 4.509 4.340 0.017 0.000 0.239 221 Q C -1.135 174.886 176.000 0.035 0.000 1.001 221 Q CA -0.366 55.461 55.803 0.040 0.000 0.960 221 Q CB 0.921 29.685 28.738 0.044 0.000 1.923 221 Q HN 0.526 nan 8.270 nan 0.000 0.471 222 K N 1.457 121.871 120.400 0.024 0.000 2.489 222 K HA 0.020 4.350 4.320 0.017 0.000 0.278 222 K C -0.091 176.507 176.600 -0.004 0.000 1.000 222 K CA 0.818 57.115 56.287 0.017 0.000 1.012 222 K CB 0.040 32.547 32.500 0.012 0.000 0.903 222 K HN 0.727 nan 8.250 nan 0.000 0.485 223 N N 1.731 120.424 118.700 -0.012 0.000 2.708 223 N HA -0.174 4.576 4.740 0.017 0.000 0.251 223 N C -1.080 174.357 175.510 -0.122 0.000 1.123 223 N CA 0.722 53.739 53.050 -0.056 0.000 0.739 223 N CB -0.263 38.187 38.487 -0.061 0.000 1.113 223 N HN 0.438 nan 8.380 nan 0.000 0.561 224 K N -0.055 120.307 120.400 -0.064 0.000 2.842 224 K HA 0.264 4.594 4.320 0.017 0.000 0.176 224 K C -2.551 174.094 176.600 0.074 0.000 1.080 224 K CA -1.307 54.943 56.287 -0.061 0.000 0.954 224 K CB 1.224 33.739 32.500 0.026 0.000 1.203 224 K HN 0.136 nan 8.250 nan 0.000 0.611 225 P HA 0.046 nan 4.420 nan 0.000 0.272 225 P C 0.425 177.768 177.300 0.072 0.000 1.240 225 P CA -0.172 62.984 63.100 0.093 0.000 0.791 225 P CB 0.806 32.550 31.700 0.073 0.000 0.978 226 G N 0.216 109.021 108.800 0.009 0.000 2.442 226 G HA2 0.397 4.367 3.960 0.017 0.000 0.249 226 G HA3 0.397 4.367 3.960 0.017 0.000 0.249 226 G C -0.462 174.088 174.900 -0.582 0.000 1.263 226 G CA -0.355 44.584 45.100 -0.269 0.000 0.846 226 G HN 0.333 nan 8.290 nan 0.000 0.555 227 V N 2.330 121.595 119.914 -1.081 0.000 2.435 227 V HA 0.451 4.581 4.120 0.017 0.000 0.290 227 V C -0.886 174.409 176.094 -1.332 0.000 1.030 227 V CA -0.660 60.920 62.300 -1.199 0.000 0.881 227 V CB 0.900 31.597 31.823 -1.877 0.000 0.983 227 V HN 0.626 nan 8.190 nan 0.000 0.445 228 Y N 0.762 120.615 120.300 -0.745 0.000 2.462 228 Y HA 0.463 5.023 4.550 0.018 0.000 0.346 228 Y C 0.807 176.415 175.900 -0.486 0.000 0.976 228 Y CA -0.839 56.848 58.100 -0.689 0.000 1.044 228 Y CB 1.888 39.690 38.460 -1.096 0.000 1.230 228 Y HN 0.563 nan 8.280 nan 0.000 0.455 229 T N 2.851 117.390 114.554 -0.025 0.000 2.888 229 T HA 0.031 4.391 4.350 0.017 0.000 0.301 229 T C 0.109 174.984 174.700 0.291 0.000 1.001 229 T CA -0.335 61.837 62.100 0.120 0.000 1.147 229 T CB 0.140 69.065 68.868 0.094 0.000 0.931 229 T HN 0.395 nan 8.240 nan 0.000 0.541 230 K N 3.851 124.499 120.400 0.413 0.000 2.150 230 K HA 0.224 4.553 4.320 0.017 0.000 0.261 230 K C 1.036 177.893 176.600 0.429 0.000 1.127 230 K CA -0.323 56.264 56.287 0.500 0.000 0.989 230 K CB -0.156 32.573 32.500 0.382 0.000 1.475 230 K HN 0.389 nan 8.250 nan 0.000 0.391 231 V N 2.978 123.132 119.914 0.399 0.000 2.469 231 V HA -0.344 3.786 4.120 0.017 0.000 0.251 231 V C 2.227 178.486 176.094 0.275 0.000 1.064 231 V CA 1.885 64.413 62.300 0.380 0.000 1.066 231 V CB -0.912 31.055 31.823 0.240 0.000 0.667 231 V HN 0.984 nan 8.190 nan 0.000 0.461 232 c N 0.214 118.899 118.600 0.142 0.000 2.419 232 c HA -0.051 4.529 4.570 0.017 0.000 0.283 232 c C 2.185 176.277 174.090 0.003 0.000 1.373 232 c CA 0.455 56.817 56.329 0.054 0.000 1.781 232 c CB -1.656 40.851 42.510 -0.004 0.000 1.886 232 c HN 0.580 nan 8.230 nan 0.000 0.520 233 N N 0.085 118.735 118.700 -0.084 0.000 2.515 233 N HA 0.035 4.785 4.740 0.017 0.000 0.185 233 N C 0.573 175.822 175.510 -0.435 0.000 1.109 233 N CA 0.920 53.775 53.050 -0.324 0.000 0.903 233 N CB -0.365 37.785 38.487 -0.561 0.000 0.969 233 N HN 0.748 nan 8.380 nan 0.000 0.450 234 Y N -1.118 119.258 120.300 0.127 0.000 2.557 234 Y HA 0.269 4.829 4.550 0.016 0.000 0.247 234 Y C 1.761 177.818 175.900 0.261 0.000 1.164 234 Y CA -0.301 57.943 58.100 0.241 0.000 1.218 234 Y CB 0.239 38.865 38.460 0.277 0.000 1.210 234 Y HN -0.202 nan 8.280 nan 0.000 0.529 235 V N -0.904 119.150 119.914 0.234 0.000 2.343 235 V HA -0.264 3.866 4.120 0.017 0.000 0.247 235 V C 2.081 178.241 176.094 0.110 0.000 1.051 235 V CA 2.411 64.799 62.300 0.146 0.000 1.036 235 V CB -0.593 31.275 31.823 0.075 0.000 0.654 235 V HN 0.346 nan 8.190 nan 0.000 0.451 236 S N -1.315 114.457 115.700 0.120 0.000 2.368 236 S HA -0.242 4.238 4.470 0.017 0.000 0.224 236 S C 1.511 176.186 174.600 0.124 0.000 1.029 236 S CA 1.737 59.991 58.200 0.091 0.000 0.988 236 S CB -0.471 62.780 63.200 0.084 0.000 0.838 236 S HN 0.796 nan 8.310 nan 0.000 0.462 237 W N 2.376 123.715 121.300 0.066 0.000 2.358 237 W HA -0.071 4.599 4.660 0.016 0.000 0.303 237 W C 1.635 178.168 176.519 0.022 0.000 1.208 237 W CA 1.013 58.404 57.345 0.077 0.000 1.274 237 W CB -0.508 29.080 29.460 0.213 0.000 1.138 237 W HN 0.189 nan 8.180 nan 0.000 0.515 238 I N 0.855 121.383 120.570 -0.071 0.000 2.142 238 I HA -0.339 3.841 4.170 0.017 0.000 0.240 238 I C 2.417 178.275 176.117 -0.431 0.000 1.078 238 I CA 1.836 62.902 61.300 -0.391 0.000 1.343 238 I CB -0.636 37.308 38.000 -0.094 0.000 1.046 238 I HN -0.083 nan 8.210 nan 0.000 0.405 239 K N 0.091 120.352 120.400 -0.232 0.000 2.097 239 K HA -0.201 4.129 4.320 0.017 0.000 0.206 239 K C 2.241 178.690 176.600 -0.252 0.000 1.049 239 K CA 1.176 57.333 56.287 -0.217 0.000 0.933 239 K CB -0.117 32.316 32.500 -0.111 0.000 0.717 239 K HN 0.333 nan 8.250 nan 0.000 0.442 240 Q N -0.093 119.568 119.800 -0.231 0.000 2.079 240 Q HA -0.112 4.238 4.340 0.017 0.000 0.200 240 Q C 1.978 177.800 176.000 -0.296 0.000 0.974 240 Q CA 1.618 57.301 55.803 -0.199 0.000 0.840 240 Q CB 0.088 28.758 28.738 -0.112 0.000 0.898 240 Q HN 0.324 nan 8.270 nan 0.000 0.430 241 T N 2.275 116.527 114.554 -0.504 0.000 2.737 241 T HA -0.113 4.247 4.350 0.017 0.000 0.265 241 T C 1.817 176.169 174.700 -0.579 0.000 1.038 241 T CA 1.278 63.036 62.100 -0.570 0.000 1.144 241 T CB -0.219 68.069 68.868 -0.967 0.000 0.866 241 T HN 0.426 nan 8.240 nan 0.000 0.434 242 I N 0.766 120.855 120.570 -0.803 0.000 2.546 242 I HA 0.117 4.297 4.170 0.017 0.000 0.255 242 I C 2.304 178.185 176.117 -0.393 0.000 1.163 242 I CA 1.338 62.025 61.300 -1.020 0.000 1.457 242 I CB -1.283 35.774 38.000 -1.570 0.000 1.092 242 I HN 0.122 nan 8.210 nan 0.000 0.434 243 A N 0.840 123.494 122.820 -0.278 0.000 2.119 243 A HA 0.025 4.355 4.320 0.017 0.000 0.217 243 A C 2.162 179.707 177.584 -0.065 0.000 1.153 243 A CA 1.295 53.258 52.037 -0.124 0.000 0.692 243 A CB -0.497 18.438 19.000 -0.109 0.000 0.799 243 A HN 0.536 nan 8.150 nan 0.000 0.458 244 S N 0.007 115.655 115.700 -0.088 0.000 2.540 244 S HA 0.191 4.671 4.470 0.017 0.000 0.218 244 S C 0.402 175.014 174.600 0.020 0.000 0.977 244 S CA -0.515 57.665 58.200 -0.032 0.000 0.918 244 S CB -0.027 63.145 63.200 -0.048 0.000 0.806 244 S HN 0.592 nan 8.310 nan 0.000 0.496 245 N N 0.000 118.743 118.700 0.072 0.000 1.763 245 N HA 0.000 4.750 4.740 0.017 0.000 0.220 245 N CA 0.000 53.173 53.050 0.206 0.000 0.885 245 N CB 0.000 38.662 38.487 0.291 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667