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 1p2i_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 0.000 176.107 176.117 -0.017 0.000 1.063 16 I CA 0.000 61.293 61.300 -0.011 0.000 1.566 16 I CB 0.000 37.955 38.000 -0.075 0.000 1.214 17 V N 4.116 124.033 119.914 0.004 0.000 2.427 17 V HA 0.714 4.834 4.120 -0.000 0.000 0.286 17 V C 1.137 177.235 176.094 0.006 0.000 1.034 17 V CA 0.475 62.775 62.300 -0.000 0.000 0.893 17 V CB 1.405 33.234 31.823 0.009 0.000 0.982 17 V HN 1.125 nan 8.190 nan 0.000 0.452 18 G N 3.431 112.230 108.800 -0.002 0.000 2.160 18 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.251 18 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.251 18 G C 0.466 175.377 174.900 0.019 0.000 1.008 18 G CA 0.297 45.397 45.100 -0.000 0.000 0.724 18 G HN 1.299 nan 8.290 nan 0.000 0.514 19 G N -0.706 108.098 108.800 0.007 0.000 2.782 19 G HA2 0.895 4.855 3.960 -0.000 0.000 0.201 19 G HA3 0.895 4.855 3.960 -0.000 0.000 0.201 19 G C -0.354 174.593 174.900 0.079 0.000 1.374 19 G CA -0.362 44.740 45.100 0.002 0.000 1.039 19 G HN 1.391 nan 8.290 nan 0.000 0.576 20 Y N -3.376 116.904 120.300 -0.032 0.000 2.625 20 Y HA 0.649 5.199 4.550 0.000 0.000 0.338 20 Y C -0.295 175.580 175.900 -0.042 0.000 1.123 20 Y CA -1.341 56.739 58.100 -0.032 0.000 1.046 20 Y CB 0.611 39.054 38.460 -0.027 0.000 1.299 20 Y HN 0.411 nan 8.280 nan 0.000 0.464 21 T N 1.904 116.524 114.554 0.111 0.000 2.784 21 T HA 0.068 4.418 4.350 -0.000 0.000 0.291 21 T C 0.880 175.626 174.700 0.077 0.000 0.942 21 T CA -0.122 61.993 62.100 0.024 0.000 1.161 21 T CB 0.084 68.984 68.868 0.053 0.000 0.885 21 T HN 0.906 nan 8.240 nan 0.000 0.534 22 c N 2.850 121.393 118.600 -0.095 0.000 2.413 22 c HA 0.298 4.868 4.570 -0.000 0.000 0.277 22 c C 1.705 175.822 174.090 0.044 0.000 1.228 22 c CA 0.566 56.869 56.329 -0.044 0.000 1.731 22 c CB -1.616 40.791 42.510 -0.170 0.000 2.042 22 c HN 1.231 nan 8.230 nan 0.000 0.468 23 G N -1.020 107.785 108.800 0.008 0.000 2.841 23 G HA2 0.445 4.405 3.960 -0.000 0.000 0.684 23 G HA3 0.445 4.405 3.960 -0.000 0.000 0.684 23 G C -0.457 174.446 174.900 0.006 0.000 1.273 23 G CA -0.460 44.654 45.100 0.023 0.000 0.811 23 G HN 1.162 nan 8.290 nan 0.000 0.631 24 A N 2.335 125.168 122.820 0.020 0.000 2.572 24 A HA 0.381 4.701 4.320 -0.000 0.000 0.256 24 A C 1.523 179.115 177.584 0.014 0.000 1.041 24 A CA 1.289 53.342 52.037 0.027 0.000 0.790 24 A CB -0.301 18.718 19.000 0.032 0.000 0.947 24 A HN 2.049 nan 8.150 nan 0.000 0.518 25 N N 1.228 119.934 118.700 0.011 0.000 2.708 25 N HA -0.207 4.533 4.740 -0.000 0.000 0.249 25 N C 0.889 176.380 175.510 -0.033 0.000 1.097 25 N CA 1.587 54.633 53.050 -0.007 0.000 0.710 25 N CB -1.800 36.695 38.487 0.013 0.000 1.032 25 N HN 1.089 nan 8.380 nan 0.000 0.551 26 T N -4.209 110.315 114.554 -0.048 0.000 3.113 26 T HA 0.200 4.550 4.350 -0.000 0.000 0.256 26 T C 0.858 175.499 174.700 -0.098 0.000 1.131 26 T CA 0.371 62.446 62.100 -0.042 0.000 1.074 26 T CB 0.442 69.302 68.868 -0.014 0.000 0.944 26 T HN 0.048 nan 8.240 nan 0.000 0.516 27 V N 3.603 123.396 119.914 -0.202 0.000 2.320 27 V HA 0.284 4.404 4.120 -0.000 0.000 0.257 27 V C -1.551 174.245 176.094 -0.496 0.000 0.996 27 V CA -1.683 60.344 62.300 -0.455 0.000 0.928 27 V CB 1.132 32.650 31.823 -0.509 0.000 1.169 27 V HN 0.170 nan 8.190 nan 0.000 0.475 28 P HA -0.181 nan 4.420 nan 0.000 0.222 28 P C 1.003 178.270 177.300 -0.054 0.000 1.142 28 P CA 1.477 64.514 63.100 -0.105 0.000 0.788 28 P CB 0.067 31.773 31.700 0.011 0.000 0.767 29 Y N -1.348 118.976 120.300 0.040 0.000 2.482 29 Y HA 0.396 4.946 4.550 -0.000 0.000 0.270 29 Y C 1.187 177.121 175.900 0.056 0.000 1.152 29 Y CA -1.100 57.028 58.100 0.048 0.000 1.292 29 Y CB -1.270 37.214 38.460 0.040 0.000 1.070 29 Y HN -0.137 nan 8.280 nan 0.000 0.528 30 Q N 2.810 122.483 119.800 -0.212 0.000 2.296 30 Q HA 0.448 4.788 4.340 -0.000 0.000 0.262 30 Q C -0.479 175.597 176.000 0.127 0.000 0.981 30 Q CA -0.475 55.296 55.803 -0.052 0.000 0.905 30 Q CB 1.215 29.799 28.738 -0.255 0.000 1.186 30 Q HN 0.348 nan 8.270 nan 0.000 0.399 31 V N 0.803 120.837 119.914 0.201 0.000 3.046 31 V HA 0.859 4.979 4.120 -0.000 0.000 0.316 31 V C -0.675 175.598 176.094 0.298 0.000 1.104 31 V CA -0.747 61.685 62.300 0.220 0.000 1.006 31 V CB 1.969 33.861 31.823 0.114 0.000 1.058 31 V HN 0.730 nan 8.190 nan 0.000 0.440 32 S N 2.027 117.812 115.700 0.141 0.000 2.482 32 S HA 0.717 5.187 4.470 -0.000 0.000 0.303 32 S C -0.759 173.750 174.600 -0.153 0.000 1.091 32 S CA -0.762 57.468 58.200 0.049 0.000 1.057 32 S CB 0.831 63.874 63.200 -0.262 0.000 1.031 32 S HN 0.798 nan 8.310 nan 0.000 0.485 33 L N 5.121 126.127 121.223 -0.361 0.000 2.275 33 L HA 0.517 4.857 4.340 -0.000 0.000 0.288 33 L C 0.599 177.136 176.870 -0.554 0.000 1.046 33 L CA -0.669 53.858 54.840 -0.522 0.000 0.805 33 L CB 1.004 42.543 42.059 -0.866 0.000 1.193 33 L HN 0.687 nan 8.230 nan 0.000 0.426 38 G N 1.137 109.838 108.800 -0.166 0.000 2.195 38 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.224 38 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.224 38 G C -0.266 174.722 174.900 0.147 0.000 0.990 38 G CA 0.618 45.725 45.100 0.012 0.000 0.639 38 G HN 1.830 nan 8.290 nan 0.000 0.514 39 Y N -2.549 117.726 120.300 -0.042 0.000 2.765 39 Y HA 0.664 5.214 4.550 -0.000 0.000 0.350 39 Y C -0.579 175.334 175.900 0.022 0.000 1.196 39 Y CA -1.353 56.730 58.100 -0.029 0.000 1.119 39 Y CB 0.032 38.474 38.460 -0.032 0.000 1.368 39 Y HN 0.493 nan 8.280 nan 0.000 0.463 40 H N 2.288 121.326 119.070 -0.054 0.000 2.848 40 H HA 0.372 4.928 4.556 0.000 0.000 0.317 40 H C -0.050 175.273 175.328 -0.009 0.000 1.046 40 H CA 0.378 56.336 56.048 -0.151 0.000 1.470 40 H CB 0.556 30.205 29.762 -0.188 0.000 1.483 40 H HN 0.655 nan 8.280 nan 0.000 0.548 41 F N 1.220 120.696 119.950 -0.789 0.000 2.831 41 F HA 0.448 4.975 4.527 0.000 0.000 0.334 41 F C -0.578 174.966 175.800 -0.427 0.000 1.071 41 F CA -0.651 57.075 58.000 -0.457 0.000 1.172 41 F CB 0.053 38.823 39.000 -0.383 0.000 1.054 41 F HN 0.467 nan 8.300 nan 0.000 0.572 42 c N 0.405 118.212 118.600 -1.322 0.000 3.306 42 c HA 0.772 5.342 4.570 -0.000 0.000 0.335 42 c C 0.553 174.353 174.090 -0.483 0.000 1.382 42 c CA -0.502 55.382 56.329 -0.742 0.000 1.254 42 c CB 1.190 43.249 42.510 -0.752 0.000 1.555 42 c HN 0.688 nan 8.230 nan 0.000 0.463 43 G N -0.266 108.475 108.800 -0.098 0.000 2.705 43 G HA2 0.855 4.815 3.960 -0.000 0.000 0.299 43 G HA3 0.855 4.815 3.960 -0.000 0.000 0.299 43 G C -0.422 174.479 174.900 0.002 0.000 1.315 43 G CA 0.095 45.254 45.100 0.098 0.000 1.045 43 G HN 1.451 nan 8.290 nan 0.000 0.517 44 G N -1.785 107.061 108.800 0.076 0.000 2.576 44 G HA2 0.513 4.473 3.960 -0.000 0.000 0.290 44 G HA3 0.513 4.473 3.960 -0.000 0.000 0.290 44 G C -1.415 173.561 174.900 0.128 0.000 1.442 44 G CA -0.303 44.836 45.100 0.065 0.000 0.792 44 G HN 0.827 nan 8.290 nan 0.000 0.491 45 S N -0.383 115.400 115.700 0.137 0.000 2.561 45 S HA 0.480 4.950 4.470 -0.000 0.000 0.303 45 S C -0.654 174.047 174.600 0.168 0.000 1.110 45 S CA -0.479 57.838 58.200 0.194 0.000 1.034 45 S CB 1.586 64.886 63.200 0.167 0.000 1.010 45 S HN 0.710 nan 8.310 nan 0.000 0.482 46 L N 5.293 126.634 121.223 0.197 0.000 2.361 46 L HA 0.432 4.772 4.340 -0.000 0.000 0.278 46 L C 0.538 177.494 176.870 0.143 0.000 1.113 46 L CA 0.375 55.313 54.840 0.163 0.000 0.849 46 L CB 0.099 42.254 42.059 0.159 0.000 1.155 46 L HN 0.810 nan 8.230 nan 0.000 0.452 47 I N 1.339 121.989 120.570 0.132 0.000 4.227 47 I HA 0.431 4.601 4.170 -0.000 0.000 0.334 47 I C 0.187 176.365 176.117 0.100 0.000 1.341 47 I CA -0.166 61.190 61.300 0.093 0.000 1.123 47 I CB 0.128 38.172 38.000 0.073 0.000 1.097 47 I HN 0.602 nan 8.210 nan 0.000 0.399 48 N N 1.058 119.845 118.700 0.145 0.000 2.859 48 N HA 0.067 4.807 4.740 -0.000 0.000 0.250 48 N C 0.444 176.042 175.510 0.148 0.000 1.341 48 N CA 0.471 53.612 53.050 0.152 0.000 0.881 48 N CB 1.953 40.570 38.487 0.215 0.000 1.516 48 N HN 0.023 nan 8.380 nan 0.000 0.503 49 S N 0.960 116.729 115.700 0.116 0.000 2.469 49 S HA -0.111 4.359 4.470 -0.000 0.000 0.238 49 S C 0.816 175.448 174.600 0.053 0.000 0.998 49 S CA 1.156 59.403 58.200 0.078 0.000 0.957 49 S CB -0.151 63.084 63.200 0.059 0.000 0.764 49 S HN 0.666 nan 8.310 nan 0.000 0.514 50 Q N -1.231 118.619 119.800 0.082 0.000 2.164 50 Q HA 0.305 4.645 4.340 -0.000 0.000 0.226 50 Q C -1.208 174.608 176.000 -0.308 0.000 0.813 50 Q CA -0.273 55.472 55.803 -0.097 0.000 0.978 50 Q CB 0.609 29.280 28.738 -0.112 0.000 1.149 50 Q HN 0.617 nan 8.270 nan 0.000 0.489 51 W N 0.316 121.620 121.300 0.007 0.000 2.915 51 W HA 0.584 5.244 4.660 -0.000 0.000 0.337 51 W C -0.871 175.658 176.519 0.017 0.000 1.102 51 W CA -0.660 56.687 57.345 0.003 0.000 1.224 51 W CB 1.480 30.932 29.460 -0.014 0.000 1.416 51 W HN -0.350 nan 8.180 nan 0.000 0.503 52 V N 3.065 123.134 119.914 0.259 0.000 2.735 52 V HA 0.564 4.684 4.120 -0.000 0.000 0.310 52 V C -0.691 175.515 176.094 0.187 0.000 1.061 52 V CA -1.141 61.263 62.300 0.173 0.000 0.913 52 V CB 1.976 33.853 31.823 0.090 0.000 1.005 52 V HN 0.284 nan 8.190 nan 0.000 0.428 53 V N 3.279 123.280 119.914 0.147 0.000 2.427 53 V HA 0.749 4.869 4.120 -0.000 0.000 0.286 53 V C 0.166 176.313 176.094 0.088 0.000 1.034 53 V CA 0.183 62.561 62.300 0.130 0.000 0.893 53 V CB 1.633 33.528 31.823 0.118 0.000 0.982 53 V HN 0.970 nan 8.190 nan 0.000 0.452 54 S N 2.718 118.455 115.700 0.062 0.000 2.880 54 S HA 0.883 5.353 4.470 -0.000 0.000 0.308 54 S C -0.596 173.978 174.600 -0.043 0.000 1.195 54 S CA 0.104 58.304 58.200 -0.000 0.000 0.866 54 S CB 1.719 64.898 63.200 -0.036 0.000 1.254 54 S HN 1.092 nan 8.310 nan 0.000 0.571 55 A N 0.496 123.233 122.820 -0.137 0.000 2.293 55 A HA 0.765 5.085 4.320 -0.000 0.000 0.302 55 A C 1.153 178.569 177.584 -0.280 0.000 1.119 55 A CA 0.160 52.063 52.037 -0.224 0.000 0.823 55 A CB 0.424 19.191 19.000 -0.388 0.000 1.097 55 A HN 1.316 nan 8.150 nan 0.000 0.491 56 A N 0.800 123.409 122.820 -0.351 0.000 1.972 56 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 56 A C 1.687 179.019 177.584 -0.421 0.000 1.169 56 A CA 1.723 53.451 52.037 -0.515 0.000 0.635 56 A CB -0.971 17.318 19.000 -1.185 0.000 0.810 56 A HN 1.057 nan 8.150 nan 0.000 0.446 57 H N -2.290 116.600 119.070 -0.300 0.000 2.563 57 H HA 0.033 4.589 4.556 0.000 0.000 0.272 57 H C 1.124 176.499 175.328 0.078 0.000 1.005 57 H CA 1.062 57.092 56.048 -0.029 0.000 1.171 57 H CB -0.683 29.128 29.762 0.082 0.000 1.351 57 H HN 0.390 nan 8.280 nan 0.000 0.602 58 c N 1.050 119.526 118.600 -0.207 0.000 2.673 58 c HA 0.094 4.664 4.570 -0.000 0.000 0.274 58 c C 0.749 174.931 174.090 0.153 0.000 1.276 58 c CA -0.713 55.629 56.329 0.021 0.000 1.701 58 c CB -2.234 40.203 42.510 -0.122 0.000 1.836 58 c HN 0.556 nan 8.230 nan 0.000 0.596 59 Y N 2.958 123.264 120.300 0.010 0.000 2.620 59 Y HA 0.301 4.851 4.550 -0.000 0.000 0.330 59 Y C 0.340 176.237 175.900 -0.004 0.000 1.186 59 Y CA 1.003 59.114 58.100 0.017 0.000 1.467 59 Y CB 0.049 38.507 38.460 -0.003 0.000 1.262 59 Y HN 0.227 nan 8.280 nan 0.000 0.550 60 K N 3.352 123.132 120.400 -1.032 0.000 2.568 60 K HA 0.327 4.647 4.320 -0.000 0.000 0.273 60 K C -1.209 174.892 176.600 -0.833 0.000 0.951 60 K CA -0.837 54.974 56.287 -0.795 0.000 0.854 60 K CB 1.800 33.911 32.500 -0.649 0.000 1.424 60 K HN 0.700 nan 8.250 nan 0.000 0.427 61 S N -0.444 114.958 115.700 -0.497 0.000 2.632 61 S HA 0.567 5.037 4.470 -0.000 0.000 0.271 61 S C 0.836 175.304 174.600 -0.219 0.000 1.260 61 S CA 0.226 58.259 58.200 -0.280 0.000 1.010 61 S CB 1.300 64.438 63.200 -0.104 0.000 0.965 61 S HN 0.981 nan 8.310 nan 0.000 0.534 62 G N 0.798 109.509 108.800 -0.148 0.000 2.221 62 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.265 62 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.265 62 G C -0.078 174.743 174.900 -0.131 0.000 1.041 62 G CA 0.078 45.104 45.100 -0.122 0.000 0.807 62 G HN 0.801 nan 8.290 nan 0.000 0.502 63 I N 0.155 120.647 120.570 -0.129 0.000 2.588 63 I HA 0.234 4.404 4.170 -0.000 0.000 0.283 63 I C 0.748 176.815 176.117 -0.083 0.000 1.119 63 I CA 0.183 61.436 61.300 -0.077 0.000 1.419 63 I CB 1.308 39.281 38.000 -0.045 0.000 1.394 63 I HN 0.320 nan 8.210 nan 0.000 0.562 64 Q N 5.905 125.648 119.800 -0.096 0.000 2.331 64 Q HA 0.440 4.780 4.340 -0.000 0.000 0.267 64 Q C -1.600 174.311 176.000 -0.149 0.000 1.006 64 Q CA -0.713 55.015 55.803 -0.125 0.000 0.818 64 Q CB 2.009 30.645 28.738 -0.170 0.000 1.276 64 Q HN 0.479 nan 8.270 nan 0.000 0.450 65 V N 4.856 124.705 119.914 -0.109 0.000 2.432 65 V HA 0.407 4.527 4.120 -0.000 0.000 0.275 65 V C -0.064 175.985 176.094 -0.075 0.000 1.043 65 V CA -0.335 61.909 62.300 -0.094 0.000 0.925 65 V CB 1.199 32.992 31.823 -0.050 0.000 0.985 65 V HN 0.729 nan 8.190 nan 0.000 0.466 66 R N 5.019 125.460 120.500 -0.100 0.000 2.288 66 R HA 0.628 4.968 4.340 -0.000 0.000 0.326 66 R C -1.235 175.109 176.300 0.074 0.000 0.959 66 R CA -0.582 55.501 56.100 -0.028 0.000 0.834 66 R CB 1.237 31.386 30.300 -0.253 0.000 1.157 66 R HN 0.495 nan 8.270 nan 0.000 0.470 70 E N 0.345 120.649 120.200 0.174 0.000 2.313 70 E HA 0.439 4.789 4.350 -0.000 0.000 0.272 70 E C 0.052 176.852 176.600 0.333 0.000 1.038 70 E CA -0.196 56.319 56.400 0.192 0.000 0.863 70 E CB 2.596 32.329 29.700 0.055 0.000 1.060 70 E HN 0.205 nan 8.360 nan 0.000 0.402 71 D N 0.530 121.093 120.400 0.272 0.000 3.045 71 D HA -0.065 4.575 4.640 -0.000 0.000 0.196 71 D C -0.175 176.333 176.300 0.346 0.000 1.520 71 D CA -0.164 54.024 54.000 0.314 0.000 1.466 71 D CB 0.209 41.102 40.800 0.154 0.000 1.152 71 D HN 0.233 nan 8.370 nan 0.000 0.254 72 N N 1.376 120.176 118.700 0.166 0.000 2.402 72 N HA 0.077 4.817 4.740 -0.000 0.000 0.252 72 N C 1.217 176.721 175.510 -0.010 0.000 1.118 72 N CA -0.050 53.062 53.050 0.103 0.000 0.945 72 N CB 0.439 38.966 38.487 0.067 0.000 1.147 72 N HN 0.467 nan 8.380 nan 0.000 0.495 73 I N 0.264 120.731 120.570 -0.171 0.000 3.176 73 I HA -0.004 4.166 4.170 -0.000 0.000 0.275 73 I C 0.494 176.510 176.117 -0.168 0.000 1.298 73 I CA 0.624 61.713 61.300 -0.352 0.000 1.445 73 I CB -0.083 37.438 38.000 -0.798 0.000 1.075 73 I HN 0.200 nan 8.210 nan 0.000 0.482 74 N N 0.917 119.572 118.700 -0.075 0.000 2.236 74 N HA 0.238 4.978 4.740 -0.000 0.000 0.196 74 N C -0.167 175.345 175.510 0.005 0.000 1.114 74 N CA 0.321 53.355 53.050 -0.027 0.000 0.859 74 N CB 1.723 40.206 38.487 -0.007 0.000 0.982 74 N HN 0.208 nan 8.380 nan 0.000 0.493 75 V N 1.012 120.933 119.914 0.012 0.000 2.841 75 V HA 0.297 4.417 4.120 -0.000 0.000 0.310 75 V C -0.069 176.045 176.094 0.032 0.000 1.090 75 V CA -0.916 61.398 62.300 0.024 0.000 0.930 75 V CB 2.904 34.740 31.823 0.022 0.000 1.014 75 V HN -0.295 nan 8.190 nan 0.000 0.425 76 V N 3.714 123.644 119.914 0.026 0.000 2.439 76 V HA 0.199 4.319 4.120 -0.000 0.000 0.271 76 V C 0.957 177.047 176.094 -0.007 0.000 1.040 76 V CA 0.256 62.558 62.300 0.004 0.000 1.002 76 V CB 0.677 32.485 31.823 -0.025 0.000 1.000 76 V HN 1.039 nan 8.190 nan 0.000 0.477 77 E N 3.508 123.705 120.200 -0.006 0.000 2.489 77 E HA 0.279 4.629 4.350 -0.000 0.000 0.204 77 E C 1.552 178.142 176.600 -0.017 0.000 1.006 77 E CA 0.600 56.998 56.400 -0.002 0.000 0.936 77 E CB 0.822 30.532 29.700 0.017 0.000 1.002 77 E HN 1.035 nan 8.360 nan 0.000 0.488 78 G N 1.864 110.640 108.800 -0.041 0.000 2.184 78 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.206 78 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.206 78 G C 0.504 175.376 174.900 -0.047 0.000 0.995 78 G CA 0.111 45.182 45.100 -0.049 0.000 0.651 78 G HN 0.305 nan 8.290 nan 0.000 0.511 79 N N 0.125 118.804 118.700 -0.034 0.000 2.177 79 N HA 0.244 4.984 4.740 -0.000 0.000 0.218 79 N C -0.146 175.351 175.510 -0.021 0.000 1.182 79 N CA -0.254 52.785 53.050 -0.019 0.000 0.882 79 N CB 0.642 39.133 38.487 0.007 0.000 1.052 79 N HN 0.436 nan 8.380 nan 0.000 0.519 80 E N 1.196 121.358 120.200 -0.063 0.000 2.343 80 E HA 0.217 4.567 4.350 -0.000 0.000 0.269 80 E C -0.440 176.076 176.600 -0.140 0.000 1.047 80 E CA 0.211 56.570 56.400 -0.067 0.000 0.874 80 E CB 0.975 30.607 29.700 -0.113 0.000 1.033 80 E HN 0.068 nan 8.360 nan 0.000 0.409 81 Q N 1.919 121.722 119.800 0.005 0.000 2.290 81 Q HA 0.344 4.684 4.340 -0.000 0.000 0.269 81 Q C -1.126 175.038 176.000 0.275 0.000 1.016 81 Q CA -0.234 55.586 55.803 0.027 0.000 0.754 81 Q CB 1.428 30.192 28.738 0.043 0.000 1.247 81 Q HN 0.518 nan 8.270 nan 0.000 0.451 82 F N 4.343 124.275 119.950 -0.030 0.000 2.361 82 F HA 0.528 5.055 4.527 0.000 0.000 0.364 82 F C 0.113 175.890 175.800 -0.039 0.000 1.120 82 F CA -0.885 57.092 58.000 -0.039 0.000 1.102 82 F CB 0.956 39.932 39.000 -0.040 0.000 1.183 82 F HN 0.281 nan 8.300 nan 0.000 0.476 83 I N 2.446 123.090 120.570 0.125 0.000 2.499 83 I HA 0.200 4.370 4.170 -0.000 0.000 0.288 83 I C -0.246 175.863 176.117 -0.014 0.000 1.048 83 I CA -0.561 60.762 61.300 0.039 0.000 1.062 83 I CB 2.150 40.157 38.000 0.012 0.000 1.238 83 I HN 0.401 nan 8.210 nan 0.000 0.426 84 S N 3.617 119.301 115.700 -0.026 0.000 2.585 84 S HA 0.459 4.929 4.470 -0.000 0.000 0.273 84 S C 0.313 174.867 174.600 -0.076 0.000 1.339 84 S CA -0.657 57.511 58.200 -0.053 0.000 1.028 84 S CB 1.217 64.389 63.200 -0.046 0.000 0.906 84 S HN 0.694 nan 8.310 nan 0.000 0.528 85 A N 1.730 124.498 122.820 -0.085 0.000 2.366 85 A HA 0.424 4.744 4.320 -0.000 0.000 0.272 85 A C 1.154 178.677 177.584 -0.101 0.000 1.135 85 A CA -0.374 51.600 52.037 -0.105 0.000 0.804 85 A CB 0.117 19.063 19.000 -0.090 0.000 1.064 85 A HN 0.883 nan 8.150 nan 0.000 0.499 86 S N 1.661 117.278 115.700 -0.137 0.000 2.492 86 S HA 0.228 4.698 4.470 -0.000 0.000 0.218 86 S C 0.476 175.022 174.600 -0.090 0.000 1.016 86 S CA 0.253 58.386 58.200 -0.111 0.000 0.916 86 S CB 0.005 63.124 63.200 -0.135 0.000 0.791 86 S HN 0.668 nan 8.310 nan 0.000 0.513 87 K N 0.531 120.861 120.400 -0.115 0.000 2.543 87 K HA 0.526 4.846 4.320 -0.000 0.000 0.255 87 K C -1.689 174.918 176.600 0.012 0.000 0.934 87 K CA -0.321 55.945 56.287 -0.035 0.000 0.810 87 K CB 2.313 34.792 32.500 -0.034 0.000 1.315 87 K HN -0.035 nan 8.250 nan 0.000 0.433 88 S N 2.642 118.415 115.700 0.122 0.000 2.664 88 S HA 0.410 4.880 4.470 -0.000 0.000 0.262 88 S C -0.471 174.292 174.600 0.272 0.000 1.229 88 S CA -0.624 57.696 58.200 0.200 0.000 1.151 88 S CB 0.112 63.434 63.200 0.205 0.000 1.054 88 S HN 0.398 nan 8.310 nan 0.000 0.483 89 I N 3.131 123.854 120.570 0.255 0.000 2.291 89 I HA 0.291 4.461 4.170 -0.000 0.000 0.290 89 I C -0.099 176.178 176.117 0.266 0.000 1.050 89 I CA -0.670 60.775 61.300 0.242 0.000 1.245 89 I CB 0.971 39.119 38.000 0.247 0.000 1.405 89 I HN 0.201 nan 8.210 nan 0.000 0.478 90 V N 5.775 125.797 119.914 0.179 0.000 2.649 90 V HA 0.051 4.171 4.120 -0.000 0.000 0.292 90 V C 0.756 176.964 176.094 0.191 0.000 1.055 90 V CA -0.510 61.870 62.300 0.133 0.000 1.023 90 V CB 0.923 32.751 31.823 0.007 0.000 0.992 90 V HN 0.607 nan 8.190 nan 0.000 0.480 91 H N 7.958 127.045 119.070 0.028 0.000 3.094 91 H HA 0.011 4.566 4.556 -0.000 0.000 0.320 91 H C -1.391 173.924 175.328 -0.022 0.000 1.000 91 H CA -0.964 54.983 56.048 -0.168 0.000 1.413 91 H CB 1.519 30.972 29.762 -0.514 0.000 1.405 91 H HN 0.422 nan 8.280 nan 0.000 0.586 92 P HA -0.098 nan 4.420 nan 0.000 0.221 92 P C 0.636 177.998 177.300 0.103 0.000 1.145 92 P CA 0.914 63.998 63.100 -0.027 0.000 0.795 92 P CB 0.418 32.069 31.700 -0.081 0.000 0.775 93 S N -1.960 113.940 115.700 0.333 0.000 2.568 93 S HA 0.093 4.563 4.470 -0.000 0.000 0.232 93 S C 0.278 174.978 174.600 0.166 0.000 0.975 93 S CA -0.663 57.675 58.200 0.231 0.000 0.949 93 S CB -0.833 62.496 63.200 0.215 0.000 0.829 93 S HN 0.207 nan 8.310 nan 0.000 0.479 94 Y N 3.492 123.840 120.300 0.080 0.000 2.620 94 Y HA 0.106 4.656 4.550 0.000 0.000 0.330 94 Y C 0.282 176.174 175.900 -0.012 0.000 1.186 94 Y CA 0.129 58.227 58.100 -0.003 0.000 1.467 94 Y CB 0.322 38.788 38.460 0.011 0.000 1.262 94 Y HN 0.069 nan 8.280 nan 0.000 0.550 95 N N 3.963 122.264 118.700 -0.665 0.000 2.476 95 N HA 0.033 4.773 4.740 -0.000 0.000 0.257 95 N C 0.128 175.061 175.510 -0.962 0.000 0.970 95 N CA 0.129 52.814 53.050 -0.609 0.000 0.938 95 N CB 1.432 39.734 38.487 -0.307 0.000 1.144 95 N HN 0.811 nan 8.380 nan 0.000 0.500 96 S N 2.734 117.924 115.700 -0.850 0.000 2.595 96 S HA 0.017 4.487 4.470 -0.000 0.000 0.235 96 S C 0.871 175.287 174.600 -0.306 0.000 0.974 96 S CA 0.401 58.266 58.200 -0.558 0.000 0.942 96 S CB 0.059 63.131 63.200 -0.213 0.000 0.766 96 S HN 0.527 nan 8.310 nan 0.000 0.536 97 N N 1.689 120.209 118.700 -0.301 0.000 2.511 97 N HA 0.010 4.750 4.740 -0.000 0.000 0.190 97 N C 1.871 177.223 175.510 -0.262 0.000 1.037 97 N CA 1.821 54.734 53.050 -0.228 0.000 0.895 97 N CB -0.642 37.740 38.487 -0.173 0.000 1.149 97 N HN 0.710 nan 8.380 nan 0.000 0.437 98 T N -0.608 113.790 114.554 -0.259 0.000 3.067 98 T HA 0.225 4.575 4.350 -0.000 0.000 0.257 98 T C 1.141 175.667 174.700 -0.290 0.000 1.105 98 T CA 0.142 62.093 62.100 -0.248 0.000 1.104 98 T CB -0.018 68.751 68.868 -0.165 0.000 0.925 98 T HN 0.231 nan 8.240 nan 0.000 0.498 99 L N -0.107 120.944 121.223 -0.287 0.000 4.759 99 L HA -0.187 4.153 4.340 -0.000 0.000 0.419 99 L C 0.417 177.299 176.870 0.020 0.000 1.093 99 L CA 0.246 54.997 54.840 -0.150 0.000 1.037 99 L CB -2.697 39.157 42.059 -0.341 0.000 2.095 99 L HN 0.550 nan 8.230 nan 0.000 0.739 100 N N 1.703 120.374 118.700 -0.048 0.000 2.492 100 N HA 0.033 4.773 4.740 -0.000 0.000 0.260 100 N C 0.537 176.091 175.510 0.073 0.000 1.215 100 N CA 0.310 53.373 53.050 0.022 0.000 0.923 100 N CB 0.299 38.772 38.487 -0.024 0.000 1.092 100 N HN 0.289 nan 8.380 nan 0.000 0.448 101 N N 1.722 120.460 118.700 0.063 0.000 2.756 101 N HA -0.192 4.548 4.740 -0.000 0.000 0.248 101 N C -1.262 174.224 175.510 -0.040 0.000 1.062 101 N CA 0.562 53.550 53.050 -0.104 0.000 0.696 101 N CB -1.103 37.203 38.487 -0.302 0.000 0.946 101 N HN 0.662 nan 8.380 nan 0.000 0.548 102 D N 1.313 121.739 120.400 0.042 0.000 2.600 102 D HA 0.360 5.000 4.640 -0.000 0.000 0.226 102 D C 0.100 176.299 176.300 -0.167 0.000 1.119 102 D CA 0.089 54.093 54.000 0.008 0.000 1.051 102 D CB -0.269 40.646 40.800 0.191 0.000 1.106 102 D HN 0.523 nan 8.370 nan 0.000 0.491 103 I N 1.425 121.835 120.570 -0.268 0.000 2.722 103 I HA 0.453 4.623 4.170 -0.000 0.000 0.295 103 I C -1.749 174.337 176.117 -0.052 0.000 1.161 103 I CA -0.989 60.190 61.300 -0.203 0.000 1.032 103 I CB 1.883 39.651 38.000 -0.386 0.000 1.244 103 I HN 0.080 nan 8.210 nan 0.000 0.421 104 M N 7.715 127.349 119.600 0.058 0.000 2.433 104 M HA 0.534 5.014 4.480 -0.000 0.000 0.290 104 M C -2.264 174.167 176.300 0.219 0.000 1.173 104 M CA -0.644 54.753 55.300 0.162 0.000 0.905 104 M CB 2.223 34.873 32.600 0.084 0.000 1.692 104 M HN 0.500 nan 8.290 nan 0.000 0.462 105 L N 5.618 127.014 121.223 0.288 0.000 2.313 105 L HA 0.594 4.934 4.340 -0.000 0.000 0.283 105 L C -1.044 176.039 176.870 0.355 0.000 1.013 105 L CA -0.634 54.394 54.840 0.315 0.000 0.816 105 L CB 1.765 43.960 42.059 0.226 0.000 1.236 105 L HN 0.680 nan 8.230 nan 0.000 0.419 106 I N 3.587 124.327 120.570 0.282 0.000 2.378 106 I HA 0.322 4.492 4.170 -0.000 0.000 0.291 106 I C -0.066 175.948 176.117 -0.171 0.000 0.992 106 I CA -0.547 60.800 61.300 0.078 0.000 1.154 106 I CB 1.889 39.901 38.000 0.020 0.000 1.315 106 I HN 0.537 nan 8.210 nan 0.000 0.448 107 K N 7.039 127.093 120.400 -0.575 0.000 2.172 107 K HA 0.554 4.874 4.320 -0.000 0.000 0.276 107 K C -0.981 175.277 176.600 -0.569 0.000 1.013 107 K CA -0.575 55.004 56.287 -1.181 0.000 0.913 107 K CB 1.037 32.647 32.500 -1.484 0.000 1.055 107 K HN 0.556 nan 8.250 nan 0.000 0.461 108 L N 4.787 125.714 121.223 -0.493 0.000 2.326 108 L HA 0.190 4.530 4.340 -0.000 0.000 0.278 108 L C 1.475 178.213 176.870 -0.221 0.000 1.092 108 L CA -0.284 54.400 54.840 -0.259 0.000 0.810 108 L CB 1.160 43.117 42.059 -0.171 0.000 1.153 108 L HN 0.808 nan 8.230 nan 0.000 0.439 109 K N 1.385 121.698 120.400 -0.146 0.000 2.152 109 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 109 K C 0.448 176.997 176.600 -0.085 0.000 1.048 109 K CA 1.147 57.370 56.287 -0.107 0.000 0.933 109 K CB 0.244 32.701 32.500 -0.072 0.000 0.721 109 K HN 0.765 nan 8.250 nan 0.000 0.447 110 S N -1.306 114.350 115.700 -0.074 0.000 2.569 110 S HA 0.661 5.131 4.470 -0.000 0.000 0.280 110 S C -0.772 173.798 174.600 -0.050 0.000 1.111 110 S CA -0.987 57.182 58.200 -0.050 0.000 0.887 110 S CB 1.940 65.123 63.200 -0.029 0.000 1.095 110 S HN 0.187 nan 8.310 nan 0.000 0.476 111 A N 1.500 124.300 122.820 -0.033 0.000 2.477 111 A HA 0.644 4.964 4.320 -0.000 0.000 0.246 111 A C 0.771 178.351 177.584 -0.006 0.000 1.078 111 A CA -0.010 52.015 52.037 -0.019 0.000 0.770 111 A CB -0.604 18.396 19.000 -0.000 0.000 1.011 111 A HN 1.651 nan 8.150 nan 0.000 0.494 112 A N 2.259 125.081 122.820 0.004 0.000 2.371 112 A HA 0.516 4.836 4.320 -0.000 0.000 0.257 112 A C 0.764 178.361 177.584 0.022 0.000 1.089 112 A CA 0.256 52.303 52.037 0.017 0.000 0.794 112 A CB 0.186 19.204 19.000 0.030 0.000 1.029 112 A HN 1.328 nan 8.150 nan 0.000 0.488 113 S N 1.683 117.395 115.700 0.019 0.000 2.439 113 S HA 0.496 4.966 4.470 -0.000 0.000 0.282 113 S C -0.343 174.272 174.600 0.026 0.000 1.170 113 S CA -0.495 57.715 58.200 0.018 0.000 1.054 113 S CB -0.757 62.448 63.200 0.009 0.000 0.956 113 S HN 0.476 nan 8.310 nan 0.000 0.490 114 L N 5.559 126.800 121.223 0.030 0.000 2.325 114 L HA 0.556 4.896 4.340 -0.000 0.000 0.279 114 L C 1.012 177.900 176.870 0.030 0.000 1.054 114 L CA -0.453 54.409 54.840 0.037 0.000 0.804 114 L CB 1.378 43.464 42.059 0.044 0.000 1.200 114 L HN 0.841 nan 8.230 nan 0.000 0.436 115 N N -0.479 118.241 118.700 0.032 0.000 2.844 115 N HA -0.042 4.698 4.740 -0.000 0.000 0.347 115 N C 0.794 176.322 175.510 0.029 0.000 0.787 115 N CA 0.659 53.725 53.050 0.026 0.000 1.609 115 N CB 0.688 39.187 38.487 0.019 0.000 0.995 115 N HN 0.520 nan 8.380 nan 0.000 1.595 116 S N -0.712 115.005 115.700 0.028 0.000 3.113 116 S HA 0.337 4.807 4.470 -0.000 0.000 0.265 116 S C 1.047 175.664 174.600 0.029 0.000 1.079 116 S CA -0.278 57.939 58.200 0.029 0.000 0.892 116 S CB 0.028 63.242 63.200 0.022 0.000 0.880 116 S HN 0.261 nan 8.310 nan 0.000 0.444 117 R N 0.527 121.042 120.500 0.025 0.000 2.275 117 R HA 0.300 4.640 4.340 -0.000 0.000 0.199 117 R C -0.523 175.795 176.300 0.030 0.000 0.989 117 R CA 0.487 56.601 56.100 0.023 0.000 1.016 117 R CB 0.559 30.872 30.300 0.022 0.000 0.918 117 R HN 0.187 nan 8.270 nan 0.000 0.473 118 V N 0.818 120.756 119.914 0.040 0.000 2.447 118 V HA 0.648 4.768 4.120 -0.000 0.000 0.292 118 V C -0.724 175.410 176.094 0.067 0.000 1.021 118 V CA -0.764 61.568 62.300 0.054 0.000 0.850 118 V CB 1.444 33.297 31.823 0.052 0.000 1.005 118 V HN 0.180 nan 8.190 nan 0.000 0.426 119 A N 3.489 126.365 122.820 0.094 0.000 2.587 119 A HA 0.940 5.260 4.320 -0.000 0.000 0.293 119 A C -0.169 177.510 177.584 0.158 0.000 1.087 119 A CA -0.330 51.774 52.037 0.111 0.000 0.692 119 A CB 2.039 21.105 19.000 0.109 0.000 1.291 119 A HN 0.984 nan 8.150 nan 0.000 0.407 120 S N 0.008 115.784 115.700 0.127 0.000 2.652 120 S HA 0.701 5.171 4.470 -0.000 0.000 0.270 120 S C -0.251 174.401 174.600 0.087 0.000 1.243 120 S CA -0.318 57.955 58.200 0.121 0.000 0.999 120 S CB 1.036 64.286 63.200 0.084 0.000 0.973 120 S HN 1.368 nan 8.310 nan 0.000 0.544 121 I N 1.147 121.721 120.570 0.007 0.000 2.474 121 I HA 0.468 4.638 4.170 -0.000 0.000 0.294 121 I C -0.166 175.891 176.117 -0.100 0.000 1.005 121 I CA -0.202 61.000 61.300 -0.164 0.000 1.113 121 I CB 1.895 39.565 38.000 -0.550 0.000 1.289 121 I HN 0.791 nan 8.210 nan 0.000 0.436 122 S N 6.615 122.260 115.700 -0.092 0.000 2.576 122 S HA 0.458 4.928 4.470 -0.000 0.000 0.276 122 S C -0.040 174.528 174.600 -0.052 0.000 1.339 122 S CA -0.509 57.660 58.200 -0.052 0.000 1.039 122 S CB 0.367 63.543 63.200 -0.040 0.000 0.902 122 S HN 0.482 nan 8.310 nan 0.000 0.516 123 L N 3.942 125.151 121.223 -0.023 0.000 2.439 123 L HA 0.386 4.726 4.340 -0.000 0.000 0.261 123 L C -1.797 175.070 176.870 -0.006 0.000 1.153 123 L CA -2.053 52.785 54.840 -0.004 0.000 0.808 123 L CB 0.230 42.298 42.059 0.015 0.000 1.126 123 L HN 0.393 nan 8.230 nan 0.000 0.460 124 P HA 0.113 nan 4.420 nan 0.000 0.274 124 P C -0.671 176.628 177.300 -0.001 0.000 1.231 124 P CA -0.310 62.788 63.100 -0.004 0.000 0.790 124 P CB 0.922 32.621 31.700 -0.001 0.000 0.951 128 c N 2.124 120.697 118.600 -0.045 0.000 2.657 128 c HA 0.781 5.351 4.570 -0.000 0.000 0.404 128 c C 1.495 175.526 174.090 -0.100 0.000 1.291 128 c CA 0.321 56.607 56.329 -0.072 0.000 2.218 128 c CB -0.257 42.212 42.510 -0.067 0.000 2.687 128 c HN 1.125 nan 8.230 nan 0.000 0.634 129 A N 2.479 125.203 122.820 -0.159 0.000 2.302 129 A HA 0.640 4.960 4.320 -0.000 0.000 0.285 129 A C 0.411 177.890 177.584 -0.174 0.000 1.105 129 A CA -0.149 51.785 52.037 -0.172 0.000 0.816 129 A CB 0.365 19.228 19.000 -0.228 0.000 1.067 129 A HN 1.086 nan 8.150 nan 0.000 0.489 133 G N 0.585 109.343 108.800 -0.070 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 0.536 175.397 174.900 -0.064 0.000 0.997 133 G CA 0.548 45.611 45.100 -0.062 0.000 0.623 133 G HN 1.766 nan 8.290 nan 0.000 0.514 134 T N 1.767 116.273 114.554 -0.079 0.000 2.867 134 T HA 0.403 4.753 4.350 -0.000 0.000 0.297 134 T C 0.368 175.026 174.700 -0.069 0.000 0.989 134 T CA 0.696 62.751 62.100 -0.075 0.000 1.159 134 T CB 1.426 70.233 68.868 -0.101 0.000 0.928 134 T HN 0.520 nan 8.240 nan 0.000 0.538 135 Q N 2.055 121.829 119.800 -0.042 0.000 2.286 135 Q HA 0.404 4.744 4.340 -0.000 0.000 0.257 135 Q C -0.957 175.032 176.000 -0.020 0.000 0.941 135 Q CA -0.157 55.632 55.803 -0.022 0.000 0.912 135 Q CB 0.336 29.078 28.738 0.008 0.000 1.192 135 Q HN 0.820 nan 8.270 nan 0.000 0.410 136 c N 2.664 121.255 118.600 -0.015 0.000 3.044 136 c HA 0.684 5.254 4.570 -0.000 0.000 0.315 136 c C -1.174 172.926 174.090 0.018 0.000 1.320 136 c CA -1.060 55.262 56.329 -0.012 0.000 1.582 136 c CB 1.187 43.670 42.510 -0.045 0.000 2.039 136 c HN 0.857 nan 8.230 nan 0.000 0.466 137 L N 2.071 123.311 121.223 0.028 0.000 2.305 137 L HA 0.719 5.059 4.340 -0.000 0.000 0.284 137 L C -0.860 176.022 176.870 0.020 0.000 1.013 137 L CA -0.025 54.843 54.840 0.046 0.000 0.819 137 L CB 0.327 42.436 42.059 0.084 0.000 1.227 137 L HN 0.576 nan 8.230 nan 0.000 0.417 138 I N 4.335 124.898 120.570 -0.012 0.000 2.441 138 I HA 0.630 4.800 4.170 -0.000 0.000 0.295 138 I C -0.231 175.847 176.117 -0.066 0.000 0.994 138 I CA -0.342 60.942 61.300 -0.026 0.000 1.144 138 I CB 1.945 39.928 38.000 -0.028 0.000 1.314 138 I HN 0.754 nan 8.210 nan 0.000 0.445 139 S N 3.355 119.012 115.700 -0.073 0.000 2.618 139 S HA 1.013 5.483 4.470 -0.000 0.000 0.277 139 S C -0.518 173.964 174.600 -0.196 0.000 1.138 139 S CA -0.725 57.362 58.200 -0.189 0.000 0.844 139 S CB 2.537 65.580 63.200 -0.261 0.000 1.127 139 S HN 1.116 nan 8.310 nan 0.000 0.474 140 G N -0.478 108.115 108.800 -0.345 0.000 2.316 140 G HA2 0.375 4.335 3.960 -0.000 0.000 0.296 140 G HA3 0.375 4.335 3.960 -0.000 0.000 0.296 140 G C -1.470 173.206 174.900 -0.373 0.000 1.399 140 G CA -0.807 44.112 45.100 -0.301 0.000 0.833 140 G HN 0.641 nan 8.290 nan 0.000 0.565 141 W N 1.291 122.549 121.300 -0.070 0.000 3.067 141 W HA 0.406 5.066 4.660 -0.000 0.000 0.417 141 W C 1.042 177.589 176.519 0.046 0.000 1.029 141 W CA -0.124 57.140 57.345 -0.135 0.000 1.992 141 W CB 0.832 30.002 29.460 -0.483 0.000 1.122 141 W HN 0.810 nan 8.180 nan 0.000 0.681 142 G N 1.123 110.092 108.800 0.282 0.000 2.621 142 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.271 142 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.271 142 G C 0.088 175.116 174.900 0.212 0.000 1.236 142 G CA -0.429 44.879 45.100 0.347 0.000 0.958 142 G HN -0.059 nan 8.290 nan 0.000 0.512 143 N N -0.692 118.061 118.700 0.088 0.000 2.356 143 N HA -0.027 4.713 4.740 -0.000 0.000 0.252 143 N C 1.482 176.905 175.510 -0.143 0.000 1.241 143 N CA 0.817 53.664 53.050 -0.338 0.000 0.861 143 N CB 0.916 39.210 38.487 -0.322 0.000 1.075 143 N HN 0.491 nan 8.380 nan 0.000 0.461 144 T N -0.716 113.737 114.554 -0.167 0.000 3.069 144 T HA 0.241 4.591 4.350 -0.000 0.000 0.252 144 T C 0.171 174.828 174.700 -0.072 0.000 1.053 144 T CA -0.001 62.050 62.100 -0.083 0.000 0.964 144 T CB 0.205 69.037 68.868 -0.059 0.000 1.005 144 T HN 0.175 nan 8.240 nan 0.000 0.532 145 K N 1.836 122.177 120.400 -0.098 0.000 2.270 145 K HA 0.460 4.780 4.320 -0.000 0.000 0.255 145 K C 0.975 177.550 176.600 -0.041 0.000 0.936 145 K CA -0.248 56.001 56.287 -0.064 0.000 0.809 145 K CB 2.001 34.458 32.500 -0.072 0.000 1.131 145 K HN 0.216 nan 8.250 nan 0.000 0.427 146 S N 0.010 115.700 115.700 -0.017 0.000 2.446 146 S HA 0.030 4.500 4.470 -0.000 0.000 0.225 146 S C 0.507 175.109 174.600 0.003 0.000 1.016 146 S CA 0.183 58.383 58.200 0.000 0.000 0.943 146 S CB 0.194 63.399 63.200 0.009 0.000 0.786 146 S HN 0.347 nan 8.310 nan 0.000 0.508 147 S N 1.125 116.822 115.700 -0.004 0.000 2.664 147 S HA 0.735 5.205 4.470 -0.000 0.000 0.262 147 S C 0.120 174.715 174.600 -0.007 0.000 1.229 147 S CA -0.274 57.926 58.200 0.000 0.000 1.151 147 S CB 0.885 64.087 63.200 0.004 0.000 1.054 147 S HN 1.050 nan 8.310 nan 0.000 0.483 148 G N 1.796 110.591 108.800 -0.008 0.000 2.331 148 G HA2 0.204 4.164 3.960 -0.000 0.000 0.479 148 G HA3 0.204 4.164 3.960 -0.000 0.000 0.479 148 G C -0.724 174.152 174.900 -0.039 0.000 1.262 148 G CA -0.310 44.782 45.100 -0.012 0.000 1.029 148 G HN 1.112 nan 8.290 nan 0.000 0.487 149 T N -3.021 111.503 114.554 -0.050 0.000 2.921 149 T HA 0.785 5.135 4.350 -0.000 0.000 0.297 149 T C -0.546 174.064 174.700 -0.149 0.000 1.013 149 T CA 0.262 62.287 62.100 -0.125 0.000 0.990 149 T CB 1.863 70.734 68.868 0.005 0.000 1.023 149 T HN 2.064 nan 8.240 nan 0.000 0.447 150 S N 2.350 117.855 115.700 -0.325 0.000 2.536 150 S HA 0.460 4.930 4.470 -0.000 0.000 0.246 150 S C -1.812 172.606 174.600 -0.304 0.000 1.077 150 S CA -0.718 57.367 58.200 -0.193 0.000 1.091 150 S CB 0.240 63.381 63.200 -0.098 0.000 1.148 150 S HN 0.639 nan 8.310 nan 0.000 0.447 151 Y N 4.985 125.320 120.300 0.059 0.000 2.341 151 Y HA 0.462 5.012 4.550 -0.000 0.000 0.340 151 Y C -1.473 174.470 175.900 0.073 0.000 0.997 151 Y CA -1.640 56.507 58.100 0.077 0.000 1.149 151 Y CB 0.791 39.305 38.460 0.089 0.000 1.171 151 Y HN 0.475 nan 8.280 nan 0.000 0.494 152 P HA 0.103 nan 4.420 nan 0.000 0.274 152 P C -0.385 177.034 177.300 0.198 0.000 1.237 152 P CA -0.194 63.000 63.100 0.158 0.000 0.793 152 P CB 1.773 33.544 31.700 0.117 0.000 0.977 153 D N -0.315 120.177 120.400 0.154 0.000 2.201 153 D HA -0.001 4.639 4.640 -0.000 0.000 0.209 153 D C 0.881 177.318 176.300 0.227 0.000 0.961 153 D CA 1.008 55.089 54.000 0.135 0.000 0.861 153 D CB 0.038 40.891 40.800 0.088 0.000 0.997 153 D HN 0.295 nan 8.370 nan 0.000 0.486 154 V N -0.312 119.736 119.914 0.223 0.000 2.973 154 V HA 0.401 4.521 4.120 -0.000 0.000 0.314 154 V C 0.139 176.320 176.094 0.146 0.000 1.066 154 V CA -1.245 61.207 62.300 0.254 0.000 1.021 154 V CB 1.610 33.502 31.823 0.116 0.000 1.076 154 V HN -0.103 nan 8.190 nan 0.000 0.462 155 L N 3.043 124.234 121.223 -0.054 0.000 2.490 155 L HA 0.364 4.704 4.340 -0.000 0.000 0.274 155 L C 0.226 176.843 176.870 -0.422 0.000 1.201 155 L CA 0.729 55.157 54.840 -0.686 0.000 0.869 155 L CB -0.112 41.494 42.059 -0.755 0.000 1.123 155 L HN 0.742 nan 8.230 nan 0.000 0.484 156 K N 3.994 124.115 120.400 -0.464 0.000 2.156 156 K HA 0.498 4.818 4.320 -0.000 0.000 0.254 156 K C -1.025 175.315 176.600 -0.434 0.000 0.950 156 K CA -0.403 55.672 56.287 -0.354 0.000 0.849 156 K CB 1.648 34.008 32.500 -0.233 0.000 1.100 156 K HN 0.606 nan 8.250 nan 0.000 0.434 157 c N 1.906 120.138 118.600 -0.614 0.000 2.614 157 c HA 0.709 5.279 4.570 -0.000 0.000 0.320 157 c C -0.896 172.766 174.090 -0.712 0.000 1.200 157 c CA -0.788 55.105 56.329 -0.728 0.000 1.700 157 c CB 1.221 43.143 42.510 -0.980 0.000 2.275 157 c HN 0.758 nan 8.230 nan 0.000 0.492 158 L N 3.036 124.076 121.223 -0.305 0.000 2.493 158 L HA 0.556 4.896 4.340 -0.000 0.000 0.265 158 L C -1.313 175.613 176.870 0.093 0.000 0.954 158 L CA -0.184 54.632 54.840 -0.040 0.000 0.844 158 L CB 1.332 43.391 42.059 0.000 0.000 1.302 158 L HN 0.459 nan 8.230 nan 0.000 0.405 159 K N 4.049 124.576 120.400 0.212 0.000 2.211 159 K HA 0.887 5.207 4.320 -0.000 0.000 0.275 159 K C -0.853 175.891 176.600 0.240 0.000 1.024 159 K CA -0.285 56.118 56.287 0.192 0.000 0.887 159 K CB 1.677 34.297 32.500 0.200 0.000 1.084 159 K HN 0.762 nan 8.250 nan 0.000 0.463 160 A N 4.605 127.510 122.820 0.142 0.000 2.572 160 A HA 0.676 4.996 4.320 -0.000 0.000 0.295 160 A C -2.805 174.731 177.584 -0.080 0.000 1.072 160 A CA -1.376 50.702 52.037 0.067 0.000 0.691 160 A CB 2.036 21.082 19.000 0.076 0.000 1.291 160 A HN 0.406 nan 8.150 nan 0.000 0.404 161 P HA 0.512 nan 4.420 nan 0.000 0.290 161 P C -0.616 176.609 177.300 -0.124 0.000 1.275 161 P CA -0.352 62.649 63.100 -0.166 0.000 0.841 161 P CB 1.086 32.664 31.700 -0.203 0.000 1.042 162 I N 2.435 122.951 120.570 -0.090 0.000 2.588 162 I HA 0.108 4.278 4.170 -0.000 0.000 0.283 162 I C 0.805 176.901 176.117 -0.034 0.000 1.119 162 I CA -0.189 61.081 61.300 -0.050 0.000 1.419 162 I CB 0.179 38.062 38.000 -0.196 0.000 1.394 162 I HN 0.128 nan 8.210 nan 0.000 0.562 163 L N 4.922 126.169 121.223 0.041 0.000 2.352 163 L HA 0.378 4.718 4.340 -0.000 0.000 0.269 163 L C 0.551 177.445 176.870 0.039 0.000 1.034 163 L CA -0.760 54.094 54.840 0.023 0.000 0.806 163 L CB 1.580 43.661 42.059 0.038 0.000 1.244 163 L HN 0.647 nan 8.230 nan 0.000 0.447 164 S N -1.371 114.342 115.700 0.021 0.000 2.568 164 S HA -0.052 4.418 4.470 -0.000 0.000 0.282 164 S C 0.574 175.205 174.600 0.052 0.000 1.338 164 S CA -0.348 57.866 58.200 0.024 0.000 1.045 164 S CB 1.090 64.298 63.200 0.013 0.000 0.873 164 S HN 0.761 nan 8.310 nan 0.000 0.516 165 D N 1.763 122.195 120.400 0.053 0.000 2.182 165 D HA -0.150 4.490 4.640 -0.000 0.000 0.201 165 D C 1.980 178.318 176.300 0.064 0.000 0.986 165 D CA 1.774 55.818 54.000 0.072 0.000 0.847 165 D CB -0.289 40.547 40.800 0.061 0.000 0.942 165 D HN 0.564 nan 8.370 nan 0.000 0.467 166 S N -0.955 114.772 115.700 0.044 0.000 2.368 166 S HA -0.180 4.290 4.470 -0.000 0.000 0.225 166 S C 2.072 176.695 174.600 0.039 0.000 1.030 166 S CA 1.952 60.174 58.200 0.038 0.000 0.999 166 S CB -0.615 62.599 63.200 0.024 0.000 0.844 166 S HN 0.464 nan 8.310 nan 0.000 0.459 167 S N -0.245 115.476 115.700 0.036 0.000 2.406 167 S HA -0.100 4.370 4.470 -0.000 0.000 0.228 167 S C 2.203 176.830 174.600 0.044 0.000 1.020 167 S CA 1.048 59.265 58.200 0.028 0.000 0.965 167 S CB -1.286 61.926 63.200 0.020 0.000 0.798 167 S HN 0.676 nan 8.310 nan 0.000 0.488 168 c N 2.054 120.702 118.600 0.079 0.000 2.453 168 c HA 0.087 4.657 4.570 -0.000 0.000 0.277 168 c C 2.757 176.944 174.090 0.163 0.000 1.262 168 c CA 1.096 57.505 56.329 0.134 0.000 1.718 168 c CB -1.160 41.434 42.510 0.140 0.000 2.031 168 c HN 0.655 nan 8.230 nan 0.000 0.480 169 K N 0.360 120.833 120.400 0.122 0.000 2.148 169 K HA -0.083 4.237 4.320 -0.000 0.000 0.204 169 K C 2.196 178.848 176.600 0.086 0.000 1.050 169 K CA 1.637 57.998 56.287 0.123 0.000 0.942 169 K CB -0.201 32.354 32.500 0.090 0.000 0.724 169 K HN 0.428 nan 8.250 nan 0.000 0.446 170 S N 0.907 116.635 115.700 0.045 0.000 2.383 170 S HA -0.107 4.363 4.470 -0.000 0.000 0.227 170 S C 2.094 176.670 174.600 -0.039 0.000 1.026 170 S CA 1.152 59.358 58.200 0.009 0.000 0.981 170 S CB -0.098 63.102 63.200 -0.000 0.000 0.818 170 S HN 0.421 nan 8.310 nan 0.000 0.472 171 A N 0.126 122.895 122.820 -0.084 0.000 1.929 171 A HA 0.063 4.383 4.320 -0.000 0.000 0.216 171 A C 0.409 177.702 177.584 -0.485 0.000 1.176 171 A CA 0.877 52.727 52.037 -0.311 0.000 0.628 171 A CB -0.303 18.462 19.000 -0.392 0.000 0.816 171 A HN 0.554 nan 8.150 nan 0.000 0.444 172 Y N -0.476 119.862 120.300 0.062 0.000 2.748 172 Y HA 0.347 4.897 4.550 -0.000 0.000 0.359 172 Y C -2.713 173.252 175.900 0.108 0.000 1.030 172 Y CA -2.823 55.349 58.100 0.119 0.000 1.169 172 Y CB 0.497 39.083 38.460 0.210 0.000 1.127 172 Y HN 0.095 nan 8.280 nan 0.000 0.644 173 P HA 0.006 nan 4.420 nan 0.000 0.262 173 P C 0.961 178.333 177.300 0.119 0.000 1.182 173 P CA 1.381 64.549 63.100 0.113 0.000 0.761 173 P CB 0.672 32.412 31.700 0.066 0.000 0.795 174 G N 3.049 111.907 108.800 0.097 0.000 2.233 174 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.270 174 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.270 174 G C 0.614 175.562 174.900 0.080 0.000 1.011 174 G CA 0.450 45.593 45.100 0.073 0.000 0.762 174 G HN 0.610 nan 8.290 nan 0.000 0.511 175 Q N -1.342 118.543 119.800 0.141 0.000 2.245 175 Q HA 0.316 4.656 4.340 -0.000 0.000 0.250 175 Q C 0.711 176.836 176.000 0.208 0.000 0.830 175 Q CA -0.262 55.628 55.803 0.145 0.000 0.950 175 Q CB 1.035 29.912 28.738 0.231 0.000 1.124 175 Q HN 0.489 nan 8.270 nan 0.000 0.502 176 I N 2.814 123.513 120.570 0.215 0.000 2.312 176 I HA 0.136 4.306 4.170 -0.000 0.000 0.291 176 I C 0.850 177.048 176.117 0.134 0.000 1.031 176 I CA 0.162 61.581 61.300 0.199 0.000 1.293 176 I CB 0.461 38.568 38.000 0.180 0.000 1.403 176 I HN 0.089 nan 8.210 nan 0.000 0.484 177 T N 1.598 116.229 114.554 0.128 0.000 2.897 177 T HA 0.236 4.586 4.350 -0.000 0.000 0.278 177 T C 1.270 176.024 174.700 0.091 0.000 0.981 177 T CA -0.193 61.959 62.100 0.088 0.000 0.973 177 T CB 1.165 70.075 68.868 0.070 0.000 1.092 177 T HN 0.576 nan 8.240 nan 0.000 0.543 178 S N 0.205 115.943 115.700 0.063 0.000 2.507 178 S HA -0.059 4.411 4.470 -0.000 0.000 0.235 178 S C 0.998 175.642 174.600 0.072 0.000 0.988 178 S CA 0.246 58.479 58.200 0.055 0.000 0.944 178 S CB -0.620 62.591 63.200 0.019 0.000 0.762 178 S HN 0.715 nan 8.310 nan 0.000 0.526 179 N N 0.830 119.589 118.700 0.098 0.000 2.251 179 N HA 0.381 5.121 4.740 -0.000 0.000 0.217 179 N C -0.495 175.144 175.510 0.215 0.000 1.124 179 N CA 0.210 53.355 53.050 0.158 0.000 0.843 179 N CB 0.350 38.950 38.487 0.189 0.000 1.024 179 N HN 0.525 nan 8.380 nan 0.000 0.501 180 M N 0.369 120.082 119.600 0.188 0.000 2.572 180 M HA 0.494 4.974 4.480 -0.000 0.000 0.299 180 M C -1.287 175.142 176.300 0.215 0.000 1.205 180 M CA -1.050 54.337 55.300 0.147 0.000 0.876 180 M CB 2.585 35.258 32.600 0.122 0.000 1.728 180 M HN -0.036 nan 8.290 nan 0.000 0.458 181 F N -0.885 119.111 119.950 0.075 0.000 2.619 181 F HA 0.804 5.331 4.527 -0.000 0.000 0.308 181 F C -1.561 174.291 175.800 0.087 0.000 1.097 181 F CA -1.258 56.783 58.000 0.069 0.000 0.953 181 F CB 0.697 39.737 39.000 0.067 0.000 1.287 181 F HN 0.523 nan 8.300 nan 0.000 0.446 182 c N 2.289 121.059 118.600 0.283 0.000 2.364 182 c HA 0.945 5.515 4.570 -0.000 0.000 0.356 182 c C 0.120 174.421 174.090 0.351 0.000 1.201 182 c CA 0.045 56.491 56.329 0.195 0.000 2.227 182 c CB 0.714 43.304 42.510 0.133 0.000 2.387 182 c HN 1.102 nan 8.230 nan 0.000 0.546 183 A N 1.912 124.911 122.820 0.298 0.000 2.547 183 A HA 0.612 4.932 4.320 -0.000 0.000 0.279 183 A C -1.524 176.130 177.584 0.117 0.000 1.088 183 A CA -0.384 51.757 52.037 0.174 0.000 0.796 183 A CB 0.226 19.268 19.000 0.070 0.000 1.308 183 A HN 0.755 nan 8.150 nan 0.000 0.415 184 Y N 2.793 123.125 120.300 0.054 0.000 2.350 184 Y HA 0.323 4.873 4.550 -0.000 0.000 0.340 184 Y C 1.383 177.300 175.900 0.029 0.000 1.006 184 Y CA -0.556 57.567 58.100 0.038 0.000 1.166 184 Y CB 1.111 39.590 38.460 0.032 0.000 1.168 184 Y HN 0.642 nan 8.280 nan 0.000 0.502 185 L N 2.015 123.313 121.223 0.125 0.000 2.265 185 L HA -0.191 4.149 4.340 -0.000 0.000 0.215 185 L C 2.087 179.002 176.870 0.075 0.000 1.117 185 L CA 1.426 56.310 54.840 0.072 0.000 0.782 185 L CB -0.249 41.832 42.059 0.037 0.000 0.914 185 L HN 0.759 nan 8.230 nan 0.000 0.441 186 E N 0.889 121.152 120.200 0.105 0.000 2.347 186 E HA 0.048 4.398 4.350 -0.000 0.000 0.196 186 E C 0.822 177.456 176.600 0.057 0.000 1.008 186 E CA 0.534 56.975 56.400 0.069 0.000 0.852 186 E CB -0.005 29.734 29.700 0.064 0.000 0.783 186 E HN 0.275 nan 8.360 nan 0.000 0.505 187 G N 1.669 110.520 108.800 0.085 0.000 3.439 187 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.684 187 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.684 187 G C -0.793 174.134 174.900 0.044 0.000 1.005 187 G CA -0.249 44.891 45.100 0.066 0.000 0.837 187 G HN 0.249 nan 8.290 nan 0.000 0.470 188 K N 0.470 120.899 120.400 0.047 0.000 7.076 188 K HA 0.009 4.329 4.320 -0.000 0.000 0.747 188 K C -0.528 176.163 176.600 0.151 0.000 2.505 188 K CA 1.357 57.692 56.287 0.079 0.000 1.814 188 K CB -0.213 32.314 32.500 0.045 0.000 2.142 188 K HN 1.098 nan 8.250 nan 0.000 0.274 189 D N -0.060 120.410 120.400 0.117 0.000 2.764 189 D HA 0.268 4.908 4.640 -0.000 0.000 0.293 189 D C -1.110 175.256 176.300 0.109 0.000 1.287 189 D CA 0.148 54.228 54.000 0.132 0.000 0.768 189 D CB 1.278 42.140 40.800 0.104 0.000 1.288 189 D HN 0.327 nan 8.370 nan 0.000 0.426 190 S N -0.449 115.331 115.700 0.134 0.000 2.652 190 S HA 0.786 5.256 4.470 -0.000 0.000 0.270 190 S C 0.045 174.691 174.600 0.077 0.000 1.243 190 S CA -0.500 57.770 58.200 0.118 0.000 0.999 190 S CB 1.571 64.879 63.200 0.180 0.000 0.973 190 S HN 0.694 nan 8.310 nan 0.000 0.544 191 c N -0.061 118.592 118.600 0.088 0.000 3.316 191 c HA 0.525 5.095 4.570 -0.000 0.000 0.360 191 c C -1.312 172.866 174.090 0.146 0.000 1.560 191 c CA -0.529 55.855 56.329 0.091 0.000 1.229 191 c CB 0.991 43.538 42.510 0.062 0.000 1.823 191 c HN 0.998 nan 8.230 nan 0.000 0.440 192 Q N 0.808 120.711 119.800 0.172 0.000 2.262 192 Q HA 0.406 4.746 4.340 -0.000 0.000 0.298 192 Q C 0.933 177.145 176.000 0.353 0.000 1.083 192 Q CA 2.119 58.069 55.803 0.246 0.000 0.962 192 Q CB 0.085 28.980 28.738 0.262 0.000 1.104 192 Q HN 1.462 nan 8.270 nan 0.000 0.376 193 G N 2.653 111.642 108.800 0.316 0.000 2.231 193 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.206 193 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.206 193 G C 0.439 175.569 174.900 0.383 0.000 0.996 193 G CA 0.076 45.408 45.100 0.386 0.000 0.645 193 G HN 0.599 nan 8.290 nan 0.000 0.498 194 D N 0.883 121.441 120.400 0.263 0.000 2.366 194 D HA 0.230 4.870 4.640 -0.000 0.000 0.205 194 D C 1.387 177.782 176.300 0.159 0.000 1.022 194 D CA 0.600 54.722 54.000 0.204 0.000 0.868 194 D CB 0.200 41.091 40.800 0.153 0.000 0.953 194 D HN 0.305 nan 8.370 nan 0.000 0.514 195 S N -0.467 115.328 115.700 0.158 0.000 2.571 195 S HA 0.237 4.707 4.470 -0.000 0.000 0.298 195 S C 1.567 176.174 174.600 0.013 0.000 1.280 195 S CA 1.069 59.347 58.200 0.131 0.000 1.052 195 S CB 0.661 64.017 63.200 0.259 0.000 0.799 195 S HN 0.501 nan 8.310 nan 0.000 0.501 196 G N 2.211 111.006 108.800 -0.009 0.000 2.267 196 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.257 196 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.257 196 G C 0.481 175.403 174.900 0.036 0.000 0.998 196 G CA 0.161 45.237 45.100 -0.040 0.000 0.620 196 G HN 1.153 nan 8.290 nan 0.000 0.529 197 G N 0.918 109.765 108.800 0.078 0.000 2.651 197 G HA2 0.556 4.516 3.960 -0.000 0.000 0.260 197 G HA3 0.556 4.516 3.960 -0.000 0.000 0.260 197 G C -1.743 173.232 174.900 0.124 0.000 1.216 197 G CA -0.081 45.082 45.100 0.105 0.000 0.913 197 G HN 0.405 nan 8.290 nan 0.000 0.535 198 P HA 0.343 nan 4.420 nan 0.000 0.281 198 P C -0.904 176.453 177.300 0.096 0.000 1.249 198 P CA -0.426 62.761 63.100 0.147 0.000 0.810 198 P CB 1.966 33.831 31.700 0.275 0.000 1.008 199 V N 3.248 123.197 119.914 0.059 0.000 2.385 199 V HA 0.166 4.286 4.120 -0.000 0.000 0.277 199 V C 0.095 176.197 176.094 0.014 0.000 1.012 199 V CA -0.609 61.685 62.300 -0.011 0.000 0.832 199 V CB 1.752 33.530 31.823 -0.075 0.000 1.028 199 V HN 0.272 nan 8.190 nan 0.000 0.436 200 V N 3.878 123.798 119.914 0.009 0.000 2.398 200 V HA 0.478 4.598 4.120 -0.000 0.000 0.286 200 V C -0.147 175.933 176.094 -0.023 0.000 1.026 200 V CA -0.322 61.960 62.300 -0.031 0.000 0.868 200 V CB 1.676 33.465 31.823 -0.057 0.000 0.982 200 V HN 0.940 nan 8.190 nan 0.000 0.443 201 c N 2.779 121.353 118.600 -0.045 0.000 2.364 201 c HA 0.541 5.111 4.570 -0.000 0.000 0.324 201 c C 0.830 174.894 174.090 -0.043 0.000 1.234 201 c CA -0.849 55.453 56.329 -0.045 0.000 1.417 201 c CB 0.340 42.806 42.510 -0.074 0.000 2.101 201 c HN 1.013 nan 8.230 nan 0.000 0.466 202 S N 1.451 117.135 115.700 -0.027 0.000 3.631 202 S HA -0.110 4.360 4.470 -0.000 0.000 0.366 202 S C 1.249 175.832 174.600 -0.028 0.000 0.993 202 S CA 1.540 59.726 58.200 -0.023 0.000 1.167 202 S CB -1.477 61.705 63.200 -0.029 0.000 0.909 202 S HN 2.442 nan 8.310 nan 0.000 0.478 203 G N -0.643 108.139 108.800 -0.030 0.000 2.175 203 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.265 203 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.265 203 G C 0.071 174.919 174.900 -0.087 0.000 0.979 203 G CA 1.055 46.126 45.100 -0.049 0.000 0.663 203 G HN 0.594 nan 8.290 nan 0.000 0.533 210 Q N 2.026 121.847 119.800 0.034 0.000 2.376 210 Q HA 0.478 4.818 4.340 -0.000 0.000 0.206 210 Q C 0.661 176.827 176.000 0.278 0.000 0.921 210 Q CA 0.898 56.745 55.803 0.073 0.000 0.911 210 Q CB 1.458 30.160 28.738 -0.060 0.000 1.032 210 Q HN 0.755 nan 8.270 nan 0.000 0.510 211 G N 0.007 108.985 108.800 0.296 0.000 2.694 211 G HA2 0.669 4.629 3.960 -0.000 0.000 0.290 211 G HA3 0.669 4.629 3.960 -0.000 0.000 0.290 211 G C -1.354 173.664 174.900 0.196 0.000 1.386 211 G CA -0.611 44.707 45.100 0.364 0.000 0.872 211 G HN 0.019 nan 8.290 nan 0.000 0.475 212 I N 0.667 121.345 120.570 0.181 0.000 2.466 212 I HA 0.256 4.426 4.170 -0.000 0.000 0.289 212 I C -0.001 176.247 176.117 0.218 0.000 1.026 212 I CA -1.071 60.322 61.300 0.155 0.000 1.078 212 I CB 2.341 40.392 38.000 0.086 0.000 1.249 212 I HN 0.132 nan 8.210 nan 0.000 0.429 213 V N 5.227 125.292 119.914 0.251 0.000 2.509 213 V HA -0.043 4.077 4.120 -0.000 0.000 0.297 213 V C 0.816 176.950 176.094 0.066 0.000 1.014 213 V CA 0.816 63.236 62.300 0.200 0.000 1.127 213 V CB 0.684 32.626 31.823 0.198 0.000 0.925 213 V HN 0.978 nan 8.190 nan 0.000 0.480 214 S N 5.144 120.773 115.700 -0.118 0.000 3.226 214 S HA 0.393 4.863 4.470 -0.000 0.000 0.195 214 S C -0.030 174.636 174.600 0.110 0.000 0.793 214 S CA 0.041 58.306 58.200 0.108 0.000 0.816 214 S CB 0.541 63.798 63.200 0.095 0.000 0.847 214 S HN 0.875 nan 8.310 nan 0.000 0.630 215 W N 0.037 121.158 121.300 -0.298 0.000 2.940 215 W HA 0.658 5.318 4.660 0.000 0.000 0.394 215 W C -0.455 175.871 176.519 -0.323 0.000 1.155 215 W CA -0.445 56.731 57.345 -0.281 0.000 1.165 215 W CB 0.343 29.639 29.460 -0.275 0.000 1.492 215 W HN 0.691 nan 8.180 nan 0.000 0.593 216 G N 0.266 109.079 108.800 0.022 0.000 2.328 216 G HA2 0.418 4.378 3.960 -0.000 0.000 0.295 216 G HA3 0.418 4.378 3.960 -0.000 0.000 0.295 216 G C -1.767 173.257 174.900 0.207 0.000 1.413 216 G CA -0.686 44.321 45.100 -0.155 0.000 0.817 216 G HN 0.525 nan 8.290 nan 0.000 0.546 220 c N 0.979 119.615 118.600 0.059 0.000 3.206 220 c HA 0.788 5.358 4.570 -0.000 0.000 0.206 220 c C -0.474 173.645 174.090 0.048 0.000 1.836 220 c CA -0.612 55.748 56.329 0.051 0.000 1.382 220 c CB -0.891 41.645 42.510 0.043 0.000 2.405 220 c HN 0.582 nan 8.230 nan 0.000 0.516 221 Q N 0.385 120.215 119.800 0.049 0.000 2.852 221 Q HA 0.136 4.476 4.340 -0.000 0.000 0.250 221 Q C -1.055 174.964 176.000 0.031 0.000 0.988 221 Q CA -0.370 55.455 55.803 0.037 0.000 0.905 221 Q CB 0.976 29.736 28.738 0.037 0.000 1.896 221 Q HN 0.588 nan 8.270 nan 0.000 0.464 222 K N 1.856 122.269 120.400 0.021 0.000 2.489 222 K HA 0.037 4.357 4.320 -0.000 0.000 0.278 222 K C 0.157 176.752 176.600 -0.007 0.000 1.000 222 K CA 0.554 56.850 56.287 0.015 0.000 1.012 222 K CB 0.245 32.751 32.500 0.011 0.000 0.903 222 K HN 0.609 nan 8.250 nan 0.000 0.485 223 N N 1.938 120.630 118.700 -0.013 0.000 2.778 223 N HA -0.158 4.582 4.740 -0.000 0.000 0.249 223 N C -1.181 174.255 175.510 -0.123 0.000 1.069 223 N CA 1.049 54.066 53.050 -0.056 0.000 0.831 223 N CB -0.480 37.969 38.487 -0.064 0.000 1.142 223 N HN 0.580 nan 8.380 nan 0.000 0.573 224 K N 0.172 120.530 120.400 -0.071 0.000 2.842 224 K HA 0.303 4.623 4.320 -0.000 0.000 0.176 224 K C -2.403 174.239 176.600 0.069 0.000 1.080 224 K CA -1.153 55.086 56.287 -0.079 0.000 0.954 224 K CB 1.964 34.458 32.500 -0.010 0.000 1.203 224 K HN 0.151 nan 8.250 nan 0.000 0.611 225 P HA 0.045 nan 4.420 nan 0.000 0.272 225 P C 0.443 177.787 177.300 0.074 0.000 1.230 225 P CA -0.111 63.052 63.100 0.106 0.000 0.788 225 P CB 0.883 32.640 31.700 0.095 0.000 0.949 226 G N 0.365 109.172 108.800 0.013 0.000 2.544 226 G HA2 0.387 4.347 3.960 -0.000 0.000 0.242 226 G HA3 0.387 4.347 3.960 -0.000 0.000 0.242 226 G C -0.492 174.071 174.900 -0.561 0.000 1.247 226 G CA -0.369 44.564 45.100 -0.279 0.000 0.840 226 G HN 0.360 nan 8.290 nan 0.000 0.578 227 V N 1.443 120.693 119.914 -1.106 0.000 2.581 227 V HA 0.535 4.655 4.120 -0.000 0.000 0.303 227 V C -0.897 174.402 176.094 -1.325 0.000 1.041 227 V CA -0.571 61.026 62.300 -1.172 0.000 0.907 227 V CB 1.169 31.881 31.823 -1.851 0.000 0.994 227 V HN 0.650 nan 8.190 nan 0.000 0.442 228 Y N 0.289 120.156 120.300 -0.722 0.000 2.545 228 Y HA 0.485 5.035 4.550 0.000 0.000 0.348 228 Y C 0.626 176.200 175.900 -0.543 0.000 1.002 228 Y CA -0.902 56.783 58.100 -0.692 0.000 1.039 228 Y CB 1.933 39.745 38.460 -1.080 0.000 1.271 228 Y HN 0.520 nan 8.280 nan 0.000 0.467 229 T N 2.175 116.683 114.554 -0.077 0.000 2.870 229 T HA 0.084 4.434 4.350 -0.000 0.000 0.300 229 T C 0.007 174.842 174.700 0.226 0.000 0.989 229 T CA -0.535 61.608 62.100 0.072 0.000 1.139 229 T CB 0.209 69.109 68.868 0.054 0.000 0.920 229 T HN 0.380 nan 8.240 nan 0.000 0.537 230 K N 3.934 124.563 120.400 0.382 0.000 2.127 230 K HA 0.199 4.519 4.320 -0.000 0.000 0.261 230 K C 1.104 177.975 176.600 0.452 0.000 1.129 230 K CA -0.313 56.288 56.287 0.523 0.000 0.993 230 K CB -0.249 32.505 32.500 0.423 0.000 1.410 230 K HN 0.394 nan 8.250 nan 0.000 0.380 231 V N 3.066 123.221 119.914 0.402 0.000 2.380 231 V HA -0.381 3.739 4.120 -0.000 0.000 0.251 231 V C 2.364 178.634 176.094 0.293 0.000 1.063 231 V CA 1.992 64.509 62.300 0.363 0.000 1.055 231 V CB -1.074 30.890 31.823 0.236 0.000 0.657 231 V HN 1.004 nan 8.190 nan 0.000 0.455 232 c N 0.497 119.201 118.600 0.175 0.000 2.409 232 c HA -0.106 4.464 4.570 -0.000 0.000 0.284 232 c C 2.234 176.350 174.090 0.043 0.000 1.354 232 c CA 0.789 57.169 56.329 0.085 0.000 1.787 232 c CB -1.683 40.842 42.510 0.024 0.000 1.900 232 c HN 0.588 nan 8.230 nan 0.000 0.520 233 N N -0.072 118.625 118.700 -0.005 0.000 2.463 233 N HA 0.062 4.802 4.740 -0.000 0.000 0.181 233 N C 0.626 175.895 175.510 -0.402 0.000 1.078 233 N CA 0.918 53.820 53.050 -0.246 0.000 0.902 233 N CB -0.332 37.894 38.487 -0.435 0.000 0.970 233 N HN 0.776 nan 8.380 nan 0.000 0.451 234 Y N -1.083 119.292 120.300 0.125 0.000 2.531 234 Y HA 0.259 4.809 4.550 -0.000 0.000 0.249 234 Y C 1.796 177.846 175.900 0.249 0.000 1.168 234 Y CA -0.300 57.934 58.100 0.223 0.000 1.226 234 Y CB 0.205 38.826 38.460 0.267 0.000 1.177 234 Y HN -0.221 nan 8.280 nan 0.000 0.527 235 V N 0.131 120.188 119.914 0.239 0.000 2.282 235 V HA -0.357 3.763 4.120 -0.000 0.000 0.249 235 V C 2.374 178.545 176.094 0.129 0.000 1.057 235 V CA 2.603 64.998 62.300 0.158 0.000 1.032 235 V CB -0.955 30.919 31.823 0.085 0.000 0.645 235 V HN 0.603 nan 8.190 nan 0.000 0.447 236 S N -1.037 114.738 115.700 0.126 0.000 2.368 236 S HA -0.296 4.174 4.470 -0.000 0.000 0.225 236 S C 1.699 176.373 174.600 0.124 0.000 1.030 236 S CA 1.583 59.838 58.200 0.093 0.000 0.999 236 S CB -0.915 62.334 63.200 0.082 0.000 0.844 236 S HN 0.730 nan 8.310 nan 0.000 0.459 237 W N 2.364 123.701 121.300 0.062 0.000 2.358 237 W HA 0.053 4.713 4.660 0.000 0.000 0.303 237 W C 1.789 178.322 176.519 0.024 0.000 1.208 237 W CA 1.144 58.533 57.345 0.074 0.000 1.274 237 W CB -0.448 29.136 29.460 0.206 0.000 1.138 237 W HN 0.250 nan 8.180 nan 0.000 0.515 238 I N 0.937 121.519 120.570 0.021 0.000 2.127 238 I HA -0.376 3.794 4.170 -0.000 0.000 0.241 238 I C 2.430 178.309 176.117 -0.395 0.000 1.075 238 I CA 1.956 63.087 61.300 -0.280 0.000 1.334 238 I CB -0.724 37.280 38.000 0.008 0.000 1.040 238 I HN -0.062 nan 8.210 nan 0.000 0.405 239 K N 0.134 120.402 120.400 -0.219 0.000 2.032 239 K HA -0.279 4.041 4.320 -0.000 0.000 0.209 239 K C 2.187 178.619 176.600 -0.280 0.000 1.048 239 K CA 1.659 57.812 56.287 -0.224 0.000 0.927 239 K CB -0.239 32.192 32.500 -0.115 0.000 0.712 239 K HN 0.160 nan 8.250 nan 0.000 0.441 240 Q N 0.612 120.258 119.800 -0.257 0.000 2.123 240 Q HA -0.083 4.257 4.340 -0.000 0.000 0.199 240 Q C 1.800 177.586 176.000 -0.356 0.000 0.966 240 Q CA 1.903 57.562 55.803 -0.240 0.000 0.845 240 Q CB -0.222 28.424 28.738 -0.152 0.000 0.907 240 Q HN 0.210 nan 8.270 nan 0.000 0.439 241 T N 0.571 114.778 114.554 -0.579 0.000 2.777 241 T HA -0.056 4.294 4.350 -0.000 0.000 0.266 241 T C 1.734 176.034 174.700 -0.666 0.000 1.040 241 T CA 1.338 63.038 62.100 -0.666 0.000 1.141 241 T CB -0.218 67.973 68.868 -1.127 0.000 0.868 241 T HN 0.249 nan 8.240 nan 0.000 0.444 242 I N 1.288 121.323 120.570 -0.891 0.000 2.226 242 I HA -0.175 3.995 4.170 -0.000 0.000 0.245 242 I C 2.789 178.544 176.117 -0.603 0.000 1.100 242 I CA 1.086 61.613 61.300 -1.289 0.000 1.374 242 I CB -0.353 36.845 38.000 -1.337 0.000 1.057 242 I HN 0.198 nan 8.210 nan 0.000 0.413 243 A N 0.080 122.671 122.820 -0.382 0.000 2.066 243 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 243 A C 2.065 179.582 177.584 -0.111 0.000 1.157 243 A CA 1.499 53.426 52.037 -0.184 0.000 0.670 243 A CB -0.418 18.491 19.000 -0.152 0.000 0.804 243 A HN 0.499 nan 8.150 nan 0.000 0.453 244 S N -0.718 114.897 115.700 -0.141 0.000 2.574 244 S HA 0.303 4.773 4.470 -0.000 0.000 0.242 244 S C 0.178 174.771 174.600 -0.011 0.000 0.982 244 S CA -0.728 57.430 58.200 -0.069 0.000 0.977 244 S CB -0.164 62.986 63.200 -0.084 0.000 0.814 244 S HN 0.448 nan 8.310 nan 0.000 0.464 245 N N 0.000 118.730 118.700 0.050 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.164 53.050 0.190 0.000 0.885 245 N CB 0.000 38.670 38.487 0.305 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667