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 2cmy_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 0.000 176.103 176.117 -0.024 0.000 1.063 16 I CA 0.000 61.289 61.300 -0.019 0.000 1.566 16 I CB 0.000 37.953 38.000 -0.078 0.000 1.214 17 V N 4.258 124.171 119.914 -0.003 0.000 2.398 17 V HA 0.716 4.841 4.120 0.008 0.000 0.286 17 V C 1.110 177.202 176.094 -0.004 0.000 1.026 17 V CA 0.519 62.814 62.300 -0.008 0.000 0.868 17 V CB 1.283 33.106 31.823 0.000 0.000 0.982 17 V HN 1.144 nan 8.190 nan 0.000 0.443 18 G N 3.636 112.429 108.800 -0.012 0.000 2.148 18 G HA2 -0.165 3.800 3.960 0.008 0.000 0.254 18 G HA3 -0.165 3.800 3.960 0.008 0.000 0.254 18 G C 0.535 175.442 174.900 0.012 0.000 0.981 18 G CA 0.252 45.343 45.100 -0.015 0.000 0.670 18 G HN 1.264 nan 8.290 nan 0.000 0.528 19 G N -0.542 108.267 108.800 0.016 0.000 2.582 19 G HA2 0.806 4.771 3.960 0.008 0.000 0.232 19 G HA3 0.806 4.771 3.960 0.008 0.000 0.232 19 G C -0.217 174.754 174.900 0.119 0.000 1.458 19 G CA -0.177 44.948 45.100 0.043 0.000 1.062 19 G HN 1.392 nan 8.290 nan 0.000 0.566 20 Y N -3.660 116.615 120.300 -0.043 0.000 2.625 20 Y HA 0.636 5.188 4.550 0.002 0.000 0.338 20 Y C -0.184 175.686 175.900 -0.051 0.000 1.123 20 Y CA -1.448 56.627 58.100 -0.041 0.000 1.046 20 Y CB 0.409 38.849 38.460 -0.034 0.000 1.299 20 Y HN 0.410 nan 8.280 nan 0.000 0.464 21 T N 1.651 116.258 114.554 0.088 0.000 2.793 21 T HA 0.032 4.386 4.350 0.008 0.000 0.289 21 T C 0.899 175.628 174.700 0.048 0.000 0.956 21 T CA 0.005 62.108 62.100 0.006 0.000 1.177 21 T CB 0.039 68.932 68.868 0.042 0.000 0.897 21 T HN 0.906 nan 8.240 nan 0.000 0.533 22 c N 2.939 121.455 118.600 -0.141 0.000 2.413 22 c HA 0.256 4.830 4.570 0.008 0.000 0.276 22 c C 1.756 175.864 174.090 0.031 0.000 1.248 22 c CA 0.591 56.858 56.329 -0.103 0.000 1.742 22 c CB -1.718 40.662 42.510 -0.217 0.000 2.017 22 c HN 1.281 nan 8.230 nan 0.000 0.481 23 G N -0.724 108.082 108.800 0.009 0.000 2.785 23 G HA2 0.346 4.311 3.960 0.008 0.000 0.686 23 G HA3 0.346 4.311 3.960 0.008 0.000 0.686 23 G C -0.407 174.492 174.900 -0.002 0.000 1.155 23 G CA -0.454 44.657 45.100 0.018 0.000 0.760 23 G HN 1.159 nan 8.290 nan 0.000 0.624 24 A N 1.418 124.247 122.820 0.014 0.000 2.537 24 A HA 0.535 4.859 4.320 0.008 0.000 0.260 24 A C 1.351 178.941 177.584 0.010 0.000 1.082 24 A CA 1.190 53.240 52.037 0.021 0.000 0.765 24 A CB -0.718 18.300 19.000 0.030 0.000 1.019 24 A HN 2.196 nan 8.150 nan 0.000 0.507 25 N N 0.419 119.122 118.700 0.004 0.000 2.782 25 N HA -0.224 4.521 4.740 0.008 0.000 0.251 25 N C 0.753 176.247 175.510 -0.028 0.000 1.101 25 N CA 1.361 54.406 53.050 -0.008 0.000 0.764 25 N CB -1.727 36.767 38.487 0.011 0.000 1.122 25 N HN 0.941 nan 8.380 nan 0.000 0.561 26 T N -4.116 110.413 114.554 -0.042 0.000 3.100 26 T HA 0.222 4.576 4.350 0.008 0.000 0.253 26 T C 0.523 175.172 174.700 -0.085 0.000 1.118 26 T CA 0.393 62.472 62.100 -0.035 0.000 1.058 26 T CB 0.412 69.274 68.868 -0.009 0.000 0.953 26 T HN 0.055 nan 8.240 nan 0.000 0.515 27 V N 3.517 123.318 119.914 -0.188 0.000 2.260 27 V HA 0.322 4.447 4.120 0.008 0.000 0.263 27 V C -1.908 173.877 176.094 -0.514 0.000 1.036 27 V CA -1.616 60.424 62.300 -0.433 0.000 0.874 27 V CB 1.123 32.649 31.823 -0.494 0.000 1.116 27 V HN 0.181 nan 8.190 nan 0.000 0.454 28 P HA -0.032 nan 4.420 nan 0.000 0.242 28 P C 0.638 177.917 177.300 -0.035 0.000 1.197 28 P CA 0.705 63.744 63.100 -0.102 0.000 0.765 28 P CB -0.100 31.614 31.700 0.025 0.000 0.936 29 Y N -2.341 117.984 120.300 0.043 0.000 2.444 29 Y HA 0.446 5.000 4.550 0.006 0.000 0.249 29 Y C 1.001 176.938 175.900 0.061 0.000 1.134 29 Y CA -1.111 57.020 58.100 0.051 0.000 1.261 29 Y CB -1.031 37.454 38.460 0.042 0.000 1.143 29 Y HN -0.207 nan 8.280 nan 0.000 0.523 30 Q N 3.238 122.888 119.800 -0.250 0.000 2.263 30 Q HA 0.320 4.664 4.340 0.008 0.000 0.270 30 Q C -0.336 175.739 176.000 0.126 0.000 1.104 30 Q CA -0.317 55.444 55.803 -0.070 0.000 0.909 30 Q CB 0.706 29.312 28.738 -0.220 0.000 1.214 30 Q HN 0.383 nan 8.270 nan 0.000 0.400 31 V N 1.545 121.563 119.914 0.173 0.000 2.713 31 V HA 0.758 4.882 4.120 0.008 0.000 0.307 31 V C -0.229 176.017 176.094 0.252 0.000 1.052 31 V CA -0.768 61.639 62.300 0.178 0.000 0.967 31 V CB 1.843 33.721 31.823 0.092 0.000 1.019 31 V HN 0.708 nan 8.190 nan 0.000 0.459 32 S N 3.457 119.223 115.700 0.109 0.000 2.489 32 S HA 0.680 5.155 4.470 0.008 0.000 0.291 32 S C -0.573 173.891 174.600 -0.228 0.000 1.151 32 S CA -0.764 57.418 58.200 -0.030 0.000 1.082 32 S CB 0.517 63.491 63.200 -0.376 0.000 1.019 32 S HN 0.748 nan 8.310 nan 0.000 0.492 33 L N 5.214 126.169 121.223 -0.446 0.000 2.292 33 L HA 0.554 4.898 4.340 0.008 0.000 0.284 33 L C 0.642 176.997 176.870 -0.859 0.000 1.065 33 L CA -0.615 53.804 54.840 -0.702 0.000 0.806 33 L CB 0.897 42.328 42.059 -1.046 0.000 1.175 33 L HN 0.692 nan 8.230 nan 0.000 0.431 38 G N 0.876 109.641 108.800 -0.059 0.000 2.176 38 G HA2 -0.123 3.842 3.960 0.008 0.000 0.253 38 G HA3 -0.123 3.842 3.960 0.008 0.000 0.253 38 G C -0.141 174.873 174.900 0.192 0.000 0.979 38 G CA 0.935 46.080 45.100 0.074 0.000 0.641 38 G HN 2.261 nan 8.290 nan 0.000 0.530 39 Y N -2.934 117.340 120.300 -0.044 0.000 2.810 39 Y HA 0.653 5.206 4.550 0.006 0.000 0.355 39 Y C -0.713 175.183 175.900 -0.006 0.000 1.211 39 Y CA -1.292 56.786 58.100 -0.038 0.000 1.112 39 Y CB 0.081 38.521 38.460 -0.033 0.000 1.383 39 Y HN 0.542 nan 8.280 nan 0.000 0.458 40 H N 2.247 121.226 119.070 -0.152 0.000 2.620 40 H HA 0.464 5.024 4.556 0.007 0.000 0.313 40 H C -0.186 175.071 175.328 -0.118 0.000 1.075 40 H CA -0.044 55.847 56.048 -0.261 0.000 1.397 40 H CB 0.789 30.399 29.762 -0.254 0.000 1.446 40 H HN 0.665 nan 8.280 nan 0.000 0.493 41 F N 1.438 120.884 119.950 -0.840 0.000 2.876 41 F HA 0.453 4.984 4.527 0.007 0.000 0.344 41 F C -0.827 174.704 175.800 -0.448 0.000 1.029 41 F CA -0.768 56.936 58.000 -0.494 0.000 1.154 41 F CB 0.005 38.743 39.000 -0.436 0.000 1.040 41 F HN 0.505 nan 8.300 nan 0.000 0.576 42 c N 0.356 118.281 118.600 -1.125 0.000 3.292 42 c HA 0.759 5.334 4.570 0.008 0.000 0.338 42 c C 0.514 174.343 174.090 -0.434 0.000 1.323 42 c CA -0.516 55.463 56.329 -0.583 0.000 1.232 42 c CB 1.172 43.452 42.510 -0.384 0.000 1.517 42 c HN 0.743 nan 8.230 nan 0.000 0.470 43 G N -0.299 108.458 108.800 -0.071 0.000 2.820 43 G HA2 0.892 4.856 3.960 0.008 0.000 0.291 43 G HA3 0.892 4.856 3.960 0.008 0.000 0.291 43 G C -0.351 174.558 174.900 0.015 0.000 1.323 43 G CA 0.085 45.238 45.100 0.089 0.000 1.055 43 G HN 1.514 nan 8.290 nan 0.000 0.520 44 G N -1.818 107.028 108.800 0.076 0.000 2.488 44 G HA2 0.532 4.497 3.960 0.008 0.000 0.301 44 G HA3 0.532 4.497 3.960 0.008 0.000 0.301 44 G C -1.390 173.586 174.900 0.126 0.000 1.339 44 G CA -0.261 44.882 45.100 0.070 0.000 0.803 44 G HN 0.973 nan 8.290 nan 0.000 0.482 45 S N -0.608 115.177 115.700 0.141 0.000 2.521 45 S HA 0.558 5.032 4.470 0.008 0.000 0.295 45 S C -0.795 173.908 174.600 0.172 0.000 1.098 45 S CA -0.516 57.803 58.200 0.198 0.000 0.999 45 S CB 1.814 65.124 63.200 0.185 0.000 1.034 45 S HN 0.749 nan 8.310 nan 0.000 0.483 46 L N 4.230 125.571 121.223 0.197 0.000 2.360 46 L HA 0.432 4.777 4.340 0.008 0.000 0.276 46 L C 0.499 177.456 176.870 0.145 0.000 1.121 46 L CA 0.254 55.194 54.840 0.166 0.000 0.845 46 L CB 0.150 42.305 42.059 0.160 0.000 1.143 46 L HN 0.827 nan 8.230 nan 0.000 0.452 47 I N 0.836 121.490 120.570 0.139 0.000 4.139 47 I HA 0.437 4.612 4.170 0.008 0.000 0.320 47 I C 0.063 176.240 176.117 0.099 0.000 1.290 47 I CA -0.143 61.217 61.300 0.099 0.000 1.253 47 I CB 0.086 38.136 38.000 0.085 0.000 1.122 47 I HN 0.664 nan 8.210 nan 0.000 0.421 48 N N 0.073 118.860 118.700 0.145 0.000 3.344 48 N HA 0.183 4.928 4.740 0.008 0.000 0.296 48 N C 0.515 176.108 175.510 0.138 0.000 1.571 48 N CA -0.074 53.055 53.050 0.133 0.000 0.844 48 N CB 0.397 38.964 38.487 0.134 0.000 1.718 48 N HN -0.079 nan 8.380 nan 0.000 0.589 49 S N -1.908 113.860 115.700 0.113 0.000 2.507 49 S HA -0.075 4.399 4.470 0.008 0.000 0.235 49 S C 0.654 175.292 174.600 0.064 0.000 0.988 49 S CA 0.865 59.113 58.200 0.081 0.000 0.944 49 S CB -0.488 62.748 63.200 0.061 0.000 0.762 49 S HN 0.610 nan 8.310 nan 0.000 0.526 50 Q N -0.947 118.914 119.800 0.100 0.000 2.127 50 Q HA 0.289 4.633 4.340 0.008 0.000 0.222 50 Q C -1.526 174.345 176.000 -0.216 0.000 0.794 50 Q CA -0.222 55.556 55.803 -0.041 0.000 1.010 50 Q CB 0.775 29.478 28.738 -0.058 0.000 1.170 50 Q HN 0.617 nan 8.270 nan 0.000 0.479 51 W N -0.188 121.123 121.300 0.019 0.000 3.256 51 W HA 0.507 5.171 4.660 0.007 0.000 0.324 51 W C -1.014 175.524 176.519 0.031 0.000 1.196 51 W CA -0.544 56.812 57.345 0.018 0.000 1.206 51 W CB 1.375 30.839 29.460 0.007 0.000 1.385 51 W HN -0.372 nan 8.180 nan 0.000 0.522 52 V N 3.172 123.258 119.914 0.286 0.000 2.656 52 V HA 0.539 4.663 4.120 0.008 0.000 0.307 52 V C -0.727 175.490 176.094 0.204 0.000 1.051 52 V CA -1.094 61.319 62.300 0.189 0.000 0.893 52 V CB 2.026 33.909 31.823 0.100 0.000 0.999 52 V HN 0.293 nan 8.190 nan 0.000 0.426 53 V N 4.071 124.082 119.914 0.162 0.000 2.439 53 V HA 0.707 4.831 4.120 0.008 0.000 0.282 53 V C 0.325 176.478 176.094 0.098 0.000 1.039 53 V CA 0.401 62.785 62.300 0.141 0.000 0.913 53 V CB 1.558 33.455 31.823 0.122 0.000 0.983 53 V HN 1.013 nan 8.190 nan 0.000 0.460 54 S N 3.843 119.588 115.700 0.075 0.000 3.144 54 S HA 0.878 5.353 4.470 0.008 0.000 0.325 54 S C -0.507 174.076 174.600 -0.028 0.000 1.161 54 S CA 0.071 58.283 58.200 0.021 0.000 0.920 54 S CB 1.568 64.767 63.200 -0.001 0.000 1.340 54 S HN 1.093 nan 8.310 nan 0.000 0.681 55 A N 0.458 123.218 122.820 -0.101 0.000 2.306 55 A HA 0.778 5.102 4.320 0.008 0.000 0.314 55 A C 1.165 178.622 177.584 -0.211 0.000 1.164 55 A CA 0.052 51.978 52.037 -0.185 0.000 0.822 55 A CB 0.521 19.309 19.000 -0.353 0.000 1.130 55 A HN 1.436 nan 8.150 nan 0.000 0.496 56 A N 0.923 123.568 122.820 -0.292 0.000 1.972 56 A HA -0.168 4.156 4.320 0.008 0.000 0.219 56 A C 1.727 179.048 177.584 -0.440 0.000 1.169 56 A CA 1.819 53.564 52.037 -0.486 0.000 0.635 56 A CB -0.988 17.392 19.000 -1.033 0.000 0.810 56 A HN 1.086 nan 8.150 nan 0.000 0.446 57 H N -2.491 116.403 119.070 -0.294 0.000 2.555 57 H HA 0.028 4.588 4.556 0.007 0.000 0.269 57 H C 0.978 176.342 175.328 0.059 0.000 0.988 57 H CA 1.063 57.091 56.048 -0.033 0.000 1.178 57 H CB -0.401 29.428 29.762 0.112 0.000 1.373 57 H HN 0.399 nan 8.280 nan 0.000 0.588 58 c N 1.302 119.830 118.600 -0.121 0.000 2.673 58 c HA 0.085 4.660 4.570 0.008 0.000 0.274 58 c C 0.588 174.741 174.090 0.105 0.000 1.276 58 c CA -0.769 55.590 56.329 0.050 0.000 1.701 58 c CB -2.415 40.125 42.510 0.050 0.000 1.836 58 c HN 0.544 nan 8.230 nan 0.000 0.596 59 Y N 4.280 124.575 120.300 -0.009 0.000 2.721 59 Y HA 0.269 4.824 4.550 0.007 0.000 0.329 59 Y C 0.583 176.458 175.900 -0.042 0.000 1.211 59 Y CA 0.549 58.646 58.100 -0.006 0.000 1.512 59 Y CB -0.073 38.380 38.460 -0.012 0.000 1.249 59 Y HN 0.522 nan 8.280 nan 0.000 0.549 60 K N 2.489 122.317 120.400 -0.953 0.000 2.499 60 K HA 0.661 4.986 4.320 0.008 0.000 0.277 60 K C -0.940 175.111 176.600 -0.916 0.000 1.025 60 K CA -1.088 54.598 56.287 -1.002 0.000 0.900 60 K CB 1.136 33.255 32.500 -0.635 0.000 1.494 60 K HN 0.419 nan 8.250 nan 0.000 0.442 61 S N -0.689 114.702 115.700 -0.516 0.000 2.600 61 S HA 0.437 4.911 4.470 0.008 0.000 0.265 61 S C 0.539 175.015 174.600 -0.206 0.000 1.325 61 S CA 0.757 58.804 58.200 -0.254 0.000 1.002 61 S CB 0.579 63.702 63.200 -0.128 0.000 0.921 61 S HN 1.121 nan 8.310 nan 0.000 0.554 62 G N 1.354 110.081 108.800 -0.123 0.000 2.272 62 G HA2 -0.217 3.747 3.960 0.008 0.000 0.280 62 G HA3 -0.217 3.747 3.960 0.008 0.000 0.280 62 G C -0.148 174.700 174.900 -0.087 0.000 1.067 62 G CA -0.146 44.898 45.100 -0.094 0.000 0.902 62 G HN 0.598 nan 8.290 nan 0.000 0.500 63 I N 0.076 120.604 120.570 -0.070 0.000 2.342 63 I HA 0.280 4.455 4.170 0.008 0.000 0.291 63 I C 0.681 176.765 176.117 -0.056 0.000 1.010 63 I CA -0.323 60.964 61.300 -0.022 0.000 1.308 63 I CB 1.549 39.558 38.000 0.016 0.000 1.400 63 I HN 0.246 nan 8.210 nan 0.000 0.488 64 Q N 5.730 125.477 119.800 -0.087 0.000 2.314 64 Q HA 0.401 4.745 4.340 0.008 0.000 0.259 64 Q C -1.235 174.664 176.000 -0.169 0.000 0.951 64 Q CA -0.684 55.040 55.803 -0.133 0.000 0.909 64 Q CB 1.866 30.493 28.738 -0.184 0.000 1.236 64 Q HN 0.500 nan 8.270 nan 0.000 0.444 65 V N 5.224 125.067 119.914 -0.119 0.000 2.461 65 V HA 0.320 4.445 4.120 0.008 0.000 0.275 65 V C -0.006 176.038 176.094 -0.083 0.000 1.047 65 V CA -0.112 62.127 62.300 -0.101 0.000 0.955 65 V CB 1.031 32.824 31.823 -0.050 0.000 0.988 65 V HN 0.717 nan 8.190 nan 0.000 0.471 66 R N 4.996 125.433 120.500 -0.106 0.000 2.337 66 R HA 0.643 4.988 4.340 0.008 0.000 0.319 66 R C -1.231 175.103 176.300 0.056 0.000 0.954 66 R CA -0.571 55.511 56.100 -0.029 0.000 0.840 66 R CB 1.338 31.501 30.300 -0.229 0.000 1.164 66 R HN 0.514 nan 8.270 nan 0.000 0.472 70 E N 0.135 120.427 120.200 0.153 0.000 2.366 70 E HA 0.292 4.647 4.350 0.008 0.000 0.266 70 E C 0.163 176.923 176.600 0.266 0.000 1.051 70 E CA -0.145 56.353 56.400 0.163 0.000 0.884 70 E CB 2.535 32.259 29.700 0.040 0.000 1.006 70 E HN 0.341 nan 8.360 nan 0.000 0.417 71 D N 0.582 121.115 120.400 0.221 0.000 3.137 71 D HA -0.062 4.582 4.640 0.008 0.000 0.236 71 D C -0.054 176.441 176.300 0.325 0.000 1.557 71 D CA -0.052 54.110 54.000 0.271 0.000 1.305 71 D CB 0.211 41.094 40.800 0.138 0.000 1.065 71 D HN 0.228 nan 8.370 nan 0.000 0.290 72 N N 1.096 119.893 118.700 0.162 0.000 2.405 72 N HA 0.071 4.816 4.740 0.008 0.000 0.260 72 N C 1.088 176.595 175.510 -0.006 0.000 1.152 72 N CA -0.013 53.101 53.050 0.105 0.000 0.948 72 N CB 0.581 39.109 38.487 0.068 0.000 1.111 72 N HN 0.425 nan 8.380 nan 0.000 0.485 73 I N 0.424 120.908 120.570 -0.144 0.000 3.428 73 I HA 0.127 4.302 4.170 0.008 0.000 0.286 73 I C 0.532 176.547 176.117 -0.170 0.000 1.287 73 I CA 0.279 61.384 61.300 -0.325 0.000 1.396 73 I CB -0.039 37.479 38.000 -0.804 0.000 1.062 73 I HN 0.169 nan 8.210 nan 0.000 0.471 74 N N 1.072 119.724 118.700 -0.080 0.000 2.336 74 N HA 0.230 4.975 4.740 0.008 0.000 0.189 74 N C -0.212 175.298 175.510 0.000 0.000 1.113 74 N CA 0.368 53.398 53.050 -0.032 0.000 0.858 74 N CB 1.469 39.949 38.487 -0.012 0.000 0.970 74 N HN 0.212 nan 8.380 nan 0.000 0.471 75 V N 0.741 120.661 119.914 0.010 0.000 2.888 75 V HA 0.270 4.394 4.120 0.008 0.000 0.309 75 V C -0.306 175.807 176.094 0.031 0.000 1.114 75 V CA -0.902 61.412 62.300 0.022 0.000 0.940 75 V CB 2.999 34.835 31.823 0.020 0.000 1.021 75 V HN -0.309 nan 8.190 nan 0.000 0.426 76 V N 3.750 123.680 119.914 0.027 0.000 2.455 76 V HA 0.305 4.429 4.120 0.008 0.000 0.273 76 V C 0.749 176.837 176.094 -0.009 0.000 1.045 76 V CA 0.318 62.620 62.300 0.004 0.000 0.976 76 V CB 1.023 32.831 31.823 -0.025 0.000 0.993 76 V HN 1.052 nan 8.190 nan 0.000 0.475 77 E N 2.914 123.107 120.200 -0.012 0.000 2.536 77 E HA 0.306 4.661 4.350 0.008 0.000 0.220 77 E C 1.392 177.983 176.600 -0.016 0.000 0.876 77 E CA 0.697 57.094 56.400 -0.004 0.000 1.190 77 E CB 1.378 31.087 29.700 0.015 0.000 1.191 77 E HN 0.980 nan 8.360 nan 0.000 0.557 78 G N 1.089 109.868 108.800 -0.035 0.000 3.211 78 G HA2 -0.137 3.828 3.960 0.008 0.000 0.202 78 G HA3 -0.137 3.828 3.960 0.008 0.000 0.202 78 G C 0.606 175.478 174.900 -0.046 0.000 1.035 78 G CA -0.304 44.772 45.100 -0.039 0.000 0.846 78 G HN 0.043 nan 8.290 nan 0.000 0.464 79 N N 1.099 119.779 118.700 -0.034 0.000 2.170 79 N HA 0.199 4.944 4.740 0.008 0.000 0.222 79 N C -0.279 175.214 175.510 -0.029 0.000 1.218 79 N CA 0.052 53.087 53.050 -0.025 0.000 0.889 79 N CB 1.060 39.547 38.487 0.000 0.000 1.083 79 N HN 0.475 nan 8.380 nan 0.000 0.520 80 E N 1.450 121.611 120.200 -0.064 0.000 2.442 80 E HA 0.047 4.401 4.350 0.008 0.000 0.262 80 E C -0.115 176.402 176.600 -0.138 0.000 1.004 80 E CA 0.674 57.027 56.400 -0.078 0.000 0.928 80 E CB 0.561 30.135 29.700 -0.209 0.000 0.937 80 E HN 0.117 nan 8.360 nan 0.000 0.446 81 Q N 1.952 121.748 119.800 -0.006 0.000 2.321 81 Q HA 0.390 4.734 4.340 0.008 0.000 0.270 81 Q C -1.140 175.016 176.000 0.259 0.000 1.032 81 Q CA -0.698 55.111 55.803 0.010 0.000 0.784 81 Q CB 1.345 30.101 28.738 0.031 0.000 1.264 81 Q HN 0.366 nan 8.270 nan 0.000 0.448 82 F N 3.344 123.272 119.950 -0.036 0.000 2.404 82 F HA 0.558 5.090 4.527 0.008 0.000 0.354 82 F C 0.072 175.846 175.800 -0.043 0.000 1.122 82 F CA -1.228 56.745 58.000 -0.045 0.000 1.080 82 F CB 0.664 39.637 39.000 -0.046 0.000 1.131 82 F HN 0.343 nan 8.300 nan 0.000 0.471 83 I N 1.892 122.536 120.570 0.124 0.000 2.607 83 I HA 0.243 4.417 4.170 0.008 0.000 0.290 83 I C -0.347 175.765 176.117 -0.007 0.000 1.129 83 I CA -0.660 60.667 61.300 0.044 0.000 1.042 83 I CB 2.389 40.400 38.000 0.019 0.000 1.242 83 I HN 0.298 nan 8.210 nan 0.000 0.421 84 S N 3.566 119.254 115.700 -0.020 0.000 2.565 84 S HA 0.456 4.931 4.470 0.008 0.000 0.276 84 S C 0.390 174.952 174.600 -0.064 0.000 1.326 84 S CA -0.655 57.518 58.200 -0.044 0.000 1.045 84 S CB 1.364 64.542 63.200 -0.037 0.000 0.918 84 S HN 0.696 nan 8.310 nan 0.000 0.505 85 A N 2.281 125.059 122.820 -0.071 0.000 2.520 85 A HA 0.300 4.625 4.320 0.008 0.000 0.245 85 A C 1.265 178.798 177.584 -0.085 0.000 1.072 85 A CA -0.101 51.884 52.037 -0.087 0.000 0.761 85 A CB -0.047 18.916 19.000 -0.062 0.000 1.004 85 A HN 0.943 nan 8.150 nan 0.000 0.499 86 S N 1.583 117.210 115.700 -0.121 0.000 2.492 86 S HA 0.223 4.697 4.470 0.008 0.000 0.218 86 S C 0.481 175.032 174.600 -0.082 0.000 1.016 86 S CA 0.271 58.412 58.200 -0.098 0.000 0.916 86 S CB 0.054 63.186 63.200 -0.113 0.000 0.791 86 S HN 0.677 nan 8.310 nan 0.000 0.513 87 K N 0.746 121.080 120.400 -0.111 0.000 2.523 87 K HA 0.591 4.916 4.320 0.008 0.000 0.257 87 K C -1.667 174.939 176.600 0.010 0.000 0.932 87 K CA -0.389 55.871 56.287 -0.046 0.000 0.812 87 K CB 2.380 34.839 32.500 -0.068 0.000 1.326 87 K HN 0.024 nan 8.250 nan 0.000 0.433 88 S N 2.480 118.250 115.700 0.117 0.000 2.707 88 S HA 0.497 4.972 4.470 0.008 0.000 0.303 88 S C -0.579 174.144 174.600 0.205 0.000 1.132 88 S CA -0.686 57.634 58.200 0.199 0.000 1.046 88 S CB 0.541 63.925 63.200 0.308 0.000 1.004 88 S HN 0.418 nan 8.310 nan 0.000 0.483 89 I N 3.217 123.918 120.570 0.218 0.000 2.405 89 I HA 0.313 4.487 4.170 0.008 0.000 0.280 89 I C -0.469 175.795 176.117 0.245 0.000 1.027 89 I CA -0.781 60.637 61.300 0.197 0.000 1.161 89 I CB 1.311 39.428 38.000 0.196 0.000 1.300 89 I HN 0.270 nan 8.210 nan 0.000 0.463 90 V N 5.255 125.258 119.914 0.149 0.000 2.649 90 V HA 0.097 4.221 4.120 0.008 0.000 0.292 90 V C 0.743 176.970 176.094 0.220 0.000 1.055 90 V CA -0.451 61.917 62.300 0.115 0.000 1.023 90 V CB 1.043 32.840 31.823 -0.043 0.000 0.992 90 V HN 0.592 nan 8.190 nan 0.000 0.480 91 H N 6.257 125.383 119.070 0.094 0.000 3.001 91 H HA 0.015 4.576 4.556 0.008 0.000 0.334 91 H C -1.678 173.711 175.328 0.102 0.000 1.034 91 H CA -0.828 55.215 56.048 -0.009 0.000 1.420 91 H CB 1.588 31.160 29.762 -0.318 0.000 1.405 91 H HN 0.410 nan 8.280 nan 0.000 0.593 92 P HA -0.073 nan 4.420 nan 0.000 0.220 92 P C 0.618 177.983 177.300 0.108 0.000 1.148 92 P CA 1.180 64.286 63.100 0.010 0.000 0.803 92 P CB 0.427 32.102 31.700 -0.041 0.000 0.782 93 S N -2.806 113.051 115.700 0.262 0.000 2.568 93 S HA 0.100 4.574 4.470 0.008 0.000 0.232 93 S C 0.130 174.865 174.600 0.225 0.000 0.975 93 S CA -0.556 57.790 58.200 0.244 0.000 0.949 93 S CB -0.820 62.526 63.200 0.243 0.000 0.829 93 S HN 0.111 nan 8.310 nan 0.000 0.479 94 Y N 4.146 124.533 120.300 0.144 0.000 2.805 94 Y HA 0.049 4.603 4.550 0.006 0.000 0.331 94 Y C 0.231 176.140 175.900 0.016 0.000 1.241 94 Y CA -0.126 58.002 58.100 0.047 0.000 1.546 94 Y CB 0.079 38.572 38.460 0.054 0.000 1.248 94 Y HN 0.106 nan 8.280 nan 0.000 0.559 95 N N 3.840 122.194 118.700 -0.578 0.000 2.417 95 N HA 0.081 4.825 4.740 0.008 0.000 0.274 95 N C 0.434 175.421 175.510 -0.872 0.000 0.987 95 N CA 0.352 53.047 53.050 -0.592 0.000 0.912 95 N CB 1.565 39.885 38.487 -0.278 0.000 1.177 95 N HN 0.823 nan 8.380 nan 0.000 0.490 96 S N 3.429 118.642 115.700 -0.812 0.000 2.402 96 S HA -0.082 4.393 4.470 0.008 0.000 0.229 96 S C 1.190 175.618 174.600 -0.287 0.000 1.021 96 S CA 0.756 58.664 58.200 -0.488 0.000 0.974 96 S CB 0.007 63.068 63.200 -0.232 0.000 0.800 96 S HN 0.530 nan 8.310 nan 0.000 0.484 97 N N 1.920 120.459 118.700 -0.268 0.000 2.207 97 N HA -0.016 4.729 4.740 0.008 0.000 0.182 97 N C 2.019 177.365 175.510 -0.274 0.000 1.020 97 N CA 2.013 54.928 53.050 -0.225 0.000 0.858 97 N CB -0.868 37.515 38.487 -0.174 0.000 0.991 97 N HN 0.814 nan 8.380 nan 0.000 0.427 98 T N -1.648 112.745 114.554 -0.268 0.000 3.051 98 T HA 0.205 4.559 4.350 0.008 0.000 0.255 98 T C 1.006 175.502 174.700 -0.340 0.000 1.085 98 T CA -0.011 61.923 62.100 -0.276 0.000 1.109 98 T CB 0.006 68.769 68.868 -0.175 0.000 0.921 98 T HN 0.179 nan 8.240 nan 0.000 0.488 99 L N 0.414 121.477 121.223 -0.268 0.000 4.040 99 L HA -0.163 4.182 4.340 0.008 0.000 0.410 99 L C 0.033 176.927 176.870 0.040 0.000 1.187 99 L CA 0.042 54.820 54.840 -0.102 0.000 0.956 99 L CB -2.352 39.570 42.059 -0.229 0.000 2.022 99 L HN 0.404 nan 8.230 nan 0.000 0.897 100 N N 1.870 120.563 118.700 -0.011 0.000 2.520 100 N HA 0.206 4.951 4.740 0.008 0.000 0.273 100 N C 0.713 176.273 175.510 0.083 0.000 1.155 100 N CA 0.354 53.430 53.050 0.043 0.000 0.967 100 N CB 0.414 38.900 38.487 -0.002 0.000 1.092 100 N HN 0.234 nan 8.380 nan 0.000 0.457 101 N N 1.043 119.783 118.700 0.067 0.000 2.758 101 N HA -0.225 4.520 4.740 0.008 0.000 0.248 101 N C -1.305 174.183 175.510 -0.036 0.000 1.076 101 N CA 0.476 53.477 53.050 -0.081 0.000 0.696 101 N CB -1.145 37.204 38.487 -0.229 0.000 0.979 101 N HN 0.664 nan 8.380 nan 0.000 0.550 102 D N 1.340 121.755 120.400 0.025 0.000 2.551 102 D HA 0.424 5.069 4.640 0.008 0.000 0.223 102 D C 0.033 176.236 176.300 -0.162 0.000 1.144 102 D CA 0.033 54.047 54.000 0.025 0.000 1.025 102 D CB -0.173 40.751 40.800 0.206 0.000 1.085 102 D HN 0.505 nan 8.370 nan 0.000 0.506 103 I N 1.855 122.267 120.570 -0.264 0.000 2.752 103 I HA 0.445 4.620 4.170 0.008 0.000 0.295 103 I C -1.869 174.204 176.117 -0.074 0.000 1.219 103 I CA -0.980 60.183 61.300 -0.228 0.000 1.030 103 I CB 1.808 39.517 38.000 -0.485 0.000 1.259 103 I HN 0.142 nan 8.210 nan 0.000 0.423 104 M N 6.884 126.510 119.600 0.043 0.000 2.433 104 M HA 0.530 5.015 4.480 0.008 0.000 0.290 104 M C -2.242 174.196 176.300 0.229 0.000 1.173 104 M CA -0.691 54.701 55.300 0.154 0.000 0.905 104 M CB 1.966 34.620 32.600 0.090 0.000 1.692 104 M HN 0.463 nan 8.290 nan 0.000 0.462 105 L N 5.016 126.419 121.223 0.301 0.000 2.307 105 L HA 0.614 4.958 4.340 0.008 0.000 0.284 105 L C -0.922 176.159 176.870 0.352 0.000 1.023 105 L CA -0.181 54.867 54.840 0.346 0.000 0.810 105 L CB 1.645 43.903 42.059 0.332 0.000 1.231 105 L HN 0.645 nan 8.230 nan 0.000 0.423 106 I N 3.270 124.018 120.570 0.297 0.000 2.389 106 I HA 0.326 4.500 4.170 0.008 0.000 0.288 106 I C 0.171 176.193 176.117 -0.159 0.000 0.999 106 I CA -0.652 60.703 61.300 0.091 0.000 1.129 106 I CB 1.406 39.431 38.000 0.042 0.000 1.288 106 I HN 0.440 nan 8.210 nan 0.000 0.444 107 K N 6.760 126.799 120.400 -0.603 0.000 2.276 107 K HA 0.451 4.775 4.320 0.008 0.000 0.283 107 K C -0.748 175.550 176.600 -0.504 0.000 1.044 107 K CA -0.481 55.167 56.287 -1.065 0.000 0.944 107 K CB 0.788 32.527 32.500 -1.268 0.000 1.012 107 K HN 0.542 nan 8.250 nan 0.000 0.472 108 L N 4.400 125.357 121.223 -0.444 0.000 2.371 108 L HA 0.148 4.493 4.340 0.008 0.000 0.272 108 L C 1.645 178.392 176.870 -0.204 0.000 1.124 108 L CA -0.158 54.542 54.840 -0.234 0.000 0.816 108 L CB 0.979 42.947 42.059 -0.152 0.000 1.129 108 L HN 0.746 nan 8.230 nan 0.000 0.448 109 K N 1.522 121.843 120.400 -0.132 0.000 2.103 109 K HA -0.113 4.211 4.320 0.008 0.000 0.207 109 K C 0.373 176.926 176.600 -0.079 0.000 1.048 109 K CA 1.249 57.478 56.287 -0.098 0.000 0.930 109 K CB 0.264 32.726 32.500 -0.064 0.000 0.716 109 K HN 0.786 nan 8.250 nan 0.000 0.444 110 S N -1.319 114.340 115.700 -0.068 0.000 2.588 110 S HA 0.643 5.117 4.470 0.008 0.000 0.275 110 S C -0.882 173.691 174.600 -0.045 0.000 1.130 110 S CA -0.930 57.241 58.200 -0.048 0.000 0.855 110 S CB 1.774 64.957 63.200 -0.027 0.000 1.116 110 S HN 0.228 nan 8.310 nan 0.000 0.472 111 A N 1.178 123.981 122.820 -0.028 0.000 2.540 111 A HA 0.598 4.923 4.320 0.008 0.000 0.239 111 A C 0.819 178.402 177.584 -0.001 0.000 1.061 111 A CA 0.096 52.127 52.037 -0.011 0.000 0.758 111 A CB -0.728 18.276 19.000 0.007 0.000 0.991 111 A HN 1.681 nan 8.150 nan 0.000 0.502 112 A N 2.768 125.594 122.820 0.010 0.000 2.445 112 A HA 0.494 4.818 4.320 0.008 0.000 0.242 112 A C 0.767 178.364 177.584 0.022 0.000 1.075 112 A CA -0.036 52.013 52.037 0.020 0.000 0.777 112 A CB -0.043 18.977 19.000 0.034 0.000 1.013 112 A HN 0.956 nan 8.150 nan 0.000 0.493 113 S N 0.920 116.631 115.700 0.018 0.000 2.499 113 S HA 0.429 4.903 4.470 0.008 0.000 0.275 113 S C -0.400 174.215 174.600 0.026 0.000 1.257 113 S CA -0.253 57.957 58.200 0.017 0.000 1.050 113 S CB 0.081 63.286 63.200 0.008 0.000 0.937 113 S HN 0.450 nan 8.310 nan 0.000 0.490 114 L N 5.046 126.287 121.223 0.029 0.000 2.325 114 L HA 0.649 4.994 4.340 0.008 0.000 0.278 114 L C 0.595 177.484 176.870 0.031 0.000 1.023 114 L CA -0.032 54.830 54.840 0.037 0.000 0.811 114 L CB 0.996 43.081 42.059 0.044 0.000 1.249 114 L HN 0.868 nan 8.230 nan 0.000 0.431 115 N N -0.649 118.072 118.700 0.034 0.000 3.547 115 N HA 0.085 4.829 4.740 0.008 0.000 0.347 115 N C 0.249 175.780 175.510 0.035 0.000 1.533 115 N CA 0.098 53.165 53.050 0.029 0.000 0.848 115 N CB 0.545 39.045 38.487 0.021 0.000 2.112 115 N HN 0.275 nan 8.380 nan 0.000 0.527 116 S N 0.077 115.795 115.700 0.030 0.000 2.406 116 S HA -0.021 4.453 4.470 0.008 0.000 0.228 116 S C 1.487 176.107 174.600 0.035 0.000 1.020 116 S CA 0.727 58.947 58.200 0.033 0.000 0.965 116 S CB -0.375 62.841 63.200 0.027 0.000 0.798 116 S HN 0.554 nan 8.310 nan 0.000 0.488 117 R N 0.185 120.702 120.500 0.029 0.000 2.300 117 R HA 0.388 4.732 4.340 0.008 0.000 0.199 117 R C -0.703 175.616 176.300 0.032 0.000 0.920 117 R CA 0.148 56.263 56.100 0.025 0.000 1.046 117 R CB 0.509 30.822 30.300 0.020 0.000 0.984 117 R HN 0.250 nan 8.270 nan 0.000 0.493 118 V N 0.721 120.660 119.914 0.042 0.000 2.532 118 V HA 0.680 4.804 4.120 0.008 0.000 0.294 118 V C -1.001 175.135 176.094 0.071 0.000 1.036 118 V CA -0.841 61.493 62.300 0.056 0.000 0.876 118 V CB 1.572 33.425 31.823 0.051 0.000 1.012 118 V HN 0.173 nan 8.190 nan 0.000 0.432 119 A N 3.430 126.311 122.820 0.102 0.000 2.549 119 A HA 0.912 5.237 4.320 0.008 0.000 0.297 119 A C -0.179 177.504 177.584 0.164 0.000 1.061 119 A CA -0.321 51.787 52.037 0.118 0.000 0.690 119 A CB 2.033 21.104 19.000 0.118 0.000 1.287 119 A HN 1.025 nan 8.150 nan 0.000 0.402 120 S N 0.481 116.254 115.700 0.122 0.000 2.617 120 S HA 0.686 5.160 4.470 0.008 0.000 0.269 120 S C -0.154 174.485 174.600 0.065 0.000 1.292 120 S CA -0.318 57.949 58.200 0.112 0.000 1.010 120 S CB 1.013 64.262 63.200 0.083 0.000 0.944 120 S HN 1.383 nan 8.310 nan 0.000 0.536 121 I N 1.053 121.612 120.570 -0.018 0.000 2.493 121 I HA 0.479 4.653 4.170 0.008 0.000 0.298 121 I C -0.106 175.944 176.117 -0.112 0.000 0.998 121 I CA -0.235 60.944 61.300 -0.200 0.000 1.137 121 I CB 1.867 39.503 38.000 -0.607 0.000 1.310 121 I HN 0.781 nan 8.210 nan 0.000 0.445 122 S N 6.463 122.101 115.700 -0.103 0.000 2.576 122 S HA 0.463 4.937 4.470 0.008 0.000 0.276 122 S C -0.077 174.491 174.600 -0.053 0.000 1.339 122 S CA -0.524 57.643 58.200 -0.055 0.000 1.039 122 S CB 0.363 63.536 63.200 -0.044 0.000 0.902 122 S HN 0.492 nan 8.310 nan 0.000 0.516 123 L N 3.308 124.518 121.223 -0.022 0.000 2.436 123 L HA 0.313 4.657 4.340 0.008 0.000 0.265 123 L C -2.066 174.800 176.870 -0.007 0.000 1.168 123 L CA -1.912 52.927 54.840 -0.002 0.000 0.815 123 L CB -0.116 41.954 42.059 0.018 0.000 1.109 123 L HN 0.372 nan 8.230 nan 0.000 0.462 124 P HA 0.136 nan 4.420 nan 0.000 0.275 124 P C -0.458 176.840 177.300 -0.004 0.000 1.228 124 P CA -0.436 62.658 63.100 -0.009 0.000 0.786 124 P CB 0.792 32.487 31.700 -0.008 0.000 0.927 128 c N 1.834 120.400 118.600 -0.055 0.000 2.656 128 c HA 0.816 5.391 4.570 0.008 0.000 0.391 128 c C 1.502 175.524 174.090 -0.112 0.000 1.300 128 c CA 0.333 56.610 56.329 -0.088 0.000 2.302 128 c CB -0.182 42.277 42.510 -0.085 0.000 2.655 128 c HN 1.109 nan 8.230 nan 0.000 0.656 129 A N 2.086 124.801 122.820 -0.175 0.000 2.252 129 A HA 0.736 5.061 4.320 0.008 0.000 0.305 129 A C 0.312 177.791 177.584 -0.174 0.000 1.097 129 A CA -0.080 51.852 52.037 -0.175 0.000 0.849 129 A CB 0.404 19.273 19.000 -0.219 0.000 1.142 129 A HN 1.116 nan 8.150 nan 0.000 0.499 133 G N 0.693 109.468 108.800 -0.040 0.000 2.234 133 G HA2 -0.104 3.861 3.960 0.008 0.000 0.235 133 G HA3 -0.104 3.861 3.960 0.008 0.000 0.235 133 G C 0.547 175.422 174.900 -0.041 0.000 0.997 133 G CA 0.613 45.690 45.100 -0.039 0.000 0.623 133 G HN 1.760 nan 8.290 nan 0.000 0.514 134 T N 2.174 116.697 114.554 -0.051 0.000 2.902 134 T HA 0.387 4.742 4.350 0.008 0.000 0.301 134 T C 0.407 175.083 174.700 -0.041 0.000 1.012 134 T CA 0.436 62.506 62.100 -0.050 0.000 1.151 134 T CB 1.462 70.286 68.868 -0.073 0.000 0.946 134 T HN 0.493 nan 8.240 nan 0.000 0.542 135 Q N 1.441 121.227 119.800 -0.024 0.000 2.327 135 Q HA 0.357 4.702 4.340 0.008 0.000 0.254 135 Q C -1.030 174.967 176.000 -0.006 0.000 0.952 135 Q CA -0.343 55.456 55.803 -0.007 0.000 0.884 135 Q CB 0.423 29.171 28.738 0.016 0.000 1.224 135 Q HN 0.778 nan 8.270 nan 0.000 0.422 136 c N 2.827 121.429 118.600 0.002 0.000 3.080 136 c HA 0.583 5.158 4.570 0.008 0.000 0.307 136 c C -1.112 172.990 174.090 0.019 0.000 1.311 136 c CA -0.931 55.397 56.329 -0.002 0.000 1.533 136 c CB 1.455 43.949 42.510 -0.027 0.000 1.970 136 c HN 0.853 nan 8.230 nan 0.000 0.467 137 L N 2.538 123.774 121.223 0.023 0.000 2.298 137 L HA 0.724 5.069 4.340 0.008 0.000 0.284 137 L C -0.893 175.981 176.870 0.006 0.000 1.013 137 L CA 0.017 54.879 54.840 0.036 0.000 0.824 137 L CB 0.504 42.606 42.059 0.072 0.000 1.221 137 L HN 0.568 nan 8.230 nan 0.000 0.418 138 I N 4.173 124.726 120.570 -0.028 0.000 2.433 138 I HA 0.617 4.791 4.170 0.008 0.000 0.292 138 I C -0.260 175.806 176.117 -0.085 0.000 1.001 138 I CA -0.349 60.920 61.300 -0.051 0.000 1.119 138 I CB 1.814 39.778 38.000 -0.060 0.000 1.289 138 I HN 0.675 nan 8.210 nan 0.000 0.438 139 S N 3.454 119.095 115.700 -0.099 0.000 2.627 139 S HA 1.024 5.499 4.470 0.008 0.000 0.283 139 S C -0.427 174.039 174.600 -0.223 0.000 1.127 139 S CA -0.818 57.254 58.200 -0.214 0.000 0.863 139 S CB 2.550 65.577 63.200 -0.288 0.000 1.121 139 S HN 1.149 nan 8.310 nan 0.000 0.479 140 G N -0.522 108.040 108.800 -0.398 0.000 2.339 140 G HA2 0.348 4.312 3.960 0.008 0.000 0.302 140 G HA3 0.348 4.312 3.960 0.008 0.000 0.302 140 G C -1.391 173.282 174.900 -0.379 0.000 1.425 140 G CA -0.879 44.026 45.100 -0.326 0.000 0.899 140 G HN 0.658 nan 8.290 nan 0.000 0.619 141 W N 1.229 122.508 121.300 -0.036 0.000 3.067 141 W HA 0.410 5.076 4.660 0.010 0.000 0.417 141 W C 1.041 177.631 176.519 0.118 0.000 1.029 141 W CA -0.172 57.115 57.345 -0.096 0.000 1.992 141 W CB 1.010 30.205 29.460 -0.443 0.000 1.122 141 W HN 0.828 nan 8.180 nan 0.000 0.681 142 G N 1.246 110.241 108.800 0.325 0.000 2.616 142 G HA2 -0.046 3.919 3.960 0.008 0.000 0.268 142 G HA3 -0.046 3.919 3.960 0.008 0.000 0.268 142 G C 0.042 175.030 174.900 0.147 0.000 1.213 142 G CA -0.416 44.920 45.100 0.394 0.000 0.926 142 G HN 0.000 nan 8.290 nan 0.000 0.523 143 N N -0.999 117.617 118.700 -0.139 0.000 2.353 143 N HA -0.024 4.720 4.740 0.008 0.000 0.248 143 N C 1.439 176.827 175.510 -0.204 0.000 1.240 143 N CA 0.887 53.616 53.050 -0.536 0.000 0.862 143 N CB 0.833 39.013 38.487 -0.512 0.000 1.086 143 N HN 0.459 nan 8.380 nan 0.000 0.453 144 T N -0.850 113.589 114.554 -0.192 0.000 3.054 144 T HA 0.245 4.599 4.350 0.008 0.000 0.255 144 T C 0.172 174.829 174.700 -0.073 0.000 1.035 144 T CA -0.033 62.012 62.100 -0.093 0.000 0.941 144 T CB 0.171 69.001 68.868 -0.064 0.000 1.026 144 T HN 0.222 nan 8.240 nan 0.000 0.533 145 K N 1.799 122.143 120.400 -0.093 0.000 2.207 145 K HA 0.488 4.813 4.320 0.008 0.000 0.255 145 K C 0.854 177.430 176.600 -0.041 0.000 0.941 145 K CA -0.238 56.014 56.287 -0.058 0.000 0.825 145 K CB 2.047 34.511 32.500 -0.059 0.000 1.119 145 K HN 0.211 nan 8.250 nan 0.000 0.430 146 S N -0.401 115.287 115.700 -0.019 0.000 2.456 146 S HA -0.026 4.448 4.470 0.008 0.000 0.224 146 S C 0.937 175.538 174.600 0.002 0.000 1.035 146 S CA 0.040 58.238 58.200 -0.003 0.000 0.940 146 S CB 0.024 63.225 63.200 0.003 0.000 0.799 146 S HN 0.577 nan 8.310 nan 0.000 0.508 147 S N 0.202 115.901 115.700 -0.002 0.000 2.532 147 S HA 0.727 5.202 4.470 0.008 0.000 0.301 147 S C 0.395 174.992 174.600 -0.004 0.000 1.083 147 S CA -0.124 58.077 58.200 0.002 0.000 1.025 147 S CB 1.102 64.305 63.200 0.005 0.000 1.056 147 S HN 1.656 nan 8.310 nan 0.000 0.494 148 G N 1.138 109.938 108.800 0.001 0.000 2.855 148 G HA2 0.178 4.142 3.960 0.008 0.000 0.352 148 G HA3 0.178 4.142 3.960 0.008 0.000 0.352 148 G C -0.153 174.734 174.900 -0.021 0.000 1.415 148 G CA -0.098 45.001 45.100 -0.003 0.000 0.871 148 G HN 2.267 nan 8.290 nan 0.000 0.543 149 T N -2.968 111.570 114.554 -0.027 0.000 2.893 149 T HA 0.796 5.151 4.350 0.008 0.000 0.293 149 T C -0.427 174.211 174.700 -0.105 0.000 1.027 149 T CA 0.494 62.542 62.100 -0.087 0.000 0.988 149 T CB 2.155 71.005 68.868 -0.030 0.000 1.043 149 T HN 2.181 nan 8.240 nan 0.000 0.461 150 S N 1.880 117.433 115.700 -0.244 0.000 2.626 150 S HA 0.527 5.001 4.470 0.008 0.000 0.275 150 S C -2.034 172.397 174.600 -0.282 0.000 1.175 150 S CA -0.688 57.421 58.200 -0.153 0.000 0.982 150 S CB 0.506 63.664 63.200 -0.070 0.000 1.093 150 S HN 0.655 nan 8.310 nan 0.000 0.472 151 Y N 4.667 125.005 120.300 0.064 0.000 2.328 151 Y HA 0.506 5.064 4.550 0.014 0.000 0.337 151 Y C -1.543 174.401 175.900 0.074 0.000 1.008 151 Y CA -1.551 56.597 58.100 0.080 0.000 1.129 151 Y CB 0.958 39.475 38.460 0.096 0.000 1.185 151 Y HN 0.490 nan 8.280 nan 0.000 0.476 152 P HA 0.158 nan 4.420 nan 0.000 0.276 152 P C -0.296 177.129 177.300 0.208 0.000 1.244 152 P CA -0.287 62.915 63.100 0.170 0.000 0.801 152 P CB 1.703 33.483 31.700 0.133 0.000 1.006 153 D N -0.462 120.032 120.400 0.158 0.000 2.120 153 D HA -0.025 4.619 4.640 0.008 0.000 0.202 153 D C 0.928 177.381 176.300 0.254 0.000 0.972 153 D CA 1.236 55.321 54.000 0.142 0.000 0.837 153 D CB 0.043 40.898 40.800 0.091 0.000 0.989 153 D HN 0.304 nan 8.370 nan 0.000 0.469 154 V N -0.706 119.359 119.914 0.252 0.000 2.975 154 V HA 0.438 4.562 4.120 0.008 0.000 0.318 154 V C -0.038 176.119 176.094 0.106 0.000 1.077 154 V CA -1.258 61.205 62.300 0.271 0.000 1.000 154 V CB 1.843 33.739 31.823 0.122 0.000 1.066 154 V HN -0.099 nan 8.190 nan 0.000 0.452 155 L N 3.089 124.254 121.223 -0.096 0.000 2.453 155 L HA 0.404 4.749 4.340 0.008 0.000 0.272 155 L C 0.204 176.788 176.870 -0.476 0.000 1.182 155 L CA 0.684 55.086 54.840 -0.730 0.000 0.858 155 L CB -0.100 41.539 42.059 -0.700 0.000 1.120 155 L HN 0.763 nan 8.230 nan 0.000 0.474 156 K N 3.952 124.041 120.400 -0.518 0.000 2.208 156 K HA 0.561 4.885 4.320 0.008 0.000 0.247 156 K C -1.112 175.214 176.600 -0.457 0.000 0.953 156 K CA -0.452 55.604 56.287 -0.385 0.000 0.837 156 K CB 1.745 34.088 32.500 -0.261 0.000 1.131 156 K HN 0.611 nan 8.250 nan 0.000 0.431 157 c N 1.427 119.659 118.600 -0.612 0.000 2.802 157 c HA 0.697 5.272 4.570 0.008 0.000 0.307 157 c C -1.189 172.537 174.090 -0.606 0.000 1.222 157 c CA -0.806 55.099 56.329 -0.705 0.000 1.580 157 c CB 1.505 43.375 42.510 -1.067 0.000 2.119 157 c HN 0.772 nan 8.230 nan 0.000 0.479 158 L N 2.468 123.546 121.223 -0.242 0.000 2.543 158 L HA 0.501 4.846 4.340 0.008 0.000 0.265 158 L C -1.104 175.839 176.870 0.122 0.000 0.945 158 L CA -0.162 54.691 54.840 0.020 0.000 0.869 158 L CB 1.116 43.195 42.059 0.033 0.000 1.294 158 L HN 0.645 nan 8.230 nan 0.000 0.405 159 K N 4.042 124.582 120.400 0.234 0.000 2.227 159 K HA 0.871 5.196 4.320 0.008 0.000 0.280 159 K C -0.810 175.947 176.600 0.261 0.000 1.041 159 K CA -0.150 56.259 56.287 0.203 0.000 0.905 159 K CB 1.563 34.179 32.500 0.194 0.000 1.068 159 K HN 0.700 nan 8.250 nan 0.000 0.470 160 A N 4.399 127.309 122.820 0.150 0.000 2.520 160 A HA 0.594 4.918 4.320 0.008 0.000 0.298 160 A C -2.804 174.737 177.584 -0.072 0.000 1.051 160 A CA -1.604 50.461 52.037 0.047 0.000 0.690 160 A CB 1.325 20.367 19.000 0.071 0.000 1.281 160 A HN 0.437 nan 8.150 nan 0.000 0.402 161 P HA 0.506 nan 4.420 nan 0.000 0.284 161 P C -0.425 176.831 177.300 -0.073 0.000 1.258 161 P CA -0.352 62.675 63.100 -0.123 0.000 0.824 161 P CB 0.784 32.393 31.700 -0.152 0.000 1.038 162 I N 1.710 122.266 120.570 -0.023 0.000 2.692 162 I HA 0.091 4.266 4.170 0.008 0.000 0.284 162 I C 0.758 176.885 176.117 0.016 0.000 1.159 162 I CA -0.095 61.228 61.300 0.039 0.000 1.423 162 I CB -0.032 37.944 38.000 -0.041 0.000 1.380 162 I HN 0.087 nan 8.210 nan 0.000 0.580 163 L N 4.750 126.015 121.223 0.070 0.000 2.334 163 L HA 0.339 4.683 4.340 0.008 0.000 0.275 163 L C 0.628 177.525 176.870 0.046 0.000 1.036 163 L CA -0.734 54.127 54.840 0.036 0.000 0.807 163 L CB 1.683 43.766 42.059 0.040 0.000 1.231 163 L HN 0.721 nan 8.230 nan 0.000 0.438 164 S N -0.225 115.489 115.700 0.022 0.000 2.559 164 S HA -0.061 4.414 4.470 0.008 0.000 0.282 164 S C 0.609 175.235 174.600 0.044 0.000 1.336 164 S CA -0.458 57.756 58.200 0.024 0.000 1.037 164 S CB 0.682 63.889 63.200 0.013 0.000 0.853 164 S HN 0.609 nan 8.310 nan 0.000 0.523 165 D N 2.128 122.554 120.400 0.043 0.000 2.106 165 D HA -0.148 4.496 4.640 0.008 0.000 0.191 165 D C 2.385 178.716 176.300 0.053 0.000 0.997 165 D CA 2.179 56.212 54.000 0.056 0.000 0.834 165 D CB -0.968 39.858 40.800 0.043 0.000 0.956 165 D HN 0.788 nan 8.370 nan 0.000 0.448 166 S N 0.126 115.848 115.700 0.036 0.000 2.368 166 S HA -0.191 4.283 4.470 0.008 0.000 0.225 166 S C 2.103 176.720 174.600 0.027 0.000 1.030 166 S CA 1.668 59.886 58.200 0.030 0.000 0.999 166 S CB -0.565 62.647 63.200 0.020 0.000 0.844 166 S HN 0.245 nan 8.310 nan 0.000 0.459 167 S N 0.716 116.429 115.700 0.023 0.000 2.356 167 S HA -0.175 4.300 4.470 0.008 0.000 0.223 167 S C 2.166 176.777 174.600 0.019 0.000 1.032 167 S CA 1.177 59.384 58.200 0.012 0.000 1.005 167 S CB -1.188 62.015 63.200 0.005 0.000 0.867 167 S HN 0.703 nan 8.310 nan 0.000 0.449 168 c N 2.053 120.683 118.600 0.051 0.000 2.388 168 c HA -0.079 4.495 4.570 0.008 0.000 0.277 168 c C 2.815 176.970 174.090 0.109 0.000 1.210 168 c CA 1.583 57.966 56.329 0.090 0.000 1.743 168 c CB -1.388 41.191 42.510 0.114 0.000 2.047 168 c HN 0.643 nan 8.230 nan 0.000 0.458 169 K N 0.189 120.645 120.400 0.094 0.000 2.103 169 K HA -0.163 4.161 4.320 0.008 0.000 0.207 169 K C 2.309 178.951 176.600 0.070 0.000 1.048 169 K CA 1.727 58.072 56.287 0.097 0.000 0.930 169 K CB -0.653 31.892 32.500 0.074 0.000 0.716 169 K HN 0.595 nan 8.250 nan 0.000 0.444 170 S N 0.380 116.099 115.700 0.032 0.000 2.453 170 S HA -0.035 4.439 4.470 0.008 0.000 0.231 170 S C 1.938 176.510 174.600 -0.048 0.000 1.005 170 S CA 0.922 59.123 58.200 0.002 0.000 0.949 170 S CB 0.002 63.200 63.200 -0.004 0.000 0.774 170 S HN 0.347 nan 8.310 nan 0.000 0.510 171 A N -0.206 122.559 122.820 -0.093 0.000 1.898 171 A HA 0.235 4.559 4.320 0.008 0.000 0.214 171 A C 0.358 177.678 177.584 -0.439 0.000 1.183 171 A CA 0.656 52.515 52.037 -0.298 0.000 0.622 171 A CB -0.316 18.458 19.000 -0.376 0.000 0.824 171 A HN 0.619 nan 8.150 nan 0.000 0.444 172 Y N -0.415 119.906 120.300 0.035 0.000 2.658 172 Y HA 0.356 4.912 4.550 0.010 0.000 0.362 172 Y C -2.672 173.283 175.900 0.092 0.000 1.017 172 Y CA -3.293 54.860 58.100 0.089 0.000 1.134 172 Y CB 0.133 38.678 38.460 0.141 0.000 1.144 172 Y HN 0.098 nan 8.280 nan 0.000 0.655 173 P HA -0.021 nan 4.420 nan 0.000 0.255 173 P C 1.068 178.440 177.300 0.120 0.000 1.161 173 P CA 1.919 65.087 63.100 0.113 0.000 0.768 173 P CB 0.414 32.157 31.700 0.071 0.000 0.746 174 G N 3.439 112.301 108.800 0.103 0.000 2.189 174 G HA2 -0.344 3.620 3.960 0.008 0.000 0.267 174 G HA3 -0.344 3.620 3.960 0.008 0.000 0.267 174 G C 0.827 175.783 174.900 0.094 0.000 0.975 174 G CA 0.266 45.415 45.100 0.083 0.000 0.644 174 G HN 0.586 nan 8.290 nan 0.000 0.537 175 Q N -0.741 119.155 119.800 0.160 0.000 2.319 175 Q HA 0.319 4.664 4.340 0.008 0.000 0.209 175 Q C 0.603 176.733 176.000 0.216 0.000 0.884 175 Q CA -0.004 55.895 55.803 0.160 0.000 0.938 175 Q CB 0.874 29.745 28.738 0.222 0.000 1.098 175 Q HN 0.509 nan 8.270 nan 0.000 0.517 176 I N 2.961 123.652 120.570 0.202 0.000 2.297 176 I HA 0.107 4.282 4.170 0.008 0.000 0.291 176 I C 0.920 177.113 176.117 0.127 0.000 1.033 176 I CA 0.089 61.499 61.300 0.182 0.000 1.253 176 I CB 0.449 38.545 38.000 0.160 0.000 1.396 176 I HN 0.049 nan 8.210 nan 0.000 0.476 177 T N 1.757 116.384 114.554 0.123 0.000 2.810 177 T HA 0.172 4.526 4.350 0.008 0.000 0.277 177 T C 1.300 176.055 174.700 0.091 0.000 0.973 177 T CA -0.228 61.924 62.100 0.086 0.000 0.949 177 T CB 1.024 69.936 68.868 0.072 0.000 1.075 177 T HN 0.580 nan 8.240 nan 0.000 0.537 178 S N 0.013 115.751 115.700 0.063 0.000 2.595 178 S HA -0.032 4.442 4.470 0.008 0.000 0.235 178 S C 0.874 175.519 174.600 0.074 0.000 0.974 178 S CA 0.023 58.258 58.200 0.058 0.000 0.942 178 S CB -0.640 62.573 63.200 0.022 0.000 0.766 178 S HN 0.697 nan 8.310 nan 0.000 0.536 179 N N 0.887 119.649 118.700 0.102 0.000 2.273 179 N HA 0.377 5.122 4.740 0.008 0.000 0.231 179 N C -0.503 175.144 175.510 0.227 0.000 1.134 179 N CA 0.190 53.338 53.050 0.163 0.000 0.856 179 N CB 0.393 38.993 38.487 0.188 0.000 1.068 179 N HN 0.525 nan 8.380 nan 0.000 0.510 180 M N 0.379 120.100 119.600 0.202 0.000 2.572 180 M HA 0.505 4.989 4.480 0.008 0.000 0.299 180 M C -1.248 175.201 176.300 0.248 0.000 1.205 180 M CA -1.021 54.379 55.300 0.166 0.000 0.876 180 M CB 2.554 35.225 32.600 0.117 0.000 1.728 180 M HN -0.040 nan 8.290 nan 0.000 0.458 181 F N -1.071 118.921 119.950 0.071 0.000 2.645 181 F HA 0.812 5.343 4.527 0.007 0.000 0.310 181 F C -1.477 174.366 175.800 0.071 0.000 1.102 181 F CA -1.251 56.789 58.000 0.066 0.000 0.952 181 F CB 0.704 39.748 39.000 0.072 0.000 1.326 181 F HN 0.514 nan 8.300 nan 0.000 0.456 182 c N 2.025 120.719 118.600 0.157 0.000 2.364 182 c HA 0.943 5.518 4.570 0.008 0.000 0.356 182 c C 0.138 174.403 174.090 0.293 0.000 1.201 182 c CA -0.041 56.342 56.329 0.090 0.000 2.227 182 c CB 0.638 43.199 42.510 0.084 0.000 2.387 182 c HN 1.082 nan 8.230 nan 0.000 0.546 183 A N 1.596 124.579 122.820 0.273 0.000 2.497 183 A HA 0.626 4.950 4.320 0.008 0.000 0.280 183 A C -1.567 176.099 177.584 0.138 0.000 1.065 183 A CA -0.371 51.791 52.037 0.207 0.000 0.781 183 A CB 0.318 19.424 19.000 0.177 0.000 1.289 183 A HN 0.774 nan 8.150 nan 0.000 0.415 184 Y N 3.025 123.355 120.300 0.050 0.000 2.367 184 Y HA 0.318 4.869 4.550 0.003 0.000 0.342 184 Y C 1.303 177.213 175.900 0.017 0.000 0.979 184 Y CA -0.374 57.745 58.100 0.032 0.000 1.161 184 Y CB 1.244 39.721 38.460 0.029 0.000 1.155 184 Y HN 0.671 nan 8.280 nan 0.000 0.503 185 L N 2.287 123.574 121.223 0.107 0.000 2.265 185 L HA -0.169 4.176 4.340 0.008 0.000 0.215 185 L C 2.198 179.105 176.870 0.062 0.000 1.117 185 L CA 1.080 55.952 54.840 0.053 0.000 0.782 185 L CB -0.092 41.978 42.059 0.018 0.000 0.914 185 L HN 0.717 nan 8.230 nan 0.000 0.441 186 E N 0.938 121.197 120.200 0.099 0.000 2.482 186 E HA 0.025 4.380 4.350 0.008 0.000 0.196 186 E C 0.777 177.407 176.600 0.050 0.000 1.047 186 E CA 0.781 57.220 56.400 0.065 0.000 0.869 186 E CB 0.044 29.782 29.700 0.062 0.000 0.836 186 E HN 0.276 nan 8.360 nan 0.000 0.520 187 G N 1.884 110.727 108.800 0.071 0.000 3.391 187 G HA2 -0.180 3.784 3.960 0.008 0.000 0.683 187 G HA3 -0.180 3.784 3.960 0.008 0.000 0.683 187 G C -0.682 174.234 174.900 0.027 0.000 1.071 187 G CA -0.194 44.935 45.100 0.049 0.000 0.904 187 G HN 0.178 nan 8.290 nan 0.000 0.452 188 K N 0.514 120.913 120.400 -0.003 0.000 6.595 188 K HA -0.053 4.271 4.320 0.008 0.000 0.817 188 K C -0.683 176.007 176.600 0.151 0.000 2.257 188 K CA 1.288 57.585 56.287 0.017 0.000 1.680 188 K CB -0.327 32.059 32.500 -0.188 0.000 2.220 188 K HN 0.955 nan 8.250 nan 0.000 0.275 189 D N -0.108 120.362 120.400 0.117 0.000 2.710 189 D HA 0.271 4.916 4.640 0.008 0.000 0.276 189 D C -0.819 175.546 176.300 0.108 0.000 1.267 189 D CA 0.098 54.180 54.000 0.136 0.000 0.772 189 D CB 1.465 42.326 40.800 0.102 0.000 1.299 189 D HN 0.338 nan 8.370 nan 0.000 0.421 190 S N -0.530 115.252 115.700 0.137 0.000 2.645 190 S HA 0.750 5.224 4.470 0.008 0.000 0.266 190 S C 0.128 174.779 174.600 0.085 0.000 1.258 190 S CA -0.392 57.879 58.200 0.120 0.000 0.990 190 S CB 1.495 64.813 63.200 0.197 0.000 0.967 190 S HN 0.664 nan 8.310 nan 0.000 0.556 191 c N -0.161 118.495 118.600 0.092 0.000 3.292 191 c HA 0.552 5.127 4.570 0.008 0.000 0.369 191 c C -1.330 172.845 174.090 0.142 0.000 1.664 191 c CA -0.467 55.915 56.329 0.088 0.000 1.204 191 c CB 0.779 43.318 42.510 0.048 0.000 1.978 191 c HN 1.012 nan 8.230 nan 0.000 0.435 192 Q N 0.474 120.368 119.800 0.157 0.000 2.330 192 Q HA 0.445 4.789 4.340 0.008 0.000 0.279 192 Q C 0.967 177.177 176.000 0.350 0.000 1.024 192 Q CA 2.092 58.037 55.803 0.236 0.000 0.900 192 Q CB 0.449 29.330 28.738 0.237 0.000 1.221 192 Q HN 1.521 nan 8.270 nan 0.000 0.396 193 G N 2.433 111.445 108.800 0.353 0.000 2.258 193 G HA2 -0.244 3.720 3.960 0.008 0.000 0.233 193 G HA3 -0.244 3.720 3.960 0.008 0.000 0.233 193 G C 0.528 175.662 174.900 0.390 0.000 1.006 193 G CA 0.218 45.575 45.100 0.428 0.000 0.620 193 G HN 0.638 nan 8.290 nan 0.000 0.511 194 D N 0.958 121.526 120.400 0.281 0.000 2.346 194 D HA 0.209 4.853 4.640 0.008 0.000 0.206 194 D C 1.331 177.733 176.300 0.171 0.000 1.001 194 D CA 0.652 54.780 54.000 0.215 0.000 0.871 194 D CB 0.136 41.030 40.800 0.157 0.000 0.943 194 D HN 0.342 nan 8.370 nan 0.000 0.518 195 S N -0.473 115.328 115.700 0.168 0.000 2.573 195 S HA 0.273 4.747 4.470 0.008 0.000 0.297 195 S C 1.530 176.140 174.600 0.018 0.000 1.280 195 S CA 0.953 59.221 58.200 0.112 0.000 1.061 195 S CB 0.845 64.131 63.200 0.144 0.000 0.812 195 S HN 0.497 nan 8.310 nan 0.000 0.500 196 G N 2.428 111.225 108.800 -0.005 0.000 2.258 196 G HA2 -0.184 3.780 3.960 0.008 0.000 0.233 196 G HA3 -0.184 3.780 3.960 0.008 0.000 0.233 196 G C 0.476 175.403 174.900 0.046 0.000 1.006 196 G CA -0.035 45.052 45.100 -0.021 0.000 0.620 196 G HN 1.141 nan 8.290 nan 0.000 0.511 197 G N 1.142 109.991 108.800 0.082 0.000 2.699 197 G HA2 0.510 4.475 3.960 0.008 0.000 0.246 197 G HA3 0.510 4.475 3.960 0.008 0.000 0.246 197 G C -1.929 173.036 174.900 0.107 0.000 1.219 197 G CA 0.083 45.242 45.100 0.099 0.000 0.866 197 G HN 0.409 nan 8.290 nan 0.000 0.572 198 P HA 0.356 nan 4.420 nan 0.000 0.286 198 P C -0.692 176.645 177.300 0.062 0.000 1.261 198 P CA -0.566 62.612 63.100 0.131 0.000 0.821 198 P CB 1.742 33.608 31.700 0.276 0.000 1.013 199 V N 3.296 123.224 119.914 0.023 0.000 2.326 199 V HA 0.223 4.347 4.120 0.008 0.000 0.281 199 V C 0.109 176.205 176.094 0.004 0.000 1.015 199 V CA -0.659 61.615 62.300 -0.045 0.000 0.823 199 V CB 1.556 33.288 31.823 -0.152 0.000 1.009 199 V HN 0.245 nan 8.190 nan 0.000 0.436 200 V N 4.279 124.198 119.914 0.009 0.000 2.370 200 V HA 0.457 4.581 4.120 0.008 0.000 0.283 200 V C -0.093 175.992 176.094 -0.015 0.000 1.023 200 V CA -0.271 62.020 62.300 -0.016 0.000 0.857 200 V CB 1.451 33.261 31.823 -0.021 0.000 0.985 200 V HN 0.990 nan 8.190 nan 0.000 0.443 201 c N 2.867 121.445 118.600 -0.038 0.000 2.441 201 c HA 0.478 5.053 4.570 0.008 0.000 0.318 201 c C 0.902 174.966 174.090 -0.043 0.000 1.222 201 c CA -0.795 55.510 56.329 -0.041 0.000 1.474 201 c CB 0.876 43.345 42.510 -0.068 0.000 2.125 201 c HN 1.097 nan 8.230 nan 0.000 0.479 202 S N 0.572 116.255 115.700 -0.030 0.000 3.294 202 S HA -0.072 4.402 4.470 0.008 0.000 0.361 202 S C 1.174 175.756 174.600 -0.030 0.000 0.935 202 S CA 1.240 59.425 58.200 -0.024 0.000 1.263 202 S CB -1.862 61.322 63.200 -0.027 0.000 0.891 202 S HN 2.860 nan 8.310 nan 0.000 0.487 203 G N -1.175 107.604 108.800 -0.034 0.000 2.157 203 G HA2 -0.269 3.696 3.960 0.008 0.000 0.248 203 G HA3 -0.269 3.696 3.960 0.008 0.000 0.248 203 G C 0.053 174.901 174.900 -0.086 0.000 0.979 203 G CA 0.592 45.662 45.100 -0.050 0.000 0.650 203 G HN 0.776 nan 8.290 nan 0.000 0.529 210 Q N 1.401 121.215 119.800 0.022 0.000 2.354 210 Q HA 0.464 4.809 4.340 0.008 0.000 0.203 210 Q C 0.729 176.872 176.000 0.239 0.000 0.933 210 Q CA 0.928 56.760 55.803 0.049 0.000 0.901 210 Q CB 1.341 30.027 28.738 -0.086 0.000 1.007 210 Q HN 0.719 nan 8.270 nan 0.000 0.495 211 G N -0.031 108.931 108.800 0.269 0.000 2.694 211 G HA2 0.702 4.667 3.960 0.008 0.000 0.290 211 G HA3 0.702 4.667 3.960 0.008 0.000 0.290 211 G C -1.314 173.691 174.900 0.176 0.000 1.386 211 G CA -0.550 44.772 45.100 0.370 0.000 0.872 211 G HN 0.029 nan 8.290 nan 0.000 0.475 212 I N 0.521 121.198 120.570 0.178 0.000 2.571 212 I HA 0.216 4.390 4.170 0.008 0.000 0.289 212 I C -0.227 176.034 176.117 0.240 0.000 1.115 212 I CA -1.030 60.363 61.300 0.155 0.000 1.045 212 I CB 2.490 40.540 38.000 0.084 0.000 1.238 212 I HN 0.168 nan 8.210 nan 0.000 0.424 213 V N 4.859 124.928 119.914 0.258 0.000 2.458 213 V HA -0.015 4.110 4.120 0.008 0.000 0.287 213 V C 0.841 177.020 176.094 0.141 0.000 1.009 213 V CA 0.828 63.296 62.300 0.280 0.000 1.091 213 V CB 0.716 32.683 31.823 0.240 0.000 0.960 213 V HN 0.980 nan 8.190 nan 0.000 0.476 214 S N 5.211 120.920 115.700 0.015 0.000 3.334 214 S HA 0.359 4.833 4.470 0.008 0.000 0.224 214 S C -0.053 174.701 174.600 0.257 0.000 0.959 214 S CA 0.071 58.378 58.200 0.178 0.000 0.815 214 S CB 0.594 63.886 63.200 0.153 0.000 0.861 214 S HN 0.884 nan 8.310 nan 0.000 0.596 215 W N -0.076 121.100 121.300 -0.206 0.000 2.937 215 W HA 0.613 5.280 4.660 0.012 0.000 0.360 215 W C -0.577 175.768 176.519 -0.289 0.000 1.215 215 W CA -0.459 56.761 57.345 -0.209 0.000 1.183 215 W CB 0.298 29.629 29.460 -0.215 0.000 1.458 215 W HN 0.655 nan 8.180 nan 0.000 0.574 216 G N 0.247 109.043 108.800 -0.006 0.000 2.356 216 G HA2 0.431 4.395 3.960 0.008 0.000 0.294 216 G HA3 0.431 4.395 3.960 0.008 0.000 0.294 216 G C -2.030 172.976 174.900 0.176 0.000 1.423 216 G CA -0.077 44.923 45.100 -0.166 0.000 0.806 216 G HN 0.749 nan 8.290 nan 0.000 0.527 220 c N 1.074 119.706 118.600 0.055 0.000 2.987 220 c HA 0.788 5.362 4.570 0.008 0.000 0.262 220 c C -0.355 173.761 174.090 0.042 0.000 1.531 220 c CA -0.584 55.773 56.329 0.047 0.000 1.571 220 c CB -1.259 41.272 42.510 0.036 0.000 2.381 220 c HN 0.573 nan 8.230 nan 0.000 0.519 221 Q N 0.350 120.175 119.800 0.042 0.000 2.837 221 Q HA 0.111 4.456 4.340 0.008 0.000 0.239 221 Q C -1.257 174.756 176.000 0.022 0.000 1.001 221 Q CA -0.303 55.517 55.803 0.029 0.000 0.960 221 Q CB 0.842 29.599 28.738 0.031 0.000 1.923 221 Q HN 0.553 nan 8.270 nan 0.000 0.471 222 K N 1.365 121.772 120.400 0.013 0.000 2.484 222 K HA 0.077 4.402 4.320 0.008 0.000 0.280 222 K C 0.083 176.669 176.600 -0.023 0.000 1.013 222 K CA 0.687 56.977 56.287 0.006 0.000 1.029 222 K CB -0.055 32.447 32.500 0.004 0.000 0.902 222 K HN 0.690 nan 8.250 nan 0.000 0.481 223 N N 1.036 119.716 118.700 -0.034 0.000 2.753 223 N HA -0.186 4.558 4.740 0.008 0.000 0.251 223 N C -1.108 174.298 175.510 -0.174 0.000 1.097 223 N CA 0.817 53.815 53.050 -0.087 0.000 0.786 223 N CB -0.424 38.011 38.487 -0.087 0.000 1.137 223 N HN 0.459 nan 8.380 nan 0.000 0.566 224 K N 0.004 120.331 120.400 -0.122 0.000 2.687 224 K HA 0.309 4.634 4.320 0.008 0.000 0.197 224 K C -2.549 174.055 176.600 0.005 0.000 1.049 224 K CA -1.229 54.967 56.287 -0.153 0.000 1.030 224 K CB 1.879 34.361 32.500 -0.029 0.000 1.261 224 K HN 0.102 nan 8.250 nan 0.000 0.565 225 P HA 0.207 nan 4.420 nan 0.000 0.282 225 P C 0.368 177.690 177.300 0.036 0.000 1.287 225 P CA -0.268 62.867 63.100 0.059 0.000 0.792 225 P CB 0.883 32.610 31.700 0.044 0.000 1.163 226 G N -1.207 107.561 108.800 -0.054 0.000 2.562 226 G HA2 0.518 4.483 3.960 0.008 0.000 0.275 226 G HA3 0.518 4.483 3.960 0.008 0.000 0.275 226 G C -1.107 173.353 174.900 -0.733 0.000 1.196 226 G CA -0.475 44.377 45.100 -0.412 0.000 0.908 226 G HN 0.354 nan 8.290 nan 0.000 0.524 227 V N 0.337 119.464 119.914 -1.311 0.000 2.686 227 V HA 0.470 4.594 4.120 0.008 0.000 0.306 227 V C -1.479 173.816 176.094 -1.330 0.000 1.065 227 V CA -0.676 60.879 62.300 -1.243 0.000 0.894 227 V CB 1.444 32.218 31.823 -1.749 0.000 1.004 227 V HN 0.671 nan 8.190 nan 0.000 0.424 228 Y N 0.552 120.445 120.300 -0.679 0.000 2.477 228 Y HA 0.493 5.044 4.550 0.002 0.000 0.347 228 Y C 0.770 176.435 175.900 -0.393 0.000 0.981 228 Y CA -0.918 56.827 58.100 -0.592 0.000 1.033 228 Y CB 2.012 39.915 38.460 -0.930 0.000 1.245 228 Y HN 0.567 nan 8.280 nan 0.000 0.455 229 T N 2.711 117.271 114.554 0.010 0.000 2.831 229 T HA -0.020 4.335 4.350 0.008 0.000 0.291 229 T C 0.208 175.073 174.700 0.275 0.000 0.981 229 T CA -0.130 62.036 62.100 0.110 0.000 1.174 229 T CB -0.033 68.854 68.868 0.033 0.000 0.929 229 T HN 0.414 nan 8.240 nan 0.000 0.532 230 K N 4.183 124.826 120.400 0.404 0.000 2.127 230 K HA 0.187 4.511 4.320 0.008 0.000 0.261 230 K C 1.088 177.942 176.600 0.423 0.000 1.129 230 K CA -0.308 56.289 56.287 0.516 0.000 0.993 230 K CB -0.308 32.447 32.500 0.426 0.000 1.410 230 K HN 0.400 nan 8.250 nan 0.000 0.380 231 V N 3.133 123.262 119.914 0.358 0.000 2.469 231 V HA -0.355 3.770 4.120 0.008 0.000 0.251 231 V C 2.215 178.473 176.094 0.273 0.000 1.064 231 V CA 1.912 64.401 62.300 0.316 0.000 1.066 231 V CB -1.000 30.941 31.823 0.196 0.000 0.667 231 V HN 1.015 nan 8.190 nan 0.000 0.461 232 c N 0.230 118.925 118.600 0.158 0.000 2.430 232 c HA -0.043 4.532 4.570 0.008 0.000 0.288 232 c C 2.011 176.124 174.090 0.039 0.000 1.448 232 c CA 0.414 56.788 56.329 0.075 0.000 1.784 232 c CB -1.721 40.794 42.510 0.009 0.000 1.776 232 c HN 0.602 nan 8.230 nan 0.000 0.547 233 N N -0.369 118.334 118.700 0.005 0.000 2.398 233 N HA 0.095 4.840 4.740 0.008 0.000 0.188 233 N C 0.542 175.803 175.510 -0.415 0.000 1.122 233 N CA 0.783 53.677 53.050 -0.260 0.000 0.866 233 N CB -0.209 38.008 38.487 -0.451 0.000 0.970 233 N HN 0.755 nan 8.380 nan 0.000 0.462 234 Y N -1.198 119.149 120.300 0.078 0.000 2.432 234 Y HA 0.206 4.760 4.550 0.007 0.000 0.252 234 Y C 1.963 177.997 175.900 0.224 0.000 1.097 234 Y CA -0.270 57.923 58.100 0.155 0.000 1.250 234 Y CB 0.108 38.646 38.460 0.130 0.000 1.245 234 Y HN -0.257 nan 8.280 nan 0.000 0.522 235 V N -0.260 119.802 119.914 0.247 0.000 2.233 235 V HA -0.446 3.678 4.120 0.008 0.000 0.256 235 V C 2.418 178.596 176.094 0.140 0.000 1.069 235 V CA 2.527 64.922 62.300 0.158 0.000 1.054 235 V CB -1.154 30.721 31.823 0.087 0.000 0.664 235 V HN 0.409 nan 8.190 nan 0.000 0.453 236 S N -1.928 113.850 115.700 0.129 0.000 2.370 236 S HA -0.260 4.214 4.470 0.008 0.000 0.226 236 S C 1.480 176.172 174.600 0.153 0.000 1.033 236 S CA 1.959 60.224 58.200 0.107 0.000 1.011 236 S CB -0.450 62.804 63.200 0.089 0.000 0.852 236 S HN 0.698 nan 8.310 nan 0.000 0.457 237 W N 1.926 123.258 121.300 0.054 0.000 2.333 237 W HA -0.103 4.562 4.660 0.008 0.000 0.316 237 W C 1.776 178.307 176.519 0.021 0.000 1.215 237 W CA 1.352 58.741 57.345 0.073 0.000 1.278 237 W CB -0.702 28.886 29.460 0.212 0.000 1.154 237 W HN 0.250 nan 8.180 nan 0.000 0.486 238 I N 0.793 121.498 120.570 0.225 0.000 2.151 238 I HA -0.413 3.761 4.170 0.008 0.000 0.243 238 I C 2.559 178.504 176.117 -0.286 0.000 1.080 238 I CA 1.617 62.868 61.300 -0.083 0.000 1.339 238 I CB -0.618 37.440 38.000 0.097 0.000 1.039 238 I HN -0.076 nan 8.210 nan 0.000 0.409 239 K N 0.022 120.331 120.400 -0.151 0.000 2.057 239 K HA -0.207 4.118 4.320 0.008 0.000 0.206 239 K C 2.118 178.583 176.600 -0.225 0.000 1.050 239 K CA 1.318 57.502 56.287 -0.172 0.000 0.935 239 K CB -0.306 32.146 32.500 -0.081 0.000 0.715 239 K HN 0.240 nan 8.250 nan 0.000 0.439 240 Q N 0.727 120.399 119.800 -0.213 0.000 2.096 240 Q HA -0.045 4.299 4.340 0.008 0.000 0.197 240 Q C 1.810 177.613 176.000 -0.328 0.000 0.964 240 Q CA 1.871 57.544 55.803 -0.216 0.000 0.838 240 Q CB -0.413 28.244 28.738 -0.136 0.000 0.906 240 Q HN 0.225 nan 8.270 nan 0.000 0.444 241 T N 1.115 115.345 114.554 -0.539 0.000 2.635 241 T HA -0.174 4.181 4.350 0.008 0.000 0.267 241 T C 1.789 176.144 174.700 -0.574 0.000 1.040 241 T CA 1.735 63.459 62.100 -0.627 0.000 1.156 241 T CB -0.416 67.843 68.868 -1.015 0.000 0.863 241 T HN 0.279 nan 8.240 nan 0.000 0.430 242 I N 1.327 121.453 120.570 -0.741 0.000 2.248 242 I HA -0.242 3.932 4.170 0.008 0.000 0.248 242 I C 2.835 178.733 176.117 -0.366 0.000 1.107 242 I CA 1.292 62.079 61.300 -0.855 0.000 1.373 242 I CB -0.419 37.015 38.000 -0.944 0.000 1.055 242 I HN 0.233 nan 8.210 nan 0.000 0.418 243 A N 0.138 122.802 122.820 -0.259 0.000 2.014 243 A HA -0.124 4.200 4.320 0.008 0.000 0.218 243 A C 2.328 179.862 177.584 -0.083 0.000 1.163 243 A CA 1.635 53.593 52.037 -0.132 0.000 0.652 243 A CB -0.446 18.485 19.000 -0.114 0.000 0.808 243 A HN 0.510 nan 8.150 nan 0.000 0.449 244 S N -0.777 114.858 115.700 -0.110 0.000 2.548 244 S HA 0.154 4.629 4.470 0.008 0.000 0.215 244 S C 0.641 175.234 174.600 -0.011 0.000 0.976 244 S CA -0.475 57.689 58.200 -0.060 0.000 0.908 244 S CB -0.047 63.108 63.200 -0.075 0.000 0.781 244 S HN 0.493 nan 8.310 nan 0.000 0.519 245 N N 0.000 118.713 118.700 0.022 0.000 1.763 245 N HA 0.000 4.745 4.740 0.008 0.000 0.220 245 N CA 0.000 53.141 53.050 0.152 0.000 0.885 245 N CB 0.000 38.651 38.487 0.273 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667