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 1c9t_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 0.000 176.123 176.117 0.010 0.000 1.063 16 I CA 0.000 61.307 61.300 0.012 0.000 1.566 16 I CB 0.000 37.977 38.000 -0.037 0.000 1.214 17 V N 5.010 124.940 119.914 0.026 0.000 2.479 17 V HA 0.445 4.565 4.120 -0.000 0.000 0.281 17 V C 1.281 177.405 176.094 0.049 0.000 1.031 17 V CA 0.824 63.140 62.300 0.026 0.000 1.038 17 V CB 0.711 32.552 31.823 0.030 0.000 0.981 17 V HN 1.103 nan 8.190 nan 0.000 0.478 18 G N 3.754 112.578 108.800 0.040 0.000 2.385 18 G HA2 0.002 3.962 3.960 -0.000 0.000 0.294 18 G HA3 0.002 3.962 3.960 -0.000 0.000 0.294 18 G C 0.244 175.192 174.900 0.079 0.000 1.070 18 G CA 0.038 45.172 45.100 0.057 0.000 1.172 18 G HN 1.354 nan 8.290 nan 0.000 0.516 19 G N -0.611 108.224 108.800 0.058 0.000 3.140 19 G HA2 0.965 4.925 3.960 -0.000 0.000 0.271 19 G HA3 0.965 4.925 3.960 -0.000 0.000 0.271 19 G C -0.614 174.351 174.900 0.107 0.000 1.370 19 G CA -0.498 44.642 45.100 0.067 0.000 1.014 19 G HN 1.412 nan 8.290 nan 0.000 0.541 20 Y N -1.743 118.553 120.300 -0.006 0.000 2.485 20 Y HA 0.716 5.266 4.550 -0.000 0.000 0.345 20 Y C 0.137 176.020 175.900 -0.029 0.000 0.998 20 Y CA -1.284 56.808 58.100 -0.013 0.000 1.059 20 Y CB 0.993 39.447 38.460 -0.010 0.000 1.234 20 Y HN 0.442 nan 8.280 nan 0.000 0.461 21 T N 2.070 116.663 114.554 0.066 0.000 2.902 21 T HA 0.015 4.365 4.350 -0.000 0.000 0.301 21 T C 0.836 175.527 174.700 -0.014 0.000 1.012 21 T CA -0.262 61.819 62.100 -0.033 0.000 1.151 21 T CB 0.456 69.342 68.868 0.029 0.000 0.946 21 T HN 0.964 nan 8.240 nan 0.000 0.542 22 c N 2.443 120.937 118.600 -0.176 0.000 2.457 22 c HA 0.338 4.908 4.570 -0.000 0.000 0.278 22 c C 1.856 175.955 174.090 0.014 0.000 1.309 22 c CA 0.156 56.420 56.329 -0.108 0.000 1.735 22 c CB -1.759 40.615 42.510 -0.227 0.000 1.992 22 c HN 1.322 nan 8.230 nan 0.000 0.493 23 G N -0.244 108.548 108.800 -0.013 0.000 2.901 23 G HA2 0.274 4.234 3.960 -0.000 0.000 0.654 23 G HA3 0.274 4.234 3.960 -0.000 0.000 0.654 23 G C 0.572 175.475 174.900 0.005 0.000 1.550 23 G CA 0.160 45.268 45.100 0.013 0.000 0.978 23 G HN 1.771 nan 8.290 nan 0.000 0.566 24 A N 0.202 123.030 122.820 0.012 0.000 5.172 24 A HA -0.198 4.122 4.320 -0.000 0.000 0.351 24 A C 1.053 178.636 177.584 -0.002 0.000 1.659 24 A CA 2.915 54.958 52.037 0.010 0.000 0.696 24 A CB -1.173 17.835 19.000 0.013 0.000 1.492 24 A HN 2.833 nan 8.150 nan 0.000 0.407 25 N N -1.989 116.704 118.700 -0.011 0.000 3.321 25 N HA 0.355 5.094 4.740 -0.000 0.000 0.217 25 N C -0.185 175.304 175.510 -0.036 0.000 1.405 25 N CA 0.932 53.963 53.050 -0.032 0.000 0.799 25 N CB 0.647 39.124 38.487 -0.017 0.000 1.619 25 N HN 1.134 nan 8.380 nan 0.000 0.648 26 T N -2.083 112.435 114.554 -0.060 0.000 3.043 26 T HA 0.250 4.600 4.350 -0.000 0.000 0.272 26 T C 0.151 174.789 174.700 -0.104 0.000 0.990 26 T CA 0.038 62.114 62.100 -0.039 0.000 0.897 26 T CB 0.099 68.969 68.868 0.003 0.000 1.111 26 T HN 0.004 nan 8.240 nan 0.000 0.529 27 V N 1.999 121.770 119.914 -0.239 0.000 2.361 27 V HA 0.357 4.477 4.120 -0.000 0.000 0.252 27 V C -2.195 173.563 176.094 -0.559 0.000 0.986 27 V CA -1.592 60.371 62.300 -0.562 0.000 1.033 27 V CB 0.778 32.275 31.823 -0.543 0.000 1.282 27 V HN 0.066 nan 8.190 nan 0.000 0.514 28 P HA -0.117 nan 4.420 nan 0.000 0.219 28 P C 1.314 178.538 177.300 -0.125 0.000 1.150 28 P CA 1.144 64.153 63.100 -0.151 0.000 0.814 28 P CB -0.045 31.649 31.700 -0.010 0.000 0.787 29 Y N -1.301 119.003 120.300 0.007 0.000 2.578 29 Y HA 0.243 4.793 4.550 -0.000 0.000 0.297 29 Y C 0.991 176.900 175.900 0.015 0.000 1.176 29 Y CA -0.871 57.237 58.100 0.015 0.000 1.315 29 Y CB -1.482 36.986 38.460 0.014 0.000 1.031 29 Y HN -0.092 nan 8.280 nan 0.000 0.524 30 Q N 2.395 122.021 119.800 -0.290 0.000 2.327 30 Q HA 0.489 4.829 4.340 -0.000 0.000 0.254 30 Q C -0.618 175.408 176.000 0.043 0.000 0.952 30 Q CA -0.397 55.327 55.803 -0.131 0.000 0.884 30 Q CB 1.510 30.057 28.738 -0.317 0.000 1.224 30 Q HN 0.347 nan 8.270 nan 0.000 0.422 31 V N 0.106 120.095 119.914 0.126 0.000 3.049 31 V HA 0.799 4.918 4.120 -0.000 0.000 0.309 31 V C -1.067 175.150 176.094 0.205 0.000 1.148 31 V CA -0.632 61.753 62.300 0.141 0.000 0.990 31 V CB 2.025 33.880 31.823 0.053 0.000 1.039 31 V HN 0.739 nan 8.190 nan 0.000 0.430 32 S N 3.827 119.589 115.700 0.104 0.000 2.437 32 S HA 0.712 5.182 4.470 -0.000 0.000 0.305 32 S C -0.632 173.868 174.600 -0.165 0.000 1.109 32 S CA -0.720 57.499 58.200 0.032 0.000 1.099 32 S CB 0.686 63.766 63.200 -0.199 0.000 1.004 32 S HN 0.826 nan 8.310 nan 0.000 0.475 33 L N 5.633 126.646 121.223 -0.350 0.000 2.260 33 L HA 0.452 4.792 4.340 -0.000 0.000 0.289 33 L C 0.701 177.329 176.870 -0.403 0.000 1.057 33 L CA -0.609 53.968 54.840 -0.438 0.000 0.811 33 L CB 0.757 42.369 42.059 -0.745 0.000 1.184 33 L HN 0.697 nan 8.230 nan 0.000 0.429 38 G N 0.830 109.523 108.800 -0.178 0.000 2.308 38 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.221 38 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.221 38 G C -0.205 174.749 174.900 0.090 0.000 1.032 38 G CA 0.668 45.756 45.100 -0.020 0.000 0.623 38 G HN 1.892 nan 8.290 nan 0.000 0.506 39 Y N -1.580 118.738 120.300 0.030 0.000 2.689 39 Y HA 0.769 5.318 4.550 -0.001 0.000 0.333 39 Y C -0.291 175.685 175.900 0.127 0.000 1.208 39 Y CA -1.244 56.884 58.100 0.047 0.000 1.055 39 Y CB 0.233 38.700 38.460 0.012 0.000 1.304 39 Y HN 0.439 nan 8.280 nan 0.000 0.455 40 H N 1.615 120.754 119.070 0.116 0.000 2.764 40 H HA 0.311 4.867 4.556 -0.001 0.000 0.341 40 H C -0.166 175.279 175.328 0.195 0.000 1.072 40 H CA 0.560 56.617 56.048 0.014 0.000 1.444 40 H CB 0.561 30.256 29.762 -0.113 0.000 1.458 40 H HN 0.685 nan 8.280 nan 0.000 0.572 41 F N 0.791 120.401 119.950 -0.566 0.000 2.975 41 F HA 0.435 4.962 4.527 -0.000 0.000 0.366 41 F C -0.748 174.832 175.800 -0.367 0.000 1.071 41 F CA -0.565 57.259 58.000 -0.292 0.000 1.102 41 F CB 0.017 38.889 39.000 -0.213 0.000 1.176 41 F HN 0.499 nan 8.300 nan 0.000 0.545 42 c N 0.175 117.971 118.600 -1.340 0.000 3.259 42 c HA 0.802 5.372 4.570 -0.000 0.000 0.344 42 c C 0.499 174.235 174.090 -0.590 0.000 1.401 42 c CA -0.387 55.456 56.329 -0.811 0.000 1.219 42 c CB 1.193 43.186 42.510 -0.862 0.000 1.521 42 c HN 0.693 nan 8.230 nan 0.000 0.455 43 G N -0.691 107.987 108.800 -0.203 0.000 3.175 43 G HA2 0.897 4.856 3.960 -0.000 0.000 0.255 43 G HA3 0.897 4.856 3.960 -0.000 0.000 0.255 43 G C -0.560 174.312 174.900 -0.047 0.000 1.352 43 G CA -0.004 45.105 45.100 0.014 0.000 1.037 43 G HN 1.659 nan 8.290 nan 0.000 0.556 44 G N -1.706 107.115 108.800 0.034 0.000 2.368 44 G HA2 0.519 4.478 3.960 -0.000 0.000 0.293 44 G HA3 0.519 4.478 3.960 -0.000 0.000 0.293 44 G C -1.263 173.695 174.900 0.097 0.000 1.467 44 G CA -0.257 44.864 45.100 0.035 0.000 0.804 44 G HN 0.941 nan 8.290 nan 0.000 0.535 45 S N -0.604 115.164 115.700 0.114 0.000 2.501 45 S HA 0.593 5.063 4.470 -0.000 0.000 0.301 45 S C -0.631 174.056 174.600 0.145 0.000 1.096 45 S CA -0.591 57.712 58.200 0.172 0.000 1.063 45 S CB 1.806 65.093 63.200 0.146 0.000 1.042 45 S HN 0.765 nan 8.310 nan 0.000 0.494 46 L N 3.721 125.047 121.223 0.172 0.000 2.283 46 L HA 0.423 4.762 4.340 -0.000 0.000 0.287 46 L C 0.487 177.430 176.870 0.122 0.000 1.073 46 L CA 0.290 55.213 54.840 0.139 0.000 0.822 46 L CB -0.299 41.839 42.059 0.133 0.000 1.186 46 L HN 0.797 nan 8.230 nan 0.000 0.436 47 I N 4.311 124.951 120.570 0.117 0.000 2.716 47 I HA 0.025 4.194 4.170 -0.000 0.000 0.259 47 I C 0.279 176.447 176.117 0.084 0.000 1.172 47 I CA 0.294 61.644 61.300 0.084 0.000 1.478 47 I CB -0.119 37.928 38.000 0.078 0.000 1.104 47 I HN 0.828 nan 8.210 nan 0.000 0.439 48 N N -1.465 117.307 118.700 0.120 0.000 4.107 48 N HA -0.088 4.652 4.740 -0.000 0.000 0.213 48 N C 0.438 176.020 175.510 0.121 0.000 1.216 48 N CA 0.320 53.434 53.050 0.108 0.000 0.925 48 N CB 0.751 39.298 38.487 0.102 0.000 1.541 48 N HN -0.055 nan 8.380 nan 0.000 0.524 49 S N 1.126 116.878 115.700 0.087 0.000 2.565 49 S HA -0.414 4.056 4.470 -0.000 0.000 0.310 49 S C 1.209 175.837 174.600 0.048 0.000 1.244 49 S CA 2.363 60.602 58.200 0.064 0.000 1.170 49 S CB -0.717 62.515 63.200 0.053 0.000 1.179 49 S HN 0.780 nan 8.310 nan 0.000 0.441 50 Q N -1.113 118.730 119.800 0.071 0.000 2.352 50 Q HA 0.263 4.603 4.340 -0.000 0.000 0.212 50 Q C -0.635 175.264 176.000 -0.167 0.000 0.888 50 Q CA -0.185 55.588 55.803 -0.051 0.000 0.934 50 Q CB 0.479 29.163 28.738 -0.090 0.000 1.093 50 Q HN 0.705 nan 8.270 nan 0.000 0.523 51 W N -0.162 121.135 121.300 -0.005 0.000 2.689 51 W HA 0.541 5.201 4.660 -0.000 0.000 0.340 51 W C -0.918 175.603 176.519 0.003 0.000 1.060 51 W CA -0.638 56.702 57.345 -0.009 0.000 1.218 51 W CB 1.432 30.877 29.460 -0.026 0.000 1.410 51 W HN -0.390 nan 8.180 nan 0.000 0.528 52 V N 3.651 123.719 119.914 0.255 0.000 2.531 52 V HA 0.389 4.509 4.120 -0.000 0.000 0.301 52 V C -0.691 175.510 176.094 0.178 0.000 1.034 52 V CA -1.148 61.249 62.300 0.161 0.000 0.865 52 V CB 1.430 33.299 31.823 0.078 0.000 0.995 52 V HN 0.355 nan 8.190 nan 0.000 0.424 53 V N 4.433 124.434 119.914 0.144 0.000 2.644 53 V HA 0.883 5.003 4.120 -0.000 0.000 0.295 53 V C 0.109 176.255 176.094 0.087 0.000 1.053 53 V CA 0.654 63.033 62.300 0.133 0.000 0.987 53 V CB 1.894 33.788 31.823 0.119 0.000 1.006 53 V HN 1.063 nan 8.190 nan 0.000 0.472 54 S N 3.775 119.515 115.700 0.067 0.000 2.727 54 S HA 0.770 5.240 4.470 -0.000 0.000 0.278 54 S C -0.719 173.850 174.600 -0.051 0.000 1.186 54 S CA -0.092 58.107 58.200 -0.001 0.000 0.836 54 S CB 1.426 64.605 63.200 -0.035 0.000 1.186 54 S HN 1.597 nan 8.310 nan 0.000 0.499 55 A N 1.157 123.893 122.820 -0.140 0.000 2.362 55 A HA 0.656 4.976 4.320 -0.000 0.000 0.276 55 A C 1.315 178.727 177.584 -0.287 0.000 1.153 55 A CA 0.308 52.204 52.037 -0.234 0.000 0.813 55 A CB -0.029 18.727 19.000 -0.406 0.000 1.081 55 A HN 1.434 nan 8.150 nan 0.000 0.507 56 A N 2.013 124.651 122.820 -0.303 0.000 2.032 56 A HA -0.200 4.119 4.320 -0.000 0.000 0.221 56 A C 1.760 179.096 177.584 -0.414 0.000 1.165 56 A CA 1.833 53.633 52.037 -0.394 0.000 0.645 56 A CB -0.936 17.651 19.000 -0.688 0.000 0.807 56 A HN 1.095 nan 8.150 nan 0.000 0.453 57 H N -2.589 116.248 119.070 -0.388 0.000 2.556 57 H HA 0.030 4.586 4.556 -0.001 0.000 0.268 57 H C 1.389 176.743 175.328 0.044 0.000 0.996 57 H CA 1.084 57.050 56.048 -0.137 0.000 1.157 57 H CB -0.590 29.159 29.762 -0.021 0.000 1.355 57 H HN 0.407 nan 8.280 nan 0.000 0.597 58 c N 0.831 119.295 118.600 -0.226 0.000 2.618 58 c HA 0.065 4.635 4.570 -0.000 0.000 0.264 58 c C 0.944 175.137 174.090 0.173 0.000 1.334 58 c CA -0.597 55.717 56.329 -0.026 0.000 1.731 58 c CB -1.886 40.495 42.510 -0.214 0.000 1.852 58 c HN 0.583 nan 8.230 nan 0.000 0.566 59 Y N 3.043 123.353 120.300 0.017 0.000 2.811 59 Y HA 0.186 4.735 4.550 -0.001 0.000 0.334 59 Y C 0.407 176.337 175.900 0.051 0.000 1.247 59 Y CA 1.100 59.225 58.100 0.042 0.000 1.526 59 Y CB 0.112 38.581 38.460 0.015 0.000 1.284 59 Y HN 0.244 nan 8.280 nan 0.000 0.586 60 K N 2.915 122.826 120.400 -0.815 0.000 2.568 60 K HA 0.283 4.602 4.320 -0.000 0.000 0.273 60 K C -1.231 174.916 176.600 -0.756 0.000 0.951 60 K CA -0.850 55.081 56.287 -0.593 0.000 0.854 60 K CB 1.839 34.041 32.500 -0.498 0.000 1.424 60 K HN 0.648 nan 8.250 nan 0.000 0.427 61 S N 0.159 115.619 115.700 -0.400 0.000 2.488 61 S HA 0.386 4.856 4.470 -0.000 0.000 0.278 61 S C 0.676 175.150 174.600 -0.210 0.000 1.259 61 S CA 0.080 58.135 58.200 -0.241 0.000 1.061 61 S CB 0.567 63.716 63.200 -0.085 0.000 0.910 61 S HN 0.917 nan 8.310 nan 0.000 0.491 62 G N 3.423 112.122 108.800 -0.170 0.000 2.415 62 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.283 62 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.283 62 G C -0.200 174.622 174.900 -0.128 0.000 1.014 62 G CA -0.250 44.778 45.100 -0.121 0.000 1.323 62 G HN 0.841 nan 8.290 nan 0.000 0.502 63 I N 0.216 120.715 120.570 -0.119 0.000 2.532 63 I HA 0.334 4.503 4.170 -0.000 0.000 0.292 63 I C 0.739 176.834 176.117 -0.037 0.000 1.014 63 I CA -0.291 60.975 61.300 -0.056 0.000 1.340 63 I CB 1.275 39.266 38.000 -0.014 0.000 1.422 63 I HN 0.331 nan 8.210 nan 0.000 0.528 64 Q N 4.344 124.135 119.800 -0.015 0.000 2.330 64 Q HA 0.458 4.798 4.340 -0.000 0.000 0.269 64 Q C -1.262 174.706 176.000 -0.053 0.000 1.022 64 Q CA -0.764 55.029 55.803 -0.016 0.000 0.796 64 Q CB 2.899 31.652 28.738 0.025 0.000 1.271 64 Q HN 0.396 nan 8.270 nan 0.000 0.450 65 V N 3.088 122.962 119.914 -0.067 0.000 2.432 65 V HA 0.329 4.448 4.120 -0.000 0.000 0.275 65 V C 0.062 176.053 176.094 -0.171 0.000 1.043 65 V CA -0.431 61.806 62.300 -0.105 0.000 0.925 65 V CB 0.863 32.644 31.823 -0.070 0.000 0.985 65 V HN 0.618 nan 8.190 nan 0.000 0.466 66 R N 4.571 124.911 120.500 -0.265 0.000 2.246 66 R HA 0.611 4.951 4.340 -0.000 0.000 0.332 66 R C -1.094 175.081 176.300 -0.208 0.000 0.974 66 R CA -0.567 55.275 56.100 -0.431 0.000 0.837 66 R CB 1.124 30.998 30.300 -0.711 0.000 1.145 66 R HN 0.506 nan 8.270 nan 0.000 0.467 70 E N 0.097 120.375 120.200 0.129 0.000 2.319 70 E HA 0.369 4.718 4.350 -0.000 0.000 0.268 70 E C 0.214 176.999 176.600 0.308 0.000 1.050 70 E CA -0.221 56.285 56.400 0.177 0.000 0.878 70 E CB 2.677 32.448 29.700 0.118 0.000 1.066 70 E HN 0.317 nan 8.360 nan 0.000 0.406 71 D N 0.643 121.190 120.400 0.246 0.000 3.239 71 D HA -0.046 4.594 4.640 -0.000 0.000 0.265 71 D C -0.179 176.314 176.300 0.322 0.000 1.442 71 D CA -0.123 54.011 54.000 0.224 0.000 1.178 71 D CB 0.471 41.337 40.800 0.111 0.000 1.198 71 D HN 0.248 nan 8.370 nan 0.000 0.366 72 N N 0.705 119.507 118.700 0.171 0.000 2.408 72 N HA 0.168 4.908 4.740 -0.000 0.000 0.280 72 N C -0.241 175.239 175.510 -0.051 0.000 1.002 72 N CA -0.367 52.750 53.050 0.111 0.000 0.907 72 N CB 1.403 39.930 38.487 0.066 0.000 1.161 72 N HN 0.226 nan 8.380 nan 0.000 0.488 73 I N 1.331 121.743 120.570 -0.265 0.000 3.731 73 I HA 0.330 4.499 4.170 -0.000 0.000 0.316 73 I C 0.017 176.000 176.117 -0.222 0.000 1.395 73 I CA 0.033 61.056 61.300 -0.463 0.000 1.294 73 I CB -0.711 36.683 38.000 -1.010 0.000 1.238 73 I HN 0.473 nan 8.210 nan 0.000 0.437 74 N N -0.921 117.724 118.700 -0.092 0.000 2.065 74 N HA 0.222 4.962 4.740 -0.000 0.000 0.266 74 N C -0.301 175.216 175.510 0.013 0.000 1.109 74 N CA -0.138 52.896 53.050 -0.026 0.000 0.763 74 N CB 1.003 39.478 38.487 -0.020 0.000 1.660 74 N HN 0.126 nan 8.380 nan 0.000 0.603 75 V N 1.737 121.661 119.914 0.016 0.000 2.630 75 V HA 0.359 4.479 4.120 -0.000 0.000 0.305 75 V C 0.269 176.390 176.094 0.046 0.000 1.046 75 V CA -0.848 61.470 62.300 0.031 0.000 0.934 75 V CB 2.287 34.127 31.823 0.028 0.000 1.003 75 V HN -0.139 nan 8.190 nan 0.000 0.451 76 V N 3.665 123.610 119.914 0.051 0.000 2.266 76 V HA 0.083 4.203 4.120 -0.000 0.000 0.240 76 V C 0.763 176.889 176.094 0.052 0.000 1.225 76 V CA 0.035 62.374 62.300 0.065 0.000 1.237 76 V CB -0.606 31.250 31.823 0.054 0.000 1.343 76 V HN 0.794 nan 8.190 nan 0.000 0.496 77 E N 3.885 124.117 120.200 0.054 0.000 2.148 77 E HA 0.254 4.604 4.350 -0.000 0.000 0.308 77 E C 1.439 178.067 176.600 0.048 0.000 1.278 77 E CA 0.677 57.107 56.400 0.049 0.000 1.368 77 E CB 0.207 29.940 29.700 0.055 0.000 1.229 77 E HN 0.820 nan 8.360 nan 0.000 0.494 78 G N 3.396 112.222 108.800 0.043 0.000 5.059 78 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.336 78 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.336 78 G C 0.490 175.418 174.900 0.047 0.000 1.364 78 G CA 0.037 45.161 45.100 0.039 0.000 1.020 78 G HN 0.490 nan 8.290 nan 0.000 0.807 79 N N 2.901 121.630 118.700 0.048 0.000 2.416 79 N HA 0.438 5.178 4.740 -0.000 0.000 0.265 79 N C -0.608 174.942 175.510 0.068 0.000 1.195 79 N CA 0.558 53.638 53.050 0.051 0.000 0.943 79 N CB 1.478 39.990 38.487 0.042 0.000 1.115 79 N HN 0.536 nan 8.380 nan 0.000 0.481 80 E N 1.738 121.994 120.200 0.093 0.000 2.283 80 E HA 0.234 4.584 4.350 -0.000 0.000 0.258 80 E C -1.391 175.331 176.600 0.203 0.000 0.893 80 E CA -0.398 56.104 56.400 0.169 0.000 0.798 80 E CB 1.046 30.881 29.700 0.225 0.000 1.242 80 E HN 0.327 nan 8.360 nan 0.000 0.414 81 Q N 3.437 123.336 119.800 0.165 0.000 2.414 81 Q HA 0.361 4.700 4.340 -0.000 0.000 0.256 81 Q C -1.180 174.902 176.000 0.136 0.000 0.974 81 Q CA -0.568 55.334 55.803 0.166 0.000 0.723 81 Q CB 1.167 29.943 28.738 0.063 0.000 1.281 81 Q HN 0.372 nan 8.270 nan 0.000 0.470 82 F N 3.170 123.105 119.950 -0.024 0.000 2.361 82 F HA 0.503 5.030 4.527 -0.000 0.000 0.364 82 F C 0.111 175.891 175.800 -0.032 0.000 1.120 82 F CA -0.719 57.262 58.000 -0.031 0.000 1.102 82 F CB 0.618 39.597 39.000 -0.035 0.000 1.183 82 F HN 0.302 nan 8.300 nan 0.000 0.476 83 I N 2.328 122.952 120.570 0.090 0.000 2.509 83 I HA 0.339 4.508 4.170 -0.000 0.000 0.293 83 I C -0.186 175.934 176.117 0.006 0.000 1.020 83 I CA -0.721 60.601 61.300 0.036 0.000 1.088 83 I CB 2.063 40.063 38.000 -0.000 0.000 1.267 83 I HN 0.412 nan 8.210 nan 0.000 0.430 84 S N 3.736 119.434 115.700 -0.004 0.000 2.592 84 S HA 0.546 5.016 4.470 -0.000 0.000 0.271 84 S C 0.127 174.694 174.600 -0.056 0.000 1.326 84 S CA -0.808 57.378 58.200 -0.025 0.000 1.024 84 S CB 1.348 64.534 63.200 -0.024 0.000 0.921 84 S HN 0.705 nan 8.310 nan 0.000 0.527 85 A N 1.367 124.148 122.820 -0.065 0.000 2.260 85 A HA 0.545 4.865 4.320 -0.000 0.000 0.308 85 A C 1.130 178.657 177.584 -0.095 0.000 1.254 85 A CA -0.618 51.364 52.037 -0.093 0.000 0.874 85 A CB 0.726 19.677 19.000 -0.081 0.000 1.153 85 A HN 0.738 nan 8.150 nan 0.000 0.527 86 S N 1.766 117.386 115.700 -0.133 0.000 2.326 86 S HA 0.013 4.483 4.470 -0.000 0.000 0.211 86 S C 0.718 175.266 174.600 -0.087 0.000 1.031 86 S CA 1.297 59.429 58.200 -0.113 0.000 0.985 86 S CB -0.255 62.857 63.200 -0.147 0.000 0.961 86 S HN 0.673 nan 8.310 nan 0.000 0.436 87 K N 1.377 121.701 120.400 -0.127 0.000 2.244 87 K HA 0.505 4.825 4.320 -0.000 0.000 0.260 87 K C -1.202 175.399 176.600 0.003 0.000 0.951 87 K CA -0.083 56.182 56.287 -0.037 0.000 0.826 87 K CB 1.922 34.415 32.500 -0.011 0.000 1.108 87 K HN 0.007 nan 8.250 nan 0.000 0.433 88 S N 2.896 118.665 115.700 0.115 0.000 2.426 88 S HA 0.391 4.861 4.470 -0.000 0.000 0.236 88 S C -0.186 174.590 174.600 0.294 0.000 1.368 88 S CA -0.705 57.617 58.200 0.202 0.000 1.154 88 S CB -0.341 62.982 63.200 0.205 0.000 1.037 88 S HN 0.421 nan 8.310 nan 0.000 0.481 89 I N 2.900 123.640 120.570 0.283 0.000 2.308 89 I HA 0.201 4.371 4.170 -0.000 0.000 0.293 89 I C 0.054 176.373 176.117 0.336 0.000 1.078 89 I CA -0.424 61.048 61.300 0.286 0.000 1.292 89 I CB 0.585 38.760 38.000 0.292 0.000 1.423 89 I HN 0.186 nan 8.210 nan 0.000 0.493 90 V N 6.111 126.160 119.914 0.225 0.000 2.732 90 V HA 0.059 4.178 4.120 -0.000 0.000 0.297 90 V C 0.679 176.891 176.094 0.196 0.000 1.060 90 V CA -0.525 61.874 62.300 0.165 0.000 1.038 90 V CB 1.113 32.926 31.823 -0.017 0.000 1.003 90 V HN 0.591 nan 8.190 nan 0.000 0.481 91 H N 7.652 126.688 119.070 -0.057 0.000 2.964 91 H HA 0.067 4.623 4.556 -0.000 0.000 0.328 91 H C -1.520 173.735 175.328 -0.122 0.000 1.030 91 H CA -1.329 54.505 56.048 -0.358 0.000 1.445 91 H CB 1.588 30.928 29.762 -0.703 0.000 1.449 91 H HN 0.410 nan 8.280 nan 0.000 0.581 92 P HA -0.060 nan 4.420 nan 0.000 0.234 92 P C 0.138 177.452 177.300 0.023 0.000 1.162 92 P CA 0.664 63.699 63.100 -0.109 0.000 0.759 92 P CB 0.446 32.039 31.700 -0.179 0.000 0.813 93 S N -2.566 113.281 115.700 0.245 0.000 2.893 93 S HA 0.074 4.543 4.470 -0.000 0.000 0.258 93 S C 0.116 174.789 174.600 0.122 0.000 1.034 93 S CA -0.568 57.738 58.200 0.176 0.000 1.167 93 S CB -0.484 62.839 63.200 0.206 0.000 1.137 93 S HN 0.214 nan 8.310 nan 0.000 0.650 94 Y N 3.868 124.203 120.300 0.058 0.000 2.721 94 Y HA 0.144 4.694 4.550 -0.001 0.000 0.329 94 Y C 0.201 176.083 175.900 -0.030 0.000 1.211 94 Y CA 0.276 58.357 58.100 -0.031 0.000 1.512 94 Y CB 0.291 38.732 38.460 -0.032 0.000 1.249 94 Y HN 0.093 nan 8.280 nan 0.000 0.549 95 N N 4.423 122.742 118.700 -0.635 0.000 2.501 95 N HA 0.020 4.760 4.740 -0.000 0.000 0.245 95 N C 0.457 175.419 175.510 -0.914 0.000 0.974 95 N CA 0.286 52.954 53.050 -0.637 0.000 0.941 95 N CB 1.325 39.635 38.487 -0.295 0.000 1.122 95 N HN 0.911 nan 8.380 nan 0.000 0.507 96 S N 3.289 118.399 115.700 -0.984 0.000 2.465 96 S HA -0.140 4.330 4.470 -0.000 0.000 0.241 96 S C 1.059 175.502 174.600 -0.262 0.000 1.000 96 S CA 0.916 58.797 58.200 -0.531 0.000 0.964 96 S CB -0.011 63.053 63.200 -0.227 0.000 0.763 96 S HN 0.546 nan 8.310 nan 0.000 0.512 97 N N 1.762 120.296 118.700 -0.276 0.000 2.319 97 N HA 0.021 4.761 4.740 -0.000 0.000 0.189 97 N C 2.043 177.395 175.510 -0.263 0.000 1.042 97 N CA 1.936 54.855 53.050 -0.217 0.000 0.879 97 N CB -1.075 37.309 38.487 -0.172 0.000 1.052 97 N HN 0.670 nan 8.380 nan 0.000 0.446 98 T N -0.602 113.801 114.554 -0.252 0.000 3.035 98 T HA 0.070 4.419 4.350 -0.000 0.000 0.268 98 T C 0.849 175.354 174.700 -0.324 0.000 1.109 98 T CA 0.268 62.206 62.100 -0.270 0.000 1.119 98 T CB -0.454 68.312 68.868 -0.170 0.000 0.900 98 T HN 0.262 nan 8.240 nan 0.000 0.503 99 L N 0.049 121.128 121.223 -0.240 0.000 3.865 99 L HA -0.162 4.178 4.340 -0.000 0.000 0.408 99 L C 0.093 176.993 176.870 0.050 0.000 1.209 99 L CA 0.091 54.890 54.840 -0.069 0.000 0.940 99 L CB -2.453 39.419 42.059 -0.312 0.000 1.971 99 L HN 0.418 nan 8.230 nan 0.000 0.899 100 N N 1.699 120.403 118.700 0.007 0.000 2.518 100 N HA 0.232 4.972 4.740 -0.000 0.000 0.283 100 N C 0.770 176.333 175.510 0.087 0.000 1.119 100 N CA 0.238 53.321 53.050 0.055 0.000 0.983 100 N CB 0.505 38.995 38.487 0.006 0.000 1.139 100 N HN 0.235 nan 8.380 nan 0.000 0.465 101 N N 1.014 119.757 118.700 0.071 0.000 2.780 101 N HA -0.231 4.509 4.740 -0.000 0.000 0.248 101 N C -1.279 174.153 175.510 -0.129 0.000 1.102 101 N CA 0.516 53.491 53.050 -0.125 0.000 0.697 101 N CB -1.174 37.165 38.487 -0.247 0.000 1.028 101 N HN 0.694 nan 8.380 nan 0.000 0.554 102 D N 1.310 121.699 120.400 -0.017 0.000 2.498 102 D HA 0.400 5.040 4.640 -0.000 0.000 0.229 102 D C -0.028 176.137 176.300 -0.225 0.000 1.188 102 D CA 0.164 54.127 54.000 -0.062 0.000 1.028 102 D CB -0.110 40.761 40.800 0.118 0.000 1.087 102 D HN 0.439 nan 8.370 nan 0.000 0.510 103 I N 3.008 123.377 120.570 -0.336 0.000 2.692 103 I HA 0.377 4.547 4.170 -0.000 0.000 0.293 103 I C -1.788 174.276 176.117 -0.089 0.000 1.200 103 I CA -0.854 60.281 61.300 -0.275 0.000 1.036 103 I CB 1.542 39.219 38.000 -0.539 0.000 1.258 103 I HN 0.256 nan 8.210 nan 0.000 0.421 104 M N 8.010 127.657 119.600 0.078 0.000 2.433 104 M HA 0.547 5.027 4.480 -0.000 0.000 0.290 104 M C -2.328 174.147 176.300 0.290 0.000 1.173 104 M CA -0.646 54.791 55.300 0.228 0.000 0.905 104 M CB 2.367 35.040 32.600 0.122 0.000 1.692 104 M HN 0.519 nan 8.290 nan 0.000 0.462 105 L N 4.839 126.281 121.223 0.366 0.000 2.329 105 L HA 0.628 4.968 4.340 -0.000 0.000 0.279 105 L C -1.008 176.091 176.870 0.381 0.000 1.014 105 L CA -0.736 54.308 54.840 0.340 0.000 0.814 105 L CB 2.079 44.261 42.059 0.204 0.000 1.257 105 L HN 0.700 nan 8.230 nan 0.000 0.424 106 I N 3.166 123.928 120.570 0.320 0.000 2.474 106 I HA 0.353 4.523 4.170 -0.000 0.000 0.294 106 I C -0.302 175.721 176.117 -0.156 0.000 1.005 106 I CA -0.603 60.756 61.300 0.100 0.000 1.113 106 I CB 2.078 40.102 38.000 0.039 0.000 1.289 106 I HN 0.494 nan 8.210 nan 0.000 0.436 107 K N 7.122 127.202 120.400 -0.532 0.000 2.274 107 K HA 0.555 4.875 4.320 -0.000 0.000 0.262 107 K C -1.168 175.132 176.600 -0.500 0.000 0.961 107 K CA -0.601 55.071 56.287 -1.024 0.000 0.833 107 K CB 1.155 32.743 32.500 -1.521 0.000 1.102 107 K HN 0.554 nan 8.250 nan 0.000 0.436 108 L N 5.138 126.120 121.223 -0.403 0.000 2.367 108 L HA 0.137 4.477 4.340 -0.000 0.000 0.275 108 L C 1.652 178.402 176.870 -0.200 0.000 1.129 108 L CA -0.147 54.560 54.840 -0.222 0.000 0.839 108 L CB 0.967 42.936 42.059 -0.150 0.000 1.133 108 L HN 0.810 nan 8.230 nan 0.000 0.453 109 K N 1.646 121.965 120.400 -0.135 0.000 2.089 109 K HA -0.127 4.193 4.320 -0.000 0.000 0.210 109 K C 0.294 176.842 176.600 -0.086 0.000 1.048 109 K CA 1.250 57.476 56.287 -0.102 0.000 0.926 109 K CB 0.212 32.673 32.500 -0.066 0.000 0.714 109 K HN 0.650 nan 8.250 nan 0.000 0.448 110 S N -0.672 114.984 115.700 -0.073 0.000 2.566 110 S HA 0.595 5.065 4.470 -0.000 0.000 0.298 110 S C -1.140 173.428 174.600 -0.054 0.000 1.083 110 S CA -0.792 57.377 58.200 -0.051 0.000 0.978 110 S CB 1.935 65.118 63.200 -0.028 0.000 1.073 110 S HN 0.390 nan 8.310 nan 0.000 0.491 111 A N 1.511 124.309 122.820 -0.038 0.000 2.440 111 A HA 0.664 4.984 4.320 -0.000 0.000 0.251 111 A C 0.528 178.107 177.584 -0.008 0.000 1.089 111 A CA -0.363 51.659 52.037 -0.025 0.000 0.779 111 A CB -0.230 18.766 19.000 -0.006 0.000 1.022 111 A HN 1.064 nan 8.150 nan 0.000 0.492 112 A N 2.371 125.190 122.820 -0.001 0.000 2.407 112 A HA 0.498 4.818 4.320 -0.000 0.000 0.248 112 A C 0.883 178.480 177.584 0.021 0.000 1.082 112 A CA 0.243 52.287 52.037 0.012 0.000 0.785 112 A CB -0.117 18.894 19.000 0.018 0.000 1.020 112 A HN 1.788 nan 8.150 nan 0.000 0.489 113 S N 2.790 118.504 115.700 0.023 0.000 2.494 113 S HA 0.413 4.883 4.470 -0.000 0.000 0.312 113 S C -0.014 174.604 174.600 0.030 0.000 1.121 113 S CA -0.538 57.677 58.200 0.025 0.000 1.068 113 S CB -0.665 62.550 63.200 0.024 0.000 1.141 113 S HN 0.488 nan 8.310 nan 0.000 0.527 114 L N 3.868 125.111 121.223 0.033 0.000 2.467 114 L HA 0.361 4.701 4.340 -0.000 0.000 0.270 114 L C 0.671 177.560 176.870 0.033 0.000 1.205 114 L CA -0.110 54.753 54.840 0.037 0.000 0.828 114 L CB -0.113 41.970 42.059 0.040 0.000 1.101 114 L HN 0.945 nan 8.230 nan 0.000 0.479 115 N N -1.114 117.607 118.700 0.035 0.000 3.321 115 N HA -0.083 4.656 4.740 -0.000 0.000 0.318 115 N C 0.054 175.583 175.510 0.032 0.000 1.340 115 N CA -0.017 53.051 53.050 0.030 0.000 0.824 115 N CB -0.065 38.437 38.487 0.026 0.000 1.780 115 N HN 0.320 nan 8.380 nan 0.000 0.393 116 S N -1.069 114.648 115.700 0.027 0.000 2.447 116 S HA 0.013 4.483 4.470 -0.000 0.000 0.233 116 S C 1.333 175.948 174.600 0.025 0.000 1.006 116 S CA 0.534 58.750 58.200 0.026 0.000 0.957 116 S CB -0.178 63.036 63.200 0.022 0.000 0.773 116 S HN 0.487 nan 8.310 nan 0.000 0.507 117 R N 1.300 121.814 120.500 0.024 0.000 2.033 117 R HA 0.296 4.635 4.340 -0.000 0.000 0.219 117 R C 0.558 176.869 176.300 0.020 0.000 1.223 117 R CA 0.550 56.662 56.100 0.020 0.000 0.971 117 R CB -1.117 29.196 30.300 0.022 0.000 0.855 117 R HN 0.351 nan 8.270 nan 0.000 0.452 118 V N 1.641 121.572 119.914 0.028 0.000 2.432 118 V HA 0.605 4.724 4.120 -0.000 0.000 0.275 118 V C 0.054 176.179 176.094 0.052 0.000 1.043 118 V CA -0.671 61.650 62.300 0.035 0.000 0.925 118 V CB 1.036 32.881 31.823 0.036 0.000 0.985 118 V HN 0.447 nan 8.190 nan 0.000 0.466 119 A N 3.664 126.530 122.820 0.076 0.000 2.539 119 A HA 0.840 5.160 4.320 -0.000 0.000 0.296 119 A C -0.107 177.562 177.584 0.142 0.000 1.073 119 A CA -0.470 51.624 52.037 0.096 0.000 0.700 119 A CB 1.877 20.934 19.000 0.095 0.000 1.296 119 A HN 0.960 nan 8.150 nan 0.000 0.405 120 S N 0.561 116.328 115.700 0.112 0.000 2.601 120 S HA 0.619 5.089 4.470 -0.000 0.000 0.271 120 S C -0.046 174.601 174.600 0.078 0.000 1.305 120 S CA -0.316 57.949 58.200 0.108 0.000 1.022 120 S CB 0.869 64.112 63.200 0.071 0.000 0.940 120 S HN 1.329 nan 8.310 nan 0.000 0.525 121 I N 1.266 121.838 120.570 0.004 0.000 2.577 121 I HA 0.489 4.659 4.170 -0.000 0.000 0.305 121 I C -0.074 175.974 176.117 -0.115 0.000 0.986 121 I CA -0.196 60.988 61.300 -0.192 0.000 1.189 121 I CB 1.763 39.423 38.000 -0.567 0.000 1.355 121 I HN 0.793 nan 8.210 nan 0.000 0.476 122 S N 6.309 121.939 115.700 -0.116 0.000 2.601 122 S HA 0.528 4.997 4.470 -0.000 0.000 0.271 122 S C -0.184 174.377 174.600 -0.064 0.000 1.305 122 S CA -0.654 57.506 58.200 -0.067 0.000 1.022 122 S CB 0.662 63.831 63.200 -0.052 0.000 0.940 122 S HN 0.503 nan 8.310 nan 0.000 0.525 123 L N 3.830 125.033 121.223 -0.034 0.000 2.375 123 L HA 0.398 4.738 4.340 -0.000 0.000 0.271 123 L C -1.785 175.075 176.870 -0.017 0.000 1.107 123 L CA -1.962 52.869 54.840 -0.015 0.000 0.806 123 L CB 0.630 42.689 42.059 -0.000 0.000 1.146 123 L HN 0.399 nan 8.230 nan 0.000 0.447 124 P HA 0.159 nan 4.420 nan 0.000 0.276 124 P C -0.739 176.555 177.300 -0.010 0.000 1.244 124 P CA -0.309 62.781 63.100 -0.016 0.000 0.801 124 P CB 1.233 32.924 31.700 -0.015 0.000 1.006 128 c N 2.424 120.990 118.600 -0.057 0.000 2.676 128 c HA 0.635 5.204 4.570 -0.000 0.000 0.416 128 c C 1.481 175.500 174.090 -0.118 0.000 1.299 128 c CA -0.519 55.756 56.329 -0.089 0.000 2.048 128 c CB -0.869 41.590 42.510 -0.085 0.000 2.713 128 c HN 0.982 nan 8.230 nan 0.000 0.624 129 A N 3.682 126.394 122.820 -0.179 0.000 2.450 129 A HA 0.463 4.783 4.320 -0.000 0.000 0.255 129 A C 0.643 178.117 177.584 -0.182 0.000 1.096 129 A CA 0.036 51.960 52.037 -0.188 0.000 0.778 129 A CB 0.120 18.968 19.000 -0.253 0.000 1.031 129 A HN 0.933 nan 8.150 nan 0.000 0.494 133 G N 0.363 109.135 108.800 -0.047 0.000 2.259 133 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.217 133 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.217 133 G C 0.550 175.426 174.900 -0.039 0.000 1.001 133 G CA 0.484 45.566 45.100 -0.030 0.000 0.627 133 G HN 1.744 nan 8.290 nan 0.000 0.501 134 T N 2.073 116.588 114.554 -0.065 0.000 2.908 134 T HA 0.355 4.705 4.350 -0.000 0.000 0.301 134 T C 0.325 174.988 174.700 -0.061 0.000 1.019 134 T CA 0.620 62.678 62.100 -0.069 0.000 1.152 134 T CB 1.316 70.121 68.868 -0.105 0.000 0.966 134 T HN 0.459 nan 8.240 nan 0.000 0.540 135 Q N 1.749 121.526 119.800 -0.037 0.000 2.279 135 Q HA 0.399 4.739 4.340 -0.000 0.000 0.256 135 Q C -0.943 175.040 176.000 -0.029 0.000 0.937 135 Q CA -0.552 55.239 55.803 -0.021 0.000 0.933 135 Q CB 0.433 29.174 28.738 0.006 0.000 1.189 135 Q HN 0.790 nan 8.270 nan 0.000 0.417 136 c N 2.634 121.214 118.600 -0.034 0.000 2.973 136 c HA 0.653 5.223 4.570 -0.000 0.000 0.329 136 c C -1.029 173.056 174.090 -0.008 0.000 1.327 136 c CA -0.962 55.346 56.329 -0.035 0.000 1.632 136 c CB 1.243 43.712 42.510 -0.069 0.000 2.098 136 c HN 0.803 nan 8.230 nan 0.000 0.469 137 L N 1.985 123.212 121.223 0.006 0.000 2.343 137 L HA 0.688 5.028 4.340 -0.000 0.000 0.278 137 L C -0.810 176.066 176.870 0.010 0.000 0.996 137 L CA -0.119 54.741 54.840 0.033 0.000 0.831 137 L CB 0.361 42.466 42.059 0.076 0.000 1.232 137 L HN 0.576 nan 8.230 nan 0.000 0.413 138 I N 4.024 124.583 120.570 -0.019 0.000 2.437 138 I HA 0.665 4.835 4.170 -0.000 0.000 0.298 138 I C -0.080 176.009 176.117 -0.047 0.000 0.984 138 I CA -0.324 60.962 61.300 -0.023 0.000 1.214 138 I CB 1.852 39.839 38.000 -0.022 0.000 1.365 138 I HN 0.760 nan 8.210 nan 0.000 0.469 139 S N 3.115 118.783 115.700 -0.053 0.000 2.556 139 S HA 0.984 5.454 4.470 -0.000 0.000 0.271 139 S C -0.587 173.912 174.600 -0.168 0.000 1.135 139 S CA -0.673 57.429 58.200 -0.164 0.000 0.858 139 S CB 2.351 65.412 63.200 -0.232 0.000 1.114 139 S HN 1.131 nan 8.310 nan 0.000 0.468 140 G N -0.116 108.513 108.800 -0.284 0.000 2.322 140 G HA2 0.418 4.377 3.960 -0.000 0.000 0.295 140 G HA3 0.418 4.377 3.960 -0.000 0.000 0.295 140 G C -1.468 173.277 174.900 -0.258 0.000 1.369 140 G CA -0.738 44.233 45.100 -0.214 0.000 0.821 140 G HN 0.640 nan 8.290 nan 0.000 0.536 141 W N 1.060 122.339 121.300 -0.036 0.000 2.966 141 W HA 0.386 5.046 4.660 0.000 0.000 0.406 141 W C 1.072 177.607 176.519 0.026 0.000 1.027 141 W CA -0.132 57.150 57.345 -0.105 0.000 1.930 141 W CB 0.968 30.208 29.460 -0.366 0.000 1.144 141 W HN 0.822 nan 8.180 nan 0.000 0.626 142 G N 1.284 110.273 108.800 0.315 0.000 2.653 142 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.265 142 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.265 142 G C 0.127 175.164 174.900 0.228 0.000 1.237 142 G CA -0.331 44.999 45.100 0.384 0.000 0.946 142 G HN -0.034 nan 8.290 nan 0.000 0.522 143 N N -0.966 117.752 118.700 0.030 0.000 2.294 143 N HA -0.032 4.708 4.740 -0.000 0.000 0.248 143 N C 1.645 177.065 175.510 -0.151 0.000 1.242 143 N CA 0.893 53.688 53.050 -0.425 0.000 0.848 143 N CB 0.883 39.024 38.487 -0.577 0.000 1.084 143 N HN 0.472 nan 8.380 nan 0.000 0.457 144 T N -0.163 114.302 114.554 -0.149 0.000 3.034 144 T HA 0.164 4.514 4.350 -0.000 0.000 0.248 144 T C 0.574 175.240 174.700 -0.057 0.000 1.040 144 T CA 0.244 62.306 62.100 -0.064 0.000 1.107 144 T CB 0.119 68.966 68.868 -0.035 0.000 0.932 144 T HN 0.325 nan 8.240 nan 0.000 0.474 145 K N 2.311 122.658 120.400 -0.089 0.000 2.270 145 K HA 0.324 4.644 4.320 -0.000 0.000 0.276 145 K C 1.295 177.867 176.600 -0.046 0.000 1.023 145 K CA 0.115 56.367 56.287 -0.058 0.000 0.955 145 K CB 1.221 33.684 32.500 -0.062 0.000 0.975 145 K HN 0.325 nan 8.250 nan 0.000 0.471 146 S N 0.774 116.463 115.700 -0.018 0.000 2.357 146 S HA -0.056 4.414 4.470 -0.000 0.000 0.221 146 S C 0.642 175.240 174.600 -0.004 0.000 1.031 146 S CA 0.358 58.556 58.200 -0.003 0.000 0.982 146 S CB 0.199 63.405 63.200 0.010 0.000 0.853 146 S HN 0.387 nan 8.310 nan 0.000 0.458 147 S N 1.324 117.021 115.700 -0.006 0.000 2.566 147 S HA 0.725 5.194 4.470 -0.000 0.000 0.324 147 S C 0.094 174.688 174.600 -0.011 0.000 1.081 147 S CA -0.202 57.997 58.200 -0.002 0.000 1.105 147 S CB 0.833 64.036 63.200 0.004 0.000 0.981 147 S HN 1.114 nan 8.310 nan 0.000 0.464 148 G N 2.205 110.998 108.800 -0.013 0.000 2.587 148 G HA2 0.022 3.982 3.960 -0.000 0.000 0.686 148 G HA3 0.022 3.982 3.960 -0.000 0.000 0.686 148 G C -0.518 174.349 174.900 -0.055 0.000 1.236 148 G CA -0.686 44.403 45.100 -0.017 0.000 0.820 148 G HN 0.894 nan 8.290 nan 0.000 0.645 149 T N -1.512 113.013 114.554 -0.048 0.000 2.749 149 T HA 0.696 5.046 4.350 -0.000 0.000 0.287 149 T C 0.180 174.804 174.700 -0.126 0.000 0.970 149 T CA 0.089 62.109 62.100 -0.134 0.000 0.980 149 T CB 1.831 70.721 68.868 0.038 0.000 0.924 149 T HN 1.736 nan 8.240 nan 0.000 0.456 150 S N 3.007 118.553 115.700 -0.257 0.000 2.389 150 S HA 0.364 4.833 4.470 -0.000 0.000 0.201 150 S C -1.317 173.185 174.600 -0.163 0.000 1.422 150 S CA -0.751 57.378 58.200 -0.117 0.000 1.216 150 S CB -0.177 62.982 63.200 -0.069 0.000 1.130 150 S HN 0.641 nan 8.310 nan 0.000 0.465 151 Y N 4.709 125.037 120.300 0.047 0.000 2.486 151 Y HA 0.331 4.881 4.550 -0.000 0.000 0.348 151 Y C -1.487 174.446 175.900 0.055 0.000 1.000 151 Y CA -1.706 56.429 58.100 0.059 0.000 1.253 151 Y CB 0.388 38.886 38.460 0.063 0.000 1.140 151 Y HN 0.462 nan 8.280 nan 0.000 0.526 152 P HA 0.037 nan 4.420 nan 0.000 0.269 152 P C -0.369 177.044 177.300 0.188 0.000 1.215 152 P CA -0.021 63.170 63.100 0.151 0.000 0.780 152 P CB 1.536 33.309 31.700 0.121 0.000 0.898 153 D N -0.402 120.087 120.400 0.148 0.000 2.240 153 D HA -0.015 4.625 4.640 -0.000 0.000 0.206 153 D C 0.581 177.028 176.300 0.245 0.000 0.963 153 D CA 0.710 54.784 54.000 0.123 0.000 0.863 153 D CB 0.076 40.921 40.800 0.074 0.000 0.973 153 D HN 0.263 nan 8.370 nan 0.000 0.501 154 V N -0.480 119.582 119.914 0.248 0.000 2.834 154 V HA 0.417 4.537 4.120 -0.000 0.000 0.313 154 V C 0.025 176.179 176.094 0.099 0.000 1.060 154 V CA -1.354 61.095 62.300 0.249 0.000 0.989 154 V CB 1.551 33.434 31.823 0.100 0.000 1.041 154 V HN -0.081 nan 8.190 nan 0.000 0.459 155 L N 3.264 124.369 121.223 -0.196 0.000 2.455 155 L HA 0.395 4.735 4.340 -0.000 0.000 0.272 155 L C 0.168 176.773 176.870 -0.440 0.000 1.174 155 L CA 0.678 55.054 54.840 -0.773 0.000 0.869 155 L CB -0.060 41.505 42.059 -0.823 0.000 1.130 155 L HN 0.726 nan 8.230 nan 0.000 0.474 156 K N 4.210 124.346 120.400 -0.441 0.000 2.203 156 K HA 0.503 4.822 4.320 -0.000 0.000 0.251 156 K C -1.010 175.321 176.600 -0.447 0.000 0.944 156 K CA -0.421 55.653 56.287 -0.355 0.000 0.829 156 K CB 1.675 34.047 32.500 -0.215 0.000 1.125 156 K HN 0.606 nan 8.250 nan 0.000 0.430 157 c N 1.784 119.978 118.600 -0.675 0.000 2.562 157 c HA 0.680 5.250 4.570 -0.000 0.000 0.332 157 c C -0.882 172.878 174.090 -0.550 0.000 1.201 157 c CA -0.794 55.105 56.329 -0.717 0.000 1.803 157 c CB 1.165 43.047 42.510 -1.048 0.000 2.328 157 c HN 0.716 nan 8.230 nan 0.000 0.500 158 L N 3.039 124.160 121.223 -0.169 0.000 2.528 158 L HA 0.470 4.810 4.340 -0.000 0.000 0.267 158 L C -0.966 175.982 176.870 0.130 0.000 0.961 158 L CA -0.230 54.650 54.840 0.065 0.000 0.866 158 L CB 0.941 43.031 42.059 0.052 0.000 1.248 158 L HN 0.500 nan 8.230 nan 0.000 0.404 159 K N 3.838 124.379 120.400 0.234 0.000 2.298 159 K HA 0.837 5.157 4.320 -0.000 0.000 0.280 159 K C -0.515 176.173 176.600 0.147 0.000 1.032 159 K CA -0.112 56.277 56.287 0.170 0.000 0.958 159 K CB 1.485 34.092 32.500 0.178 0.000 0.978 159 K HN 0.748 nan 8.250 nan 0.000 0.472 160 A N 4.319 127.154 122.820 0.025 0.000 2.577 160 A HA 0.559 4.879 4.320 -0.000 0.000 0.297 160 A C -2.812 174.692 177.584 -0.133 0.000 1.060 160 A CA -1.184 50.764 52.037 -0.148 0.000 0.697 160 A CB 1.929 20.776 19.000 -0.255 0.000 1.281 160 A HN 0.431 nan 8.150 nan 0.000 0.402 161 P HA 0.577 nan 4.420 nan 0.000 0.283 161 P C -0.735 176.511 177.300 -0.090 0.000 1.271 161 P CA -0.528 62.519 63.100 -0.087 0.000 0.841 161 P CB 1.114 32.792 31.700 -0.036 0.000 1.122 162 I N 1.575 122.105 120.570 -0.066 0.000 2.337 162 I HA 0.150 4.319 4.170 -0.000 0.000 0.291 162 I C 0.907 177.018 176.117 -0.010 0.000 1.046 162 I CA -0.580 60.696 61.300 -0.039 0.000 1.324 162 I CB 0.252 38.149 38.000 -0.172 0.000 1.409 162 I HN 0.099 nan 8.210 nan 0.000 0.494 163 L N 5.154 126.402 121.223 0.043 0.000 2.475 163 L HA 0.247 4.587 4.340 -0.000 0.000 0.253 163 L C 0.736 177.631 176.870 0.043 0.000 1.198 163 L CA -0.583 54.281 54.840 0.040 0.000 0.814 163 L CB 0.334 42.426 42.059 0.055 0.000 1.134 163 L HN 0.597 nan 8.230 nan 0.000 0.478 164 S N -1.409 114.311 115.700 0.035 0.000 2.528 164 S HA 0.005 4.475 4.470 -0.000 0.000 0.277 164 S C 0.531 175.160 174.600 0.049 0.000 1.297 164 S CA -0.661 57.557 58.200 0.030 0.000 1.052 164 S CB 1.239 64.452 63.200 0.021 0.000 0.917 164 S HN 0.725 nan 8.310 nan 0.000 0.492 165 D N 3.290 123.720 120.400 0.050 0.000 2.244 165 D HA -0.236 4.404 4.640 -0.000 0.000 0.197 165 D C 1.913 178.250 176.300 0.062 0.000 1.006 165 D CA 2.197 56.237 54.000 0.066 0.000 0.888 165 D CB -0.176 40.655 40.800 0.053 0.000 0.912 165 D HN 0.675 nan 8.370 nan 0.000 0.452 166 S N -1.300 114.427 115.700 0.046 0.000 2.345 166 S HA -0.111 4.358 4.470 -0.000 0.000 0.219 166 S C 2.175 176.800 174.600 0.041 0.000 1.031 166 S CA 1.102 59.325 58.200 0.039 0.000 0.984 166 S CB -0.536 62.680 63.200 0.027 0.000 0.874 166 S HN 0.165 nan 8.310 nan 0.000 0.451 167 S N 0.756 116.480 115.700 0.040 0.000 2.423 167 S HA -0.076 4.393 4.470 -0.000 0.000 0.231 167 S C 2.091 176.721 174.600 0.049 0.000 1.014 167 S CA 0.852 59.072 58.200 0.034 0.000 0.965 167 S CB -0.849 62.370 63.200 0.033 0.000 0.785 167 S HN 0.708 nan 8.310 nan 0.000 0.495 168 c N 2.167 120.815 118.600 0.078 0.000 2.496 168 c HA -0.018 4.552 4.570 -0.000 0.000 0.281 168 c C 2.560 176.740 174.090 0.150 0.000 1.250 168 c CA 0.921 57.325 56.329 0.125 0.000 1.717 168 c CB -1.015 41.569 42.510 0.124 0.000 2.082 168 c HN 0.531 nan 8.230 nan 0.000 0.472 169 K N 0.998 121.468 120.400 0.117 0.000 2.103 169 K HA -0.152 4.168 4.320 -0.000 0.000 0.207 169 K C 2.195 178.850 176.600 0.091 0.000 1.048 169 K CA 1.986 58.344 56.287 0.118 0.000 0.930 169 K CB -0.239 32.314 32.500 0.087 0.000 0.716 169 K HN 0.746 nan 8.250 nan 0.000 0.444 170 S N 0.750 116.481 115.700 0.051 0.000 2.382 170 S HA -0.118 4.351 4.470 -0.000 0.000 0.228 170 S C 2.241 176.823 174.600 -0.031 0.000 1.027 170 S CA 0.968 59.177 58.200 0.016 0.000 0.991 170 S CB -0.247 62.957 63.200 0.006 0.000 0.823 170 S HN 0.313 nan 8.310 nan 0.000 0.469 171 A N 0.539 123.316 122.820 -0.072 0.000 1.897 171 A HA 0.195 4.515 4.320 -0.000 0.000 0.215 171 A C 0.585 177.890 177.584 -0.465 0.000 1.181 171 A CA 0.586 52.442 52.037 -0.302 0.000 0.620 171 A CB -0.501 18.267 19.000 -0.386 0.000 0.821 171 A HN 0.653 nan 8.150 nan 0.000 0.443 172 Y N 0.421 120.752 120.300 0.053 0.000 2.787 172 Y HA 0.299 4.849 4.550 -0.000 0.000 0.352 172 Y C -2.445 173.517 175.900 0.104 0.000 1.027 172 Y CA -2.959 55.206 58.100 0.108 0.000 1.219 172 Y CB 0.616 39.178 38.460 0.169 0.000 1.110 172 Y HN 0.148 nan 8.280 nan 0.000 0.614 173 P HA -0.113 nan 4.420 nan 0.000 0.255 173 P C 1.107 178.479 177.300 0.121 0.000 1.161 173 P CA 2.105 65.272 63.100 0.112 0.000 0.768 173 P CB 0.835 32.577 31.700 0.070 0.000 0.746 174 G N 4.229 113.093 108.800 0.107 0.000 2.623 174 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.241 174 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.241 174 G C 1.204 176.169 174.900 0.110 0.000 1.114 174 G CA 0.671 45.825 45.100 0.090 0.000 0.682 174 G HN 0.518 nan 8.290 nan 0.000 0.524 175 Q N -0.097 119.795 119.800 0.154 0.000 2.181 175 Q HA 0.026 4.366 4.340 -0.000 0.000 0.205 175 Q C 1.095 177.236 176.000 0.235 0.000 0.980 175 Q CA 0.851 56.758 55.803 0.173 0.000 0.862 175 Q CB -0.040 28.852 28.738 0.257 0.000 0.905 175 Q HN 0.562 nan 8.270 nan 0.000 0.429 176 I N 2.866 123.583 120.570 0.246 0.000 2.494 176 I HA -0.024 4.146 4.170 -0.000 0.000 0.289 176 I C 1.043 177.249 176.117 0.148 0.000 1.106 176 I CA 0.573 61.998 61.300 0.208 0.000 1.369 176 I CB -0.410 37.693 38.000 0.171 0.000 1.410 176 I HN 0.154 nan 8.210 nan 0.000 0.523 177 T N 2.077 116.719 114.554 0.146 0.000 2.852 177 T HA 0.250 4.600 4.350 -0.000 0.000 0.281 177 T C 1.252 176.010 174.700 0.097 0.000 0.993 177 T CA -0.194 61.968 62.100 0.103 0.000 0.933 177 T CB 0.903 69.827 68.868 0.093 0.000 1.187 177 T HN 0.556 nan 8.240 nan 0.000 0.559 178 S N -0.073 115.667 115.700 0.067 0.000 2.561 178 S HA 0.008 4.478 4.470 -0.000 0.000 0.225 178 S C 1.023 175.659 174.600 0.060 0.000 0.977 178 S CA -0.085 58.146 58.200 0.052 0.000 0.926 178 S CB -0.496 62.714 63.200 0.018 0.000 0.769 178 S HN 0.680 nan 8.310 nan 0.000 0.533 179 N N 0.880 119.633 118.700 0.088 0.000 2.235 179 N HA 0.381 5.121 4.740 -0.000 0.000 0.209 179 N C -0.395 175.238 175.510 0.205 0.000 1.122 179 N CA 0.228 53.358 53.050 0.134 0.000 0.845 179 N CB 0.242 38.830 38.487 0.167 0.000 1.004 179 N HN 0.511 nan 8.380 nan 0.000 0.499 180 M N 0.351 120.058 119.600 0.179 0.000 2.591 180 M HA 0.483 4.963 4.480 -0.000 0.000 0.306 180 M C -1.301 175.125 176.300 0.210 0.000 1.190 180 M CA -1.064 54.322 55.300 0.145 0.000 0.889 180 M CB 2.592 35.267 32.600 0.125 0.000 1.728 180 M HN -0.040 nan 8.290 nan 0.000 0.458 181 F N -0.617 119.365 119.950 0.052 0.000 2.608 181 F HA 0.737 5.264 4.527 -0.000 0.000 0.309 181 F C -1.578 174.255 175.800 0.056 0.000 1.103 181 F CA -1.265 56.762 58.000 0.044 0.000 0.954 181 F CB 0.646 39.669 39.000 0.040 0.000 1.267 181 F HN 0.501 nan 8.300 nan 0.000 0.444 182 c N 2.811 121.559 118.600 0.247 0.000 2.401 182 c HA 0.911 5.481 4.570 -0.000 0.000 0.365 182 c C 0.237 174.489 174.090 0.270 0.000 1.250 182 c CA 0.034 56.457 56.329 0.157 0.000 2.131 182 c CB 0.334 42.913 42.510 0.115 0.000 2.445 182 c HN 1.073 nan 8.230 nan 0.000 0.550 183 A N 2.656 125.611 122.820 0.225 0.000 2.530 183 A HA 0.600 4.919 4.320 -0.000 0.000 0.279 183 A C -1.322 176.274 177.584 0.019 0.000 1.109 183 A CA -0.389 51.708 52.037 0.099 0.000 0.763 183 A CB 0.240 19.213 19.000 -0.044 0.000 1.257 183 A HN 0.817 nan 8.150 nan 0.000 0.424 184 Y N 2.829 123.164 120.300 0.059 0.000 2.365 184 Y HA 0.259 4.808 4.550 -0.001 0.000 0.340 184 Y C 1.397 177.318 175.900 0.035 0.000 1.016 184 Y CA -0.416 57.709 58.100 0.041 0.000 1.196 184 Y CB 1.102 39.583 38.460 0.034 0.000 1.167 184 Y HN 0.670 nan 8.280 nan 0.000 0.509 185 L N 1.820 123.136 121.223 0.156 0.000 2.261 185 L HA -0.212 4.128 4.340 -0.000 0.000 0.216 185 L C 2.341 179.262 176.870 0.085 0.000 1.114 185 L CA 1.416 56.310 54.840 0.090 0.000 0.777 185 L CB -0.093 42.002 42.059 0.060 0.000 0.910 185 L HN 0.763 nan 8.230 nan 0.000 0.440 186 E N 0.387 120.655 120.200 0.113 0.000 2.107 186 E HA -0.032 4.318 4.350 -0.000 0.000 0.191 186 E C 0.655 177.299 176.600 0.073 0.000 0.982 186 E CA 0.663 57.106 56.400 0.071 0.000 0.809 186 E CB 0.246 29.974 29.700 0.047 0.000 0.756 186 E HN 0.373 nan 8.360 nan 0.000 0.459 187 G N 1.387 110.260 108.800 0.122 0.000 3.434 187 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.686 187 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.686 187 G C -1.078 173.884 174.900 0.103 0.000 1.099 187 G CA -0.237 44.928 45.100 0.110 0.000 0.931 187 G HN 0.230 nan 8.290 nan 0.000 0.520 188 K N 0.540 121.050 120.400 0.183 0.000 6.729 188 K HA -0.011 4.309 4.320 -0.000 0.000 0.698 188 K C -0.375 176.357 176.600 0.220 0.000 2.405 188 K CA 1.666 58.094 56.287 0.235 0.000 1.737 188 K CB -0.072 32.658 32.500 0.383 0.000 1.870 188 K HN 1.171 nan 8.250 nan 0.000 0.294 189 D N 0.047 120.529 120.400 0.136 0.000 2.798 189 D HA 0.189 4.829 4.640 -0.000 0.000 0.265 189 D C -1.111 175.241 176.300 0.087 0.000 1.223 189 D CA 0.129 54.192 54.000 0.104 0.000 0.743 189 D CB 1.133 41.983 40.800 0.083 0.000 1.276 189 D HN 0.344 nan 8.370 nan 0.000 0.421 190 S N -0.056 115.702 115.700 0.096 0.000 2.617 190 S HA 0.708 5.178 4.470 -0.000 0.000 0.269 190 S C 0.062 174.691 174.600 0.048 0.000 1.292 190 S CA -0.494 57.756 58.200 0.083 0.000 1.010 190 S CB 1.308 64.582 63.200 0.124 0.000 0.944 190 S HN 0.687 nan 8.310 nan 0.000 0.536 191 c N 0.608 119.247 118.600 0.065 0.000 3.291 191 c HA 0.506 5.076 4.570 -0.000 0.000 0.316 191 c C -1.180 172.989 174.090 0.132 0.000 1.391 191 c CA -0.573 55.799 56.329 0.070 0.000 1.394 191 c CB 1.293 43.826 42.510 0.039 0.000 1.744 191 c HN 1.015 nan 8.230 nan 0.000 0.461 192 Q N 1.215 121.107 119.800 0.154 0.000 2.687 192 Q HA 0.361 4.701 4.340 -0.000 0.000 0.341 192 Q C 0.999 177.232 176.000 0.389 0.000 1.074 192 Q CA 2.116 58.065 55.803 0.244 0.000 1.115 192 Q CB -0.242 28.645 28.738 0.248 0.000 0.996 192 Q HN 1.466 nan 8.270 nan 0.000 0.397 193 G N 2.589 111.590 108.800 0.335 0.000 2.255 193 G HA2 -0.183 3.776 3.960 -0.000 0.000 0.196 193 G HA3 -0.183 3.776 3.960 -0.000 0.000 0.196 193 G C 0.414 175.523 174.900 0.349 0.000 0.998 193 G CA 0.018 45.353 45.100 0.391 0.000 0.656 193 G HN 0.583 nan 8.290 nan 0.000 0.490 194 D N 0.939 121.485 120.400 0.243 0.000 2.360 194 D HA 0.248 4.888 4.640 -0.000 0.000 0.210 194 D C 1.333 177.705 176.300 0.119 0.000 1.047 194 D CA 0.501 54.611 54.000 0.183 0.000 0.854 194 D CB 0.333 41.215 40.800 0.138 0.000 0.936 194 D HN 0.294 nan 8.370 nan 0.000 0.514 195 S N -0.557 115.206 115.700 0.104 0.000 2.561 195 S HA 0.233 4.702 4.470 -0.000 0.000 0.294 195 S C 1.585 176.153 174.600 -0.054 0.000 1.294 195 S CA 1.033 59.263 58.200 0.050 0.000 1.055 195 S CB 0.699 63.951 63.200 0.087 0.000 0.819 195 S HN 0.495 nan 8.310 nan 0.000 0.503 196 G N 2.241 110.999 108.800 -0.070 0.000 2.245 196 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.264 196 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.264 196 G C 0.517 175.419 174.900 0.003 0.000 0.985 196 G CA 0.269 45.322 45.100 -0.078 0.000 0.625 196 G HN 1.172 nan 8.290 nan 0.000 0.536 197 G N 0.967 109.794 108.800 0.045 0.000 2.699 197 G HA2 0.497 4.457 3.960 -0.000 0.000 0.246 197 G HA3 0.497 4.457 3.960 -0.000 0.000 0.246 197 G C -1.592 173.371 174.900 0.105 0.000 1.219 197 G CA 0.049 45.197 45.100 0.080 0.000 0.866 197 G HN 0.413 nan 8.290 nan 0.000 0.572 198 P HA 0.305 nan 4.420 nan 0.000 0.281 198 P C -0.824 176.533 177.300 0.094 0.000 1.249 198 P CA -0.407 62.774 63.100 0.135 0.000 0.810 198 P CB 1.924 33.782 31.700 0.263 0.000 1.008 199 V N 3.393 123.339 119.914 0.053 0.000 2.380 199 V HA 0.129 4.249 4.120 -0.000 0.000 0.272 199 V C 0.097 176.190 176.094 -0.002 0.000 1.011 199 V CA -0.600 61.693 62.300 -0.012 0.000 0.826 199 V CB 1.649 33.426 31.823 -0.077 0.000 1.040 199 V HN 0.260 nan 8.190 nan 0.000 0.441 200 V N 3.631 123.538 119.914 -0.012 0.000 2.439 200 V HA 0.448 4.567 4.120 -0.000 0.000 0.282 200 V C -0.009 176.060 176.094 -0.042 0.000 1.039 200 V CA -0.352 61.914 62.300 -0.056 0.000 0.913 200 V CB 1.495 33.261 31.823 -0.095 0.000 0.983 200 V HN 0.895 nan 8.190 nan 0.000 0.460 201 c N 2.835 121.399 118.600 -0.060 0.000 2.381 201 c HA 0.532 5.102 4.570 -0.000 0.000 0.328 201 c C 0.775 174.831 174.090 -0.055 0.000 1.190 201 c CA -0.827 55.467 56.329 -0.059 0.000 1.369 201 c CB 0.248 42.705 42.510 -0.089 0.000 2.029 201 c HN 1.045 nan 8.230 nan 0.000 0.448 202 S N 1.331 117.008 115.700 -0.038 0.000 3.682 202 S HA -0.111 4.358 4.470 -0.000 0.000 0.354 202 S C 1.235 175.812 174.600 -0.038 0.000 1.034 202 S CA 1.510 59.691 58.200 -0.032 0.000 1.084 202 S CB -1.560 61.618 63.200 -0.037 0.000 0.903 202 S HN 2.481 nan 8.310 nan 0.000 0.470 203 G N -0.767 108.007 108.800 -0.043 0.000 2.168 203 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.263 203 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.263 203 G C 0.083 174.923 174.900 -0.100 0.000 0.977 203 G CA 0.994 46.057 45.100 -0.062 0.000 0.659 203 G HN 0.598 nan 8.290 nan 0.000 0.533 210 Q N 2.275 122.088 119.800 0.022 0.000 2.297 210 Q HA 0.519 4.859 4.340 -0.000 0.000 0.203 210 Q C 0.629 176.790 176.000 0.267 0.000 0.931 210 Q CA 0.979 56.821 55.803 0.066 0.000 0.885 210 Q CB 1.318 30.025 28.738 -0.052 0.000 0.991 210 Q HN 0.783 nan 8.270 nan 0.000 0.498 211 G N -0.085 108.891 108.800 0.293 0.000 2.677 211 G HA2 0.609 4.569 3.960 -0.000 0.000 0.291 211 G HA3 0.609 4.569 3.960 -0.000 0.000 0.291 211 G C -1.411 173.595 174.900 0.177 0.000 1.435 211 G CA -0.686 44.619 45.100 0.342 0.000 0.826 211 G HN 0.010 nan 8.290 nan 0.000 0.491 212 I N 0.801 121.464 120.570 0.155 0.000 2.404 212 I HA 0.281 4.451 4.170 -0.000 0.000 0.293 212 I C 0.230 176.462 176.117 0.191 0.000 0.992 212 I CA -1.133 60.250 61.300 0.138 0.000 1.149 212 I CB 2.171 40.211 38.000 0.067 0.000 1.315 212 I HN 0.127 nan 8.210 nan 0.000 0.446 213 V N 5.406 125.458 119.914 0.231 0.000 2.475 213 V HA -0.064 4.056 4.120 -0.000 0.000 0.292 213 V C 0.813 176.889 176.094 -0.029 0.000 1.003 213 V CA 0.791 63.151 62.300 0.100 0.000 1.120 213 V CB 0.443 32.345 31.823 0.131 0.000 0.937 213 V HN 0.980 nan 8.190 nan 0.000 0.476 214 S N 5.297 120.874 115.700 -0.205 0.000 3.169 214 S HA 0.418 4.888 4.470 -0.000 0.000 0.174 214 S C -0.010 174.645 174.600 0.092 0.000 0.696 214 S CA -0.066 58.172 58.200 0.063 0.000 0.819 214 S CB 0.539 63.794 63.200 0.091 0.000 0.867 214 S HN 0.859 nan 8.310 nan 0.000 0.680 215 W N 0.257 121.385 121.300 -0.287 0.000 3.098 215 W HA 0.713 5.373 4.660 0.000 0.000 0.367 215 W C -0.204 176.119 176.519 -0.326 0.000 1.163 215 W CA -0.417 56.766 57.345 -0.270 0.000 1.113 215 W CB 0.302 29.610 29.460 -0.253 0.000 1.501 215 W HN 0.732 nan 8.180 nan 0.000 0.598 216 G N 0.118 108.884 108.800 -0.055 0.000 2.320 216 G HA2 0.414 4.373 3.960 -0.000 0.000 0.296 216 G HA3 0.414 4.373 3.960 -0.000 0.000 0.296 216 G C -1.747 173.248 174.900 0.159 0.000 1.306 216 G CA -0.671 44.306 45.100 -0.206 0.000 0.836 216 G HN 0.553 nan 8.290 nan 0.000 0.517 220 c N 0.202 118.830 118.600 0.048 0.000 3.246 220 c HA 0.815 5.385 4.570 -0.000 0.000 0.204 220 c C -0.281 173.836 174.090 0.045 0.000 1.879 220 c CA -0.312 56.042 56.329 0.041 0.000 1.318 220 c CB -0.409 42.120 42.510 0.031 0.000 2.288 220 c HN 0.675 nan 8.230 nan 0.000 0.530 221 Q N 0.892 120.724 119.800 0.054 0.000 2.927 221 Q HA 0.155 4.495 4.340 -0.000 0.000 0.217 221 Q C -0.835 175.187 176.000 0.038 0.000 1.015 221 Q CA -0.203 55.626 55.803 0.042 0.000 1.037 221 Q CB 0.794 29.558 28.738 0.042 0.000 2.023 221 Q HN 0.496 nan 8.270 nan 0.000 0.513 222 K N 1.965 122.382 120.400 0.028 0.000 2.485 222 K HA 0.081 4.401 4.320 -0.000 0.000 0.277 222 K C -0.225 176.374 176.600 -0.001 0.000 0.990 222 K CA 0.500 56.800 56.287 0.022 0.000 0.994 222 K CB 0.246 32.755 32.500 0.015 0.000 0.906 222 K HN 0.705 nan 8.250 nan 0.000 0.488 223 N N 1.705 120.402 118.700 -0.005 0.000 2.713 223 N HA -0.164 4.576 4.740 -0.000 0.000 0.251 223 N C -1.293 174.146 175.510 -0.117 0.000 1.117 223 N CA 1.147 54.169 53.050 -0.047 0.000 0.770 223 N CB -0.478 37.976 38.487 -0.055 0.000 1.137 223 N HN 0.539 nan 8.380 nan 0.000 0.566 224 K N -0.350 120.012 120.400 -0.063 0.000 2.753 224 K HA 0.374 4.693 4.320 -0.000 0.000 0.185 224 K C -2.606 174.052 176.600 0.098 0.000 1.071 224 K CA -1.330 54.920 56.287 -0.060 0.000 0.999 224 K CB 1.834 34.338 32.500 0.006 0.000 1.244 224 K HN 0.052 nan 8.250 nan 0.000 0.594 225 P HA 0.092 nan 4.420 nan 0.000 0.274 225 P C 0.460 177.792 177.300 0.054 0.000 1.237 225 P CA -0.289 62.872 63.100 0.101 0.000 0.793 225 P CB 0.717 32.473 31.700 0.095 0.000 0.977 226 G N 0.555 109.345 108.800 -0.017 0.000 2.441 226 G HA2 0.369 4.329 3.960 -0.000 0.000 0.243 226 G HA3 0.369 4.329 3.960 -0.000 0.000 0.243 226 G C -0.540 174.076 174.900 -0.473 0.000 1.281 226 G CA -0.236 44.709 45.100 -0.257 0.000 0.854 226 G HN 0.342 nan 8.290 nan 0.000 0.560 227 V N 2.267 121.604 119.914 -0.961 0.000 2.532 227 V HA 0.522 4.642 4.120 -0.000 0.000 0.295 227 V C -0.676 174.719 176.094 -1.165 0.000 1.041 227 V CA -0.443 61.226 62.300 -1.053 0.000 0.926 227 V CB 0.914 31.672 31.823 -1.776 0.000 0.992 227 V HN 0.663 nan 8.190 nan 0.000 0.457 228 Y N 0.344 120.209 120.300 -0.726 0.000 2.576 228 Y HA 0.474 5.024 4.550 -0.001 0.000 0.346 228 Y C 0.566 176.133 175.900 -0.555 0.000 1.018 228 Y CA -0.973 56.704 58.100 -0.705 0.000 1.050 228 Y CB 1.932 39.742 38.460 -1.084 0.000 1.280 228 Y HN 0.497 nan 8.280 nan 0.000 0.474 229 T N 1.924 116.424 114.554 -0.090 0.000 2.814 229 T HA 0.118 4.468 4.350 -0.000 0.000 0.297 229 T C -0.072 174.778 174.700 0.249 0.000 0.956 229 T CA -0.664 61.487 62.100 0.085 0.000 1.123 229 T CB 0.247 69.161 68.868 0.076 0.000 0.902 229 T HN 0.340 nan 8.240 nan 0.000 0.528 230 K N 3.617 124.250 120.400 0.387 0.000 2.167 230 K HA 0.150 4.470 4.320 -0.000 0.000 0.275 230 K C 1.042 177.884 176.600 0.403 0.000 1.103 230 K CA -0.272 56.295 56.287 0.466 0.000 0.963 230 K CB -0.118 32.578 32.500 0.327 0.000 1.243 230 K HN 0.394 nan 8.250 nan 0.000 0.407 231 V N 3.172 123.306 119.914 0.367 0.000 2.594 231 V HA -0.330 3.789 4.120 -0.000 0.000 0.253 231 V C 2.309 178.555 176.094 0.253 0.000 1.069 231 V CA 1.833 64.335 62.300 0.335 0.000 1.082 231 V CB -0.820 31.134 31.823 0.219 0.000 0.680 231 V HN 0.984 nan 8.190 nan 0.000 0.469 232 c N 0.526 119.213 118.600 0.145 0.000 2.422 232 c HA -0.111 4.458 4.570 -0.000 0.000 0.279 232 c C 2.326 176.425 174.090 0.016 0.000 1.305 232 c CA 0.869 57.234 56.329 0.061 0.000 1.757 232 c CB -1.560 40.955 42.510 0.008 0.000 1.962 232 c HN 0.573 nan 8.230 nan 0.000 0.499 233 N N 0.213 118.878 118.700 -0.059 0.000 2.512 233 N HA 0.024 4.764 4.740 -0.000 0.000 0.183 233 N C 0.819 176.107 175.510 -0.370 0.000 1.073 233 N CA 1.074 53.960 53.050 -0.273 0.000 0.911 233 N CB -0.423 37.770 38.487 -0.491 0.000 0.964 233 N HN 0.780 nan 8.380 nan 0.000 0.447 234 Y N -1.062 119.302 120.300 0.106 0.000 2.467 234 Y HA 0.247 4.796 4.550 -0.000 0.000 0.250 234 Y C 1.847 177.884 175.900 0.229 0.000 1.155 234 Y CA -0.319 57.895 58.100 0.190 0.000 1.249 234 Y CB 0.083 38.665 38.460 0.204 0.000 1.146 234 Y HN -0.211 nan 8.280 nan 0.000 0.524 235 V N -0.499 119.554 119.914 0.231 0.000 2.278 235 V HA -0.358 3.762 4.120 -0.000 0.000 0.251 235 V C 2.142 178.312 176.094 0.127 0.000 1.062 235 V CA 2.463 64.852 62.300 0.148 0.000 1.038 235 V CB -0.878 30.990 31.823 0.075 0.000 0.646 235 V HN 0.395 nan 8.190 nan 0.000 0.447 236 S N -1.291 114.487 115.700 0.130 0.000 2.351 236 S HA -0.299 4.171 4.470 -0.000 0.000 0.220 236 S C 1.486 176.173 174.600 0.144 0.000 1.035 236 S CA 1.979 60.242 58.200 0.105 0.000 1.031 236 S CB -0.666 62.593 63.200 0.100 0.000 0.928 236 S HN 0.756 nan 8.310 nan 0.000 0.433 237 W N 2.572 123.910 121.300 0.064 0.000 2.304 237 W HA -0.211 4.449 4.660 -0.001 0.000 0.315 237 W C 1.788 178.310 176.519 0.005 0.000 1.233 237 W CA 1.469 58.854 57.345 0.067 0.000 1.261 237 W CB -0.705 28.873 29.460 0.197 0.000 1.150 237 W HN 0.230 nan 8.180 nan 0.000 0.494 238 I N 0.622 121.222 120.570 0.051 0.000 2.127 238 I HA -0.394 3.776 4.170 -0.000 0.000 0.241 238 I C 2.504 178.385 176.117 -0.393 0.000 1.075 238 I CA 2.037 63.166 61.300 -0.286 0.000 1.334 238 I CB -0.871 37.109 38.000 -0.034 0.000 1.040 238 I HN -0.034 nan 8.210 nan 0.000 0.405 239 K N 0.166 120.442 120.400 -0.206 0.000 2.063 239 K HA -0.278 4.041 4.320 -0.000 0.000 0.208 239 K C 2.214 178.658 176.600 -0.259 0.000 1.048 239 K CA 1.720 57.881 56.287 -0.209 0.000 0.928 239 K CB -0.211 32.227 32.500 -0.103 0.000 0.713 239 K HN 0.164 nan 8.250 nan 0.000 0.442 240 Q N 0.610 120.270 119.800 -0.233 0.000 2.050 240 Q HA -0.117 4.222 4.340 -0.000 0.000 0.202 240 Q C 1.827 177.626 176.000 -0.335 0.000 0.980 240 Q CA 2.203 57.876 55.803 -0.217 0.000 0.840 240 Q CB -0.430 28.233 28.738 -0.125 0.000 0.898 240 Q HN 0.217 nan 8.270 nan 0.000 0.424 241 T N 0.707 114.922 114.554 -0.565 0.000 2.720 241 T HA -0.146 4.204 4.350 -0.000 0.000 0.268 241 T C 1.751 176.054 174.700 -0.661 0.000 1.037 241 T CA 1.599 63.302 62.100 -0.661 0.000 1.144 241 T CB -0.287 67.924 68.868 -1.095 0.000 0.864 241 T HN 0.270 nan 8.240 nan 0.000 0.444 242 I N 1.227 121.296 120.570 -0.834 0.000 2.252 242 I HA -0.130 4.040 4.170 -0.000 0.000 0.245 242 I C 2.863 178.767 176.117 -0.355 0.000 1.102 242 I CA 1.063 61.807 61.300 -0.928 0.000 1.385 242 I CB -0.412 37.034 38.000 -0.922 0.000 1.064 242 I HN 0.181 nan 8.210 nan 0.000 0.414 243 A N -0.151 122.513 122.820 -0.261 0.000 2.067 243 A HA -0.135 4.184 4.320 -0.000 0.000 0.219 243 A C 2.331 179.874 177.584 -0.068 0.000 1.158 243 A CA 2.001 53.964 52.037 -0.123 0.000 0.661 243 A CB -0.410 18.524 19.000 -0.110 0.000 0.801 243 A HN 0.439 nan 8.150 nan 0.000 0.452 244 S N -0.338 115.311 115.700 -0.085 0.000 2.502 244 S HA 0.125 4.595 4.470 -0.000 0.000 0.215 244 S C 0.722 175.337 174.600 0.025 0.000 1.009 244 S CA -0.443 57.738 58.200 -0.031 0.000 0.908 244 S CB 0.062 63.233 63.200 -0.048 0.000 0.801 244 S HN 0.582 nan 8.310 nan 0.000 0.505 245 N N 0.000 118.744 118.700 0.073 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.176 53.050 0.211 0.000 0.885 245 N CB 0.000 38.692 38.487 0.341 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667