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 3bth_1_E DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLX DATA SEQUENCE XRVASISLPT 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 0.000 176.109 176.117 -0.013 0.000 1.063 16 I CA 0.000 61.296 61.300 -0.006 0.000 1.566 16 I CB 0.000 37.962 38.000 -0.063 0.000 1.214 17 V N 4.316 124.235 119.914 0.008 0.000 2.439 17 V HA 0.676 4.796 4.120 0.000 0.000 0.282 17 V C 1.212 177.314 176.094 0.013 0.000 1.039 17 V CA 0.652 62.954 62.300 0.003 0.000 0.913 17 V CB 1.325 33.155 31.823 0.012 0.000 0.983 17 V HN 1.131 nan 8.190 nan 0.000 0.460 18 G N 3.486 112.288 108.800 0.004 0.000 2.153 18 G HA2 -0.160 3.800 3.960 0.000 0.000 0.252 18 G HA3 -0.160 3.800 3.960 0.000 0.000 0.252 18 G C 0.496 175.415 174.900 0.032 0.000 0.994 18 G CA 0.273 45.378 45.100 0.009 0.000 0.698 18 G HN 1.290 nan 8.290 nan 0.000 0.521 19 G N -0.709 108.102 108.800 0.019 0.000 2.641 19 G HA2 0.858 4.818 3.960 0.000 0.000 0.239 19 G HA3 0.858 4.818 3.960 0.000 0.000 0.239 19 G C -0.311 174.642 174.900 0.087 0.000 1.402 19 G CA -0.345 44.767 45.100 0.020 0.000 1.046 19 G HN 1.306 nan 8.290 nan 0.000 0.565 20 Y N -3.361 116.924 120.300 -0.026 0.000 2.615 20 Y HA 0.663 5.213 4.550 0.000 0.000 0.341 20 Y C -0.198 175.678 175.900 -0.039 0.000 1.089 20 Y CA -1.433 56.650 58.100 -0.027 0.000 1.049 20 Y CB 0.533 38.980 38.460 -0.022 0.000 1.296 20 Y HN 0.402 nan 8.280 nan 0.000 0.470 21 T N 1.638 116.246 114.554 0.090 0.000 2.769 21 T HA 0.080 4.430 4.350 0.000 0.000 0.293 21 T C 0.847 175.577 174.700 0.049 0.000 0.931 21 T CA -0.211 61.892 62.100 0.007 0.000 1.139 21 T CB 0.160 69.056 68.868 0.047 0.000 0.881 21 T HN 0.913 nan 8.240 nan 0.000 0.532 22 c N 2.719 121.254 118.600 -0.109 0.000 2.413 22 c HA 0.325 4.895 4.570 0.000 0.000 0.276 22 c C 1.703 175.813 174.090 0.033 0.000 1.236 22 c CA 0.451 56.746 56.329 -0.057 0.000 1.735 22 c CB -1.641 40.766 42.510 -0.173 0.000 2.031 22 c HN 1.242 nan 8.230 nan 0.000 0.474 23 G N -0.788 108.015 108.800 0.005 0.000 2.885 23 G HA2 0.435 4.395 3.960 0.000 0.000 0.685 23 G HA3 0.435 4.395 3.960 0.000 0.000 0.685 23 G C -0.480 174.423 174.900 0.005 0.000 1.216 23 G CA -0.487 44.626 45.100 0.022 0.000 0.790 23 G HN 1.064 nan 8.290 nan 0.000 0.631 24 A N 2.267 125.099 122.820 0.019 0.000 2.573 24 A HA 0.436 4.756 4.320 0.000 0.000 0.250 24 A C 1.465 179.056 177.584 0.013 0.000 1.049 24 A CA 1.152 53.205 52.037 0.025 0.000 0.767 24 A CB -0.215 18.806 19.000 0.034 0.000 0.965 24 A HN 2.075 nan 8.150 nan 0.000 0.514 25 N N 1.213 119.918 118.700 0.009 0.000 2.721 25 N HA -0.192 4.548 4.740 0.000 0.000 0.249 25 N C 0.842 176.335 175.510 -0.029 0.000 1.072 25 N CA 1.646 54.692 53.050 -0.007 0.000 0.710 25 N CB -1.833 36.663 38.487 0.014 0.000 0.993 25 N HN 1.075 nan 8.380 nan 0.000 0.547 26 T N -4.624 109.902 114.554 -0.047 0.000 3.081 26 T HA 0.243 4.593 4.350 0.000 0.000 0.250 26 T C 0.761 175.406 174.700 -0.093 0.000 1.100 26 T CA 0.246 62.323 62.100 -0.038 0.000 1.038 26 T CB 0.525 69.386 68.868 -0.010 0.000 0.962 26 T HN 0.025 nan 8.240 nan 0.000 0.516 27 V N 3.415 123.204 119.914 -0.207 0.000 2.313 27 V HA 0.314 4.434 4.120 0.000 0.000 0.262 27 V C -1.858 173.922 176.094 -0.525 0.000 1.011 27 V CA -1.639 60.372 62.300 -0.481 0.000 0.858 27 V CB 1.187 32.714 31.823 -0.493 0.000 1.104 27 V HN 0.145 nan 8.190 nan 0.000 0.456 28 P HA -0.123 nan 4.420 nan 0.000 0.225 28 P C 1.013 178.257 177.300 -0.093 0.000 1.148 28 P CA 1.086 64.104 63.100 -0.136 0.000 0.779 28 P CB -0.039 31.660 31.700 -0.002 0.000 0.780 29 Y N -1.684 118.642 120.300 0.045 0.000 2.482 29 Y HA 0.378 4.928 4.550 0.000 0.000 0.270 29 Y C 1.071 177.009 175.900 0.063 0.000 1.152 29 Y CA -1.118 57.014 58.100 0.053 0.000 1.292 29 Y CB -1.288 37.199 38.460 0.044 0.000 1.070 29 Y HN -0.145 nan 8.280 nan 0.000 0.528 30 Q N 2.761 122.418 119.800 -0.237 0.000 2.304 30 Q HA 0.441 4.781 4.340 0.000 0.000 0.260 30 Q C -0.488 175.592 176.000 0.133 0.000 0.965 30 Q CA -0.434 55.338 55.803 -0.052 0.000 0.898 30 Q CB 1.282 29.876 28.738 -0.239 0.000 1.196 30 Q HN 0.349 nan 8.270 nan 0.000 0.402 31 V N 0.704 120.742 119.914 0.207 0.000 3.001 31 V HA 0.845 4.965 4.120 0.000 0.000 0.314 31 V C -0.768 175.498 176.094 0.287 0.000 1.099 31 V CA -0.752 61.679 62.300 0.218 0.000 0.989 31 V CB 2.067 33.959 31.823 0.114 0.000 1.040 31 V HN 0.724 nan 8.190 nan 0.000 0.434 32 S N 2.635 118.411 115.700 0.127 0.000 2.454 32 S HA 0.708 5.178 4.470 0.000 0.000 0.306 32 S C -0.702 173.791 174.600 -0.178 0.000 1.100 32 S CA -0.750 57.456 58.200 0.011 0.000 1.087 32 S CB 0.716 63.753 63.200 -0.273 0.000 1.019 32 S HN 0.794 nan 8.310 nan 0.000 0.480 33 L N 5.348 126.341 121.223 -0.384 0.000 2.264 33 L HA 0.493 4.833 4.340 0.000 0.000 0.289 33 L C 0.619 177.166 176.870 -0.538 0.000 1.044 33 L CA -0.616 53.912 54.840 -0.520 0.000 0.807 33 L CB 0.878 42.420 42.059 -0.861 0.000 1.192 33 L HN 0.674 nan 8.230 nan 0.000 0.425 38 G N 1.098 109.756 108.800 -0.236 0.000 2.213 38 G HA2 -0.149 3.811 3.960 0.000 0.000 0.226 38 G HA3 -0.149 3.811 3.960 0.000 0.000 0.226 38 G C -0.286 174.648 174.900 0.057 0.000 0.992 38 G CA 0.621 45.681 45.100 -0.067 0.000 0.632 38 G HN 1.699 nan 8.290 nan 0.000 0.511 39 Y N -2.425 117.850 120.300 -0.041 0.000 2.687 39 Y HA 0.676 5.227 4.550 0.000 0.000 0.338 39 Y C -0.479 175.439 175.900 0.029 0.000 1.189 39 Y CA -1.306 56.776 58.100 -0.029 0.000 1.097 39 Y CB 0.110 38.550 38.460 -0.034 0.000 1.342 39 Y HN 0.450 nan 8.280 nan 0.000 0.461 40 H N 2.587 121.669 119.070 0.019 0.000 2.975 40 H HA 0.290 4.846 4.556 0.000 0.000 0.303 40 H C -0.018 175.380 175.328 0.117 0.000 1.023 40 H CA 0.472 56.475 56.048 -0.075 0.000 1.473 40 H CB 0.481 30.150 29.762 -0.154 0.000 1.498 40 H HN 0.653 nan 8.280 nan 0.000 0.549 41 F N 1.441 121.036 119.950 -0.591 0.000 2.789 41 F HA 0.434 4.962 4.527 0.000 0.000 0.320 41 F C -0.408 175.182 175.800 -0.349 0.000 1.079 41 F CA -0.744 57.071 58.000 -0.308 0.000 1.205 41 F CB -0.003 38.857 39.000 -0.234 0.000 1.046 41 F HN 0.444 nan 8.300 nan 0.000 0.586 42 c N 0.355 118.212 118.600 -1.238 0.000 3.312 42 c HA 0.765 5.335 4.570 0.000 0.000 0.332 42 c C 0.600 174.385 174.090 -0.508 0.000 1.340 42 c CA -0.539 55.372 56.329 -0.696 0.000 1.265 42 c CB 1.185 43.293 42.510 -0.670 0.000 1.563 42 c HN 0.696 nan 8.230 nan 0.000 0.471 43 G N -0.261 108.484 108.800 -0.092 0.000 2.753 43 G HA2 0.862 4.823 3.960 0.000 0.000 0.285 43 G HA3 0.862 4.823 3.960 0.000 0.000 0.285 43 G C -0.353 174.553 174.900 0.010 0.000 1.344 43 G CA 0.092 45.255 45.100 0.105 0.000 1.050 43 G HN 1.506 nan 8.290 nan 0.000 0.532 44 G N -1.913 106.937 108.800 0.083 0.000 2.506 44 G HA2 0.512 4.472 3.960 0.000 0.000 0.292 44 G HA3 0.512 4.472 3.960 0.000 0.000 0.292 44 G C -1.396 173.584 174.900 0.133 0.000 1.425 44 G CA -0.288 44.855 45.100 0.072 0.000 0.788 44 G HN 0.870 nan 8.290 nan 0.000 0.490 45 S N -0.670 115.117 115.700 0.144 0.000 2.500 45 S HA 0.550 5.021 4.470 0.000 0.000 0.301 45 S C -0.762 173.942 174.600 0.174 0.000 1.092 45 S CA -0.515 57.806 58.200 0.203 0.000 1.030 45 S CB 1.731 65.042 63.200 0.186 0.000 1.031 45 S HN 0.763 nan 8.310 nan 0.000 0.483 46 L N 4.791 126.134 121.223 0.200 0.000 2.315 46 L HA 0.459 4.799 4.340 0.000 0.000 0.283 46 L C 0.406 177.366 176.870 0.151 0.000 1.089 46 L CA 0.215 55.155 54.840 0.168 0.000 0.833 46 L CB 0.025 42.181 42.059 0.162 0.000 1.170 46 L HN 0.799 nan 8.230 nan 0.000 0.442 47 I N 1.585 122.239 120.570 0.139 0.000 4.082 47 I HA 0.420 4.590 4.170 0.000 0.000 0.337 47 I C 0.205 176.383 176.117 0.103 0.000 1.352 47 I CA -0.187 61.172 61.300 0.098 0.000 1.097 47 I CB -0.105 37.938 38.000 0.073 0.000 1.048 47 I HN 0.624 nan 8.210 nan 0.000 0.393 48 N N 0.868 119.657 118.700 0.148 0.000 3.043 48 N HA 0.026 4.766 4.740 0.000 0.000 0.243 48 N C 0.414 176.018 175.510 0.157 0.000 1.347 48 N CA 0.475 53.620 53.050 0.159 0.000 0.896 48 N CB 1.850 40.479 38.487 0.237 0.000 1.501 48 N HN 0.028 nan 8.380 nan 0.000 0.504 49 S N 0.973 116.748 115.700 0.124 0.000 2.469 49 S HA -0.159 4.311 4.470 0.000 0.000 0.238 49 S C 1.147 175.785 174.600 0.063 0.000 0.998 49 S CA 1.223 59.474 58.200 0.086 0.000 0.957 49 S CB -0.030 63.209 63.200 0.065 0.000 0.764 49 S HN 0.681 nan 8.310 nan 0.000 0.514 50 Q N -1.131 118.724 119.800 0.092 0.000 2.149 50 Q HA 0.332 4.673 4.340 0.000 0.000 0.221 50 Q C -1.357 174.492 176.000 -0.253 0.000 0.807 50 Q CA -0.473 55.284 55.803 -0.076 0.000 1.000 50 Q CB 0.669 29.344 28.738 -0.104 0.000 1.157 50 Q HN 0.644 nan 8.270 nan 0.000 0.487 51 W N -0.314 120.991 121.300 0.009 0.000 2.915 51 W HA 0.613 5.273 4.660 0.000 0.000 0.337 51 W C -1.051 175.479 176.519 0.018 0.000 1.102 51 W CA -0.681 56.667 57.345 0.004 0.000 1.224 51 W CB 1.662 31.113 29.460 -0.014 0.000 1.416 51 W HN -0.329 nan 8.180 nan 0.000 0.503 52 V N 3.308 123.382 119.914 0.267 0.000 2.735 52 V HA 0.582 4.702 4.120 0.000 0.000 0.310 52 V C -0.956 175.249 176.094 0.186 0.000 1.061 52 V CA -1.169 61.238 62.300 0.177 0.000 0.913 52 V CB 1.943 33.824 31.823 0.097 0.000 1.005 52 V HN 0.327 nan 8.190 nan 0.000 0.428 53 V N 3.882 123.885 119.914 0.148 0.000 2.513 53 V HA 0.900 5.020 4.120 0.000 0.000 0.299 53 V C -0.094 176.054 176.094 0.090 0.000 1.035 53 V CA 0.485 62.864 62.300 0.131 0.000 0.889 53 V CB 1.956 33.855 31.823 0.126 0.000 0.988 53 V HN 1.054 nan 8.190 nan 0.000 0.440 54 S N 4.260 119.998 115.700 0.062 0.000 2.880 54 S HA 0.884 5.354 4.470 0.000 0.000 0.308 54 S C -0.489 174.086 174.600 -0.043 0.000 1.195 54 S CA -0.007 58.195 58.200 0.003 0.000 0.866 54 S CB 1.529 64.708 63.200 -0.034 0.000 1.254 54 S HN 1.563 nan 8.310 nan 0.000 0.571 55 A N 0.481 123.219 122.820 -0.137 0.000 2.293 55 A HA 0.770 5.090 4.320 0.000 0.000 0.302 55 A C 1.159 178.566 177.584 -0.294 0.000 1.119 55 A CA 0.157 52.055 52.037 -0.232 0.000 0.823 55 A CB 0.408 19.166 19.000 -0.404 0.000 1.097 55 A HN 1.369 nan 8.150 nan 0.000 0.491 56 A N 0.686 123.286 122.820 -0.366 0.000 1.969 56 A HA -0.118 4.202 4.320 0.000 0.000 0.218 56 A C 1.689 179.006 177.584 -0.445 0.000 1.169 56 A CA 1.655 53.376 52.037 -0.526 0.000 0.635 56 A CB -0.955 17.364 19.000 -1.134 0.000 0.810 56 A HN 1.049 nan 8.150 nan 0.000 0.445 57 H N -2.257 116.650 119.070 -0.272 0.000 2.559 57 H HA 0.012 4.568 4.556 0.000 0.000 0.273 57 H C 1.172 176.546 175.328 0.077 0.000 1.000 57 H CA 1.131 57.167 56.048 -0.019 0.000 1.195 57 H CB -0.643 29.177 29.762 0.096 0.000 1.368 57 H HN 0.394 nan 8.280 nan 0.000 0.592 58 c N 1.112 119.582 118.600 -0.216 0.000 2.673 58 c HA 0.080 4.650 4.570 0.000 0.000 0.274 58 c C 0.706 174.889 174.090 0.155 0.000 1.276 58 c CA -0.727 55.617 56.329 0.025 0.000 1.701 58 c CB -2.267 40.175 42.510 -0.113 0.000 1.836 58 c HN 0.525 nan 8.230 nan 0.000 0.596 59 Y N 3.002 123.304 120.300 0.003 0.000 2.620 59 Y HA 0.325 4.875 4.550 0.000 0.000 0.330 59 Y C 0.307 176.211 175.900 0.006 0.000 1.186 59 Y CA 0.868 58.974 58.100 0.011 0.000 1.467 59 Y CB -0.008 38.440 38.460 -0.020 0.000 1.262 59 Y HN 0.257 nan 8.280 nan 0.000 0.550 60 K N 3.216 123.047 120.400 -0.949 0.000 2.568 60 K HA 0.418 4.738 4.320 0.000 0.000 0.273 60 K C -1.180 174.983 176.600 -0.728 0.000 0.951 60 K CA -0.714 55.133 56.287 -0.733 0.000 0.854 60 K CB 1.392 33.517 32.500 -0.624 0.000 1.424 60 K HN 0.688 nan 8.250 nan 0.000 0.427 61 S N 0.458 115.870 115.700 -0.479 0.000 2.632 61 S HA 0.560 5.030 4.470 0.000 0.000 0.271 61 S C 0.728 175.190 174.600 -0.230 0.000 1.260 61 S CA 0.352 58.378 58.200 -0.289 0.000 1.010 61 S CB 1.253 64.362 63.200 -0.153 0.000 0.965 61 S HN 1.137 nan 8.310 nan 0.000 0.534 62 G N 1.057 109.765 108.800 -0.154 0.000 2.246 62 G HA2 -0.213 3.748 3.960 0.000 0.000 0.273 62 G HA3 -0.213 3.748 3.960 0.000 0.000 0.273 62 G C -0.115 174.706 174.900 -0.131 0.000 1.055 62 G CA 0.125 45.148 45.100 -0.129 0.000 0.851 62 G HN 0.834 nan 8.290 nan 0.000 0.500 63 I N 0.107 120.611 120.570 -0.110 0.000 2.496 63 I HA 0.251 4.421 4.170 0.000 0.000 0.285 63 I C 0.726 176.805 176.117 -0.065 0.000 1.080 63 I CA 0.056 61.324 61.300 -0.054 0.000 1.404 63 I CB 1.372 39.364 38.000 -0.013 0.000 1.403 63 I HN 0.312 nan 8.210 nan 0.000 0.539 64 Q N 5.998 125.750 119.800 -0.079 0.000 2.331 64 Q HA 0.455 4.795 4.340 0.000 0.000 0.267 64 Q C -1.555 174.368 176.000 -0.129 0.000 1.006 64 Q CA -0.714 55.027 55.803 -0.103 0.000 0.818 64 Q CB 2.015 30.667 28.738 -0.144 0.000 1.276 64 Q HN 0.490 nan 8.270 nan 0.000 0.450 65 V N 4.851 124.711 119.914 -0.090 0.000 2.432 65 V HA 0.430 4.550 4.120 0.000 0.000 0.275 65 V C -0.128 175.930 176.094 -0.060 0.000 1.043 65 V CA -0.402 61.849 62.300 -0.080 0.000 0.925 65 V CB 1.244 33.044 31.823 -0.037 0.000 0.985 65 V HN 0.732 nan 8.190 nan 0.000 0.466 66 R N 4.919 125.362 120.500 -0.095 0.000 2.310 66 R HA 0.644 4.984 4.340 0.000 0.000 0.324 66 R C -1.280 175.064 176.300 0.074 0.000 0.955 66 R CA -0.615 55.468 56.100 -0.028 0.000 0.830 66 R CB 1.317 31.441 30.300 -0.293 0.000 1.154 66 R HN 0.480 nan 8.270 nan 0.000 0.458 70 E N 0.500 120.809 120.200 0.183 0.000 2.331 70 E HA 0.390 4.740 4.350 0.000 0.000 0.272 70 E C 0.133 176.932 176.600 0.331 0.000 1.036 70 E CA -0.115 56.409 56.400 0.207 0.000 0.864 70 E CB 2.520 32.276 29.700 0.093 0.000 1.035 70 E HN 0.222 nan 8.360 nan 0.000 0.408 71 D N 0.792 121.355 120.400 0.271 0.000 3.163 71 D HA -0.070 4.570 4.640 0.000 0.000 0.228 71 D C -0.159 176.349 176.300 0.347 0.000 1.521 71 D CA -0.078 54.101 54.000 0.297 0.000 1.334 71 D CB 0.246 41.136 40.800 0.150 0.000 1.126 71 D HN 0.247 nan 8.370 nan 0.000 0.304 72 N N 1.258 120.066 118.700 0.179 0.000 2.415 72 N HA 0.095 4.835 4.740 0.000 0.000 0.246 72 N C 1.160 176.678 175.510 0.013 0.000 1.078 72 N CA -0.110 53.012 53.050 0.121 0.000 0.942 72 N CB 0.543 39.076 38.487 0.077 0.000 1.140 72 N HN 0.435 nan 8.380 nan 0.000 0.501 73 I N 0.264 120.749 120.570 -0.142 0.000 3.176 73 I HA 0.015 4.186 4.170 0.000 0.000 0.275 73 I C 0.540 176.560 176.117 -0.161 0.000 1.298 73 I CA 0.506 61.610 61.300 -0.327 0.000 1.445 73 I CB -0.119 37.439 38.000 -0.737 0.000 1.075 73 I HN 0.201 nan 8.210 nan 0.000 0.482 74 N N 1.178 119.837 118.700 -0.069 0.000 2.299 74 N HA 0.148 4.888 4.740 0.000 0.000 0.187 74 N C 0.284 175.798 175.510 0.007 0.000 1.099 74 N CA 0.545 53.579 53.050 -0.027 0.000 0.867 74 N CB 1.537 40.019 38.487 -0.008 0.000 0.974 74 N HN 0.426 nan 8.380 nan 0.000 0.477 75 V N -1.489 118.437 119.914 0.020 0.000 2.841 75 V HA 0.497 4.617 4.120 0.000 0.000 0.310 75 V C -0.379 175.743 176.094 0.047 0.000 1.090 75 V CA -0.837 61.483 62.300 0.033 0.000 0.930 75 V CB 2.258 34.098 31.823 0.028 0.000 1.014 75 V HN -0.266 nan 8.190 nan 0.000 0.425 76 V N 5.185 125.127 119.914 0.047 0.000 2.470 76 V HA 0.322 4.442 4.120 0.000 0.000 0.276 76 V C 1.015 177.116 176.094 0.012 0.000 1.040 76 V CA 0.310 62.630 62.300 0.033 0.000 1.008 76 V CB 0.633 32.458 31.823 0.003 0.000 0.990 76 V HN 1.081 nan 8.190 nan 0.000 0.477 77 E N 3.495 123.703 120.200 0.013 0.000 2.526 77 E HA 0.297 4.647 4.350 0.000 0.000 0.208 77 E C 1.552 178.148 176.600 -0.006 0.000 0.997 77 E CA 0.579 56.985 56.400 0.010 0.000 0.961 77 E CB 0.940 30.657 29.700 0.029 0.000 1.030 77 E HN 1.048 nan 8.360 nan 0.000 0.483 78 G N 0.847 109.629 108.800 -0.030 0.000 2.279 78 G HA2 -0.415 3.545 3.960 0.000 0.000 0.223 78 G HA3 -0.415 3.545 3.960 0.000 0.000 0.223 78 G C 0.960 175.835 174.900 -0.042 0.000 1.015 78 G CA 0.346 45.420 45.100 -0.042 0.000 0.621 78 G HN 0.422 nan 8.290 nan 0.000 0.506 79 N N 0.808 119.498 118.700 -0.018 0.000 2.398 79 N HA 0.459 5.199 4.740 0.000 0.000 0.188 79 N C 0.762 176.269 175.510 -0.006 0.000 1.122 79 N CA 1.479 54.525 53.050 -0.006 0.000 0.866 79 N CB -0.151 38.346 38.487 0.017 0.000 0.970 79 N HN 0.718 nan 8.380 nan 0.000 0.462 80 E N -0.028 120.150 120.200 -0.035 0.000 2.374 80 E HA 0.382 4.732 4.350 0.000 0.000 0.260 80 E C -0.430 176.106 176.600 -0.107 0.000 1.101 80 E CA 0.083 56.465 56.400 -0.031 0.000 0.907 80 E CB 0.692 30.353 29.700 -0.065 0.000 1.014 80 E HN 0.518 nan 8.360 nan 0.000 0.427 81 Q N 1.265 121.071 119.800 0.011 0.000 2.269 81 Q HA 0.329 4.669 4.340 0.000 0.000 0.263 81 Q C -1.370 174.786 176.000 0.259 0.000 0.983 81 Q CA -0.526 55.287 55.803 0.016 0.000 0.777 81 Q CB 1.169 29.930 28.738 0.039 0.000 1.273 81 Q HN 0.344 nan 8.270 nan 0.000 0.440 82 F N 3.410 123.344 119.950 -0.027 0.000 2.404 82 F HA 0.563 5.090 4.527 0.000 0.000 0.354 82 F C 0.095 175.874 175.800 -0.036 0.000 1.122 82 F CA -1.246 56.733 58.000 -0.035 0.000 1.080 82 F CB 0.688 39.664 39.000 -0.038 0.000 1.131 82 F HN 0.347 nan 8.300 nan 0.000 0.471 83 I N 2.077 122.730 120.570 0.138 0.000 2.499 83 I HA 0.263 4.433 4.170 0.000 0.000 0.288 83 I C -0.080 176.038 176.117 0.003 0.000 1.048 83 I CA -0.569 60.761 61.300 0.050 0.000 1.062 83 I CB 2.178 40.190 38.000 0.020 0.000 1.238 83 I HN 0.325 nan 8.210 nan 0.000 0.426 84 S N 3.489 119.182 115.700 -0.012 0.000 2.585 84 S HA 0.518 4.988 4.470 0.000 0.000 0.273 84 S C 0.275 174.839 174.600 -0.061 0.000 1.339 84 S CA -0.655 57.522 58.200 -0.038 0.000 1.028 84 S CB 1.281 64.460 63.200 -0.035 0.000 0.906 84 S HN 0.693 nan 8.310 nan 0.000 0.528 85 A N 1.484 124.264 122.820 -0.068 0.000 2.354 85 A HA 0.487 4.807 4.320 0.000 0.000 0.269 85 A C 1.113 178.645 177.584 -0.085 0.000 1.109 85 A CA -0.394 51.591 52.037 -0.086 0.000 0.800 85 A CB 0.272 19.233 19.000 -0.065 0.000 1.045 85 A HN 0.866 nan 8.150 nan 0.000 0.489 86 S N 1.273 116.901 115.700 -0.120 0.000 2.497 86 S HA 0.242 4.712 4.470 0.000 0.000 0.221 86 S C 0.501 175.058 174.600 -0.073 0.000 1.037 86 S CA 0.239 58.380 58.200 -0.097 0.000 0.920 86 S CB 0.025 63.152 63.200 -0.120 0.000 0.800 86 S HN 0.676 nan 8.310 nan 0.000 0.505 87 K N 0.516 120.860 120.400 -0.093 0.000 2.527 87 K HA 0.623 4.944 4.320 0.000 0.000 0.260 87 K C -1.662 174.956 176.600 0.029 0.000 0.937 87 K CA -0.428 55.848 56.287 -0.018 0.000 0.826 87 K CB 2.322 34.810 32.500 -0.020 0.000 1.359 87 K HN -0.028 nan 8.250 nan 0.000 0.434 88 S N 1.982 117.760 115.700 0.129 0.000 2.756 88 S HA 0.470 4.940 4.470 0.000 0.000 0.303 88 S C -0.707 174.016 174.600 0.204 0.000 1.135 88 S CA -0.655 57.669 58.200 0.207 0.000 1.066 88 S CB 0.409 63.810 63.200 0.336 0.000 1.008 88 S HN 0.394 nan 8.310 nan 0.000 0.482 89 I N 3.341 124.038 120.570 0.213 0.000 2.359 89 I HA 0.340 4.510 4.170 0.000 0.000 0.284 89 I C -0.298 175.956 176.117 0.228 0.000 1.018 89 I CA -0.712 60.705 61.300 0.195 0.000 1.173 89 I CB 1.289 39.416 38.000 0.212 0.000 1.326 89 I HN 0.242 nan 8.210 nan 0.000 0.462 90 V N 5.451 125.434 119.914 0.114 0.000 2.649 90 V HA 0.086 4.206 4.120 0.000 0.000 0.292 90 V C 0.705 176.882 176.094 0.139 0.000 1.055 90 V CA -0.537 61.804 62.300 0.069 0.000 1.023 90 V CB 1.001 32.767 31.823 -0.095 0.000 0.992 90 V HN 0.606 nan 8.190 nan 0.000 0.480 91 H N 7.857 126.908 119.070 -0.032 0.000 3.125 91 H HA 0.013 4.569 4.556 0.000 0.000 0.310 91 H C -1.396 173.886 175.328 -0.076 0.000 0.980 91 H CA -0.967 54.920 56.048 -0.267 0.000 1.422 91 H CB 1.517 30.955 29.762 -0.540 0.000 1.432 91 H HN 0.423 nan 8.280 nan 0.000 0.577 92 P HA -0.103 nan 4.420 nan 0.000 0.221 92 P C 0.573 177.902 177.300 0.048 0.000 1.145 92 P CA 0.936 63.993 63.100 -0.071 0.000 0.795 92 P CB 0.394 32.031 31.700 -0.105 0.000 0.775 93 S N -1.998 113.836 115.700 0.224 0.000 2.575 93 S HA 0.081 4.551 4.470 0.000 0.000 0.237 93 S C 0.270 174.972 174.600 0.170 0.000 0.975 93 S CA -0.624 57.700 58.200 0.206 0.000 0.960 93 S CB -0.835 62.492 63.200 0.212 0.000 0.822 93 S HN 0.120 nan 8.310 nan 0.000 0.472 94 Y N 3.912 124.258 120.300 0.076 0.000 2.620 94 Y HA 0.247 4.797 4.550 0.000 0.000 0.330 94 Y C 0.085 175.979 175.900 -0.012 0.000 1.186 94 Y CA -0.385 57.713 58.100 -0.002 0.000 1.467 94 Y CB 0.232 38.691 38.460 -0.000 0.000 1.262 94 Y HN 0.069 nan 8.280 nan 0.000 0.550 95 N N 3.603 121.887 118.700 -0.694 0.000 2.479 95 N HA 0.081 4.821 4.740 0.000 0.000 0.261 95 N C 0.200 175.140 175.510 -0.951 0.000 0.979 95 N CA 0.228 52.911 53.050 -0.611 0.000 0.930 95 N CB 1.457 39.758 38.487 -0.310 0.000 1.172 95 N HN 0.784 nan 8.380 nan 0.000 0.499 96 S N 1.991 117.203 115.700 -0.812 0.000 2.474 96 S HA -0.113 4.357 4.470 0.000 0.000 0.235 96 S C 1.714 176.133 174.600 -0.301 0.000 0.997 96 S CA 1.268 59.150 58.200 -0.530 0.000 0.949 96 S CB -0.620 62.474 63.200 -0.177 0.000 0.766 96 S HN 0.666 nan 8.310 nan 0.000 0.517 97 N N 2.000 120.533 118.700 -0.278 0.000 2.220 97 N HA -0.026 4.715 4.740 0.000 0.000 0.182 97 N C 2.025 177.385 175.510 -0.251 0.000 1.023 97 N CA 1.546 54.468 53.050 -0.214 0.000 0.856 97 N CB -1.361 37.030 38.487 -0.160 0.000 0.997 97 N HN 0.770 nan 8.380 nan 0.000 0.429 98 T N -2.445 111.955 114.554 -0.257 0.000 3.065 98 T HA 0.292 4.643 4.350 0.000 0.000 0.252 98 T C 0.919 175.446 174.700 -0.288 0.000 1.099 98 T CA 0.674 62.627 62.100 -0.246 0.000 1.063 98 T CB -0.305 68.465 68.868 -0.163 0.000 0.948 98 T HN 0.601 nan 8.240 nan 0.000 0.506 99 L N 0.093 121.139 121.223 -0.295 0.000 4.560 99 L HA -0.178 4.162 4.340 0.000 0.000 0.415 99 L C 0.365 177.232 176.870 -0.006 0.000 1.123 99 L CA 0.273 55.012 54.840 -0.168 0.000 0.991 99 L CB -2.572 39.283 42.059 -0.340 0.000 2.127 99 L HN 0.555 nan 8.230 nan 0.000 0.765 100 N N 1.559 120.217 118.700 -0.069 0.000 2.520 100 N HA 0.082 4.822 4.740 0.000 0.000 0.273 100 N C 0.519 176.054 175.510 0.042 0.000 1.155 100 N CA 0.154 53.209 53.050 0.008 0.000 0.967 100 N CB 0.360 38.831 38.487 -0.026 0.000 1.092 100 N HN 0.293 nan 8.380 nan 0.000 0.457 101 N N 1.713 120.440 118.700 0.045 0.000 2.780 101 N HA -0.184 4.557 4.740 0.000 0.000 0.248 101 N C -1.260 174.232 175.510 -0.029 0.000 1.102 101 N CA 0.536 53.507 53.050 -0.132 0.000 0.697 101 N CB -1.168 37.149 38.487 -0.283 0.000 1.028 101 N HN 0.680 nan 8.380 nan 0.000 0.554 102 D N 1.358 121.807 120.400 0.081 0.000 2.545 102 D HA 0.387 5.027 4.640 0.000 0.000 0.227 102 D C 0.028 176.242 176.300 -0.142 0.000 1.150 102 D CA 0.137 54.182 54.000 0.074 0.000 1.046 102 D CB -0.278 40.667 40.800 0.243 0.000 1.098 102 D HN 0.497 nan 8.370 nan 0.000 0.502 103 I N 1.944 122.365 120.570 -0.249 0.000 2.752 103 I HA 0.446 4.616 4.170 0.000 0.000 0.295 103 I C -1.706 174.378 176.117 -0.054 0.000 1.219 103 I CA -0.879 60.301 61.300 -0.200 0.000 1.030 103 I CB 1.762 39.515 38.000 -0.412 0.000 1.259 103 I HN 0.145 nan 8.210 nan 0.000 0.423 104 M N 7.638 127.275 119.600 0.062 0.000 2.470 104 M HA 0.548 5.028 4.480 0.000 0.000 0.285 104 M C -2.324 174.105 176.300 0.215 0.000 1.213 104 M CA -0.622 54.776 55.300 0.162 0.000 0.901 104 M CB 2.273 34.914 32.600 0.068 0.000 1.718 104 M HN 0.512 nan 8.290 nan 0.000 0.469 105 L N 4.872 126.256 121.223 0.268 0.000 2.329 105 L HA 0.641 4.981 4.340 0.000 0.000 0.279 105 L C -1.122 175.937 176.870 0.316 0.000 1.014 105 L CA -0.725 54.286 54.840 0.284 0.000 0.814 105 L CB 2.092 44.275 42.059 0.206 0.000 1.257 105 L HN 0.675 nan 8.230 nan 0.000 0.424 106 I N 3.144 123.881 120.570 0.278 0.000 2.418 106 I HA 0.325 4.495 4.170 0.000 0.000 0.287 106 I C -0.249 175.802 176.117 -0.109 0.000 1.008 106 I CA -0.597 60.763 61.300 0.100 0.000 1.104 106 I CB 1.984 40.013 38.000 0.048 0.000 1.264 106 I HN 0.520 nan 8.210 nan 0.000 0.438 107 K N 7.110 127.229 120.400 -0.468 0.000 2.201 107 K HA 0.531 4.851 4.320 0.000 0.000 0.278 107 K C -0.850 175.432 176.600 -0.530 0.000 1.027 107 K CA -0.544 55.103 56.287 -1.068 0.000 0.909 107 K CB 0.989 32.682 32.500 -1.345 0.000 1.062 107 K HN 0.571 nan 8.250 nan 0.000 0.465 108 L N 4.624 125.566 121.223 -0.469 0.000 2.371 108 L HA 0.139 4.479 4.340 0.000 0.000 0.272 108 L C 1.513 178.251 176.870 -0.220 0.000 1.124 108 L CA -0.163 54.528 54.840 -0.248 0.000 0.816 108 L CB 0.968 42.929 42.059 -0.164 0.000 1.129 108 L HN 0.808 nan 8.230 nan 0.000 0.448 109 K N 1.092 121.408 120.400 -0.140 0.000 2.152 109 K HA -0.104 4.216 4.320 0.000 0.000 0.206 109 K C 0.390 176.937 176.600 -0.089 0.000 1.048 109 K CA 1.078 57.302 56.287 -0.106 0.000 0.933 109 K CB 0.259 32.718 32.500 -0.069 0.000 0.721 109 K HN 0.773 nan 8.250 nan 0.000 0.447 110 S N -1.559 114.095 115.700 -0.078 0.000 2.588 110 S HA 0.677 5.147 4.470 0.000 0.000 0.275 110 S C -0.896 173.671 174.600 -0.055 0.000 1.130 110 S CA -1.013 57.153 58.200 -0.056 0.000 0.855 110 S CB 1.815 64.995 63.200 -0.033 0.000 1.116 110 S HN 0.147 nan 8.310 nan 0.000 0.472 111 A N 0.936 123.735 122.820 -0.036 0.000 2.425 111 A HA 0.698 5.018 4.320 0.000 0.000 0.249 111 A C 0.683 178.264 177.584 -0.005 0.000 1.084 111 A CA -0.083 51.942 52.037 -0.019 0.000 0.781 111 A CB -0.500 18.499 19.000 -0.000 0.000 1.019 111 A HN 1.620 nan 8.150 nan 0.000 0.490 112 A N 2.009 124.833 122.820 0.007 0.000 2.371 112 A HA 0.508 4.828 4.320 0.000 0.000 0.257 112 A C 0.762 178.360 177.584 0.023 0.000 1.089 112 A CA 0.226 52.275 52.037 0.020 0.000 0.794 112 A CB 0.163 19.184 19.000 0.035 0.000 1.029 112 A HN 1.320 nan 8.150 nan 0.000 0.488 113 S N 2.238 117.950 115.700 0.020 0.000 2.400 113 S HA 0.438 4.908 4.470 0.000 0.000 0.295 113 S C 0.170 174.786 174.600 0.027 0.000 1.113 113 S CA -0.540 57.671 58.200 0.018 0.000 1.064 113 S CB -0.967 62.239 63.200 0.009 0.000 0.990 113 S HN 0.486 nan 8.310 nan 0.000 0.502 118 V N 1.329 121.269 119.914 0.042 0.000 2.447 118 V HA 0.910 5.030 4.120 0.000 0.000 0.292 118 V C -0.538 175.598 176.094 0.069 0.000 1.021 118 V CA -0.609 61.725 62.300 0.056 0.000 0.850 118 V CB 1.060 32.916 31.823 0.055 0.000 1.005 118 V HN 1.040 nan 8.190 nan 0.000 0.426 119 A N 3.482 126.360 122.820 0.097 0.000 2.572 119 A HA 0.934 5.254 4.320 0.000 0.000 0.295 119 A C -0.160 177.524 177.584 0.167 0.000 1.072 119 A CA -0.322 51.784 52.037 0.116 0.000 0.691 119 A CB 2.054 21.124 19.000 0.116 0.000 1.291 119 A HN 0.987 nan 8.150 nan 0.000 0.404 120 S N 0.216 115.997 115.700 0.135 0.000 2.652 120 S HA 0.712 5.183 4.470 0.000 0.000 0.270 120 S C -0.194 174.465 174.600 0.099 0.000 1.243 120 S CA -0.330 57.950 58.200 0.133 0.000 0.999 120 S CB 1.008 64.264 63.200 0.094 0.000 0.973 120 S HN 1.314 nan 8.310 nan 0.000 0.544 121 I N 1.015 121.597 120.570 0.019 0.000 2.493 121 I HA 0.486 4.656 4.170 0.000 0.000 0.298 121 I C -0.197 175.864 176.117 -0.093 0.000 0.998 121 I CA -0.293 60.910 61.300 -0.162 0.000 1.137 121 I CB 1.916 39.589 38.000 -0.545 0.000 1.310 121 I HN 0.801 nan 8.210 nan 0.000 0.445 122 S N 6.493 122.137 115.700 -0.094 0.000 2.580 122 S HA 0.501 4.971 4.470 0.000 0.000 0.274 122 S C -0.114 174.456 174.600 -0.050 0.000 1.329 122 S CA -0.598 57.570 58.200 -0.053 0.000 1.036 122 S CB 0.482 63.657 63.200 -0.042 0.000 0.919 122 S HN 0.478 nan 8.310 nan 0.000 0.515 123 L N 4.030 125.239 121.223 -0.022 0.000 2.436 123 L HA 0.348 4.688 4.340 0.000 0.000 0.265 123 L C -1.797 175.069 176.870 -0.007 0.000 1.168 123 L CA -1.906 52.932 54.840 -0.003 0.000 0.815 123 L CB 0.218 42.284 42.059 0.011 0.000 1.109 123 L HN 0.388 nan 8.230 nan 0.000 0.462 124 P HA 0.202 nan 4.420 nan 0.000 0.275 124 P C -0.359 176.938 177.300 -0.004 0.000 1.228 124 P CA -0.232 62.864 63.100 -0.007 0.000 0.786 124 P CB 0.693 32.390 31.700 -0.006 0.000 0.927 128 c N 2.046 120.617 118.600 -0.047 0.000 2.676 128 c HA 0.747 5.317 4.570 0.000 0.000 0.416 128 c C 1.475 175.502 174.090 -0.105 0.000 1.299 128 c CA 0.311 56.595 56.329 -0.075 0.000 2.048 128 c CB -0.459 42.010 42.510 -0.069 0.000 2.713 128 c HN 1.102 nan 8.230 nan 0.000 0.624 129 A N 2.804 125.525 122.820 -0.165 0.000 2.302 129 A HA 0.649 4.969 4.320 0.000 0.000 0.285 129 A C 0.434 177.908 177.584 -0.183 0.000 1.105 129 A CA -0.178 51.752 52.037 -0.178 0.000 0.816 129 A CB 0.366 19.228 19.000 -0.230 0.000 1.067 129 A HN 1.077 nan 8.150 nan 0.000 0.489 133 G N 0.548 109.307 108.800 -0.068 0.000 2.258 133 G HA2 -0.096 3.864 3.960 0.000 0.000 0.233 133 G HA3 -0.096 3.864 3.960 0.000 0.000 0.233 133 G C 0.558 175.420 174.900 -0.064 0.000 1.006 133 G CA 0.579 45.645 45.100 -0.058 0.000 0.620 133 G HN 1.761 nan 8.290 nan 0.000 0.511 134 T N 2.175 116.679 114.554 -0.082 0.000 2.902 134 T HA 0.533 4.883 4.350 0.000 0.000 0.301 134 T C 0.632 175.286 174.700 -0.076 0.000 1.012 134 T CA 1.084 63.135 62.100 -0.081 0.000 1.151 134 T CB 1.169 69.971 68.868 -0.110 0.000 0.946 134 T HN 1.182 nan 8.240 nan 0.000 0.542 135 Q N 1.442 121.213 119.800 -0.049 0.000 2.267 135 Q HA 0.509 4.849 4.340 0.000 0.000 0.255 135 Q C -0.144 175.839 176.000 -0.029 0.000 0.923 135 Q CA -0.776 55.009 55.803 -0.030 0.000 0.925 135 Q CB 0.339 29.077 28.738 0.001 0.000 1.195 135 Q HN 0.962 nan 8.270 nan 0.000 0.417 136 c N 1.236 119.820 118.600 -0.026 0.000 2.889 136 c HA 0.803 5.373 4.570 0.000 0.000 0.307 136 c C -0.554 173.542 174.090 0.009 0.000 1.251 136 c CA -0.856 55.459 56.329 -0.023 0.000 1.593 136 c CB 1.526 44.002 42.510 -0.058 0.000 2.104 136 c HN 1.032 nan 8.230 nan 0.000 0.476 137 L N 2.629 123.867 121.223 0.025 0.000 2.272 137 L HA 0.684 5.024 4.340 0.000 0.000 0.289 137 L C -0.702 176.181 176.870 0.022 0.000 1.032 137 L CA 0.114 54.982 54.840 0.046 0.000 0.810 137 L CB 0.190 42.298 42.059 0.083 0.000 1.205 137 L HN 0.562 nan 8.230 nan 0.000 0.422 138 I N 4.338 124.904 120.570 -0.005 0.000 2.441 138 I HA 0.573 4.744 4.170 0.000 0.000 0.295 138 I C -0.234 175.852 176.117 -0.053 0.000 0.994 138 I CA -0.372 60.920 61.300 -0.013 0.000 1.144 138 I CB 1.864 39.860 38.000 -0.007 0.000 1.314 138 I HN 0.729 nan 8.210 nan 0.000 0.445 139 S N 3.349 119.015 115.700 -0.057 0.000 2.595 139 S HA 1.006 5.476 4.470 0.000 0.000 0.281 139 S C -0.497 173.993 174.600 -0.183 0.000 1.117 139 S CA -0.779 57.317 58.200 -0.174 0.000 0.873 139 S CB 2.529 65.588 63.200 -0.234 0.000 1.108 139 S HN 1.097 nan 8.310 nan 0.000 0.477 140 G N -0.246 108.357 108.800 -0.329 0.000 2.328 140 G HA2 0.402 4.363 3.960 0.000 0.000 0.295 140 G HA3 0.402 4.363 3.960 0.000 0.000 0.295 140 G C -1.472 173.214 174.900 -0.358 0.000 1.413 140 G CA -0.805 44.127 45.100 -0.279 0.000 0.817 140 G HN 0.637 nan 8.290 nan 0.000 0.546 141 W N 1.265 122.515 121.300 -0.083 0.000 3.067 141 W HA 0.402 5.062 4.660 0.000 0.000 0.417 141 W C 1.014 177.527 176.519 -0.010 0.000 1.029 141 W CA -0.160 57.085 57.345 -0.167 0.000 1.992 141 W CB 0.905 30.060 29.460 -0.509 0.000 1.122 141 W HN 0.809 nan 8.180 nan 0.000 0.681 142 G N 1.130 110.080 108.800 0.250 0.000 2.621 142 G HA2 -0.058 3.902 3.960 0.000 0.000 0.271 142 G HA3 -0.058 3.902 3.960 0.000 0.000 0.271 142 G C 0.049 175.041 174.900 0.153 0.000 1.236 142 G CA -0.417 44.870 45.100 0.312 0.000 0.958 142 G HN -0.055 nan 8.290 nan 0.000 0.512 143 N N -0.716 117.974 118.700 -0.016 0.000 2.412 143 N HA -0.005 4.735 4.740 0.000 0.000 0.254 143 N C 1.440 176.846 175.510 -0.173 0.000 1.232 143 N CA 0.774 53.572 53.050 -0.420 0.000 0.880 143 N CB 0.944 39.168 38.487 -0.439 0.000 1.076 143 N HN 0.480 nan 8.380 nan 0.000 0.458 144 T N -1.383 113.065 114.554 -0.177 0.000 3.105 144 T HA 0.202 4.553 4.350 0.000 0.000 0.253 144 T C 0.096 174.752 174.700 -0.074 0.000 1.047 144 T CA -0.258 61.789 62.100 -0.087 0.000 0.944 144 T CB 0.039 68.871 68.868 -0.060 0.000 1.016 144 T HN 0.185 nan 8.240 nan 0.000 0.544 145 K N 0.556 120.896 120.400 -0.100 0.000 2.270 145 K HA 0.831 5.151 4.320 0.000 0.000 0.255 145 K C 1.439 178.012 176.600 -0.044 0.000 0.936 145 K CA -0.004 56.244 56.287 -0.064 0.000 0.809 145 K CB 1.116 33.575 32.500 -0.069 0.000 1.131 145 K HN 0.321 nan 8.250 nan 0.000 0.427 146 S N 0.363 116.051 115.700 -0.020 0.000 2.362 146 S HA 0.392 4.862 4.470 0.000 0.000 0.221 146 S C 1.082 175.682 174.600 -0.000 0.000 1.032 146 S CA 1.691 59.890 58.200 -0.003 0.000 0.973 146 S CB -0.176 63.027 63.200 0.006 0.000 0.849 146 S HN 1.141 nan 8.310 nan 0.000 0.465 147 S N -2.397 113.301 115.700 -0.004 0.000 0.000 147 S HA 0.679 5.149 4.470 0.000 0.000 0.000 147 S C -0.057 nan 174.600 nan 0.000 0.000 147 S CA -0.064 58.136 58.200 0.001 0.000 0.000 147 S CB -0.017 nan 63.200 nan 0.000 0.000 147 S HN 1.738 nan 8.310 nan 0.000 0.000 148 G N -0.821 107.971 108.800 -0.012 0.000 0.000 148 G HA2 0.682 4.642 3.960 0.000 0.000 0.000 148 G HA3 0.682 4.642 3.960 0.000 0.000 0.000 148 G C -1.456 173.418 174.900 -0.043 0.000 0.000 148 G CA 0.508 45.597 45.100 -0.018 0.000 0.000 148 G HN 1.229 nan 8.290 nan 0.000 0.000 149 T N 0.226 114.749 114.554 -0.051 0.000 2.928 149 T HA 0.684 5.034 4.350 0.000 0.000 0.296 149 T C -1.018 173.610 174.700 -0.121 0.000 1.000 149 T CA -0.174 61.860 62.100 -0.109 0.000 0.989 149 T CB 1.421 70.303 68.868 0.023 0.000 1.005 149 T HN 1.200 nan 8.240 nan 0.000 0.442 150 S N 3.100 118.632 115.700 -0.280 0.000 2.461 150 S HA 0.438 4.908 4.470 0.000 0.000 0.245 150 S C -1.744 172.701 174.600 -0.258 0.000 1.039 150 S CA -0.595 57.514 58.200 -0.151 0.000 1.077 150 S CB 0.159 63.311 63.200 -0.079 0.000 1.171 150 S HN 0.544 nan 8.310 nan 0.000 0.433 151 Y N 4.820 125.150 120.300 0.049 0.000 2.320 151 Y HA 0.496 5.046 4.550 0.000 0.000 0.334 151 Y C -1.428 174.509 175.900 0.061 0.000 1.055 151 Y CA -1.484 56.654 58.100 0.063 0.000 1.143 151 Y CB 0.830 39.333 38.460 0.071 0.000 1.193 151 Y HN 0.476 nan 8.280 nan 0.000 0.477 152 P HA 0.142 nan 4.420 nan 0.000 0.276 152 P C -0.497 176.918 177.300 0.192 0.000 1.252 152 P CA -0.233 62.960 63.100 0.154 0.000 0.802 152 P CB 1.762 33.532 31.700 0.115 0.000 1.035 153 D N -0.626 119.866 120.400 0.153 0.000 2.197 153 D HA -0.000 4.640 4.640 0.000 0.000 0.212 153 D C 0.790 177.231 176.300 0.235 0.000 0.963 153 D CA 0.945 55.027 54.000 0.136 0.000 0.864 153 D CB -0.240 40.614 40.800 0.090 0.000 1.009 153 D HN 0.283 nan 8.370 nan 0.000 0.479 154 V N -0.316 119.732 119.914 0.222 0.000 2.973 154 V HA 0.408 4.528 4.120 0.000 0.000 0.314 154 V C 0.143 176.309 176.094 0.120 0.000 1.066 154 V CA -1.245 61.198 62.300 0.240 0.000 1.021 154 V CB 1.490 33.378 31.823 0.109 0.000 1.076 154 V HN -0.074 nan 8.190 nan 0.000 0.462 155 L N 3.174 124.340 121.223 -0.095 0.000 2.453 155 L HA 0.394 4.734 4.340 0.000 0.000 0.272 155 L C 0.239 176.858 176.870 -0.418 0.000 1.182 155 L CA 0.661 55.084 54.840 -0.695 0.000 0.858 155 L CB -0.053 41.543 42.059 -0.772 0.000 1.120 155 L HN 0.748 nan 8.230 nan 0.000 0.474 156 K N 3.818 123.951 120.400 -0.446 0.000 2.156 156 K HA 0.527 4.847 4.320 0.000 0.000 0.250 156 K C -1.021 175.322 176.600 -0.428 0.000 0.955 156 K CA -0.411 55.669 56.287 -0.345 0.000 0.855 156 K CB 1.665 34.028 32.500 -0.228 0.000 1.101 156 K HN 0.613 nan 8.250 nan 0.000 0.434 157 c N 1.550 119.784 118.600 -0.609 0.000 2.707 157 c HA 0.713 5.283 4.570 0.000 0.000 0.313 157 c C -1.033 172.646 174.090 -0.685 0.000 1.209 157 c CA -0.800 55.106 56.329 -0.705 0.000 1.635 157 c CB 1.388 43.314 42.510 -0.973 0.000 2.206 157 c HN 0.760 nan 8.230 nan 0.000 0.485 158 L N 2.014 123.071 121.223 -0.277 0.000 2.543 158 L HA 0.510 4.850 4.340 0.000 0.000 0.265 158 L C -0.808 176.131 176.870 0.116 0.000 0.945 158 L CA -0.053 54.785 54.840 -0.003 0.000 0.869 158 L CB 1.542 43.617 42.059 0.027 0.000 1.294 158 L HN 0.498 nan 8.230 nan 0.000 0.405 159 K N 3.202 123.742 120.400 0.233 0.000 2.234 159 K HA 0.967 5.287 4.320 0.000 0.000 0.277 159 K C -0.291 176.441 176.600 0.219 0.000 1.038 159 K CA 0.038 56.438 56.287 0.188 0.000 0.888 159 K CB 1.192 33.806 32.500 0.190 0.000 1.091 159 K HN 0.896 nan 8.250 nan 0.000 0.467 160 A N 3.783 126.665 122.820 0.103 0.000 2.515 160 A HA 0.822 5.142 4.320 0.000 0.000 0.298 160 A C -2.903 174.612 177.584 -0.117 0.000 1.059 160 A CA -1.860 50.169 52.037 -0.013 0.000 0.698 160 A CB 1.850 20.842 19.000 -0.014 0.000 1.289 160 A HN 0.581 nan 8.150 nan 0.000 0.404 161 P HA 0.493 nan 4.420 nan 0.000 0.290 161 P C -0.609 176.611 177.300 -0.132 0.000 1.275 161 P CA -0.347 62.655 63.100 -0.163 0.000 0.841 161 P CB 1.039 32.632 31.700 -0.178 0.000 1.042 162 I N 2.331 122.840 120.570 -0.102 0.000 2.588 162 I HA 0.100 4.270 4.170 0.000 0.000 0.283 162 I C 0.830 176.920 176.117 -0.044 0.000 1.119 162 I CA -0.175 61.083 61.300 -0.069 0.000 1.419 162 I CB 0.136 38.009 38.000 -0.211 0.000 1.394 162 I HN 0.120 nan 8.210 nan 0.000 0.562 163 L N 5.047 126.285 121.223 0.025 0.000 2.352 163 L HA 0.363 4.703 4.340 0.000 0.000 0.269 163 L C 0.598 177.485 176.870 0.029 0.000 1.034 163 L CA -0.721 54.128 54.840 0.015 0.000 0.806 163 L CB 1.563 43.640 42.059 0.029 0.000 1.244 163 L HN 0.659 nan 8.230 nan 0.000 0.447 164 S N -1.236 114.473 115.700 0.015 0.000 2.572 164 S HA -0.049 4.421 4.470 0.000 0.000 0.279 164 S C 0.599 175.225 174.600 0.043 0.000 1.341 164 S CA -0.413 57.798 58.200 0.018 0.000 1.043 164 S CB 1.140 64.346 63.200 0.009 0.000 0.887 164 S HN 0.747 nan 8.310 nan 0.000 0.516 165 D N 2.696 123.122 120.400 0.044 0.000 2.149 165 D HA -0.131 4.509 4.640 0.000 0.000 0.198 165 D C 2.318 178.652 176.300 0.056 0.000 0.990 165 D CA 2.094 56.131 54.000 0.062 0.000 0.839 165 D CB -0.712 40.118 40.800 0.051 0.000 0.948 165 D HN 0.790 nan 8.370 nan 0.000 0.460 166 S N -0.373 115.351 115.700 0.039 0.000 2.353 166 S HA -0.191 4.279 4.470 0.000 0.000 0.222 166 S C 2.086 176.708 174.600 0.036 0.000 1.035 166 S CA 2.561 60.781 58.200 0.034 0.000 1.025 166 S CB -0.922 62.291 63.200 0.021 0.000 0.902 166 S HN 0.363 nan 8.310 nan 0.000 0.440 167 S N -0.294 115.426 115.700 0.033 0.000 2.383 167 S HA -0.129 4.341 4.470 0.000 0.000 0.227 167 S C 2.130 176.756 174.600 0.044 0.000 1.026 167 S CA 1.086 59.302 58.200 0.027 0.000 0.981 167 S CB -1.291 61.920 63.200 0.019 0.000 0.818 167 S HN 0.731 nan 8.310 nan 0.000 0.472 168 c N 2.266 120.910 118.600 0.073 0.000 2.432 168 c HA 0.026 4.596 4.570 0.000 0.000 0.277 168 c C 2.726 176.905 174.090 0.149 0.000 1.249 168 c CA 1.222 57.623 56.329 0.121 0.000 1.725 168 c CB -1.225 41.359 42.510 0.123 0.000 2.028 168 c HN 0.647 nan 8.230 nan 0.000 0.477 169 K N 0.378 120.845 120.400 0.112 0.000 2.211 169 K HA -0.071 4.249 4.320 0.000 0.000 0.203 169 K C 2.180 178.831 176.600 0.084 0.000 1.050 169 K CA 1.577 57.932 56.287 0.114 0.000 0.945 169 K CB -0.162 32.389 32.500 0.086 0.000 0.732 169 K HN 0.463 nan 8.250 nan 0.000 0.451 170 S N 0.941 116.668 115.700 0.046 0.000 2.387 170 S HA -0.083 4.387 4.470 0.000 0.000 0.226 170 S C 2.096 176.673 174.600 -0.038 0.000 1.026 170 S CA 1.061 59.267 58.200 0.010 0.000 0.972 170 S CB -0.049 63.151 63.200 0.000 0.000 0.814 170 S HN 0.410 nan 8.310 nan 0.000 0.477 171 A N 0.185 122.957 122.820 -0.081 0.000 1.969 171 A HA 0.060 4.380 4.320 0.000 0.000 0.218 171 A C 0.316 177.596 177.584 -0.506 0.000 1.169 171 A CA 0.910 52.759 52.037 -0.314 0.000 0.635 171 A CB -0.290 18.479 19.000 -0.386 0.000 0.810 171 A HN 0.537 nan 8.150 nan 0.000 0.445 172 Y N -0.712 119.621 120.300 0.055 0.000 2.662 172 Y HA 0.355 4.905 4.550 0.000 0.000 0.358 172 Y C -2.763 173.200 175.900 0.105 0.000 1.041 172 Y CA -3.074 55.093 58.100 0.112 0.000 1.184 172 Y CB 0.416 38.989 38.460 0.189 0.000 1.114 172 Y HN 0.070 nan 8.280 nan 0.000 0.650 173 P HA 0.047 nan 4.420 nan 0.000 0.260 173 P C 0.948 178.319 177.300 0.118 0.000 1.185 173 P CA 1.428 64.595 63.100 0.112 0.000 0.763 173 P CB 0.559 32.298 31.700 0.065 0.000 0.776 174 G N 3.254 112.116 108.800 0.102 0.000 2.179 174 G HA2 -0.314 3.646 3.960 0.000 0.000 0.257 174 G HA3 -0.314 3.646 3.960 0.000 0.000 0.257 174 G C 0.638 175.592 174.900 0.091 0.000 1.010 174 G CA 0.199 45.346 45.100 0.080 0.000 0.736 174 G HN 0.591 nan 8.290 nan 0.000 0.513 175 Q N -1.262 118.630 119.800 0.154 0.000 2.211 175 Q HA 0.306 4.646 4.340 0.000 0.000 0.242 175 Q C 0.680 176.815 176.000 0.224 0.000 0.825 175 Q CA -0.261 55.642 55.803 0.167 0.000 0.951 175 Q CB 1.028 29.922 28.738 0.260 0.000 1.130 175 Q HN 0.496 nan 8.270 nan 0.000 0.496 176 I N 2.649 123.346 120.570 0.212 0.000 2.342 176 I HA 0.141 4.311 4.170 0.000 0.000 0.291 176 I C 0.905 177.099 176.117 0.129 0.000 1.010 176 I CA 0.203 61.615 61.300 0.187 0.000 1.308 176 I CB 0.677 38.773 38.000 0.160 0.000 1.400 176 I HN 0.067 nan 8.210 nan 0.000 0.488 177 T N 1.376 116.004 114.554 0.123 0.000 2.910 177 T HA 0.296 4.647 4.350 0.000 0.000 0.279 177 T C 1.184 175.935 174.700 0.086 0.000 0.989 177 T CA -0.238 61.914 62.100 0.086 0.000 0.968 177 T CB 1.204 70.114 68.868 0.071 0.000 1.135 177 T HN 0.550 nan 8.240 nan 0.000 0.562 178 S N 0.184 115.920 115.700 0.059 0.000 2.507 178 S HA -0.050 4.420 4.470 0.000 0.000 0.235 178 S C 1.128 175.768 174.600 0.067 0.000 0.988 178 S CA 0.184 58.414 58.200 0.051 0.000 0.944 178 S CB -0.590 62.621 63.200 0.017 0.000 0.762 178 S HN 0.703 nan 8.310 nan 0.000 0.526 179 N N 0.912 119.666 118.700 0.089 0.000 2.268 179 N HA 0.345 5.085 4.740 0.000 0.000 0.204 179 N C -0.310 175.320 175.510 0.201 0.000 1.124 179 N CA 0.296 53.431 53.050 0.143 0.000 0.838 179 N CB 0.168 38.760 38.487 0.174 0.000 0.994 179 N HN 0.531 nan 8.380 nan 0.000 0.489 180 M N 0.209 119.913 119.600 0.173 0.000 2.572 180 M HA 0.480 4.960 4.480 0.000 0.000 0.299 180 M C -1.172 175.248 176.300 0.199 0.000 1.205 180 M CA -1.069 54.311 55.300 0.133 0.000 0.876 180 M CB 2.522 35.180 32.600 0.096 0.000 1.728 180 M HN -0.063 nan 8.290 nan 0.000 0.458 181 F N -1.022 118.968 119.950 0.067 0.000 2.613 181 F HA 0.828 5.356 4.527 0.000 0.000 0.310 181 F C -1.499 174.348 175.800 0.078 0.000 1.085 181 F CA -1.224 56.811 58.000 0.059 0.000 0.945 181 F CB 0.802 39.836 39.000 0.055 0.000 1.298 181 F HN 0.510 nan 8.300 nan 0.000 0.455 182 c N 2.200 120.968 118.600 0.280 0.000 2.365 182 c HA 0.941 5.512 4.570 0.000 0.000 0.349 182 c C 0.039 174.329 174.090 0.333 0.000 1.191 182 c CA -0.003 56.439 56.329 0.188 0.000 2.114 182 c CB 0.700 43.284 42.510 0.124 0.000 2.367 182 c HN 1.079 nan 8.230 nan 0.000 0.530 183 A N 2.199 125.188 122.820 0.282 0.000 2.547 183 A HA 0.624 4.944 4.320 0.000 0.000 0.279 183 A C -1.474 176.161 177.584 0.086 0.000 1.088 183 A CA -0.387 51.739 52.037 0.150 0.000 0.796 183 A CB 0.245 19.263 19.000 0.031 0.000 1.308 183 A HN 0.766 nan 8.150 nan 0.000 0.415 184 Y N 2.526 122.860 120.300 0.056 0.000 2.316 184 Y HA 0.326 4.876 4.550 0.000 0.000 0.331 184 Y C 1.412 177.331 175.900 0.031 0.000 1.083 184 Y CA -0.445 57.678 58.100 0.039 0.000 1.206 184 Y CB 1.066 39.546 38.460 0.033 0.000 1.195 184 Y HN 0.635 nan 8.280 nan 0.000 0.497 185 L N 1.874 123.179 121.223 0.137 0.000 2.201 185 L HA -0.159 4.181 4.340 0.000 0.000 0.212 185 L C 2.358 179.277 176.870 0.081 0.000 1.105 185 L CA 1.429 56.316 54.840 0.079 0.000 0.775 185 L CB -0.627 41.460 42.059 0.047 0.000 0.913 185 L HN 0.923 nan 8.230 nan 0.000 0.440 186 E N 0.836 121.102 120.200 0.111 0.000 2.268 186 E HA 0.185 4.535 4.350 0.000 0.000 0.195 186 E C 1.266 177.903 176.600 0.061 0.000 0.995 186 E CA 0.770 57.212 56.400 0.070 0.000 0.836 186 E CB -0.509 29.225 29.700 0.056 0.000 0.763 186 E HN 0.567 nan 8.360 nan 0.000 0.491 187 G N 0.424 109.281 108.800 0.096 0.000 3.436 187 G HA2 -0.010 3.950 3.960 0.000 0.000 0.685 187 G HA3 -0.010 3.950 3.960 0.000 0.000 0.685 187 G C -0.117 174.816 174.900 0.054 0.000 1.039 187 G CA -0.169 44.977 45.100 0.078 0.000 0.879 187 G HN 0.813 nan 8.290 nan 0.000 0.478 188 K N 0.522 120.955 120.400 0.054 0.000 7.188 188 K HA -0.010 4.311 4.320 0.000 0.000 0.734 188 K C -0.440 176.263 176.600 0.173 0.000 2.514 188 K CA 1.497 57.838 56.287 0.090 0.000 1.818 188 K CB -0.184 32.343 32.500 0.046 0.000 2.025 188 K HN 1.076 nan 8.250 nan 0.000 0.292 189 D N 0.007 120.484 120.400 0.129 0.000 2.764 189 D HA 0.334 4.974 4.640 0.000 0.000 0.293 189 D C -1.020 175.345 176.300 0.109 0.000 1.287 189 D CA -0.375 53.707 54.000 0.136 0.000 0.768 189 D CB 1.649 42.513 40.800 0.107 0.000 1.288 189 D HN 0.234 nan 8.370 nan 0.000 0.426 190 S N -0.398 115.375 115.700 0.122 0.000 2.669 190 S HA 0.733 5.203 4.470 0.000 0.000 0.270 190 S C -0.317 174.324 174.600 0.068 0.000 1.225 190 S CA -0.368 57.895 58.200 0.105 0.000 0.991 190 S CB 1.265 64.540 63.200 0.125 0.000 0.987 190 S HN 0.551 nan 8.310 nan 0.000 0.552 191 c N 0.230 118.878 118.600 0.079 0.000 3.272 191 c HA 0.419 4.989 4.570 0.000 0.000 0.363 191 c C -1.516 172.653 174.090 0.132 0.000 1.514 191 c CA -0.643 55.734 56.329 0.080 0.000 1.185 191 c CB 0.865 43.404 42.510 0.047 0.000 1.716 191 c HN 0.843 nan 8.230 nan 0.000 0.440 192 Q N 0.760 120.653 119.800 0.156 0.000 2.262 192 Q HA 0.408 4.748 4.340 0.000 0.000 0.298 192 Q C 0.967 177.177 176.000 0.350 0.000 1.083 192 Q CA 2.251 58.197 55.803 0.237 0.000 0.962 192 Q CB 0.168 29.057 28.738 0.252 0.000 1.104 192 Q HN 1.540 nan 8.270 nan 0.000 0.376 193 G N 2.772 111.771 108.800 0.332 0.000 2.218 193 G HA2 -0.203 3.757 3.960 0.000 0.000 0.216 193 G HA3 -0.203 3.757 3.960 0.000 0.000 0.216 193 G C 0.462 175.609 174.900 0.412 0.000 0.994 193 G CA 0.105 45.455 45.100 0.417 0.000 0.637 193 G HN 0.616 nan 8.290 nan 0.000 0.505 194 D N 0.894 121.461 120.400 0.278 0.000 2.346 194 D HA 0.213 4.854 4.640 0.000 0.000 0.206 194 D C 1.393 177.799 176.300 0.176 0.000 1.001 194 D CA 0.629 54.760 54.000 0.217 0.000 0.871 194 D CB 0.158 41.052 40.800 0.156 0.000 0.943 194 D HN 0.317 nan 8.370 nan 0.000 0.518 195 S N -0.472 115.336 115.700 0.180 0.000 2.561 195 S HA 0.234 4.704 4.470 0.000 0.000 0.294 195 S C 1.565 176.194 174.600 0.048 0.000 1.294 195 S CA 1.039 59.338 58.200 0.166 0.000 1.055 195 S CB 0.679 64.075 63.200 0.327 0.000 0.819 195 S HN 0.500 nan 8.310 nan 0.000 0.503 196 G N 2.234 111.046 108.800 0.020 0.000 2.234 196 G HA2 -0.214 3.746 3.960 0.000 0.000 0.260 196 G HA3 -0.214 3.746 3.960 0.000 0.000 0.260 196 G C 0.469 175.400 174.900 0.053 0.000 0.987 196 G CA 0.143 45.233 45.100 -0.017 0.000 0.625 196 G HN 1.147 nan 8.290 nan 0.000 0.532 197 G N 0.864 109.721 108.800 0.096 0.000 2.651 197 G HA2 0.578 4.538 3.960 0.000 0.000 0.260 197 G HA3 0.578 4.538 3.960 0.000 0.000 0.260 197 G C -1.781 173.200 174.900 0.136 0.000 1.216 197 G CA -0.167 45.004 45.100 0.118 0.000 0.913 197 G HN 0.380 nan 8.290 nan 0.000 0.535 198 P HA 0.313 nan 4.420 nan 0.000 0.282 198 P C -0.854 176.511 177.300 0.109 0.000 1.249 198 P CA -0.376 62.817 63.100 0.155 0.000 0.806 198 P CB 1.888 33.749 31.700 0.268 0.000 0.984 199 V N 3.492 123.449 119.914 0.071 0.000 2.357 199 V HA 0.171 4.291 4.120 0.000 0.000 0.281 199 V C 0.150 176.254 176.094 0.017 0.000 1.015 199 V CA -0.627 61.675 62.300 0.003 0.000 0.827 199 V CB 1.744 33.532 31.823 -0.058 0.000 1.018 199 V HN 0.270 nan 8.190 nan 0.000 0.432 200 V N 4.035 123.953 119.914 0.007 0.000 2.398 200 V HA 0.477 4.597 4.120 0.000 0.000 0.286 200 V C -0.143 175.934 176.094 -0.029 0.000 1.026 200 V CA -0.321 61.957 62.300 -0.036 0.000 0.868 200 V CB 1.624 33.407 31.823 -0.067 0.000 0.982 200 V HN 0.950 nan 8.190 nan 0.000 0.443 201 c N 4.262 122.831 118.600 -0.051 0.000 2.364 201 c HA 1.018 5.588 4.570 0.000 0.000 0.324 201 c C 0.475 174.536 174.090 -0.049 0.000 1.234 201 c CA -0.139 56.160 56.329 -0.051 0.000 1.417 201 c CB -0.123 42.337 42.510 -0.082 0.000 2.101 201 c HN 1.214 nan 8.230 nan 0.000 0.466 202 S N 0.638 116.319 115.700 -0.033 0.000 0.000 202 S HA 0.823 5.293 4.470 0.000 0.000 0.000 202 S C -0.056 nan 174.600 nan 0.000 0.000 202 S CA 0.170 58.354 58.200 -0.028 0.000 0.000 202 S CB 0.169 63.349 63.200 -0.033 0.000 0.000 202 S HN 1.816 nan 8.310 nan 0.000 0.000 203 G N 0.072 108.851 108.800 -0.035 0.000 0.000 203 G HA2 0.392 4.352 3.960 0.000 0.000 0.000 203 G HA3 0.392 4.352 3.960 0.000 0.000 0.000 203 G C -0.269 174.578 174.900 -0.088 0.000 0.000 203 G CA 0.005 45.073 45.100 -0.053 0.000 0.000 203 G HN 0.464 nan 8.290 nan 0.000 0.000 210 Q N 2.224 122.045 119.800 0.035 0.000 2.373 210 Q HA 0.501 4.842 4.340 0.000 0.000 0.210 210 Q C 0.615 176.785 176.000 0.283 0.000 0.913 210 Q CA 0.873 56.722 55.803 0.077 0.000 0.911 210 Q CB 1.657 30.360 28.738 -0.057 0.000 1.040 210 Q HN 0.763 nan 8.270 nan 0.000 0.521 211 G N 0.029 109.010 108.800 0.300 0.000 2.694 211 G HA2 0.679 4.639 3.960 0.000 0.000 0.290 211 G HA3 0.679 4.639 3.960 0.000 0.000 0.290 211 G C -1.375 173.647 174.900 0.203 0.000 1.386 211 G CA -0.584 44.734 45.100 0.363 0.000 0.872 211 G HN 0.016 nan 8.290 nan 0.000 0.475 212 I N 0.730 121.412 120.570 0.187 0.000 2.466 212 I HA 0.250 4.421 4.170 0.000 0.000 0.289 212 I C -0.003 176.241 176.117 0.212 0.000 1.026 212 I CA -1.031 60.366 61.300 0.161 0.000 1.078 212 I CB 2.308 40.364 38.000 0.093 0.000 1.249 212 I HN 0.142 nan 8.210 nan 0.000 0.429 213 V N 5.134 125.198 119.914 0.250 0.000 2.557 213 V HA -0.036 4.085 4.120 0.000 0.000 0.301 213 V C 0.817 176.939 176.094 0.046 0.000 1.026 213 V CA 0.838 63.234 62.300 0.160 0.000 1.137 213 V CB 0.830 32.763 31.823 0.184 0.000 0.917 213 V HN 0.985 nan 8.190 nan 0.000 0.484 214 S N 4.800 120.422 115.700 -0.130 0.000 3.393 214 S HA 0.365 4.835 4.470 0.000 0.000 0.209 214 S C -0.056 174.625 174.600 0.134 0.000 0.897 214 S CA 0.036 58.305 58.200 0.114 0.000 0.825 214 S CB 0.547 63.819 63.200 0.121 0.000 0.898 214 S HN 0.877 nan 8.310 nan 0.000 0.615 215 W N 0.212 121.340 121.300 -0.286 0.000 2.940 215 W HA 0.680 5.340 4.660 0.000 0.000 0.394 215 W C -0.317 176.025 176.519 -0.295 0.000 1.155 215 W CA -0.435 56.751 57.345 -0.266 0.000 1.165 215 W CB 0.320 29.625 29.460 -0.259 0.000 1.492 215 W HN 0.649 nan 8.180 nan 0.000 0.593 216 G N -0.866 107.989 108.800 0.091 0.000 2.342 216 G HA2 0.554 4.514 3.960 0.000 0.000 0.297 216 G HA3 0.554 4.514 3.960 0.000 0.000 0.297 216 G C -1.673 173.372 174.900 0.242 0.000 1.313 216 G CA -0.035 45.022 45.100 -0.072 0.000 0.830 216 G HN 0.975 nan 8.290 nan 0.000 0.506 220 c N 1.005 119.639 118.600 0.057 0.000 3.359 220 c HA 0.800 5.370 4.570 0.000 0.000 0.194 220 c C -0.496 173.623 174.090 0.048 0.000 1.659 220 c CA -0.661 55.699 56.329 0.050 0.000 1.338 220 c CB -0.877 41.657 42.510 0.039 0.000 2.109 220 c HN 0.586 nan 8.230 nan 0.000 0.518 221 Q N -0.032 119.799 119.800 0.051 0.000 2.852 221 Q HA 0.288 4.628 4.340 0.000 0.000 0.250 221 Q C -0.630 175.391 176.000 0.034 0.000 0.988 221 Q CA -0.282 55.544 55.803 0.038 0.000 0.905 221 Q CB 0.741 29.502 28.738 0.038 0.000 1.896 221 Q HN 0.489 nan 8.270 nan 0.000 0.464 222 K N 1.284 121.698 120.400 0.023 0.000 2.448 222 K HA 0.275 4.595 4.320 0.000 0.000 0.278 222 K C 0.670 177.269 176.600 -0.001 0.000 1.009 222 K CA 0.677 56.976 56.287 0.019 0.000 0.995 222 K CB -0.334 32.174 32.500 0.013 0.000 0.917 222 K HN 0.666 nan 8.250 nan 0.000 0.481 223 N N -0.165 118.533 118.700 -0.004 0.000 2.778 223 N HA -0.134 4.607 4.740 0.000 0.000 0.249 223 N C -0.799 174.650 175.510 -0.101 0.000 1.069 223 N CA 1.450 54.474 53.050 -0.043 0.000 0.831 223 N CB -0.507 37.946 38.487 -0.055 0.000 1.142 223 N HN 0.725 nan 8.380 nan 0.000 0.573 224 K N 0.167 120.535 120.400 -0.053 0.000 2.842 224 K HA 0.295 4.615 4.320 0.000 0.000 0.176 224 K C -2.388 174.258 176.600 0.078 0.000 1.080 224 K CA -1.090 55.161 56.287 -0.059 0.000 0.954 224 K CB 2.096 34.587 32.500 -0.016 0.000 1.203 224 K HN 0.141 nan 8.250 nan 0.000 0.611 225 P HA 0.063 nan 4.420 nan 0.000 0.274 225 P C 0.430 177.770 177.300 0.067 0.000 1.246 225 P CA -0.135 63.028 63.100 0.104 0.000 0.795 225 P CB 0.873 32.628 31.700 0.091 0.000 1.006 226 G N -0.054 108.749 108.800 0.005 0.000 2.527 226 G HA2 0.418 4.378 3.960 0.000 0.000 0.248 226 G HA3 0.418 4.378 3.960 0.000 0.000 0.248 226 G C -0.578 174.001 174.900 -0.534 0.000 1.231 226 G CA -0.417 44.517 45.100 -0.277 0.000 0.838 226 G HN 0.351 nan 8.290 nan 0.000 0.570 227 V N 1.357 120.639 119.914 -1.053 0.000 2.513 227 V HA 0.500 4.620 4.120 0.000 0.000 0.299 227 V C -0.934 174.404 176.094 -1.261 0.000 1.035 227 V CA -0.607 61.006 62.300 -1.145 0.000 0.889 227 V CB 0.991 31.705 31.823 -1.848 0.000 0.988 227 V HN 0.632 nan 8.190 nan 0.000 0.440 228 Y N 0.500 120.380 120.300 -0.699 0.000 2.536 228 Y HA 0.503 5.053 4.550 0.000 0.000 0.347 228 Y C 0.681 176.265 175.900 -0.527 0.000 1.000 228 Y CA -0.914 56.782 58.100 -0.672 0.000 1.051 228 Y CB 1.883 39.694 38.460 -1.082 0.000 1.259 228 Y HN 0.511 nan 8.280 nan 0.000 0.468 229 T N 2.397 116.904 114.554 -0.078 0.000 2.814 229 T HA 0.093 4.444 4.350 0.000 0.000 0.297 229 T C -0.019 174.807 174.700 0.210 0.000 0.956 229 T CA -0.585 61.556 62.100 0.068 0.000 1.123 229 T CB 0.134 69.038 68.868 0.059 0.000 0.902 229 T HN 0.367 nan 8.240 nan 0.000 0.528 230 K N 4.033 124.649 120.400 0.360 0.000 2.167 230 K HA 0.171 4.491 4.320 0.000 0.000 0.275 230 K C 1.058 177.915 176.600 0.428 0.000 1.103 230 K CA -0.311 56.281 56.287 0.508 0.000 0.963 230 K CB -0.090 32.654 32.500 0.407 0.000 1.243 230 K HN 0.385 nan 8.250 nan 0.000 0.407 231 V N 3.531 123.675 119.914 0.384 0.000 2.469 231 V HA -0.342 3.779 4.120 0.000 0.000 0.251 231 V C 2.330 178.584 176.094 0.266 0.000 1.064 231 V CA 1.855 64.362 62.300 0.344 0.000 1.066 231 V CB -0.996 30.967 31.823 0.232 0.000 0.667 231 V HN 1.008 nan 8.190 nan 0.000 0.461 232 c N 0.375 119.069 118.600 0.157 0.000 2.409 232 c HA -0.090 4.481 4.570 0.000 0.000 0.284 232 c C 2.166 176.273 174.090 0.028 0.000 1.354 232 c CA 0.721 57.093 56.329 0.072 0.000 1.787 232 c CB -1.680 40.840 42.510 0.018 0.000 1.900 232 c HN 0.567 nan 8.230 nan 0.000 0.520 233 N N -0.293 118.390 118.700 -0.027 0.000 2.467 233 N HA 0.095 4.836 4.740 0.000 0.000 0.184 233 N C 0.526 175.767 175.510 -0.448 0.000 1.106 233 N CA 0.773 53.662 53.050 -0.269 0.000 0.892 233 N CB -0.280 37.929 38.487 -0.464 0.000 0.969 233 N HN 0.773 nan 8.380 nan 0.000 0.454 234 Y N -1.513 118.859 120.300 0.120 0.000 2.588 234 Y HA 0.267 4.817 4.550 0.000 0.000 0.247 234 Y C 1.718 177.769 175.900 0.252 0.000 1.157 234 Y CA -0.273 57.957 58.100 0.216 0.000 1.215 234 Y CB 0.234 38.846 38.460 0.253 0.000 1.245 234 Y HN -0.209 nan 8.280 nan 0.000 0.534 235 V N 0.121 120.178 119.914 0.239 0.000 2.324 235 V HA -0.338 3.782 4.120 0.000 0.000 0.250 235 V C 2.325 178.493 176.094 0.124 0.000 1.060 235 V CA 2.589 64.983 62.300 0.157 0.000 1.042 235 V CB -0.863 31.011 31.823 0.085 0.000 0.650 235 V HN 0.592 nan 8.190 nan 0.000 0.450 236 S N -1.094 114.684 115.700 0.129 0.000 2.368 236 S HA -0.269 4.201 4.470 0.000 0.000 0.224 236 S C 1.694 176.371 174.600 0.130 0.000 1.029 236 S CA 1.341 59.598 58.200 0.095 0.000 0.988 236 S CB -0.871 62.380 63.200 0.084 0.000 0.838 236 S HN 0.730 nan 8.310 nan 0.000 0.462 237 W N 2.430 123.767 121.300 0.061 0.000 2.358 237 W HA 0.039 4.699 4.660 0.000 0.000 0.303 237 W C 1.738 178.268 176.519 0.018 0.000 1.208 237 W CA 1.150 58.536 57.345 0.069 0.000 1.274 237 W CB -0.436 29.140 29.460 0.193 0.000 1.138 237 W HN 0.249 nan 8.180 nan 0.000 0.515 238 I N 0.897 121.483 120.570 0.028 0.000 2.142 238 I HA -0.365 3.805 4.170 0.000 0.000 0.240 238 I C 2.491 178.382 176.117 -0.377 0.000 1.078 238 I CA 1.886 63.022 61.300 -0.274 0.000 1.343 238 I CB -0.715 37.285 38.000 -0.001 0.000 1.046 238 I HN -0.073 nan 8.210 nan 0.000 0.405 239 K N 0.113 120.389 120.400 -0.206 0.000 2.032 239 K HA -0.279 4.041 4.320 0.000 0.000 0.209 239 K C 2.199 178.642 176.600 -0.261 0.000 1.048 239 K CA 1.687 57.847 56.287 -0.211 0.000 0.927 239 K CB -0.230 32.205 32.500 -0.109 0.000 0.712 239 K HN 0.159 nan 8.250 nan 0.000 0.441 240 Q N 0.625 120.286 119.800 -0.232 0.000 2.079 240 Q HA -0.094 4.246 4.340 0.000 0.000 0.200 240 Q C 1.850 177.652 176.000 -0.330 0.000 0.974 240 Q CA 2.008 57.680 55.803 -0.217 0.000 0.840 240 Q CB -0.325 28.332 28.738 -0.134 0.000 0.898 240 Q HN 0.205 nan 8.270 nan 0.000 0.430 241 T N 0.599 114.833 114.554 -0.532 0.000 2.746 241 T HA -0.133 4.217 4.350 0.000 0.000 0.267 241 T C 1.567 175.864 174.700 -0.671 0.000 1.039 241 T CA 1.350 63.065 62.100 -0.642 0.000 1.142 241 T CB -0.244 67.970 68.868 -1.091 0.000 0.866 241 T HN 0.156 nan 8.240 nan 0.000 0.444 242 I N 1.683 121.733 120.570 -0.867 0.000 2.226 242 I HA -0.097 4.074 4.170 0.000 0.000 0.245 242 I C 2.647 178.421 176.117 -0.571 0.000 1.100 242 I CA 0.770 61.332 61.300 -1.230 0.000 1.374 242 I CB -0.891 36.439 38.000 -1.118 0.000 1.057 242 I HN 0.192 nan 8.210 nan 0.000 0.413 243 A N -0.533 122.073 122.820 -0.357 0.000 2.015 243 A HA -0.081 4.240 4.320 0.000 0.000 0.219 243 A C 2.002 179.529 177.584 -0.094 0.000 1.163 243 A CA 1.525 53.460 52.037 -0.169 0.000 0.646 243 A CB -0.669 18.248 19.000 -0.139 0.000 0.806 243 A HN 0.483 nan 8.150 nan 0.000 0.448 244 S N -0.628 115.002 115.700 -0.116 0.000 2.537 244 S HA 0.359 4.830 4.470 0.000 0.000 0.246 244 S C 0.049 174.651 174.600 0.003 0.000 1.036 244 S CA -0.790 57.380 58.200 -0.050 0.000 1.041 244 S CB -0.215 62.948 63.200 -0.062 0.000 0.799 244 S HN 0.453 nan 8.310 nan 0.000 0.456 245 N N 0.000 118.742 118.700 0.070 0.000 1.763 245 N HA 0.000 4.740 4.740 0.000 0.000 0.220 245 N CA 0.000 53.168 53.050 0.197 0.000 0.885 245 N CB 0.000 38.674 38.487 0.311 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667