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 1p2j_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLX DATA SEQUENCE XXVASISLPT 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 0.000 176.112 176.117 -0.008 0.000 1.063 16 I CA 0.000 61.298 61.300 -0.004 0.000 1.566 16 I CB 0.000 37.962 38.000 -0.063 0.000 1.214 17 V N 4.423 124.344 119.914 0.013 0.000 2.427 17 V HA 0.716 4.836 4.120 0.000 0.000 0.286 17 V C 1.087 177.191 176.094 0.016 0.000 1.034 17 V CA 0.709 63.014 62.300 0.008 0.000 0.893 17 V CB 1.310 33.143 31.823 0.016 0.000 0.982 17 V HN 1.148 nan 8.190 nan 0.000 0.452 18 G N 3.581 112.386 108.800 0.008 0.000 2.141 18 G HA2 -0.144 3.816 3.960 0.000 0.000 0.242 18 G HA3 -0.144 3.816 3.960 0.000 0.000 0.242 18 G C 0.472 175.393 174.900 0.034 0.000 0.982 18 G CA 0.161 45.267 45.100 0.011 0.000 0.662 18 G HN 1.266 nan 8.290 nan 0.000 0.527 19 G N -0.607 108.209 108.800 0.027 0.000 2.695 19 G HA2 0.867 4.827 3.960 0.000 0.000 0.213 19 G HA3 0.867 4.827 3.960 0.000 0.000 0.213 19 G C -0.318 174.650 174.900 0.113 0.000 1.406 19 G CA -0.303 44.819 45.100 0.037 0.000 1.049 19 G HN 1.414 nan 8.290 nan 0.000 0.573 20 Y N -3.517 116.764 120.300 -0.031 0.000 2.625 20 Y HA 0.654 5.204 4.550 0.000 0.000 0.338 20 Y C -0.303 175.571 175.900 -0.043 0.000 1.123 20 Y CA -1.317 56.764 58.100 -0.032 0.000 1.046 20 Y CB 0.662 39.105 38.460 -0.027 0.000 1.299 20 Y HN 0.410 nan 8.280 nan 0.000 0.464 21 T N 1.795 116.411 114.554 0.103 0.000 2.769 21 T HA 0.080 4.430 4.350 0.000 0.000 0.293 21 T C 0.820 175.539 174.700 0.032 0.000 0.931 21 T CA -0.175 61.928 62.100 0.006 0.000 1.139 21 T CB 0.169 69.064 68.868 0.045 0.000 0.881 21 T HN 0.903 nan 8.240 nan 0.000 0.532 22 c N 2.830 121.351 118.600 -0.132 0.000 2.413 22 c HA 0.301 4.871 4.570 0.000 0.000 0.276 22 c C 1.701 175.805 174.090 0.024 0.000 1.248 22 c CA 0.456 56.736 56.329 -0.081 0.000 1.742 22 c CB -1.650 40.742 42.510 -0.197 0.000 2.017 22 c HN 1.239 nan 8.230 nan 0.000 0.481 23 G N -0.661 108.140 108.800 0.000 0.000 2.911 23 G HA2 0.400 4.360 3.960 0.000 0.000 0.686 23 G HA3 0.400 4.360 3.960 0.000 0.000 0.686 23 G C -0.492 174.407 174.900 -0.001 0.000 1.136 23 G CA -0.474 44.635 45.100 0.015 0.000 0.764 23 G HN 1.068 nan 8.290 nan 0.000 0.626 24 A N 2.322 125.150 122.820 0.014 0.000 2.522 24 A HA 0.524 4.844 4.320 0.000 0.000 0.256 24 A C 1.451 179.041 177.584 0.011 0.000 1.086 24 A CA 0.988 53.038 52.037 0.022 0.000 0.763 24 A CB -0.178 18.842 19.000 0.033 0.000 1.024 24 A HN 2.018 nan 8.150 nan 0.000 0.502 25 N N 1.096 119.799 118.700 0.006 0.000 2.741 25 N HA -0.186 4.554 4.740 0.000 0.000 0.250 25 N C 0.851 176.342 175.510 -0.031 0.000 1.115 25 N CA 1.635 54.681 53.050 -0.006 0.000 0.724 25 N CB -1.864 36.632 38.487 0.014 0.000 1.090 25 N HN 1.045 nan 8.380 nan 0.000 0.558 26 T N -4.003 110.522 114.554 -0.048 0.000 3.100 26 T HA 0.220 4.570 4.350 0.000 0.000 0.253 26 T C 0.840 175.481 174.700 -0.098 0.000 1.118 26 T CA 0.394 62.469 62.100 -0.043 0.000 1.058 26 T CB 0.403 69.261 68.868 -0.017 0.000 0.953 26 T HN 0.043 nan 8.240 nan 0.000 0.515 27 V N 3.397 123.188 119.914 -0.205 0.000 2.271 27 V HA 0.301 4.421 4.120 0.000 0.000 0.259 27 V C -1.797 173.980 176.094 -0.529 0.000 1.030 27 V CA -1.576 60.445 62.300 -0.465 0.000 0.957 27 V CB 1.069 32.583 31.823 -0.514 0.000 1.186 27 V HN 0.180 nan 8.190 nan 0.000 0.471 28 P HA -0.087 nan 4.420 nan 0.000 0.237 28 P C 0.926 178.196 177.300 -0.048 0.000 1.178 28 P CA 0.894 63.929 63.100 -0.109 0.000 0.766 28 P CB 0.024 31.732 31.700 0.013 0.000 0.876 29 Y N -1.459 118.867 120.300 0.044 0.000 2.500 29 Y HA 0.372 4.922 4.550 -0.000 0.000 0.270 29 Y C 1.139 177.076 175.900 0.062 0.000 1.134 29 Y CA -1.030 57.101 58.100 0.051 0.000 1.293 29 Y CB -1.220 37.266 38.460 0.043 0.000 1.063 29 Y HN -0.165 nan 8.280 nan 0.000 0.534 30 Q N 2.848 122.529 119.800 -0.198 0.000 2.297 30 Q HA 0.417 4.757 4.340 0.000 0.000 0.267 30 Q C -0.430 175.658 176.000 0.147 0.000 1.006 30 Q CA -0.434 55.353 55.803 -0.028 0.000 0.896 30 Q CB 1.171 29.778 28.738 -0.218 0.000 1.186 30 Q HN 0.349 nan 8.270 nan 0.000 0.392 31 V N 0.963 121.001 119.914 0.207 0.000 3.019 31 V HA 0.819 4.939 4.120 0.000 0.000 0.317 31 V C -0.519 175.746 176.094 0.285 0.000 1.094 31 V CA -0.778 61.649 62.300 0.212 0.000 1.000 31 V CB 1.922 33.810 31.823 0.108 0.000 1.060 31 V HN 0.743 nan 8.190 nan 0.000 0.443 32 S N 2.334 118.101 115.700 0.111 0.000 2.475 32 S HA 0.703 5.173 4.470 0.000 0.000 0.298 32 S C -0.638 173.862 174.600 -0.168 0.000 1.119 32 S CA -0.750 57.450 58.200 -0.001 0.000 1.085 32 S CB 0.577 63.582 63.200 -0.325 0.000 1.028 32 S HN 0.761 nan 8.310 nan 0.000 0.489 33 L N 5.194 126.197 121.223 -0.367 0.000 2.275 33 L HA 0.518 4.858 4.340 0.000 0.000 0.288 33 L C 0.664 177.192 176.870 -0.569 0.000 1.046 33 L CA -0.666 53.860 54.840 -0.523 0.000 0.805 33 L CB 0.978 42.539 42.059 -0.830 0.000 1.193 33 L HN 0.684 nan 8.230 nan 0.000 0.426 38 G N 1.246 109.945 108.800 -0.167 0.000 2.176 38 G HA2 -0.166 3.794 3.960 0.000 0.000 0.232 38 G HA3 -0.166 3.794 3.960 0.000 0.000 0.232 38 G C -0.255 174.724 174.900 0.131 0.000 0.986 38 G CA 0.753 45.852 45.100 -0.001 0.000 0.643 38 G HN 1.841 nan 8.290 nan 0.000 0.522 39 Y N -2.823 117.450 120.300 -0.044 0.000 2.765 39 Y HA 0.647 5.197 4.550 0.000 0.000 0.350 39 Y C -0.559 175.353 175.900 0.019 0.000 1.196 39 Y CA -1.349 56.732 58.100 -0.031 0.000 1.119 39 Y CB 0.035 38.475 38.460 -0.034 0.000 1.368 39 Y HN 0.512 nan 8.280 nan 0.000 0.463 40 H N 2.580 121.626 119.070 -0.041 0.000 2.848 40 H HA 0.357 4.913 4.556 0.000 0.000 0.317 40 H C -0.035 175.300 175.328 0.011 0.000 1.046 40 H CA 0.490 56.453 56.048 -0.141 0.000 1.470 40 H CB 0.519 30.171 29.762 -0.183 0.000 1.483 40 H HN 0.658 nan 8.280 nan 0.000 0.548 41 F N 1.086 120.566 119.950 -0.783 0.000 2.834 41 F HA 0.441 4.968 4.527 0.000 0.000 0.332 41 F C -0.511 175.025 175.800 -0.440 0.000 1.056 41 F CA -0.654 57.075 58.000 -0.452 0.000 1.178 41 F CB 0.093 38.886 39.000 -0.346 0.000 1.037 41 F HN 0.450 nan 8.300 nan 0.000 0.580 42 c N 0.628 118.444 118.600 -1.307 0.000 3.311 42 c HA 0.767 5.337 4.570 0.000 0.000 0.325 42 c C 0.642 174.456 174.090 -0.459 0.000 1.352 42 c CA -0.547 55.353 56.329 -0.715 0.000 1.308 42 c CB 1.160 43.236 42.510 -0.723 0.000 1.619 42 c HN 0.683 nan 8.230 nan 0.000 0.469 43 G N -0.061 108.694 108.800 -0.075 0.000 2.557 43 G HA2 0.825 4.785 3.960 0.000 0.000 0.302 43 G HA3 0.825 4.785 3.960 0.000 0.000 0.302 43 G C -0.281 174.619 174.900 -0.001 0.000 1.311 43 G CA 0.176 45.333 45.100 0.094 0.000 1.030 43 G HN 1.416 nan 8.290 nan 0.000 0.509 44 G N -1.926 106.919 108.800 0.076 0.000 2.559 44 G HA2 0.514 4.474 3.960 0.000 0.000 0.291 44 G HA3 0.514 4.474 3.960 0.000 0.000 0.291 44 G C -1.424 173.555 174.900 0.131 0.000 1.424 44 G CA -0.302 44.838 45.100 0.067 0.000 0.786 44 G HN 0.833 nan 8.290 nan 0.000 0.485 45 S N -0.453 115.331 115.700 0.140 0.000 2.561 45 S HA 0.481 4.951 4.470 0.000 0.000 0.303 45 S C -0.702 174.000 174.600 0.171 0.000 1.110 45 S CA -0.472 57.847 58.200 0.198 0.000 1.034 45 S CB 1.609 64.909 63.200 0.166 0.000 1.010 45 S HN 0.706 nan 8.310 nan 0.000 0.482 46 L N 5.082 126.424 121.223 0.199 0.000 2.361 46 L HA 0.414 4.754 4.340 0.000 0.000 0.278 46 L C 0.547 177.503 176.870 0.143 0.000 1.113 46 L CA 0.376 55.314 54.840 0.165 0.000 0.849 46 L CB 0.106 42.262 42.059 0.162 0.000 1.155 46 L HN 0.809 nan 8.230 nan 0.000 0.452 47 I N 0.884 121.535 120.570 0.136 0.000 4.139 47 I HA 0.464 4.634 4.170 0.000 0.000 0.335 47 I C -0.193 175.985 176.117 0.102 0.000 1.327 47 I CA -0.261 61.096 61.300 0.096 0.000 1.112 47 I CB -0.029 38.017 38.000 0.077 0.000 1.058 47 I HN 0.681 nan 8.210 nan 0.000 0.396 48 N N -0.504 118.282 118.700 0.144 0.000 3.339 48 N HA 0.123 4.863 4.740 0.000 0.000 0.275 48 N C 0.416 176.007 175.510 0.134 0.000 1.514 48 N CA -0.122 53.007 53.050 0.132 0.000 0.879 48 N CB 0.462 39.032 38.487 0.137 0.000 1.557 48 N HN -0.100 nan 8.380 nan 0.000 0.524 49 S N -1.522 114.242 115.700 0.107 0.000 2.469 49 S HA -0.145 4.325 4.470 0.000 0.000 0.238 49 S C 0.713 175.343 174.600 0.049 0.000 0.998 49 S CA 1.071 59.315 58.200 0.072 0.000 0.957 49 S CB -0.501 62.730 63.200 0.053 0.000 0.764 49 S HN 0.624 nan 8.310 nan 0.000 0.514 50 Q N -1.079 118.767 119.800 0.077 0.000 2.189 50 Q HA 0.304 4.644 4.340 0.000 0.000 0.223 50 Q C -1.247 174.566 176.000 -0.311 0.000 0.828 50 Q CA -0.230 55.508 55.803 -0.107 0.000 0.967 50 Q CB 0.599 29.263 28.738 -0.124 0.000 1.139 50 Q HN 0.625 nan 8.270 nan 0.000 0.497 51 W N 0.067 121.372 121.300 0.009 0.000 3.129 51 W HA 0.523 5.183 4.660 -0.000 0.000 0.333 51 W C -1.002 175.528 176.519 0.018 0.000 1.141 51 W CA -0.632 56.716 57.345 0.004 0.000 1.224 51 W CB 1.457 30.910 29.460 -0.012 0.000 1.393 51 W HN -0.361 nan 8.180 nan 0.000 0.499 52 V N 3.354 123.426 119.914 0.263 0.000 2.628 52 V HA 0.541 4.661 4.120 0.000 0.000 0.306 52 V C -0.540 175.668 176.094 0.191 0.000 1.045 52 V CA -1.112 61.296 62.300 0.179 0.000 0.905 52 V CB 1.834 33.715 31.823 0.098 0.000 0.997 52 V HN 0.280 nan 8.190 nan 0.000 0.436 53 V N 3.541 123.543 119.914 0.147 0.000 2.427 53 V HA 0.698 4.818 4.120 0.000 0.000 0.286 53 V C 0.233 176.378 176.094 0.085 0.000 1.034 53 V CA 0.265 62.640 62.300 0.126 0.000 0.893 53 V CB 1.538 33.429 31.823 0.113 0.000 0.982 53 V HN 0.978 nan 8.190 nan 0.000 0.452 54 S N 2.913 118.649 115.700 0.060 0.000 2.903 54 S HA 0.879 5.349 4.470 0.000 0.000 0.314 54 S C -0.530 174.042 174.600 -0.047 0.000 1.177 54 S CA 0.084 58.283 58.200 -0.001 0.000 0.859 54 S CB 1.696 64.875 63.200 -0.035 0.000 1.265 54 S HN 1.076 nan 8.310 nan 0.000 0.584 55 A N 0.519 123.253 122.820 -0.143 0.000 2.304 55 A HA 0.751 5.071 4.320 0.000 0.000 0.301 55 A C 1.178 178.589 177.584 -0.290 0.000 1.132 55 A CA 0.166 52.059 52.037 -0.240 0.000 0.819 55 A CB 0.373 19.106 19.000 -0.445 0.000 1.094 55 A HN 1.320 nan 8.150 nan 0.000 0.492 56 A N 0.907 123.513 122.820 -0.356 0.000 1.972 56 A HA -0.153 4.167 4.320 0.000 0.000 0.219 56 A C 1.707 179.046 177.584 -0.408 0.000 1.169 56 A CA 1.772 53.511 52.037 -0.496 0.000 0.635 56 A CB -0.983 17.321 19.000 -1.160 0.000 0.810 56 A HN 1.061 nan 8.150 nan 0.000 0.446 57 H N -2.169 116.728 119.070 -0.287 0.000 2.559 57 H HA 0.019 4.575 4.556 0.000 0.000 0.273 57 H C 1.253 176.627 175.328 0.077 0.000 1.000 57 H CA 1.088 57.118 56.048 -0.029 0.000 1.195 57 H CB -0.724 29.082 29.762 0.074 0.000 1.368 57 H HN 0.408 nan 8.280 nan 0.000 0.592 58 c N 1.009 119.478 118.600 -0.218 0.000 2.626 58 c HA 0.073 4.643 4.570 0.000 0.000 0.266 58 c C 0.937 175.127 174.090 0.167 0.000 1.317 58 c CA -0.680 55.672 56.329 0.038 0.000 1.716 58 c CB -2.353 40.098 42.510 -0.097 0.000 1.819 58 c HN 0.556 nan 8.230 nan 0.000 0.578 59 Y N 2.954 123.263 120.300 0.014 0.000 2.712 59 Y HA 0.254 4.804 4.550 0.000 0.000 0.333 59 Y C 0.349 176.252 175.900 0.003 0.000 1.225 59 Y CA 1.004 59.118 58.100 0.024 0.000 1.499 59 Y CB 0.111 38.573 38.460 0.003 0.000 1.288 59 Y HN 0.249 nan 8.280 nan 0.000 0.575 60 K N 3.578 123.365 120.400 -1.022 0.000 2.546 60 K HA 0.297 4.617 4.320 0.000 0.000 0.264 60 K C -1.055 174.976 176.600 -0.949 0.000 0.937 60 K CA -0.883 54.868 56.287 -0.894 0.000 0.833 60 K CB 1.813 33.928 32.500 -0.641 0.000 1.378 60 K HN 0.711 nan 8.250 nan 0.000 0.432 61 S N -0.386 114.969 115.700 -0.574 0.000 2.593 61 S HA 0.464 4.934 4.470 0.000 0.000 0.269 61 S C 0.973 175.442 174.600 -0.217 0.000 1.334 61 S CA 0.401 58.434 58.200 -0.279 0.000 1.015 61 S CB 1.018 64.156 63.200 -0.104 0.000 0.912 61 S HN 1.004 nan 8.310 nan 0.000 0.541 62 G N 0.729 109.447 108.800 -0.137 0.000 2.147 62 G HA2 -0.225 3.735 3.960 0.000 0.000 0.244 62 G HA3 -0.225 3.735 3.960 0.000 0.000 0.244 62 G C -0.032 174.794 174.900 -0.123 0.000 1.005 62 G CA 0.092 45.122 45.100 -0.116 0.000 0.713 62 G HN 0.810 nan 8.290 nan 0.000 0.515 63 I N 0.360 120.861 120.570 -0.115 0.000 2.634 63 I HA 0.218 4.388 4.170 0.000 0.000 0.284 63 I C 0.813 176.886 176.117 -0.074 0.000 1.124 63 I CA 0.169 61.430 61.300 -0.064 0.000 1.417 63 I CB 1.224 39.210 38.000 -0.022 0.000 1.396 63 I HN 0.286 nan 8.210 nan 0.000 0.571 64 Q N 5.483 125.229 119.800 -0.089 0.000 2.322 64 Q HA 0.450 4.790 4.340 0.000 0.000 0.265 64 Q C -1.509 174.407 176.000 -0.140 0.000 0.985 64 Q CA -0.724 55.010 55.803 -0.115 0.000 0.849 64 Q CB 1.972 30.616 28.738 -0.157 0.000 1.274 64 Q HN 0.479 nan 8.270 nan 0.000 0.449 65 V N 4.822 124.674 119.914 -0.103 0.000 2.465 65 V HA 0.419 4.539 4.120 0.000 0.000 0.279 65 V C -0.112 175.936 176.094 -0.077 0.000 1.045 65 V CA -0.402 61.843 62.300 -0.092 0.000 0.938 65 V CB 1.281 33.075 31.823 -0.048 0.000 0.986 65 V HN 0.734 nan 8.190 nan 0.000 0.467 66 R N 4.899 125.334 120.500 -0.108 0.000 2.310 66 R HA 0.642 4.982 4.340 0.000 0.000 0.324 66 R C -1.215 175.123 176.300 0.063 0.000 0.955 66 R CA -0.565 55.511 56.100 -0.040 0.000 0.830 66 R CB 1.293 31.422 30.300 -0.287 0.000 1.154 66 R HN 0.506 nan 8.270 nan 0.000 0.458 70 E N 0.527 120.829 120.200 0.169 0.000 2.366 70 E HA 0.347 4.697 4.350 0.000 0.000 0.266 70 E C 0.140 176.917 176.600 0.295 0.000 1.051 70 E CA -0.060 56.452 56.400 0.185 0.000 0.884 70 E CB 2.410 32.146 29.700 0.060 0.000 1.006 70 E HN 0.207 nan 8.360 nan 0.000 0.417 71 D N 0.760 121.301 120.400 0.234 0.000 3.137 71 D HA -0.070 4.570 4.640 0.000 0.000 0.236 71 D C 0.002 176.497 176.300 0.324 0.000 1.557 71 D CA -0.096 54.074 54.000 0.282 0.000 1.305 71 D CB 0.205 41.090 40.800 0.142 0.000 1.065 71 D HN 0.226 nan 8.370 nan 0.000 0.290 72 N N 1.385 120.185 118.700 0.168 0.000 2.406 72 N HA -0.009 4.731 4.740 0.000 0.000 0.265 72 N C 0.730 176.247 175.510 0.011 0.000 1.203 72 N CA -0.013 53.105 53.050 0.114 0.000 0.945 72 N CB 0.604 39.135 38.487 0.073 0.000 1.165 72 N HN 0.217 nan 8.380 nan 0.000 0.485 73 I N 3.516 124.010 120.570 -0.127 0.000 2.756 73 I HA -0.104 4.066 4.170 0.000 0.000 0.262 73 I C 1.237 177.257 176.117 -0.163 0.000 1.225 73 I CA 0.790 61.880 61.300 -0.349 0.000 1.472 73 I CB -0.087 37.471 38.000 -0.738 0.000 1.094 73 I HN 0.521 nan 8.210 nan 0.000 0.454 74 N N -0.957 117.706 118.700 -0.063 0.000 2.220 74 N HA 0.176 4.916 4.740 0.000 0.000 0.195 74 N C -0.342 175.173 175.510 0.009 0.000 1.123 74 N CA 0.242 53.279 53.050 -0.022 0.000 0.874 74 N CB 1.329 39.816 38.487 -0.001 0.000 0.995 74 N HN 0.045 nan 8.380 nan 0.000 0.498 75 V N 1.190 121.115 119.914 0.018 0.000 2.735 75 V HA 0.324 4.444 4.120 0.000 0.000 0.310 75 V C 0.079 176.196 176.094 0.037 0.000 1.061 75 V CA -0.901 61.416 62.300 0.028 0.000 0.913 75 V CB 2.875 34.713 31.823 0.026 0.000 1.005 75 V HN -0.279 nan 8.190 nan 0.000 0.428 76 V N 3.836 123.768 119.914 0.031 0.000 2.439 76 V HA 0.190 4.310 4.120 0.000 0.000 0.271 76 V C 0.916 177.007 176.094 -0.005 0.000 1.040 76 V CA 0.337 62.642 62.300 0.008 0.000 1.002 76 V CB 0.704 32.512 31.823 -0.025 0.000 1.000 76 V HN 1.038 nan 8.190 nan 0.000 0.477 77 E N 3.335 123.533 120.200 -0.004 0.000 2.490 77 E HA 0.277 4.627 4.350 0.000 0.000 0.209 77 E C 1.556 178.147 176.600 -0.015 0.000 0.971 77 E CA 0.607 57.007 56.400 0.000 0.000 0.988 77 E CB 0.897 30.609 29.700 0.020 0.000 1.029 77 E HN 1.036 nan 8.360 nan 0.000 0.496 78 G N 1.776 110.553 108.800 -0.038 0.000 2.179 78 G HA2 -0.195 3.765 3.960 0.000 0.000 0.220 78 G HA3 -0.195 3.765 3.960 0.000 0.000 0.220 78 G C 0.624 175.497 174.900 -0.046 0.000 0.990 78 G CA 0.030 45.098 45.100 -0.053 0.000 0.646 78 G HN 0.121 nan 8.290 nan 0.000 0.517 79 N N 0.962 119.648 118.700 -0.024 0.000 2.235 79 N HA 0.206 4.946 4.740 0.000 0.000 0.209 79 N C 0.308 175.805 175.510 -0.021 0.000 1.122 79 N CA 0.285 53.326 53.050 -0.015 0.000 0.845 79 N CB 0.452 38.945 38.487 0.010 0.000 1.004 79 N HN 0.614 nan 8.380 nan 0.000 0.499 80 E N 0.812 120.974 120.200 -0.063 0.000 2.366 80 E HA 0.172 4.522 4.350 0.000 0.000 0.266 80 E C -0.156 176.370 176.600 -0.123 0.000 1.051 80 E CA 0.240 56.598 56.400 -0.070 0.000 0.884 80 E CB 0.859 30.448 29.700 -0.184 0.000 1.006 80 E HN 0.072 nan 8.360 nan 0.000 0.417 81 Q N 1.986 121.790 119.800 0.005 0.000 2.325 81 Q HA 0.381 4.721 4.340 0.000 0.000 0.270 81 Q C -1.015 175.137 176.000 0.254 0.000 1.020 81 Q CA -0.264 55.556 55.803 0.029 0.000 0.785 81 Q CB 1.521 30.283 28.738 0.040 0.000 1.259 81 Q HN 0.502 nan 8.270 nan 0.000 0.452 82 F N 4.166 124.097 119.950 -0.031 0.000 2.388 82 F HA 0.543 5.070 4.527 0.000 0.000 0.358 82 F C 0.047 175.823 175.800 -0.040 0.000 1.122 82 F CA -0.929 57.047 58.000 -0.040 0.000 1.056 82 F CB 0.996 39.971 39.000 -0.042 0.000 1.155 82 F HN 0.276 nan 8.300 nan 0.000 0.461 83 I N 2.328 122.969 120.570 0.118 0.000 2.533 83 I HA 0.201 4.371 4.170 0.000 0.000 0.290 83 I C -0.299 175.812 176.117 -0.010 0.000 1.056 83 I CA -0.619 60.704 61.300 0.038 0.000 1.057 83 I CB 2.226 40.233 38.000 0.011 0.000 1.240 83 I HN 0.406 nan 8.210 nan 0.000 0.423 84 S N 3.623 119.309 115.700 -0.023 0.000 2.572 84 S HA 0.399 4.869 4.470 0.000 0.000 0.279 84 S C 0.369 174.928 174.600 -0.069 0.000 1.341 84 S CA -0.664 57.508 58.200 -0.047 0.000 1.043 84 S CB 1.164 64.339 63.200 -0.041 0.000 0.887 84 S HN 0.694 nan 8.310 nan 0.000 0.516 85 A N 2.011 124.786 122.820 -0.074 0.000 2.454 85 A HA 0.363 4.683 4.320 0.000 0.000 0.260 85 A C 1.239 178.770 177.584 -0.087 0.000 1.106 85 A CA -0.265 51.718 52.037 -0.090 0.000 0.780 85 A CB -0.001 18.959 19.000 -0.067 0.000 1.044 85 A HN 0.908 nan 8.150 nan 0.000 0.498 86 S N 1.853 117.478 115.700 -0.125 0.000 2.486 86 S HA 0.188 4.658 4.470 0.000 0.000 0.220 86 S C 0.530 175.083 174.600 -0.078 0.000 1.011 86 S CA 0.344 58.483 58.200 -0.101 0.000 0.921 86 S CB 0.009 63.134 63.200 -0.126 0.000 0.785 86 S HN 0.672 nan 8.310 nan 0.000 0.517 87 K N 0.561 120.901 120.400 -0.099 0.000 2.523 87 K HA 0.573 4.893 4.320 0.000 0.000 0.257 87 K C -1.625 174.999 176.600 0.040 0.000 0.932 87 K CA -0.391 55.887 56.287 -0.016 0.000 0.812 87 K CB 2.325 34.819 32.500 -0.009 0.000 1.326 87 K HN -0.035 nan 8.250 nan 0.000 0.433 88 S N 2.514 118.298 115.700 0.140 0.000 2.745 88 S HA 0.430 4.900 4.470 0.000 0.000 0.283 88 S C -0.611 174.137 174.600 0.247 0.000 1.170 88 S CA -0.624 57.705 58.200 0.215 0.000 1.119 88 S CB 0.174 63.531 63.200 0.261 0.000 1.035 88 S HN 0.400 nan 8.310 nan 0.000 0.483 89 I N 3.078 123.786 120.570 0.232 0.000 2.330 89 I HA 0.334 4.504 4.170 0.000 0.000 0.286 89 I C -0.198 176.056 176.117 0.227 0.000 1.025 89 I CA -0.790 60.633 61.300 0.204 0.000 1.197 89 I CB 1.288 39.419 38.000 0.219 0.000 1.358 89 I HN 0.211 nan 8.210 nan 0.000 0.467 90 V N 5.653 125.647 119.914 0.134 0.000 2.649 90 V HA 0.047 4.167 4.120 0.000 0.000 0.292 90 V C 0.775 176.974 176.094 0.176 0.000 1.055 90 V CA -0.427 61.934 62.300 0.102 0.000 1.023 90 V CB 0.841 32.650 31.823 -0.022 0.000 0.992 90 V HN 0.611 nan 8.190 nan 0.000 0.480 91 H N 8.027 127.116 119.070 0.031 0.000 3.094 91 H HA 0.002 4.558 4.556 0.000 0.000 0.320 91 H C -1.487 173.824 175.328 -0.028 0.000 1.000 91 H CA -0.863 55.084 56.048 -0.169 0.000 1.413 91 H CB 1.512 30.996 29.762 -0.464 0.000 1.405 91 H HN 0.415 nan 8.280 nan 0.000 0.586 92 P HA -0.059 nan 4.420 nan 0.000 0.225 92 P C 0.561 177.909 177.300 0.081 0.000 1.148 92 P CA 0.758 63.830 63.100 -0.046 0.000 0.779 92 P CB 0.448 32.095 31.700 -0.088 0.000 0.780 93 S N -1.890 114.000 115.700 0.316 0.000 2.575 93 S HA 0.100 4.570 4.470 0.000 0.000 0.237 93 S C 0.222 174.932 174.600 0.184 0.000 0.975 93 S CA -0.648 57.692 58.200 0.233 0.000 0.960 93 S CB -0.811 62.516 63.200 0.212 0.000 0.822 93 S HN 0.190 nan 8.310 nan 0.000 0.472 94 Y N 3.540 123.897 120.300 0.096 0.000 2.717 94 Y HA 0.075 4.625 4.550 0.000 0.000 0.330 94 Y C 0.292 176.190 175.900 -0.002 0.000 1.217 94 Y CA 0.191 58.298 58.100 0.011 0.000 1.506 94 Y CB 0.317 38.790 38.460 0.021 0.000 1.268 94 Y HN 0.089 nan 8.280 nan 0.000 0.561 95 N N 3.907 122.238 118.700 -0.614 0.000 2.476 95 N HA 0.043 4.783 4.740 0.000 0.000 0.257 95 N C -0.038 174.923 175.510 -0.915 0.000 0.970 95 N CA 0.062 52.762 53.050 -0.582 0.000 0.938 95 N CB 1.466 39.781 38.487 -0.286 0.000 1.144 95 N HN 0.775 nan 8.380 nan 0.000 0.500 96 S N 2.278 117.491 115.700 -0.812 0.000 2.607 96 S HA -0.025 4.445 4.470 0.000 0.000 0.224 96 S C 1.119 175.542 174.600 -0.295 0.000 0.969 96 S CA 0.092 57.950 58.200 -0.570 0.000 0.927 96 S CB 0.009 63.072 63.200 -0.228 0.000 0.772 96 S HN 0.640 nan 8.310 nan 0.000 0.533 97 N N 2.062 120.593 118.700 -0.282 0.000 2.508 97 N HA -0.071 4.669 4.740 0.000 0.000 0.186 97 N C 1.685 177.045 175.510 -0.250 0.000 1.034 97 N CA 1.881 54.802 53.050 -0.216 0.000 0.885 97 N CB -0.203 38.187 38.487 -0.162 0.000 1.135 97 N HN 0.597 nan 8.380 nan 0.000 0.435 98 T N -0.821 113.585 114.554 -0.245 0.000 3.067 98 T HA 0.207 4.557 4.350 0.000 0.000 0.257 98 T C 1.315 175.849 174.700 -0.277 0.000 1.105 98 T CA 0.394 62.352 62.100 -0.237 0.000 1.104 98 T CB -0.053 68.723 68.868 -0.153 0.000 0.925 98 T HN 0.311 nan 8.240 nan 0.000 0.498 99 L N -0.181 120.885 121.223 -0.262 0.000 4.759 99 L HA -0.188 4.152 4.340 0.000 0.000 0.419 99 L C 0.428 177.325 176.870 0.045 0.000 1.093 99 L CA 0.230 55.000 54.840 -0.116 0.000 1.037 99 L CB -2.718 39.160 42.059 -0.301 0.000 2.095 99 L HN 0.535 nan 8.230 nan 0.000 0.739 100 N N 1.706 120.390 118.700 -0.028 0.000 2.492 100 N HA 0.035 4.775 4.740 0.000 0.000 0.260 100 N C 0.546 176.110 175.510 0.091 0.000 1.215 100 N CA 0.357 53.431 53.050 0.041 0.000 0.923 100 N CB 0.288 38.769 38.487 -0.010 0.000 1.092 100 N HN 0.300 nan 8.380 nan 0.000 0.448 101 N N 1.630 120.375 118.700 0.075 0.000 2.783 101 N HA -0.186 4.554 4.740 0.000 0.000 0.247 101 N C -1.312 174.173 175.510 -0.042 0.000 1.089 101 N CA 0.525 53.520 53.050 -0.091 0.000 0.690 101 N CB -1.134 37.186 38.487 -0.277 0.000 0.991 101 N HN 0.660 nan 8.380 nan 0.000 0.552 102 D N 1.371 121.791 120.400 0.033 0.000 2.608 102 D HA 0.385 5.025 4.640 0.000 0.000 0.224 102 D C 0.106 176.299 176.300 -0.178 0.000 1.123 102 D CA 0.096 54.087 54.000 -0.016 0.000 1.030 102 D CB -0.248 40.656 40.800 0.173 0.000 1.093 102 D HN 0.516 nan 8.370 nan 0.000 0.497 103 I N 1.477 121.887 120.570 -0.267 0.000 2.802 103 I HA 0.468 4.638 4.170 0.000 0.000 0.298 103 I C -1.771 174.316 176.117 -0.049 0.000 1.176 103 I CA -1.006 60.176 61.300 -0.198 0.000 1.025 103 I CB 1.957 39.734 38.000 -0.371 0.000 1.243 103 I HN 0.095 nan 8.210 nan 0.000 0.424 104 M N 7.463 127.096 119.600 0.055 0.000 2.433 104 M HA 0.538 5.018 4.480 0.000 0.000 0.290 104 M C -2.254 174.170 176.300 0.207 0.000 1.173 104 M CA -0.612 54.778 55.300 0.151 0.000 0.905 104 M CB 2.195 34.841 32.600 0.076 0.000 1.692 104 M HN 0.490 nan 8.290 nan 0.000 0.462 105 L N 5.546 126.932 121.223 0.270 0.000 2.313 105 L HA 0.605 4.945 4.340 0.000 0.000 0.283 105 L C -1.032 176.051 176.870 0.355 0.000 1.013 105 L CA -0.636 54.382 54.840 0.297 0.000 0.816 105 L CB 1.797 43.974 42.059 0.198 0.000 1.236 105 L HN 0.679 nan 8.230 nan 0.000 0.419 106 I N 3.450 124.202 120.570 0.303 0.000 2.378 106 I HA 0.316 4.486 4.170 0.000 0.000 0.291 106 I C -0.066 175.974 176.117 -0.129 0.000 0.992 106 I CA -0.576 60.789 61.300 0.108 0.000 1.154 106 I CB 1.955 39.981 38.000 0.043 0.000 1.315 106 I HN 0.539 nan 8.210 nan 0.000 0.448 107 K N 6.930 127.010 120.400 -0.533 0.000 2.172 107 K HA 0.528 4.848 4.320 0.000 0.000 0.276 107 K C -0.920 175.350 176.600 -0.549 0.000 1.013 107 K CA -0.566 55.038 56.287 -1.138 0.000 0.913 107 K CB 0.968 32.641 32.500 -1.379 0.000 1.055 107 K HN 0.545 nan 8.250 nan 0.000 0.461 108 L N 4.753 125.688 121.223 -0.479 0.000 2.349 108 L HA 0.173 4.513 4.340 0.000 0.000 0.275 108 L C 1.478 178.217 176.870 -0.219 0.000 1.115 108 L CA -0.203 54.485 54.840 -0.254 0.000 0.820 108 L CB 1.082 43.037 42.059 -0.173 0.000 1.135 108 L HN 0.790 nan 8.230 nan 0.000 0.445 109 K N 1.343 121.657 120.400 -0.143 0.000 2.147 109 K HA -0.085 4.235 4.320 0.000 0.000 0.205 109 K C 0.430 176.980 176.600 -0.084 0.000 1.049 109 K CA 0.941 57.164 56.287 -0.106 0.000 0.936 109 K CB 0.282 32.739 32.500 -0.072 0.000 0.722 109 K HN 0.770 nan 8.250 nan 0.000 0.446 110 S N -1.093 114.563 115.700 -0.073 0.000 2.570 110 S HA 0.677 5.147 4.470 0.000 0.000 0.286 110 S C -0.720 173.848 174.600 -0.053 0.000 1.099 110 S CA -1.062 57.107 58.200 -0.052 0.000 0.913 110 S CB 1.921 65.103 63.200 -0.031 0.000 1.085 110 S HN 0.181 nan 8.310 nan 0.000 0.480 111 A N 1.268 124.066 122.820 -0.037 0.000 2.462 111 A HA 0.674 4.994 4.320 0.000 0.000 0.243 111 A C 0.731 178.310 177.584 -0.009 0.000 1.076 111 A CA -0.085 51.938 52.037 -0.023 0.000 0.773 111 A CB -0.528 18.470 19.000 -0.003 0.000 1.010 111 A HN 1.606 nan 8.150 nan 0.000 0.493 112 A N 2.106 124.927 122.820 0.002 0.000 2.351 112 A HA 0.528 4.848 4.320 0.000 0.000 0.257 112 A C 0.632 178.228 177.584 0.019 0.000 1.087 112 A CA -0.145 51.901 52.037 0.015 0.000 0.798 112 A CB 0.020 19.038 19.000 0.029 0.000 1.033 112 A HN 0.913 nan 8.150 nan 0.000 0.488 113 S N 1.421 117.132 115.700 0.018 0.000 2.465 113 S HA 0.464 4.934 4.470 0.000 0.000 0.279 113 S C 0.105 174.721 174.600 0.026 0.000 1.201 113 S CA -0.307 57.903 58.200 0.017 0.000 1.053 113 S CB -0.001 63.204 63.200 0.009 0.000 0.953 113 S HN 0.493 nan 8.310 nan 0.000 0.488 119 A N 2.994 125.872 122.820 0.096 0.000 2.594 119 A HA 0.990 5.310 4.320 0.000 0.000 0.295 119 A C -0.246 177.434 177.584 0.160 0.000 1.071 119 A CA -0.043 52.061 52.037 0.113 0.000 0.685 119 A CB 2.042 21.108 19.000 0.111 0.000 1.285 119 A HN 1.574 nan 8.150 nan 0.000 0.405 120 S N 0.319 116.094 115.700 0.126 0.000 2.652 120 S HA 0.715 5.185 4.470 0.000 0.000 0.270 120 S C -0.175 174.473 174.600 0.081 0.000 1.243 120 S CA -0.336 57.936 58.200 0.119 0.000 0.999 120 S CB 1.050 64.300 63.200 0.082 0.000 0.973 120 S HN 1.326 nan 8.310 nan 0.000 0.544 121 I N 0.997 121.566 120.570 -0.002 0.000 2.493 121 I HA 0.469 4.639 4.170 0.000 0.000 0.298 121 I C -0.079 175.977 176.117 -0.101 0.000 0.998 121 I CA -0.247 60.949 61.300 -0.173 0.000 1.137 121 I CB 1.897 39.560 38.000 -0.562 0.000 1.310 121 I HN 0.786 nan 8.210 nan 0.000 0.445 122 S N 6.349 121.992 115.700 -0.095 0.000 2.576 122 S HA 0.464 4.934 4.470 0.000 0.000 0.276 122 S C -0.067 174.502 174.600 -0.052 0.000 1.339 122 S CA -0.522 57.645 58.200 -0.054 0.000 1.039 122 S CB 0.353 63.528 63.200 -0.043 0.000 0.902 122 S HN 0.466 nan 8.310 nan 0.000 0.516 123 L N 3.608 124.817 121.223 -0.023 0.000 2.436 123 L HA 0.316 4.656 4.340 0.000 0.000 0.265 123 L C -1.968 174.897 176.870 -0.007 0.000 1.168 123 L CA -1.930 52.907 54.840 -0.005 0.000 0.815 123 L CB -0.064 42.002 42.059 0.013 0.000 1.109 123 L HN 0.372 nan 8.230 nan 0.000 0.462 124 P HA 0.160 nan 4.420 nan 0.000 0.272 124 P C -0.508 176.790 177.300 -0.003 0.000 1.230 124 P CA -0.286 62.810 63.100 -0.007 0.000 0.788 124 P CB 0.671 32.370 31.700 -0.002 0.000 0.949 128 c N 2.109 120.680 118.600 -0.048 0.000 2.689 128 c HA 0.754 5.324 4.570 0.000 0.000 0.409 128 c C 1.519 175.546 174.090 -0.105 0.000 1.293 128 c CA 0.392 56.675 56.329 -0.077 0.000 2.136 128 c CB -0.328 42.139 42.510 -0.072 0.000 2.719 128 c HN 1.125 nan 8.230 nan 0.000 0.644 129 A N 2.501 125.222 122.820 -0.165 0.000 2.302 129 A HA 0.650 4.970 4.320 0.000 0.000 0.285 129 A C 0.388 177.867 177.584 -0.175 0.000 1.105 129 A CA -0.155 51.779 52.037 -0.172 0.000 0.816 129 A CB 0.375 19.243 19.000 -0.219 0.000 1.067 129 A HN 1.080 nan 8.150 nan 0.000 0.489 133 G N 0.825 109.588 108.800 -0.061 0.000 2.225 133 G HA2 -0.116 3.844 3.960 0.000 0.000 0.254 133 G HA3 -0.116 3.844 3.960 0.000 0.000 0.254 133 G C 0.537 175.404 174.900 -0.056 0.000 0.988 133 G CA 0.682 45.749 45.100 -0.054 0.000 0.625 133 G HN 1.763 nan 8.290 nan 0.000 0.527 134 T N 1.451 115.962 114.554 -0.071 0.000 2.902 134 T HA 0.393 4.743 4.350 0.000 0.000 0.301 134 T C 0.388 175.051 174.700 -0.062 0.000 1.012 134 T CA 0.598 62.657 62.100 -0.068 0.000 1.151 134 T CB 1.375 70.187 68.868 -0.094 0.000 0.946 134 T HN 0.445 nan 8.240 nan 0.000 0.542 135 Q N 1.983 121.761 119.800 -0.037 0.000 2.286 135 Q HA 0.378 4.718 4.340 0.000 0.000 0.257 135 Q C -0.888 175.102 176.000 -0.017 0.000 0.941 135 Q CA -0.114 55.678 55.803 -0.018 0.000 0.912 135 Q CB 0.314 29.058 28.738 0.010 0.000 1.192 135 Q HN 0.807 nan 8.270 nan 0.000 0.410 136 c N 2.683 121.273 118.600 -0.016 0.000 2.771 136 c HA 0.684 5.254 4.570 0.000 0.000 0.333 136 c C -0.952 173.150 174.090 0.021 0.000 1.267 136 c CA -1.036 55.287 56.329 -0.011 0.000 1.721 136 c CB 1.073 43.557 42.510 -0.042 0.000 2.222 136 c HN 0.829 nan 8.230 nan 0.000 0.485 137 L N 2.226 123.469 121.223 0.033 0.000 2.287 137 L HA 0.696 5.036 4.340 0.000 0.000 0.287 137 L C -0.776 176.111 176.870 0.027 0.000 1.022 137 L CA 0.036 54.907 54.840 0.051 0.000 0.814 137 L CB 0.286 42.397 42.059 0.086 0.000 1.217 137 L HN 0.560 nan 8.230 nan 0.000 0.420 138 I N 4.232 124.801 120.570 -0.002 0.000 2.441 138 I HA 0.640 4.810 4.170 0.000 0.000 0.295 138 I C -0.271 175.814 176.117 -0.053 0.000 0.994 138 I CA -0.387 60.905 61.300 -0.013 0.000 1.144 138 I CB 1.941 39.932 38.000 -0.016 0.000 1.314 138 I HN 0.731 nan 8.210 nan 0.000 0.445 139 S N 3.198 118.861 115.700 -0.061 0.000 2.588 139 S HA 1.008 5.478 4.470 0.000 0.000 0.275 139 S C -0.521 173.967 174.600 -0.187 0.000 1.130 139 S CA -0.725 57.366 58.200 -0.182 0.000 0.855 139 S CB 2.527 65.574 63.200 -0.254 0.000 1.116 139 S HN 1.145 nan 8.310 nan 0.000 0.472 140 G N -0.396 108.202 108.800 -0.337 0.000 2.313 140 G HA2 0.376 4.336 3.960 0.000 0.000 0.296 140 G HA3 0.376 4.336 3.960 0.000 0.000 0.296 140 G C -1.503 173.179 174.900 -0.365 0.000 1.356 140 G CA -0.806 44.119 45.100 -0.292 0.000 0.833 140 G HN 0.646 nan 8.290 nan 0.000 0.552 141 W N 1.245 122.506 121.300 -0.064 0.000 3.067 141 W HA 0.412 5.072 4.660 -0.000 0.000 0.417 141 W C 1.019 177.557 176.519 0.032 0.000 1.029 141 W CA -0.125 57.136 57.345 -0.139 0.000 1.992 141 W CB 0.883 30.060 29.460 -0.471 0.000 1.122 141 W HN 0.806 nan 8.180 nan 0.000 0.681 142 G N 1.129 110.092 108.800 0.272 0.000 2.621 142 G HA2 -0.048 3.912 3.960 0.000 0.000 0.271 142 G HA3 -0.048 3.912 3.960 0.000 0.000 0.271 142 G C 0.048 175.074 174.900 0.211 0.000 1.236 142 G CA -0.433 44.866 45.100 0.331 0.000 0.958 142 G HN -0.054 nan 8.290 nan 0.000 0.512 143 N N -0.732 118.035 118.700 0.113 0.000 2.356 143 N HA -0.033 4.707 4.740 0.000 0.000 0.252 143 N C 1.540 176.980 175.510 -0.117 0.000 1.241 143 N CA 0.802 53.688 53.050 -0.274 0.000 0.861 143 N CB 0.914 39.211 38.487 -0.316 0.000 1.075 143 N HN 0.483 nan 8.380 nan 0.000 0.461 144 T N -0.679 113.791 114.554 -0.140 0.000 3.086 144 T HA 0.218 4.568 4.350 0.000 0.000 0.250 144 T C 0.169 174.830 174.700 -0.065 0.000 1.074 144 T CA 0.093 62.151 62.100 -0.070 0.000 0.988 144 T CB 0.139 68.979 68.868 -0.048 0.000 0.988 144 T HN 0.195 nan 8.240 nan 0.000 0.530 145 K N 1.682 122.028 120.400 -0.091 0.000 2.259 145 K HA 0.487 4.807 4.320 0.000 0.000 0.252 145 K C 0.807 177.383 176.600 -0.040 0.000 0.936 145 K CA -0.355 55.896 56.287 -0.060 0.000 0.810 145 K CB 2.006 34.464 32.500 -0.070 0.000 1.143 145 K HN 0.203 nan 8.250 nan 0.000 0.427 146 S N -0.456 115.234 115.700 -0.017 0.000 2.458 146 S HA -0.035 4.435 4.470 0.000 0.000 0.223 146 S C 0.644 175.246 174.600 0.003 0.000 1.019 146 S CA -0.106 58.094 58.200 0.000 0.000 0.937 146 S CB -0.017 63.189 63.200 0.009 0.000 0.788 146 S HN 0.522 nan 8.310 nan 0.000 0.511 147 S N 0.551 116.249 115.700 -0.004 0.000 2.745 147 S HA 0.778 5.248 4.470 0.000 0.000 0.283 147 S C 0.077 174.672 174.600 -0.009 0.000 1.170 147 S CA -0.343 57.857 58.200 -0.001 0.000 1.119 147 S CB 0.906 64.108 63.200 0.003 0.000 1.035 147 S HN 1.168 nan 8.310 nan 0.000 0.483 148 G N 1.362 110.155 108.800 -0.011 0.000 2.373 148 G HA2 0.247 4.207 3.960 0.000 0.000 0.634 148 G HA3 0.247 4.207 3.960 0.000 0.000 0.634 148 G C -0.940 173.929 174.900 -0.052 0.000 1.267 148 G CA -0.572 44.517 45.100 -0.019 0.000 1.008 148 G HN 0.936 nan 8.290 nan 0.000 0.497 149 T N 0.414 114.928 114.554 -0.066 0.000 3.050 149 T HA 0.673 5.023 4.350 0.000 0.000 0.310 149 T C -0.729 173.870 174.700 -0.168 0.000 0.978 149 T CA 0.380 62.394 62.100 -0.142 0.000 1.013 149 T CB 1.290 70.148 68.868 -0.016 0.000 1.000 149 T HN 1.438 nan 8.240 nan 0.000 0.447 150 S N 3.305 118.821 115.700 -0.306 0.000 2.736 150 S HA 0.617 5.087 4.470 0.000 0.000 0.285 150 S C -1.628 172.795 174.600 -0.294 0.000 1.163 150 S CA -0.568 57.520 58.200 -0.186 0.000 1.025 150 S CB 0.470 63.621 63.200 -0.081 0.000 1.030 150 S HN 0.521 nan 8.310 nan 0.000 0.486 151 Y N 4.800 125.134 120.300 0.056 0.000 2.320 151 Y HA 0.502 5.052 4.550 -0.000 0.000 0.334 151 Y C -1.606 174.336 175.900 0.071 0.000 1.055 151 Y CA -1.665 56.479 58.100 0.074 0.000 1.143 151 Y CB 0.964 39.476 38.460 0.086 0.000 1.193 151 Y HN 0.511 nan 8.280 nan 0.000 0.477 152 P HA 0.150 nan 4.420 nan 0.000 0.279 152 P C -0.377 177.039 177.300 0.193 0.000 1.252 152 P CA -0.292 62.902 63.100 0.157 0.000 0.811 152 P CB 1.734 33.504 31.700 0.116 0.000 1.035 153 D N -0.283 120.206 120.400 0.147 0.000 2.137 153 D HA -0.022 4.618 4.640 0.000 0.000 0.202 153 D C 0.922 177.361 176.300 0.231 0.000 0.970 153 D CA 1.206 55.289 54.000 0.139 0.000 0.837 153 D CB 0.004 40.858 40.800 0.091 0.000 0.981 153 D HN 0.295 nan 8.370 nan 0.000 0.475 154 V N -0.645 119.396 119.914 0.211 0.000 2.966 154 V HA 0.436 4.556 4.120 0.000 0.000 0.317 154 V C 0.042 176.188 176.094 0.086 0.000 1.070 154 V CA -1.283 61.151 62.300 0.224 0.000 1.008 154 V CB 1.764 33.648 31.823 0.101 0.000 1.070 154 V HN -0.091 nan 8.190 nan 0.000 0.457 155 L N 2.949 124.113 121.223 -0.098 0.000 2.453 155 L HA 0.415 4.755 4.340 0.000 0.000 0.272 155 L C 0.133 176.739 176.870 -0.440 0.000 1.182 155 L CA 0.711 55.133 54.840 -0.697 0.000 0.858 155 L CB -0.020 41.582 42.059 -0.761 0.000 1.120 155 L HN 0.766 nan 8.230 nan 0.000 0.474 156 K N 3.907 124.020 120.400 -0.478 0.000 2.267 156 K HA 0.546 4.866 4.320 0.000 0.000 0.246 156 K C -1.179 175.158 176.600 -0.438 0.000 0.954 156 K CA -0.421 55.646 56.287 -0.367 0.000 0.824 156 K CB 1.730 34.087 32.500 -0.238 0.000 1.167 156 K HN 0.607 nan 8.250 nan 0.000 0.431 157 c N 1.653 119.892 118.600 -0.603 0.000 2.634 157 c HA 0.688 5.258 4.570 0.000 0.000 0.313 157 c C -0.990 172.730 174.090 -0.618 0.000 1.198 157 c CA -0.805 55.115 56.329 -0.682 0.000 1.605 157 c CB 1.344 43.258 42.510 -0.993 0.000 2.196 157 c HN 0.756 nan 8.230 nan 0.000 0.486 158 L N 3.123 124.205 121.223 -0.236 0.000 2.464 158 L HA 0.557 4.897 4.340 0.000 0.000 0.266 158 L C -1.117 175.828 176.870 0.125 0.000 0.965 158 L CA -0.173 54.675 54.840 0.013 0.000 0.833 158 L CB 1.274 43.355 42.059 0.037 0.000 1.296 158 L HN 0.483 nan 8.230 nan 0.000 0.405 159 K N 3.996 124.538 120.400 0.238 0.000 2.201 159 K HA 0.862 5.182 4.320 0.000 0.000 0.278 159 K C -0.834 175.907 176.600 0.235 0.000 1.027 159 K CA -0.294 56.111 56.287 0.196 0.000 0.909 159 K CB 1.683 34.298 32.500 0.192 0.000 1.062 159 K HN 0.758 nan 8.250 nan 0.000 0.465 160 A N 4.508 127.408 122.820 0.133 0.000 2.574 160 A HA 0.593 4.913 4.320 0.000 0.000 0.297 160 A C -2.805 174.722 177.584 -0.094 0.000 1.062 160 A CA -1.365 50.694 52.037 0.037 0.000 0.686 160 A CB 1.912 20.926 19.000 0.024 0.000 1.285 160 A HN 0.387 nan 8.150 nan 0.000 0.403 161 P HA 0.462 nan 4.420 nan 0.000 0.286 161 P C -0.351 176.875 177.300 -0.123 0.000 1.261 161 P CA -0.263 62.742 63.100 -0.158 0.000 0.821 161 P CB 0.801 32.389 31.700 -0.186 0.000 1.013 162 I N 2.503 123.025 120.570 -0.081 0.000 2.710 162 I HA 0.020 4.190 4.170 0.000 0.000 0.286 162 I C 0.851 176.951 176.117 -0.029 0.000 1.181 162 I CA 0.290 61.567 61.300 -0.038 0.000 1.430 162 I CB -0.145 37.758 38.000 -0.162 0.000 1.367 162 I HN 0.148 nan 8.210 nan 0.000 0.577 163 L N 4.949 126.196 121.223 0.041 0.000 2.334 163 L HA 0.365 4.705 4.340 0.000 0.000 0.270 163 L C 0.584 177.478 176.870 0.040 0.000 1.018 163 L CA -0.764 54.091 54.840 0.025 0.000 0.811 163 L CB 1.676 43.757 42.059 0.036 0.000 1.271 163 L HN 0.683 nan 8.230 nan 0.000 0.443 164 S N -0.995 114.718 115.700 0.022 0.000 2.568 164 S HA 0.003 4.473 4.470 0.000 0.000 0.282 164 S C 0.517 175.148 174.600 0.052 0.000 1.338 164 S CA -0.555 57.660 58.200 0.025 0.000 1.045 164 S CB 0.855 64.063 63.200 0.013 0.000 0.873 164 S HN 0.598 nan 8.310 nan 0.000 0.516 165 D N 1.916 122.348 120.400 0.053 0.000 2.149 165 D HA -0.122 4.518 4.640 0.000 0.000 0.198 165 D C 2.310 178.647 176.300 0.061 0.000 0.990 165 D CA 1.892 55.934 54.000 0.070 0.000 0.839 165 D CB -0.666 40.171 40.800 0.061 0.000 0.948 165 D HN 0.776 nan 8.370 nan 0.000 0.460 166 S N 0.395 116.121 115.700 0.043 0.000 2.368 166 S HA -0.190 4.280 4.470 0.000 0.000 0.225 166 S C 2.137 176.760 174.600 0.038 0.000 1.030 166 S CA 1.799 60.021 58.200 0.037 0.000 0.999 166 S CB -0.586 62.629 63.200 0.024 0.000 0.844 166 S HN 0.297 nan 8.310 nan 0.000 0.459 167 S N 0.608 116.329 115.700 0.034 0.000 2.383 167 S HA -0.116 4.354 4.470 0.000 0.000 0.227 167 S C 2.133 176.758 174.600 0.042 0.000 1.026 167 S CA 0.822 59.038 58.200 0.027 0.000 0.981 167 S CB -1.345 61.867 63.200 0.019 0.000 0.818 167 S HN 0.685 nan 8.310 nan 0.000 0.472 168 c N 2.074 120.720 118.600 0.076 0.000 2.432 168 c HA 0.068 4.638 4.570 0.000 0.000 0.277 168 c C 2.717 176.900 174.090 0.156 0.000 1.249 168 c CA 1.240 57.647 56.329 0.129 0.000 1.725 168 c CB -1.222 41.369 42.510 0.135 0.000 2.028 168 c HN 0.680 nan 8.230 nan 0.000 0.477 169 K N 0.591 121.062 120.400 0.117 0.000 2.148 169 K HA -0.059 4.261 4.320 0.000 0.000 0.204 169 K C 2.109 178.759 176.600 0.083 0.000 1.050 169 K CA 1.699 58.058 56.287 0.120 0.000 0.942 169 K CB -0.137 32.417 32.500 0.089 0.000 0.724 169 K HN 0.475 nan 8.250 nan 0.000 0.446 170 S N 1.015 116.741 115.700 0.042 0.000 2.406 170 S HA -0.073 4.397 4.470 0.000 0.000 0.228 170 S C 2.111 176.687 174.600 -0.040 0.000 1.020 170 S CA 0.972 59.177 58.200 0.008 0.000 0.965 170 S CB -0.071 63.127 63.200 -0.003 0.000 0.798 170 S HN 0.393 nan 8.310 nan 0.000 0.488 171 A N 0.406 123.175 122.820 -0.086 0.000 1.930 171 A HA 0.067 4.387 4.320 0.000 0.000 0.217 171 A C 0.462 177.755 177.584 -0.485 0.000 1.175 171 A CA 0.816 52.662 52.037 -0.319 0.000 0.627 171 A CB -0.328 18.405 19.000 -0.445 0.000 0.815 171 A HN 0.559 nan 8.150 nan 0.000 0.443 172 Y N -0.422 119.912 120.300 0.057 0.000 2.662 172 Y HA 0.338 4.888 4.550 -0.000 0.000 0.358 172 Y C -2.737 173.228 175.900 0.108 0.000 1.041 172 Y CA -2.750 55.418 58.100 0.114 0.000 1.184 172 Y CB 0.631 39.202 38.460 0.185 0.000 1.114 172 Y HN 0.099 nan 8.280 nan 0.000 0.650 173 P HA 0.085 nan 4.420 nan 0.000 0.265 173 P C 1.009 178.383 177.300 0.124 0.000 1.193 173 P CA 1.284 64.454 63.100 0.117 0.000 0.765 173 P CB 0.881 32.622 31.700 0.068 0.000 0.823 174 G N 2.769 111.630 108.800 0.101 0.000 2.184 174 G HA2 -0.316 3.644 3.960 0.000 0.000 0.264 174 G HA3 -0.316 3.644 3.960 0.000 0.000 0.264 174 G C 0.679 175.630 174.900 0.085 0.000 0.975 174 G CA 0.324 45.470 45.100 0.075 0.000 0.642 174 G HN 0.577 nan 8.290 nan 0.000 0.536 175 Q N -1.081 118.807 119.800 0.147 0.000 2.211 175 Q HA 0.360 4.700 4.340 0.000 0.000 0.242 175 Q C 0.495 176.624 176.000 0.216 0.000 0.825 175 Q CA -0.188 55.708 55.803 0.155 0.000 0.951 175 Q CB 1.093 29.990 28.738 0.264 0.000 1.130 175 Q HN 0.469 nan 8.270 nan 0.000 0.496 176 I N 2.535 123.231 120.570 0.211 0.000 2.304 176 I HA 0.166 4.336 4.170 0.000 0.000 0.291 176 I C 0.813 177.012 176.117 0.135 0.000 1.018 176 I CA 0.021 61.440 61.300 0.198 0.000 1.260 176 I CB 0.676 38.781 38.000 0.175 0.000 1.390 176 I HN 0.074 nan 8.210 nan 0.000 0.475 177 T N 1.560 116.192 114.554 0.130 0.000 2.884 177 T HA 0.247 4.597 4.350 0.000 0.000 0.277 177 T C 1.263 176.018 174.700 0.091 0.000 0.976 177 T CA -0.130 62.024 62.100 0.090 0.000 0.956 177 T CB 1.137 70.049 68.868 0.073 0.000 1.113 177 T HN 0.561 nan 8.240 nan 0.000 0.554 178 S N 0.084 115.821 115.700 0.062 0.000 2.507 178 S HA -0.045 4.425 4.470 0.000 0.000 0.235 178 S C 0.980 175.622 174.600 0.069 0.000 0.988 178 S CA 0.171 58.403 58.200 0.053 0.000 0.944 178 S CB -0.631 62.579 63.200 0.017 0.000 0.762 178 S HN 0.701 nan 8.310 nan 0.000 0.526 179 N N 0.873 119.630 118.700 0.095 0.000 2.251 179 N HA 0.366 5.106 4.740 0.000 0.000 0.217 179 N C -0.538 175.101 175.510 0.216 0.000 1.124 179 N CA 0.206 53.350 53.050 0.157 0.000 0.843 179 N CB 0.309 38.910 38.487 0.191 0.000 1.024 179 N HN 0.523 nan 8.380 nan 0.000 0.501 180 M N 0.456 120.169 119.600 0.188 0.000 2.530 180 M HA 0.476 4.956 4.480 0.000 0.000 0.307 180 M C -1.066 175.364 176.300 0.217 0.000 1.161 180 M CA -1.019 54.371 55.300 0.150 0.000 0.903 180 M CB 2.275 34.947 32.600 0.120 0.000 1.711 180 M HN -0.035 nan 8.290 nan 0.000 0.451 181 F N -0.853 119.142 119.950 0.074 0.000 2.626 181 F HA 0.829 5.356 4.527 0.000 0.000 0.311 181 F C -1.345 174.501 175.800 0.077 0.000 1.088 181 F CA -1.242 56.796 58.000 0.063 0.000 0.949 181 F CB 0.769 39.805 39.000 0.059 0.000 1.322 181 F HN 0.459 nan 8.300 nan 0.000 0.461 182 c N 2.054 120.798 118.600 0.240 0.000 2.364 182 c HA 0.919 5.490 4.570 0.000 0.000 0.356 182 c C 0.100 174.375 174.090 0.309 0.000 1.201 182 c CA -0.022 56.407 56.329 0.166 0.000 2.227 182 c CB 0.576 43.162 42.510 0.126 0.000 2.387 182 c HN 1.037 nan 8.230 nan 0.000 0.546 183 A N 2.116 125.096 122.820 0.266 0.000 2.476 183 A HA 0.629 4.949 4.320 0.000 0.000 0.280 183 A C -1.503 176.129 177.584 0.080 0.000 1.081 183 A CA -0.367 51.749 52.037 0.131 0.000 0.753 183 A CB 0.327 19.328 19.000 0.003 0.000 1.248 183 A HN 0.788 nan 8.150 nan 0.000 0.424 184 Y N 2.978 123.310 120.300 0.053 0.000 2.383 184 Y HA 0.287 4.837 4.550 -0.000 0.000 0.344 184 Y C 1.326 177.243 175.900 0.028 0.000 0.986 184 Y CA -0.325 57.797 58.100 0.037 0.000 1.175 184 Y CB 1.148 39.628 38.460 0.032 0.000 1.152 184 Y HN 0.663 nan 8.280 nan 0.000 0.511 185 L N 2.245 123.543 121.223 0.126 0.000 2.265 185 L HA -0.179 4.161 4.340 0.000 0.000 0.215 185 L C 1.980 178.895 176.870 0.076 0.000 1.117 185 L CA 1.310 56.193 54.840 0.073 0.000 0.782 185 L CB -0.202 41.879 42.059 0.037 0.000 0.914 185 L HN 0.746 nan 8.230 nan 0.000 0.441 186 E N 0.604 120.867 120.200 0.106 0.000 2.482 186 E HA 0.113 4.463 4.350 0.000 0.000 0.196 186 E C 0.737 177.371 176.600 0.056 0.000 1.047 186 E CA 0.480 56.920 56.400 0.065 0.000 0.869 186 E CB 0.078 29.812 29.700 0.056 0.000 0.836 186 E HN 0.237 nan 8.360 nan 0.000 0.520 187 G N 1.523 110.372 108.800 0.082 0.000 3.391 187 G HA2 -0.188 3.772 3.960 0.000 0.000 0.683 187 G HA3 -0.188 3.772 3.960 0.000 0.000 0.683 187 G C -0.749 174.180 174.900 0.048 0.000 1.071 187 G CA -0.301 44.838 45.100 0.064 0.000 0.904 187 G HN 0.233 nan 8.290 nan 0.000 0.452 188 K N 0.372 120.808 120.400 0.060 0.000 6.165 188 K HA 0.031 4.351 4.320 0.000 0.000 0.850 188 K C -0.719 175.979 176.600 0.164 0.000 2.178 188 K CA 1.168 57.510 56.287 0.093 0.000 1.624 188 K CB -0.365 32.169 32.500 0.057 0.000 2.431 188 K HN 1.091 nan 8.250 nan 0.000 0.245 189 D N 0.207 120.682 120.400 0.124 0.000 2.755 189 D HA 0.253 4.893 4.640 0.000 0.000 0.277 189 D C -1.004 175.362 176.300 0.111 0.000 1.261 189 D CA 0.148 54.230 54.000 0.136 0.000 0.759 189 D CB 1.336 42.202 40.800 0.109 0.000 1.279 189 D HN 0.296 nan 8.370 nan 0.000 0.420 190 S N -0.267 115.516 115.700 0.138 0.000 2.614 190 S HA 0.692 5.162 4.470 0.000 0.000 0.265 190 S C 0.160 174.806 174.600 0.077 0.000 1.303 190 S CA -0.474 57.794 58.200 0.113 0.000 1.000 190 S CB 1.328 64.630 63.200 0.171 0.000 0.935 190 S HN 0.669 nan 8.310 nan 0.000 0.551 191 c N 0.317 118.968 118.600 0.085 0.000 3.335 191 c HA 0.541 5.111 4.570 0.000 0.000 0.356 191 c C -1.180 172.993 174.090 0.137 0.000 1.570 191 c CA -0.527 55.854 56.329 0.086 0.000 1.271 191 c CB 1.069 43.613 42.510 0.057 0.000 1.873 191 c HN 1.002 nan 8.230 nan 0.000 0.439 192 Q N 0.644 120.540 119.800 0.160 0.000 2.263 192 Q HA 0.425 4.765 4.340 0.000 0.000 0.289 192 Q C 0.920 177.121 176.000 0.335 0.000 1.061 192 Q CA 2.119 58.060 55.803 0.229 0.000 0.927 192 Q CB 0.354 29.233 28.738 0.236 0.000 1.154 192 Q HN 1.437 nan 8.270 nan 0.000 0.378 193 G N 2.715 111.699 108.800 0.307 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 0.446 175.568 174.900 0.370 0.000 0.994 193 G CA 0.100 45.425 45.100 0.375 0.000 0.637 193 G HN 0.620 nan 8.290 nan 0.000 0.505 194 D N 0.887 121.441 120.400 0.257 0.000 2.354 194 D HA 0.224 4.864 4.640 0.000 0.000 0.209 194 D C 1.386 177.782 176.300 0.161 0.000 1.015 194 D CA 0.596 54.718 54.000 0.203 0.000 0.867 194 D CB 0.216 41.106 40.800 0.151 0.000 0.933 194 D HN 0.320 nan 8.370 nan 0.000 0.520 195 S N -0.596 115.200 115.700 0.159 0.000 2.561 195 S HA 0.260 4.730 4.470 0.000 0.000 0.294 195 S C 1.560 176.174 174.600 0.024 0.000 1.294 195 S CA 1.013 59.296 58.200 0.138 0.000 1.055 195 S CB 0.794 64.152 63.200 0.263 0.000 0.819 195 S HN 0.491 nan 8.310 nan 0.000 0.503 196 G N 2.024 110.823 108.800 -0.002 0.000 2.253 196 G HA2 -0.203 3.757 3.960 0.000 0.000 0.251 196 G HA3 -0.203 3.757 3.960 0.000 0.000 0.251 196 G C 0.442 175.365 174.900 0.038 0.000 0.998 196 G CA 0.141 45.218 45.100 -0.038 0.000 0.621 196 G HN 1.124 nan 8.290 nan 0.000 0.524 197 G N 0.633 109.482 108.800 0.083 0.000 2.588 197 G HA2 0.666 4.626 3.960 0.000 0.000 0.281 197 G HA3 0.666 4.626 3.960 0.000 0.000 0.281 197 G C -2.183 172.794 174.900 0.129 0.000 1.236 197 G CA -0.434 44.732 45.100 0.109 0.000 0.969 197 G HN 0.331 nan 8.290 nan 0.000 0.504 198 P HA 0.333 nan 4.420 nan 0.000 0.282 198 P C -0.829 176.534 177.300 0.105 0.000 1.249 198 P CA -0.400 62.790 63.100 0.150 0.000 0.806 198 P CB 1.895 33.761 31.700 0.277 0.000 0.984 199 V N 3.489 123.445 119.914 0.070 0.000 2.349 199 V HA 0.218 4.338 4.120 0.000 0.000 0.284 199 V C 0.238 176.346 176.094 0.023 0.000 1.014 199 V CA -0.644 61.660 62.300 0.006 0.000 0.826 199 V CB 1.712 33.495 31.823 -0.066 0.000 1.009 199 V HN 0.266 nan 8.190 nan 0.000 0.431 200 V N 4.089 124.013 119.914 0.016 0.000 2.459 200 V HA 0.486 4.606 4.120 0.000 0.000 0.295 200 V C -0.246 175.836 176.094 -0.019 0.000 1.029 200 V CA -0.303 61.981 62.300 -0.026 0.000 0.874 200 V CB 1.774 33.569 31.823 -0.048 0.000 0.985 200 V HN 0.974 nan 8.190 nan 0.000 0.438 201 c N 2.747 121.323 118.600 -0.041 0.000 2.381 201 c HA 0.473 5.043 4.570 0.000 0.000 0.328 201 c C 0.825 174.891 174.090 -0.041 0.000 1.190 201 c CA -0.876 55.427 56.329 -0.042 0.000 1.369 201 c CB 0.441 42.908 42.510 -0.071 0.000 2.029 201 c HN 1.018 nan 8.230 nan 0.000 0.448 202 S N 1.543 117.228 115.700 -0.025 0.000 3.559 202 S HA -0.115 4.355 4.470 0.000 0.000 0.369 202 S C 1.251 175.835 174.600 -0.028 0.000 0.987 202 S CA 1.563 59.751 58.200 -0.021 0.000 1.187 202 S CB -1.456 61.729 63.200 -0.026 0.000 0.914 202 S HN 2.385 nan 8.310 nan 0.000 0.480 203 G N -0.762 108.019 108.800 -0.032 0.000 2.162 203 G HA2 -0.315 3.645 3.960 0.000 0.000 0.260 203 G HA3 -0.315 3.645 3.960 0.000 0.000 0.260 203 G C 0.007 174.854 174.900 -0.089 0.000 0.976 203 G CA 0.814 45.884 45.100 -0.051 0.000 0.655 203 G HN 0.610 nan 8.290 nan 0.000 0.533 210 Q N 1.941 121.760 119.800 0.032 0.000 2.376 210 Q HA 0.479 4.819 4.340 0.000 0.000 0.206 210 Q C 0.651 176.803 176.000 0.253 0.000 0.921 210 Q CA 0.875 56.717 55.803 0.065 0.000 0.911 210 Q CB 1.511 30.212 28.738 -0.062 0.000 1.032 210 Q HN 0.744 nan 8.270 nan 0.000 0.510 211 G N 0.128 109.094 108.800 0.276 0.000 2.672 211 G HA2 0.664 4.624 3.960 0.000 0.000 0.292 211 G HA3 0.664 4.624 3.960 0.000 0.000 0.292 211 G C -1.289 173.729 174.900 0.197 0.000 1.375 211 G CA -0.614 44.701 45.100 0.358 0.000 0.890 211 G HN 0.020 nan 8.290 nan 0.000 0.476 212 I N 0.846 121.527 120.570 0.185 0.000 2.436 212 I HA 0.259 4.429 4.170 0.000 0.000 0.289 212 I C 0.079 176.326 176.117 0.216 0.000 1.010 212 I CA -1.078 60.316 61.300 0.156 0.000 1.098 212 I CB 2.231 40.281 38.000 0.083 0.000 1.266 212 I HN 0.116 nan 8.210 nan 0.000 0.434 213 V N 5.114 125.176 119.914 0.247 0.000 2.557 213 V HA -0.040 4.080 4.120 0.000 0.000 0.301 213 V C 0.825 176.947 176.094 0.047 0.000 1.026 213 V CA 0.861 63.262 62.300 0.169 0.000 1.137 213 V CB 0.791 32.724 31.823 0.184 0.000 0.917 213 V HN 0.999 nan 8.190 nan 0.000 0.484 214 S N 4.862 120.490 115.700 -0.120 0.000 3.597 214 S HA 0.378 4.848 4.470 0.000 0.000 0.206 214 S C -0.168 174.498 174.600 0.111 0.000 0.948 214 S CA 0.022 58.296 58.200 0.123 0.000 0.863 214 S CB 0.595 63.861 63.200 0.108 0.000 1.015 214 S HN 0.872 nan 8.310 nan 0.000 0.616 215 W N 0.200 121.324 121.300 -0.294 0.000 2.961 215 W HA 0.678 5.338 4.660 0.000 0.000 0.368 215 W C -0.341 175.994 176.519 -0.306 0.000 1.213 215 W CA -0.471 56.711 57.345 -0.271 0.000 1.173 215 W CB 0.332 29.635 29.460 -0.262 0.000 1.487 215 W HN 0.630 nan 8.180 nan 0.000 0.585 216 G N 0.095 108.916 108.800 0.035 0.000 2.489 216 G HA2 0.418 4.378 3.960 0.000 0.000 0.305 216 G HA3 0.418 4.378 3.960 0.000 0.000 0.305 216 G C -1.865 173.167 174.900 0.220 0.000 1.311 216 G CA -0.200 44.815 45.100 -0.141 0.000 0.813 216 G HN 0.678 nan 8.290 nan 0.000 0.480 220 c N -1.150 117.485 118.600 0.059 0.000 3.319 220 c HA 0.813 5.383 4.570 0.000 0.000 0.200 220 c C -0.949 173.171 174.090 0.050 0.000 1.332 220 c CA -0.691 55.670 56.329 0.053 0.000 1.170 220 c CB -0.390 42.149 42.510 0.048 0.000 1.855 220 c HN 0.882 nan 8.230 nan 0.000 0.593 221 Q N 0.683 120.513 119.800 0.050 0.000 2.837 221 Q HA 0.200 4.540 4.340 0.000 0.000 0.239 221 Q C -1.291 174.728 176.000 0.031 0.000 1.001 221 Q CA -0.301 55.525 55.803 0.037 0.000 0.960 221 Q CB 1.059 29.818 28.738 0.036 0.000 1.923 221 Q HN 0.813 nan 8.270 nan 0.000 0.471 222 K N 1.889 122.302 120.400 0.022 0.000 2.524 222 K HA -0.029 4.291 4.320 0.000 0.000 0.279 222 K C 0.141 176.737 176.600 -0.006 0.000 0.993 222 K CA 0.762 57.059 56.287 0.016 0.000 1.030 222 K CB 0.213 32.719 32.500 0.010 0.000 0.891 222 K HN 0.621 nan 8.250 nan 0.000 0.488 223 N N 1.705 120.398 118.700 -0.013 0.000 2.863 223 N HA -0.154 4.586 4.740 0.000 0.000 0.245 223 N C -1.203 174.234 175.510 -0.121 0.000 1.001 223 N CA 1.068 54.085 53.050 -0.055 0.000 0.901 223 N CB -0.491 37.959 38.487 -0.062 0.000 1.124 223 N HN 0.562 nan 8.380 nan 0.000 0.582 224 K N 0.295 120.651 120.400 -0.073 0.000 2.842 224 K HA 0.326 4.646 4.320 0.000 0.000 0.176 224 K C -2.400 174.234 176.600 0.057 0.000 1.080 224 K CA -1.193 55.039 56.287 -0.092 0.000 0.954 224 K CB 1.922 34.407 32.500 -0.024 0.000 1.203 224 K HN 0.145 nan 8.250 nan 0.000 0.611 225 P HA 0.057 nan 4.420 nan 0.000 0.272 225 P C 0.458 177.809 177.300 0.085 0.000 1.240 225 P CA -0.187 62.975 63.100 0.104 0.000 0.791 225 P CB 0.810 32.565 31.700 0.090 0.000 0.978 226 G N -0.125 108.697 108.800 0.036 0.000 2.483 226 G HA2 0.400 4.360 3.960 0.000 0.000 0.248 226 G HA3 0.400 4.360 3.960 0.000 0.000 0.248 226 G C -0.525 174.070 174.900 -0.509 0.000 1.248 226 G CA -0.378 44.572 45.100 -0.250 0.000 0.838 226 G HN 0.338 nan 8.290 nan 0.000 0.566 227 V N 1.642 120.925 119.914 -1.052 0.000 2.483 227 V HA 0.493 4.613 4.120 0.000 0.000 0.295 227 V C -0.932 174.415 176.094 -1.246 0.000 1.035 227 V CA -0.604 61.009 62.300 -1.144 0.000 0.896 227 V CB 0.961 31.671 31.823 -1.854 0.000 0.986 227 V HN 0.634 nan 8.190 nan 0.000 0.447 228 Y N 0.600 120.488 120.300 -0.686 0.000 2.477 228 Y HA 0.472 5.022 4.550 0.000 0.000 0.347 228 Y C 0.693 176.306 175.900 -0.479 0.000 0.981 228 Y CA -0.853 56.854 58.100 -0.656 0.000 1.033 228 Y CB 1.991 39.793 38.460 -1.096 0.000 1.245 228 Y HN 0.548 nan 8.280 nan 0.000 0.455 229 T N 2.720 117.248 114.554 -0.044 0.000 2.888 229 T HA 0.065 4.415 4.350 0.000 0.000 0.301 229 T C -0.011 174.835 174.700 0.243 0.000 1.001 229 T CA -0.454 61.700 62.100 0.090 0.000 1.147 229 T CB 0.210 69.110 68.868 0.053 0.000 0.931 229 T HN 0.395 nan 8.240 nan 0.000 0.541 230 K N 3.774 124.406 120.400 0.388 0.000 2.219 230 K HA 0.237 4.557 4.320 0.000 0.000 0.280 230 K C 0.948 177.809 176.600 0.435 0.000 1.104 230 K CA -0.348 56.247 56.287 0.514 0.000 0.925 230 K CB -0.023 32.732 32.500 0.425 0.000 1.261 230 K HN 0.377 nan 8.250 nan 0.000 0.445 231 V N 3.562 123.702 119.914 0.377 0.000 2.490 231 V HA -0.323 3.797 4.120 0.000 0.000 0.250 231 V C 2.315 178.579 176.094 0.282 0.000 1.061 231 V CA 1.796 64.300 62.300 0.340 0.000 1.064 231 V CB -0.939 31.016 31.823 0.220 0.000 0.670 231 V HN 1.017 nan 8.190 nan 0.000 0.461 232 c N 0.511 119.212 118.600 0.168 0.000 2.419 232 c HA -0.094 4.476 4.570 0.000 0.000 0.281 232 c C 2.277 176.395 174.090 0.047 0.000 1.336 232 c CA 0.671 57.049 56.329 0.081 0.000 1.770 232 c CB -1.619 40.901 42.510 0.018 0.000 1.929 232 c HN 0.573 nan 8.230 nan 0.000 0.509 233 N N 0.013 118.713 118.700 0.000 0.000 2.512 233 N HA 0.018 4.758 4.740 0.000 0.000 0.183 233 N C 0.702 175.990 175.510 -0.370 0.000 1.073 233 N CA 1.043 53.950 53.050 -0.238 0.000 0.911 233 N CB -0.388 37.836 38.487 -0.438 0.000 0.964 233 N HN 0.766 nan 8.380 nan 0.000 0.447 234 Y N -1.157 119.213 120.300 0.116 0.000 2.500 234 Y HA 0.252 4.802 4.550 -0.000 0.000 0.246 234 Y C 1.775 177.823 175.900 0.246 0.000 1.146 234 Y CA -0.253 57.974 58.100 0.211 0.000 1.230 234 Y CB 0.346 38.951 38.460 0.242 0.000 1.214 234 Y HN -0.202 nan 8.280 nan 0.000 0.526 235 V N -0.807 119.248 119.914 0.235 0.000 2.343 235 V HA -0.290 3.830 4.120 0.000 0.000 0.247 235 V C 2.422 178.595 176.094 0.132 0.000 1.051 235 V CA 2.353 64.748 62.300 0.159 0.000 1.036 235 V CB -0.624 31.250 31.823 0.085 0.000 0.654 235 V HN 0.451 nan 8.190 nan 0.000 0.451 236 S N -1.396 114.381 115.700 0.128 0.000 2.383 236 S HA -0.256 4.214 4.470 0.000 0.000 0.227 236 S C 1.675 176.354 174.600 0.132 0.000 1.026 236 S CA 1.741 59.997 58.200 0.094 0.000 0.981 236 S CB -0.476 62.772 63.200 0.081 0.000 0.818 236 S HN 0.727 nan 8.310 nan 0.000 0.472 237 W N 1.846 123.182 121.300 0.060 0.000 2.358 237 W HA -0.015 4.645 4.660 0.000 0.000 0.303 237 W C 1.712 178.246 176.519 0.025 0.000 1.208 237 W CA 1.433 58.822 57.345 0.073 0.000 1.274 237 W CB -0.472 29.111 29.460 0.205 0.000 1.138 237 W HN 0.301 nan 8.180 nan 0.000 0.515 238 I N 0.844 121.446 120.570 0.054 0.000 2.179 238 I HA -0.342 3.828 4.170 0.000 0.000 0.242 238 I C 2.352 178.241 176.117 -0.380 0.000 1.088 238 I CA 1.770 62.910 61.300 -0.266 0.000 1.357 238 I CB -0.604 37.400 38.000 0.008 0.000 1.051 238 I HN -0.061 nan 8.210 nan 0.000 0.409 239 K N 0.160 120.436 120.400 -0.207 0.000 2.057 239 K HA -0.255 4.065 4.320 0.000 0.000 0.207 239 K C 2.170 178.606 176.600 -0.273 0.000 1.049 239 K CA 1.460 57.617 56.287 -0.217 0.000 0.931 239 K CB -0.199 32.234 32.500 -0.112 0.000 0.714 239 K HN 0.148 nan 8.250 nan 0.000 0.440 240 Q N 0.598 120.247 119.800 -0.251 0.000 2.123 240 Q HA -0.080 4.260 4.340 0.000 0.000 0.199 240 Q C 1.755 177.545 176.000 -0.350 0.000 0.966 240 Q CA 1.854 57.517 55.803 -0.234 0.000 0.845 240 Q CB -0.113 28.540 28.738 -0.141 0.000 0.907 240 Q HN 0.178 nan 8.270 nan 0.000 0.439 241 T N 0.696 114.905 114.554 -0.575 0.000 2.777 241 T HA -0.071 4.279 4.350 0.000 0.000 0.266 241 T C 1.460 175.765 174.700 -0.660 0.000 1.040 241 T CA 1.083 62.783 62.100 -0.666 0.000 1.141 241 T CB -0.137 68.043 68.868 -1.147 0.000 0.868 241 T HN 0.160 nan 8.240 nan 0.000 0.444 242 I N 2.029 122.075 120.570 -0.872 0.000 2.208 242 I HA -0.096 4.074 4.170 0.000 0.000 0.245 242 I C 2.724 178.504 176.117 -0.561 0.000 1.097 242 I CA 0.594 61.164 61.300 -1.216 0.000 1.363 242 I CB -1.477 35.793 38.000 -1.216 0.000 1.051 242 I HN 0.189 nan 8.210 nan 0.000 0.413 243 A N -0.088 122.515 122.820 -0.362 0.000 2.119 243 A HA -0.065 4.255 4.320 0.000 0.000 0.217 243 A C 2.098 179.620 177.584 -0.103 0.000 1.153 243 A CA 1.352 53.287 52.037 -0.169 0.000 0.692 243 A CB -0.648 18.268 19.000 -0.140 0.000 0.799 243 A HN 0.516 nan 8.150 nan 0.000 0.458 244 S N -0.634 114.986 115.700 -0.134 0.000 2.614 244 S HA 0.262 4.732 4.470 0.000 0.000 0.230 244 S C 0.298 174.894 174.600 -0.007 0.000 0.952 244 S CA -0.673 57.487 58.200 -0.067 0.000 0.949 244 S CB -0.151 62.998 63.200 -0.084 0.000 0.786 244 S HN 0.483 nan 8.310 nan 0.000 0.478 245 N N 0.000 118.731 118.700 0.052 0.000 1.763 245 N HA 0.000 4.740 4.740 0.000 0.000 0.220 245 N CA 0.000 53.162 53.050 0.186 0.000 0.885 245 N CB 0.000 38.672 38.487 0.308 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667