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 1aq7_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSAYPGQ ITSNMFcAYL EGKDScQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GSXGcQKNKP GVYTKVcNYV SWIKQTIASN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.126 176.117 0.015 0.000 1.063 16 I CA 0.000 61.312 61.300 0.021 0.000 1.566 16 I CB 0.000 37.970 38.000 -0.050 0.000 1.214 17 V N 4.678 124.612 119.914 0.032 0.000 2.498 17 V HA 0.571 4.688 4.120 -0.005 0.000 0.279 17 V C 1.346 177.452 176.094 0.020 0.000 1.048 17 V CA 0.846 63.159 62.300 0.022 0.000 0.967 17 V CB 1.262 33.102 31.823 0.028 0.000 0.988 17 V HN 1.120 nan 8.190 nan 0.000 0.473 18 G N 3.723 112.528 108.800 0.009 0.000 2.203 18 G HA2 -0.194 3.763 3.960 -0.005 0.000 0.263 18 G HA3 -0.194 3.763 3.960 -0.005 0.000 0.263 18 G C 0.595 175.513 174.900 0.031 0.000 1.012 18 G CA 0.456 45.560 45.100 0.007 0.000 0.749 18 G HN 1.265 nan 8.290 nan 0.000 0.512 19 G N -0.516 108.301 108.800 0.027 0.000 2.666 19 G HA2 0.805 4.761 3.960 -0.005 0.000 0.207 19 G HA3 0.805 4.761 3.960 -0.005 0.000 0.207 19 G C -0.225 174.746 174.900 0.118 0.000 1.481 19 G CA -0.142 44.978 45.100 0.033 0.000 1.071 19 G HN 1.570 nan 8.290 nan 0.000 0.572 20 Y N -3.647 116.636 120.300 -0.029 0.000 2.641 20 Y HA 0.565 5.108 4.550 -0.010 0.000 0.333 20 Y C -0.377 175.499 175.900 -0.040 0.000 1.174 20 Y CA -1.351 56.732 58.100 -0.028 0.000 1.057 20 Y CB 0.285 38.731 38.460 -0.024 0.000 1.322 20 Y HN 0.469 nan 8.280 nan 0.000 0.457 21 T N 1.800 116.404 114.554 0.082 0.000 2.829 21 T HA 0.038 4.385 4.350 -0.005 0.000 0.293 21 T C 0.922 175.639 174.700 0.028 0.000 0.970 21 T CA 0.062 62.162 62.100 -0.001 0.000 1.168 21 T CB 0.295 69.194 68.868 0.050 0.000 0.911 21 T HN 0.906 nan 8.240 nan 0.000 0.535 22 c N 2.667 121.178 118.600 -0.148 0.000 2.429 22 c HA 0.327 4.894 4.570 -0.005 0.000 0.277 22 c C 1.720 175.825 174.090 0.024 0.000 1.262 22 c CA 0.535 56.805 56.329 -0.098 0.000 1.733 22 c CB -1.657 40.731 42.510 -0.204 0.000 2.010 22 c HN 1.278 nan 8.230 nan 0.000 0.483 23 G N -0.738 108.064 108.800 0.004 0.000 2.906 23 G HA2 0.405 4.362 3.960 -0.005 0.000 0.686 23 G HA3 0.405 4.362 3.960 -0.005 0.000 0.686 23 G C -0.378 174.526 174.900 0.008 0.000 1.170 23 G CA -0.474 44.641 45.100 0.024 0.000 0.775 23 G HN 1.150 nan 8.290 nan 0.000 0.630 24 A N 2.539 125.372 122.820 0.022 0.000 2.558 24 A HA 0.376 4.693 4.320 -0.005 0.000 0.262 24 A C 1.538 179.131 177.584 0.015 0.000 1.049 24 A CA 1.307 53.360 52.037 0.027 0.000 0.804 24 A CB -0.406 18.613 19.000 0.032 0.000 0.957 24 A HN 2.047 nan 8.150 nan 0.000 0.520 25 N N 1.198 119.903 118.700 0.009 0.000 2.725 25 N HA -0.190 4.547 4.740 -0.005 0.000 0.249 25 N C 0.796 176.288 175.510 -0.030 0.000 1.103 25 N CA 1.528 54.573 53.050 -0.008 0.000 0.707 25 N CB -1.831 36.663 38.487 0.012 0.000 1.043 25 N HN 1.077 nan 8.380 nan 0.000 0.553 26 T N -3.805 110.723 114.554 -0.043 0.000 3.148 26 T HA 0.246 4.593 4.350 -0.005 0.000 0.253 26 T C 0.800 175.453 174.700 -0.079 0.000 1.134 26 T CA 0.284 62.364 62.100 -0.032 0.000 1.051 26 T CB 0.375 69.239 68.868 -0.008 0.000 0.959 26 T HN 0.063 nan 8.240 nan 0.000 0.525 27 V N 2.847 122.651 119.914 -0.184 0.000 2.464 27 V HA 0.267 4.384 4.120 -0.005 0.000 0.255 27 V C -1.652 174.142 176.094 -0.499 0.000 0.946 27 V CA -1.604 60.429 62.300 -0.445 0.000 0.988 27 V CB 1.269 32.774 31.823 -0.530 0.000 1.210 27 V HN 0.106 nan 8.190 nan 0.000 0.523 28 P HA -0.202 nan 4.420 nan 0.000 0.220 28 P C 1.156 178.427 177.300 -0.047 0.000 1.144 28 P CA 1.642 64.694 63.100 -0.080 0.000 0.800 28 P CB 0.065 31.787 31.700 0.037 0.000 0.772 29 Y N -1.131 119.187 120.300 0.030 0.000 2.523 29 Y HA 0.334 4.881 4.550 -0.005 0.000 0.279 29 Y C 1.295 177.220 175.900 0.041 0.000 1.139 29 Y CA -0.949 57.173 58.100 0.036 0.000 1.296 29 Y CB -1.359 37.118 38.460 0.028 0.000 1.045 29 Y HN -0.118 nan 8.280 nan 0.000 0.538 30 Q N 2.747 122.343 119.800 -0.339 0.000 2.313 30 Q HA 0.431 4.767 4.340 -0.005 0.000 0.266 30 Q C -0.502 175.530 176.000 0.054 0.000 0.989 30 Q CA -0.381 55.333 55.803 -0.148 0.000 0.890 30 Q CB 1.235 29.780 28.738 -0.322 0.000 1.200 30 Q HN 0.347 nan 8.270 nan 0.000 0.396 31 V N 0.618 120.613 119.914 0.135 0.000 3.074 31 V HA 0.846 4.962 4.120 -0.005 0.000 0.314 31 V C -0.799 175.428 176.094 0.222 0.000 1.117 31 V CA -0.741 61.654 62.300 0.159 0.000 1.014 31 V CB 2.059 33.930 31.823 0.080 0.000 1.057 31 V HN 0.721 nan 8.190 nan 0.000 0.438 32 S N 2.559 118.318 115.700 0.097 0.000 2.478 32 S HA 0.692 5.159 4.470 -0.005 0.000 0.312 32 S C -0.669 173.820 174.600 -0.185 0.000 1.094 32 S CA -0.727 57.481 58.200 0.014 0.000 1.081 32 S CB 0.605 63.642 63.200 -0.271 0.000 1.007 32 S HN 0.793 nan 8.310 nan 0.000 0.475 33 L N 5.373 126.367 121.223 -0.383 0.000 2.290 33 L HA 0.477 4.814 4.340 -0.005 0.000 0.284 33 L C 0.773 177.219 176.870 -0.706 0.000 1.078 33 L CA -0.559 53.902 54.840 -0.630 0.000 0.815 33 L CB 0.685 42.127 42.059 -1.029 0.000 1.162 33 L HN 0.676 nan 8.230 nan 0.000 0.435 38 G N 0.649 109.313 108.800 -0.228 0.000 2.175 38 G HA2 -0.131 3.826 3.960 -0.005 0.000 0.244 38 G HA3 -0.131 3.826 3.960 -0.005 0.000 0.244 38 G C -0.171 174.809 174.900 0.134 0.000 0.982 38 G CA 0.808 45.902 45.100 -0.010 0.000 0.641 38 G HN 2.064 nan 8.290 nan 0.000 0.527 39 Y N -3.057 117.225 120.300 -0.031 0.000 2.661 39 Y HA 0.632 5.178 4.550 -0.006 0.000 0.339 39 Y C -0.515 175.402 175.900 0.029 0.000 1.186 39 Y CA -1.340 56.746 58.100 -0.024 0.000 1.137 39 Y CB 0.022 38.467 38.460 -0.025 0.000 1.354 39 Y HN 0.538 nan 8.280 nan 0.000 0.469 40 H N 2.916 121.967 119.070 -0.032 0.000 2.886 40 H HA 0.352 4.906 4.556 -0.005 0.000 0.329 40 H C -0.100 175.257 175.328 0.048 0.000 1.044 40 H CA 0.468 56.428 56.048 -0.147 0.000 1.456 40 H CB 0.549 30.163 29.762 -0.246 0.000 1.464 40 H HN 0.674 nan 8.280 nan 0.000 0.573 41 F N 0.969 120.465 119.950 -0.757 0.000 2.871 41 F HA 0.450 4.974 4.527 -0.005 0.000 0.344 41 F C -0.643 174.873 175.800 -0.474 0.000 1.078 41 F CA -0.760 56.959 58.000 -0.468 0.000 1.149 41 F CB -0.105 38.749 39.000 -0.243 0.000 1.087 41 F HN 0.493 nan 8.300 nan 0.000 0.557 42 c N 0.424 118.309 118.600 -1.191 0.000 3.292 42 c HA 0.751 5.318 4.570 -0.005 0.000 0.338 42 c C 0.535 174.452 174.090 -0.287 0.000 1.323 42 c CA -0.582 55.393 56.329 -0.590 0.000 1.232 42 c CB 1.176 43.368 42.510 -0.530 0.000 1.517 42 c HN 0.702 nan 8.230 nan 0.000 0.470 43 G N -0.138 108.659 108.800 -0.005 0.000 2.552 43 G HA2 0.839 4.796 3.960 -0.005 0.000 0.318 43 G HA3 0.839 4.796 3.960 -0.005 0.000 0.318 43 G C -0.363 174.551 174.900 0.024 0.000 1.240 43 G CA 0.151 45.328 45.100 0.129 0.000 1.002 43 G HN 1.476 nan 8.290 nan 0.000 0.493 44 G N -1.632 107.209 108.800 0.069 0.000 2.576 44 G HA2 0.523 4.480 3.960 -0.005 0.000 0.290 44 G HA3 0.523 4.480 3.960 -0.005 0.000 0.290 44 G C -1.325 173.640 174.900 0.109 0.000 1.442 44 G CA -0.345 44.790 45.100 0.058 0.000 0.792 44 G HN 0.854 nan 8.290 nan 0.000 0.491 45 S N -0.469 115.306 115.700 0.125 0.000 2.532 45 S HA 0.533 4.999 4.470 -0.005 0.000 0.299 45 S C -0.723 173.974 174.600 0.161 0.000 1.105 45 S CA -0.520 57.792 58.200 0.186 0.000 1.018 45 S CB 1.728 65.037 63.200 0.183 0.000 1.021 45 S HN 0.723 nan 8.310 nan 0.000 0.483 46 L N 4.886 126.221 121.223 0.187 0.000 2.313 46 L HA 0.446 4.782 4.340 -0.005 0.000 0.282 46 L C 0.633 177.586 176.870 0.138 0.000 1.092 46 L CA 0.200 55.133 54.840 0.154 0.000 0.831 46 L CB 0.157 42.304 42.059 0.147 0.000 1.159 46 L HN 0.821 nan 8.230 nan 0.000 0.442 47 I N 0.981 121.629 120.570 0.131 0.000 4.035 47 I HA 0.418 4.585 4.170 -0.005 0.000 0.321 47 I C -0.194 175.977 176.117 0.091 0.000 1.289 47 I CA -0.161 61.194 61.300 0.092 0.000 1.236 47 I CB 0.010 38.054 38.000 0.074 0.000 1.076 47 I HN 0.670 nan 8.210 nan 0.000 0.418 48 N N 0.011 118.790 118.700 0.132 0.000 3.185 48 N HA 0.036 4.773 4.740 -0.005 0.000 0.238 48 N C 0.331 175.921 175.510 0.134 0.000 1.451 48 N CA -0.037 53.088 53.050 0.125 0.000 0.888 48 N CB 0.768 39.332 38.487 0.129 0.000 1.413 48 N HN -0.071 nan 8.380 nan 0.000 0.511 49 S N -1.202 114.561 115.700 0.105 0.000 2.488 49 S HA -0.226 4.241 4.470 -0.005 0.000 0.246 49 S C 0.889 175.525 174.600 0.059 0.000 0.992 49 S CA 1.709 59.954 58.200 0.075 0.000 0.963 49 S CB -0.342 62.892 63.200 0.056 0.000 0.754 49 S HN 0.714 nan 8.310 nan 0.000 0.519 50 Q N -1.343 118.515 119.800 0.097 0.000 2.103 50 Q HA 0.322 4.659 4.340 -0.005 0.000 0.219 50 Q C -1.437 174.427 176.000 -0.226 0.000 0.784 50 Q CA -0.458 55.313 55.803 -0.054 0.000 1.014 50 Q CB 0.763 29.451 28.738 -0.083 0.000 1.183 50 Q HN 0.652 nan 8.270 nan 0.000 0.469 51 W N -0.199 121.102 121.300 0.002 0.000 2.915 51 W HA 0.612 5.268 4.660 -0.006 0.000 0.337 51 W C -0.993 175.532 176.519 0.010 0.000 1.102 51 W CA -0.661 56.682 57.345 -0.003 0.000 1.224 51 W CB 1.627 31.075 29.460 -0.020 0.000 1.416 51 W HN -0.324 nan 8.180 nan 0.000 0.503 52 V N 3.208 123.269 119.914 0.246 0.000 2.656 52 V HA 0.528 4.645 4.120 -0.005 0.000 0.307 52 V C -0.636 175.562 176.094 0.173 0.000 1.051 52 V CA -1.132 61.265 62.300 0.161 0.000 0.893 52 V CB 1.786 33.657 31.823 0.079 0.000 0.999 52 V HN 0.291 nan 8.190 nan 0.000 0.426 53 V N 3.528 123.526 119.914 0.140 0.000 2.427 53 V HA 0.752 4.868 4.120 -0.005 0.000 0.286 53 V C 0.220 176.366 176.094 0.086 0.000 1.034 53 V CA 0.212 62.587 62.300 0.126 0.000 0.893 53 V CB 1.560 33.453 31.823 0.116 0.000 0.982 53 V HN 0.973 nan 8.190 nan 0.000 0.452 54 S N 2.652 118.390 115.700 0.063 0.000 2.880 54 S HA 0.867 5.334 4.470 -0.005 0.000 0.308 54 S C -0.633 173.937 174.600 -0.049 0.000 1.195 54 S CA 0.092 58.292 58.200 0.001 0.000 0.866 54 S CB 1.677 64.861 63.200 -0.027 0.000 1.254 54 S HN 1.099 nan 8.310 nan 0.000 0.571 55 A N 0.557 123.286 122.820 -0.152 0.000 2.304 55 A HA 0.743 5.060 4.320 -0.005 0.000 0.301 55 A C 1.107 178.510 177.584 -0.301 0.000 1.132 55 A CA 0.174 52.053 52.037 -0.265 0.000 0.819 55 A CB 0.432 19.129 19.000 -0.505 0.000 1.094 55 A HN 1.323 nan 8.150 nan 0.000 0.492 56 A N 0.823 123.407 122.820 -0.394 0.000 2.067 56 A HA -0.122 4.195 4.320 -0.005 0.000 0.219 56 A C 1.661 178.982 177.584 -0.438 0.000 1.158 56 A CA 1.631 53.355 52.037 -0.521 0.000 0.661 56 A CB -0.923 17.426 19.000 -1.084 0.000 0.801 56 A HN 1.054 nan 8.150 nan 0.000 0.452 57 H N -2.630 116.256 119.070 -0.307 0.000 2.556 57 H HA 0.040 4.592 4.556 -0.006 0.000 0.268 57 H C 0.802 176.189 175.328 0.099 0.000 0.996 57 H CA 1.020 57.068 56.048 0.000 0.000 1.157 57 H CB -0.451 29.386 29.762 0.124 0.000 1.355 57 H HN 0.378 nan 8.280 nan 0.000 0.597 58 c N 1.581 120.106 118.600 -0.125 0.000 2.614 58 c HA 0.146 4.713 4.570 -0.005 0.000 0.299 58 c C 0.483 174.681 174.090 0.179 0.000 1.293 58 c CA -0.758 55.605 56.329 0.057 0.000 1.713 58 c CB -2.406 40.048 42.510 -0.095 0.000 1.890 58 c HN 0.525 nan 8.230 nan 0.000 0.602 59 Y N 3.359 123.691 120.300 0.053 0.000 2.326 59 Y HA 0.543 5.090 4.550 -0.005 0.000 0.333 59 Y C 0.284 176.198 175.900 0.022 0.000 1.240 59 Y CA 0.041 58.171 58.100 0.051 0.000 1.365 59 Y CB 0.328 38.807 38.460 0.032 0.000 1.289 59 Y HN 0.500 nan 8.280 nan 0.000 0.548 60 K N 1.632 121.388 120.400 -1.074 0.000 2.801 60 K HA 0.322 4.639 4.320 -0.005 0.000 0.287 60 K C -1.627 174.487 176.600 -0.810 0.000 1.084 60 K CA -0.775 55.111 56.287 -0.670 0.000 0.901 60 K CB 0.069 32.307 32.500 -0.437 0.000 1.405 60 K HN 0.507 nan 8.250 nan 0.000 0.378 61 S N 0.214 115.676 115.700 -0.397 0.000 2.593 61 S HA 0.465 4.932 4.470 -0.005 0.000 0.269 61 S C 0.976 175.450 174.600 -0.209 0.000 1.334 61 S CA 0.594 58.652 58.200 -0.237 0.000 1.015 61 S CB 0.807 63.975 63.200 -0.054 0.000 0.912 61 S HN 1.329 nan 8.310 nan 0.000 0.541 62 G N 1.040 109.753 108.800 -0.146 0.000 2.283 62 G HA2 -0.258 3.699 3.960 -0.005 0.000 0.280 62 G HA3 -0.258 3.699 3.960 -0.005 0.000 0.280 62 G C 0.016 174.838 174.900 -0.129 0.000 1.029 62 G CA 0.000 45.028 45.100 -0.120 0.000 0.840 62 G HN 0.618 nan 8.290 nan 0.000 0.505 63 I N -0.226 120.265 120.570 -0.131 0.000 2.692 63 I HA 0.169 4.336 4.170 -0.005 0.000 0.284 63 I C 0.874 176.947 176.117 -0.074 0.000 1.159 63 I CA 0.283 61.545 61.300 -0.064 0.000 1.423 63 I CB 1.178 39.174 38.000 -0.006 0.000 1.380 63 I HN 0.310 nan 8.210 nan 0.000 0.580 64 Q N 6.151 125.902 119.800 -0.081 0.000 2.357 64 Q HA 0.377 4.714 4.340 -0.005 0.000 0.266 64 Q C -1.444 174.466 176.000 -0.151 0.000 1.021 64 Q CA -0.704 55.031 55.803 -0.115 0.000 0.784 64 Q CB 1.537 30.187 28.738 -0.147 0.000 1.243 64 Q HN 0.509 nan 8.270 nan 0.000 0.465 65 V N 4.787 124.635 119.914 -0.109 0.000 2.555 65 V HA 0.281 4.398 4.120 -0.005 0.000 0.286 65 V C 0.179 176.224 176.094 -0.083 0.000 1.044 65 V CA 0.014 62.254 62.300 -0.101 0.000 1.026 65 V CB 0.873 32.662 31.823 -0.057 0.000 0.981 65 V HN 0.722 nan 8.190 nan 0.000 0.480 66 R N 4.860 125.292 120.500 -0.113 0.000 2.337 66 R HA 0.600 4.937 4.340 -0.005 0.000 0.319 66 R C -1.292 175.049 176.300 0.070 0.000 0.954 66 R CA -0.638 55.438 56.100 -0.040 0.000 0.840 66 R CB 1.233 31.330 30.300 -0.339 0.000 1.164 66 R HN 0.484 nan 8.270 nan 0.000 0.472 70 E N 0.189 120.479 120.200 0.150 0.000 2.283 70 E HA 0.462 4.809 4.350 -0.005 0.000 0.271 70 E C 0.070 176.847 176.600 0.296 0.000 1.031 70 E CA -0.271 56.226 56.400 0.161 0.000 0.868 70 E CB 2.603 32.314 29.700 0.018 0.000 1.094 70 E HN 0.186 nan 8.360 nan 0.000 0.401 71 D N 0.265 120.821 120.400 0.261 0.000 2.971 71 D HA -0.072 4.565 4.640 -0.005 0.000 0.221 71 D C -0.262 176.254 176.300 0.359 0.000 1.406 71 D CA -0.070 54.121 54.000 0.319 0.000 1.328 71 D CB 0.249 41.140 40.800 0.153 0.000 1.369 71 D HN 0.228 nan 8.370 nan 0.000 0.364 72 N N 0.997 119.793 118.700 0.160 0.000 2.558 72 N HA 0.133 4.870 4.740 -0.005 0.000 0.233 72 N C 0.823 176.299 175.510 -0.055 0.000 1.038 72 N CA -0.174 52.929 53.050 0.090 0.000 0.934 72 N CB 0.567 39.091 38.487 0.062 0.000 1.175 72 N HN 0.278 nan 8.380 nan 0.000 0.512 73 I N 0.885 121.287 120.570 -0.279 0.000 2.700 73 I HA -0.054 4.113 4.170 -0.005 0.000 0.261 73 I C 1.158 177.140 176.117 -0.225 0.000 1.219 73 I CA 0.930 61.958 61.300 -0.453 0.000 1.463 73 I CB -0.430 36.985 38.000 -0.974 0.000 1.092 73 I HN 0.307 nan 8.210 nan 0.000 0.452 74 N N 0.690 119.316 118.700 -0.123 0.000 2.412 74 N HA 0.169 4.905 4.740 -0.005 0.000 0.184 74 N C -0.158 175.343 175.510 -0.016 0.000 1.101 74 N CA 0.360 53.377 53.050 -0.054 0.000 0.881 74 N CB 1.056 39.531 38.487 -0.021 0.000 0.969 74 N HN 0.268 nan 8.380 nan 0.000 0.459 75 V N 1.160 121.069 119.914 -0.008 0.000 2.638 75 V HA 0.260 4.377 4.120 -0.005 0.000 0.306 75 V C 0.018 176.129 176.094 0.028 0.000 1.052 75 V CA -0.890 61.419 62.300 0.014 0.000 0.885 75 V CB 2.725 34.558 31.823 0.017 0.000 0.999 75 V HN -0.299 nan 8.190 nan 0.000 0.424 76 V N 4.330 124.264 119.914 0.034 0.000 2.415 76 V HA 0.149 4.266 4.120 -0.005 0.000 0.267 76 V C 1.134 177.229 176.094 0.002 0.000 1.042 76 V CA 0.322 62.637 62.300 0.026 0.000 1.000 76 V CB 0.633 32.458 31.823 0.003 0.000 1.015 76 V HN 1.017 nan 8.190 nan 0.000 0.478 77 E N 3.679 123.880 120.200 0.002 0.000 2.452 77 E HA 0.218 4.565 4.350 -0.005 0.000 0.197 77 E C 1.664 178.253 176.600 -0.018 0.000 1.022 77 E CA 0.638 57.038 56.400 -0.000 0.000 0.890 77 E CB 0.588 30.298 29.700 0.017 0.000 0.918 77 E HN 1.048 nan 8.360 nan 0.000 0.496 78 G N 1.771 110.545 108.800 -0.044 0.000 2.213 78 G HA2 -0.272 3.685 3.960 -0.005 0.000 0.226 78 G HA3 -0.272 3.685 3.960 -0.005 0.000 0.226 78 G C 0.679 175.543 174.900 -0.060 0.000 0.992 78 G CA 0.224 45.288 45.100 -0.059 0.000 0.632 78 G HN 0.304 nan 8.290 nan 0.000 0.511 79 N N 0.507 119.182 118.700 -0.042 0.000 2.205 79 N HA 0.317 5.054 4.740 -0.005 0.000 0.201 79 N C 0.267 175.758 175.510 -0.032 0.000 1.128 79 N CA -0.069 52.963 53.050 -0.029 0.000 0.867 79 N CB 0.477 38.962 38.487 -0.003 0.000 0.996 79 N HN 0.506 nan 8.380 nan 0.000 0.503 80 E N 0.976 121.137 120.200 -0.065 0.000 2.374 80 E HA 0.219 4.566 4.350 -0.005 0.000 0.260 80 E C -0.376 176.135 176.600 -0.148 0.000 1.101 80 E CA 0.150 56.519 56.400 -0.053 0.000 0.907 80 E CB 0.724 30.411 29.700 -0.021 0.000 1.014 80 E HN 0.081 nan 8.360 nan 0.000 0.427 81 Q N 1.336 121.127 119.800 -0.017 0.000 2.294 81 Q HA 0.311 4.648 4.340 -0.005 0.000 0.264 81 Q C -1.331 174.809 176.000 0.233 0.000 0.992 81 Q CA -0.538 55.258 55.803 -0.011 0.000 0.747 81 Q CB 1.053 29.802 28.738 0.019 0.000 1.262 81 Q HN 0.357 nan 8.270 nan 0.000 0.452 82 F N 3.542 123.470 119.950 -0.038 0.000 2.391 82 F HA 0.492 5.015 4.527 -0.006 0.000 0.359 82 F C 0.185 175.958 175.800 -0.046 0.000 1.122 82 F CA -1.186 56.786 58.000 -0.046 0.000 1.120 82 F CB 0.413 39.385 39.000 -0.048 0.000 1.142 82 F HN 0.341 nan 8.300 nan 0.000 0.483 83 I N 2.260 122.907 120.570 0.129 0.000 2.447 83 I HA 0.222 4.389 4.170 -0.005 0.000 0.287 83 I C 0.029 176.140 176.117 -0.010 0.000 1.023 83 I CA -0.587 60.736 61.300 0.039 0.000 1.083 83 I CB 1.892 39.898 38.000 0.009 0.000 1.245 83 I HN 0.317 nan 8.210 nan 0.000 0.434 84 S N 4.057 119.744 115.700 -0.022 0.000 2.560 84 S HA 0.351 4.818 4.470 -0.005 0.000 0.284 84 S C 0.411 174.966 174.600 -0.076 0.000 1.327 84 S CA -0.612 57.558 58.200 -0.050 0.000 1.055 84 S CB 0.982 64.156 63.200 -0.043 0.000 0.868 84 S HN 0.689 nan 8.310 nan 0.000 0.506 85 A N 2.339 125.106 122.820 -0.089 0.000 2.409 85 A HA 0.386 4.703 4.320 -0.005 0.000 0.262 85 A C 1.240 178.759 177.584 -0.110 0.000 1.113 85 A CA -0.336 51.633 52.037 -0.113 0.000 0.790 85 A CB 0.140 19.078 19.000 -0.104 0.000 1.046 85 A HN 0.914 nan 8.150 nan 0.000 0.496 86 S N 1.255 116.871 115.700 -0.141 0.000 2.501 86 S HA 0.147 4.613 4.470 -0.005 0.000 0.220 86 S C 0.446 174.994 174.600 -0.087 0.000 0.997 86 S CA 0.584 58.717 58.200 -0.113 0.000 0.919 86 S CB -0.308 62.812 63.200 -0.134 0.000 0.778 86 S HN 0.931 nan 8.310 nan 0.000 0.523 87 K N -0.098 120.242 120.400 -0.100 0.000 2.600 87 K HA 0.365 4.681 4.320 -0.005 0.000 0.262 87 K C -1.975 174.629 176.600 0.006 0.000 0.935 87 K CA -0.512 55.761 56.287 -0.023 0.000 0.866 87 K CB 0.988 33.487 32.500 -0.002 0.000 1.354 87 K HN -0.064 nan 8.250 nan 0.000 0.419 88 S N 3.372 119.136 115.700 0.107 0.000 2.669 88 S HA 0.441 4.907 4.470 -0.005 0.000 0.315 88 S C -0.213 174.581 174.600 0.324 0.000 1.106 88 S CA -0.739 57.567 58.200 0.176 0.000 1.107 88 S CB 0.102 63.339 63.200 0.062 0.000 0.990 88 S HN 0.467 nan 8.310 nan 0.000 0.471 89 I N 3.946 124.686 120.570 0.284 0.000 2.306 89 I HA 0.256 4.423 4.170 -0.005 0.000 0.288 89 I C 0.386 176.709 176.117 0.343 0.000 1.036 89 I CA -0.891 60.584 61.300 0.291 0.000 1.221 89 I CB 0.865 39.029 38.000 0.274 0.000 1.385 89 I HN 0.367 nan 8.210 nan 0.000 0.472 90 V N 3.184 123.252 119.914 0.256 0.000 2.881 90 V HA 0.242 4.359 4.120 -0.005 0.000 0.303 90 V C 0.652 176.886 176.094 0.234 0.000 1.070 90 V CA -0.545 61.869 62.300 0.190 0.000 1.074 90 V CB 0.950 32.799 31.823 0.043 0.000 1.012 90 V HN 0.679 nan 8.190 nan 0.000 0.482 91 H N 6.159 125.209 119.070 -0.032 0.000 3.001 91 H HA 0.116 4.669 4.556 -0.005 0.000 0.334 91 H C -1.528 173.728 175.328 -0.121 0.000 1.034 91 H CA -0.624 55.176 56.048 -0.413 0.000 1.420 91 H CB 1.769 31.091 29.762 -0.733 0.000 1.405 91 H HN 0.609 nan 8.280 nan 0.000 0.593 92 P HA -0.108 nan 4.420 nan 0.000 0.219 92 P C 0.685 177.955 177.300 -0.051 0.000 1.146 92 P CA 0.956 63.938 63.100 -0.197 0.000 0.808 92 P CB 0.352 31.920 31.700 -0.221 0.000 0.779 93 S N -1.592 114.162 115.700 0.091 0.000 2.582 93 S HA 0.076 4.543 4.470 -0.005 0.000 0.234 93 S C 0.259 175.003 174.600 0.239 0.000 0.961 93 S CA -0.610 57.722 58.200 0.221 0.000 0.953 93 S CB -0.953 62.412 63.200 0.274 0.000 0.800 93 S HN 0.110 nan 8.310 nan 0.000 0.471 94 Y N 3.967 124.331 120.300 0.106 0.000 2.632 94 Y HA 0.207 4.754 4.550 -0.006 0.000 0.329 94 Y C 0.126 176.024 175.900 -0.002 0.000 1.174 94 Y CA -0.768 57.348 58.100 0.027 0.000 1.469 94 Y CB 0.069 38.540 38.460 0.018 0.000 1.242 94 Y HN 0.052 nan 8.280 nan 0.000 0.540 95 N N 3.807 122.217 118.700 -0.484 0.000 2.485 95 N HA 0.048 4.785 4.740 -0.005 0.000 0.243 95 N C 0.609 175.577 175.510 -0.903 0.000 0.987 95 N CA 0.410 53.133 53.050 -0.545 0.000 0.940 95 N CB 1.116 39.446 38.487 -0.262 0.000 1.122 95 N HN 0.780 nan 8.380 nan 0.000 0.509 96 S N 3.348 118.505 115.700 -0.905 0.000 2.419 96 S HA -0.096 4.370 4.470 -0.005 0.000 0.233 96 S C 1.183 175.594 174.600 -0.316 0.000 1.016 96 S CA 0.703 58.528 58.200 -0.626 0.000 0.974 96 S CB -0.026 62.992 63.200 -0.303 0.000 0.786 96 S HN 0.560 nan 8.310 nan 0.000 0.492 97 N N 1.865 120.389 118.700 -0.292 0.000 2.132 97 N HA -0.051 4.686 4.740 -0.005 0.000 0.187 97 N C 2.124 177.456 175.510 -0.296 0.000 1.038 97 N CA 2.101 55.010 53.050 -0.234 0.000 0.846 97 N CB -0.909 37.465 38.487 -0.189 0.000 1.012 97 N HN 0.797 nan 8.380 nan 0.000 0.429 98 T N -1.155 113.209 114.554 -0.317 0.000 3.054 98 T HA 0.134 4.481 4.350 -0.005 0.000 0.259 98 T C 0.970 175.381 174.700 -0.482 0.000 1.092 98 T CA 0.100 61.953 62.100 -0.411 0.000 1.121 98 T CB 0.149 68.849 68.868 -0.280 0.000 0.912 98 T HN 0.050 nan 8.240 nan 0.000 0.489 99 L N 0.854 121.913 121.223 -0.273 0.000 4.406 99 L HA -0.120 4.216 4.340 -0.005 0.000 0.406 99 L C 0.200 177.137 176.870 0.112 0.000 1.133 99 L CA 0.244 55.086 54.840 0.004 0.000 0.974 99 L CB -2.726 39.297 42.059 -0.059 0.000 2.152 99 L HN 0.636 nan 8.230 nan 0.000 0.736 100 N N 1.481 120.188 118.700 0.011 0.000 2.497 100 N HA 0.088 4.825 4.740 -0.005 0.000 0.268 100 N C 0.385 175.972 175.510 0.128 0.000 1.171 100 N CA 0.409 53.498 53.050 0.066 0.000 0.948 100 N CB 0.229 38.717 38.487 0.002 0.000 1.069 100 N HN 0.391 nan 8.380 nan 0.000 0.460 101 N N 1.916 120.677 118.700 0.101 0.000 2.816 101 N HA -0.177 4.560 4.740 -0.005 0.000 0.247 101 N C -1.311 174.153 175.510 -0.077 0.000 1.100 101 N CA 0.513 53.515 53.050 -0.081 0.000 0.687 101 N CB -1.145 37.282 38.487 -0.100 0.000 1.003 101 N HN 0.687 nan 8.380 nan 0.000 0.554 102 D N 1.385 121.769 120.400 -0.027 0.000 2.608 102 D HA 0.395 5.032 4.640 -0.005 0.000 0.224 102 D C 0.093 176.254 176.300 -0.232 0.000 1.123 102 D CA 0.050 54.001 54.000 -0.082 0.000 1.030 102 D CB -0.215 40.676 40.800 0.152 0.000 1.093 102 D HN 0.511 nan 8.370 nan 0.000 0.497 103 I N 1.285 121.656 120.570 -0.332 0.000 2.894 103 I HA 0.493 4.660 4.170 -0.005 0.000 0.302 103 I C -1.776 174.313 176.117 -0.047 0.000 1.188 103 I CA -1.023 60.143 61.300 -0.223 0.000 1.014 103 I CB 1.923 39.699 38.000 -0.373 0.000 1.242 103 I HN 0.100 nan 8.210 nan 0.000 0.430 104 M N 7.376 127.033 119.600 0.095 0.000 2.365 104 M HA 0.489 4.966 4.480 -0.005 0.000 0.287 104 M C -2.323 174.123 176.300 0.243 0.000 1.154 104 M CA -0.596 54.831 55.300 0.212 0.000 0.941 104 M CB 2.175 34.838 32.600 0.104 0.000 1.704 104 M HN 0.511 nan 8.290 nan 0.000 0.479 105 L N 5.518 126.920 121.223 0.298 0.000 2.307 105 L HA 0.605 4.942 4.340 -0.005 0.000 0.284 105 L C -1.042 176.013 176.870 0.310 0.000 1.023 105 L CA -0.599 54.417 54.840 0.293 0.000 0.810 105 L CB 1.774 43.954 42.059 0.202 0.000 1.231 105 L HN 0.662 nan 8.230 nan 0.000 0.423 106 I N 3.803 124.517 120.570 0.240 0.000 2.382 106 I HA 0.315 4.481 4.170 -0.005 0.000 0.286 106 I C -0.149 175.846 176.117 -0.202 0.000 1.002 106 I CA -0.605 60.719 61.300 0.042 0.000 1.135 106 I CB 1.708 39.709 38.000 0.002 0.000 1.288 106 I HN 0.516 nan 8.210 nan 0.000 0.448 107 K N 7.060 127.116 120.400 -0.573 0.000 2.234 107 K HA 0.517 4.834 4.320 -0.005 0.000 0.282 107 K C -0.790 175.472 176.600 -0.563 0.000 1.039 107 K CA -0.550 55.056 56.287 -1.134 0.000 0.928 107 K CB 0.969 32.573 32.500 -1.493 0.000 1.039 107 K HN 0.569 nan 8.250 nan 0.000 0.470 108 L N 4.549 125.479 121.223 -0.488 0.000 2.349 108 L HA 0.131 4.468 4.340 -0.005 0.000 0.275 108 L C 1.308 178.048 176.870 -0.216 0.000 1.115 108 L CA -0.484 54.201 54.840 -0.260 0.000 0.820 108 L CB 0.906 42.861 42.059 -0.174 0.000 1.135 108 L HN 0.688 nan 8.230 nan 0.000 0.445 109 K N 1.508 121.822 120.400 -0.144 0.000 2.218 109 K HA -0.128 4.189 4.320 -0.005 0.000 0.205 109 K C 0.404 176.952 176.600 -0.086 0.000 1.046 109 K CA 0.970 57.194 56.287 -0.105 0.000 0.933 109 K CB 0.092 32.549 32.500 -0.071 0.000 0.728 109 K HN 0.776 nan 8.250 nan 0.000 0.454 110 S N -2.367 113.284 115.700 -0.081 0.000 2.550 110 S HA 0.714 5.181 4.470 -0.005 0.000 0.270 110 S C -0.922 173.645 174.600 -0.054 0.000 1.145 110 S CA -0.773 57.392 58.200 -0.057 0.000 0.852 110 S CB 1.562 64.741 63.200 -0.035 0.000 1.119 110 S HN 0.135 nan 8.310 nan 0.000 0.465 111 A N 1.420 124.219 122.820 -0.035 0.000 2.477 111 A HA 0.659 4.976 4.320 -0.005 0.000 0.246 111 A C 0.808 178.387 177.584 -0.008 0.000 1.078 111 A CA 0.083 52.109 52.037 -0.018 0.000 0.770 111 A CB -0.608 18.393 19.000 0.001 0.000 1.011 111 A HN 1.760 nan 8.150 nan 0.000 0.494 112 A N 2.237 125.058 122.820 0.002 0.000 2.351 112 A HA 0.526 4.843 4.320 -0.005 0.000 0.257 112 A C 0.760 178.354 177.584 0.015 0.000 1.087 112 A CA 0.152 52.195 52.037 0.011 0.000 0.798 112 A CB 0.243 19.257 19.000 0.024 0.000 1.033 112 A HN 1.262 nan 8.150 nan 0.000 0.488 113 S N 1.706 117.413 115.700 0.012 0.000 2.400 113 S HA 0.414 4.880 4.470 -0.005 0.000 0.295 113 S C -0.109 174.502 174.600 0.019 0.000 1.113 113 S CA -0.502 57.705 58.200 0.011 0.000 1.064 113 S CB -0.959 62.243 63.200 0.002 0.000 0.990 113 S HN 0.470 nan 8.310 nan 0.000 0.502 114 L N 5.710 126.949 121.223 0.025 0.000 2.380 114 L HA 0.395 4.732 4.340 -0.005 0.000 0.273 114 L C 0.471 177.358 176.870 0.028 0.000 1.138 114 L CA -0.429 54.431 54.840 0.033 0.000 0.832 114 L CB 0.220 42.302 42.059 0.039 0.000 1.124 114 L HN 0.798 nan 8.230 nan 0.000 0.454 115 N N -0.568 118.151 118.700 0.031 0.000 3.526 115 N HA 0.180 4.917 4.740 -0.005 0.000 0.328 115 N C -0.028 175.501 175.510 0.031 0.000 1.601 115 N CA -0.654 52.411 53.050 0.026 0.000 0.834 115 N CB 0.472 38.970 38.487 0.017 0.000 1.983 115 N HN 0.170 nan 8.380 nan 0.000 0.579 116 S N -0.967 114.748 115.700 0.025 0.000 2.453 116 S HA 0.050 4.517 4.470 -0.005 0.000 0.231 116 S C 1.174 175.791 174.600 0.028 0.000 1.005 116 S CA 0.706 58.922 58.200 0.028 0.000 0.949 116 S CB -0.375 62.838 63.200 0.022 0.000 0.774 116 S HN 0.406 nan 8.310 nan 0.000 0.510 117 R N 0.145 120.659 120.500 0.025 0.000 2.308 117 R HA 0.231 4.568 4.340 -0.005 0.000 0.202 117 R C -0.585 175.732 176.300 0.029 0.000 0.898 117 R CA 0.271 56.385 56.100 0.023 0.000 1.046 117 R CB 0.679 30.992 30.300 0.021 0.000 1.026 117 R HN 0.117 nan 8.270 nan 0.000 0.512 118 V N 1.326 121.262 119.914 0.037 0.000 2.439 118 V HA 0.590 4.707 4.120 -0.005 0.000 0.277 118 V C -0.793 175.338 176.094 0.062 0.000 1.008 118 V CA -0.759 61.571 62.300 0.049 0.000 0.846 118 V CB 1.296 33.146 31.823 0.044 0.000 1.031 118 V HN 0.195 nan 8.190 nan 0.000 0.441 119 A N 3.217 126.089 122.820 0.088 0.000 2.515 119 A HA 0.923 5.240 4.320 -0.005 0.000 0.298 119 A C -0.043 177.634 177.584 0.156 0.000 1.059 119 A CA -0.339 51.762 52.037 0.106 0.000 0.698 119 A CB 2.014 21.075 19.000 0.102 0.000 1.289 119 A HN 0.917 nan 8.150 nan 0.000 0.404 120 S N 0.461 116.235 115.700 0.123 0.000 2.632 120 S HA 0.679 5.146 4.470 -0.005 0.000 0.267 120 S C -0.140 174.506 174.600 0.076 0.000 1.276 120 S CA -0.272 58.000 58.200 0.120 0.000 0.998 120 S CB 0.899 64.149 63.200 0.084 0.000 0.953 120 S HN 1.268 nan 8.310 nan 0.000 0.547 121 I N 1.138 121.709 120.570 0.000 0.000 2.493 121 I HA 0.506 4.673 4.170 -0.005 0.000 0.298 121 I C 0.168 176.222 176.117 -0.105 0.000 0.998 121 I CA -0.281 60.911 61.300 -0.180 0.000 1.137 121 I CB 1.991 39.666 38.000 -0.541 0.000 1.310 121 I HN 0.864 nan 8.210 nan 0.000 0.445 122 S N 6.499 122.135 115.700 -0.106 0.000 2.564 122 S HA 0.459 4.926 4.470 -0.005 0.000 0.278 122 S C -0.115 174.450 174.600 -0.059 0.000 1.333 122 S CA -0.520 57.642 58.200 -0.063 0.000 1.048 122 S CB 0.131 63.300 63.200 -0.053 0.000 0.900 122 S HN 0.533 nan 8.310 nan 0.000 0.505 123 L N 5.629 126.835 121.223 -0.030 0.000 2.439 123 L HA 0.457 4.794 4.340 -0.005 0.000 0.261 123 L C -1.675 175.187 176.870 -0.014 0.000 1.153 123 L CA -2.007 52.827 54.840 -0.010 0.000 0.808 123 L CB 0.504 42.568 42.059 0.007 0.000 1.126 123 L HN 0.572 nan 8.230 nan 0.000 0.460 124 P HA 0.208 nan 4.420 nan 0.000 0.279 124 P C -0.887 176.409 177.300 -0.006 0.000 1.252 124 P CA -0.299 62.793 63.100 -0.013 0.000 0.811 124 P CB 1.434 33.126 31.700 -0.013 0.000 1.035 128 c N 2.414 120.981 118.600 -0.055 0.000 2.689 128 c HA 0.770 5.337 4.570 -0.005 0.000 0.409 128 c C 1.529 175.547 174.090 -0.120 0.000 1.293 128 c CA 0.097 56.371 56.329 -0.091 0.000 2.136 128 c CB -0.528 41.932 42.510 -0.083 0.000 2.719 128 c HN 1.164 nan 8.230 nan 0.000 0.644 129 A N 2.541 125.246 122.820 -0.193 0.000 2.354 129 A HA 0.580 4.897 4.320 -0.005 0.000 0.269 129 A C 0.549 178.026 177.584 -0.179 0.000 1.109 129 A CA -0.192 51.729 52.037 -0.193 0.000 0.800 129 A CB 0.224 19.073 19.000 -0.253 0.000 1.045 129 A HN 1.086 nan 8.150 nan 0.000 0.489 133 G N 0.686 109.462 108.800 -0.040 0.000 2.254 133 G HA2 -0.090 3.867 3.960 -0.005 0.000 0.225 133 G HA3 -0.090 3.867 3.960 -0.005 0.000 0.225 133 G C 0.547 175.422 174.900 -0.042 0.000 1.003 133 G CA 0.462 45.539 45.100 -0.037 0.000 0.622 133 G HN 1.748 nan 8.290 nan 0.000 0.507 134 T N 1.992 116.513 114.554 -0.054 0.000 2.792 134 T HA 0.369 4.715 4.350 -0.005 0.000 0.286 134 T C 0.456 175.127 174.700 -0.049 0.000 0.970 134 T CA 0.902 62.968 62.100 -0.057 0.000 1.187 134 T CB 1.165 69.981 68.868 -0.086 0.000 0.915 134 T HN 0.616 nan 8.240 nan 0.000 0.529 135 Q N 2.273 122.055 119.800 -0.030 0.000 2.327 135 Q HA 0.395 4.732 4.340 -0.005 0.000 0.254 135 Q C -0.853 175.139 176.000 -0.013 0.000 0.952 135 Q CA -0.310 55.484 55.803 -0.016 0.000 0.884 135 Q CB 0.433 29.177 28.738 0.009 0.000 1.224 135 Q HN 0.790 nan 8.270 nan 0.000 0.422 136 c N 2.495 121.090 118.600 -0.008 0.000 3.044 136 c HA 0.645 5.212 4.570 -0.005 0.000 0.315 136 c C -1.261 172.837 174.090 0.013 0.000 1.320 136 c CA -1.004 55.320 56.329 -0.009 0.000 1.582 136 c CB 1.247 43.737 42.510 -0.032 0.000 2.039 136 c HN 0.863 nan 8.230 nan 0.000 0.466 137 L N 2.227 123.460 121.223 0.016 0.000 2.298 137 L HA 0.708 5.045 4.340 -0.005 0.000 0.284 137 L C -0.835 176.033 176.870 -0.002 0.000 1.013 137 L CA -0.033 54.826 54.840 0.032 0.000 0.824 137 L CB 0.245 42.348 42.059 0.074 0.000 1.221 137 L HN 0.561 nan 8.230 nan 0.000 0.418 138 I N 4.325 124.873 120.570 -0.037 0.000 2.404 138 I HA 0.638 4.805 4.170 -0.005 0.000 0.293 138 I C -0.203 175.858 176.117 -0.092 0.000 0.992 138 I CA -0.371 60.889 61.300 -0.067 0.000 1.149 138 I CB 1.888 39.837 38.000 -0.085 0.000 1.315 138 I HN 0.731 nan 8.210 nan 0.000 0.446 139 S N 3.300 118.935 115.700 -0.108 0.000 2.618 139 S HA 1.015 5.482 4.470 -0.005 0.000 0.277 139 S C -0.473 173.989 174.600 -0.230 0.000 1.138 139 S CA -0.765 57.304 58.200 -0.219 0.000 0.844 139 S CB 2.549 65.570 63.200 -0.298 0.000 1.127 139 S HN 1.132 nan 8.310 nan 0.000 0.474 140 G N -0.516 108.052 108.800 -0.386 0.000 2.321 140 G HA2 0.373 4.330 3.960 -0.005 0.000 0.298 140 G HA3 0.373 4.330 3.960 -0.005 0.000 0.298 140 G C -1.581 173.071 174.900 -0.414 0.000 1.385 140 G CA -0.824 44.068 45.100 -0.347 0.000 0.856 140 G HN 0.642 nan 8.290 nan 0.000 0.584 141 W N 1.415 122.674 121.300 -0.069 0.000 2.862 141 W HA 0.414 5.071 4.660 -0.005 0.000 0.426 141 W C 1.054 177.641 176.519 0.114 0.000 0.950 141 W CA -0.190 57.088 57.345 -0.112 0.000 2.150 141 W CB 0.798 29.969 29.460 -0.482 0.000 1.161 141 W HN 0.843 nan 8.180 nan 0.000 0.696 142 G N 1.289 110.299 108.800 0.350 0.000 2.525 142 G HA2 -0.111 3.846 3.960 -0.005 0.000 0.276 142 G HA3 -0.111 3.846 3.960 -0.005 0.000 0.276 142 G C -0.001 175.182 174.900 0.472 0.000 1.388 142 G CA -0.385 44.990 45.100 0.459 0.000 1.050 142 G HN 0.011 nan 8.290 nan 0.000 0.520 143 N N -0.537 118.373 118.700 0.351 0.000 2.468 143 N HA 0.044 4.781 4.740 -0.005 0.000 0.265 143 N C 1.473 176.955 175.510 -0.046 0.000 1.199 143 N CA 0.597 53.569 53.050 -0.130 0.000 0.928 143 N CB 1.029 39.434 38.487 -0.136 0.000 1.059 143 N HN 0.435 nan 8.380 nan 0.000 0.467 144 T N -0.127 114.369 114.554 -0.097 0.000 3.107 144 T HA 0.078 4.425 4.350 -0.005 0.000 0.249 144 T C 0.298 174.973 174.700 -0.042 0.000 1.096 144 T CA 0.178 62.255 62.100 -0.038 0.000 1.012 144 T CB -0.318 68.537 68.868 -0.021 0.000 0.977 144 T HN 0.611 nan 8.240 nan 0.000 0.527 145 K N 0.792 121.151 120.400 -0.068 0.000 2.324 145 K HA 0.574 4.891 4.320 -0.005 0.000 0.253 145 K C 0.609 177.192 176.600 -0.028 0.000 0.932 145 K CA -0.599 55.661 56.287 -0.045 0.000 0.799 145 K CB 1.997 34.465 32.500 -0.053 0.000 1.154 145 K HN -0.015 nan 8.250 nan 0.000 0.425 146 S N 0.775 116.469 115.700 -0.009 0.000 2.507 146 S HA -0.077 4.390 4.470 -0.005 0.000 0.235 146 S C 0.647 175.250 174.600 0.004 0.000 0.988 146 S CA 0.128 58.331 58.200 0.006 0.000 0.944 146 S CB -0.082 63.125 63.200 0.011 0.000 0.762 146 S HN 0.562 nan 8.310 nan 0.000 0.526 147 S N -0.092 115.605 115.700 -0.006 0.000 2.733 147 S HA 0.613 5.080 4.470 -0.005 0.000 0.294 147 S C 0.151 174.741 174.600 -0.016 0.000 1.149 147 S CA 0.147 58.344 58.200 -0.004 0.000 1.034 147 S CB 0.640 63.839 63.200 -0.002 0.000 1.015 147 S HN 1.270 nan 8.310 nan 0.000 0.486 148 G N 2.599 111.391 108.800 -0.014 0.000 2.568 148 G HA2 0.032 3.988 3.960 -0.005 0.000 0.222 148 G HA3 0.032 3.988 3.960 -0.005 0.000 0.222 148 G C -0.182 174.683 174.900 -0.058 0.000 1.321 148 G CA -0.038 45.047 45.100 -0.025 0.000 0.893 148 G HN 1.658 nan 8.290 nan 0.000 0.569 149 T N -1.045 113.452 114.554 -0.095 0.000 3.097 149 T HA 0.761 5.107 4.350 -0.005 0.000 0.332 149 T C -0.670 173.865 174.700 -0.274 0.000 1.269 149 T CA 0.979 62.946 62.100 -0.223 0.000 1.076 149 T CB 0.974 69.716 68.868 -0.211 0.000 1.209 149 T HN 2.370 nan 8.240 nan 0.000 0.474 150 S N 3.808 119.258 115.700 -0.416 0.000 2.668 150 S HA 0.636 5.103 4.470 -0.005 0.000 0.277 150 S C -1.594 172.789 174.600 -0.361 0.000 1.170 150 S CA -0.826 57.207 58.200 -0.278 0.000 0.994 150 S CB 0.506 63.638 63.200 -0.113 0.000 1.051 150 S HN 0.626 nan 8.310 nan 0.000 0.484 151 Y N 3.199 123.541 120.300 0.068 0.000 2.342 151 Y HA 0.632 5.181 4.550 -0.001 0.000 0.334 151 Y C -1.637 174.314 175.900 0.085 0.000 1.067 151 Y CA -1.737 56.417 58.100 0.091 0.000 1.128 151 Y CB 0.871 39.397 38.460 0.110 0.000 1.200 151 Y HN 0.536 nan 8.280 nan 0.000 0.464 152 P HA 0.216 nan 4.420 nan 0.000 0.279 152 P C -0.510 176.923 177.300 0.222 0.000 1.276 152 P CA -0.252 62.965 63.100 0.194 0.000 0.801 152 P CB 1.854 33.651 31.700 0.161 0.000 1.127 153 D N -0.885 119.620 120.400 0.176 0.000 2.290 153 D HA 0.014 4.651 4.640 -0.005 0.000 0.224 153 D C 0.706 177.161 176.300 0.260 0.000 0.967 153 D CA 0.887 54.972 54.000 0.141 0.000 0.893 153 D CB -0.310 40.544 40.800 0.090 0.000 1.037 153 D HN 0.271 nan 8.370 nan 0.000 0.477 154 V N 0.209 120.275 119.914 0.254 0.000 2.904 154 V HA 0.347 4.464 4.120 -0.005 0.000 0.305 154 V C 0.253 176.452 176.094 0.176 0.000 1.067 154 V CA -1.177 61.298 62.300 0.292 0.000 1.044 154 V CB 1.244 33.143 31.823 0.125 0.000 1.050 154 V HN -0.046 nan 8.190 nan 0.000 0.475 155 L N 3.473 124.668 121.223 -0.046 0.000 2.499 155 L HA 0.350 4.687 4.340 -0.005 0.000 0.273 155 L C 0.272 176.859 176.870 -0.471 0.000 1.195 155 L CA 0.689 55.060 54.840 -0.783 0.000 0.882 155 L CB -0.141 41.427 42.059 -0.819 0.000 1.133 155 L HN 0.748 nan 8.230 nan 0.000 0.483 156 K N 4.165 124.260 120.400 -0.508 0.000 2.123 156 K HA 0.472 4.789 4.320 -0.005 0.000 0.259 156 K C -0.757 175.568 176.600 -0.458 0.000 0.960 156 K CA -0.417 55.642 56.287 -0.381 0.000 0.872 156 K CB 1.568 33.923 32.500 -0.241 0.000 1.079 156 K HN 0.634 nan 8.250 nan 0.000 0.440 157 c N 1.414 119.627 118.600 -0.645 0.000 2.630 157 c HA 0.746 5.313 4.570 -0.005 0.000 0.346 157 c C -0.822 172.929 174.090 -0.566 0.000 1.245 157 c CA -0.715 55.200 56.329 -0.689 0.000 1.804 157 c CB 1.232 43.166 42.510 -0.959 0.000 2.279 157 c HN 0.762 nan 8.230 nan 0.000 0.498 158 L N 1.839 122.925 121.223 -0.228 0.000 2.705 158 L HA 0.436 4.772 4.340 -0.005 0.000 0.260 158 L C -1.657 175.288 176.870 0.125 0.000 0.921 158 L CA -0.267 54.594 54.840 0.035 0.000 0.948 158 L CB 1.056 43.140 42.059 0.041 0.000 1.427 158 L HN 0.551 nan 8.230 nan 0.000 0.432 159 K N 4.333 124.871 120.400 0.230 0.000 2.264 159 K HA 0.859 5.176 4.320 -0.005 0.000 0.277 159 K C -0.497 176.234 176.600 0.219 0.000 1.067 159 K CA 0.022 56.420 56.287 0.184 0.000 0.900 159 K CB 1.543 34.152 32.500 0.181 0.000 1.124 159 K HN 0.635 nan 8.250 nan 0.000 0.469 160 A N 4.480 127.368 122.820 0.115 0.000 2.386 160 A HA 0.749 5.066 4.320 -0.005 0.000 0.311 160 A C -2.672 174.867 177.584 -0.076 0.000 1.068 160 A CA -1.804 50.241 52.037 0.012 0.000 0.743 160 A CB 1.269 20.284 19.000 0.025 0.000 1.258 160 A HN 0.475 nan 8.150 nan 0.000 0.429 161 P HA 0.457 nan 4.420 nan 0.000 0.287 161 P C -0.558 176.696 177.300 -0.076 0.000 1.270 161 P CA -0.374 62.658 63.100 -0.113 0.000 0.844 161 P CB 1.055 32.675 31.700 -0.133 0.000 1.068 162 I N 2.223 122.777 120.570 -0.027 0.000 2.588 162 I HA 0.069 4.236 4.170 -0.005 0.000 0.283 162 I C 0.915 177.047 176.117 0.024 0.000 1.119 162 I CA -0.257 61.068 61.300 0.042 0.000 1.419 162 I CB 0.111 38.079 38.000 -0.054 0.000 1.394 162 I HN 0.120 nan 8.210 nan 0.000 0.562 163 L N 5.626 126.896 121.223 0.078 0.000 2.375 163 L HA 0.234 4.571 4.340 -0.005 0.000 0.271 163 L C 0.826 177.725 176.870 0.049 0.000 1.107 163 L CA -0.497 54.368 54.840 0.043 0.000 0.806 163 L CB 1.121 43.210 42.059 0.051 0.000 1.146 163 L HN 0.713 nan 8.230 nan 0.000 0.447 164 S N 0.107 115.822 115.700 0.025 0.000 2.569 164 S HA -0.028 4.439 4.470 -0.005 0.000 0.274 164 S C 0.539 175.164 174.600 0.042 0.000 1.353 164 S CA -0.557 57.657 58.200 0.023 0.000 1.023 164 S CB 0.810 64.018 63.200 0.013 0.000 0.876 164 S HN 0.603 nan 8.310 nan 0.000 0.540 165 D N 1.640 122.063 120.400 0.039 0.000 2.092 165 D HA -0.123 4.514 4.640 -0.005 0.000 0.193 165 D C 2.399 178.729 176.300 0.051 0.000 0.994 165 D CA 2.120 56.151 54.000 0.052 0.000 0.828 165 D CB -0.863 39.961 40.800 0.041 0.000 0.963 165 D HN 0.751 nan 8.370 nan 0.000 0.450 166 S N 0.339 116.061 115.700 0.036 0.000 2.359 166 S HA -0.206 4.261 4.470 -0.005 0.000 0.224 166 S C 2.113 176.732 174.600 0.031 0.000 1.035 166 S CA 1.864 60.083 58.200 0.032 0.000 1.018 166 S CB -0.775 62.438 63.200 0.022 0.000 0.876 166 S HN 0.321 nan 8.310 nan 0.000 0.448 167 S N 0.653 116.369 115.700 0.027 0.000 2.402 167 S HA -0.127 4.340 4.470 -0.005 0.000 0.229 167 S C 2.124 176.741 174.600 0.029 0.000 1.021 167 S CA 0.840 59.051 58.200 0.019 0.000 0.974 167 S CB -1.340 61.868 63.200 0.013 0.000 0.800 167 S HN 0.708 nan 8.310 nan 0.000 0.484 168 c N 2.173 120.807 118.600 0.057 0.000 2.446 168 c HA 0.112 4.679 4.570 -0.005 0.000 0.277 168 c C 2.689 176.847 174.090 0.115 0.000 1.275 168 c CA 0.999 57.384 56.329 0.092 0.000 1.727 168 c CB -1.174 41.404 42.510 0.113 0.000 2.010 168 c HN 0.640 nan 8.230 nan 0.000 0.486 169 K N 0.624 121.080 120.400 0.094 0.000 2.211 169 K HA -0.068 4.249 4.320 -0.005 0.000 0.203 169 K C 2.177 178.821 176.600 0.074 0.000 1.050 169 K CA 1.618 57.965 56.287 0.100 0.000 0.945 169 K CB -0.208 32.338 32.500 0.077 0.000 0.732 169 K HN 0.472 nan 8.250 nan 0.000 0.451 170 S N 1.111 116.833 115.700 0.036 0.000 2.387 170 S HA -0.080 4.387 4.470 -0.005 0.000 0.226 170 S C 2.150 176.723 174.600 -0.044 0.000 1.026 170 S CA 1.057 59.259 58.200 0.003 0.000 0.972 170 S CB -0.078 63.119 63.200 -0.006 0.000 0.814 170 S HN 0.409 nan 8.310 nan 0.000 0.477 171 A N 0.255 123.018 122.820 -0.094 0.000 1.930 171 A HA 0.036 4.353 4.320 -0.005 0.000 0.217 171 A C 0.394 177.681 177.584 -0.495 0.000 1.175 171 A CA 0.995 52.844 52.037 -0.314 0.000 0.627 171 A CB -0.332 18.438 19.000 -0.384 0.000 0.815 171 A HN 0.529 nan 8.150 nan 0.000 0.443 172 Y N -0.744 119.589 120.300 0.055 0.000 2.658 172 Y HA 0.348 4.895 4.550 -0.006 0.000 0.362 172 Y C -2.702 173.263 175.900 0.108 0.000 1.017 172 Y CA -3.289 54.881 58.100 0.118 0.000 1.134 172 Y CB 0.283 38.861 38.460 0.198 0.000 1.144 172 Y HN 0.090 nan 8.280 nan 0.000 0.655 173 P HA -0.005 nan 4.420 nan 0.000 0.255 173 P C 1.017 178.389 177.300 0.120 0.000 1.173 173 P CA 1.709 64.874 63.100 0.109 0.000 0.780 173 P CB 0.288 32.026 31.700 0.064 0.000 0.758 174 G N 3.559 112.425 108.800 0.109 0.000 2.166 174 G HA2 -0.337 3.620 3.960 -0.005 0.000 0.260 174 G HA3 -0.337 3.620 3.960 -0.005 0.000 0.260 174 G C 0.723 175.684 174.900 0.102 0.000 0.986 174 G CA 0.269 45.422 45.100 0.089 0.000 0.683 174 G HN 0.558 nan 8.290 nan 0.000 0.527 175 Q N -0.871 119.034 119.800 0.174 0.000 2.247 175 Q HA 0.350 4.687 4.340 -0.005 0.000 0.211 175 Q C 0.620 176.782 176.000 0.270 0.000 0.861 175 Q CA -0.044 55.873 55.803 0.190 0.000 0.949 175 Q CB 0.905 29.819 28.738 0.293 0.000 1.115 175 Q HN 0.509 nan 8.270 nan 0.000 0.507 176 I N 2.449 123.161 120.570 0.236 0.000 2.307 176 I HA 0.152 4.319 4.170 -0.005 0.000 0.289 176 I C 0.732 176.939 176.117 0.149 0.000 1.021 176 I CA -0.137 61.292 61.300 0.214 0.000 1.224 176 I CB 0.398 38.508 38.000 0.182 0.000 1.376 176 I HN 0.042 nan 8.210 nan 0.000 0.470 177 T N 1.562 116.203 114.554 0.146 0.000 2.847 177 T HA 0.210 4.556 4.350 -0.005 0.000 0.279 177 T C 1.278 176.042 174.700 0.107 0.000 0.984 177 T CA -0.284 61.878 62.100 0.104 0.000 0.988 177 T CB 1.135 70.057 68.868 0.090 0.000 1.040 177 T HN 0.578 nan 8.240 nan 0.000 0.528 178 S N 0.255 116.001 115.700 0.077 0.000 2.595 178 S HA -0.045 4.421 4.470 -0.005 0.000 0.235 178 S C 0.855 175.508 174.600 0.088 0.000 0.974 178 S CA 0.041 58.283 58.200 0.070 0.000 0.942 178 S CB -0.608 62.611 63.200 0.032 0.000 0.766 178 S HN 0.716 nan 8.310 nan 0.000 0.536 179 N N 1.006 119.777 118.700 0.118 0.000 2.321 179 N HA 0.417 5.154 4.740 -0.005 0.000 0.242 179 N C -0.584 175.073 175.510 0.245 0.000 1.141 179 N CA 0.191 53.353 53.050 0.187 0.000 0.864 179 N CB 0.328 38.945 38.487 0.217 0.000 1.100 179 N HN 0.517 nan 8.380 nan 0.000 0.510 180 M N 0.294 120.025 119.600 0.219 0.000 2.520 180 M HA 0.465 4.941 4.480 -0.005 0.000 0.283 180 M C -1.556 174.893 176.300 0.250 0.000 1.237 180 M CA -0.976 54.431 55.300 0.179 0.000 0.885 180 M CB 2.741 35.427 32.600 0.143 0.000 1.727 180 M HN -0.001 nan 8.290 nan 0.000 0.468 181 F N -0.897 119.093 119.950 0.066 0.000 2.654 181 F HA 0.833 5.357 4.527 -0.006 0.000 0.308 181 F C -1.592 174.246 175.800 0.063 0.000 1.108 181 F CA -1.135 56.903 58.000 0.064 0.000 0.957 181 F CB 0.800 39.845 39.000 0.075 0.000 1.309 181 F HN 0.529 nan 8.300 nan 0.000 0.446 182 c N 2.242 120.976 118.600 0.224 0.000 2.364 182 c HA 0.949 5.516 4.570 -0.005 0.000 0.356 182 c C 0.080 174.346 174.090 0.292 0.000 1.201 182 c CA -0.025 56.374 56.329 0.116 0.000 2.227 182 c CB 0.716 43.279 42.510 0.089 0.000 2.387 182 c HN 1.106 nan 8.230 nan 0.000 0.546 183 A N 1.955 124.937 122.820 0.269 0.000 2.604 183 A HA 0.574 4.891 4.320 -0.005 0.000 0.285 183 A C -1.499 176.172 177.584 0.145 0.000 1.095 183 A CA -0.396 51.770 52.037 0.216 0.000 0.842 183 A CB 0.088 19.216 19.000 0.214 0.000 1.385 183 A HN 0.762 nan 8.150 nan 0.000 0.404 184 Y N 2.862 123.197 120.300 0.058 0.000 2.383 184 Y HA 0.307 4.860 4.550 0.006 0.000 0.344 184 Y C 1.358 177.273 175.900 0.026 0.000 0.986 184 Y CA -0.484 57.640 58.100 0.040 0.000 1.175 184 Y CB 1.013 39.494 38.460 0.035 0.000 1.152 184 Y HN 0.651 nan 8.280 nan 0.000 0.511 185 L N 2.210 123.498 121.223 0.110 0.000 2.265 185 L HA -0.179 4.158 4.340 -0.005 0.000 0.215 185 L C 2.270 179.179 176.870 0.065 0.000 1.117 185 L CA 1.176 56.051 54.840 0.058 0.000 0.782 185 L CB -0.081 41.992 42.059 0.024 0.000 0.914 185 L HN 0.710 nan 8.230 nan 0.000 0.441 186 E N 1.117 121.379 120.200 0.103 0.000 2.502 186 E HA 0.028 4.375 4.350 -0.005 0.000 0.194 186 E C 0.748 177.386 176.600 0.062 0.000 1.062 186 E CA 0.740 57.182 56.400 0.069 0.000 0.867 186 E CB -0.019 29.720 29.700 0.066 0.000 0.888 186 E HN 0.255 nan 8.360 nan 0.000 0.510 187 G N 2.076 110.933 108.800 0.095 0.000 3.396 187 G HA2 -0.257 3.700 3.960 -0.005 0.000 0.682 187 G HA3 -0.257 3.700 3.960 -0.005 0.000 0.682 187 G C -0.734 174.195 174.900 0.047 0.000 0.924 187 G CA 0.008 45.154 45.100 0.077 0.000 0.770 187 G HN 0.272 nan 8.290 nan 0.000 0.484 188 K N 0.663 121.064 120.400 0.002 0.000 6.419 188 K HA -0.077 4.240 4.320 -0.005 0.000 0.697 188 K C -0.236 176.469 176.600 0.176 0.000 2.234 188 K CA 1.716 58.021 56.287 0.030 0.000 1.630 188 K CB -0.112 32.297 32.500 -0.151 0.000 1.843 188 K HN 1.027 nan 8.250 nan 0.000 0.295 189 D N -0.185 120.296 120.400 0.136 0.000 2.725 189 D HA 0.292 4.929 4.640 -0.005 0.000 0.292 189 D C -0.966 175.408 176.300 0.123 0.000 1.288 189 D CA 0.073 54.165 54.000 0.154 0.000 0.784 189 D CB 1.307 42.179 40.800 0.121 0.000 1.308 189 D HN 0.319 nan 8.370 nan 0.000 0.429 190 S N -0.533 115.255 115.700 0.146 0.000 2.707 190 S HA 0.797 5.264 4.470 -0.005 0.000 0.276 190 S C 0.043 174.705 174.600 0.104 0.000 1.179 190 S CA -0.454 57.827 58.200 0.134 0.000 0.992 190 S CB 1.549 64.874 63.200 0.208 0.000 1.030 190 S HN 0.707 nan 8.310 nan 0.000 0.554 191 c N -0.470 118.199 118.600 0.115 0.000 3.316 191 c HA 0.547 5.114 4.570 -0.005 0.000 0.360 191 c C -1.403 172.784 174.090 0.162 0.000 1.560 191 c CA -0.490 55.907 56.329 0.114 0.000 1.229 191 c CB 0.794 43.361 42.510 0.096 0.000 1.823 191 c HN 1.005 nan 8.230 nan 0.000 0.440 192 Q N 0.667 120.572 119.800 0.174 0.000 2.315 192 Q HA 0.435 4.772 4.340 -0.005 0.000 0.289 192 Q C 0.942 177.138 176.000 0.326 0.000 1.044 192 Q CA 2.071 58.009 55.803 0.224 0.000 0.920 192 Q CB 0.292 29.159 28.738 0.214 0.000 1.214 192 Q HN 1.505 nan 8.270 nan 0.000 0.392 193 G N 2.336 111.313 108.800 0.295 0.000 2.278 193 G HA2 -0.210 3.747 3.960 -0.005 0.000 0.210 193 G HA3 -0.210 3.747 3.960 -0.005 0.000 0.210 193 G C 0.481 175.599 174.900 0.364 0.000 1.000 193 G CA 0.106 45.409 45.100 0.339 0.000 0.635 193 G HN 0.607 nan 8.290 nan 0.000 0.495 194 D N 1.259 121.824 120.400 0.275 0.000 2.348 194 D HA 0.213 4.849 4.640 -0.005 0.000 0.211 194 D C 1.344 177.756 176.300 0.186 0.000 0.998 194 D CA 0.763 54.892 54.000 0.216 0.000 0.873 194 D CB 0.046 40.946 40.800 0.167 0.000 0.925 194 D HN 0.345 nan 8.370 nan 0.000 0.524 195 S N -0.048 115.776 115.700 0.207 0.000 2.817 195 S HA 0.145 4.612 4.470 -0.005 0.000 0.333 195 S C 1.629 176.249 174.600 0.033 0.000 1.227 195 S CA 0.968 59.289 58.200 0.201 0.000 1.027 195 S CB 0.302 63.701 63.200 0.332 0.000 0.732 195 S HN 0.523 nan 8.310 nan 0.000 0.499 196 G N 2.551 111.338 108.800 -0.022 0.000 2.245 196 G HA2 -0.239 3.718 3.960 -0.005 0.000 0.264 196 G HA3 -0.239 3.718 3.960 -0.005 0.000 0.264 196 G C 0.515 175.432 174.900 0.029 0.000 0.985 196 G CA 0.238 45.306 45.100 -0.053 0.000 0.625 196 G HN 1.213 nan 8.290 nan 0.000 0.536 197 G N 0.983 109.826 108.800 0.072 0.000 2.699 197 G HA2 0.491 4.448 3.960 -0.005 0.000 0.246 197 G HA3 0.491 4.448 3.960 -0.005 0.000 0.246 197 G C -1.390 173.563 174.900 0.088 0.000 1.219 197 G CA 0.091 45.240 45.100 0.081 0.000 0.866 197 G HN 0.426 nan 8.290 nan 0.000 0.572 198 P HA 0.311 nan 4.420 nan 0.000 0.276 198 P C -0.737 176.589 177.300 0.043 0.000 1.244 198 P CA -0.411 62.758 63.100 0.114 0.000 0.801 198 P CB 1.763 33.620 31.700 0.261 0.000 1.006 199 V N 1.925 121.850 119.914 0.017 0.000 2.558 199 V HA 0.100 4.216 4.120 -0.005 0.000 0.261 199 V C 0.064 176.155 176.094 -0.005 0.000 0.958 199 V CA -0.587 61.677 62.300 -0.059 0.000 0.852 199 V CB 1.531 33.258 31.823 -0.161 0.000 1.067 199 V HN 0.242 nan 8.190 nan 0.000 0.468 200 V N 2.802 122.714 119.914 -0.003 0.000 2.432 200 V HA 0.371 4.488 4.120 -0.005 0.000 0.275 200 V C 0.100 176.174 176.094 -0.034 0.000 1.043 200 V CA -0.203 62.070 62.300 -0.045 0.000 0.925 200 V CB 1.308 33.074 31.823 -0.096 0.000 0.985 200 V HN 0.894 nan 8.190 nan 0.000 0.466 201 c N 3.196 121.764 118.600 -0.054 0.000 2.346 201 c HA 0.516 5.083 4.570 -0.005 0.000 0.326 201 c C 0.849 174.907 174.090 -0.053 0.000 1.224 201 c CA -0.842 55.457 56.329 -0.051 0.000 1.408 201 c CB 0.093 42.559 42.510 -0.073 0.000 2.089 201 c HN 1.025 nan 8.230 nan 0.000 0.456 202 S N 1.436 117.114 115.700 -0.037 0.000 3.682 202 S HA -0.112 4.355 4.470 -0.005 0.000 0.354 202 S C 1.234 175.807 174.600 -0.045 0.000 1.034 202 S CA 1.521 59.700 58.200 -0.034 0.000 1.084 202 S CB -1.529 61.649 63.200 -0.036 0.000 0.903 202 S HN 2.432 nan 8.310 nan 0.000 0.470 203 G N -0.927 107.839 108.800 -0.056 0.000 2.168 203 G HA2 -0.340 3.617 3.960 -0.005 0.000 0.263 203 G HA3 -0.340 3.617 3.960 -0.005 0.000 0.263 203 G C 0.047 174.876 174.900 -0.118 0.000 0.977 203 G CA 0.970 46.019 45.100 -0.085 0.000 0.659 203 G HN 0.584 nan 8.290 nan 0.000 0.533 210 Q N 1.921 121.739 119.800 0.030 0.000 2.354 210 Q HA 0.461 4.798 4.340 -0.005 0.000 0.203 210 Q C 0.689 176.858 176.000 0.282 0.000 0.933 210 Q CA 0.932 56.770 55.803 0.058 0.000 0.901 210 Q CB 1.293 29.973 28.738 -0.096 0.000 1.007 210 Q HN 0.759 nan 8.270 nan 0.000 0.495 211 G N -0.069 108.922 108.800 0.319 0.000 2.695 211 G HA2 0.675 4.632 3.960 -0.005 0.000 0.290 211 G HA3 0.675 4.632 3.960 -0.005 0.000 0.290 211 G C -1.363 173.640 174.900 0.171 0.000 1.410 211 G CA -0.609 44.717 45.100 0.378 0.000 0.844 211 G HN 0.023 nan 8.290 nan 0.000 0.478 212 I N 0.546 121.214 120.570 0.164 0.000 2.533 212 I HA 0.238 4.405 4.170 -0.005 0.000 0.290 212 I C -0.056 176.202 176.117 0.236 0.000 1.056 212 I CA -1.086 60.300 61.300 0.143 0.000 1.057 212 I CB 2.448 40.493 38.000 0.076 0.000 1.240 212 I HN 0.150 nan 8.210 nan 0.000 0.423 213 V N 5.131 125.206 119.914 0.269 0.000 2.479 213 V HA -0.073 4.044 4.120 -0.005 0.000 0.284 213 V C 0.945 177.145 176.094 0.177 0.000 0.981 213 V CA 0.832 63.309 62.300 0.295 0.000 1.139 213 V CB 0.360 32.329 31.823 0.243 0.000 0.947 213 V HN 0.975 nan 8.190 nan 0.000 0.468 214 S N 5.597 121.314 115.700 0.029 0.000 2.783 214 S HA 0.335 4.802 4.470 -0.005 0.000 0.205 214 S C 0.202 174.926 174.600 0.206 0.000 0.910 214 S CA 0.141 58.459 58.200 0.197 0.000 0.861 214 S CB 0.465 63.764 63.200 0.166 0.000 0.830 214 S HN 0.873 nan 8.310 nan 0.000 0.630 215 W N -0.255 120.906 121.300 -0.231 0.000 2.962 215 W HA 0.645 5.303 4.660 -0.004 0.000 0.405 215 W C -0.446 175.890 176.519 -0.306 0.000 1.121 215 W CA -0.443 56.756 57.345 -0.244 0.000 1.164 215 W CB 0.321 29.640 29.460 -0.235 0.000 1.489 215 W HN 0.665 nan 8.180 nan 0.000 0.599 216 G N 0.228 109.051 108.800 0.038 0.000 2.340 216 G HA2 0.382 4.339 3.960 -0.005 0.000 0.298 216 G HA3 0.382 4.339 3.960 -0.005 0.000 0.298 216 G C -1.924 173.109 174.900 0.223 0.000 1.498 216 G CA -0.215 44.817 45.100 -0.112 0.000 0.847 216 G HN 0.660 nan 8.290 nan 0.000 0.594 220 c N 0.725 119.361 118.600 0.061 0.000 3.236 220 c HA 0.778 5.345 4.570 -0.005 0.000 0.208 220 c C -0.518 173.603 174.090 0.051 0.000 1.879 220 c CA -0.606 55.758 56.329 0.057 0.000 1.262 220 c CB -0.561 41.981 42.510 0.052 0.000 2.186 220 c HN 0.633 nan 8.230 nan 0.000 0.552 221 Q N 0.479 120.306 119.800 0.045 0.000 2.889 221 Q HA 0.154 4.491 4.340 -0.005 0.000 0.262 221 Q C -1.081 174.932 176.000 0.023 0.000 0.966 221 Q CA -0.410 55.411 55.803 0.029 0.000 0.858 221 Q CB 0.982 29.735 28.738 0.026 0.000 1.845 221 Q HN 0.607 nan 8.270 nan 0.000 0.464 222 K N 1.734 122.141 120.400 0.012 0.000 2.401 222 K HA 0.113 4.430 4.320 -0.005 0.000 0.278 222 K C 0.338 176.925 176.600 -0.022 0.000 1.018 222 K CA 0.409 56.700 56.287 0.007 0.000 0.981 222 K CB 0.251 32.753 32.500 0.005 0.000 0.933 222 K HN 0.641 nan 8.250 nan 0.000 0.477 223 N N 2.114 120.797 118.700 -0.029 0.000 2.753 223 N HA -0.143 4.594 4.740 -0.005 0.000 0.251 223 N C -1.205 174.199 175.510 -0.177 0.000 1.097 223 N CA 0.907 53.907 53.050 -0.083 0.000 0.786 223 N CB -0.216 38.220 38.487 -0.085 0.000 1.137 223 N HN 0.590 nan 8.380 nan 0.000 0.566 224 K N -0.015 120.314 120.400 -0.118 0.000 3.029 224 K HA 0.299 4.616 4.320 -0.005 0.000 0.169 224 K C -2.426 174.198 176.600 0.041 0.000 1.090 224 K CA -0.979 55.224 56.287 -0.140 0.000 0.883 224 K CB 1.969 34.436 32.500 -0.054 0.000 1.080 224 K HN 0.183 nan 8.250 nan 0.000 0.613 225 P HA 0.093 nan 4.420 nan 0.000 0.275 225 P C 0.369 177.679 177.300 0.016 0.000 1.266 225 P CA -0.188 62.958 63.100 0.076 0.000 0.793 225 P CB 0.838 32.577 31.700 0.065 0.000 1.074 226 G N -0.367 108.394 108.800 -0.064 0.000 2.406 226 G HA2 0.378 4.335 3.960 -0.005 0.000 0.251 226 G HA3 0.378 4.335 3.960 -0.005 0.000 0.251 226 G C -0.452 173.918 174.900 -0.884 0.000 1.271 226 G CA -0.344 44.480 45.100 -0.460 0.000 0.859 226 G HN 0.317 nan 8.290 nan 0.000 0.540 227 V N 2.917 122.054 119.914 -1.295 0.000 2.394 227 V HA 0.402 4.518 4.120 -0.005 0.000 0.282 227 V C -0.788 174.489 176.094 -1.362 0.000 1.031 227 V CA -0.523 60.980 62.300 -1.328 0.000 0.881 227 V CB 0.497 31.085 31.823 -2.057 0.000 0.982 227 V HN 0.622 nan 8.190 nan 0.000 0.451 228 Y N 1.066 120.924 120.300 -0.737 0.000 2.524 228 Y HA 0.475 5.021 4.550 -0.007 0.000 0.344 228 Y C 0.877 176.484 175.900 -0.488 0.000 1.012 228 Y CA -0.982 56.707 58.100 -0.684 0.000 1.068 228 Y CB 1.544 39.403 38.460 -1.001 0.000 1.249 228 Y HN 0.506 nan 8.280 nan 0.000 0.468 229 T N 2.457 116.993 114.554 -0.031 0.000 2.853 229 T HA 0.040 4.386 4.350 -0.005 0.000 0.298 229 T C 0.086 174.962 174.700 0.293 0.000 0.978 229 T CA -0.420 61.743 62.100 0.105 0.000 1.152 229 T CB 0.091 68.983 68.868 0.039 0.000 0.914 229 T HN 0.372 nan 8.240 nan 0.000 0.539 230 K N 4.046 124.703 120.400 0.429 0.000 2.171 230 K HA 0.172 4.489 4.320 -0.005 0.000 0.274 230 K C 1.124 177.992 176.600 0.446 0.000 1.110 230 K CA -0.331 56.267 56.287 0.518 0.000 0.952 230 K CB -0.099 32.638 32.500 0.396 0.000 1.309 230 K HN 0.408 nan 8.250 nan 0.000 0.414 231 V N 2.970 123.115 119.914 0.384 0.000 2.380 231 V HA -0.383 3.734 4.120 -0.005 0.000 0.251 231 V C 2.400 178.659 176.094 0.274 0.000 1.063 231 V CA 1.976 64.481 62.300 0.342 0.000 1.055 231 V CB -1.138 30.817 31.823 0.220 0.000 0.657 231 V HN 0.978 nan 8.190 nan 0.000 0.455 232 c N 0.329 119.024 118.600 0.158 0.000 2.403 232 c HA -0.179 4.387 4.570 -0.005 0.000 0.282 232 c C 2.223 176.340 174.090 0.045 0.000 1.297 232 c CA 1.219 57.593 56.329 0.075 0.000 1.785 232 c CB -2.188 40.330 42.510 0.015 0.000 1.963 232 c HN 0.661 nan 8.230 nan 0.000 0.507 233 N N -0.613 118.095 118.700 0.013 0.000 2.409 233 N HA -0.008 4.729 4.740 -0.005 0.000 0.179 233 N C 0.589 175.884 175.510 -0.357 0.000 1.032 233 N CA 1.155 54.071 53.050 -0.223 0.000 0.898 233 N CB -0.148 38.088 38.487 -0.418 0.000 0.971 233 N HN 0.701 nan 8.380 nan 0.000 0.441 234 Y N -0.503 119.866 120.300 0.116 0.000 2.507 234 Y HA 0.202 4.749 4.550 -0.005 0.000 0.254 234 Y C 1.707 177.760 175.900 0.255 0.000 1.171 234 Y CA -0.320 57.914 58.100 0.223 0.000 1.238 234 Y CB 0.228 38.845 38.460 0.262 0.000 1.148 234 Y HN -0.148 nan 8.280 nan 0.000 0.525 235 V N -0.851 119.204 119.914 0.234 0.000 2.332 235 V HA -0.298 3.819 4.120 -0.005 0.000 0.248 235 V C 2.090 178.252 176.094 0.113 0.000 1.055 235 V CA 2.419 64.808 62.300 0.148 0.000 1.038 235 V CB -0.610 31.260 31.823 0.078 0.000 0.651 235 V HN 0.376 nan 8.190 nan 0.000 0.450 236 S N -1.527 114.247 115.700 0.123 0.000 2.383 236 S HA -0.217 4.250 4.470 -0.005 0.000 0.227 236 S C 1.492 176.173 174.600 0.136 0.000 1.026 236 S CA 1.582 59.838 58.200 0.094 0.000 0.981 236 S CB -0.418 62.833 63.200 0.085 0.000 0.818 236 S HN 0.802 nan 8.310 nan 0.000 0.472 237 W N 2.494 123.835 121.300 0.069 0.000 2.355 237 W HA -0.034 4.623 4.660 -0.006 0.000 0.309 237 W C 1.611 178.154 176.519 0.040 0.000 1.206 237 W CA 0.895 58.295 57.345 0.091 0.000 1.284 237 W CB -0.559 29.044 29.460 0.238 0.000 1.145 237 W HN 0.175 nan 8.180 nan 0.000 0.502 238 I N 1.032 121.563 120.570 -0.066 0.000 2.127 238 I HA -0.392 3.775 4.170 -0.005 0.000 0.241 238 I C 2.497 178.356 176.117 -0.430 0.000 1.075 238 I CA 1.957 63.034 61.300 -0.372 0.000 1.334 238 I CB -0.722 37.233 38.000 -0.074 0.000 1.040 238 I HN -0.049 nan 8.210 nan 0.000 0.405 239 K N 0.342 120.599 120.400 -0.237 0.000 2.063 239 K HA -0.288 4.029 4.320 -0.005 0.000 0.208 239 K C 2.152 178.593 176.600 -0.265 0.000 1.048 239 K CA 1.910 58.059 56.287 -0.229 0.000 0.928 239 K CB -0.323 32.107 32.500 -0.117 0.000 0.713 239 K HN 0.441 nan 8.250 nan 0.000 0.442 240 Q N 0.633 120.296 119.800 -0.229 0.000 2.124 240 Q HA -0.135 4.201 4.340 -0.005 0.000 0.202 240 Q C 1.601 177.422 176.000 -0.298 0.000 0.977 240 Q CA 1.890 57.573 55.803 -0.200 0.000 0.850 240 Q CB -0.032 28.645 28.738 -0.103 0.000 0.901 240 Q HN 0.144 nan 8.270 nan 0.000 0.429 241 T N 1.262 115.508 114.554 -0.513 0.000 2.770 241 T HA -0.028 4.318 4.350 -0.005 0.000 0.263 241 T C 1.841 176.201 174.700 -0.566 0.000 1.039 241 T CA 1.249 63.012 62.100 -0.562 0.000 1.142 241 T CB -0.157 68.150 68.868 -0.934 0.000 0.868 241 T HN 0.266 nan 8.240 nan 0.000 0.435 242 I N 1.381 121.455 120.570 -0.826 0.000 2.208 242 I HA -0.214 3.953 4.170 -0.005 0.000 0.245 242 I C 2.866 178.691 176.117 -0.486 0.000 1.097 242 I CA 1.206 61.831 61.300 -1.124 0.000 1.363 242 I CB -0.414 36.894 38.000 -1.154 0.000 1.051 242 I HN 0.205 nan 8.210 nan 0.000 0.413 243 A N 0.283 122.908 122.820 -0.325 0.000 1.969 243 A HA -0.154 4.163 4.320 -0.005 0.000 0.218 243 A C 2.180 179.713 177.584 -0.086 0.000 1.169 243 A CA 1.816 53.757 52.037 -0.160 0.000 0.635 243 A CB -0.519 18.400 19.000 -0.135 0.000 0.810 243 A HN 0.518 nan 8.150 nan 0.000 0.445 244 S N -0.864 114.778 115.700 -0.097 0.000 2.614 244 S HA 0.263 4.730 4.470 -0.005 0.000 0.230 244 S C 0.277 174.887 174.600 0.016 0.000 0.952 244 S CA -0.687 57.492 58.200 -0.035 0.000 0.949 244 S CB -0.231 62.945 63.200 -0.039 0.000 0.786 244 S HN 0.493 nan 8.310 nan 0.000 0.478 245 N N 0.000 118.737 118.700 0.062 0.000 1.763 245 N HA 0.000 4.737 4.740 -0.005 0.000 0.220 245 N CA 0.000 53.171 53.050 0.201 0.000 0.885 245 N CB 0.000 38.701 38.487 0.357 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667