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 2by6_1_X 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 ITSNMFcGYL EGKDSCQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GSXGAQKNKP GVYTKVcNYV SWIKQTIASN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.103 176.117 -0.023 0.000 1.063 16 I CA 0.000 61.291 61.300 -0.016 0.000 1.566 16 I CB 0.000 37.962 38.000 -0.063 0.000 1.214 17 V N 4.198 124.112 119.914 0.001 0.000 2.439 17 V HA 0.681 4.801 4.120 -0.001 0.000 0.282 17 V C 1.175 177.272 176.094 0.006 0.000 1.039 17 V CA 0.562 62.860 62.300 -0.004 0.000 0.913 17 V CB 1.259 33.085 31.823 0.004 0.000 0.983 17 V HN 1.141 nan 8.190 nan 0.000 0.460 18 G N 3.517 112.315 108.800 -0.004 0.000 2.160 18 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.251 18 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.251 18 G C 0.479 175.391 174.900 0.019 0.000 1.008 18 G CA 0.245 45.342 45.100 -0.005 0.000 0.724 18 G HN 1.285 nan 8.290 nan 0.000 0.514 19 G N -0.666 108.151 108.800 0.027 0.000 2.641 19 G HA2 0.854 4.814 3.960 -0.001 0.000 0.239 19 G HA3 0.854 4.814 3.960 -0.001 0.000 0.239 19 G C -0.312 174.665 174.900 0.129 0.000 1.402 19 G CA -0.323 44.816 45.100 0.065 0.000 1.046 19 G HN 1.358 nan 8.290 nan 0.000 0.565 20 Y N -3.143 117.136 120.300 -0.036 0.000 2.588 20 Y HA 0.670 5.219 4.550 -0.001 0.000 0.343 20 Y C -0.233 175.638 175.900 -0.048 0.000 1.065 20 Y CA -1.460 56.618 58.100 -0.036 0.000 1.038 20 Y CB 0.592 39.035 38.460 -0.030 0.000 1.297 20 Y HN 0.396 nan 8.280 nan 0.000 0.467 21 T N 1.990 116.562 114.554 0.030 0.000 2.784 21 T HA 0.074 4.423 4.350 -0.001 0.000 0.291 21 T C 0.862 175.535 174.700 -0.045 0.000 0.942 21 T CA -0.145 61.924 62.100 -0.052 0.000 1.161 21 T CB 0.126 69.002 68.868 0.014 0.000 0.885 21 T HN 0.930 nan 8.240 nan 0.000 0.534 22 c N 2.834 121.309 118.600 -0.208 0.000 2.413 22 c HA 0.314 4.884 4.570 -0.001 0.000 0.276 22 c C 1.709 175.797 174.090 -0.003 0.000 1.236 22 c CA 0.530 56.762 56.329 -0.162 0.000 1.735 22 c CB -1.626 40.737 42.510 -0.245 0.000 2.031 22 c HN 1.246 nan 8.230 nan 0.000 0.474 23 G N -0.771 108.016 108.800 -0.022 0.000 2.770 23 G HA2 0.406 4.366 3.960 -0.001 0.000 0.686 23 G HA3 0.406 4.366 3.960 -0.001 0.000 0.686 23 G C -0.520 174.372 174.900 -0.014 0.000 1.180 23 G CA -0.481 44.620 45.100 0.003 0.000 0.767 23 G HN 1.034 nan 8.290 nan 0.000 0.646 24 A N 2.178 125.000 122.820 0.005 0.000 2.524 24 A HA 0.527 4.846 4.320 -0.001 0.000 0.250 24 A C 1.459 179.044 177.584 0.003 0.000 1.078 24 A CA 0.989 53.033 52.037 0.013 0.000 0.761 24 A CB -0.174 18.842 19.000 0.027 0.000 1.012 24 A HN 2.007 nan 8.150 nan 0.000 0.500 25 N N 1.024 119.722 118.700 -0.003 0.000 2.741 25 N HA -0.195 4.545 4.740 -0.001 0.000 0.250 25 N C 0.861 176.350 175.510 -0.035 0.000 1.115 25 N CA 1.621 54.663 53.050 -0.014 0.000 0.724 25 N CB -1.836 36.655 38.487 0.006 0.000 1.090 25 N HN 1.070 nan 8.380 nan 0.000 0.558 26 T N -3.932 110.591 114.554 -0.052 0.000 3.100 26 T HA 0.232 4.582 4.350 -0.001 0.000 0.253 26 T C 0.765 175.407 174.700 -0.097 0.000 1.118 26 T CA 0.395 62.467 62.100 -0.046 0.000 1.058 26 T CB 0.403 69.260 68.868 -0.019 0.000 0.953 26 T HN 0.034 nan 8.240 nan 0.000 0.515 27 V N 3.625 123.418 119.914 -0.202 0.000 2.313 27 V HA 0.316 4.436 4.120 -0.001 0.000 0.262 27 V C -1.740 174.028 176.094 -0.542 0.000 1.011 27 V CA -1.584 60.452 62.300 -0.441 0.000 0.858 27 V CB 1.266 32.799 31.823 -0.483 0.000 1.104 27 V HN 0.184 nan 8.190 nan 0.000 0.456 28 P HA -0.089 nan 4.420 nan 0.000 0.233 28 P C 0.973 178.234 177.300 -0.065 0.000 1.167 28 P CA 0.885 63.909 63.100 -0.126 0.000 0.770 28 P CB 0.096 31.801 31.700 0.007 0.000 0.837 29 Y N -1.231 119.095 120.300 0.043 0.000 2.482 29 Y HA 0.359 4.909 4.550 -0.001 0.000 0.270 29 Y C 1.170 177.109 175.900 0.066 0.000 1.152 29 Y CA -1.009 57.123 58.100 0.053 0.000 1.292 29 Y CB -1.293 37.194 38.460 0.045 0.000 1.070 29 Y HN -0.158 nan 8.280 nan 0.000 0.528 30 Q N 2.810 122.465 119.800 -0.242 0.000 2.297 30 Q HA 0.398 4.738 4.340 -0.001 0.000 0.267 30 Q C -0.450 175.631 176.000 0.135 0.000 1.006 30 Q CA -0.402 55.372 55.803 -0.049 0.000 0.896 30 Q CB 1.173 29.774 28.738 -0.228 0.000 1.186 30 Q HN 0.356 nan 8.270 nan 0.000 0.392 31 V N 1.072 121.111 119.914 0.209 0.000 2.919 31 V HA 0.814 4.934 4.120 -0.001 0.000 0.316 31 V C -0.602 175.671 176.094 0.298 0.000 1.077 31 V CA -0.743 61.688 62.300 0.217 0.000 0.977 31 V CB 2.012 33.906 31.823 0.119 0.000 1.039 31 V HN 0.736 nan 8.190 nan 0.000 0.441 32 S N 3.290 119.070 115.700 0.132 0.000 2.451 32 S HA 0.690 5.159 4.470 -0.001 0.000 0.301 32 S C -0.608 173.889 174.600 -0.172 0.000 1.116 32 S CA -0.744 57.452 58.200 -0.007 0.000 1.093 32 S CB 0.464 63.449 63.200 -0.357 0.000 1.017 32 S HN 0.771 nan 8.310 nan 0.000 0.482 33 L N 4.875 125.872 121.223 -0.376 0.000 2.276 33 L HA 0.502 4.842 4.340 -0.001 0.000 0.286 33 L C 0.396 176.857 176.870 -0.681 0.000 1.061 33 L CA -0.574 53.924 54.840 -0.570 0.000 0.807 33 L CB 0.951 42.483 42.059 -0.877 0.000 1.177 33 L HN 0.719 nan 8.230 nan 0.000 0.429 38 G N 0.526 109.049 108.800 -0.462 0.000 2.195 38 G HA2 -0.058 3.901 3.960 -0.001 0.000 0.224 38 G HA3 -0.058 3.901 3.960 -0.001 0.000 0.224 38 G C -0.209 174.621 174.900 -0.116 0.000 0.990 38 G CA 0.599 45.547 45.100 -0.252 0.000 0.639 38 G HN 1.969 nan 8.290 nan 0.000 0.514 39 Y N -2.489 117.783 120.300 -0.045 0.000 2.638 39 Y HA 0.659 5.209 4.550 -0.001 0.000 0.334 39 Y C -0.418 175.484 175.900 0.003 0.000 1.182 39 Y CA -1.396 56.684 58.100 -0.034 0.000 1.102 39 Y CB 0.014 38.457 38.460 -0.028 0.000 1.343 39 Y HN 0.455 nan 8.280 nan 0.000 0.463 40 H N 2.663 121.735 119.070 0.003 0.000 2.964 40 H HA 0.281 4.837 4.556 -0.001 0.000 0.328 40 H C -0.005 175.416 175.328 0.155 0.000 1.030 40 H CA 0.720 56.716 56.048 -0.087 0.000 1.445 40 H CB 0.518 30.165 29.762 -0.192 0.000 1.449 40 H HN 0.674 nan 8.280 nan 0.000 0.581 41 F N 0.920 120.484 119.950 -0.643 0.000 2.880 41 F HA 0.437 4.964 4.527 -0.001 0.000 0.346 41 F C -0.582 174.966 175.800 -0.420 0.000 1.054 41 F CA -0.731 57.057 58.000 -0.355 0.000 1.151 41 F CB 0.003 38.970 39.000 -0.055 0.000 1.066 41 F HN 0.480 nan 8.300 nan 0.000 0.566 42 c N 0.650 118.531 118.600 -1.199 0.000 3.307 42 c HA 0.727 5.297 4.570 -0.001 0.000 0.333 42 c C 0.661 174.555 174.090 -0.325 0.000 1.291 42 c CA -0.614 55.384 56.329 -0.552 0.000 1.273 42 c CB 1.116 43.342 42.510 -0.472 0.000 1.580 42 c HN 0.712 nan 8.230 nan 0.000 0.481 43 G N 0.129 108.948 108.800 0.031 0.000 2.535 43 G HA2 0.778 4.738 3.960 -0.001 0.000 0.303 43 G HA3 0.778 4.738 3.960 -0.001 0.000 0.303 43 G C -0.130 174.797 174.900 0.046 0.000 1.237 43 G CA 0.314 45.508 45.100 0.156 0.000 0.986 43 G HN 1.464 nan 8.290 nan 0.000 0.494 44 G N -1.933 106.931 108.800 0.107 0.000 2.550 44 G HA2 0.520 4.479 3.960 -0.001 0.000 0.293 44 G HA3 0.520 4.479 3.960 -0.001 0.000 0.293 44 G C -1.393 173.598 174.900 0.150 0.000 1.402 44 G CA -0.320 44.837 45.100 0.096 0.000 0.784 44 G HN 0.870 nan 8.290 nan 0.000 0.482 45 S N -0.536 115.259 115.700 0.157 0.000 2.594 45 S HA 0.504 4.974 4.470 -0.001 0.000 0.296 45 S C -0.800 173.908 174.600 0.180 0.000 1.124 45 S CA -0.479 57.846 58.200 0.210 0.000 1.011 45 S CB 1.671 64.983 63.200 0.186 0.000 1.016 45 S HN 0.731 nan 8.310 nan 0.000 0.485 46 L N 4.957 126.302 121.223 0.203 0.000 2.361 46 L HA 0.441 4.780 4.340 -0.001 0.000 0.278 46 L C 0.559 177.518 176.870 0.149 0.000 1.113 46 L CA 0.303 55.243 54.840 0.168 0.000 0.849 46 L CB 0.146 42.301 42.059 0.160 0.000 1.155 46 L HN 0.817 nan 8.230 nan 0.000 0.452 47 I N 0.976 121.630 120.570 0.140 0.000 4.181 47 I HA 0.451 4.621 4.170 -0.001 0.000 0.331 47 I C -0.100 176.078 176.117 0.100 0.000 1.312 47 I CA -0.200 61.159 61.300 0.100 0.000 1.146 47 I CB 0.028 38.074 38.000 0.077 0.000 1.074 47 I HN 0.669 nan 8.210 nan 0.000 0.402 48 N N -0.068 118.718 118.700 0.142 0.000 3.308 48 N HA 0.095 4.835 4.740 -0.001 0.000 0.276 48 N C 0.407 175.997 175.510 0.134 0.000 1.533 48 N CA -0.038 53.091 53.050 0.132 0.000 0.878 48 N CB 0.509 39.077 38.487 0.136 0.000 1.566 48 N HN -0.092 nan 8.380 nan 0.000 0.546 49 S N -1.681 114.084 115.700 0.107 0.000 2.469 49 S HA -0.142 4.328 4.470 -0.001 0.000 0.238 49 S C 0.928 175.558 174.600 0.050 0.000 0.998 49 S CA 1.445 59.689 58.200 0.073 0.000 0.957 49 S CB -0.351 62.882 63.200 0.053 0.000 0.764 49 S HN 0.680 nan 8.310 nan 0.000 0.514 50 Q N -1.075 118.767 119.800 0.070 0.000 2.118 50 Q HA 0.340 4.679 4.340 -0.001 0.000 0.219 50 Q C -1.545 174.288 176.000 -0.278 0.000 0.794 50 Q CA -0.445 55.297 55.803 -0.102 0.000 1.035 50 Q CB 0.736 29.378 28.738 -0.160 0.000 1.177 50 Q HN 0.640 nan 8.270 nan 0.000 0.478 51 W N -0.263 121.041 121.300 0.007 0.000 2.998 51 W HA 0.588 5.248 4.660 -0.001 0.000 0.335 51 W C -0.990 175.540 176.519 0.018 0.000 1.110 51 W CA -0.677 56.670 57.345 0.002 0.000 1.230 51 W CB 1.580 31.028 29.460 -0.019 0.000 1.405 51 W HN -0.311 nan 8.180 nan 0.000 0.493 52 V N 3.478 123.553 119.914 0.270 0.000 2.628 52 V HA 0.593 4.713 4.120 -0.001 0.000 0.306 52 V C -0.870 175.346 176.094 0.203 0.000 1.045 52 V CA -1.159 61.254 62.300 0.190 0.000 0.905 52 V CB 1.861 33.752 31.823 0.113 0.000 0.997 52 V HN 0.321 nan 8.190 nan 0.000 0.436 53 V N 3.828 123.839 119.914 0.161 0.000 2.513 53 V HA 0.851 4.970 4.120 -0.001 0.000 0.299 53 V C -0.080 176.082 176.094 0.113 0.000 1.035 53 V CA 0.396 62.784 62.300 0.148 0.000 0.889 53 V CB 2.015 33.921 31.823 0.139 0.000 0.988 53 V HN 1.029 nan 8.190 nan 0.000 0.440 54 S N 4.324 120.079 115.700 0.091 0.000 2.840 54 S HA 0.889 5.359 4.470 -0.001 0.000 0.307 54 S C -0.427 174.172 174.600 -0.001 0.000 1.180 54 S CA -0.008 58.215 58.200 0.039 0.000 0.846 54 S CB 1.723 64.930 63.200 0.011 0.000 1.233 54 S HN 1.442 nan 8.310 nan 0.000 0.548 55 A N 0.619 123.393 122.820 -0.076 0.000 2.327 55 A HA 0.721 5.041 4.320 -0.001 0.000 0.283 55 A C 1.200 178.663 177.584 -0.201 0.000 1.127 55 A CA 0.178 52.129 52.037 -0.144 0.000 0.810 55 A CB 0.281 19.129 19.000 -0.253 0.000 1.066 55 A HN 1.322 nan 8.150 nan 0.000 0.492 56 A N 1.090 123.729 122.820 -0.302 0.000 1.972 56 A HA -0.166 4.154 4.320 -0.001 0.000 0.219 56 A C 1.744 179.107 177.584 -0.368 0.000 1.169 56 A CA 1.777 53.516 52.037 -0.497 0.000 0.635 56 A CB -0.977 17.277 19.000 -1.243 0.000 0.810 56 A HN 1.090 nan 8.150 nan 0.000 0.446 57 H N -2.123 116.812 119.070 -0.224 0.000 2.559 57 H HA -0.010 4.546 4.556 -0.001 0.000 0.273 57 H C 1.269 176.662 175.328 0.107 0.000 1.000 57 H CA 1.219 57.296 56.048 0.048 0.000 1.195 57 H CB -0.607 29.243 29.762 0.146 0.000 1.368 57 H HN 0.405 nan 8.280 nan 0.000 0.592 58 c N 1.051 119.531 118.600 -0.200 0.000 2.626 58 c HA 0.063 4.633 4.570 -0.001 0.000 0.266 58 c C 0.848 175.013 174.090 0.124 0.000 1.317 58 c CA -0.686 55.642 56.329 -0.001 0.000 1.716 58 c CB -2.145 40.329 42.510 -0.060 0.000 1.819 58 c HN 0.581 nan 8.230 nan 0.000 0.578 59 Y N 4.238 124.545 120.300 0.011 0.000 2.717 59 Y HA 0.307 4.857 4.550 -0.000 0.000 0.330 59 Y C 0.448 176.343 175.900 -0.009 0.000 1.217 59 Y CA 0.488 58.600 58.100 0.020 0.000 1.506 59 Y CB 0.004 38.468 38.460 0.007 0.000 1.268 59 Y HN 0.501 nan 8.280 nan 0.000 0.561 60 K N 2.631 122.336 120.400 -1.160 0.000 2.615 60 K HA 0.588 4.907 4.320 -0.001 0.000 0.291 60 K C -1.282 174.803 176.600 -0.858 0.000 1.017 60 K CA -0.729 54.871 56.287 -1.145 0.000 0.882 60 K CB 0.742 32.837 32.500 -0.676 0.000 1.522 60 K HN 0.576 nan 8.250 nan 0.000 0.412 61 S N -0.629 114.759 115.700 -0.519 0.000 2.632 61 S HA 0.563 5.033 4.470 -0.001 0.000 0.267 61 S C 0.901 175.384 174.600 -0.195 0.000 1.276 61 S CA 0.108 58.171 58.200 -0.229 0.000 0.998 61 S CB 0.723 63.868 63.200 -0.091 0.000 0.953 61 S HN 1.662 nan 8.310 nan 0.000 0.547 62 G N 0.608 109.336 108.800 -0.120 0.000 2.225 62 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.264 62 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.264 62 G C -0.174 174.657 174.900 -0.114 0.000 1.060 62 G CA 0.022 45.055 45.100 -0.111 0.000 0.833 62 G HN 0.801 nan 8.290 nan 0.000 0.498 63 I N 0.155 120.676 120.570 -0.082 0.000 2.441 63 I HA 0.266 4.435 4.170 -0.001 0.000 0.287 63 I C 0.748 176.827 176.117 -0.062 0.000 1.049 63 I CA -0.150 61.130 61.300 -0.032 0.000 1.381 63 I CB 1.445 39.458 38.000 0.021 0.000 1.409 63 I HN 0.276 nan 8.210 nan 0.000 0.523 64 Q N 5.692 125.438 119.800 -0.090 0.000 2.307 64 Q HA 0.432 4.771 4.340 -0.001 0.000 0.262 64 Q C -1.397 174.526 176.000 -0.129 0.000 0.961 64 Q CA -0.699 55.035 55.803 -0.115 0.000 0.882 64 Q CB 1.936 30.574 28.738 -0.166 0.000 1.264 64 Q HN 0.484 nan 8.270 nan 0.000 0.446 65 V N 5.056 124.920 119.914 -0.083 0.000 2.465 65 V HA 0.379 4.499 4.120 -0.001 0.000 0.279 65 V C -0.077 175.998 176.094 -0.032 0.000 1.045 65 V CA -0.282 61.980 62.300 -0.064 0.000 0.938 65 V CB 1.230 33.037 31.823 -0.027 0.000 0.986 65 V HN 0.727 nan 8.190 nan 0.000 0.467 66 R N 5.317 125.789 120.500 -0.048 0.000 2.337 66 R HA 0.554 4.893 4.340 -0.001 0.000 0.319 66 R C -1.167 175.196 176.300 0.105 0.000 0.954 66 R CA -0.713 55.414 56.100 0.044 0.000 0.840 66 R CB 1.244 31.452 30.300 -0.155 0.000 1.164 66 R HN 0.434 nan 8.270 nan 0.000 0.472 70 E N 0.558 120.864 120.200 0.176 0.000 2.301 70 E HA 0.371 4.721 4.350 -0.001 0.000 0.275 70 E C 0.073 176.860 176.600 0.310 0.000 1.030 70 E CA -0.188 56.337 56.400 0.209 0.000 0.852 70 E CB 2.555 32.332 29.700 0.129 0.000 1.060 70 E HN 0.213 nan 8.360 nan 0.000 0.401 71 D N 1.064 121.611 120.400 0.246 0.000 3.061 71 D HA -0.063 4.577 4.640 -0.001 0.000 0.243 71 D C -0.004 176.496 176.300 0.334 0.000 1.572 71 D CA -0.085 54.083 54.000 0.279 0.000 1.269 71 D CB 0.238 41.119 40.800 0.135 0.000 1.023 71 D HN 0.232 nan 8.370 nan 0.000 0.280 72 N N 1.150 119.955 118.700 0.175 0.000 2.405 72 N HA 0.046 4.785 4.740 -0.001 0.000 0.260 72 N C 1.125 176.648 175.510 0.022 0.000 1.152 72 N CA -0.011 53.112 53.050 0.121 0.000 0.948 72 N CB 0.528 39.062 38.487 0.078 0.000 1.111 72 N HN 0.424 nan 8.380 nan 0.000 0.485 73 I N 0.331 120.830 120.570 -0.118 0.000 3.444 73 I HA 0.064 4.234 4.170 -0.001 0.000 0.287 73 I C 0.511 176.544 176.117 -0.140 0.000 1.302 73 I CA 0.521 61.649 61.300 -0.287 0.000 1.368 73 I CB -0.082 37.494 38.000 -0.707 0.000 1.048 73 I HN 0.193 nan 8.210 nan 0.000 0.487 74 N N 0.709 119.375 118.700 -0.057 0.000 2.205 74 N HA 0.276 5.015 4.740 -0.001 0.000 0.201 74 N C -0.482 175.036 175.510 0.012 0.000 1.128 74 N CA 0.260 53.299 53.050 -0.018 0.000 0.867 74 N CB 1.743 40.227 38.487 -0.005 0.000 0.996 74 N HN 0.169 nan 8.380 nan 0.000 0.503 75 V N 1.029 120.957 119.914 0.024 0.000 2.686 75 V HA 0.329 4.448 4.120 -0.001 0.000 0.306 75 V C -0.087 176.034 176.094 0.045 0.000 1.065 75 V CA -0.902 61.418 62.300 0.033 0.000 0.894 75 V CB 2.722 34.563 31.823 0.030 0.000 1.004 75 V HN -0.298 nan 8.190 nan 0.000 0.424 76 V N 4.141 124.079 119.914 0.041 0.000 2.405 76 V HA 0.236 4.356 4.120 -0.001 0.000 0.264 76 V C 0.898 176.994 176.094 0.003 0.000 1.048 76 V CA 0.210 62.523 62.300 0.022 0.000 0.966 76 V CB 0.744 32.568 31.823 0.001 0.000 1.015 76 V HN 1.037 nan 8.190 nan 0.000 0.477 77 E N 3.362 123.564 120.200 0.002 0.000 2.473 77 E HA 0.301 4.650 4.350 -0.001 0.000 0.204 77 E C 1.551 178.144 176.600 -0.011 0.000 0.994 77 E CA 0.629 57.031 56.400 0.004 0.000 0.945 77 E CB 0.914 30.627 29.700 0.022 0.000 0.990 77 E HN 1.015 nan 8.360 nan 0.000 0.493 78 G N 1.377 110.157 108.800 -0.033 0.000 2.260 78 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.179 78 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.179 78 G C 0.586 175.457 174.900 -0.048 0.000 1.002 78 G CA -0.220 44.854 45.100 -0.043 0.000 0.677 78 G HN 0.115 nan 8.290 nan 0.000 0.486 79 N N 0.767 119.444 118.700 -0.038 0.000 2.177 79 N HA 0.191 4.930 4.740 -0.001 0.000 0.218 79 N C -0.031 175.454 175.510 -0.042 0.000 1.182 79 N CA 0.109 53.141 53.050 -0.030 0.000 0.882 79 N CB 0.812 39.298 38.487 -0.002 0.000 1.052 79 N HN 0.509 nan 8.380 nan 0.000 0.519 80 E N 1.134 121.278 120.200 -0.093 0.000 2.383 80 E HA 0.156 4.505 4.350 -0.001 0.000 0.264 80 E C -0.159 176.330 176.600 -0.184 0.000 1.050 80 E CA 0.410 56.732 56.400 -0.129 0.000 0.896 80 E CB 0.804 30.315 29.700 -0.316 0.000 0.982 80 E HN 0.069 nan 8.360 nan 0.000 0.424 81 Q N 1.664 121.423 119.800 -0.069 0.000 2.310 81 Q HA 0.393 4.732 4.340 -0.001 0.000 0.270 81 Q C -1.231 174.871 176.000 0.171 0.000 1.025 81 Q CA -0.645 55.132 55.803 -0.044 0.000 0.772 81 Q CB 1.301 30.042 28.738 0.005 0.000 1.253 81 Q HN 0.358 nan 8.270 nan 0.000 0.450 82 F N 3.340 123.271 119.950 -0.031 0.000 2.388 82 F HA 0.543 5.070 4.527 -0.001 0.000 0.358 82 F C -0.059 175.716 175.800 -0.041 0.000 1.122 82 F CA -1.283 56.692 58.000 -0.041 0.000 1.056 82 F CB 0.679 39.652 39.000 -0.045 0.000 1.155 82 F HN 0.346 nan 8.300 nan 0.000 0.461 83 I N 2.189 122.835 120.570 0.127 0.000 2.478 83 I HA 0.234 4.403 4.170 -0.001 0.000 0.287 83 I C -0.077 176.038 176.117 -0.004 0.000 1.042 83 I CA -0.527 60.798 61.300 0.042 0.000 1.067 83 I CB 2.003 40.012 38.000 0.015 0.000 1.233 83 I HN 0.329 nan 8.210 nan 0.000 0.431 84 S N 3.857 119.546 115.700 -0.018 0.000 2.572 84 S HA 0.394 4.864 4.470 -0.001 0.000 0.279 84 S C 0.428 174.992 174.600 -0.061 0.000 1.341 84 S CA -0.627 57.548 58.200 -0.043 0.000 1.043 84 S CB 1.046 64.222 63.200 -0.040 0.000 0.887 84 S HN 0.689 nan 8.310 nan 0.000 0.516 85 A N 1.984 124.764 122.820 -0.066 0.000 2.440 85 A HA 0.390 4.710 4.320 -0.001 0.000 0.251 85 A C 1.253 178.788 177.584 -0.082 0.000 1.089 85 A CA -0.201 51.786 52.037 -0.083 0.000 0.779 85 A CB 0.128 19.092 19.000 -0.059 0.000 1.022 85 A HN 0.920 nan 8.150 nan 0.000 0.492 86 S N 1.024 116.655 115.700 -0.115 0.000 2.486 86 S HA 0.189 4.659 4.470 -0.001 0.000 0.220 86 S C 0.409 174.968 174.600 -0.068 0.000 1.011 86 S CA 0.553 58.697 58.200 -0.093 0.000 0.921 86 S CB -0.308 62.821 63.200 -0.118 0.000 0.785 86 S HN 0.894 nan 8.310 nan 0.000 0.517 87 K N 0.497 120.850 120.400 -0.078 0.000 2.578 87 K HA 0.557 4.877 4.320 -0.001 0.000 0.269 87 K C -1.417 175.203 176.600 0.034 0.000 0.941 87 K CA -0.655 55.625 56.287 -0.011 0.000 0.847 87 K CB 1.365 33.861 32.500 -0.007 0.000 1.397 87 K HN 0.128 nan 8.250 nan 0.000 0.422 88 S N 1.377 117.141 115.700 0.106 0.000 2.599 88 S HA 0.779 5.248 4.470 -0.001 0.000 0.287 88 S C -0.598 174.122 174.600 0.201 0.000 1.105 88 S CA -0.874 57.431 58.200 0.176 0.000 0.899 88 S CB 1.037 64.374 63.200 0.228 0.000 1.100 88 S HN 0.604 nan 8.310 nan 0.000 0.482 89 I N 2.003 122.717 120.570 0.241 0.000 2.540 89 I HA 0.277 4.447 4.170 -0.001 0.000 0.280 89 I C -0.862 175.426 176.117 0.285 0.000 1.083 89 I CA -0.869 60.575 61.300 0.241 0.000 1.080 89 I CB 1.943 40.099 38.000 0.260 0.000 1.205 89 I HN 0.446 nan 8.210 nan 0.000 0.459 90 V N 4.909 124.922 119.914 0.165 0.000 2.715 90 V HA 0.047 4.167 4.120 -0.001 0.000 0.299 90 V C 0.817 176.992 176.094 0.134 0.000 1.054 90 V CA -0.202 62.160 62.300 0.105 0.000 1.077 90 V CB 0.752 32.558 31.823 -0.029 0.000 0.972 90 V HN 0.609 nan 8.190 nan 0.000 0.484 91 H N 7.708 126.724 119.070 -0.091 0.000 3.038 91 H HA 0.005 4.560 4.556 -0.001 0.000 0.338 91 H C -1.408 173.826 175.328 -0.157 0.000 1.041 91 H CA -0.847 54.964 56.048 -0.394 0.000 1.394 91 H CB 1.509 30.896 29.762 -0.625 0.000 1.357 91 H HN 0.417 nan 8.280 nan 0.000 0.600 92 P HA -0.093 nan 4.420 nan 0.000 0.219 92 P C 0.630 177.930 177.300 -0.000 0.000 1.146 92 P CA 1.008 63.991 63.100 -0.194 0.000 0.808 92 P CB 0.398 31.953 31.700 -0.241 0.000 0.779 93 S N -1.964 113.863 115.700 0.212 0.000 2.575 93 S HA 0.097 4.567 4.470 -0.001 0.000 0.237 93 S C 0.196 174.908 174.600 0.187 0.000 0.975 93 S CA -0.614 57.706 58.200 0.199 0.000 0.960 93 S CB -0.799 62.523 63.200 0.203 0.000 0.822 93 S HN 0.088 nan 8.310 nan 0.000 0.472 94 Y N 4.038 124.384 120.300 0.077 0.000 2.717 94 Y HA 0.174 4.725 4.550 0.001 0.000 0.330 94 Y C 0.175 176.069 175.900 -0.011 0.000 1.217 94 Y CA -0.358 57.744 58.100 0.003 0.000 1.506 94 Y CB 0.166 38.629 38.460 0.004 0.000 1.268 94 Y HN 0.096 nan 8.280 nan 0.000 0.561 95 N N 3.674 122.051 118.700 -0.538 0.000 2.443 95 N HA 0.079 4.819 4.740 -0.001 0.000 0.269 95 N C 0.159 175.126 175.510 -0.905 0.000 0.985 95 N CA 0.267 52.969 53.050 -0.580 0.000 0.921 95 N CB 1.472 39.793 38.487 -0.277 0.000 1.195 95 N HN 0.765 nan 8.380 nan 0.000 0.492 96 S N 3.045 118.205 115.700 -0.900 0.000 2.489 96 S HA -0.006 4.464 4.470 -0.001 0.000 0.228 96 S C 1.103 175.521 174.600 -0.303 0.000 0.995 96 S CA 0.377 58.224 58.200 -0.589 0.000 0.934 96 S CB 0.066 63.113 63.200 -0.256 0.000 0.771 96 S HN 0.500 nan 8.310 nan 0.000 0.522 97 N N 2.232 120.763 118.700 -0.281 0.000 2.207 97 N HA -0.034 4.705 4.740 -0.001 0.000 0.182 97 N C 1.935 177.284 175.510 -0.269 0.000 1.020 97 N CA 2.038 54.954 53.050 -0.223 0.000 0.858 97 N CB -0.741 37.642 38.487 -0.175 0.000 0.991 97 N HN 0.802 nan 8.380 nan 0.000 0.427 98 T N -1.524 112.866 114.554 -0.275 0.000 3.037 98 T HA 0.251 4.601 4.350 -0.001 0.000 0.251 98 T C 1.063 175.556 174.700 -0.346 0.000 1.079 98 T CA -0.070 61.854 62.100 -0.293 0.000 1.067 98 T CB 0.052 68.805 68.868 -0.192 0.000 0.948 98 T HN 0.185 nan 8.240 nan 0.000 0.496 99 L N -0.096 120.962 121.223 -0.276 0.000 4.429 99 L HA -0.177 4.162 4.340 -0.001 0.000 0.422 99 L C 0.160 177.057 176.870 0.045 0.000 1.149 99 L CA 0.158 54.944 54.840 -0.091 0.000 0.972 99 L CB -2.505 39.428 42.059 -0.210 0.000 2.059 99 L HN 0.372 nan 8.230 nan 0.000 0.870 100 N N 2.210 120.897 118.700 -0.021 0.000 2.492 100 N HA 0.105 4.844 4.740 -0.001 0.000 0.262 100 N C 0.723 176.285 175.510 0.087 0.000 1.202 100 N CA 0.695 53.770 53.050 0.041 0.000 0.926 100 N CB 0.271 38.756 38.487 -0.003 0.000 1.078 100 N HN 0.256 nan 8.380 nan 0.000 0.454 101 N N 1.021 119.762 118.700 0.069 0.000 2.780 101 N HA -0.217 4.523 4.740 -0.001 0.000 0.247 101 N C -1.317 174.152 175.510 -0.068 0.000 1.076 101 N CA 0.402 53.390 53.050 -0.102 0.000 0.688 101 N CB -1.158 37.184 38.487 -0.241 0.000 0.957 101 N HN 0.648 nan 8.380 nan 0.000 0.551 102 D N 1.354 121.757 120.400 0.005 0.000 2.551 102 D HA 0.438 5.078 4.640 -0.001 0.000 0.223 102 D C -0.019 176.178 176.300 -0.173 0.000 1.144 102 D CA 0.061 54.059 54.000 -0.004 0.000 1.025 102 D CB -0.199 40.717 40.800 0.194 0.000 1.085 102 D HN 0.504 nan 8.370 nan 0.000 0.506 103 I N 2.423 122.817 120.570 -0.293 0.000 2.752 103 I HA 0.393 4.562 4.170 -0.001 0.000 0.295 103 I C -1.397 174.679 176.117 -0.068 0.000 1.219 103 I CA -0.821 60.349 61.300 -0.217 0.000 1.030 103 I CB 1.439 39.185 38.000 -0.423 0.000 1.259 103 I HN 0.180 nan 8.210 nan 0.000 0.423 104 M N 6.203 125.852 119.600 0.082 0.000 2.618 104 M HA 0.623 5.102 4.480 -0.001 0.000 0.281 104 M C -2.213 174.256 176.300 0.282 0.000 1.267 104 M CA -0.888 54.551 55.300 0.232 0.000 0.845 104 M CB 2.428 35.111 32.600 0.137 0.000 1.732 104 M HN 0.412 nan 8.290 nan 0.000 0.461 105 L N 1.951 123.366 121.223 0.321 0.000 2.346 105 L HA 0.717 5.057 4.340 -0.001 0.000 0.274 105 L C -1.171 175.904 176.870 0.342 0.000 1.007 105 L CA -0.757 54.266 54.840 0.305 0.000 0.818 105 L CB 2.335 44.505 42.059 0.184 0.000 1.284 105 L HN 0.674 nan 8.230 nan 0.000 0.424 106 I N 2.600 123.360 120.570 0.317 0.000 2.466 106 I HA 0.341 4.511 4.170 -0.001 0.000 0.289 106 I C -0.456 175.602 176.117 -0.099 0.000 1.026 106 I CA -0.593 60.781 61.300 0.123 0.000 1.078 106 I CB 2.090 40.131 38.000 0.070 0.000 1.249 106 I HN 0.483 nan 8.210 nan 0.000 0.429 107 K N 6.793 126.911 120.400 -0.470 0.000 2.156 107 K HA 0.582 4.902 4.320 -0.001 0.000 0.271 107 K C -0.925 175.384 176.600 -0.485 0.000 0.995 107 K CA -0.590 55.108 56.287 -0.983 0.000 0.890 107 K CB 1.111 32.783 32.500 -1.380 0.000 1.073 107 K HN 0.550 nan 8.250 nan 0.000 0.454 108 L N 4.816 125.783 121.223 -0.426 0.000 2.371 108 L HA 0.171 4.511 4.340 -0.001 0.000 0.272 108 L C 1.350 178.096 176.870 -0.206 0.000 1.124 108 L CA -0.224 54.477 54.840 -0.232 0.000 0.816 108 L CB 0.923 42.887 42.059 -0.158 0.000 1.129 108 L HN 0.720 nan 8.230 nan 0.000 0.448 109 K N 0.856 121.177 120.400 -0.132 0.000 2.209 109 K HA -0.075 4.245 4.320 -0.001 0.000 0.204 109 K C 0.495 177.046 176.600 -0.081 0.000 1.048 109 K CA 0.984 57.211 56.287 -0.100 0.000 0.940 109 K CB 0.077 32.537 32.500 -0.066 0.000 0.729 109 K HN 0.768 nan 8.250 nan 0.000 0.451 110 S N -0.954 114.703 115.700 -0.072 0.000 2.595 110 S HA 0.644 5.113 4.470 -0.001 0.000 0.281 110 S C -0.779 173.791 174.600 -0.050 0.000 1.117 110 S CA -1.218 56.951 58.200 -0.051 0.000 0.873 110 S CB 2.065 65.247 63.200 -0.031 0.000 1.108 110 S HN 0.103 nan 8.310 nan 0.000 0.477 111 A N 1.324 124.124 122.820 -0.033 0.000 2.440 111 A HA 0.682 5.002 4.320 -0.001 0.000 0.251 111 A C 0.794 178.374 177.584 -0.007 0.000 1.089 111 A CA -0.084 51.941 52.037 -0.019 0.000 0.779 111 A CB -0.604 18.395 19.000 -0.003 0.000 1.022 111 A HN 1.666 nan 8.150 nan 0.000 0.492 112 A N 2.549 125.371 122.820 0.004 0.000 2.425 112 A HA 0.479 4.799 4.320 -0.001 0.000 0.242 112 A C 0.696 178.289 177.584 0.017 0.000 1.077 112 A CA -0.002 52.044 52.037 0.014 0.000 0.781 112 A CB -0.041 18.977 19.000 0.030 0.000 1.020 112 A HN 0.931 nan 8.150 nan 0.000 0.494 113 S N 1.535 117.242 115.700 0.013 0.000 2.416 113 S HA 0.405 4.875 4.470 -0.001 0.000 0.287 113 S C -0.184 174.427 174.600 0.019 0.000 1.139 113 S CA -0.237 57.970 58.200 0.012 0.000 1.058 113 S CB -0.179 63.023 63.200 0.002 0.000 0.967 113 S HN 0.478 nan 8.310 nan 0.000 0.495 114 L N 4.789 126.027 121.223 0.025 0.000 2.312 114 L HA 0.543 4.882 4.340 -0.001 0.000 0.281 114 L C 0.222 177.108 176.870 0.027 0.000 1.070 114 L CA -0.500 54.360 54.840 0.033 0.000 0.805 114 L CB 0.579 42.662 42.059 0.040 0.000 1.174 114 L HN 0.727 nan 8.230 nan 0.000 0.434 115 N N -0.983 117.734 118.700 0.028 0.000 3.378 115 N HA 0.162 4.902 4.740 -0.001 0.000 0.294 115 N C 0.300 175.827 175.510 0.028 0.000 1.544 115 N CA -0.277 52.786 53.050 0.023 0.000 0.872 115 N CB 0.542 39.038 38.487 0.016 0.000 1.670 115 N HN 0.317 nan 8.380 nan 0.000 0.551 116 S N -0.387 115.327 115.700 0.024 0.000 2.383 116 S HA -0.152 4.317 4.470 -0.001 0.000 0.229 116 S C 1.369 175.986 174.600 0.028 0.000 1.030 116 S CA 0.862 59.078 58.200 0.027 0.000 1.002 116 S CB -0.490 62.723 63.200 0.021 0.000 0.829 116 S HN 0.558 nan 8.310 nan 0.000 0.467 117 R N 0.265 120.778 120.500 0.022 0.000 2.246 117 R HA 0.289 4.628 4.340 -0.001 0.000 0.199 117 R C -0.501 175.813 176.300 0.023 0.000 0.984 117 R CA 0.341 56.452 56.100 0.017 0.000 1.015 117 R CB 0.236 30.544 30.300 0.014 0.000 0.930 117 R HN 0.274 nan 8.270 nan 0.000 0.475 118 V N 0.958 120.892 119.914 0.034 0.000 2.447 118 V HA 0.638 4.757 4.120 -0.001 0.000 0.292 118 V C -0.729 175.403 176.094 0.062 0.000 1.021 118 V CA -0.771 61.557 62.300 0.047 0.000 0.850 118 V CB 1.451 33.300 31.823 0.043 0.000 1.005 118 V HN 0.184 nan 8.190 nan 0.000 0.426 119 A N 3.426 126.300 122.820 0.090 0.000 2.549 119 A HA 0.888 5.207 4.320 -0.001 0.000 0.297 119 A C -0.131 177.544 177.584 0.153 0.000 1.061 119 A CA -0.381 51.721 52.037 0.108 0.000 0.690 119 A CB 1.941 21.007 19.000 0.111 0.000 1.287 119 A HN 0.975 nan 8.150 nan 0.000 0.402 120 S N 0.383 116.157 115.700 0.122 0.000 2.603 120 S HA 0.621 5.090 4.470 -0.001 0.000 0.268 120 S C -0.082 174.577 174.600 0.098 0.000 1.317 120 S CA -0.228 58.044 58.200 0.120 0.000 1.012 120 S CB 0.812 64.063 63.200 0.085 0.000 0.926 120 S HN 1.241 nan 8.310 nan 0.000 0.539 121 I N 1.133 121.720 120.570 0.028 0.000 2.412 121 I HA 0.420 4.590 4.170 -0.001 0.000 0.296 121 I C -0.011 176.056 176.117 -0.084 0.000 0.987 121 I CA -0.147 61.069 61.300 -0.140 0.000 1.180 121 I CB 1.760 39.450 38.000 -0.516 0.000 1.340 121 I HN 0.782 nan 8.210 nan 0.000 0.455 122 S N 6.597 122.247 115.700 -0.082 0.000 2.562 122 S HA 0.392 4.861 4.470 -0.001 0.000 0.281 122 S C -0.043 174.527 174.600 -0.049 0.000 1.333 122 S CA -0.443 57.728 58.200 -0.048 0.000 1.052 122 S CB 0.212 63.388 63.200 -0.040 0.000 0.884 122 S HN 0.457 nan 8.310 nan 0.000 0.506 123 L N 4.202 125.412 121.223 -0.022 0.000 2.436 123 L HA 0.341 4.681 4.340 -0.001 0.000 0.265 123 L C -1.886 174.980 176.870 -0.007 0.000 1.168 123 L CA -1.976 52.862 54.840 -0.004 0.000 0.815 123 L CB 0.052 42.117 42.059 0.011 0.000 1.109 123 L HN 0.384 nan 8.230 nan 0.000 0.462 124 P HA 0.129 nan 4.420 nan 0.000 0.275 124 P C -0.551 176.747 177.300 -0.003 0.000 1.228 124 P CA -0.378 62.718 63.100 -0.007 0.000 0.786 124 P CB 0.776 32.475 31.700 -0.002 0.000 0.927 128 c N 2.188 120.761 118.600 -0.045 0.000 2.657 128 c HA 0.768 5.338 4.570 -0.001 0.000 0.404 128 c C 1.520 175.551 174.090 -0.099 0.000 1.291 128 c CA 0.348 56.635 56.329 -0.070 0.000 2.218 128 c CB -0.300 42.172 42.510 -0.064 0.000 2.687 128 c HN 1.119 nan 8.230 nan 0.000 0.634 129 A N 3.018 125.744 122.820 -0.157 0.000 2.286 129 A HA 0.635 4.954 4.320 -0.001 0.000 0.286 129 A C 0.317 177.787 177.584 -0.190 0.000 1.097 129 A CA -0.103 51.827 52.037 -0.179 0.000 0.821 129 A CB 0.360 19.220 19.000 -0.234 0.000 1.076 129 A HN 0.887 nan 8.150 nan 0.000 0.490 133 G N 0.632 109.394 108.800 -0.064 0.000 2.234 133 G HA2 -0.098 3.862 3.960 -0.001 0.000 0.235 133 G HA3 -0.098 3.862 3.960 -0.001 0.000 0.235 133 G C 0.535 175.399 174.900 -0.059 0.000 0.997 133 G CA 0.566 45.633 45.100 -0.055 0.000 0.623 133 G HN 1.749 nan 8.290 nan 0.000 0.514 134 T N 1.641 116.149 114.554 -0.076 0.000 2.867 134 T HA 0.412 4.761 4.350 -0.001 0.000 0.297 134 T C 0.357 175.017 174.700 -0.068 0.000 0.989 134 T CA 0.625 62.681 62.100 -0.073 0.000 1.159 134 T CB 1.441 70.248 68.868 -0.100 0.000 0.928 134 T HN 0.500 nan 8.240 nan 0.000 0.538 135 Q N 2.019 121.793 119.800 -0.042 0.000 2.286 135 Q HA 0.395 4.734 4.340 -0.001 0.000 0.257 135 Q C -0.967 175.021 176.000 -0.020 0.000 0.941 135 Q CA -0.161 55.627 55.803 -0.024 0.000 0.912 135 Q CB 0.350 29.090 28.738 0.004 0.000 1.192 135 Q HN 0.803 nan 8.270 nan 0.000 0.410 136 c N 2.780 121.371 118.600 -0.016 0.000 2.913 136 c HA 0.683 5.253 4.570 -0.001 0.000 0.322 136 c C -1.094 173.010 174.090 0.023 0.000 1.292 136 c CA -1.007 55.316 56.329 -0.010 0.000 1.649 136 c CB 1.200 43.685 42.510 -0.042 0.000 2.139 136 c HN 0.849 nan 8.230 nan 0.000 0.475 137 L N 2.187 123.431 121.223 0.035 0.000 2.305 137 L HA 0.711 5.051 4.340 -0.001 0.000 0.284 137 L C -0.832 176.060 176.870 0.037 0.000 1.013 137 L CA 0.020 54.896 54.840 0.060 0.000 0.819 137 L CB 0.410 42.526 42.059 0.096 0.000 1.227 137 L HN 0.567 nan 8.230 nan 0.000 0.417 138 I N 4.163 124.740 120.570 0.012 0.000 2.441 138 I HA 0.636 4.806 4.170 -0.001 0.000 0.295 138 I C -0.313 175.782 176.117 -0.037 0.000 0.994 138 I CA -0.378 60.921 61.300 -0.001 0.000 1.144 138 I CB 1.973 39.972 38.000 -0.002 0.000 1.314 138 I HN 0.728 nan 8.210 nan 0.000 0.445 139 S N 3.247 118.918 115.700 -0.048 0.000 2.588 139 S HA 1.006 5.475 4.470 -0.001 0.000 0.275 139 S C -0.530 173.967 174.600 -0.171 0.000 1.130 139 S CA -0.711 57.389 58.200 -0.167 0.000 0.855 139 S CB 2.517 65.574 63.200 -0.238 0.000 1.116 139 S HN 1.137 nan 8.310 nan 0.000 0.472 140 G N -0.223 108.385 108.800 -0.319 0.000 2.313 140 G HA2 0.375 4.335 3.960 -0.001 0.000 0.296 140 G HA3 0.375 4.335 3.960 -0.001 0.000 0.296 140 G C -1.438 173.245 174.900 -0.361 0.000 1.356 140 G CA -0.801 44.132 45.100 -0.278 0.000 0.833 140 G HN 0.647 nan 8.290 nan 0.000 0.552 141 W N 1.221 122.479 121.300 -0.069 0.000 3.067 141 W HA 0.405 5.064 4.660 -0.001 0.000 0.417 141 W C 1.024 177.567 176.519 0.039 0.000 1.029 141 W CA -0.074 57.188 57.345 -0.138 0.000 1.992 141 W CB 0.842 30.009 29.460 -0.488 0.000 1.122 141 W HN 0.794 nan 8.180 nan 0.000 0.681 142 G N 1.099 110.062 108.800 0.271 0.000 2.588 142 G HA2 -0.038 3.922 3.960 -0.001 0.000 0.278 142 G HA3 -0.038 3.922 3.960 -0.001 0.000 0.278 142 G C -0.009 174.909 174.900 0.030 0.000 1.307 142 G CA -0.448 44.834 45.100 0.303 0.000 1.016 142 G HN -0.063 nan 8.290 nan 0.000 0.503 143 N N -0.772 117.794 118.700 -0.222 0.000 2.412 143 N HA -0.003 4.737 4.740 -0.001 0.000 0.254 143 N C 1.444 176.814 175.510 -0.234 0.000 1.232 143 N CA 0.779 53.483 53.050 -0.577 0.000 0.880 143 N CB 0.959 39.144 38.487 -0.502 0.000 1.076 143 N HN 0.469 nan 8.380 nan 0.000 0.458 144 T N -0.900 113.525 114.554 -0.216 0.000 3.069 144 T HA 0.255 4.604 4.350 -0.001 0.000 0.252 144 T C 0.102 174.754 174.700 -0.080 0.000 1.053 144 T CA -0.014 62.022 62.100 -0.107 0.000 0.964 144 T CB 0.176 68.998 68.868 -0.077 0.000 1.005 144 T HN 0.180 nan 8.240 nan 0.000 0.532 145 K N 1.755 122.096 120.400 -0.099 0.000 2.259 145 K HA 0.496 4.815 4.320 -0.001 0.000 0.252 145 K C 0.936 177.513 176.600 -0.038 0.000 0.936 145 K CA -0.407 55.846 56.287 -0.057 0.000 0.810 145 K CB 1.934 34.401 32.500 -0.054 0.000 1.143 145 K HN 0.186 nan 8.250 nan 0.000 0.427 146 S N -0.505 115.186 115.700 -0.015 0.000 2.478 146 S HA 0.077 4.547 4.470 -0.001 0.000 0.222 146 S C 0.425 175.029 174.600 0.006 0.000 1.008 146 S CA 0.018 58.219 58.200 0.001 0.000 0.928 146 S CB 0.206 63.411 63.200 0.008 0.000 0.781 146 S HN 0.345 nan 8.310 nan 0.000 0.518 147 S N 0.933 116.634 115.700 0.001 0.000 2.605 147 S HA 0.730 5.199 4.470 -0.001 0.000 0.308 147 S C 0.317 174.919 174.600 0.003 0.000 1.113 147 S CA -0.290 57.914 58.200 0.007 0.000 1.049 147 S CB 1.207 64.412 63.200 0.008 0.000 1.001 147 S HN 1.037 nan 8.310 nan 0.000 0.480 148 G N 2.504 111.310 108.800 0.010 0.000 2.642 148 G HA2 -0.102 3.857 3.960 -0.001 0.000 0.231 148 G HA3 -0.102 3.857 3.960 -0.001 0.000 0.231 148 G C -0.688 174.210 174.900 -0.004 0.000 1.338 148 G CA -0.383 44.724 45.100 0.012 0.000 0.883 148 G HN 0.910 nan 8.290 nan 0.000 0.570 149 T N -0.097 114.456 114.554 -0.002 0.000 3.071 149 T HA 0.652 5.002 4.350 -0.001 0.000 0.311 149 T C -0.714 173.969 174.700 -0.029 0.000 1.042 149 T CA 0.434 62.520 62.100 -0.023 0.000 1.028 149 T CB 1.655 70.579 68.868 0.093 0.000 1.068 149 T HN 1.525 nan 8.240 nan 0.000 0.451 150 S N 2.523 118.132 115.700 -0.152 0.000 2.649 150 S HA 0.602 5.071 4.470 -0.001 0.000 0.274 150 S C -1.841 172.625 174.600 -0.222 0.000 1.176 150 S CA -0.586 57.566 58.200 -0.079 0.000 0.988 150 S CB 0.508 63.681 63.200 -0.044 0.000 1.071 150 S HN 0.550 nan 8.310 nan 0.000 0.478 151 Y N 4.699 125.031 120.300 0.053 0.000 2.328 151 Y HA 0.439 4.988 4.550 -0.001 0.000 0.337 151 Y C -1.354 174.586 175.900 0.066 0.000 1.008 151 Y CA -1.656 56.485 58.100 0.069 0.000 1.129 151 Y CB 1.416 39.924 38.460 0.080 0.000 1.185 151 Y HN 0.526 nan 8.280 nan 0.000 0.476 152 P HA 0.061 nan 4.420 nan 0.000 0.249 152 P C -0.035 177.351 177.300 0.143 0.000 1.583 152 P CA 0.155 63.327 63.100 0.120 0.000 0.988 152 P CB 0.365 32.104 31.700 0.065 0.000 1.530 153 D N -0.103 120.394 120.400 0.163 0.000 8.216 153 D HA -0.220 4.420 4.640 -0.001 0.000 0.208 153 D C 1.140 177.608 176.300 0.280 0.000 2.222 153 D CA 1.714 55.812 54.000 0.164 0.000 0.317 153 D CB -0.888 39.968 40.800 0.092 0.000 0.306 153 D HN 0.323 nan 8.370 nan 0.000 1.099 154 V N -1.967 118.089 119.914 0.237 0.000 2.834 154 V HA 0.504 4.624 4.120 -0.001 0.000 0.313 154 V C 0.233 176.356 176.094 0.048 0.000 1.060 154 V CA -1.285 61.150 62.300 0.226 0.000 0.989 154 V CB 1.890 33.771 31.823 0.097 0.000 1.041 154 V HN -0.003 nan 8.190 nan 0.000 0.459 155 L N 3.402 124.529 121.223 -0.160 0.000 2.453 155 L HA 0.405 4.744 4.340 -0.001 0.000 0.272 155 L C 0.220 176.813 176.870 -0.462 0.000 1.182 155 L CA 0.652 55.048 54.840 -0.741 0.000 0.858 155 L CB -0.021 41.585 42.059 -0.756 0.000 1.120 155 L HN 0.758 nan 8.230 nan 0.000 0.474 156 K N 3.953 124.061 120.400 -0.488 0.000 2.156 156 K HA 0.554 4.873 4.320 -0.001 0.000 0.250 156 K C -1.090 175.248 176.600 -0.436 0.000 0.955 156 K CA -0.436 55.626 56.287 -0.375 0.000 0.855 156 K CB 1.705 34.058 32.500 -0.245 0.000 1.101 156 K HN 0.600 nan 8.250 nan 0.000 0.434 157 c N 1.488 119.743 118.600 -0.576 0.000 2.802 157 c HA 0.670 5.240 4.570 -0.001 0.000 0.307 157 c C -1.140 172.658 174.090 -0.487 0.000 1.222 157 c CA -0.808 55.141 56.329 -0.634 0.000 1.580 157 c CB 1.490 43.366 42.510 -1.057 0.000 2.119 157 c HN 0.758 nan 8.230 nan 0.000 0.479 158 L N 2.644 123.780 121.223 -0.145 0.000 2.505 158 L HA 0.527 4.866 4.340 -0.001 0.000 0.266 158 L C -0.943 176.031 176.870 0.174 0.000 0.954 158 L CA -0.172 54.725 54.840 0.095 0.000 0.852 158 L CB 1.196 43.307 42.059 0.086 0.000 1.282 158 L HN 0.620 nan 8.230 nan 0.000 0.403 159 K N 4.010 124.571 120.400 0.269 0.000 2.227 159 K HA 0.861 5.181 4.320 -0.001 0.000 0.280 159 K C -0.868 175.875 176.600 0.240 0.000 1.041 159 K CA -0.313 56.096 56.287 0.204 0.000 0.905 159 K CB 1.538 34.145 32.500 0.178 0.000 1.068 159 K HN 0.737 nan 8.250 nan 0.000 0.470 160 A N 4.245 127.144 122.820 0.133 0.000 2.574 160 A HA 0.588 4.907 4.320 -0.001 0.000 0.297 160 A C -2.853 174.673 177.584 -0.097 0.000 1.062 160 A CA -1.479 50.571 52.037 0.022 0.000 0.686 160 A CB 1.648 20.660 19.000 0.021 0.000 1.285 160 A HN 0.428 nan 8.150 nan 0.000 0.403 161 P HA 0.505 nan 4.420 nan 0.000 0.284 161 P C -0.522 176.705 177.300 -0.122 0.000 1.258 161 P CA -0.345 62.663 63.100 -0.153 0.000 0.824 161 P CB 0.851 32.452 31.700 -0.164 0.000 1.038 162 I N 2.206 122.728 120.570 -0.080 0.000 2.648 162 I HA 0.060 4.230 4.170 -0.001 0.000 0.284 162 I C 0.878 176.979 176.117 -0.026 0.000 1.153 162 I CA -0.033 61.248 61.300 -0.032 0.000 1.426 162 I CB -0.047 37.861 38.000 -0.153 0.000 1.381 162 I HN 0.123 nan 8.210 nan 0.000 0.571 163 L N 5.233 126.477 121.223 0.035 0.000 2.375 163 L HA 0.315 4.654 4.340 -0.001 0.000 0.268 163 L C 0.703 177.593 176.870 0.034 0.000 1.058 163 L CA -0.661 54.191 54.840 0.020 0.000 0.803 163 L CB 1.420 43.499 42.059 0.033 0.000 1.212 163 L HN 0.693 nan 8.230 nan 0.000 0.451 164 S N -1.000 114.710 115.700 0.017 0.000 2.563 164 S HA -0.074 4.396 4.470 -0.001 0.000 0.284 164 S C 0.632 175.259 174.600 0.045 0.000 1.331 164 S CA -0.320 57.892 58.200 0.020 0.000 1.047 164 S CB 0.958 64.165 63.200 0.011 0.000 0.859 164 S HN 0.764 nan 8.310 nan 0.000 0.514 165 D N 2.050 122.477 120.400 0.046 0.000 2.123 165 D HA -0.185 4.455 4.640 -0.001 0.000 0.196 165 D C 2.166 178.500 176.300 0.057 0.000 0.992 165 D CA 2.133 56.171 54.000 0.062 0.000 0.833 165 D CB -0.361 40.471 40.800 0.052 0.000 0.954 165 D HN 0.707 nan 8.370 nan 0.000 0.455 166 S N -0.645 115.078 115.700 0.040 0.000 2.368 166 S HA -0.206 4.264 4.470 -0.001 0.000 0.225 166 S C 2.162 176.784 174.600 0.036 0.000 1.030 166 S CA 1.553 59.774 58.200 0.035 0.000 0.999 166 S CB -0.903 62.311 63.200 0.023 0.000 0.844 166 S HN 0.362 nan 8.310 nan 0.000 0.459 167 S N 0.674 116.394 115.700 0.032 0.000 2.383 167 S HA -0.111 4.359 4.470 -0.001 0.000 0.227 167 S C 2.123 176.747 174.600 0.040 0.000 1.026 167 S CA 0.771 58.986 58.200 0.025 0.000 0.981 167 S CB -1.357 61.853 63.200 0.017 0.000 0.818 167 S HN 0.680 nan 8.310 nan 0.000 0.472 168 c N 2.159 120.801 118.600 0.070 0.000 2.432 168 c HA 0.066 4.635 4.570 -0.001 0.000 0.277 168 c C 2.728 176.905 174.090 0.145 0.000 1.249 168 c CA 1.145 57.543 56.329 0.115 0.000 1.725 168 c CB -1.197 41.385 42.510 0.120 0.000 2.028 168 c HN 0.654 nan 8.230 nan 0.000 0.477 169 K N 0.456 120.923 120.400 0.113 0.000 2.097 169 K HA -0.091 4.229 4.320 -0.001 0.000 0.206 169 K C 2.232 178.886 176.600 0.090 0.000 1.049 169 K CA 1.724 58.081 56.287 0.117 0.000 0.933 169 K CB -0.223 32.330 32.500 0.087 0.000 0.717 169 K HN 0.433 nan 8.250 nan 0.000 0.442 170 S N 0.895 116.625 115.700 0.051 0.000 2.382 170 S HA -0.128 4.342 4.470 -0.001 0.000 0.228 170 S C 2.091 176.679 174.600 -0.021 0.000 1.027 170 S CA 1.187 59.398 58.200 0.018 0.000 0.991 170 S CB -0.150 63.054 63.200 0.006 0.000 0.823 170 S HN 0.431 nan 8.310 nan 0.000 0.469 171 A N -0.007 122.778 122.820 -0.058 0.000 1.930 171 A HA 0.030 4.349 4.320 -0.001 0.000 0.217 171 A C 0.422 177.778 177.584 -0.379 0.000 1.175 171 A CA 1.008 52.895 52.037 -0.250 0.000 0.627 171 A CB -0.288 18.508 19.000 -0.341 0.000 0.815 171 A HN 0.534 nan 8.150 nan 0.000 0.443 172 Y N -0.511 119.824 120.300 0.059 0.000 2.584 172 Y HA 0.335 4.884 4.550 -0.002 0.000 0.358 172 Y C -2.719 173.247 175.900 0.109 0.000 1.028 172 Y CA -3.327 54.843 58.100 0.116 0.000 1.148 172 Y CB 0.374 38.945 38.460 0.185 0.000 1.126 172 Y HN 0.093 nan 8.280 nan 0.000 0.658 173 P HA 0.077 nan 4.420 nan 0.000 0.262 173 P C 1.058 178.434 177.300 0.127 0.000 1.182 173 P CA 1.495 64.667 63.100 0.120 0.000 0.761 173 P CB 0.795 32.539 31.700 0.072 0.000 0.795 174 G N 2.889 111.751 108.800 0.103 0.000 2.162 174 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.260 174 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.260 174 G C 0.654 175.603 174.900 0.082 0.000 0.976 174 G CA 0.401 45.546 45.100 0.076 0.000 0.655 174 G HN 0.581 nan 8.290 nan 0.000 0.533 175 Q N -1.066 118.821 119.800 0.145 0.000 2.245 175 Q HA 0.365 4.704 4.340 -0.001 0.000 0.250 175 Q C 0.584 176.717 176.000 0.222 0.000 0.830 175 Q CA -0.153 55.742 55.803 0.154 0.000 0.950 175 Q CB 1.136 30.020 28.738 0.244 0.000 1.124 175 Q HN 0.481 nan 8.270 nan 0.000 0.502 176 I N 2.719 123.416 120.570 0.212 0.000 2.304 176 I HA 0.169 4.338 4.170 -0.001 0.000 0.291 176 I C 0.784 176.982 176.117 0.134 0.000 1.018 176 I CA 0.034 61.451 61.300 0.195 0.000 1.260 176 I CB 0.665 38.765 38.000 0.166 0.000 1.390 176 I HN 0.080 nan 8.210 nan 0.000 0.475 177 T N 1.603 116.235 114.554 0.130 0.000 2.897 177 T HA 0.220 4.569 4.350 -0.001 0.000 0.278 177 T C 1.265 176.021 174.700 0.093 0.000 0.981 177 T CA -0.194 61.962 62.100 0.093 0.000 0.973 177 T CB 1.177 70.092 68.868 0.078 0.000 1.092 177 T HN 0.579 nan 8.240 nan 0.000 0.543 178 S N 0.192 115.933 115.700 0.067 0.000 2.547 178 S HA -0.052 4.418 4.470 -0.001 0.000 0.235 178 S C 0.977 175.621 174.600 0.073 0.000 0.980 178 S CA 0.180 58.415 58.200 0.059 0.000 0.941 178 S CB -0.650 62.565 63.200 0.025 0.000 0.763 178 S HN 0.709 nan 8.310 nan 0.000 0.532 179 N N 0.796 119.555 118.700 0.099 0.000 2.251 179 N HA 0.371 5.111 4.740 -0.001 0.000 0.217 179 N C -0.464 175.172 175.510 0.209 0.000 1.124 179 N CA 0.234 53.377 53.050 0.154 0.000 0.843 179 N CB 0.317 38.914 38.487 0.183 0.000 1.024 179 N HN 0.523 nan 8.380 nan 0.000 0.501 180 M N 0.315 120.024 119.600 0.182 0.000 2.518 180 M HA 0.462 4.941 4.480 -0.001 0.000 0.300 180 M C -1.249 175.175 176.300 0.208 0.000 1.175 180 M CA -1.018 54.366 55.300 0.140 0.000 0.890 180 M CB 2.570 35.234 32.600 0.107 0.000 1.710 180 M HN -0.044 nan 8.290 nan 0.000 0.453 181 F N -0.990 119.003 119.950 0.071 0.000 2.626 181 F HA 0.886 5.412 4.527 -0.002 0.000 0.311 181 F C -1.212 174.631 175.800 0.072 0.000 1.088 181 F CA -1.064 56.971 58.000 0.060 0.000 0.949 181 F CB 0.754 39.789 39.000 0.058 0.000 1.322 181 F HN 0.517 nan 8.300 nan 0.000 0.461 182 c N 0.957 119.703 118.600 0.244 0.000 2.380 182 c HA 0.971 5.541 4.570 -0.001 0.000 0.393 182 c C 1.044 175.325 174.090 0.319 0.000 1.284 182 c CA 0.641 57.069 56.329 0.165 0.000 2.033 182 c CB 0.531 43.108 42.510 0.112 0.000 2.165 182 c HN 1.508 nan 8.230 nan 0.000 0.540 183 G N 0.105 108.838 108.800 -0.111 0.000 2.481 183 G HA2 -0.110 3.850 3.960 -0.001 0.000 0.230 183 G HA3 -0.110 3.850 3.960 -0.001 0.000 0.230 183 G C -1.470 173.120 174.900 -0.517 0.000 1.210 183 G CA -0.144 44.849 45.100 -0.179 0.000 0.936 183 G HN 0.701 nan 8.290 nan 0.000 0.583 184 Y N 0.059 120.393 120.300 0.056 0.000 2.332 184 Y HA 0.556 5.106 4.550 -0.000 0.000 0.325 184 Y C 1.270 177.186 175.900 0.027 0.000 1.054 184 Y CA -0.764 57.358 58.100 0.037 0.000 1.119 184 Y CB 1.530 40.009 38.460 0.032 0.000 1.168 184 Y HN 0.453 nan 8.280 nan 0.000 0.439 185 L N 1.961 123.254 121.223 0.116 0.000 2.265 185 L HA -0.161 4.179 4.340 -0.001 0.000 0.215 185 L C 2.297 179.208 176.870 0.069 0.000 1.117 185 L CA 1.240 56.119 54.840 0.065 0.000 0.782 185 L CB -0.084 41.994 42.059 0.031 0.000 0.914 185 L HN 0.730 nan 8.230 nan 0.000 0.441 186 E N 0.558 120.819 120.200 0.100 0.000 2.008 186 E HA -0.153 4.196 4.350 -0.001 0.000 0.191 186 E C 1.705 178.336 176.600 0.052 0.000 0.986 186 E CA 1.476 57.915 56.400 0.065 0.000 0.807 186 E CB -0.335 29.401 29.700 0.060 0.000 0.766 186 E HN 0.315 nan 8.360 nan 0.000 0.450 187 G N 1.017 109.831 108.800 0.025 0.000 2.253 187 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.209 187 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.209 187 G C 0.189 175.083 174.900 -0.010 0.000 0.997 187 G CA 0.118 45.215 45.100 -0.005 0.000 0.640 187 G HN 0.256 nan 8.290 nan 0.000 0.496 188 K N 0.634 121.048 120.400 0.024 0.000 2.578 188 K HA 0.599 4.919 4.320 -0.001 0.000 0.250 188 K C -1.758 174.944 176.600 0.170 0.000 0.955 188 K CA -0.705 55.615 56.287 0.054 0.000 0.825 188 K CB 2.260 34.713 32.500 -0.079 0.000 1.151 188 K HN 0.157 nan 8.250 nan 0.000 0.432 189 D N 0.411 120.891 120.400 0.133 0.000 2.755 189 D HA 0.104 4.744 4.640 -0.001 0.000 0.277 189 D C -0.861 175.510 176.300 0.119 0.000 1.261 189 D CA -0.301 53.788 54.000 0.150 0.000 0.759 189 D CB 1.478 42.347 40.800 0.114 0.000 1.279 189 D HN 0.389 nan 8.370 nan 0.000 0.420 190 S N -0.282 115.506 115.700 0.147 0.000 2.634 190 S HA 0.722 5.191 4.470 -0.001 0.000 0.261 190 S C 0.182 174.829 174.600 0.078 0.000 1.271 190 S CA -0.381 57.890 58.200 0.118 0.000 0.985 190 S CB 1.300 64.608 63.200 0.180 0.000 0.968 190 S HN 0.726 nan 8.310 nan 0.000 0.568 191 C N -0.501 118.849 119.300 0.083 0.000 3.293 191 C HA 0.511 4.971 4.460 -0.001 0.000 0.362 191 C C -1.361 173.708 174.990 0.132 0.000 1.539 191 C CA -0.534 58.532 59.018 0.079 0.000 1.201 191 C CB 0.803 28.567 27.740 0.040 0.000 1.770 191 C HN 1.017 nan 8.230 nan 0.000 0.440 192 Q N 0.795 120.685 119.800 0.149 0.000 2.304 192 Q HA 0.394 4.733 4.340 -0.001 0.000 0.315 192 Q C 1.075 177.278 176.000 0.337 0.000 1.075 192 Q CA 2.212 58.153 55.803 0.231 0.000 0.988 192 Q CB 0.008 28.891 28.738 0.242 0.000 1.146 192 Q HN 1.594 nan 8.270 nan 0.000 0.383 193 G N 2.491 111.501 108.800 0.350 0.000 2.241 193 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.244 193 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.244 193 G C 0.522 175.678 174.900 0.426 0.000 0.998 193 G CA 0.219 45.579 45.100 0.434 0.000 0.621 193 G HN 0.644 nan 8.290 nan 0.000 0.519 194 D N 0.986 121.563 120.400 0.295 0.000 2.333 194 D HA 0.169 4.809 4.640 -0.001 0.000 0.208 194 D C 1.398 177.819 176.300 0.201 0.000 0.984 194 D CA 0.742 54.883 54.000 0.234 0.000 0.873 194 D CB 0.007 40.906 40.800 0.164 0.000 0.935 194 D HN 0.366 nan 8.370 nan 0.000 0.521 195 S N -0.298 115.526 115.700 0.207 0.000 2.642 195 S HA 0.206 4.675 4.470 -0.001 0.000 0.308 195 S C 1.585 176.218 174.600 0.055 0.000 1.255 195 S CA 0.966 59.274 58.200 0.181 0.000 1.057 195 S CB 0.610 63.972 63.200 0.271 0.000 0.785 195 S HN 0.509 nan 8.310 nan 0.000 0.500 196 G N 2.249 111.066 108.800 0.029 0.000 2.225 196 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.254 196 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.254 196 G C 0.422 175.364 174.900 0.070 0.000 0.988 196 G CA 0.066 45.164 45.100 -0.004 0.000 0.625 196 G HN 1.137 nan 8.290 nan 0.000 0.527 197 G N 0.572 109.440 108.800 0.114 0.000 2.588 197 G HA2 0.666 4.626 3.960 -0.001 0.000 0.281 197 G HA3 0.666 4.626 3.960 -0.001 0.000 0.281 197 G C -2.181 172.808 174.900 0.149 0.000 1.236 197 G CA -0.458 44.724 45.100 0.136 0.000 0.969 197 G HN 0.319 nan 8.290 nan 0.000 0.504 198 P HA 0.354 nan 4.420 nan 0.000 0.281 198 P C -0.850 176.518 177.300 0.113 0.000 1.249 198 P CA -0.437 62.760 63.100 0.162 0.000 0.810 198 P CB 1.914 33.783 31.700 0.281 0.000 1.008 199 V N 3.156 123.113 119.914 0.072 0.000 2.376 199 V HA 0.251 4.371 4.120 -0.001 0.000 0.287 199 V C 0.163 176.270 176.094 0.021 0.000 1.015 199 V CA -0.643 61.659 62.300 0.004 0.000 0.834 199 V CB 1.807 33.579 31.823 -0.085 0.000 1.001 199 V HN 0.262 nan 8.190 nan 0.000 0.428 200 V N 4.056 123.976 119.914 0.010 0.000 2.495 200 V HA 0.517 4.636 4.120 -0.001 0.000 0.298 200 V C -0.337 175.743 176.094 -0.022 0.000 1.031 200 V CA -0.313 61.966 62.300 -0.036 0.000 0.871 200 V CB 1.859 33.639 31.823 -0.072 0.000 0.988 200 V HN 0.988 nan 8.190 nan 0.000 0.432 201 c N 2.664 121.237 118.600 -0.044 0.000 2.397 201 c HA 0.514 5.083 4.570 -0.001 0.000 0.325 201 c C 0.883 174.947 174.090 -0.043 0.000 1.201 201 c CA -0.807 55.496 56.329 -0.044 0.000 1.377 201 c CB 0.539 43.006 42.510 -0.072 0.000 2.038 201 c HN 1.020 nan 8.230 nan 0.000 0.457 202 S N 1.357 117.040 115.700 -0.027 0.000 3.581 202 S HA -0.130 4.340 4.470 -0.001 0.000 0.354 202 S C 1.213 175.796 174.600 -0.028 0.000 1.059 202 S CA 1.702 59.888 58.200 -0.023 0.000 1.060 202 S CB -1.463 61.720 63.200 -0.029 0.000 0.908 202 S HN 2.433 nan 8.310 nan 0.000 0.475 203 G N -0.835 107.945 108.800 -0.033 0.000 2.148 203 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.254 203 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.254 203 G C -0.036 174.812 174.900 -0.086 0.000 0.981 203 G CA 0.802 45.873 45.100 -0.049 0.000 0.670 203 G HN 0.577 nan 8.290 nan 0.000 0.528 210 Q N 2.153 121.978 119.800 0.042 0.000 2.392 210 Q HA 0.503 4.842 4.340 -0.001 0.000 0.219 210 Q C 0.615 176.785 176.000 0.284 0.000 0.895 210 Q CA 0.840 56.693 55.803 0.084 0.000 0.929 210 Q CB 1.750 30.463 28.738 -0.042 0.000 1.077 210 Q HN 0.748 nan 8.270 nan 0.000 0.532 211 G N 0.169 109.141 108.800 0.288 0.000 2.672 211 G HA2 0.677 4.636 3.960 -0.001 0.000 0.292 211 G HA3 0.677 4.636 3.960 -0.001 0.000 0.292 211 G C -1.329 173.687 174.900 0.193 0.000 1.375 211 G CA -0.565 44.733 45.100 0.330 0.000 0.890 211 G HN 0.013 nan 8.290 nan 0.000 0.476 212 I N 0.675 121.358 120.570 0.189 0.000 2.498 212 I HA 0.253 4.422 4.170 -0.001 0.000 0.290 212 I C 0.014 176.271 176.117 0.234 0.000 1.032 212 I CA -1.086 60.318 61.300 0.173 0.000 1.073 212 I CB 2.393 40.458 38.000 0.108 0.000 1.251 212 I HN 0.140 nan 8.210 nan 0.000 0.426 213 V N 5.115 125.185 119.914 0.261 0.000 2.475 213 V HA -0.043 4.077 4.120 -0.001 0.000 0.292 213 V C 0.854 177.008 176.094 0.100 0.000 1.003 213 V CA 0.796 63.206 62.300 0.183 0.000 1.120 213 V CB 0.633 32.579 31.823 0.206 0.000 0.937 213 V HN 0.982 nan 8.190 nan 0.000 0.476 214 S N 5.179 120.838 115.700 -0.069 0.000 3.142 214 S HA 0.356 4.825 4.470 -0.001 0.000 0.223 214 S C -0.018 174.670 174.600 0.148 0.000 0.939 214 S CA 0.069 58.353 58.200 0.139 0.000 0.826 214 S CB 0.552 63.825 63.200 0.122 0.000 0.823 214 S HN 0.885 nan 8.310 nan 0.000 0.612 215 W N -0.216 120.914 121.300 -0.283 0.000 2.937 215 W HA 0.616 5.275 4.660 -0.001 0.000 0.360 215 W C -0.575 175.765 176.519 -0.298 0.000 1.215 215 W CA -0.495 56.687 57.345 -0.272 0.000 1.183 215 W CB 0.316 29.610 29.460 -0.276 0.000 1.458 215 W HN 0.612 nan 8.180 nan 0.000 0.574 216 G N 0.256 109.101 108.800 0.076 0.000 2.368 216 G HA2 0.407 4.367 3.960 -0.001 0.000 0.293 216 G HA3 0.407 4.367 3.960 -0.001 0.000 0.293 216 G C -1.887 173.154 174.900 0.235 0.000 1.467 216 G CA -0.201 44.868 45.100 -0.052 0.000 0.804 216 G HN 0.692 nan 8.290 nan 0.000 0.535 220 A N -0.000 122.856 122.820 0.059 0.000 2.610 220 A HA -0.160 4.159 4.320 -0.001 0.000 0.328 220 A C 0.888 178.500 177.584 0.048 0.000 1.522 220 A CA 2.198 54.270 52.037 0.059 0.000 1.053 220 A CB -1.269 17.757 19.000 0.042 0.000 0.907 220 A HN 0.566 nan 8.150 nan 0.000 0.438 221 Q N -0.207 119.622 119.800 0.048 0.000 2.259 221 Q HA 0.298 4.637 4.340 -0.001 0.000 0.246 221 Q C 0.375 176.391 176.000 0.026 0.000 0.920 221 Q CA -0.418 55.405 55.803 0.034 0.000 0.895 221 Q CB 0.785 29.543 28.738 0.034 0.000 1.220 221 Q HN 0.572 nan 8.270 nan 0.000 0.439 222 K N 1.566 121.975 120.400 0.015 0.000 2.484 222 K HA -0.128 4.191 4.320 -0.001 0.000 0.280 222 K C -0.304 176.286 176.600 -0.018 0.000 1.013 222 K CA 0.673 56.965 56.287 0.008 0.000 1.029 222 K CB -0.021 32.482 32.500 0.004 0.000 0.902 222 K HN 0.670 nan 8.250 nan 0.000 0.481 223 N N 1.824 120.510 118.700 -0.025 0.000 2.800 223 N HA -0.161 4.579 4.740 -0.001 0.000 0.250 223 N C -1.259 174.155 175.510 -0.160 0.000 1.078 223 N CA 0.792 53.798 53.050 -0.073 0.000 0.804 223 N CB -0.289 38.155 38.487 -0.072 0.000 1.135 223 N HN 0.496 nan 8.380 nan 0.000 0.565 224 K N -0.069 120.266 120.400 -0.108 0.000 2.842 224 K HA 0.282 4.601 4.320 -0.001 0.000 0.176 224 K C -2.564 174.064 176.600 0.047 0.000 1.080 224 K CA -1.199 55.003 56.287 -0.141 0.000 0.954 224 K CB 1.457 33.930 32.500 -0.046 0.000 1.203 224 K HN 0.135 nan 8.250 nan 0.000 0.611 225 P HA 0.070 nan 4.420 nan 0.000 0.275 225 P C 0.440 177.785 177.300 0.075 0.000 1.266 225 P CA -0.198 62.963 63.100 0.103 0.000 0.793 225 P CB 0.762 32.514 31.700 0.088 0.000 1.074 226 G N -0.477 108.333 108.800 0.017 0.000 2.491 226 G HA2 0.400 4.360 3.960 -0.001 0.000 0.242 226 G HA3 0.400 4.360 3.960 -0.001 0.000 0.242 226 G C -0.537 174.039 174.900 -0.538 0.000 1.266 226 G CA -0.319 44.626 45.100 -0.259 0.000 0.844 226 G HN 0.328 nan 8.290 nan 0.000 0.571 227 V N 2.064 121.337 119.914 -1.070 0.000 2.459 227 V HA 0.498 4.618 4.120 -0.001 0.000 0.295 227 V C -0.969 174.382 176.094 -1.238 0.000 1.029 227 V CA -0.688 60.914 62.300 -1.163 0.000 0.874 227 V CB 1.080 31.771 31.823 -1.888 0.000 0.985 227 V HN 0.648 nan 8.190 nan 0.000 0.438 228 Y N 0.608 120.509 120.300 -0.665 0.000 2.477 228 Y HA 0.489 5.039 4.550 -0.001 0.000 0.347 228 Y C 0.731 176.351 175.900 -0.465 0.000 0.981 228 Y CA -0.846 56.879 58.100 -0.625 0.000 1.033 228 Y CB 2.023 39.850 38.460 -1.054 0.000 1.245 228 Y HN 0.562 nan 8.280 nan 0.000 0.455 229 T N 2.605 117.134 114.554 -0.042 0.000 2.888 229 T HA 0.064 4.413 4.350 -0.001 0.000 0.301 229 T C 0.021 174.859 174.700 0.231 0.000 1.001 229 T CA -0.467 61.687 62.100 0.089 0.000 1.147 229 T CB 0.204 69.108 68.868 0.060 0.000 0.931 229 T HN 0.392 nan 8.240 nan 0.000 0.541 230 K N 3.775 124.399 120.400 0.374 0.000 2.183 230 K HA 0.230 4.550 4.320 -0.001 0.000 0.272 230 K C 0.982 177.841 176.600 0.430 0.000 1.113 230 K CA -0.332 56.248 56.287 0.488 0.000 0.949 230 K CB -0.100 32.638 32.500 0.396 0.000 1.365 230 K HN 0.386 nan 8.250 nan 0.000 0.420 231 V N 3.411 123.560 119.914 0.391 0.000 2.490 231 V HA -0.343 3.777 4.120 -0.001 0.000 0.250 231 V C 2.338 178.602 176.094 0.283 0.000 1.061 231 V CA 1.878 64.400 62.300 0.370 0.000 1.064 231 V CB -0.924 31.044 31.823 0.243 0.000 0.670 231 V HN 1.016 nan 8.190 nan 0.000 0.461 232 c N 0.672 119.368 118.600 0.160 0.000 2.410 232 c HA -0.130 4.440 4.570 -0.001 0.000 0.281 232 c C 2.325 176.427 174.090 0.020 0.000 1.318 232 c CA 0.776 57.148 56.329 0.072 0.000 1.776 232 c CB -1.707 40.815 42.510 0.021 0.000 1.942 232 c HN 0.585 nan 8.230 nan 0.000 0.508 233 N N 0.331 118.993 118.700 -0.063 0.000 2.453 233 N HA -0.013 4.726 4.740 -0.001 0.000 0.183 233 N C 0.847 176.097 175.510 -0.434 0.000 1.041 233 N CA 1.179 54.041 53.050 -0.313 0.000 0.900 233 N CB -0.442 37.719 38.487 -0.542 0.000 0.961 233 N HN 0.770 nan 8.380 nan 0.000 0.443 234 Y N -1.104 119.275 120.300 0.132 0.000 2.481 234 Y HA 0.262 4.811 4.550 -0.001 0.000 0.247 234 Y C 1.852 177.908 175.900 0.260 0.000 1.151 234 Y CA -0.290 57.954 58.100 0.239 0.000 1.238 234 Y CB 0.170 38.796 38.460 0.276 0.000 1.179 234 Y HN -0.200 nan 8.280 nan 0.000 0.524 235 V N -0.043 120.007 119.914 0.225 0.000 2.343 235 V HA -0.297 3.823 4.120 -0.001 0.000 0.247 235 V C 2.353 178.515 176.094 0.113 0.000 1.051 235 V CA 2.412 64.799 62.300 0.145 0.000 1.036 235 V CB -0.831 31.038 31.823 0.077 0.000 0.654 235 V HN 0.577 nan 8.190 nan 0.000 0.451 236 S N -0.981 114.791 115.700 0.121 0.000 2.383 236 S HA -0.272 4.198 4.470 -0.001 0.000 0.227 236 S C 1.700 176.380 174.600 0.133 0.000 1.026 236 S CA 1.374 59.629 58.200 0.092 0.000 0.981 236 S CB -0.811 62.435 63.200 0.078 0.000 0.818 236 S HN 0.737 nan 8.310 nan 0.000 0.472 237 W N 2.301 123.637 121.300 0.059 0.000 2.358 237 W HA 0.094 4.755 4.660 0.002 0.000 0.303 237 W C 1.735 178.258 176.519 0.007 0.000 1.208 237 W CA 1.014 58.397 57.345 0.063 0.000 1.274 237 W CB -0.464 29.110 29.460 0.189 0.000 1.138 237 W HN 0.257 nan 8.180 nan 0.000 0.515 238 I N 0.921 121.436 120.570 -0.092 0.000 2.179 238 I HA -0.349 3.821 4.170 -0.001 0.000 0.242 238 I C 2.458 178.315 176.117 -0.434 0.000 1.088 238 I CA 1.804 62.854 61.300 -0.417 0.000 1.357 238 I CB -0.618 37.315 38.000 -0.112 0.000 1.051 238 I HN -0.068 nan 8.210 nan 0.000 0.409 239 K N 0.486 120.748 120.400 -0.230 0.000 2.057 239 K HA -0.251 4.069 4.320 -0.001 0.000 0.207 239 K C 2.138 178.589 176.600 -0.247 0.000 1.049 239 K CA 1.843 58.001 56.287 -0.215 0.000 0.931 239 K CB -0.222 32.213 32.500 -0.108 0.000 0.714 239 K HN 0.402 nan 8.250 nan 0.000 0.440 240 Q N 0.494 120.166 119.800 -0.212 0.000 2.119 240 Q HA -0.079 4.260 4.340 -0.001 0.000 0.201 240 Q C 1.721 177.554 176.000 -0.277 0.000 0.972 240 Q CA 2.037 57.730 55.803 -0.183 0.000 0.847 240 Q CB -0.740 27.942 28.738 -0.094 0.000 0.903 240 Q HN 0.009 nan 8.270 nan 0.000 0.433 241 T N 1.126 115.394 114.554 -0.476 0.000 2.777 241 T HA -0.014 4.336 4.350 -0.001 0.000 0.266 241 T C 1.773 176.130 174.700 -0.573 0.000 1.040 241 T CA 1.419 63.183 62.100 -0.559 0.000 1.141 241 T CB -0.264 68.043 68.868 -0.935 0.000 0.868 241 T HN 0.263 nan 8.240 nan 0.000 0.444 242 I N 1.368 121.485 120.570 -0.755 0.000 2.226 242 I HA -0.179 3.990 4.170 -0.001 0.000 0.245 242 I C 2.848 178.774 176.117 -0.317 0.000 1.100 242 I CA 1.046 61.845 61.300 -0.835 0.000 1.374 242 I CB -0.421 37.034 38.000 -0.908 0.000 1.057 242 I HN 0.192 nan 8.210 nan 0.000 0.413 243 A N -0.711 121.967 122.820 -0.237 0.000 2.070 243 A HA -0.122 4.197 4.320 -0.001 0.000 0.220 243 A C 2.201 179.750 177.584 -0.059 0.000 1.159 243 A CA 1.778 53.748 52.037 -0.112 0.000 0.656 243 A CB -0.278 18.663 19.000 -0.099 0.000 0.800 243 A HN 0.377 nan 8.150 nan 0.000 0.453 244 S N -0.485 115.173 115.700 -0.071 0.000 2.650 244 S HA 0.231 4.700 4.470 -0.001 0.000 0.240 244 S C 0.179 174.795 174.600 0.027 0.000 1.007 244 S CA -0.605 57.582 58.200 -0.021 0.000 0.984 244 S CB -0.015 63.165 63.200 -0.033 0.000 0.910 244 S HN 0.580 nan 8.310 nan 0.000 0.509 245 N N 0.000 118.749 118.700 0.081 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 245 N CA 0.000 53.179 53.050 0.216 0.000 0.885 245 N CB 0.000 38.670 38.487 0.305 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667