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 1eaw_1_A DATA FIRST_RESID 16 DATA SEQUENCE VVGGTDADEG EWPWQVSLHA LGQGHIcGAS LISPNWLVSA AHcYDPTQWT DATA SEQUENCE AFLGLHDQSQ RAPGVQERRL KRIISHPFFN DFTFDYDIAL LELEKPAEYS DATA SEQUENCE SMVRPICLPD ASHVFPAGKA IWVTGWGHTQ YGGXTGALIL QKGEIRVINQ DATA SEQUENCE TTcENLLPQQ ITPRMMcVFL GGVDScQGDS GGPLSSVEDG RIFQAGVVSW DATA SEQUENCE GDXGcQRNKP GVYTRLPLFR DWIKENTGV 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 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.118 176.094 0.040 0.000 1.182 16 V CA 0.000 62.315 62.300 0.025 0.000 1.235 16 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 17 V N 0.757 120.698 119.914 0.044 0.000 2.581 17 V HA 0.832 5.010 4.120 0.097 0.000 0.303 17 V C 1.455 177.579 176.094 0.050 0.000 1.041 17 V CA 0.572 62.904 62.300 0.052 0.000 0.907 17 V CB 0.784 32.646 31.823 0.065 0.000 0.994 17 V HN 2.512 nan 8.190 nan 0.000 0.442 18 G N 2.827 111.658 108.800 0.053 0.000 2.162 18 G HA2 -0.145 3.873 3.960 0.097 0.000 0.260 18 G HA3 -0.145 3.873 3.960 0.097 0.000 0.260 18 G C 0.464 175.402 174.900 0.063 0.000 0.976 18 G CA 0.279 45.414 45.100 0.059 0.000 0.655 18 G HN 1.372 nan 8.290 nan 0.000 0.533 19 G N -1.284 107.552 108.800 0.060 0.000 2.753 19 G HA2 0.916 4.934 3.960 0.097 0.000 0.285 19 G HA3 0.916 4.934 3.960 0.097 0.000 0.285 19 G C 0.094 175.045 174.900 0.085 0.000 1.344 19 G CA 0.720 45.869 45.100 0.082 0.000 1.050 19 G HN 1.377 nan 8.290 nan 0.000 0.532 20 T N -2.408 112.216 114.554 0.117 0.000 2.864 20 T HA 0.516 4.924 4.350 0.097 0.000 0.289 20 T C -1.137 173.617 174.700 0.090 0.000 1.082 20 T CA -0.724 61.436 62.100 0.100 0.000 1.009 20 T CB 1.765 70.704 68.868 0.118 0.000 1.234 20 T HN 0.277 nan 8.240 nan 0.000 0.526 21 D N 1.212 121.655 120.400 0.073 0.000 2.458 21 D HA 0.506 5.205 4.640 0.097 0.000 0.243 21 D C 0.488 176.859 176.300 0.118 0.000 1.146 21 D CA 0.272 54.311 54.000 0.064 0.000 0.877 21 D CB 0.610 41.447 40.800 0.063 0.000 1.176 21 D HN 0.878 nan 8.370 nan 0.000 0.461 22 A N 2.805 125.709 122.820 0.142 0.000 2.259 22 A HA 0.374 4.752 4.320 0.097 0.000 0.278 22 A C 0.051 177.780 177.584 0.242 0.000 1.107 22 A CA -0.532 51.642 52.037 0.229 0.000 0.828 22 A CB 0.503 19.713 19.000 0.350 0.000 1.111 22 A HN 0.508 nan 8.150 nan 0.000 0.498 23 D N 0.143 120.595 120.400 0.087 0.000 2.326 23 D HA 0.249 4.947 4.640 0.097 0.000 0.248 23 D C -0.564 175.614 176.300 -0.203 0.000 1.001 23 D CA -0.333 53.637 54.000 -0.050 0.000 0.961 23 D CB 0.789 41.518 40.800 -0.119 0.000 1.183 23 D HN 0.519 nan 8.370 nan 0.000 0.502 24 E N 0.339 120.296 120.200 -0.405 0.000 2.752 24 E HA 0.124 4.532 4.350 0.097 0.000 0.241 24 E C 0.940 177.395 176.600 -0.243 0.000 1.016 24 E CA 0.509 56.673 56.400 -0.393 0.000 0.952 24 E CB 0.043 29.553 29.700 -0.317 0.000 0.921 24 E HN 0.794 nan 8.360 nan 0.000 0.515 25 G N 3.862 112.544 108.800 -0.195 0.000 2.168 25 G HA2 -0.410 3.608 3.960 0.097 0.000 0.263 25 G HA3 -0.410 3.608 3.960 0.097 0.000 0.263 25 G C 0.796 175.451 174.900 -0.408 0.000 0.977 25 G CA 0.641 45.595 45.100 -0.242 0.000 0.659 25 G HN 0.657 nan 8.290 nan 0.000 0.533 26 E N -1.053 118.867 120.200 -0.466 0.000 2.333 26 E HA -0.018 4.390 4.350 0.097 0.000 0.198 26 E C 0.440 176.135 176.600 -1.507 0.000 1.007 26 E CA 0.752 56.614 56.400 -0.897 0.000 0.845 26 E CB -0.045 29.146 29.700 -0.850 0.000 0.766 26 E HN 0.734 nan 8.360 nan 0.000 0.507 27 W N 0.139 121.096 121.300 -0.572 0.000 1.713 27 W HA 0.278 5.010 4.660 0.120 0.000 0.303 27 W C -1.989 173.892 176.519 -1.062 0.000 0.915 27 W CA -1.345 55.393 57.345 -1.011 0.000 1.751 27 W CB 1.099 30.217 29.460 -0.569 0.000 1.955 27 W HN -0.041 nan 8.180 nan 0.000 0.405 28 P HA -0.211 nan 4.420 nan 0.000 0.222 28 P C 0.798 177.966 177.300 -0.220 0.000 1.142 28 P CA 1.761 64.591 63.100 -0.451 0.000 0.788 28 P CB 0.081 31.573 31.700 -0.347 0.000 0.767 29 W N -0.626 120.743 121.300 0.115 0.000 3.003 29 W HA 0.323 5.030 4.660 0.079 0.000 0.257 29 W C 0.950 177.568 176.519 0.165 0.000 1.308 29 W CA -0.504 56.909 57.345 0.113 0.000 1.529 29 W CB -1.528 27.984 29.460 0.086 0.000 1.115 29 W HN -0.136 nan 8.180 nan 0.000 0.659 30 Q N 2.066 121.947 119.800 0.135 0.000 2.421 30 Q HA 0.365 4.763 4.340 0.097 0.000 0.255 30 Q C -0.653 175.541 176.000 0.323 0.000 1.013 30 Q CA 0.264 56.207 55.803 0.233 0.000 0.895 30 Q CB 1.046 29.840 28.738 0.094 0.000 1.271 30 Q HN 0.094 nan 8.270 nan 0.000 0.460 31 V N 1.644 121.812 119.914 0.423 0.000 3.087 31 V HA 0.523 4.701 4.120 0.097 0.000 0.306 31 V C -1.076 175.361 176.094 0.572 0.000 1.187 31 V CA -0.935 61.627 62.300 0.436 0.000 0.999 31 V CB 2.296 34.301 31.823 0.304 0.000 1.049 31 V HN 0.748 nan 8.190 nan 0.000 0.431 32 S N 3.182 119.134 115.700 0.421 0.000 2.456 32 S HA 0.685 5.213 4.470 0.097 0.000 0.316 32 S C -1.077 173.880 174.600 0.595 0.000 1.089 32 S CA -0.477 57.934 58.200 0.352 0.000 1.101 32 S CB 0.585 63.579 63.200 -0.343 0.000 0.995 32 S HN 0.524 nan 8.310 nan 0.000 0.468 33 L N 6.058 127.668 121.223 0.646 0.000 2.295 33 L HA 0.547 4.945 4.340 0.097 0.000 0.285 33 L C -0.108 177.216 176.870 0.756 0.000 1.035 33 L CA -0.096 55.120 54.840 0.627 0.000 0.806 33 L CB 1.061 43.380 42.059 0.433 0.000 1.214 33 L HN 0.826 nan 8.230 nan 0.000 0.426 34 H N 2.143 121.502 119.070 0.481 0.000 2.679 34 H HA 0.734 5.347 4.556 0.096 0.000 0.367 34 H C -0.721 174.631 175.328 0.039 0.000 1.162 34 H CA -1.059 55.146 56.048 0.262 0.000 1.181 34 H CB 2.522 32.430 29.762 0.244 0.000 1.693 34 H HN 0.683 nan 8.280 nan 0.000 0.538 35 A N 2.587 125.292 122.820 -0.193 0.000 2.356 35 A HA 0.290 4.668 4.320 0.097 0.000 0.310 35 A C -0.261 177.139 177.584 -0.308 0.000 1.075 35 A CA -0.779 50.877 52.037 -0.635 0.000 0.746 35 A CB 1.034 19.290 19.000 -1.240 0.000 1.221 35 A HN 0.777 nan 8.150 nan 0.000 0.443 36 L N 2.400 123.468 121.223 -0.258 0.000 2.862 36 L HA 0.054 4.452 4.340 0.097 0.000 0.297 36 L C 1.383 178.182 176.870 -0.119 0.000 1.190 36 L CA 2.039 56.795 54.840 -0.140 0.000 0.902 36 L CB 0.115 42.095 42.059 -0.133 0.000 1.236 36 L HN 1.708 nan 8.230 nan 0.000 0.485 37 G N 3.243 112.002 108.800 -0.068 0.000 2.155 37 G HA2 -0.327 3.691 3.960 0.097 0.000 0.257 37 G HA3 -0.327 3.691 3.960 0.097 0.000 0.257 37 G C 0.605 175.467 174.900 -0.063 0.000 0.983 37 G CA 0.777 45.844 45.100 -0.055 0.000 0.676 37 G HN 0.762 nan 8.290 nan 0.000 0.528 38 Q N -1.330 118.422 119.800 -0.080 0.000 2.113 38 Q HA 0.434 4.832 4.340 0.097 0.000 0.225 38 Q C 1.560 177.507 176.000 -0.087 0.000 0.786 38 Q CA 0.444 56.194 55.803 -0.088 0.000 0.989 38 Q CB 1.478 30.138 28.738 -0.130 0.000 1.174 38 Q HN 1.546 nan 8.270 nan 0.000 0.470 39 G N 1.748 110.519 108.800 -0.049 0.000 2.552 39 G HA2 -0.376 3.642 3.960 0.097 0.000 0.265 39 G HA3 -0.376 3.642 3.960 0.097 0.000 0.265 39 G C -0.430 174.248 174.900 -0.370 0.000 1.234 39 G CA 0.268 45.315 45.100 -0.088 0.000 0.944 39 G HN 0.509 nan 8.290 nan 0.000 0.568 40 H N 0.662 119.239 119.070 -0.821 0.000 2.764 40 H HA 0.588 5.197 4.556 0.089 0.000 0.341 40 H C 1.482 176.668 175.328 -0.237 0.000 1.072 40 H CA 0.801 56.369 56.048 -0.800 0.000 1.444 40 H CB 0.250 29.610 29.762 -0.671 0.000 1.458 40 H HN 0.458 nan 8.280 nan 0.000 0.572 41 I N 2.250 122.442 120.570 -0.630 0.000 3.650 41 I HA 0.104 4.332 4.170 0.097 0.000 0.261 41 I C 0.124 175.943 176.117 -0.498 0.000 1.154 41 I CA 0.213 61.288 61.300 -0.375 0.000 1.418 41 I CB 0.470 38.468 38.000 -0.002 0.000 1.539 41 I HN 0.468 nan 8.210 nan 0.000 0.449 42 c N 0.046 118.418 118.600 -0.379 0.000 3.259 42 c HA 0.783 5.411 4.570 0.097 0.000 0.328 42 c C 0.385 174.583 174.090 0.179 0.000 1.425 42 c CA -0.707 55.537 56.329 -0.141 0.000 1.465 42 c CB 1.295 43.722 42.510 -0.139 0.000 1.890 42 c HN 0.476 nan 8.230 nan 0.000 0.450 43 G N -0.429 108.542 108.800 0.285 0.000 2.537 43 G HA2 0.856 4.874 3.960 0.097 0.000 0.323 43 G HA3 0.856 4.874 3.960 0.097 0.000 0.323 43 G C -1.065 174.003 174.900 0.282 0.000 1.207 43 G CA 0.168 45.519 45.100 0.418 0.000 0.976 43 G HN 1.311 nan 8.290 nan 0.000 0.487 44 A N -0.536 122.461 122.820 0.295 0.000 2.567 44 A HA 0.889 5.267 4.320 0.097 0.000 0.289 44 A C -0.379 177.357 177.584 0.253 0.000 1.177 44 A CA -0.020 52.158 52.037 0.234 0.000 0.694 44 A CB 1.399 20.517 19.000 0.196 0.000 1.292 44 A HN 1.986 nan 8.150 nan 0.000 0.425 45 S N -0.086 115.752 115.700 0.229 0.000 2.605 45 S HA 0.549 5.077 4.470 0.097 0.000 0.308 45 S C -0.902 173.837 174.600 0.233 0.000 1.113 45 S CA -0.473 57.880 58.200 0.255 0.000 1.049 45 S CB 1.055 64.384 63.200 0.215 0.000 1.001 45 S HN 1.649 nan 8.310 nan 0.000 0.480 46 L N 5.339 126.722 121.223 0.267 0.000 2.456 46 L HA 0.433 4.832 4.340 0.097 0.000 0.277 46 L C 0.595 177.588 176.870 0.206 0.000 1.124 46 L CA 0.066 55.050 54.840 0.240 0.000 0.880 46 L CB -0.063 42.151 42.059 0.257 0.000 1.192 46 L HN 0.842 nan 8.230 nan 0.000 0.463 47 I N 1.934 122.621 120.570 0.195 0.000 3.941 47 I HA 0.457 4.685 4.170 0.097 0.000 0.335 47 I C 0.030 176.252 176.117 0.174 0.000 1.402 47 I CA 0.306 61.691 61.300 0.142 0.000 1.112 47 I CB -0.306 37.764 38.000 0.116 0.000 1.043 47 I HN 0.659 nan 8.210 nan 0.000 0.395 48 S N -1.057 114.796 115.700 0.254 0.000 2.707 48 S HA 0.264 4.792 4.470 0.097 0.000 0.268 48 S C -2.688 172.092 174.600 0.300 0.000 1.004 48 S CA -0.678 57.704 58.200 0.302 0.000 0.902 48 S CB 0.393 63.739 63.200 0.243 0.000 1.157 48 S HN -0.142 nan 8.310 nan 0.000 0.468 49 P HA 0.064 nan 4.420 nan 0.000 0.220 49 P C 0.330 177.631 177.300 0.002 0.000 1.144 49 P CA 1.488 64.578 63.100 -0.017 0.000 0.800 49 P CB -0.277 31.328 31.700 -0.159 0.000 0.772 50 N N -4.090 114.644 118.700 0.056 0.000 2.184 50 N HA 0.167 4.965 4.740 0.097 0.000 0.234 50 N C -0.835 174.469 175.510 -0.344 0.000 1.282 50 N CA -0.263 52.704 53.050 -0.139 0.000 0.877 50 N CB 0.391 38.763 38.487 -0.192 0.000 1.184 50 N HN 0.090 nan 8.380 nan 0.000 0.510 51 W N 0.446 121.750 121.300 0.007 0.000 3.083 51 W HA 0.628 5.340 4.660 0.086 0.000 0.333 51 W C -0.840 175.693 176.519 0.023 0.000 1.217 51 W CA -0.614 56.727 57.345 -0.007 0.000 1.170 51 W CB 1.173 30.619 29.460 -0.024 0.000 1.437 51 W HN -0.342 nan 8.180 nan 0.000 0.557 52 L N 1.209 122.616 121.223 0.308 0.000 2.277 52 L HA 0.847 5.245 4.340 0.097 0.000 0.254 52 L C -0.931 176.065 176.870 0.210 0.000 1.044 52 L CA -1.592 53.373 54.840 0.208 0.000 0.842 52 L CB 1.842 43.973 42.059 0.121 0.000 1.422 52 L HN 0.027 nan 8.230 nan 0.000 0.422 53 V N 0.469 120.493 119.914 0.182 0.000 2.439 53 V HA 0.316 4.494 4.120 0.097 0.000 0.277 53 V C -0.205 175.995 176.094 0.177 0.000 1.008 53 V CA -0.090 62.319 62.300 0.182 0.000 0.846 53 V CB 1.301 33.232 31.823 0.180 0.000 1.031 53 V HN 0.821 nan 8.190 nan 0.000 0.441 54 S N 2.922 118.723 115.700 0.168 0.000 2.721 54 S HA 0.927 5.455 4.470 0.097 0.000 0.296 54 S C 0.725 175.412 174.600 0.145 0.000 1.093 54 S CA 0.393 58.695 58.200 0.171 0.000 0.959 54 S CB 1.768 65.102 63.200 0.224 0.000 1.301 54 S HN 0.922 nan 8.310 nan 0.000 0.550 55 A N 0.047 122.905 122.820 0.062 0.000 2.372 55 A HA 0.760 5.138 4.320 0.097 0.000 0.271 55 A C 0.990 178.521 177.584 -0.089 0.000 1.470 55 A CA 0.495 52.508 52.037 -0.040 0.000 0.827 55 A CB -0.795 18.026 19.000 -0.298 0.000 1.405 55 A HN 1.244 nan 8.150 nan 0.000 0.536 56 A N -2.994 119.666 122.820 -0.266 0.000 1.917 56 A HA 0.192 4.570 4.320 0.097 0.000 0.200 56 A C 1.733 178.938 177.584 -0.631 0.000 1.671 56 A CA 0.872 52.588 52.037 -0.534 0.000 1.034 56 A CB -0.849 17.466 19.000 -1.141 0.000 1.057 56 A HN 0.989 nan 8.150 nan 0.000 0.507 57 H N 0.073 118.884 119.070 -0.432 0.000 2.426 57 H HA -0.180 4.402 4.556 0.044 0.000 0.298 57 H C 1.933 177.137 175.328 -0.207 0.000 1.107 57 H CA 1.788 57.769 56.048 -0.112 0.000 1.298 57 H CB -1.267 28.563 29.762 0.113 0.000 1.377 57 H HN 0.383 nan 8.280 nan 0.000 0.519 58 c N 0.691 118.738 118.600 -0.921 0.000 2.410 58 c HA -0.064 4.564 4.570 0.097 0.000 0.281 58 c C 0.759 174.283 174.090 -0.944 0.000 1.318 58 c CA 0.496 56.225 56.329 -0.999 0.000 1.776 58 c CB -1.355 40.276 42.510 -1.464 0.000 1.942 58 c HN 0.448 nan 8.230 nan 0.000 0.508 59 Y N -0.937 119.281 120.300 -0.136 0.000 2.659 59 Y HA 0.421 5.039 4.550 0.113 0.000 0.333 59 Y C 0.063 175.984 175.900 0.034 0.000 1.064 59 Y CA -1.967 56.118 58.100 -0.025 0.000 1.141 59 Y CB -0.276 38.075 38.460 -0.180 0.000 1.316 59 Y HN -0.195 nan 8.280 nan 0.000 0.509 60 D N 3.351 123.900 120.400 0.250 0.000 3.434 60 D HA -0.108 4.590 4.640 0.097 0.000 0.215 60 D C -1.447 175.022 176.300 0.282 0.000 1.157 60 D CA -0.315 53.797 54.000 0.188 0.000 0.785 60 D CB 0.656 41.533 40.800 0.128 0.000 1.164 60 D HN 0.254 nan 8.370 nan 0.000 0.580 61 P HA -0.149 nan 4.420 nan 0.000 0.221 61 P C 0.832 178.239 177.300 0.179 0.000 1.145 61 P CA 0.919 64.120 63.100 0.169 0.000 0.795 61 P CB 0.103 31.810 31.700 0.012 0.000 0.775 62 T N -0.191 114.433 114.554 0.116 0.000 3.072 62 T HA -0.031 4.377 4.350 0.097 0.000 0.266 62 T C 1.426 176.155 174.700 0.048 0.000 1.127 62 T CA 0.893 63.030 62.100 0.062 0.000 1.107 62 T CB -0.265 68.621 68.868 0.032 0.000 0.910 62 T HN 0.188 nan 8.240 nan 0.000 0.513 63 Q N -0.557 119.281 119.800 0.063 0.000 2.247 63 Q HA 0.180 4.578 4.340 0.097 0.000 0.204 63 Q C -0.693 175.134 176.000 -0.289 0.000 0.872 63 Q CA 0.059 55.784 55.803 -0.129 0.000 0.951 63 Q CB 0.333 28.937 28.738 -0.223 0.000 1.099 63 Q HN 0.602 nan 8.270 nan 0.000 0.501 64 W N 0.181 121.495 121.300 0.023 0.000 2.761 64 W HA 0.487 5.208 4.660 0.100 0.000 0.340 64 W C -0.240 176.272 176.519 -0.012 0.000 1.072 64 W CA -0.501 56.867 57.345 0.037 0.000 1.215 64 W CB 1.679 31.165 29.460 0.042 0.000 1.420 64 W HN -0.378 nan 8.180 nan 0.000 0.519 65 T N 1.908 116.621 114.554 0.266 0.000 2.886 65 T HA 0.728 5.136 4.350 0.097 0.000 0.292 65 T C -0.769 173.894 174.700 -0.060 0.000 1.012 65 T CA -0.573 61.529 62.100 0.004 0.000 0.982 65 T CB 1.447 70.280 68.868 -0.058 0.000 1.018 65 T HN 0.488 nan 8.240 nan 0.000 0.451 66 A N 2.382 125.025 122.820 -0.294 0.000 2.337 66 A HA 0.868 5.246 4.320 0.097 0.000 0.329 66 A C -1.212 175.981 177.584 -0.652 0.000 1.146 66 A CA -0.638 51.258 52.037 -0.235 0.000 0.800 66 A CB 0.558 19.506 19.000 -0.087 0.000 1.220 66 A HN 0.761 nan 8.150 nan 0.000 0.472 67 F N 2.261 122.222 119.950 0.018 0.000 2.366 67 F HA 0.398 4.978 4.527 0.087 0.000 0.366 67 F C -0.033 175.808 175.800 0.068 0.000 1.096 67 F CA -0.244 57.749 58.000 -0.012 0.000 1.060 67 F CB 1.237 40.166 39.000 -0.118 0.000 1.282 67 F HN 0.364 nan 8.300 nan 0.000 0.450 68 L N 2.502 123.810 121.223 0.142 0.000 2.395 68 L HA 0.474 4.872 4.340 0.097 0.000 0.269 68 L C 1.342 178.322 176.870 0.182 0.000 1.133 68 L CA -0.299 54.637 54.840 0.161 0.000 0.812 68 L CB 0.672 42.796 42.059 0.109 0.000 1.125 68 L HN 0.890 nan 8.230 nan 0.000 0.452 69 G N 2.061 110.967 108.800 0.176 0.000 2.212 69 G HA2 -0.304 3.714 3.960 0.097 0.000 0.267 69 G HA3 -0.304 3.714 3.960 0.097 0.000 0.267 69 G C -0.146 174.880 174.900 0.210 0.000 1.002 69 G CA 0.260 45.450 45.100 0.150 0.000 0.729 69 G HN 0.450 nan 8.290 nan 0.000 0.517 70 L N -0.689 120.712 121.223 0.296 0.000 2.426 70 L HA 0.673 5.071 4.340 0.097 0.000 0.271 70 L C 1.100 178.263 176.870 0.489 0.000 1.169 70 L CA 0.773 55.801 54.840 0.314 0.000 0.836 70 L CB 1.104 43.274 42.059 0.185 0.000 1.112 70 L HN 0.310 nan 8.230 nan 0.000 0.465 71 H N 0.775 120.015 119.070 0.284 0.000 2.176 71 H HA 0.318 4.933 4.556 0.098 0.000 0.228 71 H C -0.691 174.827 175.328 0.317 0.000 0.879 71 H CA 0.298 56.515 56.048 0.282 0.000 1.027 71 H CB 0.478 30.321 29.762 0.135 0.000 1.356 71 H HN 0.681 nan 8.280 nan 0.000 0.425 72 D N 0.449 120.938 120.400 0.149 0.000 2.425 72 D HA 0.129 4.827 4.640 0.097 0.000 0.240 72 D C 0.507 176.790 176.300 -0.027 0.000 1.080 72 D CA -0.294 53.734 54.000 0.047 0.000 0.836 72 D CB 1.604 42.442 40.800 0.064 0.000 1.125 72 D HN 0.170 nan 8.370 nan 0.000 0.525 73 Q N 1.569 121.314 119.800 -0.093 0.000 2.170 73 Q HA -0.107 4.291 4.340 0.097 0.000 0.203 73 Q C 1.563 177.466 176.000 -0.162 0.000 0.976 73 Q CA 1.204 56.860 55.803 -0.245 0.000 0.858 73 Q CB -0.074 28.483 28.738 -0.302 0.000 0.907 73 Q HN 0.617 nan 8.270 nan 0.000 0.433 74 S N -0.965 114.683 115.700 -0.086 0.000 2.558 74 S HA 0.009 4.537 4.470 0.097 0.000 0.217 74 S C 0.901 175.469 174.600 -0.053 0.000 0.975 74 S CA -0.167 57.996 58.200 -0.062 0.000 0.912 74 S CB 0.106 63.287 63.200 -0.032 0.000 0.776 74 S HN 0.215 nan 8.310 nan 0.000 0.526 75 Q N 2.065 121.836 119.800 -0.049 0.000 2.307 75 Q HA 0.226 4.625 4.340 0.097 0.000 0.259 75 Q C -0.223 175.744 176.000 -0.055 0.000 0.998 75 Q CA -0.329 55.457 55.803 -0.028 0.000 0.923 75 Q CB 0.496 29.239 28.738 0.009 0.000 1.196 75 Q HN 0.357 nan 8.270 nan 0.000 0.416 76 R N 2.867 123.342 120.500 -0.042 0.000 3.235 76 R HA 0.460 4.858 4.340 0.097 0.000 0.232 76 R C -1.592 174.698 176.300 -0.017 0.000 1.475 76 R CA 0.159 56.232 56.100 -0.045 0.000 1.405 76 R CB -0.057 30.223 30.300 -0.034 0.000 1.266 76 R HN 0.579 nan 8.270 nan 0.000 0.650 77 A N 3.478 126.319 122.820 0.035 0.000 2.582 77 A HA 0.348 4.726 4.320 0.097 0.000 0.297 77 A C -2.377 175.230 177.584 0.038 0.000 1.059 77 A CA -1.133 50.925 52.037 0.036 0.000 0.705 77 A CB 1.290 20.318 19.000 0.047 0.000 1.279 77 A HN 0.447 nan 8.150 nan 0.000 0.404 78 P HA -0.079 nan 4.420 nan 0.000 0.216 78 P C 1.331 178.647 177.300 0.027 0.000 1.154 78 P CA 2.130 65.243 63.100 0.022 0.000 0.865 78 P CB 0.322 32.029 31.700 0.012 0.000 0.789 79 G N -1.691 107.128 108.800 0.032 0.000 3.233 79 G HA2 0.204 4.222 3.960 0.097 0.000 0.234 79 G HA3 0.204 4.222 3.960 0.097 0.000 0.234 79 G C -0.074 174.864 174.900 0.062 0.000 1.137 79 G CA -0.011 45.110 45.100 0.036 0.000 0.763 79 G HN 0.144 nan 8.290 nan 0.000 0.549 80 V N 1.310 121.271 119.914 0.078 0.000 2.370 80 V HA 0.298 4.476 4.120 0.097 0.000 0.283 80 V C -0.213 175.945 176.094 0.107 0.000 1.023 80 V CA -0.697 61.673 62.300 0.116 0.000 0.857 80 V CB 1.397 33.309 31.823 0.149 0.000 0.985 80 V HN 0.296 nan 8.190 nan 0.000 0.443 81 Q N 3.108 122.964 119.800 0.093 0.000 2.227 81 Q HA 0.560 4.958 4.340 0.097 0.000 0.245 81 Q C -0.417 175.572 176.000 -0.018 0.000 0.926 81 Q CA -0.437 55.389 55.803 0.040 0.000 0.895 81 Q CB 2.177 30.932 28.738 0.028 0.000 1.230 81 Q HN 0.772 nan 8.270 nan 0.000 0.450 82 E N 1.817 121.961 120.200 -0.093 0.000 2.224 82 E HA 0.367 4.775 4.350 0.097 0.000 0.265 82 E C -1.196 175.258 176.600 -0.244 0.000 0.878 82 E CA -0.695 55.535 56.400 -0.283 0.000 0.759 82 E CB 1.015 30.615 29.700 -0.167 0.000 1.164 82 E HN 0.368 nan 8.360 nan 0.000 0.414 83 R N 2.989 123.297 120.500 -0.318 0.000 2.740 83 R HA 0.483 4.881 4.340 0.097 0.000 0.273 83 R C -0.492 175.693 176.300 -0.191 0.000 0.998 83 R CA -0.835 55.144 56.100 -0.203 0.000 0.900 83 R CB 1.665 31.873 30.300 -0.154 0.000 1.223 83 R HN 0.617 nan 8.270 nan 0.000 0.466 84 R N 0.828 121.250 120.500 -0.131 0.000 2.549 84 R HA 0.597 4.995 4.340 0.097 0.000 0.259 84 R C -0.091 176.151 176.300 -0.097 0.000 1.095 84 R CA -0.804 55.243 56.100 -0.088 0.000 1.148 84 R CB 0.714 30.975 30.300 -0.065 0.000 1.181 84 R HN 0.305 nan 8.270 nan 0.000 0.571 85 L N 1.284 122.467 121.223 -0.068 0.000 2.329 85 L HA 0.356 4.755 4.340 0.097 0.000 0.279 85 L C 0.895 177.691 176.870 -0.122 0.000 1.014 85 L CA -0.522 54.245 54.840 -0.121 0.000 0.814 85 L CB 1.896 43.884 42.059 -0.119 0.000 1.257 85 L HN 0.555 nan 8.230 nan 0.000 0.424 86 K N 2.034 122.322 120.400 -0.187 0.000 2.137 86 K HA 0.072 4.450 4.320 0.097 0.000 0.202 86 K C 0.034 176.550 176.600 -0.140 0.000 1.052 86 K CA 0.773 56.964 56.287 -0.160 0.000 0.961 86 K CB 0.318 32.695 32.500 -0.205 0.000 0.741 86 K HN 0.590 nan 8.250 nan 0.000 0.452 87 R N -0.615 119.770 120.500 -0.191 0.000 2.709 87 R HA 0.387 4.785 4.340 0.097 0.000 0.270 87 R C -1.783 174.419 176.300 -0.163 0.000 1.038 87 R CA -0.817 55.203 56.100 -0.135 0.000 0.872 87 R CB 0.550 30.805 30.300 -0.075 0.000 1.259 87 R HN -0.205 nan 8.270 nan 0.000 0.473 88 I N 1.942 122.436 120.570 -0.127 0.000 2.530 88 I HA 0.458 4.686 4.170 0.097 0.000 0.297 88 I C -0.415 175.686 176.117 -0.028 0.000 1.011 88 I CA -0.878 60.319 61.300 -0.171 0.000 1.107 88 I CB 2.069 39.869 38.000 -0.333 0.000 1.285 88 I HN 0.547 nan 8.210 nan 0.000 0.436 89 I N 4.388 124.982 120.570 0.040 0.000 2.537 89 I HA 0.272 4.500 4.170 0.097 0.000 0.276 89 I C -0.222 176.030 176.117 0.225 0.000 1.063 89 I CA -0.284 61.093 61.300 0.130 0.000 1.144 89 I CB 0.888 38.963 38.000 0.125 0.000 1.252 89 I HN 0.439 nan 8.210 nan 0.000 0.480 90 S N 3.410 119.203 115.700 0.156 0.000 2.576 90 S HA 0.113 4.641 4.470 0.097 0.000 0.276 90 S C 0.194 174.923 174.600 0.216 0.000 1.339 90 S CA -0.240 58.046 58.200 0.144 0.000 1.039 90 S CB 0.392 63.623 63.200 0.052 0.000 0.902 90 S HN 0.449 nan 8.310 nan 0.000 0.516 91 H N 4.742 123.835 119.070 0.038 0.000 3.001 91 H HA 0.024 4.636 4.556 0.095 0.000 0.334 91 H C -1.489 173.883 175.328 0.073 0.000 1.034 91 H CA -1.136 54.824 56.048 -0.146 0.000 1.420 91 H CB 0.871 30.334 29.762 -0.498 0.000 1.405 91 H HN 0.376 nan 8.280 nan 0.000 0.593 92 P HA -0.117 nan 4.420 nan 0.000 0.231 92 P C -0.009 177.292 177.300 0.002 0.000 1.158 92 P CA 1.042 64.141 63.100 -0.001 0.000 0.763 92 P CB 0.055 31.797 31.700 0.070 0.000 0.805 93 F N -1.678 118.408 119.950 0.227 0.000 2.810 93 F HA 0.298 4.881 4.527 0.093 0.000 0.353 93 F C 0.612 176.374 175.800 -0.063 0.000 1.227 93 F CA -1.261 56.684 58.000 -0.091 0.000 1.210 93 F CB -0.339 38.322 39.000 -0.566 0.000 1.039 93 F HN -0.242 nan 8.300 nan 0.000 0.509 94 F N 1.819 121.873 119.950 0.173 0.000 2.444 94 F HA 0.342 4.930 4.527 0.102 0.000 0.331 94 F C 0.196 176.068 175.800 0.119 0.000 1.167 94 F CA -0.153 57.962 58.000 0.191 0.000 1.262 94 F CB 0.557 39.663 39.000 0.177 0.000 1.196 94 F HN -0.013 nan 8.300 nan 0.000 0.583 95 N N 3.555 121.639 118.700 -1.027 0.000 2.540 95 N HA 0.098 4.896 4.740 0.097 0.000 0.275 95 N C -0.262 174.654 175.510 -0.989 0.000 1.053 95 N CA -0.369 52.249 53.050 -0.720 0.000 0.876 95 N CB 0.939 39.227 38.487 -0.331 0.000 1.284 95 N HN 0.748 nan 8.380 nan 0.000 0.518 96 D N 2.216 122.263 120.400 -0.588 0.000 2.389 96 D HA -0.162 4.536 4.640 0.097 0.000 0.221 96 D C 0.926 177.149 176.300 -0.128 0.000 0.974 96 D CA 0.933 54.833 54.000 -0.167 0.000 0.923 96 D CB -0.106 40.785 40.800 0.151 0.000 0.892 96 D HN 0.458 nan 8.370 nan 0.000 0.518 97 F N 0.347 120.030 119.950 -0.445 0.000 2.537 97 F HA 0.115 4.705 4.527 0.104 0.000 0.277 97 F C 2.251 177.338 175.800 -1.188 0.000 1.013 97 F CA 1.149 58.786 58.000 -0.605 0.000 1.332 97 F CB -0.104 38.663 39.000 -0.388 0.000 1.108 97 F HN 0.021 nan 8.300 nan 0.000 0.679 98 T N -2.673 111.520 114.554 -0.602 0.000 3.081 98 T HA 0.038 4.446 4.350 0.097 0.000 0.255 98 T C 0.662 174.935 174.700 -0.713 0.000 1.113 98 T CA 0.637 62.342 62.100 -0.658 0.000 1.082 98 T CB -0.586 68.153 68.868 -0.215 0.000 0.939 98 T HN 0.235 nan 8.240 nan 0.000 0.506 99 F N -0.312 119.453 119.950 -0.310 0.000 2.794 99 F HA -0.120 4.482 4.527 0.125 0.000 0.335 99 F C 0.264 176.070 175.800 0.010 0.000 0.653 99 F CA -0.333 57.528 58.000 -0.231 0.000 1.266 99 F CB -2.628 36.123 39.000 -0.415 0.000 1.666 99 F HN 0.268 nan 8.300 nan 0.000 0.314 100 D N -0.214 120.257 120.400 0.118 0.000 2.414 100 D HA 0.219 4.918 4.640 0.097 0.000 0.242 100 D C 0.633 177.207 176.300 0.458 0.000 1.129 100 D CA 0.576 54.746 54.000 0.284 0.000 0.885 100 D CB 0.123 41.124 40.800 0.335 0.000 1.198 100 D HN 0.209 nan 8.370 nan 0.000 0.437 101 Y N -0.392 120.013 120.300 0.175 0.000 3.929 101 Y HA -0.277 4.330 4.550 0.096 0.000 0.225 101 Y C 0.353 176.378 175.900 0.209 0.000 1.200 101 Y CA 0.497 58.620 58.100 0.038 0.000 1.791 101 Y CB -1.951 36.415 38.460 -0.156 0.000 1.561 101 Y HN 0.390 nan 8.280 nan 0.000 0.657 102 D N 1.698 122.388 120.400 0.484 0.000 2.482 102 D HA 0.401 5.099 4.640 0.097 0.000 0.244 102 D C 0.049 176.467 176.300 0.195 0.000 1.242 102 D CA 0.624 54.952 54.000 0.545 0.000 1.097 102 D CB -0.269 40.889 40.800 0.595 0.000 1.109 102 D HN 0.447 nan 8.370 nan 0.000 0.510 103 I N 1.215 121.799 120.570 0.024 0.000 2.787 103 I HA 0.628 4.856 4.170 0.097 0.000 0.294 103 I C -1.914 174.224 176.117 0.035 0.000 1.365 103 I CA -0.546 60.743 61.300 -0.018 0.000 1.029 103 I CB 1.581 39.477 38.000 -0.173 0.000 1.313 103 I HN 0.311 nan 8.210 nan 0.000 0.431 104 A N 6.946 129.865 122.820 0.165 0.000 2.587 104 A HA 0.833 5.211 4.320 0.097 0.000 0.293 104 A C -2.113 175.616 177.584 0.241 0.000 1.087 104 A CA -0.610 51.576 52.037 0.249 0.000 0.692 104 A CB 1.862 20.941 19.000 0.132 0.000 1.291 104 A HN 0.604 nan 8.150 nan 0.000 0.407 105 L N 1.201 122.552 121.223 0.214 0.000 2.322 105 L HA 0.577 4.976 4.340 0.097 0.000 0.281 105 L C -1.112 175.867 176.870 0.182 0.000 1.014 105 L CA -0.455 54.499 54.840 0.189 0.000 0.815 105 L CB 1.479 43.555 42.059 0.029 0.000 1.247 105 L HN 0.572 nan 8.230 nan 0.000 0.421 106 L N 3.003 124.311 121.223 0.142 0.000 2.325 106 L HA 0.492 4.890 4.340 0.097 0.000 0.281 106 L C -0.144 176.595 176.870 -0.219 0.000 1.004 106 L CA -0.388 54.387 54.840 -0.109 0.000 0.823 106 L CB 1.979 43.892 42.059 -0.243 0.000 1.236 106 L HN 0.621 nan 8.230 nan 0.000 0.415 107 E N 3.923 123.759 120.200 -0.607 0.000 2.174 107 E HA 0.442 4.850 4.350 0.097 0.000 0.282 107 E C -0.947 175.291 176.600 -0.604 0.000 0.992 107 E CA -0.693 55.032 56.400 -1.126 0.000 0.803 107 E CB 1.254 29.977 29.700 -1.627 0.000 1.090 107 E HN 0.500 nan 8.360 nan 0.000 0.396 108 L N 3.753 124.674 121.223 -0.503 0.000 2.417 108 L HA 0.153 4.551 4.340 0.097 0.000 0.268 108 L C 1.597 178.298 176.870 -0.283 0.000 1.158 108 L CA -0.049 54.611 54.840 -0.300 0.000 0.819 108 L CB 0.785 42.719 42.059 -0.209 0.000 1.112 108 L HN 0.770 nan 8.230 nan 0.000 0.458 109 E N 2.381 122.462 120.200 -0.199 0.000 2.004 109 E HA -0.099 4.309 4.350 0.097 0.000 0.193 109 E C 0.616 177.132 176.600 -0.139 0.000 0.985 109 E CA 0.645 56.950 56.400 -0.159 0.000 0.832 109 E CB 0.237 29.867 29.700 -0.118 0.000 0.787 109 E HN 0.487 nan 8.360 nan 0.000 0.466 110 K N 1.262 121.593 120.400 -0.115 0.000 2.218 110 K HA 0.209 4.588 4.320 0.097 0.000 0.276 110 K C -2.449 174.088 176.600 -0.105 0.000 1.022 110 K CA -2.041 54.188 56.287 -0.097 0.000 0.946 110 K CB 1.201 33.654 32.500 -0.078 0.000 1.000 110 K HN -0.061 nan 8.250 nan 0.000 0.468 111 P HA -0.023 nan 4.420 nan 0.000 0.271 111 P C -1.317 175.934 177.300 -0.082 0.000 1.244 111 P CA -0.222 62.817 63.100 -0.100 0.000 0.793 111 P CB 0.633 32.267 31.700 -0.109 0.000 0.984 112 A N 0.602 123.381 122.820 -0.069 0.000 2.279 112 A HA 0.417 4.795 4.320 0.097 0.000 0.303 112 A C -0.286 177.254 177.584 -0.073 0.000 1.108 112 A CA -0.205 51.823 52.037 -0.015 0.000 0.830 112 A CB 0.088 19.144 19.000 0.094 0.000 1.106 112 A HN 0.512 nan 8.150 nan 0.000 0.493 113 E N 0.618 120.814 120.200 -0.007 0.000 2.255 113 E HA 0.348 4.756 4.350 0.097 0.000 0.245 113 E C -1.325 175.339 176.600 0.106 0.000 0.909 113 E CA -0.177 56.203 56.400 -0.032 0.000 0.747 113 E CB 0.575 30.264 29.700 -0.019 0.000 1.215 113 E HN 0.626 nan 8.360 nan 0.000 0.424 114 Y N 1.769 122.081 120.300 0.021 0.000 2.890 114 Y HA -0.070 4.538 4.550 0.096 0.000 0.341 114 Y C 1.201 177.110 175.900 0.016 0.000 1.269 114 Y CA 0.276 58.392 58.100 0.026 0.000 1.517 114 Y CB 0.502 38.980 38.460 0.030 0.000 1.314 114 Y HN 0.525 nan 8.280 nan 0.000 0.622 115 S N -1.401 114.403 115.700 0.174 0.000 2.683 115 S HA 0.155 4.683 4.470 0.097 0.000 0.269 115 S C 0.537 175.155 174.600 0.029 0.000 1.165 115 S CA -0.403 57.846 58.200 0.081 0.000 0.840 115 S CB 0.712 63.949 63.200 0.062 0.000 1.169 115 S HN 0.697 nan 8.310 nan 0.000 0.490 116 S N 0.805 116.506 115.700 0.001 0.000 2.374 116 S HA -0.140 4.388 4.470 0.097 0.000 0.227 116 S C 1.514 176.076 174.600 -0.064 0.000 1.037 116 S CA 1.654 59.833 58.200 -0.036 0.000 1.024 116 S CB -0.887 62.288 63.200 -0.042 0.000 0.861 116 S HN 0.661 nan 8.310 nan 0.000 0.456 117 M N 1.104 120.677 119.600 -0.044 0.000 2.494 117 M HA 0.289 4.827 4.480 0.097 0.000 0.232 117 M C -0.797 175.485 176.300 -0.031 0.000 1.137 117 M CA 0.121 55.386 55.300 -0.058 0.000 1.012 117 M CB 0.953 33.531 32.600 -0.036 0.000 1.567 117 M HN 0.098 nan 8.290 nan 0.000 0.486 118 V N 1.187 121.101 119.914 -0.001 0.000 2.538 118 V HA 0.363 4.541 4.120 0.097 0.000 0.265 118 V C -0.661 175.444 176.094 0.019 0.000 0.977 118 V CA -0.607 61.720 62.300 0.045 0.000 0.852 118 V CB 0.893 32.783 31.823 0.112 0.000 1.058 118 V HN 0.300 nan 8.190 nan 0.000 0.462 119 R N 4.259 124.728 120.500 -0.051 0.000 2.740 119 R HA 0.610 5.008 4.340 0.097 0.000 0.282 119 R C -2.891 173.398 176.300 -0.018 0.000 0.969 119 R CA -2.004 53.981 56.100 -0.193 0.000 0.918 119 R CB 2.916 33.153 30.300 -0.104 0.000 1.175 119 R HN 0.293 nan 8.270 nan 0.000 0.464 120 P HA 0.101 nan 4.420 nan 0.000 0.281 120 P C -0.369 176.922 177.300 -0.014 0.000 1.252 120 P CA -0.163 62.919 63.100 -0.029 0.000 0.778 120 P CB 1.062 32.698 31.700 -0.107 0.000 0.895 121 I N 3.176 123.715 120.570 -0.053 0.000 3.004 121 I HA 0.112 4.340 4.170 0.097 0.000 0.287 121 I C -0.266 175.587 176.117 -0.440 0.000 1.144 121 I CA -0.268 60.690 61.300 -0.571 0.000 1.353 121 I CB 0.713 38.210 38.000 -0.838 0.000 1.417 121 I HN 0.325 nan 8.210 nan 0.000 0.602 122 C N 6.370 125.287 119.300 -0.639 0.000 2.319 122 C HA 0.418 4.936 4.460 0.097 0.000 0.335 122 C C 0.150 174.930 174.990 -0.350 0.000 1.274 122 C CA -0.795 57.845 59.018 -0.631 0.000 1.806 122 C CB 0.193 27.191 27.740 -1.236 0.000 2.329 122 C HN 0.494 nan 8.230 nan 0.000 0.524 123 L N 6.953 128.119 121.223 -0.096 0.000 2.360 123 L HA 0.277 4.675 4.340 0.097 0.000 0.276 123 L C -1.616 175.415 176.870 0.268 0.000 1.121 123 L CA -1.042 53.856 54.840 0.097 0.000 0.845 123 L CB 0.522 42.626 42.059 0.074 0.000 1.143 123 L HN 0.467 nan 8.230 nan 0.000 0.452 124 P HA 0.018 nan 4.420 nan 0.000 0.271 124 P C -0.942 176.437 177.300 0.132 0.000 1.216 124 P CA -0.326 62.897 63.100 0.204 0.000 0.776 124 P CB 1.013 32.889 31.700 0.292 0.000 0.881 125 D N 1.850 122.286 120.400 0.060 0.000 2.345 125 D HA 0.300 4.998 4.640 0.097 0.000 0.247 125 D C 1.576 177.908 176.300 0.052 0.000 1.108 125 D CA 0.023 54.057 54.000 0.057 0.000 0.894 125 D CB 1.004 41.822 40.800 0.031 0.000 1.203 125 D HN 0.364 nan 8.370 nan 0.000 0.430 126 A N 2.964 125.812 122.820 0.047 0.000 1.913 126 A HA -0.357 4.021 4.320 0.097 0.000 0.236 126 A C 1.995 179.582 177.584 0.004 0.000 1.760 126 A CA 3.226 55.280 52.037 0.028 0.000 0.740 126 A CB -1.526 17.486 19.000 0.020 0.000 0.847 126 A HN 0.805 nan 8.150 nan 0.000 0.508 127 S N -1.691 114.004 115.700 -0.009 0.000 2.593 127 S HA 0.158 4.686 4.470 0.097 0.000 0.217 127 S C 0.594 175.144 174.600 -0.084 0.000 0.966 127 S CA 0.392 58.566 58.200 -0.044 0.000 0.914 127 S CB -0.512 62.660 63.200 -0.047 0.000 0.776 127 S HN 0.711 nan 8.310 nan 0.000 0.523 128 H N 0.939 119.899 119.070 -0.183 0.000 2.929 128 H HA 0.464 5.077 4.556 0.095 0.000 0.358 128 H C -0.610 174.472 175.328 -0.411 0.000 1.111 128 H CA 0.617 56.461 56.048 -0.341 0.000 1.409 128 H CB 0.624 30.113 29.762 -0.456 0.000 1.373 128 H HN 0.097 nan 8.280 nan 0.000 0.610 129 V N 5.270 124.472 119.914 -1.187 0.000 2.789 129 V HA 0.248 4.426 4.120 0.097 0.000 0.311 129 V C -0.975 174.517 176.094 -1.004 0.000 1.073 129 V CA -0.683 61.141 62.300 -0.794 0.000 0.921 129 V CB 1.598 33.161 31.823 -0.433 0.000 1.009 129 V HN 0.631 nan 8.190 nan 0.000 0.426 130 F N 5.397 125.211 119.950 -0.227 0.000 2.359 130 F HA 0.437 5.029 4.527 0.109 0.000 0.370 130 F C -1.843 173.892 175.800 -0.108 0.000 1.077 130 F CA -2.356 55.566 58.000 -0.130 0.000 1.136 130 F CB 1.099 40.067 39.000 -0.053 0.000 1.387 130 F HN 0.301 nan 8.300 nan 0.000 0.468 131 P HA 0.081 nan 4.420 nan 0.000 0.266 131 P C -0.199 177.113 177.300 0.020 0.000 1.195 131 P CA -0.129 62.965 63.100 -0.009 0.000 0.768 131 P CB 0.946 32.623 31.700 -0.038 0.000 0.838 132 A N 2.220 125.043 122.820 0.005 0.000 2.540 132 A HA 0.396 4.774 4.320 0.097 0.000 0.239 132 A C 1.507 179.094 177.584 0.005 0.000 1.061 132 A CA 0.821 52.858 52.037 0.001 0.000 0.758 132 A CB -1.222 17.775 19.000 -0.005 0.000 0.991 132 A HN 0.950 nan 8.150 nan 0.000 0.502 133 G N 0.884 109.687 108.800 0.005 0.000 2.213 133 G HA2 -0.194 3.824 3.960 0.097 0.000 0.226 133 G HA3 -0.194 3.824 3.960 0.097 0.000 0.226 133 G C 0.432 175.346 174.900 0.023 0.000 0.992 133 G CA 0.339 45.450 45.100 0.018 0.000 0.632 133 G HN 0.864 nan 8.290 nan 0.000 0.511 134 K N 1.779 122.192 120.400 0.022 0.000 2.349 134 K HA 0.636 5.014 4.320 0.097 0.000 0.289 134 K C 0.738 177.344 176.600 0.009 0.000 1.064 134 K CA 0.413 56.724 56.287 0.040 0.000 0.947 134 K CB 0.619 33.168 32.500 0.083 0.000 1.007 134 K HN 0.654 nan 8.250 nan 0.000 0.478 135 A N 6.115 128.944 122.820 0.014 0.000 2.477 135 A HA 0.329 4.707 4.320 0.097 0.000 0.246 135 A C 0.357 177.919 177.584 -0.036 0.000 1.078 135 A CA -0.284 51.724 52.037 -0.049 0.000 0.770 135 A CB -0.043 18.936 19.000 -0.034 0.000 1.011 135 A HN 0.710 nan 8.150 nan 0.000 0.494 136 I N -2.294 118.181 120.570 -0.157 0.000 3.279 136 I HA 0.771 4.999 4.170 0.097 0.000 0.315 136 I C -1.776 174.233 176.117 -0.180 0.000 1.225 136 I CA -1.460 59.815 61.300 -0.041 0.000 0.947 136 I CB 1.198 39.124 38.000 -0.124 0.000 1.293 136 I HN 0.700 nan 8.210 nan 0.000 0.468 137 W N 1.543 122.778 121.300 -0.107 0.000 2.761 137 W HA 0.754 5.465 4.660 0.085 0.000 0.340 137 W C -0.500 175.839 176.519 -0.300 0.000 1.072 137 W CA -0.799 56.430 57.345 -0.192 0.000 1.215 137 W CB 1.748 31.081 29.460 -0.212 0.000 1.420 137 W HN 0.459 nan 8.180 nan 0.000 0.519 138 V N 0.116 119.996 119.914 -0.057 0.000 2.555 138 V HA 0.944 5.122 4.120 0.097 0.000 0.302 138 V C -0.296 175.677 176.094 -0.202 0.000 1.038 138 V CA -0.851 61.383 62.300 -0.109 0.000 0.887 138 V CB 0.921 32.724 31.823 -0.033 0.000 0.991 138 V HN 0.594 nan 8.190 nan 0.000 0.434 139 T N 0.113 114.516 114.554 -0.251 0.000 2.903 139 T HA 1.003 5.411 4.350 0.097 0.000 0.299 139 T C -0.000 174.540 174.700 -0.267 0.000 1.093 139 T CA -0.228 61.651 62.100 -0.367 0.000 1.002 139 T CB 1.750 70.241 68.868 -0.627 0.000 1.127 139 T HN 2.029 nan 8.240 nan 0.000 0.488 140 G N -0.369 108.186 108.800 -0.407 0.000 2.320 140 G HA2 0.339 4.357 3.960 0.097 0.000 0.297 140 G HA3 0.339 4.357 3.960 0.097 0.000 0.297 140 G C -1.385 173.236 174.900 -0.465 0.000 1.344 140 G CA -0.859 44.020 45.100 -0.369 0.000 0.851 140 G HN 0.680 nan 8.290 nan 0.000 0.567 141 W N 1.160 122.450 121.300 -0.017 0.000 3.102 141 W HA 0.400 5.096 4.660 0.060 0.000 0.401 141 W C 1.160 177.706 176.519 0.044 0.000 1.070 141 W CA -0.184 57.120 57.345 -0.069 0.000 1.921 141 W CB 0.823 30.096 29.460 -0.311 0.000 1.118 141 W HN 0.840 nan 8.180 nan 0.000 0.647 142 G N 0.007 108.944 108.800 0.228 0.000 2.699 142 G HA2 -0.009 4.009 3.960 0.097 0.000 0.246 142 G HA3 -0.009 4.009 3.960 0.097 0.000 0.246 142 G C -0.189 174.828 174.900 0.195 0.000 1.219 142 G CA -0.335 44.871 45.100 0.177 0.000 0.866 142 G HN 0.276 nan 8.290 nan 0.000 0.572 143 H N -0.905 118.206 119.070 0.069 0.000 3.092 143 H HA -0.013 4.612 4.556 0.115 0.000 0.332 143 H C 1.432 176.777 175.328 0.028 0.000 1.029 143 H CA 0.699 56.765 56.048 0.029 0.000 1.376 143 H CB 0.706 30.458 29.762 -0.018 0.000 1.329 143 H HN 0.544 nan 8.280 nan 0.000 0.598 144 T N 0.718 115.344 114.554 0.120 0.000 3.144 144 T HA 0.081 4.489 4.350 0.097 0.000 0.249 144 T C 0.351 175.083 174.700 0.054 0.000 1.089 144 T CA -0.153 61.988 62.100 0.067 0.000 0.989 144 T CB 0.426 69.316 68.868 0.038 0.000 0.992 144 T HN 0.476 nan 8.240 nan 0.000 0.540 145 Q N 0.245 120.082 119.800 0.062 0.000 2.825 145 Q HA 0.101 4.499 4.340 0.097 0.000 0.219 145 Q C -1.745 174.298 176.000 0.071 0.000 0.942 145 Q CA -0.639 55.204 55.803 0.067 0.000 1.147 145 Q CB 1.054 29.810 28.738 0.031 0.000 1.723 145 Q HN 0.482 nan 8.270 nan 0.000 0.541 146 Y N 1.760 122.089 120.300 0.049 0.000 3.032 146 Y HA 0.066 4.669 4.550 0.088 0.000 0.344 146 Y C 1.384 177.311 175.900 0.046 0.000 1.273 146 Y CA 2.830 60.968 58.100 0.064 0.000 1.588 146 Y CB 0.357 38.841 38.460 0.041 0.000 1.209 146 Y HN 0.884 nan 8.280 nan 0.000 0.597 147 G N 3.279 111.591 108.800 -0.814 0.000 2.160 147 G HA2 -0.115 3.903 3.960 0.097 0.000 0.244 147 G HA3 -0.115 3.903 3.960 0.097 0.000 0.244 147 G C 0.169 174.877 174.900 -0.320 0.000 1.022 147 G CA 0.169 44.958 45.100 -0.520 0.000 0.741 147 G HN 1.354 nan 8.290 nan 0.000 0.508 151 G N 0.612 109.560 108.800 0.247 0.000 2.529 151 G HA2 0.627 4.645 3.960 0.097 0.000 0.277 151 G HA3 0.627 4.645 3.960 0.097 0.000 0.277 151 G C -0.073 174.916 174.900 0.149 0.000 1.383 151 G CA 0.078 45.351 45.100 0.289 0.000 1.050 151 G HN 1.164 nan 8.290 nan 0.000 0.526 152 A N -1.596 121.326 122.820 0.170 0.000 2.401 152 A HA 0.634 5.012 4.320 0.097 0.000 0.310 152 A C 0.877 178.572 177.584 0.185 0.000 1.075 152 A CA -0.695 51.420 52.037 0.129 0.000 0.746 152 A CB 1.421 20.473 19.000 0.087 0.000 1.277 152 A HN 0.538 nan 8.150 nan 0.000 0.425 153 L N 1.037 122.327 121.223 0.112 0.000 2.179 153 L HA 0.068 4.466 4.340 0.097 0.000 0.208 153 L C -0.088 176.880 176.870 0.163 0.000 1.096 153 L CA 0.921 55.819 54.840 0.096 0.000 0.779 153 L CB -0.130 41.948 42.059 0.032 0.000 0.922 153 L HN 0.506 nan 8.230 nan 0.000 0.443 154 I N 1.254 121.878 120.570 0.090 0.000 2.362 154 I HA 0.135 4.363 4.170 0.097 0.000 0.289 154 I C -0.013 175.985 176.117 -0.198 0.000 0.994 154 I CA -1.155 60.105 61.300 -0.067 0.000 1.158 154 I CB 1.458 39.346 38.000 -0.188 0.000 1.315 154 I HN -0.090 nan 8.210 nan 0.000 0.451 155 L N 7.711 128.697 121.223 -0.394 0.000 2.841 155 L HA -0.122 4.276 4.340 0.097 0.000 0.282 155 L C 0.515 177.119 176.870 -0.444 0.000 1.130 155 L CA 0.977 55.270 54.840 -0.911 0.000 0.996 155 L CB -0.237 41.378 42.059 -0.740 0.000 1.364 155 L HN 0.491 nan 8.230 nan 0.000 0.466 156 Q N 5.054 124.623 119.800 -0.386 0.000 2.312 156 Q HA 0.369 4.767 4.340 0.097 0.000 0.236 156 Q C -0.353 175.544 176.000 -0.170 0.000 0.965 156 Q CA -0.281 55.418 55.803 -0.173 0.000 0.894 156 Q CB 1.370 30.048 28.738 -0.100 0.000 1.225 156 Q HN 0.735 nan 8.270 nan 0.000 0.478 157 K N -1.389 118.995 120.400 -0.027 0.000 2.426 157 K HA 0.850 5.228 4.320 0.097 0.000 0.251 157 K C -0.644 176.069 176.600 0.187 0.000 0.941 157 K CA -1.026 55.273 56.287 0.020 0.000 0.808 157 K CB 1.933 34.529 32.500 0.160 0.000 1.265 157 K HN 0.576 nan 8.250 nan 0.000 0.432 158 G N 0.949 109.876 108.800 0.211 0.000 2.706 158 G HA2 0.310 4.328 3.960 0.097 0.000 0.297 158 G HA3 0.310 4.328 3.960 0.097 0.000 0.297 158 G C -1.796 173.033 174.900 -0.118 0.000 1.403 158 G CA -0.605 44.557 45.100 0.103 0.000 0.954 158 G HN 0.648 nan 8.290 nan 0.000 0.500 159 E N 1.309 121.221 120.200 -0.480 0.000 2.133 159 E HA 0.599 5.007 4.350 0.097 0.000 0.274 159 E C -0.111 176.217 176.600 -0.453 0.000 0.930 159 E CA -0.636 55.194 56.400 -0.951 0.000 0.770 159 E CB 1.168 29.962 29.700 -1.509 0.000 1.104 159 E HN 0.567 nan 8.360 nan 0.000 0.403 160 I N 0.665 120.904 120.570 -0.553 0.000 3.516 160 I HA 0.669 4.897 4.170 0.097 0.000 0.302 160 I C -0.825 174.976 176.117 -0.527 0.000 1.143 160 I CA -1.467 59.344 61.300 -0.814 0.000 1.003 160 I CB 2.004 39.529 38.000 -0.791 0.000 1.347 160 I HN 0.468 nan 8.210 nan 0.000 0.486 161 R N 0.450 120.635 120.500 -0.524 0.000 2.774 161 R HA 0.728 5.126 4.340 0.097 0.000 0.272 161 R C -1.498 174.677 176.300 -0.209 0.000 1.000 161 R CA -0.947 55.011 56.100 -0.236 0.000 0.906 161 R CB 1.503 31.779 30.300 -0.040 0.000 1.227 161 R HN 0.418 nan 8.270 nan 0.000 0.468 162 V N 2.119 121.951 119.914 -0.137 0.000 2.999 162 V HA 0.190 4.368 4.120 0.097 0.000 0.307 162 V C 0.602 176.656 176.094 -0.066 0.000 1.084 162 V CA 0.195 62.430 62.300 -0.108 0.000 1.155 162 V CB 0.276 32.069 31.823 -0.050 0.000 0.975 162 V HN 0.553 nan 8.190 nan 0.000 0.490 163 I N 1.746 122.282 120.570 -0.057 0.000 2.828 163 I HA 0.346 4.574 4.170 0.097 0.000 0.302 163 I C 0.105 176.209 176.117 -0.021 0.000 1.101 163 I CA -0.840 60.441 61.300 -0.033 0.000 1.031 163 I CB 1.901 39.877 38.000 -0.040 0.000 1.231 163 I HN 0.611 nan 8.210 nan 0.000 0.427 164 N N 2.858 121.551 118.700 -0.012 0.000 2.356 164 N HA -0.105 4.693 4.740 0.097 0.000 0.252 164 N C 0.589 176.093 175.510 -0.010 0.000 1.241 164 N CA 0.574 53.618 53.050 -0.009 0.000 0.861 164 N CB 1.219 39.703 38.487 -0.006 0.000 1.075 164 N HN 0.614 nan 8.380 nan 0.000 0.461 165 Q N 2.297 122.092 119.800 -0.008 0.000 2.084 165 Q HA -0.130 4.268 4.340 0.097 0.000 0.202 165 Q C 1.787 177.787 176.000 0.001 0.000 0.978 165 Q CA 2.486 58.286 55.803 -0.004 0.000 0.844 165 Q CB -0.414 28.322 28.738 -0.004 0.000 0.898 165 Q HN 0.870 nan 8.270 nan 0.000 0.426 166 T N -3.487 111.068 114.554 0.001 0.000 2.777 166 T HA -0.108 4.301 4.350 0.097 0.000 0.266 166 T C 1.888 176.591 174.700 0.005 0.000 1.040 166 T CA 1.570 63.673 62.100 0.005 0.000 1.141 166 T CB -0.925 67.944 68.868 0.003 0.000 0.868 166 T HN 0.214 nan 8.240 nan 0.000 0.444 167 T N 1.206 115.760 114.554 0.001 0.000 2.665 167 T HA -0.184 4.224 4.350 0.097 0.000 0.268 167 T C 2.274 176.973 174.700 -0.002 0.000 1.035 167 T CA 1.359 63.459 62.100 -0.000 0.000 1.151 167 T CB -1.120 67.746 68.868 -0.003 0.000 0.862 167 T HN 0.615 nan 8.240 nan 0.000 0.438 168 c N 1.630 120.226 118.600 -0.006 0.000 2.418 168 c HA -0.114 4.514 4.570 0.097 0.000 0.280 168 c C 2.682 176.777 174.090 0.008 0.000 1.223 168 c CA 1.251 57.573 56.329 -0.012 0.000 1.736 168 c CB -1.222 41.279 42.510 -0.015 0.000 2.056 168 c HN 0.636 nan 8.230 nan 0.000 0.459 169 E N 0.431 120.643 120.200 0.020 0.000 2.114 169 E HA -0.237 4.171 4.350 0.097 0.000 0.199 169 E C 1.693 178.316 176.600 0.038 0.000 1.008 169 E CA 1.813 58.236 56.400 0.038 0.000 0.810 169 E CB -0.300 29.420 29.700 0.032 0.000 0.739 169 E HN 0.687 nan 8.360 nan 0.000 0.456 170 N N 0.258 118.972 118.700 0.025 0.000 2.416 170 N HA -0.026 4.772 4.740 0.097 0.000 0.177 170 N C 1.788 177.311 175.510 0.023 0.000 1.036 170 N CA 0.486 53.550 53.050 0.023 0.000 0.901 170 N CB 0.085 38.581 38.487 0.016 0.000 0.976 170 N HN 0.175 nan 8.380 nan 0.000 0.444 171 L N 0.188 121.420 121.223 0.016 0.000 2.217 171 L HA 0.077 4.476 4.340 0.097 0.000 0.211 171 L C 0.522 177.407 176.870 0.025 0.000 1.107 171 L CA 0.734 55.581 54.840 0.011 0.000 0.783 171 L CB 0.122 42.177 42.059 -0.007 0.000 0.919 171 L HN 0.018 nan 8.230 nan 0.000 0.442 172 L N 0.267 121.518 121.223 0.046 0.000 2.637 172 L HA 0.331 4.729 4.340 0.097 0.000 0.241 172 L C -2.291 174.646 176.870 0.111 0.000 1.398 172 L CA -1.836 53.063 54.840 0.097 0.000 0.895 172 L CB 0.587 42.732 42.059 0.143 0.000 1.183 172 L HN -0.173 nan 8.230 nan 0.000 0.497 173 P HA -0.168 nan 4.420 nan 0.000 0.262 173 P C -0.097 177.247 177.300 0.073 0.000 1.151 173 P CA 0.607 63.745 63.100 0.063 0.000 0.757 173 P CB 0.204 31.933 31.700 0.047 0.000 0.754 174 Q N 1.606 121.443 119.800 0.062 0.000 2.423 174 Q HA -0.270 4.128 4.340 0.097 0.000 0.332 174 Q C 0.273 176.317 176.000 0.075 0.000 1.355 174 Q CA 1.282 57.118 55.803 0.056 0.000 0.947 174 Q CB -1.974 26.787 28.738 0.038 0.000 1.189 174 Q HN 0.711 nan 8.270 nan 0.000 0.418 175 Q N -1.217 118.653 119.800 0.116 0.000 2.398 175 Q HA 0.211 4.609 4.340 0.097 0.000 0.238 175 Q C 0.340 176.482 176.000 0.236 0.000 0.761 175 Q CA -0.436 55.469 55.803 0.171 0.000 0.960 175 Q CB 0.740 29.643 28.738 0.275 0.000 1.288 175 Q HN 0.275 nan 8.270 nan 0.000 0.503 176 I N 2.995 123.688 120.570 0.205 0.000 2.588 176 I HA 0.104 4.332 4.170 0.097 0.000 0.283 176 I C 0.677 176.874 176.117 0.134 0.000 1.119 176 I CA 0.693 62.106 61.300 0.188 0.000 1.419 176 I CB 0.561 38.631 38.000 0.116 0.000 1.394 176 I HN 0.151 nan 8.210 nan 0.000 0.562 177 T N 3.013 117.649 114.554 0.137 0.000 2.908 177 T HA 0.449 4.857 4.350 0.097 0.000 0.290 177 T C -2.094 172.632 174.700 0.044 0.000 1.034 177 T CA -1.949 60.205 62.100 0.090 0.000 1.010 177 T CB 2.138 71.072 68.868 0.109 0.000 1.068 177 T HN 0.212 nan 8.240 nan 0.000 0.481 178 P HA -0.118 nan 4.420 nan 0.000 0.218 178 P C 1.112 178.364 177.300 -0.081 0.000 1.150 178 P CA 0.923 64.001 63.100 -0.036 0.000 0.841 178 P CB 0.064 31.736 31.700 -0.047 0.000 0.784 179 R N -2.075 118.356 120.500 -0.115 0.000 2.323 179 R HA 0.184 4.582 4.340 0.097 0.000 0.198 179 R C 1.003 177.303 176.300 0.001 0.000 0.988 179 R CA 0.470 56.478 56.100 -0.153 0.000 1.041 179 R CB -0.698 29.430 30.300 -0.286 0.000 0.926 179 R HN 0.316 nan 8.270 nan 0.000 0.476 180 M N -0.572 119.053 119.600 0.040 0.000 2.705 180 M HA 0.476 5.014 4.480 0.097 0.000 0.311 180 M C -0.570 175.757 176.300 0.045 0.000 1.214 180 M CA -0.690 54.661 55.300 0.086 0.000 0.920 180 M CB 2.184 34.872 32.600 0.147 0.000 1.687 180 M HN -0.065 nan 8.290 nan 0.000 0.481 181 M N 1.052 120.678 119.600 0.044 0.000 2.274 181 M HA 0.363 4.901 4.480 0.097 0.000 0.272 181 M C -2.060 174.254 176.300 0.024 0.000 1.053 181 M CA -0.464 54.846 55.300 0.017 0.000 0.978 181 M CB 1.552 34.151 32.600 -0.003 0.000 1.836 181 M HN 0.789 nan 8.290 nan 0.000 0.484 182 c N 3.950 122.538 118.600 -0.020 0.000 2.576 182 c HA 0.610 5.238 4.570 0.097 0.000 0.401 182 c C -0.061 174.001 174.090 -0.047 0.000 1.314 182 c CA -0.349 55.960 56.329 -0.032 0.000 1.855 182 c CB 0.045 42.516 42.510 -0.064 0.000 2.537 182 c HN 0.578 nan 8.230 nan 0.000 0.578 183 V N 5.480 125.389 119.914 -0.008 0.000 2.462 183 V HA 0.365 4.544 4.120 0.097 0.000 0.288 183 V C -0.544 175.456 176.094 -0.157 0.000 1.020 183 V CA -0.316 61.879 62.300 -0.176 0.000 0.857 183 V CB 0.500 32.027 31.823 -0.494 0.000 1.013 183 V HN 0.633 nan 8.190 nan 0.000 0.431 184 F N 3.592 123.511 119.950 -0.053 0.000 2.377 184 F HA 0.477 5.067 4.527 0.106 0.000 0.328 184 F C 0.700 176.475 175.800 -0.042 0.000 1.094 184 F CA -1.283 56.686 58.000 -0.051 0.000 1.093 184 F CB 0.990 39.958 39.000 -0.054 0.000 1.214 184 F HN 0.225 nan 8.300 nan 0.000 0.518 185 L N 2.047 123.374 121.223 0.172 0.000 2.855 185 L HA 0.259 4.657 4.340 0.097 0.000 0.257 185 L C 0.677 177.587 176.870 0.067 0.000 1.206 185 L CA 0.455 55.341 54.840 0.077 0.000 1.042 185 L CB -1.587 40.501 42.059 0.049 0.000 1.321 185 L HN 0.789 nan 8.230 nan 0.000 0.417 186 G N -3.451 105.423 108.800 0.122 0.000 2.791 186 G HA2 0.494 4.512 3.960 0.097 0.000 0.158 186 G HA3 0.494 4.512 3.960 0.097 0.000 0.158 186 G C 0.546 175.537 174.900 0.152 0.000 1.193 186 G CA 0.289 45.462 45.100 0.122 0.000 1.032 186 G HN 0.232 nan 8.290 nan 0.000 0.557 187 G N -1.933 106.924 108.800 0.095 0.000 2.363 187 G HA2 -0.082 3.936 3.960 0.097 0.000 0.238 187 G HA3 -0.082 3.936 3.960 0.097 0.000 0.238 187 G C 0.172 175.135 174.900 0.105 0.000 1.062 187 G CA 0.977 46.128 45.100 0.085 0.000 0.629 187 G HN 1.692 nan 8.290 nan 0.000 0.514 188 V N 0.880 120.887 119.914 0.156 0.000 2.638 188 V HA 0.780 4.958 4.120 0.097 0.000 0.306 188 V C -0.525 175.581 176.094 0.020 0.000 1.052 188 V CA 0.144 62.509 62.300 0.108 0.000 0.885 188 V CB 1.945 33.879 31.823 0.183 0.000 0.999 188 V HN 0.638 nan 8.190 nan 0.000 0.424 189 D N 1.622 122.021 120.400 -0.002 0.000 2.798 189 D HA 0.342 5.040 4.640 0.097 0.000 0.265 189 D C -0.506 175.792 176.300 -0.004 0.000 1.223 189 D CA -0.098 53.886 54.000 -0.026 0.000 0.743 189 D CB 1.805 42.586 40.800 -0.031 0.000 1.276 189 D HN 0.712 nan 8.370 nan 0.000 0.421 190 S N 0.219 115.912 115.700 -0.011 0.000 2.603 190 S HA 0.693 5.222 4.470 0.097 0.000 0.268 190 S C 0.020 174.610 174.600 -0.017 0.000 1.317 190 S CA -0.430 57.765 58.200 -0.009 0.000 1.012 190 S CB 1.233 64.413 63.200 -0.033 0.000 0.926 190 S HN 0.711 nan 8.310 nan 0.000 0.539 191 c N 0.469 119.078 118.600 0.016 0.000 3.335 191 c HA 0.538 5.166 4.570 0.097 0.000 0.356 191 c C -1.112 172.986 174.090 0.013 0.000 1.570 191 c CA -0.535 55.822 56.329 0.046 0.000 1.271 191 c CB 1.158 43.736 42.510 0.114 0.000 1.873 191 c HN 1.010 nan 8.230 nan 0.000 0.439 192 Q N 0.788 120.573 119.800 -0.026 0.000 2.320 192 Q HA 0.389 4.787 4.340 0.097 0.000 0.311 192 Q C 0.948 176.832 176.000 -0.193 0.000 1.083 192 Q CA 2.077 57.784 55.803 -0.159 0.000 1.001 192 Q CB -0.084 28.451 28.738 -0.339 0.000 1.074 192 Q HN 1.436 nan 8.270 nan 0.000 0.379 193 G N 2.728 111.483 108.800 -0.076 0.000 2.218 193 G HA2 -0.216 3.802 3.960 0.097 0.000 0.216 193 G HA3 -0.216 3.802 3.960 0.097 0.000 0.216 193 G C 0.547 175.557 174.900 0.183 0.000 0.994 193 G CA 0.097 45.212 45.100 0.025 0.000 0.637 193 G HN 0.618 nan 8.290 nan 0.000 0.505 194 D N 0.966 121.439 120.400 0.122 0.000 2.333 194 D HA 0.164 4.862 4.640 0.097 0.000 0.208 194 D C 1.365 177.743 176.300 0.130 0.000 0.984 194 D CA 0.720 54.807 54.000 0.145 0.000 0.873 194 D CB 0.099 40.946 40.800 0.078 0.000 0.935 194 D HN 0.357 nan 8.370 nan 0.000 0.521 195 S N -0.405 115.355 115.700 0.101 0.000 2.571 195 S HA 0.188 4.716 4.470 0.097 0.000 0.298 195 S C 1.589 176.232 174.600 0.071 0.000 1.280 195 S CA 0.923 59.190 58.200 0.112 0.000 1.052 195 S CB 0.734 64.051 63.200 0.194 0.000 0.799 195 S HN 0.495 nan 8.310 nan 0.000 0.501 196 G N 2.110 110.963 108.800 0.087 0.000 2.267 196 G HA2 -0.224 3.794 3.960 0.097 0.000 0.257 196 G HA3 -0.224 3.794 3.960 0.097 0.000 0.257 196 G C 0.472 175.467 174.900 0.158 0.000 0.998 196 G CA 0.118 45.276 45.100 0.096 0.000 0.620 196 G HN 1.213 nan 8.290 nan 0.000 0.529 197 G N 1.295 110.197 108.800 0.170 0.000 2.554 197 G HA2 0.501 4.519 3.960 0.097 0.000 0.238 197 G HA3 0.501 4.519 3.960 0.097 0.000 0.238 197 G C -1.882 173.118 174.900 0.167 0.000 1.259 197 G CA 0.102 45.311 45.100 0.181 0.000 0.843 197 G HN 0.436 nan 8.290 nan 0.000 0.582 198 P HA 0.299 nan 4.420 nan 0.000 0.292 198 P C -0.407 176.929 177.300 0.060 0.000 1.283 198 P CA -0.579 62.599 63.100 0.129 0.000 0.835 198 P CB 1.822 33.627 31.700 0.175 0.000 1.017 199 L N 2.491 123.699 121.223 -0.024 0.000 2.313 199 L HA 0.191 4.589 4.340 0.097 0.000 0.282 199 L C 0.577 177.405 176.870 -0.070 0.000 1.092 199 L CA 0.060 54.818 54.840 -0.137 0.000 0.831 199 L CB 0.469 42.322 42.059 -0.343 0.000 1.159 199 L HN 0.369 nan 8.230 nan 0.000 0.442 200 S N 2.088 117.803 115.700 0.026 0.000 2.442 200 S HA 0.364 4.892 4.470 0.097 0.000 0.297 200 S C -0.178 174.555 174.600 0.222 0.000 1.131 200 S CA -0.532 57.760 58.200 0.154 0.000 1.092 200 S CB 1.646 65.115 63.200 0.449 0.000 0.998 200 S HN 0.584 nan 8.310 nan 0.000 0.478 201 S N 2.795 118.604 115.700 0.182 0.000 2.519 201 S HA 0.481 5.009 4.470 0.097 0.000 0.309 201 S C -0.500 174.289 174.600 0.315 0.000 1.100 201 S CA -0.650 57.699 58.200 0.249 0.000 1.059 201 S CB 0.557 63.865 63.200 0.179 0.000 1.008 201 S HN 0.460 nan 8.310 nan 0.000 0.478 202 V N 6.229 126.342 119.914 0.332 0.000 2.455 202 V HA 0.287 4.465 4.120 0.097 0.000 0.273 202 V C 0.726 176.971 176.094 0.251 0.000 1.045 202 V CA -0.045 62.421 62.300 0.276 0.000 0.976 202 V CB 0.862 32.839 31.823 0.256 0.000 0.993 202 V HN 0.867 nan 8.190 nan 0.000 0.475 203 E N 3.491 123.840 120.200 0.249 0.000 3.388 203 E HA 0.049 4.457 4.350 0.097 0.000 0.402 203 E C 1.413 178.084 176.600 0.119 0.000 0.387 203 E CA 0.783 57.278 56.400 0.159 0.000 2.276 203 E CB -0.314 29.402 29.700 0.027 0.000 2.207 203 E HN 0.912 nan 8.360 nan 0.000 0.469 204 D N -0.339 120.104 120.400 0.070 0.000 3.196 204 D HA -0.306 4.392 4.640 0.097 0.000 0.183 204 D C 1.070 177.422 176.300 0.086 0.000 1.289 204 D CA 2.647 56.693 54.000 0.076 0.000 0.886 204 D CB -1.265 39.591 40.800 0.095 0.000 0.882 204 D HN 0.651 nan 8.370 nan 0.000 0.408 205 G N -0.777 108.085 108.800 0.104 0.000 2.238 205 G HA2 -0.273 3.745 3.960 0.097 0.000 0.217 205 G HA3 -0.273 3.745 3.960 0.097 0.000 0.217 205 G C 0.280 175.235 174.900 0.092 0.000 0.996 205 G CA 0.140 45.291 45.100 0.085 0.000 0.632 205 G HN 0.758 nan 8.290 nan 0.000 0.503 206 R N -0.063 120.516 120.500 0.132 0.000 2.486 206 R HA 0.711 5.109 4.340 0.097 0.000 0.286 206 R C -0.236 176.131 176.300 0.112 0.000 0.999 206 R CA -0.753 55.379 56.100 0.054 0.000 0.993 206 R CB 1.126 31.391 30.300 -0.058 0.000 1.084 206 R HN 0.145 nan 8.270 nan 0.000 0.487 207 I N 2.184 122.699 120.570 -0.090 0.000 2.428 207 I HA 0.235 4.463 4.170 0.097 0.000 0.289 207 I C -0.526 175.410 176.117 -0.301 0.000 1.019 207 I CA 0.185 61.444 61.300 -0.068 0.000 1.351 207 I CB 0.363 38.267 38.000 -0.161 0.000 1.412 207 I HN 0.339 nan 8.210 nan 0.000 0.513 208 F N 3.158 123.025 119.950 -0.139 0.000 2.540 208 F HA 0.415 4.998 4.527 0.093 0.000 0.317 208 F C 0.321 176.061 175.800 -0.100 0.000 1.104 208 F CA -0.872 57.054 58.000 -0.123 0.000 0.913 208 F CB 1.484 40.468 39.000 -0.025 0.000 1.170 208 F HN 0.378 nan 8.300 nan 0.000 0.450 209 Q N 2.034 121.844 119.800 0.017 0.000 2.271 209 Q HA 0.455 4.853 4.340 0.097 0.000 0.273 209 Q C -0.030 175.977 176.000 0.013 0.000 1.051 209 Q CA 0.136 55.929 55.803 -0.017 0.000 0.901 209 Q CB 0.999 29.734 28.738 -0.005 0.000 1.174 209 Q HN 0.851 nan 8.270 nan 0.000 0.385 210 A N 3.626 126.315 122.820 -0.218 0.000 2.538 210 A HA 0.583 4.961 4.320 0.097 0.000 0.269 210 A C 0.240 177.615 177.584 -0.348 0.000 1.231 210 A CA 0.396 52.082 52.037 -0.585 0.000 0.948 210 A CB 0.398 18.473 19.000 -1.543 0.000 1.110 210 A HN 0.859 nan 8.150 nan 0.000 0.529 211 G N -1.464 107.251 108.800 -0.140 0.000 2.340 211 G HA2 0.448 4.466 3.960 0.097 0.000 0.300 211 G HA3 0.448 4.466 3.960 0.097 0.000 0.300 211 G C -1.642 173.304 174.900 0.077 0.000 1.488 211 G CA -0.231 44.846 45.100 -0.038 0.000 0.878 211 G HN 0.574 nan 8.290 nan 0.000 0.618 212 V N 0.453 120.481 119.914 0.190 0.000 2.495 212 V HA 0.575 4.753 4.120 0.097 0.000 0.298 212 V C 0.727 177.003 176.094 0.302 0.000 1.031 212 V CA -0.891 61.543 62.300 0.223 0.000 0.871 212 V CB 1.577 33.521 31.823 0.201 0.000 0.988 212 V HN 0.799 nan 8.190 nan 0.000 0.432 213 V N 3.484 123.564 119.914 0.276 0.000 2.673 213 V HA 0.187 4.366 4.120 0.097 0.000 0.303 213 V C 0.985 177.123 176.094 0.073 0.000 1.046 213 V CA 1.133 63.503 62.300 0.117 0.000 1.126 213 V CB 0.901 32.777 31.823 0.088 0.000 0.934 213 V HN 1.097 nan 8.190 nan 0.000 0.487 214 S N 3.774 119.417 115.700 -0.095 0.000 3.627 214 S HA 0.401 4.929 4.470 0.097 0.000 0.190 214 S C -0.179 174.374 174.600 -0.078 0.000 0.880 214 S CA 0.148 58.391 58.200 0.072 0.000 0.894 214 S CB 0.553 63.854 63.200 0.169 0.000 1.095 214 S HN 0.901 nan 8.310 nan 0.000 0.655 215 W N 0.272 121.315 121.300 -0.428 0.000 2.894 215 W HA 0.648 5.349 4.660 0.068 0.000 0.424 215 W C -0.533 175.756 176.519 -0.385 0.000 1.072 215 W CA -0.364 56.688 57.345 -0.488 0.000 1.194 215 W CB 0.300 29.289 29.460 -0.784 0.000 1.471 215 W HN 0.862 nan 8.180 nan 0.000 0.608 216 G N 0.875 109.599 108.800 -0.127 0.000 2.376 216 G HA2 0.300 4.318 3.960 0.097 0.000 0.302 216 G HA3 0.300 4.318 3.960 0.097 0.000 0.302 216 G C -2.049 172.866 174.900 0.026 0.000 1.586 216 G CA -0.423 44.481 45.100 -0.328 0.000 0.907 216 G HN 0.688 nan 8.290 nan 0.000 0.655 220 c N 0.698 119.226 118.600 -0.120 0.000 3.246 220 c HA 0.752 5.381 4.570 0.097 0.000 0.204 220 c C -0.129 173.974 174.090 0.023 0.000 1.879 220 c CA -0.345 56.001 56.329 0.030 0.000 1.318 220 c CB -1.244 41.387 42.510 0.200 0.000 2.288 220 c HN 0.610 nan 8.230 nan 0.000 0.530 221 Q N 0.059 119.847 119.800 -0.021 0.000 2.852 221 Q HA 0.160 4.559 4.340 0.097 0.000 0.250 221 Q C -0.953 175.041 176.000 -0.009 0.000 0.988 221 Q CA -0.646 55.143 55.803 -0.023 0.000 0.905 221 Q CB 1.383 30.087 28.738 -0.056 0.000 1.896 221 Q HN 0.550 nan 8.270 nan 0.000 0.464 222 R N 1.422 121.922 120.500 -0.000 0.000 2.489 222 R HA 0.054 4.452 4.340 0.097 0.000 0.287 222 R C -0.325 175.973 176.300 -0.002 0.000 1.053 222 R CA 0.848 56.953 56.100 0.008 0.000 1.036 222 R CB 0.114 30.418 30.300 0.006 0.000 0.966 222 R HN 0.750 nan 8.270 nan 0.000 0.432 223 N N 1.764 120.466 118.700 0.002 0.000 2.800 223 N HA -0.145 4.653 4.740 0.097 0.000 0.250 223 N C -1.340 174.157 175.510 -0.022 0.000 1.078 223 N CA 1.391 54.437 53.050 -0.006 0.000 0.804 223 N CB -0.413 38.072 38.487 -0.003 0.000 1.135 223 N HN 0.605 nan 8.380 nan 0.000 0.565 224 K N -0.869 119.510 120.400 -0.035 0.000 3.350 224 K HA 0.253 4.631 4.320 0.097 0.000 0.181 224 K C -2.664 173.876 176.600 -0.099 0.000 1.064 224 K CA -1.044 55.203 56.287 -0.066 0.000 0.839 224 K CB 1.302 33.762 32.500 -0.066 0.000 0.819 224 K HN 0.181 nan 8.250 nan 0.000 0.523 225 P HA -0.015 nan 4.420 nan 0.000 0.269 225 P C 0.515 177.700 177.300 -0.191 0.000 1.215 225 P CA 0.100 63.129 63.100 -0.117 0.000 0.780 225 P CB 0.751 32.394 31.700 -0.096 0.000 0.898 226 G N 0.931 109.627 108.800 -0.174 0.000 2.484 226 G HA2 0.311 4.329 3.960 0.097 0.000 0.235 226 G HA3 0.311 4.329 3.960 0.097 0.000 0.235 226 G C -0.394 174.233 174.900 -0.454 0.000 1.282 226 G CA -0.363 44.511 45.100 -0.378 0.000 0.857 226 G HN 0.373 nan 8.290 nan 0.000 0.571 227 V N 2.824 122.226 119.914 -0.854 0.000 2.384 227 V HA 0.475 4.654 4.120 0.097 0.000 0.287 227 V C -0.777 174.898 176.094 -0.698 0.000 1.020 227 V CA -0.581 61.266 62.300 -0.756 0.000 0.850 227 V CB 0.446 31.429 31.823 -1.399 0.000 0.987 227 V HN 0.629 nan 8.190 nan 0.000 0.436 228 Y N 1.018 121.180 120.300 -0.229 0.000 2.662 228 Y HA 0.609 5.212 4.550 0.088 0.000 0.335 228 Y C 0.626 176.524 175.900 -0.004 0.000 1.066 228 Y CA -1.407 56.637 58.100 -0.093 0.000 1.116 228 Y CB 1.321 39.727 38.460 -0.091 0.000 1.308 228 Y HN 0.423 nan 8.280 nan 0.000 0.502 229 T N 2.503 117.204 114.554 0.244 0.000 2.743 229 T HA 0.359 4.767 4.350 0.097 0.000 0.293 229 T C 0.044 174.853 174.700 0.181 0.000 0.945 229 T CA -0.814 61.419 62.100 0.221 0.000 1.030 229 T CB 0.044 69.070 68.868 0.263 0.000 0.912 229 T HN 0.320 nan 8.240 nan 0.000 0.483 230 R N 2.392 122.963 120.500 0.119 0.000 2.640 230 R HA 0.082 4.480 4.340 0.097 0.000 0.270 230 R C 0.870 177.246 176.300 0.128 0.000 1.024 230 R CA -0.534 55.607 56.100 0.069 0.000 1.085 230 R CB 0.325 30.621 30.300 -0.007 0.000 0.963 230 R HN 0.400 nan 8.270 nan 0.000 0.426 231 L N 4.683 125.996 121.223 0.150 0.000 2.416 231 L HA 0.092 4.490 4.340 0.097 0.000 0.216 231 L C -1.111 175.873 176.870 0.190 0.000 1.098 231 L CA 0.497 55.467 54.840 0.216 0.000 0.840 231 L CB -1.178 41.001 42.059 0.201 0.000 0.981 231 L HN 0.442 nan 8.230 nan 0.000 0.462 232 P HA -0.114 nan 4.420 nan 0.000 0.213 232 P C 1.964 179.246 177.300 -0.030 0.000 1.170 232 P CA 1.069 64.219 63.100 0.083 0.000 0.889 232 P CB 0.047 31.790 31.700 0.072 0.000 0.782 233 L N -2.558 118.534 121.223 -0.218 0.000 2.369 233 L HA -0.183 4.215 4.340 0.097 0.000 0.220 233 L C 1.259 177.843 176.870 -0.476 0.000 1.119 233 L CA 1.336 55.908 54.840 -0.446 0.000 0.780 233 L CB -0.910 40.677 42.059 -0.787 0.000 0.906 233 L HN -0.010 nan 8.230 nan 0.000 0.442 234 F N -1.316 118.716 119.950 0.136 0.000 2.661 234 F HA 0.184 4.768 4.527 0.096 0.000 0.306 234 F C 2.114 178.089 175.800 0.291 0.000 1.094 234 F CA -0.556 57.601 58.000 0.262 0.000 1.254 234 F CB -0.211 38.964 39.000 0.291 0.000 1.040 234 F HN -0.166 nan 8.300 nan 0.000 0.562 235 R N 1.406 122.081 120.500 0.292 0.000 2.082 235 R HA -0.159 4.240 4.340 0.097 0.000 0.234 235 R C 1.712 178.120 176.300 0.180 0.000 1.136 235 R CA 2.294 58.516 56.100 0.204 0.000 0.935 235 R CB -0.800 29.579 30.300 0.131 0.000 0.842 235 R HN 0.088 nan 8.270 nan 0.000 0.430 236 D N -1.090 119.415 120.400 0.175 0.000 2.182 236 D HA -0.192 4.506 4.640 0.097 0.000 0.201 236 D C 1.562 177.977 176.300 0.192 0.000 0.986 236 D CA 1.186 55.272 54.000 0.143 0.000 0.847 236 D CB -0.343 40.534 40.800 0.127 0.000 0.942 236 D HN 0.392 nan 8.370 nan 0.000 0.467 237 W N 1.711 123.097 121.300 0.144 0.000 2.388 237 W HA -0.055 4.657 4.660 0.087 0.000 0.294 237 W C 1.981 178.530 176.519 0.049 0.000 1.212 237 W CA 0.740 58.176 57.345 0.151 0.000 1.271 237 W CB -0.380 29.277 29.460 0.329 0.000 1.126 237 W HN -0.141 nan 8.180 nan 0.000 0.535 238 I N 0.784 121.349 120.570 -0.008 0.000 2.110 238 I HA -0.312 3.916 4.170 0.097 0.000 0.236 238 I C 2.490 178.404 176.117 -0.337 0.000 1.068 238 I CA 1.842 62.965 61.300 -0.296 0.000 1.333 238 I CB -0.876 37.081 38.000 -0.071 0.000 1.054 238 I HN -0.169 nan 8.210 nan 0.000 0.402 239 K N 1.629 121.935 120.400 -0.157 0.000 2.059 239 K HA -0.260 4.118 4.320 0.097 0.000 0.212 239 K C 1.865 178.354 176.600 -0.185 0.000 1.050 239 K CA 1.928 58.129 56.287 -0.143 0.000 0.927 239 K CB -0.304 32.166 32.500 -0.050 0.000 0.714 239 K HN 0.325 nan 8.250 nan 0.000 0.447 240 E N -0.544 119.560 120.200 -0.160 0.000 2.265 240 E HA -0.131 4.277 4.350 0.097 0.000 0.196 240 E C 1.500 177.936 176.600 -0.273 0.000 0.996 240 E CA 0.958 57.265 56.400 -0.156 0.000 0.832 240 E CB -0.019 29.647 29.700 -0.056 0.000 0.756 240 E HN 0.443 nan 8.360 nan 0.000 0.491 241 N N -0.529 117.881 118.700 -0.484 0.000 2.638 241 N HA -0.060 4.738 4.740 0.097 0.000 0.220 241 N C 2.109 177.248 175.510 -0.618 0.000 1.031 241 N CA 1.226 53.942 53.050 -0.556 0.000 1.062 241 N CB -0.070 37.905 38.487 -0.854 0.000 1.406 241 N HN 0.084 nan 8.380 nan 0.000 0.495 242 T N -1.264 112.695 114.554 -0.992 0.000 2.622 242 T HA -0.029 4.379 4.350 0.097 0.000 0.266 242 T C 1.580 175.906 174.700 -0.623 0.000 1.047 242 T CA 2.161 63.388 62.100 -1.454 0.000 1.159 242 T CB -0.544 67.217 68.868 -1.845 0.000 0.863 242 T HN 0.465 nan 8.240 nan 0.000 0.422 243 G N -0.072 108.465 108.800 -0.439 0.000 2.192 243 G HA2 -0.092 3.926 3.960 0.097 0.000 0.193 243 G HA3 -0.092 3.926 3.960 0.097 0.000 0.193 243 G C 0.110 174.911 174.900 -0.164 0.000 0.999 243 G CA -0.049 44.923 45.100 -0.213 0.000 0.659 243 G HN 0.748 nan 8.290 nan 0.000 0.503 244 V N 0.000 119.773 119.914 -0.235 0.000 2.409 244 V HA 0.000 4.178 4.120 0.097 0.000 0.244 244 V CA 0.000 62.223 62.300 -0.129 0.000 1.235 244 V CB 0.000 31.749 31.823 -0.123 0.000 1.184 244 V HN 0.000 nan 8.190 nan 0.000 0.556