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 2zec_1_D DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEAPRS KWPWQVSLRV HGPYWMHFcG GSLIHPQWVL TAAHcVGPDV DATA SEQUENCE KDLAALRVQL REQHLYYQDQ LLPVSRIIVH PQFYTAQIGA DIALLELEEP DATA SEQUENCE VKVSSHVHTV TLPPASETFP PGMPcWVTGW GDVDNDERLP PPFPLKQVKV DATA SEQUENCE PIMENHIcDA KYHLGAYTGD DVRIVRDDML cAGNTRRDSc QGDSGGPLVc DATA SEQUENCE KVNGTWLQAG VVSWGEGcAQ PNRPGIYTRV TYYLDWIHHY VPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.126 176.117 0.015 0.000 1.063 16 I CA 0.000 61.302 61.300 0.004 0.000 1.566 16 I CB 0.000 37.981 38.000 -0.032 0.000 1.214 17 V N 5.505 125.425 119.914 0.011 0.000 2.406 17 V HA 0.821 4.941 4.120 -0.000 0.000 0.272 17 V C 0.930 177.028 176.094 0.006 0.000 1.043 17 V CA 0.874 63.181 62.300 0.012 0.000 0.915 17 V CB 0.632 32.460 31.823 0.008 0.000 0.988 17 V HN 1.166 nan 8.190 nan 0.000 0.466 18 G N 3.888 112.695 108.800 0.012 0.000 2.615 18 G HA2 0.383 4.343 3.960 -0.000 0.000 0.218 18 G HA3 0.383 4.343 3.960 -0.000 0.000 0.218 18 G C 0.455 175.368 174.900 0.020 0.000 1.339 18 G CA -0.366 44.741 45.100 0.011 0.000 0.884 18 G HN 2.253 nan 8.290 nan 0.000 0.559 19 G N -1.136 107.681 108.800 0.028 0.000 2.569 19 G HA2 0.403 4.363 3.960 -0.000 0.000 0.259 19 G HA3 0.403 4.363 3.960 -0.000 0.000 0.259 19 G C 0.041 174.979 174.900 0.063 0.000 1.263 19 G CA 1.617 46.752 45.100 0.058 0.000 0.928 19 G HN 2.642 nan 8.290 nan 0.000 0.572 20 Q N -1.146 118.700 119.800 0.077 0.000 2.590 20 Q HA 0.660 5.000 4.340 -0.000 0.000 0.295 20 Q C -0.337 175.689 176.000 0.044 0.000 0.973 20 Q CA -0.398 55.441 55.803 0.060 0.000 0.768 20 Q CB 1.582 30.363 28.738 0.073 0.000 1.479 20 Q HN 0.946 nan 8.270 nan 0.000 0.419 21 E N 0.635 120.850 120.200 0.025 0.000 2.414 21 E HA 0.316 4.666 4.350 -0.000 0.000 0.263 21 E C -0.745 175.850 176.600 -0.008 0.000 1.000 21 E CA 0.072 56.471 56.400 -0.003 0.000 0.914 21 E CB 0.711 30.410 29.700 -0.000 0.000 0.948 21 E HN 0.594 nan 8.360 nan 0.000 0.444 22 A N 5.494 128.296 122.820 -0.030 0.000 2.425 22 A HA 0.336 4.655 4.320 -0.000 0.000 0.249 22 A C -2.240 175.273 177.584 -0.118 0.000 1.084 22 A CA -1.334 50.696 52.037 -0.011 0.000 0.781 22 A CB 0.117 19.166 19.000 0.081 0.000 1.019 22 A HN 0.572 nan 8.150 nan 0.000 0.490 23 P HA 0.118 nan 4.420 nan 0.000 0.269 23 P C 0.492 177.610 177.300 -0.303 0.000 1.209 23 P CA -0.127 62.838 63.100 -0.224 0.000 0.776 23 P CB 0.438 31.979 31.700 -0.265 0.000 0.876 24 R N 1.001 121.331 120.500 -0.282 0.000 2.241 24 R HA -0.086 4.254 4.340 -0.000 0.000 0.224 24 R C 1.735 177.684 176.300 -0.584 0.000 1.101 24 R CA 1.723 57.592 56.100 -0.384 0.000 0.995 24 R CB -0.448 29.668 30.300 -0.308 0.000 0.870 24 R HN 0.591 nan 8.270 nan 0.000 0.463 25 S N -0.217 115.204 115.700 -0.465 0.000 2.501 25 S HA 0.099 4.569 4.470 -0.000 0.000 0.220 25 S C 0.631 174.900 174.600 -0.551 0.000 0.997 25 S CA -0.017 57.926 58.200 -0.429 0.000 0.919 25 S CB 0.292 63.346 63.200 -0.244 0.000 0.778 25 S HN -0.053 nan 8.310 nan 0.000 0.523 26 K N 1.183 121.129 120.400 -0.756 0.000 2.154 26 K HA 0.152 4.472 4.320 -0.000 0.000 0.264 26 K C -0.421 175.446 176.600 -1.221 0.000 1.008 26 K CA -0.419 55.078 56.287 -1.317 0.000 0.937 26 K CB 0.014 31.345 32.500 -1.947 0.000 1.002 26 K HN 0.604 nan 8.250 nan 0.000 0.469 27 W N 0.448 121.137 121.300 -1.019 0.000 5.820 27 W HA -0.117 4.543 4.660 -0.000 0.000 0.415 27 W C -1.516 174.223 176.519 -1.299 0.000 1.627 27 W CA -0.525 55.922 57.345 -1.497 0.000 0.991 27 W CB -1.870 27.040 29.460 -0.917 0.000 2.842 27 W HN 0.534 nan 8.180 nan 0.000 1.416 28 P HA -0.148 nan 4.420 nan 0.000 0.239 28 P C 1.045 178.172 177.300 -0.288 0.000 1.184 28 P CA 1.917 64.680 63.100 -0.563 0.000 0.760 28 P CB -0.239 31.090 31.700 -0.619 0.000 0.884 29 W N -0.732 120.585 121.300 0.028 0.000 3.114 29 W HA 0.379 5.039 4.660 -0.000 0.000 0.279 29 W C 0.645 177.200 176.519 0.060 0.000 1.277 29 W CA -0.536 56.844 57.345 0.058 0.000 1.630 29 W CB -1.401 28.111 29.460 0.086 0.000 1.087 29 W HN -0.168 nan 8.180 nan 0.000 0.637 30 Q N 3.090 122.927 119.800 0.062 0.000 2.311 30 Q HA 0.308 4.648 4.340 -0.000 0.000 0.272 30 Q C -0.131 175.987 176.000 0.197 0.000 1.012 30 Q CA -0.023 55.851 55.803 0.119 0.000 0.891 30 Q CB 1.042 29.721 28.738 -0.099 0.000 1.201 30 Q HN 0.265 nan 8.270 nan 0.000 0.391 31 V N 0.633 120.693 119.914 0.243 0.000 3.113 31 V HA 0.870 4.990 4.120 -0.000 0.000 0.316 31 V C -0.719 175.564 176.094 0.315 0.000 1.125 31 V CA -0.714 61.728 62.300 0.238 0.000 1.026 31 V CB 2.069 33.974 31.823 0.136 0.000 1.080 31 V HN 0.716 nan 8.190 nan 0.000 0.444 32 S N 1.473 117.260 115.700 0.145 0.000 2.502 32 S HA 0.727 5.197 4.470 -0.000 0.000 0.304 32 S C -0.843 173.706 174.600 -0.085 0.000 1.097 32 S CA -0.736 57.501 58.200 0.062 0.000 1.045 32 S CB 0.775 63.827 63.200 -0.247 0.000 1.019 32 S HN 0.789 nan 8.310 nan 0.000 0.481 33 L N 5.263 126.316 121.223 -0.285 0.000 2.289 33 L HA 0.645 4.985 4.340 -0.000 0.000 0.285 33 L C 0.231 176.881 176.870 -0.367 0.000 1.049 33 L CA -0.878 53.705 54.840 -0.428 0.000 0.804 33 L CB 0.880 42.430 42.059 -0.849 0.000 1.195 33 L HN 0.503 nan 8.230 nan 0.000 0.428 34 R N 2.458 123.012 120.500 0.090 0.000 2.670 34 R HA 0.638 4.978 4.340 -0.000 0.000 0.289 34 R C -1.027 175.666 176.300 0.654 0.000 0.965 34 R CA -0.796 55.527 56.100 0.372 0.000 0.899 34 R CB 2.636 33.145 30.300 0.348 0.000 1.173 34 R HN 0.370 nan 8.270 nan 0.000 0.456 35 V N 2.662 122.885 119.914 0.516 0.000 2.628 35 V HA 0.283 4.403 4.120 -0.000 0.000 0.306 35 V C -0.170 175.877 176.094 -0.078 0.000 1.045 35 V CA -0.752 61.684 62.300 0.228 0.000 0.905 35 V CB 1.652 33.383 31.823 -0.154 0.000 0.997 35 V HN 0.735 nan 8.190 nan 0.000 0.436 36 H N 4.554 123.358 119.070 -0.443 0.000 2.964 36 H HA 0.505 5.061 4.556 -0.000 0.000 0.328 36 H C 0.198 175.156 175.328 -0.617 0.000 1.030 36 H CA 1.280 56.702 56.048 -1.043 0.000 1.445 36 H CB 1.176 30.433 29.762 -0.843 0.000 1.449 36 H HN 1.008 nan 8.280 nan 0.000 0.581 37 G N 4.191 112.404 108.800 -0.979 0.000 2.529 37 G HA2 0.052 4.012 3.960 -0.000 0.000 0.238 37 G HA3 0.052 4.012 3.960 -0.000 0.000 0.238 37 G C -1.809 172.760 174.900 -0.553 0.000 1.207 37 G CA -0.447 44.303 45.100 -0.585 0.000 0.928 37 G HN 0.414 nan 8.290 nan 0.000 0.495 38 P HA 0.092 nan 4.420 nan 0.000 0.216 38 P C -0.086 177.144 177.300 -0.116 0.000 1.150 38 P CA 1.650 64.656 63.100 -0.156 0.000 0.843 38 P CB -0.175 31.526 31.700 0.000 0.000 0.787 39 Y N -5.678 114.418 120.300 -0.340 0.000 2.644 39 Y HA 0.575 5.125 4.550 -0.000 0.000 0.338 39 Y C -1.259 174.444 175.900 -0.329 0.000 1.119 39 Y CA -2.629 55.281 58.100 -0.316 0.000 1.060 39 Y CB -0.114 38.195 38.460 -0.252 0.000 1.294 39 Y HN -0.265 nan 8.280 nan 0.000 0.472 40 W N 3.506 124.764 121.300 -0.070 0.000 2.351 40 W HA 0.377 5.037 4.660 -0.000 0.000 0.421 40 W C 0.064 176.562 176.519 -0.034 0.000 1.000 40 W CA -0.195 57.111 57.345 -0.066 0.000 1.610 40 W CB 0.467 29.955 29.460 0.047 0.000 1.700 40 W HN 0.397 nan 8.180 nan 0.000 0.351 41 M N 2.982 122.472 119.600 -0.184 0.000 2.216 41 M HA 0.148 4.628 4.480 -0.000 0.000 0.356 41 M C 0.321 176.758 176.300 0.228 0.000 1.205 41 M CA -0.696 54.511 55.300 -0.156 0.000 1.122 41 M CB 0.543 32.761 32.600 -0.637 0.000 1.571 41 M HN 0.358 nan 8.290 nan 0.000 0.464 42 H N 4.672 123.882 119.070 0.233 0.000 3.004 42 H HA 0.082 4.638 4.556 -0.000 0.000 0.316 42 H C -0.252 175.154 175.328 0.131 0.000 1.014 42 H CA 0.865 56.938 56.048 0.042 0.000 1.454 42 H CB 0.332 29.983 29.762 -0.184 0.000 1.472 42 H HN 0.614 nan 8.280 nan 0.000 0.571 43 F N 1.145 120.795 119.950 -0.499 0.000 2.834 43 F HA 0.430 4.957 4.527 -0.000 0.000 0.332 43 F C -0.423 175.139 175.800 -0.397 0.000 1.056 43 F CA -0.707 57.104 58.000 -0.314 0.000 1.178 43 F CB 0.085 38.999 39.000 -0.144 0.000 1.037 43 F HN 0.440 nan 8.300 nan 0.000 0.580 44 c N 0.678 118.520 118.600 -1.264 0.000 3.285 44 c HA 0.751 5.321 4.570 -0.000 0.000 0.325 44 c C 0.613 174.412 174.090 -0.484 0.000 1.304 44 c CA -0.630 55.282 56.329 -0.695 0.000 1.319 44 c CB 1.144 43.304 42.510 -0.583 0.000 1.640 44 c HN 0.699 nan 8.230 nan 0.000 0.477 45 G N 0.044 108.810 108.800 -0.057 0.000 2.531 45 G HA2 0.801 4.761 3.960 -0.000 0.000 0.313 45 G HA3 0.801 4.761 3.960 -0.000 0.000 0.313 45 G C -0.222 174.687 174.900 0.016 0.000 1.238 45 G CA 0.246 45.419 45.100 0.122 0.000 0.994 45 G HN 1.401 nan 8.290 nan 0.000 0.493 46 G N -1.532 107.319 108.800 0.085 0.000 2.600 46 G HA2 0.644 4.604 3.960 -0.000 0.000 0.293 46 G HA3 0.644 4.604 3.960 -0.000 0.000 0.293 46 G C -0.928 174.054 174.900 0.136 0.000 1.408 46 G CA 0.284 45.428 45.100 0.073 0.000 0.782 46 G HN 1.470 nan 8.290 nan 0.000 0.482 47 S N -1.082 114.704 115.700 0.143 0.000 2.536 47 S HA 0.664 5.134 4.470 -0.000 0.000 0.287 47 S C -1.095 173.625 174.600 0.200 0.000 1.101 47 S CA -0.689 57.633 58.200 0.203 0.000 0.950 47 S CB 1.964 65.254 63.200 0.151 0.000 1.056 47 S HN 1.074 nan 8.310 nan 0.000 0.481 48 L N 3.618 124.993 121.223 0.253 0.000 2.283 48 L HA 0.497 4.837 4.340 -0.000 0.000 0.287 48 L C 0.560 177.568 176.870 0.230 0.000 1.073 48 L CA -0.259 54.723 54.840 0.237 0.000 0.822 48 L CB 0.179 42.377 42.059 0.232 0.000 1.186 48 L HN 0.857 nan 8.230 nan 0.000 0.436 49 I N 1.246 121.954 120.570 0.230 0.000 4.057 49 I HA 0.327 4.497 4.170 -0.000 0.000 0.334 49 I C 0.197 176.486 176.117 0.286 0.000 1.308 49 I CA -0.091 61.332 61.300 0.205 0.000 1.125 49 I CB -0.008 38.093 38.000 0.167 0.000 1.034 49 I HN 0.537 nan 8.210 nan 0.000 0.401 50 H N 1.094 120.299 119.070 0.224 0.000 3.046 50 H HA 0.300 4.856 4.556 -0.000 0.000 0.363 50 H C -2.653 172.808 175.328 0.223 0.000 1.203 50 H CA -1.147 55.047 56.048 0.243 0.000 1.169 50 H CB 2.555 32.524 29.762 0.345 0.000 1.851 50 H HN -0.304 nan 8.280 nan 0.000 0.546 51 P HA -0.127 nan 4.420 nan 0.000 0.218 51 P C 0.797 178.172 177.300 0.124 0.000 1.146 51 P CA 1.432 64.506 63.100 -0.043 0.000 0.813 51 P CB 0.282 31.883 31.700 -0.165 0.000 0.778 52 Q N -2.938 117.107 119.800 0.410 0.000 2.194 52 Q HA 0.117 4.457 4.340 -0.000 0.000 0.214 52 Q C -0.860 175.059 176.000 -0.135 0.000 0.838 52 Q CA -0.205 55.674 55.803 0.126 0.000 0.972 52 Q CB 0.350 29.113 28.738 0.042 0.000 1.131 52 Q HN 0.132 nan 8.270 nan 0.000 0.498 53 W N -0.179 121.263 121.300 0.236 0.000 2.839 53 W HA 0.534 5.194 4.660 0.000 0.000 0.334 53 W C -1.056 175.531 176.519 0.113 0.000 1.064 53 W CA -0.704 56.714 57.345 0.121 0.000 1.236 53 W CB 1.568 31.066 29.460 0.064 0.000 1.405 53 W HN -0.329 nan 8.180 nan 0.000 0.478 54 V N 4.713 124.807 119.914 0.300 0.000 2.459 54 V HA 0.413 4.533 4.120 -0.000 0.000 0.295 54 V C -0.676 175.542 176.094 0.207 0.000 1.029 54 V CA -1.029 61.397 62.300 0.210 0.000 0.874 54 V CB 1.445 33.342 31.823 0.122 0.000 0.985 54 V HN 0.378 nan 8.190 nan 0.000 0.438 55 L N 5.088 126.413 121.223 0.169 0.000 2.289 55 L HA 0.812 5.152 4.340 -0.000 0.000 0.285 55 L C 0.031 176.953 176.870 0.087 0.000 1.049 55 L CA 1.108 56.031 54.840 0.138 0.000 0.804 55 L CB 1.654 43.788 42.059 0.125 0.000 1.195 55 L HN 0.846 nan 8.230 nan 0.000 0.428 56 T N 3.023 117.609 114.554 0.054 0.000 2.647 56 T HA 0.827 5.177 4.350 -0.000 0.000 0.295 56 T C -1.305 173.351 174.700 -0.074 0.000 1.126 56 T CA -0.057 62.035 62.100 -0.013 0.000 1.040 56 T CB 1.107 69.951 68.868 -0.039 0.000 1.472 56 T HN 0.852 nan 8.240 nan 0.000 0.500 57 A N 0.404 123.124 122.820 -0.167 0.000 2.306 57 A HA 0.758 5.078 4.320 -0.000 0.000 0.314 57 A C 1.423 178.763 177.584 -0.407 0.000 1.164 57 A CA 0.213 52.080 52.037 -0.284 0.000 0.822 57 A CB 0.493 19.282 19.000 -0.351 0.000 1.130 57 A HN 1.170 nan 8.150 nan 0.000 0.496 58 A N 1.077 123.553 122.820 -0.573 0.000 1.902 58 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 58 A C 1.809 178.921 177.584 -0.787 0.000 1.181 58 A CA 1.852 53.397 52.037 -0.822 0.000 0.623 58 A CB -1.104 17.000 19.000 -1.494 0.000 0.818 58 A HN 1.109 nan 8.150 nan 0.000 0.443 59 H N -1.752 116.895 119.070 -0.704 0.000 2.521 59 H HA -0.078 4.478 4.556 -0.000 0.000 0.286 59 H C 1.815 177.132 175.328 -0.018 0.000 1.034 59 H CA 1.330 57.297 56.048 -0.135 0.000 1.278 59 H CB -0.695 29.128 29.762 0.102 0.000 1.386 59 H HN 0.426 nan 8.280 nan 0.000 0.567 60 c N 1.299 119.650 118.600 -0.415 0.000 2.446 60 c HA -0.002 4.568 4.570 -0.000 0.000 0.279 60 c C 2.253 176.412 174.090 0.116 0.000 1.366 60 c CA 0.873 57.150 56.329 -0.086 0.000 1.763 60 c CB -0.436 41.991 42.510 -0.138 0.000 1.929 60 c HN 0.697 nan 8.230 nan 0.000 0.509 61 V N -2.281 117.640 119.914 0.011 0.000 3.017 61 V HA 0.726 4.846 4.120 -0.000 0.000 0.354 61 V C 0.270 176.384 176.094 0.034 0.000 1.389 61 V CA 0.446 62.772 62.300 0.044 0.000 1.163 61 V CB -0.389 31.471 31.823 0.063 0.000 1.178 61 V HN 0.372 nan 8.190 nan 0.000 0.547 62 G N 0.554 109.391 108.800 0.063 0.000 2.489 62 G HA2 0.504 4.464 3.960 -0.000 0.000 0.305 62 G HA3 0.504 4.464 3.960 -0.000 0.000 0.305 62 G C -2.774 172.280 174.900 0.257 0.000 1.311 62 G CA 0.145 45.334 45.100 0.149 0.000 0.813 62 G HN -0.076 nan 8.290 nan 0.000 0.480 63 P HA 0.102 nan 4.420 nan 0.000 0.231 63 P C -0.099 177.286 177.300 0.143 0.000 1.168 63 P CA 0.458 63.701 63.100 0.238 0.000 0.779 63 P CB -0.140 31.610 31.700 0.083 0.000 0.844 64 D N 0.953 121.405 120.400 0.087 0.000 2.424 64 D HA 0.031 4.671 4.640 -0.000 0.000 0.244 64 D C 0.147 176.479 176.300 0.053 0.000 1.134 64 D CA -0.341 53.694 54.000 0.060 0.000 0.881 64 D CB 1.345 42.161 40.800 0.027 0.000 1.191 64 D HN -0.138 nan 8.370 nan 0.000 0.445 65 V N 2.430 122.373 119.914 0.049 0.000 2.572 65 V HA 0.069 4.189 4.120 -0.000 0.000 0.291 65 V C 0.841 176.947 176.094 0.020 0.000 1.039 65 V CA 0.061 62.386 62.300 0.042 0.000 1.055 65 V CB 0.269 32.117 31.823 0.042 0.000 0.969 65 V HN 0.470 nan 8.190 nan 0.000 0.482 66 K N 2.309 122.719 120.400 0.017 0.000 2.258 66 K HA 0.461 4.781 4.320 -0.000 0.000 0.236 66 K C -0.752 175.851 176.600 0.005 0.000 1.008 66 K CA -0.892 55.394 56.287 -0.002 0.000 0.869 66 K CB 1.179 33.668 32.500 -0.018 0.000 1.171 66 K HN 0.710 nan 8.250 nan 0.000 0.447 67 D N 1.214 121.611 120.400 -0.005 0.000 2.249 67 D HA 0.095 4.735 4.640 -0.000 0.000 0.246 67 D C 0.837 177.147 176.300 0.018 0.000 1.114 67 D CA -0.109 53.891 54.000 0.001 0.000 0.854 67 D CB 0.866 41.656 40.800 -0.016 0.000 1.132 67 D HN 0.428 nan 8.370 nan 0.000 0.461 68 L N 3.055 124.292 121.223 0.022 0.000 2.261 68 L HA -0.143 4.197 4.340 -0.000 0.000 0.216 68 L C 2.183 179.085 176.870 0.053 0.000 1.114 68 L CA 1.139 55.999 54.840 0.034 0.000 0.777 68 L CB -0.432 41.638 42.059 0.018 0.000 0.910 68 L HN 0.510 nan 8.230 nan 0.000 0.440 69 A N 0.122 122.968 122.820 0.043 0.000 1.968 69 A HA 0.016 4.336 4.320 -0.000 0.000 0.217 69 A C 2.295 179.975 177.584 0.160 0.000 1.169 69 A CA 1.241 53.318 52.037 0.067 0.000 0.638 69 A CB -0.387 18.618 19.000 0.008 0.000 0.812 69 A HN 0.350 nan 8.150 nan 0.000 0.446 70 A N -1.376 121.508 122.820 0.106 0.000 2.261 70 A HA 0.466 4.786 4.320 -0.000 0.000 0.208 70 A C 0.414 178.223 177.584 0.375 0.000 1.223 70 A CA 0.188 52.320 52.037 0.158 0.000 0.833 70 A CB -0.542 18.457 19.000 -0.000 0.000 0.830 70 A HN 0.553 nan 8.150 nan 0.000 0.483 71 L N -0.136 121.304 121.223 0.362 0.000 2.365 71 L HA 0.724 5.064 4.340 -0.000 0.000 0.273 71 L C -0.715 176.260 176.870 0.175 0.000 1.000 71 L CA -0.457 54.581 54.840 0.330 0.000 0.819 71 L CB 1.492 43.667 42.059 0.193 0.000 1.284 71 L HN 0.136 nan 8.230 nan 0.000 0.418 72 R N 3.091 123.643 120.500 0.087 0.000 2.799 72 R HA 0.741 5.081 4.340 -0.000 0.000 0.270 72 R C -1.681 174.572 176.300 -0.079 0.000 1.010 72 R CA -0.835 55.158 56.100 -0.178 0.000 0.916 72 R CB 2.172 32.086 30.300 -0.644 0.000 1.228 72 R HN 0.451 nan 8.270 nan 0.000 0.469 73 V N 1.739 121.586 119.914 -0.111 0.000 2.555 73 V HA 0.334 4.454 4.120 -0.000 0.000 0.302 73 V C -0.540 175.503 176.094 -0.085 0.000 1.038 73 V CA -0.731 61.526 62.300 -0.072 0.000 0.887 73 V CB 1.897 33.694 31.823 -0.044 0.000 0.991 73 V HN 0.591 nan 8.190 nan 0.000 0.434 74 Q N 3.841 123.599 119.800 -0.069 0.000 2.331 74 Q HA 0.630 4.970 4.340 -0.000 0.000 0.267 74 Q C -1.210 174.779 176.000 -0.019 0.000 1.006 74 Q CA -0.269 55.492 55.803 -0.071 0.000 0.818 74 Q CB 1.642 30.307 28.738 -0.120 0.000 1.276 74 Q HN 0.685 nan 8.270 nan 0.000 0.450 75 L N 1.988 123.213 121.223 0.002 0.000 2.479 75 L HA 0.469 4.809 4.340 -0.000 0.000 0.249 75 L C 0.829 177.744 176.870 0.075 0.000 1.178 75 L CA -0.953 53.915 54.840 0.046 0.000 0.811 75 L CB 0.364 42.443 42.059 0.032 0.000 1.187 75 L HN 0.639 nan 8.230 nan 0.000 0.480 76 R N 1.332 121.888 120.500 0.093 0.000 2.500 76 R HA -0.041 4.299 4.340 -0.000 0.000 0.281 76 R C -0.809 175.564 176.300 0.122 0.000 0.953 76 R CA 0.786 56.962 56.100 0.126 0.000 1.108 76 R CB 0.136 30.438 30.300 0.003 0.000 0.901 76 R HN 0.576 nan 8.270 nan 0.000 0.410 77 E N 2.557 122.893 120.200 0.226 0.000 2.292 77 E HA 0.002 4.352 4.350 -0.000 0.000 0.272 77 E C -0.253 176.478 176.600 0.219 0.000 0.881 77 E CA -0.650 55.850 56.400 0.166 0.000 0.754 77 E CB 2.012 31.754 29.700 0.070 0.000 1.201 77 E HN 0.469 nan 8.360 nan 0.000 0.425 78 Q N 0.974 120.817 119.800 0.072 0.000 2.119 78 Q HA -0.056 4.284 4.340 -0.000 0.000 0.201 78 Q C -0.387 175.487 176.000 -0.209 0.000 0.972 78 Q CA 1.814 57.549 55.803 -0.113 0.000 0.847 78 Q CB 0.163 28.778 28.738 -0.205 0.000 0.903 78 Q HN 0.461 nan 8.270 nan 0.000 0.433 79 H N -0.906 118.314 119.070 0.251 0.000 2.823 79 H HA 0.363 4.919 4.556 -0.000 0.000 0.332 79 H C -0.967 174.514 175.328 0.255 0.000 0.980 79 H CA -0.691 55.554 56.048 0.329 0.000 1.286 79 H CB 1.070 31.004 29.762 0.286 0.000 1.541 79 H HN 0.060 nan 8.280 nan 0.000 0.521 80 L N 3.671 124.932 121.223 0.063 0.000 2.559 80 L HA -0.227 4.113 4.340 -0.000 0.000 0.282 80 L C 0.215 176.911 176.870 -0.291 0.000 1.232 80 L CA 0.775 55.274 54.840 -0.570 0.000 0.885 80 L CB 0.008 41.331 42.059 -1.228 0.000 1.131 80 L HN 0.940 nan 8.230 nan 0.000 0.498 81 Y N 0.650 120.852 120.300 -0.164 0.000 4.539 81 Y HA -0.363 4.187 4.550 0.000 0.000 0.310 81 Y C 1.078 176.861 175.900 -0.196 0.000 1.063 81 Y CA 1.135 59.114 58.100 -0.201 0.000 1.767 81 Y CB -2.159 36.112 38.460 -0.315 0.000 0.963 81 Y HN 0.511 nan 8.280 nan 0.000 0.425 82 Y N -0.325 120.078 120.300 0.172 0.000 2.420 82 Y HA 0.106 4.656 4.550 -0.000 0.000 0.292 82 Y C 1.560 177.515 175.900 0.093 0.000 1.119 82 Y CA 1.632 59.815 58.100 0.137 0.000 1.229 82 Y CB 0.302 38.846 38.460 0.140 0.000 1.026 82 Y HN 0.130 nan 8.280 nan 0.000 0.554 83 Q N 0.708 120.624 119.800 0.194 0.000 2.563 83 Q HA 0.135 4.475 4.340 -0.000 0.000 0.367 83 Q C -1.367 174.674 176.000 0.068 0.000 0.845 83 Q CA -0.122 55.754 55.803 0.123 0.000 1.077 83 Q CB 0.448 29.257 28.738 0.119 0.000 1.409 83 Q HN 0.249 nan 8.270 nan 0.000 0.396 84 D N 1.847 122.281 120.400 0.057 0.000 2.450 84 D HA 0.019 4.659 4.640 -0.000 0.000 0.247 84 D C 0.165 176.465 176.300 -0.001 0.000 1.162 84 D CA 0.746 54.759 54.000 0.021 0.000 0.879 84 D CB 0.704 41.530 40.800 0.043 0.000 1.163 84 D HN 0.069 nan 8.370 nan 0.000 0.472 85 Q N 2.530 122.315 119.800 -0.025 0.000 2.700 85 Q HA 0.269 4.609 4.340 -0.000 0.000 0.249 85 Q C -0.373 175.578 176.000 -0.082 0.000 1.033 85 Q CA -0.466 55.312 55.803 -0.041 0.000 0.804 85 Q CB 1.089 29.813 28.738 -0.023 0.000 1.164 85 Q HN 0.330 nan 8.270 nan 0.000 0.500 86 L N 2.375 123.515 121.223 -0.138 0.000 2.426 86 L HA 0.303 4.643 4.340 -0.000 0.000 0.271 86 L C -0.113 176.638 176.870 -0.199 0.000 1.169 86 L CA -0.002 54.705 54.840 -0.221 0.000 0.836 86 L CB 0.349 42.152 42.059 -0.426 0.000 1.112 86 L HN 0.344 nan 8.230 nan 0.000 0.465 87 L N 5.079 126.192 121.223 -0.182 0.000 2.325 87 L HA 0.460 4.800 4.340 -0.000 0.000 0.281 87 L C -2.107 174.675 176.870 -0.147 0.000 1.004 87 L CA -2.015 52.744 54.840 -0.136 0.000 0.823 87 L CB 1.899 43.905 42.059 -0.089 0.000 1.236 87 L HN 0.373 nan 8.230 nan 0.000 0.415 88 P HA 0.028 nan 4.420 nan 0.000 0.270 88 P C -0.857 176.391 177.300 -0.087 0.000 1.223 88 P CA -0.104 62.932 63.100 -0.107 0.000 0.785 88 P CB 1.845 33.495 31.700 -0.082 0.000 0.923 89 V N 0.959 120.832 119.914 -0.068 0.000 2.540 89 V HA 0.320 4.440 4.120 -0.000 0.000 0.302 89 V C 0.983 177.036 176.094 -0.069 0.000 1.035 89 V CA -0.005 62.250 62.300 -0.076 0.000 0.873 89 V CB 1.746 33.540 31.823 -0.050 0.000 0.992 89 V HN 0.668 nan 8.190 nan 0.000 0.428 90 S N 5.637 121.275 115.700 -0.104 0.000 2.486 90 S HA 0.407 4.877 4.470 -0.000 0.000 0.220 90 S C 0.745 175.306 174.600 -0.065 0.000 1.011 90 S CA -0.168 57.983 58.200 -0.082 0.000 0.921 90 S CB 0.040 63.179 63.200 -0.100 0.000 0.785 90 S HN 0.772 nan 8.310 nan 0.000 0.517 91 R N 0.214 120.662 120.500 -0.087 0.000 2.548 91 R HA 0.535 4.875 4.340 -0.000 0.000 0.280 91 R C -1.752 174.544 176.300 -0.006 0.000 1.061 91 R CA -0.398 55.681 56.100 -0.033 0.000 0.915 91 R CB 1.829 32.118 30.300 -0.017 0.000 1.210 91 R HN 0.235 nan 8.270 nan 0.000 0.442 92 I N 5.065 125.653 120.570 0.030 0.000 2.354 92 I HA 0.390 4.560 4.170 -0.000 0.000 0.286 92 I C -0.209 175.946 176.117 0.065 0.000 1.007 92 I CA -0.510 60.822 61.300 0.054 0.000 1.167 92 I CB 1.343 39.376 38.000 0.055 0.000 1.320 92 I HN 0.393 nan 8.210 nan 0.000 0.458 93 I N 7.220 127.833 120.570 0.071 0.000 2.355 93 I HA 0.375 4.545 4.170 -0.000 0.000 0.288 93 I C -0.522 175.706 176.117 0.184 0.000 0.999 93 I CA -0.752 60.573 61.300 0.042 0.000 1.163 93 I CB 1.755 39.610 38.000 -0.242 0.000 1.316 93 I HN 0.181 nan 8.210 nan 0.000 0.454 94 V N 5.271 125.302 119.914 0.195 0.000 2.459 94 V HA 0.231 4.351 4.120 -0.000 0.000 0.295 94 V C 0.305 176.493 176.094 0.157 0.000 1.029 94 V CA -0.765 61.628 62.300 0.156 0.000 0.874 94 V CB 1.581 33.463 31.823 0.099 0.000 0.985 94 V HN 0.612 nan 8.190 nan 0.000 0.438 95 H N 8.381 127.316 119.070 -0.225 0.000 3.107 95 H HA 0.043 4.599 4.556 -0.000 0.000 0.301 95 H C -1.493 173.763 175.328 -0.119 0.000 0.981 95 H CA -1.005 54.730 56.048 -0.522 0.000 1.443 95 H CB 1.655 30.790 29.762 -1.044 0.000 1.479 95 H HN 0.408 nan 8.280 nan 0.000 0.564 96 P HA -0.136 nan 4.420 nan 0.000 0.225 96 P C 1.121 178.529 177.300 0.180 0.000 1.148 96 P CA 0.864 64.013 63.100 0.081 0.000 0.779 96 P CB 0.387 32.105 31.700 0.031 0.000 0.780 97 Q N -1.106 118.923 119.800 0.381 0.000 2.451 97 Q HA 0.072 4.412 4.340 -0.000 0.000 0.206 97 Q C 0.291 176.397 176.000 0.178 0.000 0.947 97 Q CA -0.101 55.858 55.803 0.259 0.000 0.937 97 Q CB -0.605 28.291 28.738 0.262 0.000 1.025 97 Q HN 0.128 nan 8.270 nan 0.000 0.511 98 F N 0.039 120.023 119.950 0.056 0.000 2.456 98 F HA 0.183 4.710 4.527 -0.000 0.000 0.358 98 F C 0.202 176.071 175.800 0.114 0.000 1.095 98 F CA 0.048 58.053 58.000 0.009 0.000 1.216 98 F CB 0.533 39.501 39.000 -0.053 0.000 1.125 98 F HN 0.106 nan 8.300 nan 0.000 0.549 99 Y N 2.745 122.391 120.300 -1.090 0.000 2.728 99 Y HA 0.181 4.731 4.550 -0.000 0.000 0.267 99 Y C 0.140 175.290 175.900 -1.249 0.000 1.169 99 Y CA 0.688 58.185 58.100 -1.005 0.000 1.168 99 Y CB 0.456 38.655 38.460 -0.435 0.000 1.370 99 Y HN 0.619 nan 8.280 nan 0.000 0.482 100 T N -2.058 111.881 114.554 -1.026 0.000 2.883 100 T HA 0.640 4.990 4.350 -0.000 0.000 0.296 100 T C 0.676 175.193 174.700 -0.305 0.000 1.117 100 T CA -0.300 61.394 62.100 -0.677 0.000 1.006 100 T CB 1.574 70.178 68.868 -0.440 0.000 1.191 100 T HN 0.163 nan 8.240 nan 0.000 0.508 101 A N 0.383 123.115 122.820 -0.146 0.000 2.015 101 A HA 0.023 4.343 4.320 -0.000 0.000 0.219 101 A C 2.090 179.322 177.584 -0.586 0.000 1.163 101 A CA 1.268 53.217 52.037 -0.146 0.000 0.646 101 A CB -0.903 17.979 19.000 -0.196 0.000 0.806 101 A HN 0.783 nan 8.150 nan 0.000 0.448 102 Q N -0.203 119.103 119.800 -0.823 0.000 2.230 102 Q HA 0.081 4.421 4.340 -0.000 0.000 0.202 102 Q C 1.738 177.527 176.000 -0.352 0.000 0.963 102 Q CA 1.168 56.452 55.803 -0.864 0.000 0.866 102 Q CB -0.358 27.895 28.738 -0.807 0.000 0.931 102 Q HN 0.758 nan 8.270 nan 0.000 0.452 103 I N -1.049 119.370 120.570 -0.252 0.000 2.406 103 I HA 0.059 4.229 4.170 -0.000 0.000 0.249 103 I C 1.091 177.169 176.117 -0.066 0.000 1.122 103 I CA 0.798 62.019 61.300 -0.132 0.000 1.431 103 I CB -0.024 37.907 38.000 -0.115 0.000 1.087 103 I HN 0.300 nan 8.210 nan 0.000 0.424 104 G N -0.583 108.196 108.800 -0.034 0.000 2.331 104 G HA2 0.223 4.183 3.960 -0.000 0.000 0.479 104 G HA3 0.223 4.183 3.960 -0.000 0.000 0.479 104 G C 0.188 175.127 174.900 0.064 0.000 1.262 104 G CA -0.408 44.709 45.100 0.028 0.000 1.029 104 G HN 0.797 nan 8.290 nan 0.000 0.487 105 A N -1.223 121.575 122.820 -0.037 0.000 2.832 105 A HA -0.103 4.217 4.320 -0.000 0.000 0.280 105 A C 0.671 178.062 177.584 -0.321 0.000 1.464 105 A CA 2.105 53.910 52.037 -0.387 0.000 0.804 105 A CB -1.659 17.102 19.000 -0.398 0.000 1.020 105 A HN 2.207 nan 8.150 nan 0.000 0.563 106 D N 0.101 120.411 120.400 -0.150 0.000 2.545 106 D HA 0.504 5.144 4.640 -0.000 0.000 0.227 106 D C -0.149 175.930 176.300 -0.369 0.000 1.150 106 D CA 0.619 54.470 54.000 -0.248 0.000 1.046 106 D CB -0.422 40.398 40.800 0.033 0.000 1.098 106 D HN 0.670 nan 8.370 nan 0.000 0.502 107 I N 0.728 120.994 120.570 -0.507 0.000 2.841 107 I HA 0.666 4.836 4.170 -0.000 0.000 0.298 107 I C -1.836 174.103 176.117 -0.296 0.000 1.304 107 I CA -0.616 60.459 61.300 -0.375 0.000 1.019 107 I CB 1.786 39.524 38.000 -0.436 0.000 1.282 107 I HN 0.240 nan 8.210 nan 0.000 0.432 108 A N 6.607 129.397 122.820 -0.051 0.000 2.606 108 A HA 0.824 5.144 4.320 -0.000 0.000 0.293 108 A C -2.228 175.493 177.584 0.228 0.000 1.082 108 A CA -0.527 51.582 52.037 0.119 0.000 0.685 108 A CB 1.793 20.782 19.000 -0.018 0.000 1.284 108 A HN 0.598 nan 8.150 nan 0.000 0.408 109 L N 1.037 122.412 121.223 0.252 0.000 2.365 109 L HA 0.604 4.944 4.340 -0.000 0.000 0.273 109 L C -1.087 175.916 176.870 0.223 0.000 1.000 109 L CA -0.476 54.496 54.840 0.219 0.000 0.819 109 L CB 1.866 43.978 42.059 0.087 0.000 1.284 109 L HN 0.617 nan 8.230 nan 0.000 0.418 110 L N 2.822 124.179 121.223 0.225 0.000 2.313 110 L HA 0.485 4.825 4.340 -0.000 0.000 0.283 110 L C -0.177 176.671 176.870 -0.037 0.000 1.013 110 L CA -0.429 54.467 54.840 0.094 0.000 0.816 110 L CB 1.923 44.013 42.059 0.052 0.000 1.236 110 L HN 0.601 nan 8.230 nan 0.000 0.419 111 E N 4.244 124.247 120.200 -0.329 0.000 2.146 111 E HA 0.377 4.727 4.350 -0.000 0.000 0.282 111 E C -0.854 175.464 176.600 -0.469 0.000 0.989 111 E CA -0.683 55.184 56.400 -0.888 0.000 0.799 111 E CB 1.113 30.088 29.700 -1.208 0.000 1.088 111 E HN 0.506 nan 8.360 nan 0.000 0.397 112 L N 4.063 125.044 121.223 -0.403 0.000 2.461 112 L HA 0.048 4.388 4.340 -0.000 0.000 0.272 112 L C 1.673 178.414 176.870 -0.215 0.000 1.197 112 L CA 0.171 54.878 54.840 -0.223 0.000 0.836 112 L CB 0.511 42.484 42.059 -0.143 0.000 1.105 112 L HN 0.772 nan 8.230 nan 0.000 0.477 113 E N 0.966 121.081 120.200 -0.142 0.000 2.160 113 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 113 E C 0.091 176.635 176.600 -0.095 0.000 0.991 113 E CA 1.215 57.549 56.400 -0.111 0.000 0.810 113 E CB 0.411 30.064 29.700 -0.079 0.000 0.742 113 E HN 0.549 nan 8.360 nan 0.000 0.466 114 E N -0.769 119.379 120.200 -0.085 0.000 2.356 114 E HA 0.317 4.667 4.350 -0.000 0.000 0.275 114 E C -2.719 173.853 176.600 -0.047 0.000 0.904 114 E CA -2.588 53.779 56.400 -0.056 0.000 0.757 114 E CB 1.922 31.599 29.700 -0.039 0.000 1.232 114 E HN -0.162 nan 8.360 nan 0.000 0.442 115 P HA 0.049 nan 4.420 nan 0.000 0.269 115 P C -0.842 176.459 177.300 0.003 0.000 1.209 115 P CA -0.268 62.836 63.100 0.007 0.000 0.776 115 P CB 0.530 32.248 31.700 0.030 0.000 0.876 116 V N 3.939 123.860 119.914 0.012 0.000 2.649 116 V HA 0.103 4.223 4.120 -0.000 0.000 0.292 116 V C 0.734 176.838 176.094 0.017 0.000 1.055 116 V CA -0.158 62.151 62.300 0.015 0.000 1.023 116 V CB 0.470 32.311 31.823 0.030 0.000 0.992 116 V HN 0.429 nan 8.190 nan 0.000 0.480 117 K N 3.544 123.953 120.400 0.016 0.000 2.273 117 K HA 0.322 4.642 4.320 -0.000 0.000 0.287 117 K C -0.551 176.071 176.600 0.036 0.000 1.089 117 K CA -0.500 55.799 56.287 0.020 0.000 0.909 117 K CB 1.145 33.652 32.500 0.013 0.000 1.123 117 K HN 0.458 nan 8.250 nan 0.000 0.473 118 V N 3.903 123.848 119.914 0.052 0.000 2.546 118 V HA -0.140 3.979 4.120 -0.000 0.000 0.279 118 V C 0.580 176.739 176.094 0.108 0.000 0.968 118 V CA 0.715 63.076 62.300 0.102 0.000 1.157 118 V CB -0.794 31.099 31.823 0.117 0.000 0.938 118 V HN 0.767 nan 8.190 nan 0.000 0.464 119 S N 3.545 119.297 115.700 0.088 0.000 2.596 119 S HA 0.118 4.588 4.470 -0.000 0.000 0.262 119 S C 1.605 176.251 174.600 0.077 0.000 1.218 119 S CA 0.169 58.395 58.200 0.043 0.000 0.998 119 S CB 0.883 64.080 63.200 -0.004 0.000 1.060 119 S HN 0.857 nan 8.310 nan 0.000 0.552 120 S N -0.248 115.436 115.700 -0.026 0.000 2.371 120 S HA -0.057 4.413 4.470 -0.000 0.000 0.224 120 S C 0.954 175.504 174.600 -0.083 0.000 1.029 120 S CA 1.032 59.196 58.200 -0.060 0.000 0.978 120 S CB -0.431 62.605 63.200 -0.273 0.000 0.833 120 S HN 0.686 nan 8.310 nan 0.000 0.466 121 H N -0.557 118.432 119.070 -0.136 0.000 2.487 121 H HA 0.469 5.025 4.556 -0.000 0.000 0.290 121 H C -1.084 174.013 175.328 -0.384 0.000 1.081 121 H CA -0.451 55.432 56.048 -0.275 0.000 1.116 121 H CB 0.801 30.462 29.762 -0.168 0.000 1.560 121 H HN 0.118 nan 8.280 nan 0.000 0.548 122 V N 1.690 121.408 119.914 -0.328 0.000 2.398 122 V HA 0.234 4.354 4.120 -0.000 0.000 0.282 122 V C -0.783 175.211 176.094 -0.166 0.000 1.014 122 V CA -0.736 61.431 62.300 -0.222 0.000 0.838 122 V CB 0.836 32.638 31.823 -0.035 0.000 1.018 122 V HN 0.484 nan 8.190 nan 0.000 0.432 123 H N 0.617 119.761 119.070 0.123 0.000 2.907 123 H HA 0.710 5.266 4.556 -0.000 0.000 0.361 123 H C 0.254 175.750 175.328 0.281 0.000 1.194 123 H CA -0.878 55.274 56.048 0.174 0.000 1.152 123 H CB 1.646 31.519 29.762 0.185 0.000 1.867 123 H HN 0.561 nan 8.280 nan 0.000 0.561 124 T N -1.158 113.623 114.554 0.378 0.000 2.868 124 T HA 0.328 4.678 4.350 -0.000 0.000 0.292 124 T C 0.113 175.014 174.700 0.336 0.000 1.028 124 T CA -0.779 61.510 62.100 0.314 0.000 1.059 124 T CB 1.259 70.244 68.868 0.195 0.000 0.991 124 T HN 0.301 nan 8.240 nan 0.000 0.531 125 V N 1.562 121.547 119.914 0.119 0.000 2.617 125 V HA 0.475 4.595 4.120 -0.000 0.000 0.298 125 V C 0.257 176.278 176.094 -0.121 0.000 1.048 125 V CA -0.502 61.613 62.300 -0.307 0.000 0.964 125 V CB 1.641 32.915 31.823 -0.915 0.000 1.004 125 V HN 1.196 nan 8.190 nan 0.000 0.466 126 T N 7.728 122.216 114.554 -0.111 0.000 2.832 126 T HA 0.412 4.762 4.350 -0.000 0.000 0.296 126 T C -0.008 174.698 174.700 0.010 0.000 0.968 126 T CA -0.142 61.961 62.100 0.004 0.000 1.107 126 T CB 0.498 69.394 68.868 0.048 0.000 0.916 126 T HN 0.502 nan 8.240 nan 0.000 0.517 127 L N 5.730 126.991 121.223 0.063 0.000 2.417 127 L HA 0.326 4.666 4.340 -0.000 0.000 0.268 127 L C -1.541 175.402 176.870 0.122 0.000 1.158 127 L CA -1.954 52.939 54.840 0.089 0.000 0.819 127 L CB 0.349 42.475 42.059 0.111 0.000 1.112 127 L HN 0.394 nan 8.230 nan 0.000 0.458 128 P HA 0.218 nan 4.420 nan 0.000 0.278 128 P C -2.627 174.747 177.300 0.124 0.000 1.238 128 P CA -1.483 61.729 63.100 0.186 0.000 0.794 128 P CB 0.300 32.218 31.700 0.364 0.000 0.955 129 P HA 0.047 nan 4.420 nan 0.000 0.272 129 P C 0.700 178.016 177.300 0.027 0.000 1.223 129 P CA -0.126 63.001 63.100 0.044 0.000 0.784 129 P CB 0.481 32.184 31.700 0.005 0.000 0.923 130 A N 2.538 125.380 122.820 0.036 0.000 2.131 130 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 130 A C 2.057 179.631 177.584 -0.016 0.000 1.158 130 A CA 1.725 53.775 52.037 0.021 0.000 0.665 130 A CB -1.322 17.689 19.000 0.018 0.000 0.795 130 A HN 0.581 nan 8.150 nan 0.000 0.460 131 S N -0.015 115.662 115.700 -0.039 0.000 2.489 131 S HA 0.007 4.477 4.470 -0.000 0.000 0.228 131 S C 0.522 175.043 174.600 -0.132 0.000 0.995 131 S CA 0.169 58.329 58.200 -0.067 0.000 0.934 131 S CB 0.004 63.168 63.200 -0.059 0.000 0.771 131 S HN 0.528 nan 8.310 nan 0.000 0.522 132 E N 2.327 122.401 120.200 -0.210 0.000 2.180 132 E HA 0.141 4.491 4.350 -0.000 0.000 0.283 132 E C 0.846 177.146 176.600 -0.499 0.000 1.061 132 E CA 0.066 56.171 56.400 -0.491 0.000 0.861 132 E CB 1.170 30.391 29.700 -0.798 0.000 1.056 132 E HN 0.420 nan 8.360 nan 0.000 0.407 133 T N -0.122 114.209 114.554 -0.373 0.000 3.037 133 T HA 0.069 4.419 4.350 -0.000 0.000 0.251 133 T C 0.488 175.206 174.700 0.030 0.000 1.079 133 T CA -0.386 61.650 62.100 -0.107 0.000 1.067 133 T CB -0.290 68.561 68.868 -0.029 0.000 0.948 133 T HN 0.397 nan 8.240 nan 0.000 0.496 134 F N 1.867 121.823 119.950 0.011 0.000 2.576 134 F HA -0.099 4.428 4.527 -0.000 0.000 0.316 134 F C -2.124 173.672 175.800 -0.006 0.000 1.063 134 F CA -0.856 57.144 58.000 0.001 0.000 1.093 134 F CB -2.094 36.901 39.000 -0.008 0.000 1.399 134 F HN 0.208 nan 8.300 nan 0.000 0.819 135 P HA 0.173 nan 4.420 nan 0.000 0.272 135 P C -2.282 175.053 177.300 0.058 0.000 1.230 135 P CA -1.116 62.022 63.100 0.064 0.000 0.788 135 P CB 0.357 32.077 31.700 0.032 0.000 0.949 136 P HA 0.040 nan 4.420 nan 0.000 0.267 136 P C 1.092 178.399 177.300 0.013 0.000 1.201 136 P CA 1.306 64.412 63.100 0.011 0.000 0.775 136 P CB -0.161 31.538 31.700 -0.001 0.000 0.854 137 G N 0.234 109.034 108.800 0.001 0.000 2.234 137 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.235 137 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.235 137 G C 0.246 175.153 174.900 0.012 0.000 0.997 137 G CA -0.231 44.871 45.100 0.002 0.000 0.623 137 G HN 0.443 nan 8.290 nan 0.000 0.514 138 M N 1.597 121.215 119.600 0.031 0.000 2.240 138 M HA 0.333 4.813 4.480 -0.000 0.000 0.333 138 M C -2.279 174.046 176.300 0.040 0.000 1.110 138 M CA -1.068 54.267 55.300 0.059 0.000 1.173 138 M CB 0.083 32.755 32.600 0.120 0.000 1.458 138 M HN -0.026 nan 8.290 nan 0.000 0.458 139 P HA 0.281 nan 4.420 nan 0.000 0.286 139 P C -1.324 176.119 177.300 0.237 0.000 1.321 139 P CA -0.347 62.825 63.100 0.119 0.000 0.790 139 P CB 0.235 32.139 31.700 0.340 0.000 0.897 140 c N 4.189 122.764 118.600 -0.041 0.000 2.547 140 c HA 0.547 5.117 4.570 -0.000 0.000 0.313 140 c C -0.528 173.491 174.090 -0.118 0.000 1.191 140 c CA -0.621 55.764 56.329 0.094 0.000 1.474 140 c CB 1.415 43.882 42.510 -0.071 0.000 2.081 140 c HN 0.572 nan 8.230 nan 0.000 0.476 141 W N 1.628 122.929 121.300 0.001 0.000 2.736 141 W HA 0.672 5.332 4.660 -0.000 0.000 0.335 141 W C -0.653 175.668 176.519 -0.330 0.000 1.059 141 W CA -0.538 56.697 57.345 -0.183 0.000 1.226 141 W CB 1.906 31.169 29.460 -0.329 0.000 1.416 141 W HN 0.401 nan 8.180 nan 0.000 0.505 142 V N 2.997 122.845 119.914 -0.111 0.000 2.581 142 V HA 0.700 4.819 4.120 -0.000 0.000 0.303 142 V C -0.245 175.701 176.094 -0.248 0.000 1.041 142 V CA -0.161 62.051 62.300 -0.147 0.000 0.907 142 V CB 2.084 33.911 31.823 0.007 0.000 0.994 142 V HN 0.598 nan 8.190 nan 0.000 0.442 143 T N 2.316 116.675 114.554 -0.325 0.000 2.906 143 T HA 0.977 5.327 4.350 -0.000 0.000 0.295 143 T C -0.225 174.268 174.700 -0.346 0.000 1.061 143 T CA -0.193 61.641 62.100 -0.445 0.000 1.000 143 T CB 1.713 70.126 68.868 -0.759 0.000 1.103 143 T HN 1.683 nan 8.240 nan 0.000 0.486 144 G N -0.211 108.324 108.800 -0.442 0.000 2.313 144 G HA2 0.379 4.339 3.960 -0.000 0.000 0.296 144 G HA3 0.379 4.339 3.960 -0.000 0.000 0.296 144 G C -1.428 173.226 174.900 -0.409 0.000 1.356 144 G CA -0.858 44.007 45.100 -0.391 0.000 0.833 144 G HN 0.676 nan 8.290 nan 0.000 0.552 145 W N 1.216 122.442 121.300 -0.123 0.000 2.926 145 W HA 0.421 5.081 4.660 0.000 0.000 0.419 145 W C 0.958 177.421 176.519 -0.093 0.000 0.993 145 W CA -0.159 57.083 57.345 -0.171 0.000 2.025 145 W CB 0.960 30.160 29.460 -0.432 0.000 1.152 145 W HN 0.824 nan 8.180 nan 0.000 0.659 146 G N 0.717 109.613 108.800 0.159 0.000 2.553 146 G HA2 0.092 4.052 3.960 -0.000 0.000 0.278 146 G HA3 0.092 4.052 3.960 -0.000 0.000 0.278 146 G C -0.294 174.691 174.900 0.141 0.000 1.349 146 G CA -0.369 44.833 45.100 0.170 0.000 1.037 146 G HN -0.182 nan 8.290 nan 0.000 0.508 147 D N -0.560 119.918 120.400 0.129 0.000 2.472 147 D HA 0.088 4.728 4.640 -0.000 0.000 0.237 147 D C 1.625 177.975 176.300 0.084 0.000 1.141 147 D CA 0.071 54.137 54.000 0.111 0.000 0.875 147 D CB 1.610 42.468 40.800 0.096 0.000 1.192 147 D HN 0.204 nan 8.370 nan 0.000 0.450 148 V N -1.448 118.515 119.914 0.082 0.000 3.541 148 V HA 0.162 4.282 4.120 -0.000 0.000 0.267 148 V C 0.495 176.616 176.094 0.046 0.000 1.213 148 V CA 0.550 62.886 62.300 0.061 0.000 1.149 148 V CB 0.038 31.899 31.823 0.064 0.000 0.822 148 V HN 0.409 nan 8.190 nan 0.000 0.462 149 D N -0.638 119.791 120.400 0.048 0.000 2.764 149 D HA 0.197 4.837 4.640 -0.000 0.000 0.293 149 D C -1.257 175.067 176.300 0.040 0.000 1.287 149 D CA -0.692 53.329 54.000 0.036 0.000 0.768 149 D CB 0.981 41.799 40.800 0.029 0.000 1.288 149 D HN 0.244 nan 8.370 nan 0.000 0.426 150 N N 1.696 120.414 118.700 0.031 0.000 2.315 150 N HA 0.035 4.775 4.740 -0.000 0.000 0.270 150 N C -0.639 174.894 175.510 0.039 0.000 1.329 150 N CA 0.701 53.771 53.050 0.032 0.000 0.860 150 N CB 0.042 38.542 38.487 0.022 0.000 1.095 150 N HN 0.271 nan 8.380 nan 0.000 0.487 151 D N 0.507 120.936 120.400 0.047 0.000 2.772 151 D HA -0.215 4.425 4.640 -0.000 0.000 0.233 151 D C -0.564 175.770 176.300 0.056 0.000 1.143 151 D CA 1.019 55.050 54.000 0.051 0.000 0.700 151 D CB -0.888 39.937 40.800 0.041 0.000 1.076 151 D HN 0.706 nan 8.370 nan 0.000 0.430 152 E N 0.313 120.551 120.200 0.064 0.000 2.279 152 E HA 0.311 4.661 4.350 -0.000 0.000 0.252 152 E C -0.277 176.379 176.600 0.093 0.000 0.894 152 E CA -0.805 55.637 56.400 0.070 0.000 0.785 152 E CB 0.941 30.676 29.700 0.058 0.000 1.237 152 E HN -0.127 nan 8.360 nan 0.000 0.418 153 R N 1.862 122.429 120.500 0.113 0.000 2.694 153 R HA 0.181 4.521 4.340 -0.000 0.000 0.268 153 R C -0.472 175.934 176.300 0.177 0.000 1.061 153 R CA -0.543 55.650 56.100 0.155 0.000 1.133 153 R CB 0.211 30.619 30.300 0.179 0.000 1.020 153 R HN 0.475 nan 8.270 nan 0.000 0.475 154 L N 5.253 126.612 121.223 0.227 0.000 2.534 154 L HA 0.219 4.559 4.340 -0.000 0.000 0.271 154 L C -2.063 175.001 176.870 0.323 0.000 1.178 154 L CA -1.093 53.907 54.840 0.266 0.000 0.907 154 L CB 0.217 42.476 42.059 0.333 0.000 1.164 154 L HN 0.554 nan 8.230 nan 0.000 0.482 155 P HA 0.282 nan 4.420 nan 0.000 0.275 155 P C -2.655 174.465 177.300 -0.301 0.000 1.228 155 P CA -1.386 61.727 63.100 0.022 0.000 0.786 155 P CB -0.038 31.660 31.700 -0.003 0.000 0.927 156 P HA 0.064 nan 4.420 nan 0.000 0.269 156 P C -1.923 175.094 177.300 -0.470 0.000 1.215 156 P CA -1.091 61.229 63.100 -1.300 0.000 0.780 156 P CB -0.525 30.686 31.700 -0.814 0.000 0.898 157 P HA 0.178 nan 4.420 nan 0.000 0.244 157 P C -0.587 176.829 177.300 0.193 0.000 1.632 157 P CA -0.586 62.430 63.100 -0.140 0.000 0.944 157 P CB -0.718 30.813 31.700 -0.282 0.000 1.569 158 F N -1.278 118.872 119.950 0.333 0.000 2.905 158 F HA -0.144 4.383 4.527 -0.000 0.000 0.291 158 F C -1.736 174.310 175.800 0.410 0.000 1.002 158 F CA -0.812 57.376 58.000 0.313 0.000 0.978 158 F CB -2.709 36.409 39.000 0.196 0.000 1.036 158 F HN 0.203 nan 8.300 nan 0.000 0.820 159 P HA 0.224 nan 4.420 nan 0.000 0.271 159 P C 0.062 177.457 177.300 0.159 0.000 1.218 159 P CA -0.407 62.820 63.100 0.211 0.000 0.780 159 P CB 1.632 33.405 31.700 0.120 0.000 0.901 160 L N 3.509 124.711 121.223 -0.034 0.000 2.462 160 L HA 0.135 4.475 4.340 -0.000 0.000 0.272 160 L C 0.401 177.075 176.870 -0.327 0.000 1.166 160 L CA 0.717 55.221 54.840 -0.559 0.000 0.880 160 L CB -0.366 41.310 42.059 -0.638 0.000 1.142 160 L HN 0.289 nan 8.230 nan 0.000 0.473 161 K N 4.395 124.591 120.400 -0.340 0.000 2.139 161 K HA 0.520 4.840 4.320 -0.000 0.000 0.243 161 K C -0.980 175.508 176.600 -0.187 0.000 0.983 161 K CA -0.762 55.425 56.287 -0.166 0.000 0.890 161 K CB 1.606 34.055 32.500 -0.085 0.000 1.090 161 K HN 0.754 nan 8.250 nan 0.000 0.445 162 Q N -0.521 119.245 119.800 -0.057 0.000 2.416 162 Q HA 0.696 5.036 4.340 -0.000 0.000 0.281 162 Q C -1.677 174.388 176.000 0.107 0.000 1.067 162 Q CA -1.033 54.758 55.803 -0.021 0.000 0.809 162 Q CB 2.334 31.152 28.738 0.134 0.000 1.418 162 Q HN 0.316 nan 8.270 nan 0.000 0.411 163 V N 0.975 120.956 119.914 0.113 0.000 2.932 163 V HA 0.450 4.570 4.120 -0.000 0.000 0.307 163 V C -1.561 174.440 176.094 -0.156 0.000 1.147 163 V CA -0.719 61.610 62.300 0.048 0.000 0.951 163 V CB 2.283 34.097 31.823 -0.015 0.000 1.031 163 V HN 0.847 nan 8.190 nan 0.000 0.426 164 K N 4.666 124.828 120.400 -0.396 0.000 2.276 164 K HA 0.631 4.951 4.320 -0.000 0.000 0.285 164 K C -0.797 175.535 176.600 -0.448 0.000 1.062 164 K CA -0.378 55.381 56.287 -0.879 0.000 0.918 164 K CB 1.193 33.087 32.500 -1.010 0.000 1.055 164 K HN 0.736 nan 8.250 nan 0.000 0.477 165 V N 2.710 122.387 119.914 -0.395 0.000 2.448 165 V HA 0.509 4.629 4.120 -0.000 0.000 0.295 165 V C -2.419 173.553 176.094 -0.202 0.000 1.025 165 V CA -2.644 59.521 62.300 -0.225 0.000 0.859 165 V CB 1.074 32.810 31.823 -0.145 0.000 0.988 165 V HN 0.717 nan 8.190 nan 0.000 0.431 166 P HA 0.227 nan 4.420 nan 0.000 0.267 166 P C -0.422 176.826 177.300 -0.088 0.000 1.209 166 P CA 0.071 63.107 63.100 -0.107 0.000 0.763 166 P CB 0.770 32.423 31.700 -0.078 0.000 0.816 167 I N 4.425 124.949 120.570 -0.076 0.000 2.474 167 I HA 0.304 4.474 4.170 -0.000 0.000 0.287 167 I C 0.815 176.909 176.117 -0.040 0.000 1.048 167 I CA -0.270 60.993 61.300 -0.061 0.000 1.383 167 I CB 0.505 38.484 38.000 -0.034 0.000 1.412 167 I HN 0.416 nan 8.210 nan 0.000 0.531 168 M N 5.658 125.235 119.600 -0.038 0.000 2.321 168 M HA 0.344 4.824 4.480 -0.000 0.000 0.315 168 M C -0.275 175.988 176.300 -0.061 0.000 1.052 168 M CA -0.564 54.708 55.300 -0.046 0.000 0.936 168 M CB 1.618 34.194 32.600 -0.040 0.000 1.639 168 M HN 0.524 nan 8.290 nan 0.000 0.433 169 E N 2.597 122.735 120.200 -0.103 0.000 2.481 169 E HA -0.082 4.268 4.350 -0.000 0.000 0.263 169 E C 0.185 176.675 176.600 -0.183 0.000 0.992 169 E CA -0.012 56.301 56.400 -0.146 0.000 0.938 169 E CB 0.469 30.003 29.700 -0.277 0.000 0.933 169 E HN 0.677 nan 8.360 nan 0.000 0.453 170 N N 2.017 120.677 118.700 -0.066 0.000 2.094 170 N HA -0.211 4.529 4.740 -0.000 0.000 0.191 170 N C 1.696 177.200 175.510 -0.010 0.000 1.023 170 N CA 1.560 54.603 53.050 -0.012 0.000 0.857 170 N CB -0.294 38.228 38.487 0.058 0.000 1.013 170 N HN 0.590 nan 8.380 nan 0.000 0.426 171 H N -0.566 118.526 119.070 0.037 0.000 2.389 171 H HA 0.046 4.602 4.556 -0.000 0.000 0.299 171 H C 2.056 177.411 175.328 0.045 0.000 1.081 171 H CA 0.894 56.965 56.048 0.038 0.000 1.345 171 H CB -0.639 29.139 29.762 0.027 0.000 1.393 171 H HN 0.223 nan 8.280 nan 0.000 0.520 172 I N 0.892 121.217 120.570 -0.407 0.000 2.202 172 I HA -0.233 3.937 4.170 -0.000 0.000 0.242 172 I C 3.072 179.166 176.117 -0.039 0.000 1.091 172 I CA 1.048 62.242 61.300 -0.178 0.000 1.368 172 I CB -0.337 37.511 38.000 -0.253 0.000 1.058 172 I HN 0.338 nan 8.210 nan 0.000 0.410 173 c N 0.996 119.568 118.600 -0.047 0.000 2.425 173 c HA -0.216 4.354 4.570 -0.000 0.000 0.277 173 c C 2.594 176.767 174.090 0.138 0.000 1.280 173 c CA 1.745 58.103 56.329 0.048 0.000 1.744 173 c CB -0.970 41.543 42.510 0.006 0.000 1.989 173 c HN 0.595 nan 8.230 nan 0.000 0.491 174 D N 0.418 120.882 120.400 0.107 0.000 2.097 174 D HA -0.082 4.558 4.640 -0.000 0.000 0.195 174 D C 2.227 178.725 176.300 0.330 0.000 0.989 174 D CA 1.949 56.062 54.000 0.188 0.000 0.827 174 D CB -0.194 40.704 40.800 0.164 0.000 0.966 174 D HN 0.524 nan 8.370 nan 0.000 0.456 175 A N 0.202 123.148 122.820 0.210 0.000 1.972 175 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 175 A C 2.116 179.822 177.584 0.203 0.000 1.169 175 A CA 1.295 53.435 52.037 0.172 0.000 0.635 175 A CB -0.437 18.606 19.000 0.072 0.000 0.810 175 A HN 0.195 nan 8.150 nan 0.000 0.446 176 K N -1.694 118.806 120.400 0.166 0.000 2.148 176 K HA -0.127 4.193 4.320 -0.000 0.000 0.204 176 K C 1.652 178.309 176.600 0.094 0.000 1.050 176 K CA 1.420 57.769 56.287 0.103 0.000 0.942 176 K CB -0.296 32.240 32.500 0.061 0.000 0.724 176 K HN 0.590 nan 8.250 nan 0.000 0.446 177 Y N 0.413 120.750 120.300 0.061 0.000 2.421 177 Y HA -0.159 4.391 4.550 -0.000 0.000 0.292 177 Y C 1.807 177.689 175.900 -0.030 0.000 1.136 177 Y CA 1.336 59.438 58.100 0.004 0.000 1.255 177 Y CB -0.118 38.331 38.460 -0.017 0.000 0.991 177 Y HN 0.199 nan 8.280 nan 0.000 0.552 178 H N -1.026 118.120 119.070 0.127 0.000 2.529 178 H HA 0.098 4.654 4.556 -0.000 0.000 0.277 178 H C 0.325 175.659 175.328 0.010 0.000 0.999 178 H CA 0.123 56.215 56.048 0.074 0.000 1.256 178 H CB -0.189 29.616 29.762 0.071 0.000 1.402 178 H HN 0.069 nan 8.280 nan 0.000 0.566 179 L N 0.579 121.854 121.223 0.087 0.000 2.513 179 L HA 0.062 4.402 4.340 -0.000 0.000 0.272 179 L C 1.345 178.191 176.870 -0.040 0.000 1.187 179 L CA 0.533 55.380 54.840 0.012 0.000 0.895 179 L CB 0.349 42.398 42.059 -0.017 0.000 1.147 179 L HN 0.516 nan 8.230 nan 0.000 0.483 180 G N 2.406 111.173 108.800 -0.056 0.000 2.153 180 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.252 180 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.252 180 G C 0.154 174.967 174.900 -0.145 0.000 0.994 180 G CA 0.190 45.227 45.100 -0.104 0.000 0.698 180 G HN 0.981 nan 8.290 nan 0.000 0.521 181 A N -1.542 121.211 122.820 -0.112 0.000 2.350 181 A HA 0.850 5.170 4.320 -0.000 0.000 0.318 181 A C 0.482 177.992 177.584 -0.123 0.000 1.132 181 A CA -0.381 51.588 52.037 -0.113 0.000 0.811 181 A CB 0.772 19.758 19.000 -0.023 0.000 1.313 181 A HN 0.387 nan 8.150 nan 0.000 0.454 182 Y N 0.440 120.761 120.300 0.034 0.000 2.457 182 Y HA 0.002 4.552 4.550 -0.000 0.000 0.292 182 Y C 1.411 177.349 175.900 0.063 0.000 1.125 182 Y CA 1.202 59.327 58.100 0.041 0.000 1.254 182 Y CB -0.312 38.164 38.460 0.027 0.000 1.012 182 Y HN 0.534 nan 8.280 nan 0.000 0.555 183 T N 1.500 116.174 114.554 0.200 0.000 2.871 183 T HA 0.165 4.515 4.350 -0.000 0.000 0.296 183 T C 0.932 175.795 174.700 0.271 0.000 0.998 183 T CA 0.173 62.376 62.100 0.171 0.000 1.162 183 T CB 0.344 69.241 68.868 0.048 0.000 0.947 183 T HN 0.452 nan 8.240 nan 0.000 0.536 184 G N 2.402 111.332 108.800 0.216 0.000 2.391 184 G HA2 0.009 3.969 3.960 -0.000 0.000 0.234 184 G HA3 0.009 3.969 3.960 -0.000 0.000 0.234 184 G C 0.779 175.801 174.900 0.203 0.000 1.284 184 G CA -0.672 44.537 45.100 0.181 0.000 0.873 184 G HN 0.719 nan 8.290 nan 0.000 0.549 185 D N 1.191 121.603 120.400 0.021 0.000 2.265 185 D HA -0.114 4.526 4.640 -0.000 0.000 0.208 185 D C 1.874 178.081 176.300 -0.155 0.000 0.977 185 D CA 1.139 54.983 54.000 -0.259 0.000 0.871 185 D CB 0.112 40.813 40.800 -0.165 0.000 0.925 185 D HN 0.551 nan 8.370 nan 0.000 0.485 186 D N 0.627 121.021 120.400 -0.010 0.000 2.149 186 D HA -0.105 4.535 4.640 -0.000 0.000 0.198 186 D C 0.891 177.232 176.300 0.069 0.000 0.990 186 D CA 0.500 54.515 54.000 0.024 0.000 0.839 186 D CB -0.104 40.720 40.800 0.041 0.000 0.948 186 D HN 0.117 nan 8.370 nan 0.000 0.460 187 V N 1.629 121.639 119.914 0.159 0.000 2.406 187 V HA 0.134 4.254 4.120 -0.000 0.000 0.272 187 V C 0.680 176.936 176.094 0.271 0.000 1.043 187 V CA -0.725 61.688 62.300 0.189 0.000 0.915 187 V CB 1.363 33.293 31.823 0.179 0.000 0.988 187 V HN -0.032 nan 8.190 nan 0.000 0.466 188 R N 3.644 124.245 120.500 0.168 0.000 2.401 188 R HA 0.337 4.677 4.340 -0.000 0.000 0.299 188 R C 0.403 176.787 176.300 0.139 0.000 1.064 188 R CA 0.021 56.223 56.100 0.170 0.000 1.000 188 R CB 0.492 30.852 30.300 0.100 0.000 0.973 188 R HN 0.741 nan 8.270 nan 0.000 0.438 189 I N 3.197 123.859 120.570 0.152 0.000 3.136 189 I HA 0.019 4.189 4.170 -0.000 0.000 0.262 189 I C 0.084 176.254 176.117 0.089 0.000 1.132 189 I CA 0.177 61.527 61.300 0.084 0.000 1.450 189 I CB 0.465 38.482 38.000 0.028 0.000 1.315 189 I HN 0.286 nan 8.210 nan 0.000 0.460 190 V N 4.188 124.123 119.914 0.035 0.000 2.389 190 V HA 0.224 4.344 4.120 -0.000 0.000 0.264 190 V C 0.245 176.360 176.094 0.035 0.000 1.049 190 V CA -0.307 61.987 62.300 -0.009 0.000 0.932 190 V CB 0.246 32.014 31.823 -0.092 0.000 1.011 190 V HN 0.250 nan 8.190 nan 0.000 0.475 191 R N 2.671 123.192 120.500 0.035 0.000 2.607 191 R HA 0.347 4.687 4.340 -0.000 0.000 0.261 191 R C 0.387 176.667 176.300 -0.033 0.000 1.051 191 R CA -0.933 55.170 56.100 0.005 0.000 1.110 191 R CB 0.807 31.098 30.300 -0.016 0.000 1.158 191 R HN 0.524 nan 8.270 nan 0.000 0.543 192 D N 1.213 121.582 120.400 -0.051 0.000 2.221 192 D HA -0.162 4.478 4.640 -0.000 0.000 0.204 192 D C 1.055 177.238 176.300 -0.196 0.000 0.982 192 D CA 1.415 55.388 54.000 -0.045 0.000 0.857 192 D CB -0.156 40.670 40.800 0.044 0.000 0.934 192 D HN 0.583 nan 8.370 nan 0.000 0.475 193 D N -0.494 119.605 120.400 -0.502 0.000 2.336 193 D HA -0.078 4.562 4.640 -0.000 0.000 0.229 193 D C 0.583 176.783 176.300 -0.167 0.000 1.061 193 D CA 0.099 53.656 54.000 -0.738 0.000 0.875 193 D CB -0.100 40.044 40.800 -1.093 0.000 0.904 193 D HN 0.193 nan 8.370 nan 0.000 0.525 194 M N 0.091 119.652 119.600 -0.065 0.000 2.777 194 M HA 0.532 5.012 4.480 -0.000 0.000 0.307 194 M C -0.797 175.526 176.300 0.039 0.000 1.228 194 M CA -1.107 54.210 55.300 0.029 0.000 0.871 194 M CB 3.140 35.768 32.600 0.046 0.000 1.721 194 M HN -0.096 nan 8.290 nan 0.000 0.487 195 L N 0.037 121.297 121.223 0.062 0.000 2.434 195 L HA 0.695 5.035 4.340 -0.000 0.000 0.260 195 L C -1.888 175.024 176.870 0.069 0.000 0.983 195 L CA -0.441 54.431 54.840 0.053 0.000 0.820 195 L CB 2.033 44.114 42.059 0.038 0.000 1.361 195 L HN 0.827 nan 8.230 nan 0.000 0.410 196 c N 3.696 122.310 118.600 0.025 0.000 2.417 196 c HA 1.000 5.570 4.570 -0.000 0.000 0.324 196 c C 0.137 174.240 174.090 0.022 0.000 1.240 196 c CA -0.324 56.024 56.329 0.033 0.000 1.632 196 c CB 0.624 43.125 42.510 -0.016 0.000 2.241 196 c HN 0.916 nan 8.230 nan 0.000 0.499 197 A N 2.222 125.094 122.820 0.086 0.000 2.604 197 A HA 0.986 5.306 4.320 -0.000 0.000 0.295 197 A C -0.439 177.185 177.584 0.067 0.000 1.067 197 A CA 0.337 52.383 52.037 0.017 0.000 0.683 197 A CB 1.198 20.121 19.000 -0.130 0.000 1.281 197 A HN 2.479 nan 8.150 nan 0.000 0.407 198 G N 0.813 109.612 108.800 -0.001 0.000 2.484 198 G HA2 0.469 4.429 3.960 -0.000 0.000 0.685 198 G HA3 0.469 4.429 3.960 -0.000 0.000 0.685 198 G C -1.018 173.868 174.900 -0.023 0.000 1.294 198 G CA 0.051 45.146 45.100 -0.008 0.000 0.879 198 G HN 2.252 nan 8.290 nan 0.000 0.646 199 N N -2.588 116.093 118.700 -0.031 0.000 3.439 199 N HA 0.682 5.422 4.740 -0.000 0.000 0.343 199 N C 1.296 176.787 175.510 -0.032 0.000 1.597 199 N CA 0.583 53.614 53.050 -0.033 0.000 0.733 199 N CB 0.104 38.570 38.487 -0.036 0.000 1.973 199 N HN 1.104 nan 8.380 nan 0.000 0.646 200 T N -3.098 111.437 114.554 -0.032 0.000 3.160 200 T HA 0.167 4.517 4.350 -0.000 0.000 0.257 200 T C 0.684 175.371 174.700 -0.022 0.000 1.147 200 T CA 0.519 62.601 62.100 -0.029 0.000 1.064 200 T CB -0.236 68.614 68.868 -0.029 0.000 0.949 200 T HN 0.417 nan 8.240 nan 0.000 0.526 201 R N 0.296 120.783 120.500 -0.022 0.000 2.419 201 R HA 0.313 4.653 4.340 -0.000 0.000 0.235 201 R C 0.074 176.363 176.300 -0.018 0.000 0.899 201 R CA -0.036 56.054 56.100 -0.017 0.000 1.048 201 R CB 0.871 31.161 30.300 -0.016 0.000 1.182 201 R HN 0.353 nan 8.270 nan 0.000 0.544 202 R N 0.929 121.414 120.500 -0.026 0.000 2.483 202 R HA 0.391 4.731 4.340 -0.000 0.000 0.303 202 R C -1.421 174.865 176.300 -0.023 0.000 0.987 202 R CA -0.519 55.562 56.100 -0.032 0.000 0.881 202 R CB 1.775 32.039 30.300 -0.059 0.000 1.177 202 R HN -0.163 nan 8.270 nan 0.000 0.451 203 D N 0.496 120.890 120.400 -0.011 0.000 2.710 203 D HA 0.191 4.831 4.640 -0.000 0.000 0.276 203 D C -0.939 175.365 176.300 0.007 0.000 1.267 203 D CA -0.317 53.684 54.000 0.002 0.000 0.772 203 D CB 1.940 42.734 40.800 -0.010 0.000 1.299 203 D HN 0.387 nan 8.370 nan 0.000 0.421 204 S N -0.426 115.278 115.700 0.007 0.000 2.693 204 S HA 0.816 5.286 4.470 -0.000 0.000 0.276 204 S C -0.027 174.565 174.600 -0.014 0.000 1.192 204 S CA -0.470 57.727 58.200 -0.005 0.000 0.994 204 S CB 1.642 64.828 63.200 -0.024 0.000 1.012 204 S HN 0.678 nan 8.310 nan 0.000 0.550 205 c N -0.248 118.358 118.600 0.011 0.000 3.316 205 c HA 0.502 5.072 4.570 -0.000 0.000 0.360 205 c C -0.795 173.334 174.090 0.065 0.000 1.560 205 c CA -0.535 55.812 56.329 0.030 0.000 1.229 205 c CB 1.070 43.604 42.510 0.040 0.000 1.823 205 c HN 1.097 nan 8.230 nan 0.000 0.440 206 Q N 0.462 120.310 119.800 0.080 0.000 2.304 206 Q HA 0.358 4.698 4.340 -0.000 0.000 0.315 206 Q C 1.118 177.205 176.000 0.146 0.000 1.075 206 Q CA 1.957 57.826 55.803 0.111 0.000 0.988 206 Q CB 0.121 28.920 28.738 0.102 0.000 1.146 206 Q HN 1.621 nan 8.270 nan 0.000 0.383 207 G N 3.752 112.658 108.800 0.176 0.000 2.258 207 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.233 207 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.233 207 G C 0.428 175.500 174.900 0.285 0.000 1.006 207 G CA 0.250 45.503 45.100 0.255 0.000 0.620 207 G HN 0.747 nan 8.290 nan 0.000 0.511 208 D N 1.184 121.687 120.400 0.171 0.000 2.289 208 D HA 0.157 4.797 4.640 -0.000 0.000 0.207 208 D C 1.513 177.863 176.300 0.083 0.000 0.966 208 D CA 0.887 54.957 54.000 0.118 0.000 0.868 208 D CB -0.081 40.751 40.800 0.054 0.000 0.943 208 D HN 0.413 nan 8.370 nan 0.000 0.514 209 S N -0.395 115.359 115.700 0.090 0.000 2.571 209 S HA 0.220 4.690 4.470 -0.000 0.000 0.298 209 S C 1.630 176.214 174.600 -0.027 0.000 1.280 209 S CA 0.856 59.099 58.200 0.071 0.000 1.052 209 S CB 0.702 64.027 63.200 0.207 0.000 0.799 209 S HN 0.490 nan 8.310 nan 0.000 0.501 210 G N 1.814 110.577 108.800 -0.061 0.000 2.267 210 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.257 210 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.257 210 G C 0.438 175.337 174.900 -0.001 0.000 0.998 210 G CA 0.100 45.153 45.100 -0.078 0.000 0.620 210 G HN 1.178 nan 8.290 nan 0.000 0.529 211 G N 0.756 109.575 108.800 0.031 0.000 2.599 211 G HA2 0.599 4.559 3.960 -0.000 0.000 0.264 211 G HA3 0.599 4.559 3.960 -0.000 0.000 0.264 211 G C -2.115 172.826 174.900 0.068 0.000 1.200 211 G CA -0.293 44.838 45.100 0.052 0.000 0.896 211 G HN 0.346 nan 8.290 nan 0.000 0.536 212 P HA 0.312 nan 4.420 nan 0.000 0.288 212 P C -0.942 176.350 177.300 -0.013 0.000 1.267 212 P CA -0.673 62.447 63.100 0.032 0.000 0.815 212 P CB 1.933 33.665 31.700 0.054 0.000 0.989 213 L N 4.898 126.080 121.223 -0.068 0.000 2.296 213 L HA 0.497 4.837 4.340 -0.000 0.000 0.286 213 L C -0.695 176.068 176.870 -0.180 0.000 1.023 213 L CA -0.689 54.026 54.840 -0.209 0.000 0.812 213 L CB 1.154 42.885 42.059 -0.546 0.000 1.223 213 L HN 0.237 nan 8.230 nan 0.000 0.421 214 V N 2.018 121.890 119.914 -0.070 0.000 2.680 214 V HA 0.743 4.863 4.120 -0.000 0.000 0.309 214 V C -0.557 175.761 176.094 0.374 0.000 1.052 214 V CA -0.651 61.717 62.300 0.114 0.000 0.908 214 V CB 1.206 33.156 31.823 0.211 0.000 1.001 214 V HN 0.870 nan 8.190 nan 0.000 0.431 215 c N 3.840 122.671 118.600 0.386 0.000 2.408 215 c HA 0.604 5.174 4.570 -0.000 0.000 0.321 215 c C 0.048 174.347 174.090 0.348 0.000 1.245 215 c CA -0.801 55.781 56.329 0.422 0.000 1.523 215 c CB 1.223 43.882 42.510 0.248 0.000 2.178 215 c HN 1.074 nan 8.230 nan 0.000 0.488 216 K N 2.245 122.642 120.400 -0.004 0.000 2.316 216 K HA 0.547 4.867 4.320 -0.000 0.000 0.289 216 K C -1.145 175.361 176.600 -0.156 0.000 1.070 216 K CA 0.009 55.992 56.287 -0.506 0.000 0.928 216 K CB 0.395 32.253 32.500 -1.069 0.000 1.039 216 K HN 0.594 nan 8.250 nan 0.000 0.480 217 V N 5.290 125.146 119.914 -0.095 0.000 2.483 217 V HA 0.121 4.241 4.120 -0.000 0.000 0.297 217 V C -0.289 175.770 176.094 -0.058 0.000 1.027 217 V CA -0.928 61.353 62.300 -0.031 0.000 0.855 217 V CB 1.112 32.954 31.823 0.033 0.000 0.995 217 V HN 1.057 nan 8.190 nan 0.000 0.424 218 N N 4.220 122.886 118.700 -0.058 0.000 2.688 218 N HA -0.199 4.541 4.740 -0.000 0.000 0.258 218 N C 1.084 176.556 175.510 -0.064 0.000 1.016 218 N CA 1.784 54.803 53.050 -0.051 0.000 0.747 218 N CB -0.934 37.533 38.487 -0.034 0.000 0.895 218 N HN 1.668 nan 8.380 nan 0.000 0.543 219 G N -1.287 107.451 108.800 -0.103 0.000 2.189 219 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.267 219 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.267 219 G C 0.239 175.062 174.900 -0.127 0.000 0.975 219 G CA 1.297 46.330 45.100 -0.112 0.000 0.644 219 G HN 1.394 nan 8.290 nan 0.000 0.537 220 T N -1.069 113.405 114.554 -0.134 0.000 2.893 220 T HA 0.545 4.895 4.350 -0.000 0.000 0.293 220 T C -0.697 173.956 174.700 -0.078 0.000 1.027 220 T CA -0.666 61.396 62.100 -0.065 0.000 0.988 220 T CB 0.889 69.772 68.868 0.025 0.000 1.043 220 T HN 0.378 nan 8.240 nan 0.000 0.461 221 W N 4.700 126.071 121.300 0.119 0.000 2.345 221 W HA 0.583 5.243 4.660 0.000 0.000 0.308 221 W C -0.205 176.308 176.519 -0.009 0.000 1.273 221 W CA -0.845 56.569 57.345 0.115 0.000 1.243 221 W CB 0.627 30.219 29.460 0.220 0.000 1.260 221 W HN 0.416 nan 8.180 nan 0.000 0.509 222 L N 2.771 124.154 121.223 0.267 0.000 2.346 222 L HA 0.361 4.701 4.340 -0.000 0.000 0.274 222 L C 0.128 177.041 176.870 0.071 0.000 1.007 222 L CA -1.274 53.663 54.840 0.163 0.000 0.818 222 L CB 1.747 43.978 42.059 0.287 0.000 1.284 222 L HN 0.337 nan 8.230 nan 0.000 0.424 223 Q N 1.620 121.397 119.800 -0.038 0.000 2.389 223 Q HA 0.284 4.624 4.340 -0.000 0.000 0.244 223 Q C 0.514 176.444 176.000 -0.117 0.000 1.056 223 Q CA -0.093 55.643 55.803 -0.112 0.000 0.908 223 Q CB 1.454 30.108 28.738 -0.139 0.000 1.273 223 Q HN 0.837 nan 8.270 nan 0.000 0.471 224 A N 3.464 126.066 122.820 -0.364 0.000 1.970 224 A HA 0.272 4.592 4.320 -0.000 0.000 0.216 224 A C 0.851 178.248 177.584 -0.311 0.000 1.170 224 A CA 1.135 52.748 52.037 -0.707 0.000 0.645 224 A CB 0.150 18.151 19.000 -1.665 0.000 0.816 224 A HN 0.736 nan 8.150 nan 0.000 0.447 225 G N -2.423 106.240 108.800 -0.229 0.000 2.684 225 G HA2 0.501 4.461 3.960 -0.000 0.000 0.290 225 G HA3 0.501 4.461 3.960 -0.000 0.000 0.290 225 G C -1.679 173.269 174.900 0.080 0.000 1.425 225 G CA -0.287 44.782 45.100 -0.052 0.000 0.822 225 G HN 0.310 nan 8.290 nan 0.000 0.482 226 V N 0.590 120.618 119.914 0.189 0.000 2.448 226 V HA 0.370 4.490 4.120 -0.000 0.000 0.295 226 V C 0.363 176.580 176.094 0.205 0.000 1.025 226 V CA -0.762 61.637 62.300 0.165 0.000 0.859 226 V CB 1.613 33.483 31.823 0.077 0.000 0.988 226 V HN 0.620 nan 8.190 nan 0.000 0.431 227 V N 4.194 124.192 119.914 0.140 0.000 2.509 227 V HA 0.049 4.169 4.120 -0.000 0.000 0.297 227 V C 1.124 177.185 176.094 -0.055 0.000 1.014 227 V CA 1.297 63.517 62.300 -0.134 0.000 1.127 227 V CB 0.808 32.585 31.823 -0.076 0.000 0.925 227 V HN 1.093 nan 8.190 nan 0.000 0.480 228 S N 5.185 120.816 115.700 -0.115 0.000 2.942 228 S HA 0.349 4.819 4.470 -0.000 0.000 0.220 228 S C 0.072 174.825 174.600 0.255 0.000 0.945 228 S CA 0.186 58.491 58.200 0.175 0.000 0.851 228 S CB 0.458 63.805 63.200 0.245 0.000 0.820 228 S HN 0.887 nan 8.310 nan 0.000 0.624 229 W N -0.194 121.017 121.300 -0.147 0.000 2.798 229 W HA 0.616 5.276 4.660 -0.000 0.000 0.434 229 W C -0.442 176.010 176.519 -0.112 0.000 1.055 229 W CA -0.298 56.963 57.345 -0.140 0.000 1.205 229 W CB 0.223 29.598 29.460 -0.143 0.000 1.460 229 W HN 0.663 nan 8.180 nan 0.000 0.609 230 G N 0.048 108.845 108.800 -0.006 0.000 2.316 230 G HA2 0.294 4.254 3.960 -0.000 0.000 0.296 230 G HA3 0.294 4.254 3.960 -0.000 0.000 0.296 230 G C -2.115 172.897 174.900 0.188 0.000 1.399 230 G CA -1.032 43.935 45.100 -0.221 0.000 0.833 230 G HN 0.449 nan 8.290 nan 0.000 0.565 231 E N 0.803 121.115 120.200 0.188 0.000 2.001 231 E HA 0.456 4.806 4.350 -0.000 0.000 0.279 231 E C 0.963 177.584 176.600 0.035 0.000 1.045 231 E CA 0.527 57.010 56.400 0.139 0.000 0.833 231 E CB 0.989 30.736 29.700 0.079 0.000 1.077 231 E HN 1.529 nan 8.360 nan 0.000 0.397 232 G N 2.504 111.333 108.800 0.049 0.000 2.641 232 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.254 232 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.254 232 G C -0.373 174.529 174.900 0.004 0.000 1.315 232 G CA -0.287 44.825 45.100 0.020 0.000 0.907 232 G HN 0.638 nan 8.290 nan 0.000 0.572 233 c N -0.337 118.261 118.600 -0.003 0.000 2.396 233 c HA 0.848 5.418 4.570 -0.000 0.000 0.321 233 c C 1.114 175.194 174.090 -0.016 0.000 1.233 233 c CA 0.691 57.014 56.329 -0.010 0.000 1.440 233 c CB 0.317 42.830 42.510 0.004 0.000 2.110 233 c HN 2.675 nan 8.230 nan 0.000 0.473 234 A N 2.358 125.163 122.820 -0.025 0.000 2.872 234 A HA -0.163 4.157 4.320 -0.000 0.000 0.273 234 A C 0.182 177.744 177.584 -0.036 0.000 1.442 234 A CA 0.829 52.850 52.037 -0.027 0.000 0.801 234 A CB -1.584 17.407 19.000 -0.016 0.000 1.031 234 A HN 0.845 nan 8.150 nan 0.000 0.582 235 Q N -0.825 118.944 119.800 -0.051 0.000 2.259 235 Q HA 0.445 4.785 4.340 -0.000 0.000 0.246 235 Q C -2.476 173.472 176.000 -0.086 0.000 0.920 235 Q CA -2.013 53.751 55.803 -0.065 0.000 0.895 235 Q CB 0.328 29.020 28.738 -0.076 0.000 1.220 235 Q HN 0.361 nan 8.270 nan 0.000 0.439 236 P HA -0.082 nan 4.420 nan 0.000 0.260 236 P C -0.522 176.705 177.300 -0.122 0.000 1.172 236 P CA 0.716 63.767 63.100 -0.082 0.000 0.760 236 P CB 0.068 31.728 31.700 -0.067 0.000 0.773 237 N N 0.837 119.468 118.700 -0.116 0.000 2.753 237 N HA -0.207 4.533 4.740 -0.000 0.000 0.251 237 N C -0.399 174.936 175.510 -0.293 0.000 1.097 237 N CA 0.281 53.243 53.050 -0.148 0.000 0.786 237 N CB -0.683 37.724 38.487 -0.132 0.000 1.137 237 N HN 0.399 nan 8.380 nan 0.000 0.566 238 R N -0.313 120.010 120.500 -0.296 0.000 2.653 238 R HA 0.274 4.614 4.340 -0.000 0.000 0.269 238 R C -2.651 173.574 176.300 -0.124 0.000 1.603 238 R CA -1.286 54.516 56.100 -0.496 0.000 1.671 238 R CB 0.545 30.548 30.300 -0.495 0.000 1.300 238 R HN 0.172 nan 8.270 nan 0.000 0.668 239 P HA 0.024 nan 4.420 nan 0.000 0.270 239 P C 0.557 177.872 177.300 0.025 0.000 1.223 239 P CA -0.041 63.085 63.100 0.043 0.000 0.785 239 P CB 0.793 32.525 31.700 0.054 0.000 0.923 240 G N 1.886 110.671 108.800 -0.023 0.000 2.432 240 G HA2 0.307 4.267 3.960 -0.000 0.000 0.239 240 G HA3 0.307 4.267 3.960 -0.000 0.000 0.239 240 G C -0.181 174.579 174.900 -0.232 0.000 1.291 240 G CA -0.306 44.703 45.100 -0.151 0.000 0.863 240 G HN 0.353 nan 8.290 nan 0.000 0.560 241 I N 1.552 121.789 120.570 -0.554 0.000 2.441 241 I HA 0.392 4.562 4.170 -0.000 0.000 0.295 241 I C -0.786 175.026 176.117 -0.510 0.000 0.994 241 I CA -1.126 59.840 61.300 -0.556 0.000 1.144 241 I CB 1.270 38.604 38.000 -1.110 0.000 1.314 241 I HN 0.362 nan 8.210 nan 0.000 0.445 242 Y N 2.293 122.505 120.300 -0.146 0.000 2.499 242 Y HA 0.374 4.924 4.550 -0.000 0.000 0.347 242 Y C 0.717 176.620 175.900 0.005 0.000 0.987 242 Y CA -0.888 57.181 58.100 -0.052 0.000 1.044 242 Y CB 1.663 40.083 38.460 -0.068 0.000 1.245 242 Y HN 0.416 nan 8.280 nan 0.000 0.461 243 T N 2.893 117.561 114.554 0.190 0.000 2.834 243 T HA 0.130 4.480 4.350 -0.000 0.000 0.298 243 T C 0.179 174.991 174.700 0.186 0.000 0.966 243 T CA -0.448 61.753 62.100 0.169 0.000 1.141 243 T CB 0.017 68.951 68.868 0.111 0.000 0.905 243 T HN 0.415 nan 8.240 nan 0.000 0.535 244 R N 3.628 124.238 120.500 0.183 0.000 2.291 244 R HA 0.190 4.530 4.340 -0.000 0.000 0.333 244 R C 0.964 177.415 176.300 0.252 0.000 1.082 244 R CA -0.268 55.938 56.100 0.176 0.000 0.948 244 R CB 0.005 30.393 30.300 0.146 0.000 1.009 244 R HN 0.525 nan 8.270 nan 0.000 0.460 245 V N 3.321 123.361 119.914 0.211 0.000 2.407 245 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 245 V C 2.341 178.575 176.094 0.233 0.000 1.055 245 V CA 2.398 64.836 62.300 0.230 0.000 1.049 245 V CB -0.607 31.306 31.823 0.149 0.000 0.662 245 V HN 0.980 nan 8.190 nan 0.000 0.455 246 T N -2.310 112.376 114.554 0.220 0.000 2.849 246 T HA -0.301 4.049 4.350 -0.000 0.000 0.270 246 T C 1.788 176.547 174.700 0.099 0.000 1.066 246 T CA 1.769 63.966 62.100 0.162 0.000 1.130 246 T CB -0.621 68.342 68.868 0.158 0.000 0.864 246 T HN 0.521 nan 8.240 nan 0.000 0.481 247 Y N 1.020 121.290 120.300 -0.051 0.000 2.439 247 Y HA 0.096 4.646 4.550 -0.000 0.000 0.292 247 Y C 0.843 176.457 175.900 -0.477 0.000 1.130 247 Y CA 0.435 58.354 58.100 -0.303 0.000 1.254 247 Y CB 0.066 38.244 38.460 -0.469 0.000 1.000 247 Y HN 0.289 nan 8.280 nan 0.000 0.554 248 Y N -1.384 119.052 120.300 0.228 0.000 2.660 248 Y HA 0.190 4.740 4.550 0.000 0.000 0.254 248 Y C 1.391 177.408 175.900 0.194 0.000 1.176 248 Y CA -0.527 57.714 58.100 0.235 0.000 1.195 248 Y CB -0.251 38.357 38.460 0.246 0.000 1.190 248 Y HN -0.019 nan 8.280 nan 0.000 0.535 249 L N -0.265 121.051 121.223 0.156 0.000 1.990 249 L HA -0.293 4.047 4.340 -0.000 0.000 0.213 249 L C 1.806 178.659 176.870 -0.028 0.000 1.072 249 L CA 1.662 56.480 54.840 -0.038 0.000 0.755 249 L CB -0.253 41.815 42.059 0.015 0.000 0.889 249 L HN 0.209 nan 8.230 nan 0.000 0.432 250 D N -0.970 119.512 120.400 0.136 0.000 2.103 250 D HA -0.271 4.369 4.640 -0.000 0.000 0.190 250 D C 1.608 178.052 176.300 0.241 0.000 0.997 250 D CA 1.438 55.551 54.000 0.189 0.000 0.833 250 D CB -0.401 40.490 40.800 0.152 0.000 0.961 250 D HN 0.414 nan 8.370 nan 0.000 0.447 251 W N 1.305 122.700 121.300 0.157 0.000 2.335 251 W HA -0.145 4.515 4.660 -0.000 0.000 0.311 251 W C 2.203 178.858 176.519 0.226 0.000 1.213 251 W CA 1.361 58.834 57.345 0.213 0.000 1.274 251 W CB -0.480 29.185 29.460 0.342 0.000 1.148 251 W HN -0.070 nan 8.180 nan 0.000 0.498 252 I N -0.341 120.373 120.570 0.240 0.000 2.163 252 I HA -0.401 3.769 4.170 -0.000 0.000 0.243 252 I C 2.409 178.419 176.117 -0.178 0.000 1.085 252 I CA 1.621 62.881 61.300 -0.067 0.000 1.347 252 I CB -0.925 37.043 38.000 -0.054 0.000 1.044 252 I HN 0.031 nan 8.210 nan 0.000 0.408 253 H N -0.646 118.406 119.070 -0.030 0.000 2.489 253 H HA -0.169 4.387 4.556 -0.000 0.000 0.293 253 H C 2.044 177.259 175.328 -0.188 0.000 1.066 253 H CA 1.093 57.080 56.048 -0.102 0.000 1.305 253 H CB -0.687 29.053 29.762 -0.036 0.000 1.386 253 H HN 0.463 nan 8.280 nan 0.000 0.551 254 H N -0.460 118.483 119.070 -0.210 0.000 2.489 254 H HA -0.136 4.420 4.556 -0.000 0.000 0.293 254 H C 0.759 175.659 175.328 -0.713 0.000 1.066 254 H CA 1.246 57.019 56.048 -0.458 0.000 1.305 254 H CB 0.311 29.708 29.762 -0.607 0.000 1.386 254 H HN 0.350 nan 8.280 nan 0.000 0.551 255 Y N -1.009 119.003 120.300 -0.480 0.000 2.589 255 Y HA 0.170 4.720 4.550 -0.000 0.000 0.271 255 Y C 0.707 176.052 175.900 -0.924 0.000 1.107 255 Y CA -0.040 57.642 58.100 -0.696 0.000 1.273 255 Y CB 1.025 38.939 38.460 -0.909 0.000 1.266 255 Y HN -0.146 nan 8.280 nan 0.000 0.504 256 V N 3.129 122.633 119.914 -0.683 0.000 2.347 256 V HA 0.328 4.448 4.120 -0.000 0.000 0.280 256 V C -2.285 173.601 176.094 -0.346 0.000 1.021 256 V CA -2.408 59.406 62.300 -0.810 0.000 0.847 256 V CB 0.798 32.202 31.823 -0.699 0.000 0.990 256 V HN -0.045 nan 8.190 nan 0.000 0.444 257 P HA 0.423 nan 4.420 nan 0.000 0.263 257 P C -0.048 177.263 177.300 0.018 0.000 1.175 257 P CA 0.667 63.715 63.100 -0.087 0.000 0.761 257 P CB 0.259 31.971 31.700 0.019 0.000 0.794 258 K N 0.000 120.391 120.400 -0.014 0.000 2.780 258 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 258 K CA 0.000 nan 56.287 nan 0.000 0.838 258 K CB 0.000 nan 32.500 nan 0.000 1.064 258 K HN 0.000 nan 8.250 nan 0.000 0.543