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 1z24_1_A DATA FIRST_RESID 1 DATA SEQUENCE GDIFYPGYcP DVKPVNDFDL SAFAGAWHEI AKLPLENENQ GKcTIAEYKY DATA SEQUENCE DGKKASVYNS FVSNGVKEYM EGDLEIAPDA KYTKQGKYVM TFKFGQRVVN DATA SEQUENCE LVPWVLATDY KNYAINYNcD YHPDKKAHSI HAWILSKSKV LEGNTKEVVD DATA SEQUENCE NVLKTFSHLI DASKFISNDF SEAAcQYSTT YSLTGPDRH 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.895 174.900 -0.009 0.000 0.946 1 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 2 D N -0.328 120.094 120.400 0.037 0.000 2.357 2 D HA 0.372 5.013 4.640 0.000 0.000 0.242 2 D C 0.645 176.884 176.300 -0.102 0.000 1.153 2 D CA 0.175 54.157 54.000 -0.030 0.000 0.918 2 D CB 1.119 41.912 40.800 -0.013 0.000 1.181 2 D HN 0.326 nan 8.370 nan 0.000 0.435 3 I N 1.481 121.876 120.570 -0.292 0.000 2.396 3 I HA 0.153 4.323 4.170 0.000 0.000 0.289 3 I C -0.145 175.606 176.117 -0.610 0.000 1.056 3 I CA 0.051 61.108 61.300 -0.405 0.000 1.365 3 I CB 0.131 37.872 38.000 -0.431 0.000 1.407 3 I HN 0.064 nan 8.210 nan 0.000 0.509 4 F N 5.577 125.154 119.950 -0.622 0.000 2.538 4 F HA 0.610 5.137 4.527 0.000 0.000 0.325 4 F C -0.476 174.851 175.800 -0.788 0.000 1.066 4 F CA -0.464 57.186 58.000 -0.584 0.000 0.946 4 F CB 1.550 40.301 39.000 -0.415 0.000 1.199 4 F HN 0.199 nan 8.300 nan 0.000 0.473 5 Y N 1.442 121.546 120.300 -0.326 0.000 2.553 5 Y HA 0.473 5.023 4.550 0.000 0.000 0.347 5 Y C -2.428 173.307 175.900 -0.275 0.000 1.019 5 Y CA -2.598 55.318 58.100 -0.306 0.000 1.032 5 Y CB 1.662 39.891 38.460 -0.384 0.000 1.284 5 Y HN 0.277 nan 8.280 nan 0.000 0.466 6 P HA 0.340 nan 4.420 nan 0.000 0.274 6 P C 0.251 177.700 177.300 0.247 0.000 1.231 6 P CA 0.446 63.621 63.100 0.125 0.000 0.790 6 P CB 1.002 32.756 31.700 0.089 0.000 0.951 7 G N 0.678 109.614 108.800 0.228 0.000 2.698 7 G HA2 -0.163 3.797 3.960 0.000 0.000 0.225 7 G HA3 -0.163 3.797 3.960 0.000 0.000 0.225 7 G C -1.162 173.908 174.900 0.283 0.000 1.345 7 G CA -0.795 44.403 45.100 0.164 0.000 0.871 7 G HN 0.340 nan 8.290 nan 0.000 0.540 8 Y N -0.511 119.818 120.300 0.049 0.000 2.299 8 Y HA 0.453 5.003 4.550 0.000 0.000 0.335 8 Y C 1.864 177.496 175.900 -0.446 0.000 1.287 8 Y CA -0.079 57.830 58.100 -0.319 0.000 1.424 8 Y CB 0.398 38.606 38.460 -0.420 0.000 1.326 8 Y HN 0.705 nan 8.280 nan 0.000 0.567 9 c N 4.469 122.860 118.600 -0.349 0.000 2.679 9 c HA 0.155 4.726 4.570 0.000 0.000 0.417 9 c C -1.510 172.392 174.090 -0.314 0.000 1.302 9 c CA -0.926 55.057 56.329 -0.577 0.000 1.973 9 c CB -0.829 41.525 42.510 -0.261 0.000 2.715 9 c HN 0.517 nan 8.230 nan 0.000 0.628 10 P HA 0.175 nan 4.420 nan 0.000 0.276 10 P C -0.868 176.390 177.300 -0.070 0.000 1.261 10 P CA -0.173 62.864 63.100 -0.104 0.000 0.800 10 P CB 0.445 32.111 31.700 -0.056 0.000 1.066 11 D N -0.396 119.992 120.400 -0.018 0.000 2.382 11 D HA 0.275 4.915 4.640 0.000 0.000 0.245 11 D C -0.968 175.346 176.300 0.023 0.000 1.120 11 D CA 0.083 54.091 54.000 0.013 0.000 0.890 11 D CB 0.419 41.237 40.800 0.030 0.000 1.201 11 D HN 0.112 nan 8.370 nan 0.000 0.433 12 V N 2.856 122.801 119.914 0.052 0.000 3.000 12 V HA 0.481 4.602 4.120 0.000 0.000 0.300 12 V C -1.944 174.274 176.094 0.206 0.000 1.251 12 V CA -0.853 61.476 62.300 0.048 0.000 0.972 12 V CB 2.067 33.793 31.823 -0.162 0.000 1.065 12 V HN 0.655 nan 8.190 nan 0.000 0.431 13 K N 6.857 127.361 120.400 0.175 0.000 2.463 13 K HA 0.702 5.022 4.320 0.000 0.000 0.255 13 K C -2.722 173.963 176.600 0.143 0.000 0.942 13 K CA -1.765 54.627 56.287 0.176 0.000 0.814 13 K CB 2.358 34.931 32.500 0.122 0.000 1.122 13 K HN 0.657 nan 8.250 nan 0.000 0.425 14 P HA -0.002 nan 4.420 nan 0.000 0.277 14 P C -0.225 177.079 177.300 0.006 0.000 1.276 14 P CA -0.661 62.457 63.100 0.030 0.000 0.788 14 P CB 0.498 32.151 31.700 -0.077 0.000 1.114 15 V N 0.659 120.559 119.914 -0.022 0.000 2.788 15 V HA -0.056 4.064 4.120 0.000 0.000 0.307 15 V C 0.347 176.471 176.094 0.050 0.000 1.069 15 V CA 0.361 62.682 62.300 0.036 0.000 1.173 15 V CB -0.781 31.060 31.823 0.030 0.000 0.925 15 V HN 0.493 nan 8.190 nan 0.000 0.492 16 N N 4.244 123.002 118.700 0.096 0.000 2.495 16 N HA 0.307 5.048 4.740 0.000 0.000 0.280 16 N C -0.048 175.554 175.510 0.152 0.000 1.168 16 N CA -0.277 52.834 53.050 0.100 0.000 0.978 16 N CB 0.453 38.992 38.487 0.088 0.000 1.191 16 N HN 0.819 nan 8.380 nan 0.000 0.497 17 D N 0.555 121.034 120.400 0.133 0.000 2.723 17 D HA -0.238 4.402 4.640 0.000 0.000 0.236 17 D C -0.852 175.574 176.300 0.210 0.000 1.138 17 D CA 0.550 54.632 54.000 0.135 0.000 0.676 17 D CB -0.896 39.973 40.800 0.114 0.000 1.069 17 D HN 0.381 nan 8.370 nan 0.000 0.430 18 F N 1.105 121.084 119.950 0.047 0.000 2.578 18 F HA 0.048 4.575 4.527 0.000 0.000 0.376 18 F C 0.916 176.732 175.800 0.027 0.000 1.085 18 F CA 0.157 58.202 58.000 0.075 0.000 1.260 18 F CB 0.536 39.508 39.000 -0.046 0.000 1.095 18 F HN -0.160 nan 8.300 nan 0.000 0.573 19 D N 6.982 127.014 120.400 -0.614 0.000 2.464 19 D HA 0.077 4.717 4.640 0.000 0.000 0.243 19 D C 0.631 176.414 176.300 -0.862 0.000 1.104 19 D CA -0.392 53.200 54.000 -0.680 0.000 0.883 19 D CB 1.219 41.593 40.800 -0.710 0.000 1.050 19 D HN 0.618 nan 8.370 nan 0.000 0.524 20 L N 3.950 124.696 121.223 -0.794 0.000 2.083 20 L HA -0.147 4.193 4.340 0.000 0.000 0.209 20 L C 2.181 178.859 176.870 -0.321 0.000 1.083 20 L CA 2.196 56.656 54.840 -0.633 0.000 0.752 20 L CB -0.622 41.051 42.059 -0.644 0.000 0.899 20 L HN 0.455 nan 8.230 nan 0.000 0.433 21 S N -0.975 114.618 115.700 -0.178 0.000 2.406 21 S HA -0.046 4.424 4.470 0.000 0.000 0.228 21 S C 2.054 176.669 174.600 0.025 0.000 1.020 21 S CA 0.684 58.960 58.200 0.126 0.000 0.965 21 S CB -0.626 62.738 63.200 0.272 0.000 0.798 21 S HN 0.459 nan 8.310 nan 0.000 0.488 22 A N 0.377 123.124 122.820 -0.122 0.000 2.016 22 A HA 0.234 4.554 4.320 0.000 0.000 0.217 22 A C 1.836 179.525 177.584 0.176 0.000 1.162 22 A CA 0.806 52.773 52.037 -0.118 0.000 0.662 22 A CB -0.886 17.787 19.000 -0.545 0.000 0.812 22 A HN 0.596 nan 8.150 nan 0.000 0.450 23 F N 0.953 120.949 119.950 0.075 0.000 2.456 23 F HA 0.353 4.880 4.527 0.000 0.000 0.298 23 F C 1.529 177.574 175.800 0.408 0.000 1.104 23 F CA -0.044 58.185 58.000 0.381 0.000 1.435 23 F CB -0.351 38.773 39.000 0.206 0.000 1.078 23 F HN 0.217 nan 8.300 nan 0.000 0.546 24 A N 0.667 123.642 122.820 0.259 0.000 2.555 24 A HA 0.432 4.752 4.320 0.000 0.000 0.233 24 A C 0.779 178.353 177.584 -0.016 0.000 1.060 24 A CA 0.867 53.015 52.037 0.184 0.000 0.759 24 A CB -0.961 18.150 19.000 0.184 0.000 0.995 24 A HN 0.937 nan 8.150 nan 0.000 0.506 25 G N -0.984 107.768 108.800 -0.080 0.000 2.340 25 G HA2 0.569 4.529 3.960 0.000 0.000 0.282 25 G HA3 0.569 4.529 3.960 0.000 0.000 0.282 25 G C -0.501 174.144 174.900 -0.426 0.000 1.312 25 G CA -0.167 44.750 45.100 -0.306 0.000 0.942 25 G HN 2.101 nan 8.290 nan 0.000 0.495 26 A N -0.642 121.875 122.820 -0.504 0.000 2.253 26 A HA 0.673 4.993 4.320 0.000 0.000 0.316 26 A C -0.936 176.282 177.584 -0.610 0.000 1.327 26 A CA -0.253 51.509 52.037 -0.458 0.000 0.917 26 A CB 0.032 18.839 19.000 -0.321 0.000 1.162 26 A HN 0.778 nan 8.150 nan 0.000 0.535 27 W N 1.579 122.639 121.300 -0.400 0.000 2.391 27 W HA 0.511 5.171 4.660 0.000 0.000 0.311 27 W C -0.080 176.260 176.519 -0.299 0.000 1.087 27 W CA -0.020 57.153 57.345 -0.286 0.000 1.209 27 W CB 1.038 30.340 29.460 -0.263 0.000 1.273 27 W HN 0.710 nan 8.180 nan 0.000 0.482 28 H N 0.786 119.932 119.070 0.126 0.000 2.502 28 H HA 0.127 4.684 4.556 0.000 0.000 0.327 28 H C -0.263 175.183 175.328 0.198 0.000 1.099 28 H CA -0.742 55.316 56.048 0.017 0.000 1.323 28 H CB 1.190 30.653 29.762 -0.499 0.000 1.450 28 H HN 0.408 nan 8.280 nan 0.000 0.502 29 E N 4.553 125.068 120.200 0.525 0.000 1.893 29 E HA 0.016 4.367 4.350 0.000 0.000 0.269 29 E C 0.433 177.364 176.600 0.552 0.000 1.129 29 E CA -0.333 56.379 56.400 0.519 0.000 0.904 29 E CB 0.081 30.105 29.700 0.540 0.000 1.077 29 E HN 0.558 nan 8.360 nan 0.000 0.407 30 I N 2.757 123.548 120.570 0.368 0.000 2.315 30 I HA -0.055 4.115 4.170 0.000 0.000 0.248 30 I C 1.054 177.329 176.117 0.263 0.000 1.117 30 I CA 1.110 62.593 61.300 0.305 0.000 1.404 30 I CB -1.120 36.968 38.000 0.147 0.000 1.071 30 I HN 0.497 nan 8.210 nan 0.000 0.419 31 A N 0.397 123.341 122.820 0.207 0.000 2.601 31 A HA 0.664 4.984 4.320 0.000 0.000 0.291 31 A C -0.702 177.031 177.584 0.249 0.000 1.075 31 A CA -0.641 51.502 52.037 0.176 0.000 0.671 31 A CB 1.780 20.801 19.000 0.034 0.000 1.277 31 A HN 0.202 nan 8.150 nan 0.000 0.417 32 K N 0.404 121.003 120.400 0.331 0.000 2.548 32 K HA 0.783 5.103 4.320 0.000 0.000 0.282 32 K C -1.474 175.223 176.600 0.162 0.000 1.006 32 K CA -0.902 55.531 56.287 0.243 0.000 0.892 32 K CB 1.174 33.657 32.500 -0.029 0.000 1.499 32 K HN 0.497 nan 8.250 nan 0.000 0.433 33 L N 1.255 122.372 121.223 -0.178 0.000 2.399 33 L HA 0.399 4.739 4.340 0.000 0.000 0.266 33 L C -2.091 174.667 176.870 -0.186 0.000 1.114 33 L CA -2.275 52.392 54.840 -0.289 0.000 0.804 33 L CB 0.798 42.603 42.059 -0.423 0.000 1.146 33 L HN 0.493 nan 8.230 nan 0.000 0.451 34 P HA 0.026 nan 4.420 nan 0.000 0.264 34 P C -0.907 176.381 177.300 -0.019 0.000 1.183 34 P CA 0.069 63.130 63.100 -0.067 0.000 0.763 34 P CB 0.500 32.160 31.700 -0.066 0.000 0.807 35 L N 3.168 124.387 121.223 -0.006 0.000 2.504 35 L HA 0.299 4.639 4.340 0.000 0.000 0.265 35 L C 1.107 177.982 176.870 0.008 0.000 0.975 35 L CA -0.515 54.319 54.840 -0.010 0.000 0.864 35 L CB 1.248 43.263 42.059 -0.074 0.000 1.212 35 L HN 0.105 nan 8.230 nan 0.000 0.416 36 E N 2.578 122.785 120.200 0.011 0.000 2.113 36 E HA -0.323 4.027 4.350 0.000 0.000 0.210 36 E C 1.389 178.002 176.600 0.021 0.000 1.040 36 E CA 2.633 59.041 56.400 0.013 0.000 0.847 36 E CB 0.118 29.828 29.700 0.017 0.000 0.755 36 E HN 0.895 nan 8.360 nan 0.000 0.459 37 N N 0.068 118.786 118.700 0.029 0.000 2.453 37 N HA -0.186 4.554 4.740 0.000 0.000 0.183 37 N C 0.944 176.546 175.510 0.153 0.000 1.041 37 N CA 1.674 54.761 53.050 0.061 0.000 0.900 37 N CB -0.195 38.311 38.487 0.031 0.000 0.961 37 N HN 0.562 nan 8.380 nan 0.000 0.443 38 E N -2.057 118.237 120.200 0.157 0.000 2.714 38 E HA 0.217 4.568 4.350 0.000 0.000 0.219 38 E C 0.410 177.045 176.600 0.057 0.000 0.979 38 E CA -0.476 56.080 56.400 0.261 0.000 1.092 38 E CB -0.151 29.818 29.700 0.448 0.000 1.049 38 E HN -0.035 nan 8.360 nan 0.000 0.487 39 N N 1.648 120.354 118.700 0.010 0.000 2.192 39 N HA -0.174 4.566 4.740 0.000 0.000 0.188 39 N C 1.433 176.877 175.510 -0.109 0.000 1.013 39 N CA 1.276 54.305 53.050 -0.035 0.000 0.863 39 N CB 0.011 38.481 38.487 -0.029 0.000 0.990 39 N HN 0.408 nan 8.380 nan 0.000 0.430 40 Q N -0.343 119.348 119.800 -0.183 0.000 2.424 40 Q HA 0.132 4.472 4.340 0.000 0.000 0.204 40 Q C 0.688 176.432 176.000 -0.426 0.000 0.933 40 Q CA -0.026 55.629 55.803 -0.247 0.000 0.929 40 Q CB 0.272 28.885 28.738 -0.210 0.000 1.037 40 Q HN 0.206 nan 8.270 nan 0.000 0.511 41 G N 0.930 109.264 108.800 -0.776 0.000 2.503 41 G HA2 0.240 4.201 3.960 0.000 0.000 0.257 41 G HA3 0.240 4.201 3.960 0.000 0.000 0.257 41 G C -0.335 174.308 174.900 -0.428 0.000 1.214 41 G CA -0.286 44.133 45.100 -1.135 0.000 0.839 41 G HN -0.041 nan 8.290 nan 0.000 0.559 42 K N -0.109 120.134 120.400 -0.262 0.000 2.433 42 K HA 0.405 4.725 4.320 0.000 0.000 0.252 42 K C 0.021 176.532 176.600 -0.149 0.000 1.015 42 K CA -0.699 55.473 56.287 -0.191 0.000 0.860 42 K CB 1.806 34.199 32.500 -0.178 0.000 1.359 42 K HN 0.714 nan 8.250 nan 0.000 0.452 43 c N 1.645 119.985 118.600 -0.434 0.000 4.268 43 c HA -0.137 4.433 4.570 0.000 0.000 0.299 43 c C 0.127 174.262 174.090 0.075 0.000 1.429 43 c CA 0.532 56.611 56.329 -0.418 0.000 2.018 43 c CB -2.782 39.716 42.510 -0.019 0.000 1.277 43 c HN 0.704 nan 8.230 nan 0.000 0.767 44 T N 2.457 117.081 114.554 0.117 0.000 2.799 44 T HA 0.518 4.868 4.350 0.000 0.000 0.296 44 T C 0.094 175.064 174.700 0.450 0.000 0.947 44 T CA 0.629 62.950 62.100 0.367 0.000 1.141 44 T CB 0.487 69.592 68.868 0.394 0.000 0.891 44 T HN 0.533 nan 8.240 nan 0.000 0.533 45 I N 1.998 122.726 120.570 0.265 0.000 2.619 45 I HA 0.606 4.776 4.170 0.000 0.000 0.292 45 I C -0.279 175.846 176.117 0.013 0.000 1.100 45 I CA -1.322 60.045 61.300 0.111 0.000 1.043 45 I CB 2.057 40.074 38.000 0.029 0.000 1.239 45 I HN 0.586 nan 8.210 nan 0.000 0.420 46 A N 4.779 127.564 122.820 -0.059 0.000 2.287 46 A HA 0.601 4.921 4.320 0.000 0.000 0.317 46 A C -0.649 176.724 177.584 -0.352 0.000 1.220 46 A CA -0.425 51.506 52.037 -0.176 0.000 0.835 46 A CB 1.044 19.913 19.000 -0.220 0.000 1.180 46 A HN 0.775 nan 8.150 nan 0.000 0.500 47 E N 2.362 122.430 120.200 -0.219 0.000 2.165 47 E HA 0.517 4.867 4.350 0.000 0.000 0.266 47 E C -1.752 174.817 176.600 -0.052 0.000 0.889 47 E CA -0.444 55.846 56.400 -0.184 0.000 0.756 47 E CB 0.869 30.571 29.700 0.004 0.000 1.131 47 E HN 0.593 nan 8.360 nan 0.000 0.411 48 Y N 2.775 123.142 120.300 0.112 0.000 2.335 48 Y HA 0.402 4.953 4.550 0.000 0.000 0.338 48 Y C 0.256 176.201 175.900 0.075 0.000 0.977 48 Y CA -1.047 57.117 58.100 0.108 0.000 1.114 48 Y CB 1.355 39.886 38.460 0.120 0.000 1.182 48 Y HN 0.259 nan 8.280 nan 0.000 0.463 49 K N 2.670 123.218 120.400 0.246 0.000 2.270 49 K HA 0.395 4.715 4.320 0.000 0.000 0.255 49 K C -1.869 174.869 176.600 0.230 0.000 0.936 49 K CA -0.893 55.496 56.287 0.170 0.000 0.809 49 K CB 1.892 34.462 32.500 0.116 0.000 1.131 49 K HN 0.637 nan 8.250 nan 0.000 0.427 50 Y N 2.009 122.330 120.300 0.035 0.000 2.462 50 Y HA 0.224 4.775 4.550 0.000 0.000 0.346 50 Y C 0.065 175.962 175.900 -0.005 0.000 0.976 50 Y CA -0.857 57.252 58.100 0.014 0.000 1.044 50 Y CB 1.800 40.264 38.460 0.008 0.000 1.230 50 Y HN 0.664 nan 8.280 nan 0.000 0.455 51 D N 1.976 122.194 120.400 -0.304 0.000 2.338 51 D HA 0.227 4.867 4.640 0.000 0.000 0.224 51 D C 1.415 177.304 176.300 -0.685 0.000 0.967 51 D CA 1.656 55.436 54.000 -0.367 0.000 0.896 51 D CB 0.693 41.381 40.800 -0.188 0.000 1.028 51 D HN 0.917 nan 8.370 nan 0.000 0.493 52 G N 0.160 108.205 108.800 -1.259 0.000 2.421 52 G HA2 -0.187 3.773 3.960 0.000 0.000 0.188 52 G HA3 -0.187 3.773 3.960 0.000 0.000 0.188 52 G C 1.059 175.766 174.900 -0.321 0.000 1.001 52 G CA 0.376 44.870 45.100 -1.010 0.000 0.693 52 G HN 0.281 nan 8.290 nan 0.000 0.479 53 K N -0.298 119.981 120.400 -0.202 0.000 2.504 53 K HA 0.302 4.622 4.320 0.000 0.000 0.203 53 K C 0.420 177.069 176.600 0.082 0.000 1.350 53 K CA 0.194 56.477 56.287 -0.007 0.000 0.953 53 K CB 0.628 33.102 32.500 -0.043 0.000 1.243 53 K HN 0.132 nan 8.250 nan 0.000 0.534 54 K N 0.566 121.002 120.400 0.060 0.000 2.427 54 K HA 0.541 4.861 4.320 0.000 0.000 0.252 54 K C -1.966 174.766 176.600 0.220 0.000 0.931 54 K CA -0.661 55.698 56.287 0.120 0.000 0.793 54 K CB 2.156 34.684 32.500 0.047 0.000 1.211 54 K HN 0.089 nan 8.250 nan 0.000 0.426 55 A N 1.816 124.753 122.820 0.195 0.000 2.365 55 A HA 0.689 5.009 4.320 0.000 0.000 0.318 55 A C -0.991 176.648 177.584 0.093 0.000 1.091 55 A CA -0.614 51.532 52.037 0.181 0.000 0.763 55 A CB 1.391 20.447 19.000 0.093 0.000 1.248 55 A HN 0.759 nan 8.150 nan 0.000 0.442 56 S N 0.179 115.949 115.700 0.117 0.000 2.632 56 S HA 0.818 5.289 4.470 0.000 0.000 0.289 56 S C -0.864 173.851 174.600 0.192 0.000 1.115 56 S CA -0.417 57.847 58.200 0.108 0.000 0.889 56 S CB 1.356 64.618 63.200 0.104 0.000 1.116 56 S HN 2.080 nan 8.310 nan 0.000 0.486 57 V N 1.267 121.308 119.914 0.212 0.000 2.735 57 V HA 0.780 4.900 4.120 0.000 0.000 0.310 57 V C -2.209 174.112 176.094 0.378 0.000 1.061 57 V CA -0.767 61.753 62.300 0.366 0.000 0.913 57 V CB 1.876 33.973 31.823 0.456 0.000 1.005 57 V HN 1.055 nan 8.190 nan 0.000 0.428 58 Y N 6.119 126.544 120.300 0.208 0.000 2.327 58 Y HA 0.634 5.184 4.550 0.000 0.000 0.325 58 Y C -0.533 175.424 175.900 0.095 0.000 0.999 58 Y CA -0.576 57.611 58.100 0.145 0.000 1.195 58 Y CB 1.340 39.836 38.460 0.059 0.000 1.132 58 Y HN 0.771 nan 8.280 nan 0.000 0.455 59 N N 3.278 121.782 118.700 -0.327 0.000 2.361 59 N HA 0.606 5.346 4.740 0.000 0.000 0.302 59 N C -1.316 173.897 175.510 -0.494 0.000 1.074 59 N CA -0.364 52.509 53.050 -0.295 0.000 0.850 59 N CB 2.074 40.416 38.487 -0.242 0.000 1.228 59 N HN 0.655 nan 8.380 nan 0.000 0.491 60 S N 0.349 115.867 115.700 -0.302 0.000 2.570 60 S HA 0.843 5.313 4.470 0.000 0.000 0.270 60 S C -1.308 173.270 174.600 -0.037 0.000 1.149 60 S CA -0.796 57.263 58.200 -0.235 0.000 0.837 60 S CB 1.436 64.588 63.200 -0.080 0.000 1.124 60 S HN 0.374 nan 8.310 nan 0.000 0.465 61 F N -1.212 118.744 119.950 0.010 0.000 2.779 61 F HA 0.854 5.381 4.527 0.000 0.000 0.316 61 F C -2.097 173.705 175.800 0.003 0.000 1.164 61 F CA -1.798 56.213 58.000 0.019 0.000 0.924 61 F CB 0.430 39.443 39.000 0.022 0.000 1.348 61 F HN 0.516 nan 8.300 nan 0.000 0.467 62 V N 1.442 121.530 119.914 0.289 0.000 2.487 62 V HA 0.719 4.840 4.120 0.000 0.000 0.298 62 V C -0.782 175.296 176.094 -0.027 0.000 1.028 62 V CA -0.604 61.780 62.300 0.139 0.000 0.860 62 V CB 1.498 33.403 31.823 0.137 0.000 0.991 62 V HN 0.860 nan 8.190 nan 0.000 0.427 63 S N 3.212 118.909 115.700 -0.004 0.000 2.647 63 S HA 0.414 4.884 4.470 0.000 0.000 0.300 63 S C 0.007 174.599 174.600 -0.013 0.000 1.129 63 S CA -0.889 57.265 58.200 -0.077 0.000 1.029 63 S CB 0.890 64.015 63.200 -0.125 0.000 1.007 63 S HN 0.941 nan 8.310 nan 0.000 0.484 64 N N 2.105 120.794 118.700 -0.019 0.000 2.699 64 N HA -0.221 4.520 4.740 0.000 0.000 0.256 64 N C 0.922 176.455 175.510 0.038 0.000 0.993 64 N CA 0.699 53.751 53.050 0.002 0.000 0.759 64 N CB -1.187 37.293 38.487 -0.012 0.000 0.906 64 N HN 1.249 nan 8.380 nan 0.000 0.541 65 G N -2.789 106.054 108.800 0.072 0.000 2.179 65 G HA2 -0.311 3.649 3.960 0.000 0.000 0.260 65 G HA3 -0.311 3.649 3.960 0.000 0.000 0.260 65 G C 0.084 175.092 174.900 0.179 0.000 0.977 65 G CA 0.321 45.494 45.100 0.122 0.000 0.641 65 G HN 0.503 nan 8.290 nan 0.000 0.533 66 V N 1.033 121.030 119.914 0.137 0.000 2.459 66 V HA 0.550 4.670 4.120 0.000 0.000 0.295 66 V C 0.434 176.603 176.094 0.124 0.000 1.029 66 V CA -1.030 61.356 62.300 0.145 0.000 0.874 66 V CB 1.940 33.816 31.823 0.089 0.000 0.985 66 V HN 0.242 nan 8.190 nan 0.000 0.438 67 K N 4.245 124.669 120.400 0.040 0.000 2.268 67 K HA 0.372 4.692 4.320 0.000 0.000 0.276 67 K C -0.326 176.358 176.600 0.141 0.000 1.080 67 K CA -0.247 55.989 56.287 -0.085 0.000 0.910 67 K CB 0.651 32.723 32.500 -0.714 0.000 1.163 67 K HN 0.760 nan 8.250 nan 0.000 0.465 68 E N 3.715 124.051 120.200 0.227 0.000 2.216 68 E HA 0.208 4.558 4.350 0.000 0.000 0.279 68 E C -0.934 175.696 176.600 0.050 0.000 0.997 68 E CA -0.640 55.886 56.400 0.210 0.000 0.817 68 E CB 0.928 30.790 29.700 0.269 0.000 1.096 68 E HN 0.474 nan 8.360 nan 0.000 0.393 69 Y N -0.341 119.844 120.300 -0.190 0.000 2.644 69 Y HA 0.719 5.270 4.550 0.000 0.000 0.338 69 Y C -1.032 174.643 175.900 -0.374 0.000 1.119 69 Y CA -1.470 56.389 58.100 -0.401 0.000 1.060 69 Y CB 1.419 39.589 38.460 -0.485 0.000 1.294 69 Y HN 0.292 nan 8.280 nan 0.000 0.472 70 M N 1.698 121.085 119.600 -0.356 0.000 2.378 70 M HA 0.399 4.879 4.480 0.000 0.000 0.289 70 M C -1.709 174.572 176.300 -0.032 0.000 1.136 70 M CA -0.514 54.602 55.300 -0.308 0.000 0.917 70 M CB 2.998 35.255 32.600 -0.573 0.000 1.669 70 M HN 0.701 nan 8.290 nan 0.000 0.461 71 E N 1.192 121.478 120.200 0.144 0.000 2.187 71 E HA 0.795 5.145 4.350 0.000 0.000 0.268 71 E C -0.394 176.391 176.600 0.309 0.000 0.896 71 E CA -0.724 55.843 56.400 0.278 0.000 0.766 71 E CB 2.674 32.520 29.700 0.243 0.000 1.142 71 E HN 0.856 nan 8.360 nan 0.000 0.408 72 G N 2.065 110.975 108.800 0.184 0.000 2.682 72 G HA2 0.272 4.232 3.960 0.000 0.000 0.303 72 G HA3 0.272 4.232 3.960 0.000 0.000 0.303 72 G C -1.372 173.418 174.900 -0.184 0.000 1.341 72 G CA -0.614 44.358 45.100 -0.213 0.000 0.784 72 G HN 0.381 nan 8.290 nan 0.000 0.497 73 D N -0.226 120.005 120.400 -0.282 0.000 2.217 73 D HA 0.576 5.216 4.640 0.000 0.000 0.248 73 D C -0.706 175.492 176.300 -0.171 0.000 1.008 73 D CA -0.118 53.789 54.000 -0.155 0.000 0.914 73 D CB 2.708 43.436 40.800 -0.120 0.000 1.182 73 D HN 0.277 nan 8.370 nan 0.000 0.451 74 L N 0.659 121.834 121.223 -0.080 0.000 2.408 74 L HA 0.471 4.811 4.340 0.000 0.000 0.268 74 L C -0.954 175.884 176.870 -0.052 0.000 0.986 74 L CA -0.363 54.434 54.840 -0.072 0.000 0.820 74 L CB 2.152 44.156 42.059 -0.093 0.000 1.303 74 L HN 0.352 nan 8.230 nan 0.000 0.411 75 E N 3.323 123.502 120.200 -0.035 0.000 2.412 75 E HA 0.365 4.715 4.350 0.000 0.000 0.279 75 E C -1.377 175.216 176.600 -0.011 0.000 0.984 75 E CA -0.879 55.502 56.400 -0.032 0.000 0.788 75 E CB 2.138 31.822 29.700 -0.028 0.000 1.277 75 E HN 0.405 nan 8.360 nan 0.000 0.455 76 I N 2.035 122.590 120.570 -0.025 0.000 2.588 76 I HA 0.136 4.306 4.170 0.000 0.000 0.283 76 I C 0.784 176.875 176.117 -0.043 0.000 1.119 76 I CA 0.124 61.414 61.300 -0.016 0.000 1.419 76 I CB 0.325 38.314 38.000 -0.019 0.000 1.394 76 I HN 0.598 nan 8.210 nan 0.000 0.562 77 A N 9.210 131.980 122.820 -0.083 0.000 2.540 77 A HA 0.216 4.536 4.320 0.000 0.000 0.239 77 A C -1.182 176.364 177.584 -0.063 0.000 1.061 77 A CA -0.755 51.219 52.037 -0.104 0.000 0.758 77 A CB -0.457 18.426 19.000 -0.195 0.000 0.991 77 A HN 0.607 nan 8.150 nan 0.000 0.502 78 P HA -0.234 nan 4.420 nan 0.000 0.216 78 P C 0.887 178.237 177.300 0.083 0.000 1.154 78 P CA 1.857 64.974 63.100 0.029 0.000 0.865 78 P CB -0.065 31.655 31.700 0.035 0.000 0.789 79 D N 0.119 120.530 120.400 0.018 0.000 2.149 79 D HA -0.088 4.552 4.640 0.000 0.000 0.201 79 D C 1.760 178.088 176.300 0.046 0.000 0.972 79 D CA 1.376 55.399 54.000 0.038 0.000 0.835 79 D CB -1.116 39.653 40.800 -0.052 0.000 0.966 79 D HN 0.137 nan 8.370 nan 0.000 0.476 80 A N 0.601 123.389 122.820 -0.054 0.000 2.172 80 A HA -0.102 4.218 4.320 0.000 0.000 0.216 80 A C 2.131 179.695 177.584 -0.033 0.000 1.154 80 A CA 0.928 52.917 52.037 -0.079 0.000 0.701 80 A CB -0.520 18.382 19.000 -0.164 0.000 0.789 80 A HN 0.189 nan 8.150 nan 0.000 0.465 81 K N -1.580 118.805 120.400 -0.025 0.000 2.148 81 K HA -0.109 4.211 4.320 0.000 0.000 0.204 81 K C 1.454 177.923 176.600 -0.218 0.000 1.050 81 K CA 1.592 57.800 56.287 -0.130 0.000 0.942 81 K CB -0.250 32.124 32.500 -0.211 0.000 0.724 81 K HN 0.666 nan 8.250 nan 0.000 0.446 82 Y N 0.001 120.281 120.300 -0.035 0.000 2.314 82 Y HA -0.119 4.431 4.550 0.000 0.000 0.294 82 Y C 2.658 178.543 175.900 -0.025 0.000 1.119 82 Y CA 1.308 59.392 58.100 -0.027 0.000 1.179 82 Y CB -0.015 38.426 38.460 -0.030 0.000 1.025 82 Y HN 0.150 nan 8.280 nan 0.000 0.541 83 T N -3.817 110.806 114.554 0.115 0.000 3.057 83 T HA 0.061 4.411 4.350 0.000 0.000 0.254 83 T C 0.792 175.507 174.700 0.026 0.000 1.094 83 T CA 0.342 62.474 62.100 0.054 0.000 1.088 83 T CB 0.055 68.932 68.868 0.015 0.000 0.934 83 T HN 0.057 nan 8.240 nan 0.000 0.497 84 K N 0.326 120.733 120.400 0.013 0.000 3.391 84 K HA -0.151 4.169 4.320 0.000 0.000 0.307 84 K C -0.157 176.476 176.600 0.054 0.000 1.304 84 K CA 0.637 56.943 56.287 0.031 0.000 0.904 84 K CB -2.365 30.156 32.500 0.035 0.000 1.293 84 K HN 0.660 nan 8.250 nan 0.000 0.470 85 Q N -0.086 119.705 119.800 -0.015 0.000 2.317 85 Q HA 0.440 4.780 4.340 0.000 0.000 0.229 85 Q C 0.993 176.864 176.000 -0.215 0.000 0.984 85 Q CA 0.278 56.036 55.803 -0.074 0.000 0.911 85 Q CB 0.675 29.339 28.738 -0.124 0.000 1.217 85 Q HN 0.319 nan 8.270 nan 0.000 0.501 86 G N 1.615 110.180 108.800 -0.392 0.000 2.639 86 G HA2 0.294 4.254 3.960 0.000 0.000 0.312 86 G HA3 0.294 4.254 3.960 0.000 0.000 0.312 86 G C -0.715 173.704 174.900 -0.801 0.000 0.911 86 G CA -0.056 44.414 45.100 -1.050 0.000 1.410 86 G HN 0.281 nan 8.290 nan 0.000 0.469 87 K N 1.981 121.957 120.400 -0.707 0.000 2.553 87 K HA 0.455 4.776 4.320 0.000 0.000 0.250 87 K C -1.555 174.829 176.600 -0.359 0.000 0.953 87 K CA -0.888 55.042 56.287 -0.594 0.000 0.800 87 K CB 1.747 33.818 32.500 -0.715 0.000 1.243 87 K HN 0.569 nan 8.250 nan 0.000 0.435 88 Y N -0.308 119.752 120.300 -0.400 0.000 2.609 88 Y HA 0.743 5.293 4.550 0.000 0.000 0.342 88 Y C -1.384 174.399 175.900 -0.195 0.000 1.058 88 Y CA -1.215 56.717 58.100 -0.279 0.000 1.055 88 Y CB 1.252 39.543 38.460 -0.283 0.000 1.292 88 Y HN 0.026 nan 8.280 nan 0.000 0.476 89 V N 3.427 123.328 119.914 -0.021 0.000 2.555 89 V HA 0.480 4.600 4.120 0.000 0.000 0.302 89 V C -0.396 175.684 176.094 -0.024 0.000 1.038 89 V CA -0.934 61.327 62.300 -0.065 0.000 0.887 89 V CB 1.608 33.397 31.823 -0.058 0.000 0.991 89 V HN 0.848 nan 8.190 nan 0.000 0.434 90 M N 3.316 122.878 119.600 -0.064 0.000 2.181 90 M HA 0.476 4.956 4.480 0.000 0.000 0.323 90 M C -0.647 175.443 176.300 -0.350 0.000 1.004 90 M CA -0.181 55.004 55.300 -0.191 0.000 0.941 90 M CB 2.078 34.674 32.600 -0.008 0.000 1.579 90 M HN 0.595 nan 8.290 nan 0.000 0.427 91 T N 3.656 117.889 114.554 -0.534 0.000 2.792 91 T HA 0.690 5.040 4.350 0.000 0.000 0.280 91 T C -1.029 173.251 174.700 -0.700 0.000 0.990 91 T CA -0.294 61.561 62.100 -0.409 0.000 0.960 91 T CB 0.634 69.372 68.868 -0.216 0.000 0.939 91 T HN 0.269 nan 8.240 nan 0.000 0.439 92 F N 1.871 121.801 119.950 -0.034 0.000 2.546 92 F HA 0.585 5.113 4.527 0.000 0.000 0.320 92 F C 0.457 176.067 175.800 -0.316 0.000 1.076 92 F CA -1.149 56.737 58.000 -0.190 0.000 0.928 92 F CB 1.876 40.769 39.000 -0.178 0.000 1.189 92 F HN 0.197 nan 8.300 nan 0.000 0.465 93 K N 2.526 122.720 120.400 -0.344 0.000 2.345 93 K HA 0.561 4.882 4.320 0.000 0.000 0.255 93 K C -1.693 174.509 176.600 -0.663 0.000 0.934 93 K CA -0.552 55.542 56.287 -0.322 0.000 0.801 93 K CB 1.794 34.208 32.500 -0.143 0.000 1.137 93 K HN 0.400 nan 8.250 nan 0.000 0.424 94 F N 1.987 121.963 119.950 0.042 0.000 2.359 94 F HA 0.284 4.811 4.527 0.000 0.000 0.369 94 F C 1.182 177.003 175.800 0.034 0.000 1.084 94 F CA -0.226 57.780 58.000 0.010 0.000 1.096 94 F CB 1.200 40.192 39.000 -0.014 0.000 1.335 94 F HN 0.921 nan 8.300 nan 0.000 0.457 95 G N 2.457 111.327 108.800 0.116 0.000 2.596 95 G HA2 -0.423 3.537 3.960 0.000 0.000 0.304 95 G HA3 -0.423 3.537 3.960 0.000 0.000 0.304 95 G C 0.841 175.798 174.900 0.094 0.000 1.189 95 G CA 0.686 45.852 45.100 0.109 0.000 0.986 95 G HN 0.466 nan 8.290 nan 0.000 0.548 96 Q N 0.448 120.314 119.800 0.110 0.000 2.424 96 Q HA 0.234 4.574 4.340 0.000 0.000 0.204 96 Q C 1.617 177.685 176.000 0.113 0.000 0.933 96 Q CA 0.792 56.648 55.803 0.089 0.000 0.929 96 Q CB 0.174 28.958 28.738 0.077 0.000 1.037 96 Q HN 0.533 nan 8.270 nan 0.000 0.511 97 R N 0.130 120.733 120.500 0.171 0.000 2.298 97 R HA 0.313 4.653 4.340 0.000 0.000 0.310 97 R C -1.230 175.216 176.300 0.244 0.000 1.068 97 R CA -0.100 56.121 56.100 0.202 0.000 0.957 97 R CB 0.611 31.046 30.300 0.225 0.000 1.003 97 R HN -0.077 nan 8.270 nan 0.000 0.454 98 V N 5.962 125.983 119.914 0.178 0.000 2.417 98 V HA 0.329 4.450 4.120 0.000 0.000 0.291 98 V C -0.476 175.728 176.094 0.184 0.000 1.024 98 V CA -0.686 61.707 62.300 0.155 0.000 0.861 98 V CB 1.867 33.738 31.823 0.079 0.000 0.985 98 V HN 0.539 nan 8.190 nan 0.000 0.436 99 V N 5.153 125.217 119.914 0.250 0.000 2.513 99 V HA 0.514 4.634 4.120 0.000 0.000 0.299 99 V C -0.200 176.000 176.094 0.177 0.000 1.035 99 V CA -0.763 61.690 62.300 0.254 0.000 0.889 99 V CB 2.112 34.195 31.823 0.433 0.000 0.988 99 V HN 0.853 nan 8.190 nan 0.000 0.440 100 N N 5.491 124.264 118.700 0.121 0.000 2.696 100 N HA 0.432 5.172 4.740 0.000 0.000 0.246 100 N C -0.951 174.603 175.510 0.073 0.000 1.057 100 N CA -0.290 52.798 53.050 0.063 0.000 0.867 100 N CB 1.785 40.292 38.487 0.033 0.000 1.141 100 N HN 0.499 nan 8.380 nan 0.000 0.517 101 L N 1.120 122.398 121.223 0.092 0.000 2.326 101 L HA 0.490 4.830 4.340 0.000 0.000 0.278 101 L C 0.223 177.077 176.870 -0.026 0.000 1.092 101 L CA -0.762 54.124 54.840 0.076 0.000 0.810 101 L CB 1.191 43.336 42.059 0.144 0.000 1.153 101 L HN 0.023 nan 8.230 nan 0.000 0.439 102 V N 3.407 123.305 119.914 -0.027 0.000 2.320 102 V HA 0.280 4.400 4.120 0.000 0.000 0.268 102 V C -2.289 173.765 176.094 -0.067 0.000 1.021 102 V CA -1.375 60.867 62.300 -0.096 0.000 0.813 102 V CB 1.028 32.863 31.823 0.021 0.000 1.054 102 V HN 0.608 nan 8.190 nan 0.000 0.444 103 P HA 0.318 nan 4.420 nan 0.000 0.284 103 P C -1.110 176.102 177.300 -0.147 0.000 1.253 103 P CA -0.310 62.631 63.100 -0.265 0.000 0.800 103 P CB 0.663 32.003 31.700 -0.600 0.000 0.961 104 W N 1.761 122.950 121.300 -0.186 0.000 2.433 104 W HA 0.388 5.048 4.660 0.000 0.000 0.315 104 W C -0.732 175.702 176.519 -0.142 0.000 1.087 104 W CA -0.503 56.749 57.345 -0.156 0.000 1.205 104 W CB 0.862 30.337 29.460 0.025 0.000 1.288 104 W HN -0.010 nan 8.180 nan 0.000 0.504 105 V N 5.996 125.858 119.914 -0.088 0.000 2.334 105 V HA 0.071 4.191 4.120 0.000 0.000 0.267 105 V C 1.124 177.155 176.094 -0.106 0.000 1.040 105 V CA -0.281 61.940 62.300 -0.132 0.000 0.866 105 V CB 0.425 32.018 31.823 -0.383 0.000 1.019 105 V HN 0.620 nan 8.190 nan 0.000 0.468 106 L N 3.496 124.654 121.223 -0.109 0.000 2.109 106 L HA 0.280 4.620 4.340 0.000 0.000 0.207 106 L C 1.003 177.837 176.870 -0.060 0.000 1.086 106 L CA 1.317 55.996 54.840 -0.269 0.000 0.760 106 L CB -0.075 41.512 42.059 -0.786 0.000 0.910 106 L HN 0.776 nan 8.230 nan 0.000 0.437 107 A N -1.417 121.420 122.820 0.028 0.000 2.599 107 A HA 0.616 4.936 4.320 0.000 0.000 0.294 107 A C -0.753 176.869 177.584 0.062 0.000 1.055 107 A CA -0.234 51.895 52.037 0.154 0.000 0.683 107 A CB 1.862 21.101 19.000 0.399 0.000 1.278 107 A HN -0.105 nan 8.150 nan 0.000 0.412 108 T N -0.169 114.304 114.554 -0.133 0.000 2.893 108 T HA 0.480 4.830 4.350 0.000 0.000 0.337 108 T C -1.389 172.941 174.700 -0.616 0.000 1.587 108 T CA 0.363 62.121 62.100 -0.570 0.000 1.066 108 T CB 1.342 69.949 68.868 -0.436 0.000 1.414 108 T HN 1.057 nan 8.240 nan 0.000 0.488 109 D N 1.580 121.513 120.400 -0.778 0.000 2.395 109 D HA 0.149 4.789 4.640 0.000 0.000 0.213 109 D C 0.871 177.206 176.300 0.059 0.000 1.110 109 D CA -0.047 53.826 54.000 -0.212 0.000 0.835 109 D CB -0.366 40.445 40.800 0.017 0.000 0.965 109 D HN 0.687 nan 8.370 nan 0.000 0.505 110 Y N 0.353 120.712 120.300 0.098 0.000 2.902 110 Y HA -0.393 4.157 4.550 0.000 0.000 0.486 110 Y C 1.743 177.738 175.900 0.158 0.000 1.163 110 Y CA 1.947 60.194 58.100 0.244 0.000 2.765 110 Y CB -1.295 37.264 38.460 0.165 0.000 0.870 110 Y HN 0.115 nan 8.280 nan 0.000 0.536 111 K N -0.141 120.391 120.400 0.220 0.000 2.314 111 K HA 0.174 4.494 4.320 0.000 0.000 0.198 111 K C 0.902 177.528 176.600 0.044 0.000 1.045 111 K CA 1.232 57.568 56.287 0.081 0.000 0.988 111 K CB 0.002 32.550 32.500 0.079 0.000 0.783 111 K HN 0.562 nan 8.250 nan 0.000 0.484 112 N N -0.672 118.114 118.700 0.144 0.000 2.372 112 N HA 0.027 4.767 4.740 0.000 0.000 0.242 112 N C 0.033 175.789 175.510 0.409 0.000 1.124 112 N CA 0.167 53.336 53.050 0.198 0.000 0.824 112 N CB 0.835 39.485 38.487 0.271 0.000 1.468 112 N HN 0.160 nan 8.380 nan 0.000 0.470 113 Y N -0.282 120.254 120.300 0.393 0.000 2.615 113 Y HA 0.831 5.381 4.550 0.000 0.000 0.341 113 Y C -1.704 174.327 175.900 0.218 0.000 1.089 113 Y CA -1.563 56.762 58.100 0.374 0.000 1.049 113 Y CB 1.255 39.828 38.460 0.188 0.000 1.296 113 Y HN -0.013 nan 8.280 nan 0.000 0.470 114 A N 2.384 125.241 122.820 0.061 0.000 2.520 114 A HA 0.777 5.097 4.320 0.000 0.000 0.298 114 A C -1.910 175.763 177.584 0.149 0.000 1.051 114 A CA -0.795 51.169 52.037 -0.121 0.000 0.690 114 A CB 1.180 19.891 19.000 -0.481 0.000 1.281 114 A HN 0.764 nan 8.150 nan 0.000 0.402 115 I N 2.545 123.226 120.570 0.184 0.000 2.390 115 I HA 0.277 4.447 4.170 0.000 0.000 0.283 115 I C -0.220 175.995 176.117 0.164 0.000 1.016 115 I CA -0.158 61.264 61.300 0.205 0.000 1.151 115 I CB 1.412 39.534 38.000 0.204 0.000 1.293 115 I HN 0.658 nan 8.210 nan 0.000 0.458 116 N N 5.462 124.339 118.700 0.294 0.000 2.430 116 N HA 0.600 5.340 4.740 0.000 0.000 0.298 116 N C -1.460 174.428 175.510 0.629 0.000 1.130 116 N CA -0.676 52.590 53.050 0.360 0.000 0.894 116 N CB 2.500 41.136 38.487 0.249 0.000 1.209 116 N HN 0.474 nan 8.380 nan 0.000 0.503 117 Y N 0.885 121.405 120.300 0.366 0.000 2.689 117 Y HA 0.353 4.904 4.550 0.000 0.000 0.333 117 Y C -1.914 174.126 175.900 0.233 0.000 1.208 117 Y CA -0.842 57.453 58.100 0.326 0.000 1.055 117 Y CB 1.553 40.028 38.460 0.026 0.000 1.304 117 Y HN 0.670 nan 8.280 nan 0.000 0.455 118 N N 1.862 120.247 118.700 -0.524 0.000 2.710 118 N HA 0.395 5.135 4.740 0.000 0.000 0.257 118 N C -2.372 172.615 175.510 -0.872 0.000 1.327 118 N CA -0.389 52.343 53.050 -0.530 0.000 0.861 118 N CB 1.768 40.251 38.487 -0.006 0.000 1.532 118 N HN 0.892 nan 8.380 nan 0.000 0.499 119 c N 1.388 119.639 118.600 -0.581 0.000 2.446 119 c HA 0.522 5.092 4.570 0.000 0.000 0.329 119 c C -1.459 172.558 174.090 -0.123 0.000 1.166 119 c CA -0.489 55.616 56.329 -0.373 0.000 1.341 119 c CB 0.246 42.550 42.510 -0.343 0.000 1.970 119 c HN 0.700 nan 8.230 nan 0.000 0.452 120 D N 3.833 124.226 120.400 -0.011 0.000 2.414 120 D HA 0.237 4.877 4.640 0.000 0.000 0.232 120 D C -1.288 175.152 176.300 0.234 0.000 1.070 120 D CA -0.102 53.956 54.000 0.097 0.000 0.839 120 D CB 0.930 41.809 40.800 0.131 0.000 1.079 120 D HN 0.654 nan 8.370 nan 0.000 0.521 121 Y N 4.178 124.544 120.300 0.110 0.000 2.327 121 Y HA 0.235 4.785 4.550 0.000 0.000 0.336 121 Y C -0.323 175.656 175.900 0.132 0.000 1.035 121 Y CA -0.233 57.984 58.100 0.196 0.000 1.165 121 Y CB 0.586 39.149 38.460 0.172 0.000 1.181 121 Y HN 0.357 nan 8.280 nan 0.000 0.494 122 H N 8.889 127.637 119.070 -0.536 0.000 2.690 122 H HA 0.170 4.726 4.556 0.000 0.000 0.280 122 H C -1.851 173.019 175.328 -0.764 0.000 1.138 122 H CA -1.906 53.897 56.048 -0.408 0.000 1.241 122 H CB 1.222 30.922 29.762 -0.102 0.000 1.394 122 H HN 0.617 nan 8.280 nan 0.000 0.489 123 P HA -0.183 nan 4.420 nan 0.000 0.218 123 P C 1.242 178.472 177.300 -0.117 0.000 1.148 123 P CA 1.114 64.051 63.100 -0.272 0.000 0.822 123 P CB 0.295 32.046 31.700 0.085 0.000 0.784 124 D N -0.052 120.299 120.400 -0.081 0.000 2.350 124 D HA -0.148 4.492 4.640 0.000 0.000 0.216 124 D C 1.201 177.459 176.300 -0.070 0.000 0.968 124 D CA 0.980 54.955 54.000 -0.043 0.000 0.894 124 D CB -0.337 40.452 40.800 -0.019 0.000 0.909 124 D HN 0.263 nan 8.370 nan 0.000 0.520 125 K N -0.217 120.118 120.400 -0.108 0.000 2.402 125 K HA 0.104 4.424 4.320 0.000 0.000 0.203 125 K C -0.005 176.527 176.600 -0.113 0.000 1.077 125 K CA -0.383 55.823 56.287 -0.135 0.000 1.051 125 K CB 0.914 33.282 32.500 -0.221 0.000 0.907 125 K HN -0.158 nan 8.250 nan 0.000 0.554 126 K N 0.334 120.658 120.400 -0.127 0.000 3.077 126 K HA -0.215 4.105 4.320 0.000 0.000 0.264 126 K C -0.651 175.987 176.600 0.062 0.000 1.008 126 K CA 0.828 57.104 56.287 -0.018 0.000 0.740 126 K CB -1.721 30.782 32.500 0.005 0.000 1.273 126 K HN 0.350 nan 8.250 nan 0.000 0.477 127 A N 0.745 123.588 122.820 0.039 0.000 2.609 127 A HA 0.748 5.069 4.320 0.000 0.000 0.291 127 A C -0.826 176.960 177.584 0.338 0.000 1.096 127 A CA -0.916 51.241 52.037 0.201 0.000 0.684 127 A CB 1.182 20.238 19.000 0.094 0.000 1.282 127 A HN 0.401 nan 8.150 nan 0.000 0.412 128 H N -0.473 118.780 119.070 0.304 0.000 2.821 128 H HA 0.817 5.373 4.556 0.000 0.000 0.373 128 H C -0.682 174.491 175.328 -0.258 0.000 1.165 128 H CA -0.247 55.894 56.048 0.156 0.000 1.154 128 H CB 1.390 31.275 29.762 0.205 0.000 1.765 128 H HN 0.744 nan 8.280 nan 0.000 0.549 129 S N 2.134 117.460 115.700 -0.625 0.000 2.608 129 S HA 0.580 5.050 4.470 0.000 0.000 0.291 129 S C -0.183 174.023 174.600 -0.656 0.000 1.146 129 S CA -0.892 56.650 58.200 -1.097 0.000 1.043 129 S CB 1.166 63.492 63.200 -1.456 0.000 1.037 129 S HN 0.477 nan 8.310 nan 0.000 0.520 130 I N 2.239 122.377 120.570 -0.720 0.000 2.433 130 I HA 0.417 4.587 4.170 0.000 0.000 0.292 130 I C -0.648 174.886 176.117 -0.972 0.000 1.001 130 I CA -0.503 60.409 61.300 -0.647 0.000 1.119 130 I CB 1.363 39.232 38.000 -0.218 0.000 1.289 130 I HN 0.826 nan 8.210 nan 0.000 0.438 131 H N 3.700 122.485 119.070 -0.474 0.000 2.572 131 H HA 0.873 5.429 4.556 0.000 0.000 0.359 131 H C -0.470 174.458 175.328 -0.666 0.000 1.134 131 H CA -0.745 54.947 56.048 -0.592 0.000 1.187 131 H CB 2.253 31.671 29.762 -0.574 0.000 1.597 131 H HN 0.750 nan 8.280 nan 0.000 0.524 132 A N 2.260 124.653 122.820 -0.712 0.000 2.594 132 A HA 0.575 4.895 4.320 0.000 0.000 0.295 132 A C -1.910 175.541 177.584 -0.221 0.000 1.071 132 A CA -0.761 51.140 52.037 -0.227 0.000 0.685 132 A CB 1.657 20.730 19.000 0.121 0.000 1.285 132 A HN 0.607 nan 8.150 nan 0.000 0.405 133 W N 1.358 122.877 121.300 0.365 0.000 3.097 133 W HA 0.475 5.135 4.660 0.000 0.000 0.335 133 W C -1.300 175.323 176.519 0.172 0.000 1.114 133 W CA -0.533 56.990 57.345 0.296 0.000 1.231 133 W CB 1.897 31.488 29.460 0.219 0.000 1.388 133 W HN 0.501 nan 8.180 nan 0.000 0.485 134 I N 4.251 124.977 120.570 0.260 0.000 2.304 134 I HA 0.245 4.415 4.170 0.000 0.000 0.291 134 I C -0.139 176.113 176.117 0.226 0.000 1.018 134 I CA -0.314 61.048 61.300 0.102 0.000 1.260 134 I CB 0.580 38.472 38.000 -0.179 0.000 1.390 134 I HN 0.067 nan 8.210 nan 0.000 0.475 135 L N 5.634 127.000 121.223 0.239 0.000 2.334 135 L HA 0.649 4.989 4.340 0.000 0.000 0.276 135 L C -0.069 177.079 176.870 0.463 0.000 1.014 135 L CA -0.467 54.555 54.840 0.304 0.000 0.815 135 L CB 1.898 44.014 42.059 0.094 0.000 1.268 135 L HN 0.496 nan 8.230 nan 0.000 0.428 136 S N 0.567 116.593 115.700 0.543 0.000 2.549 136 S HA 0.356 4.826 4.470 0.000 0.000 0.280 136 S C 0.259 175.049 174.600 0.317 0.000 1.109 136 S CA -0.718 57.756 58.200 0.455 0.000 0.905 136 S CB 1.984 65.301 63.200 0.194 0.000 1.081 136 S HN 0.689 nan 8.310 nan 0.000 0.477 137 K N 1.239 121.657 120.400 0.030 0.000 2.439 137 K HA 0.158 4.478 4.320 0.000 0.000 0.197 137 K C 0.254 176.806 176.600 -0.081 0.000 1.041 137 K CA 0.430 56.590 56.287 -0.212 0.000 0.970 137 K CB 0.108 32.319 32.500 -0.482 0.000 0.773 137 K HN 0.395 nan 8.250 nan 0.000 0.479 138 S N -0.158 115.448 115.700 -0.157 0.000 2.664 138 S HA 0.246 4.716 4.470 0.000 0.000 0.304 138 S C 0.474 174.655 174.600 -0.698 0.000 1.099 138 S CA -0.727 57.273 58.200 -0.333 0.000 1.003 138 S CB 1.823 64.909 63.200 -0.189 0.000 1.092 138 S HN 0.022 nan 8.310 nan 0.000 0.525 139 K N 0.401 120.335 120.400 -0.777 0.000 2.432 139 K HA 0.077 4.397 4.320 0.000 0.000 0.196 139 K C 0.303 176.640 176.600 -0.438 0.000 1.038 139 K CA 0.444 56.211 56.287 -0.867 0.000 0.986 139 K CB -0.038 32.166 32.500 -0.493 0.000 0.782 139 K HN 0.463 nan 8.250 nan 0.000 0.485 140 V N -1.364 118.395 119.914 -0.258 0.000 2.876 140 V HA 0.405 4.526 4.120 0.000 0.000 0.312 140 V C -0.960 175.093 176.094 -0.068 0.000 1.085 140 V CA -1.444 60.791 62.300 -0.107 0.000 0.945 140 V CB 1.778 33.571 31.823 -0.050 0.000 1.017 140 V HN -0.150 nan 8.190 nan 0.000 0.428 141 L N 4.339 125.550 121.223 -0.019 0.000 2.295 141 L HA 0.458 4.799 4.340 0.000 0.000 0.288 141 L C 0.515 177.388 176.870 0.004 0.000 1.079 141 L CA 0.257 55.102 54.840 0.008 0.000 0.830 141 L CB 0.457 42.526 42.059 0.017 0.000 1.200 141 L HN 0.950 nan 8.230 nan 0.000 0.438 142 E N 3.222 123.425 120.200 0.006 0.000 2.115 142 E HA 0.428 4.778 4.350 0.000 0.000 0.282 142 E C 1.031 177.637 176.600 0.010 0.000 0.987 142 E CA -0.137 56.266 56.400 0.005 0.000 0.797 142 E CB 0.876 30.575 29.700 -0.002 0.000 1.086 142 E HN 0.717 nan 8.360 nan 0.000 0.397 143 G N 5.224 114.028 108.800 0.007 0.000 3.366 143 G HA2 -0.547 3.413 3.960 0.000 0.000 0.399 143 G HA3 -0.547 3.413 3.960 0.000 0.000 0.399 143 G C 1.290 176.194 174.900 0.007 0.000 2.151 143 G CA 1.751 46.855 45.100 0.007 0.000 2.443 143 G HN 0.636 nan 8.290 nan 0.000 0.925 144 N N -0.135 118.573 118.700 0.014 0.000 2.109 144 N HA -0.015 4.725 4.740 0.000 0.000 0.188 144 N C 2.441 177.958 175.510 0.011 0.000 1.034 144 N CA 2.213 55.273 53.050 0.017 0.000 0.846 144 N CB -0.621 37.880 38.487 0.023 0.000 1.010 144 N HN 0.404 nan 8.380 nan 0.000 0.425 145 T N 0.700 115.268 114.554 0.024 0.000 2.803 145 T HA -0.119 4.231 4.350 0.000 0.000 0.269 145 T C 1.724 176.402 174.700 -0.036 0.000 1.052 145 T CA 0.908 63.021 62.100 0.022 0.000 1.136 145 T CB -0.129 68.789 68.868 0.083 0.000 0.864 145 T HN 0.224 nan 8.240 nan 0.000 0.467 146 K N 0.969 121.356 120.400 -0.020 0.000 2.057 146 K HA -0.114 4.206 4.320 0.000 0.000 0.207 146 K C 2.339 178.909 176.600 -0.049 0.000 1.049 146 K CA 1.271 57.538 56.287 -0.033 0.000 0.931 146 K CB -0.158 32.334 32.500 -0.013 0.000 0.714 146 K HN 0.413 nan 8.250 nan 0.000 0.440 147 E N 0.250 120.430 120.200 -0.034 0.000 2.106 147 E HA -0.133 4.217 4.350 0.000 0.000 0.192 147 E C 1.978 178.542 176.600 -0.060 0.000 0.984 147 E CA 0.801 57.182 56.400 -0.033 0.000 0.806 147 E CB 0.194 29.886 29.700 -0.014 0.000 0.750 147 E HN 0.053 nan 8.360 nan 0.000 0.458 148 V N 0.573 120.437 119.914 -0.083 0.000 2.255 148 V HA -0.264 3.856 4.120 0.000 0.000 0.247 148 V C 2.474 178.420 176.094 -0.246 0.000 1.051 148 V CA 1.498 63.719 62.300 -0.132 0.000 1.018 148 V CB -0.355 31.392 31.823 -0.127 0.000 0.641 148 V HN 0.185 nan 8.190 nan 0.000 0.445 149 V N 0.171 119.883 119.914 -0.338 0.000 2.287 149 V HA -0.290 3.830 4.120 0.000 0.000 0.248 149 V C 2.274 178.282 176.094 -0.142 0.000 1.053 149 V CA 2.333 64.420 62.300 -0.354 0.000 1.027 149 V CB -0.723 30.938 31.823 -0.269 0.000 0.646 149 V HN 0.583 nan 8.190 nan 0.000 0.447 150 D N -0.258 120.089 120.400 -0.088 0.000 2.178 150 D HA -0.130 4.510 4.640 0.000 0.000 0.201 150 D C 2.074 178.367 176.300 -0.011 0.000 0.980 150 D CA 0.998 54.982 54.000 -0.027 0.000 0.842 150 D CB -0.350 40.441 40.800 -0.015 0.000 0.948 150 D HN 0.451 nan 8.370 nan 0.000 0.472 151 N N 0.078 118.758 118.700 -0.033 0.000 2.300 151 N HA -0.065 4.676 4.740 0.000 0.000 0.179 151 N C 1.894 177.392 175.510 -0.019 0.000 1.016 151 N CA 0.279 53.316 53.050 -0.021 0.000 0.876 151 N CB 0.445 38.918 38.487 -0.024 0.000 0.979 151 N HN 0.038 nan 8.380 nan 0.000 0.432 152 V N 2.061 121.965 119.914 -0.017 0.000 2.307 152 V HA -0.150 3.970 4.120 0.000 0.000 0.245 152 V C 2.490 178.644 176.094 0.100 0.000 1.045 152 V CA 1.041 63.361 62.300 0.033 0.000 1.024 152 V CB -0.391 31.484 31.823 0.086 0.000 0.651 152 V HN 0.264 nan 8.190 nan 0.000 0.449 153 L N -0.285 121.031 121.223 0.155 0.000 2.081 153 L HA -0.278 4.063 4.340 0.000 0.000 0.212 153 L C 2.647 179.624 176.870 0.178 0.000 1.080 153 L CA 1.859 56.852 54.840 0.255 0.000 0.754 153 L CB -0.501 41.671 42.059 0.187 0.000 0.893 153 L HN 0.334 nan 8.230 nan 0.000 0.433 154 K N -0.473 119.973 120.400 0.077 0.000 2.152 154 K HA -0.206 4.114 4.320 0.000 0.000 0.206 154 K C 1.892 178.478 176.600 -0.022 0.000 1.048 154 K CA 1.891 58.202 56.287 0.039 0.000 0.933 154 K CB -0.090 32.416 32.500 0.009 0.000 0.721 154 K HN 0.473 nan 8.250 nan 0.000 0.447 155 T N -2.049 112.411 114.554 -0.157 0.000 3.113 155 T HA -0.067 4.283 4.350 0.000 0.000 0.263 155 T C 0.945 175.401 174.700 -0.406 0.000 1.143 155 T CA 0.576 62.479 62.100 -0.328 0.000 1.090 155 T CB -0.170 68.399 68.868 -0.498 0.000 0.922 155 T HN 0.041 nan 8.240 nan 0.000 0.521 156 F N 1.645 121.649 119.950 0.090 0.000 2.708 156 F HA 0.377 4.904 4.527 0.000 0.000 0.300 156 F C 2.138 177.915 175.800 -0.038 0.000 1.118 156 F CA -0.736 57.262 58.000 -0.003 0.000 1.307 156 F CB -0.027 38.931 39.000 -0.070 0.000 0.986 156 F HN 0.213 nan 8.300 nan 0.000 0.522 157 S N -0.079 115.737 115.700 0.194 0.000 2.420 157 S HA -0.275 4.195 4.470 0.000 0.000 0.237 157 S C 1.836 176.507 174.600 0.118 0.000 1.023 157 S CA 1.847 60.132 58.200 0.141 0.000 0.991 157 S CB -0.899 62.366 63.200 0.108 0.000 0.792 157 S HN 0.635 nan 8.310 nan 0.000 0.488 158 H N 0.581 119.667 119.070 0.028 0.000 2.547 158 H HA 0.371 4.927 4.556 0.000 0.000 0.266 158 H C 1.376 176.689 175.328 -0.024 0.000 0.988 158 H CA 0.292 56.336 56.048 -0.008 0.000 1.147 158 H CB -0.318 29.438 29.762 -0.010 0.000 1.365 158 H HN 0.463 nan 8.280 nan 0.000 0.589 159 L N -0.083 120.917 121.223 -0.371 0.000 2.766 159 L HA 0.378 4.718 4.340 0.000 0.000 0.241 159 L C 0.131 176.941 176.870 -0.100 0.000 1.080 159 L CA 0.182 54.837 54.840 -0.307 0.000 0.909 159 L CB 0.911 42.687 42.059 -0.470 0.000 1.277 159 L HN 0.001 nan 8.230 nan 0.000 0.510 160 I N 0.093 120.633 120.570 -0.051 0.000 2.499 160 I HA 0.200 4.370 4.170 0.000 0.000 0.288 160 I C -1.133 174.975 176.117 -0.015 0.000 1.048 160 I CA -0.540 60.754 61.300 -0.011 0.000 1.062 160 I CB 2.386 40.428 38.000 0.068 0.000 1.238 160 I HN -0.148 nan 8.210 nan 0.000 0.426 161 D N 5.494 125.858 120.400 -0.061 0.000 2.411 161 D HA 0.321 4.961 4.640 0.000 0.000 0.225 161 D C 0.955 177.197 176.300 -0.097 0.000 1.156 161 D CA -0.146 53.835 54.000 -0.031 0.000 0.874 161 D CB 1.760 42.566 40.800 0.010 0.000 1.034 161 D HN 0.650 nan 8.370 nan 0.000 0.502 162 A N 3.107 125.949 122.820 0.037 0.000 2.024 162 A HA -0.184 4.136 4.320 0.000 0.000 0.220 162 A C 2.046 179.728 177.584 0.162 0.000 1.164 162 A CA 1.816 53.965 52.037 0.187 0.000 0.643 162 A CB -0.505 18.677 19.000 0.303 0.000 0.806 162 A HN 0.606 nan 8.150 nan 0.000 0.451 163 S N -1.215 114.527 115.700 0.070 0.000 2.555 163 S HA 0.005 4.475 4.470 0.000 0.000 0.230 163 S C 1.268 175.879 174.600 0.017 0.000 0.978 163 S CA 0.875 59.112 58.200 0.061 0.000 0.934 163 S CB -0.060 63.165 63.200 0.040 0.000 0.766 163 S HN 0.399 nan 8.310 nan 0.000 0.533 164 K N 0.529 120.886 120.400 -0.071 0.000 2.358 164 K HA 0.331 4.651 4.320 0.000 0.000 0.197 164 K C -0.526 175.992 176.600 -0.138 0.000 1.025 164 K CA -0.331 55.885 56.287 -0.120 0.000 1.104 164 K CB -0.247 32.141 32.500 -0.187 0.000 0.855 164 K HN 0.403 nan 8.250 nan 0.000 0.531 165 F N 0.974 120.927 119.950 0.005 0.000 2.506 165 F HA 0.151 4.678 4.527 0.000 0.000 0.351 165 F C 0.909 176.715 175.800 0.011 0.000 1.136 165 F CA -0.097 57.906 58.000 0.006 0.000 1.298 165 F CB 0.369 39.388 39.000 0.031 0.000 1.145 165 F HN -0.193 nan 8.300 nan 0.000 0.593 166 I N 2.014 122.739 120.570 0.258 0.000 2.418 166 I HA 0.178 4.348 4.170 0.000 0.000 0.287 166 I C -0.279 175.933 176.117 0.158 0.000 1.008 166 I CA -0.362 61.027 61.300 0.148 0.000 1.104 166 I CB 1.570 39.618 38.000 0.080 0.000 1.264 166 I HN 0.412 nan 8.210 nan 0.000 0.438 167 S N 4.872 120.649 115.700 0.127 0.000 2.549 167 S HA 0.179 4.649 4.470 0.000 0.000 0.279 167 S C 0.126 174.795 174.600 0.115 0.000 1.321 167 S CA -0.334 57.943 58.200 0.128 0.000 1.054 167 S CB 0.375 63.639 63.200 0.107 0.000 0.899 167 S HN 0.542 nan 8.310 nan 0.000 0.497 168 N N 1.349 120.146 118.700 0.162 0.000 2.448 168 N HA 0.319 5.059 4.740 0.000 0.000 0.274 168 N C -1.089 174.406 175.510 -0.025 0.000 1.239 168 N CA -0.386 52.703 53.050 0.066 0.000 0.982 168 N CB 1.234 39.783 38.487 0.103 0.000 1.199 168 N HN 0.610 nan 8.380 nan 0.000 0.576 169 D N -0.484 119.730 120.400 -0.310 0.000 2.787 169 D HA 0.315 4.955 4.640 0.000 0.000 0.246 169 D C -1.035 174.916 176.300 -0.582 0.000 1.150 169 D CA -0.344 53.516 54.000 -0.234 0.000 0.864 169 D CB 0.404 41.140 40.800 -0.107 0.000 1.481 169 D HN 0.338 nan 8.370 nan 0.000 0.509 170 F N 1.337 121.337 119.950 0.082 0.000 2.735 170 F HA 0.194 4.721 4.527 0.000 0.000 0.304 170 F C 1.139 176.980 175.800 0.067 0.000 1.119 170 F CA -0.590 57.465 58.000 0.092 0.000 1.280 170 F CB 0.284 39.337 39.000 0.088 0.000 0.994 170 F HN 0.225 nan 8.300 nan 0.000 0.520 171 S N -0.826 114.946 115.700 0.120 0.000 2.589 171 S HA 0.047 4.517 4.470 0.000 0.000 0.265 171 S C 1.376 176.029 174.600 0.088 0.000 1.342 171 S CA -0.452 57.804 58.200 0.094 0.000 1.005 171 S CB 1.016 64.250 63.200 0.056 0.000 0.909 171 S HN 0.439 nan 8.310 nan 0.000 0.555 172 E N 0.954 121.198 120.200 0.072 0.000 2.118 172 E HA -0.172 4.178 4.350 0.000 0.000 0.195 172 E C 2.284 178.915 176.600 0.052 0.000 0.992 172 E CA 1.220 57.658 56.400 0.064 0.000 0.804 172 E CB -0.455 29.271 29.700 0.044 0.000 0.741 172 E HN 0.812 nan 8.360 nan 0.000 0.458 173 A N 1.312 124.156 122.820 0.040 0.000 1.858 173 A HA -0.144 4.176 4.320 0.000 0.000 0.216 173 A C 2.393 179.999 177.584 0.036 0.000 1.190 173 A CA 1.815 53.870 52.037 0.030 0.000 0.617 173 A CB -0.731 18.281 19.000 0.020 0.000 0.827 173 A HN 0.332 nan 8.150 nan 0.000 0.443 174 A N -1.265 121.571 122.820 0.027 0.000 1.908 174 A HA -0.198 4.122 4.320 0.000 0.000 0.218 174 A C 2.130 179.742 177.584 0.047 0.000 1.181 174 A CA 1.794 53.835 52.037 0.007 0.000 0.627 174 A CB -1.154 17.819 19.000 -0.045 0.000 0.818 174 A HN 0.619 nan 8.150 nan 0.000 0.445 175 c N -0.505 118.148 118.600 0.089 0.000 2.626 175 c HA 0.199 4.769 4.570 0.000 0.000 0.266 175 c C 1.230 175.458 174.090 0.230 0.000 1.317 175 c CA -0.361 56.069 56.329 0.170 0.000 1.716 175 c CB -1.760 40.872 42.510 0.202 0.000 1.819 175 c HN 0.676 nan 8.230 nan 0.000 0.578 176 Q N 0.949 120.832 119.800 0.138 0.000 2.332 176 Q HA 0.314 4.654 4.340 0.000 0.000 0.263 176 Q C -0.927 175.178 176.000 0.176 0.000 0.979 176 Q CA 0.352 56.200 55.803 0.075 0.000 0.885 176 Q CB 0.426 29.183 28.738 0.032 0.000 1.218 176 Q HN 0.691 nan 8.270 nan 0.000 0.405 177 Y N -0.258 120.077 120.300 0.058 0.000 2.513 177 Y HA 0.424 4.974 4.550 0.000 0.000 0.340 177 Y C 0.106 176.042 175.900 0.059 0.000 1.055 177 Y CA -0.534 57.605 58.100 0.065 0.000 1.020 177 Y CB 1.019 39.535 38.460 0.092 0.000 1.301 177 Y HN 0.541 nan 8.280 nan 0.000 0.453 178 S N 0.384 116.196 115.700 0.186 0.000 2.470 178 S HA 0.265 4.735 4.470 0.000 0.000 0.222 178 S C 0.457 175.181 174.600 0.207 0.000 1.024 178 S CA 0.789 59.054 58.200 0.108 0.000 0.931 178 S CB 0.330 63.578 63.200 0.080 0.000 0.791 178 S HN 0.894 nan 8.310 nan 0.000 0.513 179 T N 1.122 115.870 114.554 0.324 0.000 2.843 179 T HA 0.571 4.921 4.350 0.000 0.000 0.302 179 T C -1.061 173.819 174.700 0.300 0.000 1.232 179 T CA -0.076 62.201 62.100 0.295 0.000 1.009 179 T CB 1.741 70.721 68.868 0.187 0.000 1.254 179 T HN 0.444 nan 8.240 nan 0.000 0.504 180 T N 0.117 114.826 114.554 0.258 0.000 2.949 180 T HA 0.786 5.136 4.350 0.000 0.000 0.287 180 T C -1.460 173.470 174.700 0.383 0.000 1.034 180 T CA -0.659 61.601 62.100 0.267 0.000 1.018 180 T CB 1.657 70.673 68.868 0.246 0.000 1.135 180 T HN 0.743 nan 8.240 nan 0.000 0.532 181 Y N 0.203 120.642 120.300 0.232 0.000 2.357 181 Y HA 0.487 5.037 4.550 0.000 0.000 0.319 181 Y C -0.828 174.862 175.900 -0.349 0.000 1.225 181 Y CA -0.679 57.438 58.100 0.029 0.000 1.095 181 Y CB 1.617 40.084 38.460 0.011 0.000 1.302 181 Y HN 0.884 nan 8.280 nan 0.000 0.429 182 S N 6.471 121.518 115.700 -1.088 0.000 2.422 182 S HA 0.299 4.770 4.470 0.000 0.000 0.283 182 S C 0.796 174.749 174.600 -1.078 0.000 1.163 182 S CA -0.428 56.932 58.200 -1.400 0.000 1.054 182 S CB 0.206 62.907 63.200 -0.832 0.000 0.967 182 S HN 0.825 nan 8.310 nan 0.000 0.499 183 L N 4.004 124.820 121.223 -0.678 0.000 2.156 183 L HA 0.043 4.383 4.340 0.000 0.000 0.208 183 L C 1.571 178.383 176.870 -0.097 0.000 1.095 183 L CA 0.504 55.202 54.840 -0.237 0.000 0.770 183 L CB -0.745 41.284 42.059 -0.051 0.000 0.914 183 L HN 0.633 nan 8.230 nan 0.000 0.439 184 T N -1.456 112.927 114.554 -0.286 0.000 2.874 184 T HA 0.679 5.030 4.350 0.000 0.000 0.281 184 T C 0.197 174.733 174.700 -0.273 0.000 0.994 184 T CA -0.093 61.774 62.100 -0.387 0.000 1.015 184 T CB 1.806 70.438 68.868 -0.393 0.000 1.028 184 T HN 0.314 nan 8.240 nan 0.000 0.523 185 G N 0.809 109.470 108.800 -0.233 0.000 2.333 185 G HA2 0.331 4.291 3.960 0.000 0.000 0.330 185 G HA3 0.331 4.291 3.960 0.000 0.000 0.330 185 G C -2.878 171.985 174.900 -0.063 0.000 1.465 185 G CA -0.578 44.445 45.100 -0.129 0.000 0.996 185 G HN 0.454 nan 8.290 nan 0.000 0.655 186 P HA 0.086 nan 4.420 nan 0.000 0.222 186 P C 0.556 177.875 177.300 0.032 0.000 1.153 186 P CA 1.389 64.490 63.100 0.002 0.000 0.798 186 P CB 0.265 31.966 31.700 0.003 0.000 0.796 187 D N 0.478 120.896 120.400 0.029 0.000 3.139 187 D HA 0.106 4.746 4.640 0.000 0.000 0.268 187 D C 0.007 176.364 176.300 0.096 0.000 1.322 187 D CA -0.272 53.763 54.000 0.059 0.000 0.940 187 D CB -0.201 40.624 40.800 0.041 0.000 1.050 187 D HN -0.187 nan 8.370 nan 0.000 0.503 188 R N 0.512 121.090 120.500 0.131 0.000 2.831 188 R HA 0.462 4.803 4.340 0.000 0.000 0.266 188 R C -0.178 176.281 176.300 0.265 0.000 1.051 188 R CA -0.703 55.504 56.100 0.178 0.000 0.943 188 R CB 1.423 31.824 30.300 0.169 0.000 1.228 188 R HN 0.454 nan 8.270 nan 0.000 0.467 189 H N 0.000 119.155 119.070 0.141 0.000 2.539 189 H HA 0.000 4.556 4.556 0.000 0.000 0.296 189 H CA 0.000 56.112 56.048 0.107 0.000 1.023 189 H CB 0.000 29.797 29.762 0.058 0.000 1.292 189 H HN 0.000 nan 8.280 nan 0.000 0.496