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 2a6j_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQTTSS LSASLGDRVT IScRASQDIS NYLNWYQQKP DGTVKLLIYY DATA SEQUENCE TSRLHSGVPS RFSGSGSGTD YSLTISNLEQ EDIATYFcQQ GNTLPRTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.297 176.300 -0.005 0.000 2.045 1 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 1 D CB 0.000 40.800 40.800 0.001 0.000 0.688 2 I N 2.415 122.978 120.570 -0.011 0.000 2.330 2 I HA 0.207 4.378 4.170 0.003 0.000 0.289 2 I C -0.387 175.724 176.117 -0.010 0.000 1.001 2 I CA -0.833 60.459 61.300 -0.014 0.000 1.193 2 I CB 1.237 39.221 38.000 -0.027 0.000 1.345 2 I HN 0.087 nan 8.210 nan 0.000 0.461 3 Q N 7.208 127.009 119.800 0.002 0.000 2.295 3 Q HA 0.384 4.726 4.340 0.003 0.000 0.259 3 Q C -0.532 175.477 176.000 0.015 0.000 0.976 3 Q CA -0.268 55.543 55.803 0.013 0.000 0.923 3 Q CB 1.392 30.142 28.738 0.020 0.000 1.185 3 Q HN 0.450 nan 8.270 nan 0.000 0.410 4 M N 2.621 122.235 119.600 0.022 0.000 2.063 4 M HA 0.305 4.786 4.480 0.003 0.000 0.348 4 M C -0.333 176.002 176.300 0.059 0.000 1.180 4 M CA -0.187 55.128 55.300 0.026 0.000 1.059 4 M CB 0.622 33.230 32.600 0.014 0.000 1.544 4 M HN 0.289 nan 8.290 nan 0.000 0.447 5 T N 3.673 118.261 114.554 0.057 0.000 2.823 5 T HA 0.543 4.895 4.350 0.003 0.000 0.279 5 T C -0.152 174.593 174.700 0.074 0.000 0.998 5 T CA -0.651 61.487 62.100 0.064 0.000 0.994 5 T CB 1.633 70.532 68.868 0.050 0.000 0.960 5 T HN 0.486 nan 8.240 nan 0.000 0.448 6 Q N 1.914 121.761 119.800 0.079 0.000 2.347 6 Q HA 0.349 4.691 4.340 0.003 0.000 0.265 6 Q C -0.378 175.660 176.000 0.063 0.000 1.024 6 Q CA -0.563 55.291 55.803 0.086 0.000 0.731 6 Q CB 1.519 30.318 28.738 0.100 0.000 1.245 6 Q HN 0.591 nan 8.270 nan 0.000 0.472 7 T N 1.960 116.548 114.554 0.057 0.000 2.855 7 T HA 0.285 4.637 4.350 0.003 0.000 0.314 7 T C 0.627 175.349 174.700 0.036 0.000 1.077 7 T CA 0.899 63.023 62.100 0.039 0.000 1.095 7 T CB 0.295 69.183 68.868 0.034 0.000 0.987 7 T HN 0.932 nan 8.240 nan 0.000 0.546 8 T N 1.031 115.598 114.554 0.022 0.000 2.260 8 T HA -0.141 4.211 4.350 0.003 0.000 0.543 8 T C 1.188 175.898 174.700 0.017 0.000 0.855 8 T CA 0.440 62.550 62.100 0.017 0.000 2.888 8 T CB -1.811 67.069 68.868 0.020 0.000 1.762 8 T HN 0.543 nan 8.240 nan 0.000 0.477 9 S N 0.843 116.545 115.700 0.004 0.000 2.371 9 S HA 0.229 4.701 4.470 0.003 0.000 0.224 9 S C 1.348 175.948 174.600 -0.000 0.000 1.029 9 S CA 1.083 59.280 58.200 -0.004 0.000 0.978 9 S CB 0.316 63.506 63.200 -0.017 0.000 0.833 9 S HN 0.969 nan 8.310 nan 0.000 0.466 10 S N 1.048 116.747 115.700 -0.000 0.000 2.594 10 S HA 0.539 5.011 4.470 0.003 0.000 0.322 10 S C -0.819 173.798 174.600 0.030 0.000 1.085 10 S CA -0.469 57.740 58.200 0.015 0.000 1.116 10 S CB 0.496 63.689 63.200 -0.011 0.000 0.979 10 S HN 0.232 nan 8.310 nan 0.000 0.465 11 L N 3.507 124.760 121.223 0.049 0.000 2.295 11 L HA 0.506 4.848 4.340 0.003 0.000 0.285 11 L C -0.237 176.673 176.870 0.066 0.000 1.035 11 L CA -0.342 54.526 54.840 0.047 0.000 0.806 11 L CB 1.667 43.746 42.059 0.034 0.000 1.214 11 L HN 0.517 nan 8.230 nan 0.000 0.426 12 S N 3.291 119.033 115.700 0.069 0.000 2.433 12 S HA 0.837 5.308 4.470 0.003 0.000 0.310 12 S C -0.426 174.211 174.600 0.062 0.000 1.097 12 S CA -0.664 57.594 58.200 0.096 0.000 1.103 12 S CB 1.696 64.978 63.200 0.137 0.000 0.992 12 S HN 0.694 nan 8.310 nan 0.000 0.469 13 A N 2.348 125.199 122.820 0.052 0.000 2.566 13 A HA 0.740 5.062 4.320 0.003 0.000 0.297 13 A C -0.398 177.195 177.584 0.016 0.000 1.059 13 A CA -0.793 51.257 52.037 0.020 0.000 0.691 13 A CB 1.201 20.199 19.000 -0.002 0.000 1.282 13 A HN 0.582 nan 8.150 nan 0.000 0.401 14 S N 1.177 116.877 115.700 0.001 0.000 2.586 14 S HA 0.499 4.971 4.470 0.003 0.000 0.274 14 S C 0.266 174.857 174.600 -0.014 0.000 1.281 14 S CA -0.565 57.631 58.200 -0.007 0.000 1.035 14 S CB 0.581 63.772 63.200 -0.015 0.000 0.962 14 S HN 0.571 nan 8.310 nan 0.000 0.512 15 L N 2.803 124.018 121.223 -0.012 0.000 2.628 15 L HA 0.216 4.558 4.340 0.003 0.000 0.274 15 L C 1.498 178.354 176.870 -0.023 0.000 1.209 15 L CA 0.746 55.577 54.840 -0.015 0.000 0.930 15 L CB -0.635 41.417 42.059 -0.011 0.000 1.183 15 L HN 1.128 nan 8.230 nan 0.000 0.492 16 G N 2.302 111.082 108.800 -0.033 0.000 2.799 16 G HA2 -0.218 3.744 3.960 0.003 0.000 0.200 16 G HA3 -0.218 3.744 3.960 0.003 0.000 0.200 16 G C 0.099 174.971 174.900 -0.048 0.000 1.206 16 G CA -0.276 44.802 45.100 -0.037 0.000 0.827 16 G HN 0.589 nan 8.290 nan 0.000 0.511 17 D N 0.782 121.155 120.400 -0.045 0.000 2.405 17 D HA 0.324 4.966 4.640 0.003 0.000 0.232 17 D C 1.041 177.295 176.300 -0.076 0.000 1.240 17 D CA 0.683 54.652 54.000 -0.052 0.000 0.881 17 D CB 0.272 41.047 40.800 -0.043 0.000 1.222 17 D HN 0.552 nan 8.370 nan 0.000 0.482 18 R N 1.311 121.763 120.500 -0.080 0.000 2.346 18 R HA 0.336 4.678 4.340 0.003 0.000 0.309 18 R C -1.373 174.862 176.300 -0.108 0.000 1.119 18 R CA -0.627 55.410 56.100 -0.106 0.000 1.112 18 R CB 0.072 30.316 30.300 -0.094 0.000 1.132 18 R HN 0.150 nan 8.270 nan 0.000 0.538 19 V N 3.203 123.038 119.914 -0.132 0.000 2.881 19 V HA 0.252 4.373 4.120 0.003 0.000 0.303 19 V C 0.381 176.383 176.094 -0.154 0.000 1.070 19 V CA -0.106 62.117 62.300 -0.128 0.000 1.074 19 V CB 1.516 33.254 31.823 -0.142 0.000 1.012 19 V HN 0.885 nan 8.190 nan 0.000 0.482 20 T N 2.100 116.582 114.554 -0.121 0.000 2.937 20 T HA 0.714 5.066 4.350 0.003 0.000 0.297 20 T C -0.844 173.809 174.700 -0.078 0.000 0.991 20 T CA -0.431 61.600 62.100 -0.116 0.000 0.990 20 T CB 0.934 69.752 68.868 -0.082 0.000 0.991 20 T HN 0.307 nan 8.240 nan 0.000 0.440 21 I N 2.960 123.482 120.570 -0.080 0.000 2.437 21 I HA 0.566 4.737 4.170 0.003 0.000 0.298 21 I C 0.698 176.880 176.117 0.109 0.000 0.984 21 I CA -0.686 60.621 61.300 0.011 0.000 1.214 21 I CB 1.932 39.944 38.000 0.019 0.000 1.365 21 I HN 0.874 nan 8.210 nan 0.000 0.469 22 S N 4.422 120.201 115.700 0.132 0.000 2.578 22 S HA 0.718 5.190 4.470 0.003 0.000 0.301 22 S C -0.843 173.883 174.600 0.211 0.000 1.091 22 S CA -0.685 57.617 58.200 0.169 0.000 1.032 22 S CB 1.955 65.212 63.200 0.095 0.000 1.064 22 S HN 0.782 nan 8.310 nan 0.000 0.508 23 c N 2.692 121.433 118.600 0.236 0.000 2.642 23 c HA 0.781 5.353 4.570 0.003 0.000 0.344 23 c C -0.655 173.543 174.090 0.181 0.000 1.110 23 c CA -0.456 55.985 56.329 0.187 0.000 1.298 23 c CB 0.851 43.450 42.510 0.150 0.000 1.827 23 c HN 1.201 nan 8.230 nan 0.000 0.467 24 R N 4.383 124.956 120.500 0.121 0.000 2.670 24 R HA 0.856 5.198 4.340 0.003 0.000 0.289 24 R C -1.077 175.275 176.300 0.086 0.000 0.965 24 R CA -0.196 55.966 56.100 0.104 0.000 0.899 24 R CB 1.775 32.112 30.300 0.062 0.000 1.173 24 R HN 0.939 nan 8.270 nan 0.000 0.456 25 A N 2.051 124.926 122.820 0.091 0.000 2.343 25 A HA 0.290 4.611 4.320 0.003 0.000 0.308 25 A C 0.746 178.351 177.584 0.034 0.000 1.092 25 A CA -0.463 51.604 52.037 0.051 0.000 0.751 25 A CB 1.580 20.604 19.000 0.040 0.000 1.203 25 A HN 0.996 nan 8.150 nan 0.000 0.452 26 S N 1.371 117.083 115.700 0.019 0.000 2.478 26 S HA -0.202 4.270 4.470 0.003 0.000 0.256 26 S C 0.604 175.209 174.600 0.008 0.000 1.003 26 S CA 1.830 60.038 58.200 0.013 0.000 0.976 26 S CB -0.864 62.341 63.200 0.008 0.000 0.751 26 S HN 1.150 nan 8.310 nan 0.000 0.513 27 Q N -0.907 118.899 119.800 0.009 0.000 2.841 27 Q HA 0.408 4.750 4.340 0.003 0.000 0.309 27 Q C -1.926 174.077 176.000 0.006 0.000 0.868 27 Q CA -1.046 54.758 55.803 0.003 0.000 0.760 27 Q CB 0.021 28.756 28.738 -0.006 0.000 1.454 27 Q HN 0.053 nan 8.270 nan 0.000 0.449 28 D N 0.367 120.762 120.400 -0.007 0.000 2.349 28 D HA 0.069 4.711 4.640 0.003 0.000 0.266 28 D C 0.147 176.420 176.300 -0.045 0.000 1.293 28 D CA -0.086 53.907 54.000 -0.012 0.000 0.926 28 D CB 0.472 41.254 40.800 -0.030 0.000 1.090 28 D HN 0.512 nan 8.370 nan 0.000 0.502 29 I N 2.583 123.135 120.570 -0.029 0.000 3.564 29 I HA -0.017 4.155 4.170 0.003 0.000 0.294 29 I C 0.538 176.473 176.117 -0.303 0.000 1.289 29 I CA 0.465 61.691 61.300 -0.123 0.000 1.325 29 I CB -0.837 37.081 38.000 -0.137 0.000 1.039 29 I HN 0.559 nan 8.210 nan 0.000 0.474 30 S N 1.894 117.429 115.700 -0.276 0.000 3.614 30 S HA -0.249 4.223 4.470 0.003 0.000 0.360 30 S C 0.686 174.910 174.600 -0.627 0.000 1.023 30 S CA 0.746 58.667 58.200 -0.464 0.000 1.114 30 S CB -1.908 60.881 63.200 -0.685 0.000 0.907 30 S HN 0.685 nan 8.310 nan 0.000 0.470 31 N N -0.797 117.737 118.700 -0.277 0.000 2.725 31 N HA -0.199 4.543 4.740 0.003 0.000 0.249 31 N C -0.599 174.757 175.510 -0.257 0.000 1.103 31 N CA 1.505 54.412 53.050 -0.238 0.000 0.707 31 N CB -1.713 36.638 38.487 -0.227 0.000 1.043 31 N HN 0.872 nan 8.380 nan 0.000 0.553 32 Y N -0.419 119.711 120.300 -0.285 0.000 2.635 32 Y HA 0.330 4.882 4.550 0.003 0.000 0.373 32 Y C 0.326 176.066 175.900 -0.267 0.000 1.000 32 Y CA -0.982 57.014 58.100 -0.173 0.000 1.219 32 Y CB 0.720 39.157 38.460 -0.039 0.000 1.294 32 Y HN 0.038 nan 8.280 nan 0.000 0.612 33 L N 3.095 124.160 121.223 -0.264 0.000 2.341 33 L HA 0.550 4.892 4.340 0.003 0.000 0.278 33 L C -1.271 175.420 176.870 -0.297 0.000 1.005 33 L CA -0.277 54.264 54.840 -0.498 0.000 0.818 33 L CB 1.486 42.916 42.059 -1.049 0.000 1.259 33 L HN 0.482 nan 8.230 nan 0.000 0.418 34 N N 4.791 123.314 118.700 -0.296 0.000 2.272 34 N HA 0.416 5.158 4.740 0.003 0.000 0.305 34 N C -1.335 173.990 175.510 -0.307 0.000 1.103 34 N CA -0.395 52.569 53.050 -0.144 0.000 0.791 34 N CB 2.166 40.623 38.487 -0.050 0.000 1.356 34 N HN 0.550 nan 8.380 nan 0.000 0.486 35 W N 1.790 122.937 121.300 -0.255 0.000 2.417 35 W HA 0.363 5.025 4.660 0.003 0.000 0.315 35 W C -0.942 175.369 176.519 -0.346 0.000 1.045 35 W CA -0.343 56.916 57.345 -0.142 0.000 1.221 35 W CB 0.890 30.376 29.460 0.044 0.000 1.309 35 W HN 0.438 nan 8.180 nan 0.000 0.453 36 Y N 1.422 122.005 120.300 0.470 0.000 2.377 36 Y HA 0.272 4.824 4.550 0.003 0.000 0.339 36 Y C 0.457 176.532 175.900 0.291 0.000 1.011 36 Y CA -0.790 57.508 58.100 0.329 0.000 1.093 36 Y CB 1.812 40.436 38.460 0.273 0.000 1.201 36 Y HN 0.323 nan 8.280 nan 0.000 0.455 37 Q N 2.414 122.358 119.800 0.240 0.000 2.248 37 Q HA 0.477 4.819 4.340 0.003 0.000 0.263 37 Q C -1.420 174.580 176.000 0.001 0.000 1.007 37 Q CA -0.939 54.842 55.803 -0.037 0.000 0.877 37 Q CB 1.910 30.547 28.738 -0.170 0.000 1.315 37 Q HN 0.787 nan 8.270 nan 0.000 0.454 38 Q N 2.547 122.283 119.800 -0.107 0.000 2.309 38 Q HA 0.266 4.608 4.340 0.003 0.000 0.254 38 Q C -1.265 174.704 176.000 -0.052 0.000 0.938 38 Q CA -0.729 55.066 55.803 -0.014 0.000 0.789 38 Q CB 1.233 30.038 28.738 0.112 0.000 1.313 38 Q HN 0.491 nan 8.270 nan 0.000 0.438 39 K N 2.856 123.238 120.400 -0.029 0.000 2.156 39 K HA 0.148 4.470 4.320 0.003 0.000 0.242 39 K C -1.854 174.749 176.600 0.004 0.000 1.033 39 K CA -1.483 54.797 56.287 -0.012 0.000 0.878 39 K CB 0.273 32.774 32.500 0.002 0.000 1.057 39 K HN 0.443 nan 8.250 nan 0.000 0.505 40 P HA -0.071 nan 4.420 nan 0.000 0.230 40 P C 0.700 178.011 177.300 0.018 0.000 1.158 40 P CA 0.797 63.909 63.100 0.021 0.000 0.769 40 P CB 0.247 31.959 31.700 0.021 0.000 0.807 41 D N -0.644 119.764 120.400 0.012 0.000 2.123 41 D HA -0.141 4.501 4.640 0.003 0.000 0.196 41 D C 1.687 177.991 176.300 0.006 0.000 0.992 41 D CA 2.032 56.037 54.000 0.008 0.000 0.833 41 D CB -0.114 40.690 40.800 0.006 0.000 0.954 41 D HN 0.196 nan 8.370 nan 0.000 0.455 42 G N -0.326 108.479 108.800 0.007 0.000 2.253 42 G HA2 -0.237 3.725 3.960 0.003 0.000 0.209 42 G HA3 -0.237 3.725 3.960 0.003 0.000 0.209 42 G C 0.626 175.521 174.900 -0.008 0.000 0.997 42 G CA 0.610 45.712 45.100 0.003 0.000 0.640 42 G HN 0.555 nan 8.290 nan 0.000 0.496 43 T N -0.662 113.888 114.554 -0.006 0.000 2.932 43 T HA 0.524 4.876 4.350 0.003 0.000 0.312 43 T C 0.000 174.698 174.700 -0.004 0.000 1.071 43 T CA 0.242 62.336 62.100 -0.010 0.000 1.128 43 T CB 2.215 71.080 68.868 -0.004 0.000 0.984 43 T HN 0.962 nan 8.240 nan 0.000 0.549 44 V N 4.491 124.402 119.914 -0.004 0.000 2.409 44 V HA 0.462 4.584 4.120 0.003 0.000 0.290 44 V C 0.229 176.360 176.094 0.063 0.000 1.017 44 V CA -1.007 61.308 62.300 0.026 0.000 0.841 44 V CB 1.234 33.048 31.823 -0.015 0.000 1.003 44 V HN 1.130 nan 8.190 nan 0.000 0.426 45 K N 5.070 125.516 120.400 0.077 0.000 2.123 45 K HA 0.674 4.995 4.320 0.003 0.000 0.248 45 K C -0.722 175.982 176.600 0.172 0.000 0.969 45 K CA -0.816 55.524 56.287 0.089 0.000 0.882 45 K CB 2.414 34.926 32.500 0.020 0.000 1.080 45 K HN 0.496 nan 8.250 nan 0.000 0.441 46 L N 4.369 125.694 121.223 0.171 0.000 2.349 46 L HA 0.143 4.485 4.340 0.003 0.000 0.275 46 L C 0.038 176.937 176.870 0.047 0.000 1.115 46 L CA -0.139 54.801 54.840 0.167 0.000 0.820 46 L CB 0.693 42.868 42.059 0.193 0.000 1.135 46 L HN 0.921 nan 8.230 nan 0.000 0.445 47 L N 5.146 126.377 121.223 0.015 0.000 2.630 47 L HA 0.321 4.663 4.340 0.003 0.000 0.180 47 L C 0.120 177.059 176.870 0.115 0.000 1.221 47 L CA 0.044 54.874 54.840 -0.015 0.000 0.853 47 L CB 0.354 42.373 42.059 -0.066 0.000 1.172 47 L HN 0.469 nan 8.230 nan 0.000 0.508 48 I N -0.117 120.547 120.570 0.157 0.000 2.498 48 I HA 0.282 4.454 4.170 0.003 0.000 0.290 48 I C -1.148 175.117 176.117 0.246 0.000 1.032 48 I CA -0.597 60.810 61.300 0.178 0.000 1.073 48 I CB 1.763 39.825 38.000 0.104 0.000 1.251 48 I HN 0.118 nan 8.210 nan 0.000 0.426 49 Y N 3.900 124.303 120.300 0.173 0.000 2.630 49 Y HA 0.618 5.170 4.550 0.003 0.000 0.337 49 Y C -0.423 175.637 175.900 0.266 0.000 1.051 49 Y CA -1.996 56.202 58.100 0.164 0.000 1.121 49 Y CB 0.505 39.039 38.460 0.124 0.000 1.299 49 Y HN 0.511 nan 8.280 nan 0.000 0.498 50 Y N 1.484 121.917 120.300 0.223 0.000 2.846 50 Y HA -0.227 4.325 4.550 0.003 0.000 0.116 50 Y C 0.927 176.894 175.900 0.110 0.000 1.850 50 Y CA 1.263 59.459 58.100 0.161 0.000 1.087 50 Y CB -1.303 37.265 38.460 0.179 0.000 1.717 50 Y HN 1.355 nan 8.280 nan 0.000 0.317 51 T N 3.786 118.254 114.554 -0.142 0.000 3.538 51 T HA -0.180 4.172 4.350 0.003 0.000 0.385 51 T C 0.468 175.277 174.700 0.182 0.000 0.766 51 T CA 1.903 63.973 62.100 -0.051 0.000 1.906 51 T CB -1.523 67.264 68.868 -0.136 0.000 1.760 51 T HN 2.164 nan 8.240 nan 0.000 0.678 52 S N -0.258 115.636 115.700 0.323 0.000 3.585 52 S HA -0.238 4.234 4.470 0.003 0.000 0.638 52 S C 0.468 175.088 174.600 0.033 0.000 2.340 52 S CA 0.982 59.310 58.200 0.214 0.000 2.517 52 S CB -0.953 62.355 63.200 0.180 0.000 0.329 52 S HN 1.763 nan 8.310 nan 0.000 1.795 53 R N -0.893 119.583 120.500 -0.041 0.000 3.862 53 R HA -0.188 4.154 4.340 0.003 0.000 0.470 53 R C -0.604 175.636 176.300 -0.101 0.000 0.879 53 R CA 2.109 58.173 56.100 -0.060 0.000 1.508 53 R CB -1.831 28.468 30.300 -0.003 0.000 2.170 53 R HN 0.609 nan 8.270 nan 0.000 0.496 54 L N 1.478 122.594 121.223 -0.179 0.000 2.318 54 L HA 0.388 4.730 4.340 0.003 0.000 0.277 54 L C -0.089 176.662 176.870 -0.199 0.000 1.008 54 L CA -1.112 53.528 54.840 -0.333 0.000 0.846 54 L CB 1.421 42.957 42.059 -0.871 0.000 1.220 54 L HN 0.096 nan 8.230 nan 0.000 0.423 55 H N 1.114 120.139 119.070 -0.075 0.000 2.848 55 H HA 0.059 4.616 4.556 0.003 0.000 0.341 55 H C 0.675 176.104 175.328 0.168 0.000 1.060 55 H CA 0.308 56.383 56.048 0.044 0.000 1.444 55 H CB 1.778 31.571 29.762 0.051 0.000 1.446 55 H HN 0.599 nan 8.280 nan 0.000 0.583 56 S N 1.794 117.622 115.700 0.215 0.000 2.527 56 S HA 0.172 4.644 4.470 0.003 0.000 0.225 56 S C 1.205 175.813 174.600 0.013 0.000 1.046 56 S CA 0.647 58.958 58.200 0.185 0.000 0.929 56 S CB 0.285 63.595 63.200 0.184 0.000 0.851 56 S HN 0.831 nan 8.310 nan 0.000 0.565 57 G N 1.491 110.228 108.800 -0.104 0.000 5.371 57 G HA2 0.371 4.333 3.960 0.003 0.000 0.208 57 G HA3 0.371 4.333 3.960 0.003 0.000 0.208 57 G C -0.305 174.495 174.900 -0.167 0.000 0.815 57 G CA 0.278 45.307 45.100 -0.118 0.000 0.735 57 G HN 0.788 nan 8.290 nan 0.000 0.284 58 V N -2.694 117.033 119.914 -0.313 0.000 3.193 58 V HA 0.901 5.023 4.120 0.003 0.000 0.320 58 V C -2.534 173.446 176.094 -0.190 0.000 1.112 58 V CA -2.854 59.311 62.300 -0.225 0.000 1.026 58 V CB 1.457 33.150 31.823 -0.218 0.000 1.128 58 V HN -0.025 nan 8.190 nan 0.000 0.452 59 P HA 0.205 nan 4.420 nan 0.000 0.269 59 P C 0.790 178.358 177.300 0.447 0.000 1.215 59 P CA 0.290 63.526 63.100 0.226 0.000 0.780 59 P CB 0.613 32.476 31.700 0.271 0.000 0.898 60 S N 2.168 118.117 115.700 0.416 0.000 2.500 60 S HA -0.184 4.288 4.470 0.003 0.000 0.239 60 S C 1.430 176.132 174.600 0.170 0.000 0.989 60 S CA 0.469 58.931 58.200 0.436 0.000 0.951 60 S CB -0.769 62.551 63.200 0.201 0.000 0.759 60 S HN 0.583 nan 8.310 nan 0.000 0.523 61 R N 0.100 120.690 120.500 0.150 0.000 2.357 61 R HA 0.145 4.486 4.340 0.003 0.000 0.202 61 R C -0.608 175.570 176.300 -0.205 0.000 1.047 61 R CA 0.318 56.384 56.100 -0.057 0.000 1.034 61 R CB -0.466 29.761 30.300 -0.123 0.000 0.875 61 R HN 0.384 nan 8.270 nan 0.000 0.473 62 F N 1.421 121.380 119.950 0.014 0.000 2.443 62 F HA 0.386 4.915 4.527 0.003 0.000 0.335 62 F C 0.246 175.939 175.800 -0.177 0.000 1.104 62 F CA -0.277 57.698 58.000 -0.041 0.000 1.013 62 F CB 1.968 41.020 39.000 0.086 0.000 1.136 62 F HN 0.121 nan 8.300 nan 0.000 0.470 63 S N 1.220 116.872 115.700 -0.079 0.000 2.588 63 S HA 0.922 5.394 4.470 0.003 0.000 0.269 63 S C -0.883 173.539 174.600 -0.296 0.000 1.157 63 S CA -0.786 57.298 58.200 -0.194 0.000 0.824 63 S CB 1.633 64.717 63.200 -0.194 0.000 1.126 63 S HN 0.982 nan 8.310 nan 0.000 0.464 64 G N -0.053 108.574 108.800 -0.288 0.000 2.672 64 G HA2 0.833 4.795 3.960 0.003 0.000 0.292 64 G HA3 0.833 4.795 3.960 0.003 0.000 0.292 64 G C -0.766 174.056 174.900 -0.130 0.000 1.375 64 G CA -0.241 44.643 45.100 -0.359 0.000 0.890 64 G HN 1.788 nan 8.290 nan 0.000 0.476 65 S N -1.580 114.096 115.700 -0.040 0.000 2.727 65 S HA 0.968 5.440 4.470 0.003 0.000 0.278 65 S C 0.156 174.812 174.600 0.093 0.000 1.186 65 S CA 0.389 58.604 58.200 0.025 0.000 0.836 65 S CB 1.455 64.635 63.200 -0.033 0.000 1.186 65 S HN 2.723 nan 8.310 nan 0.000 0.499 66 G N -0.125 108.667 108.800 -0.013 0.000 2.352 66 G HA2 0.489 4.451 3.960 0.003 0.000 0.324 66 G HA3 0.489 4.451 3.960 0.003 0.000 0.324 66 G C -0.362 174.379 174.900 -0.265 0.000 1.249 66 G CA 0.204 45.183 45.100 -0.201 0.000 1.053 66 G HN 2.795 nan 8.290 nan 0.000 0.492 67 S N -2.775 112.519 115.700 -0.677 0.000 2.708 67 S HA 0.633 5.105 4.470 0.003 0.000 0.274 67 S C 1.427 175.819 174.600 -0.347 0.000 0.927 67 S CA 0.637 58.632 58.200 -0.341 0.000 1.002 67 S CB 0.565 63.696 63.200 -0.115 0.000 1.265 67 S HN 3.374 nan 8.310 nan 0.000 0.457 68 G N 1.248 110.002 108.800 -0.078 0.000 3.274 68 G HA2 -0.320 3.642 3.960 0.003 0.000 0.313 68 G HA3 -0.320 3.642 3.960 0.003 0.000 0.313 68 G C 0.847 175.757 174.900 0.017 0.000 1.295 68 G CA 1.580 46.650 45.100 -0.051 0.000 1.004 68 G HN 1.920 nan 8.290 nan 0.000 0.614 69 T N 0.785 115.306 114.554 -0.056 0.000 2.958 69 T HA 0.353 4.705 4.350 0.003 0.000 0.256 69 T C -0.151 174.558 174.700 0.014 0.000 0.983 69 T CA 0.824 62.954 62.100 0.049 0.000 0.924 69 T CB 0.418 69.292 68.868 0.011 0.000 1.136 69 T HN 0.451 nan 8.240 nan 0.000 0.506 70 D N 0.717 120.939 120.400 -0.296 0.000 2.308 70 D HA 0.545 5.187 4.640 0.003 0.000 0.242 70 D C -1.308 174.567 176.300 -0.708 0.000 1.059 70 D CA -0.278 53.544 54.000 -0.296 0.000 0.830 70 D CB 1.189 41.892 40.800 -0.162 0.000 1.161 70 D HN 0.179 nan 8.370 nan 0.000 0.494 71 Y N 0.194 120.557 120.300 0.106 0.000 2.545 71 Y HA 0.614 5.166 4.550 0.003 0.000 0.348 71 Y C -0.130 175.980 175.900 0.350 0.000 1.002 71 Y CA -0.959 57.290 58.100 0.248 0.000 1.039 71 Y CB 2.250 40.860 38.460 0.250 0.000 1.271 71 Y HN 0.309 nan 8.280 nan 0.000 0.467 72 S N 1.468 117.464 115.700 0.494 0.000 2.536 72 S HA 0.718 5.190 4.470 0.003 0.000 0.271 72 S C -1.687 172.829 174.600 -0.140 0.000 1.134 72 S CA -0.767 57.584 58.200 0.251 0.000 0.897 72 S CB 2.031 65.270 63.200 0.065 0.000 1.094 72 S HN 0.600 nan 8.310 nan 0.000 0.473 73 L N 1.356 122.371 121.223 -0.346 0.000 2.416 73 L HA 0.892 5.233 4.340 0.003 0.000 0.263 73 L C -0.330 176.302 176.870 -0.396 0.000 1.065 73 L CA 0.382 54.758 54.840 -0.773 0.000 0.798 73 L CB 1.920 43.459 42.059 -0.867 0.000 1.267 73 L HN 1.000 nan 8.230 nan 0.000 0.467 74 T N 2.161 116.496 114.554 -0.364 0.000 2.982 74 T HA 0.558 4.910 4.350 0.003 0.000 0.321 74 T C -0.977 173.525 174.700 -0.329 0.000 1.229 74 T CA -0.196 61.735 62.100 -0.282 0.000 1.044 74 T CB 1.149 69.886 68.868 -0.220 0.000 1.184 74 T HN 0.382 nan 8.240 nan 0.000 0.477 75 I N 2.757 123.125 120.570 -0.337 0.000 2.563 75 I HA 0.177 4.349 4.170 0.003 0.000 0.276 75 I C 1.543 177.489 176.117 -0.285 0.000 1.074 75 I CA -0.577 60.462 61.300 -0.435 0.000 1.124 75 I CB 1.551 39.259 38.000 -0.486 0.000 1.225 75 I HN 0.814 nan 8.210 nan 0.000 0.482 76 S N 3.379 118.932 115.700 -0.245 0.000 2.387 76 S HA -0.128 4.344 4.470 0.003 0.000 0.230 76 S C 0.994 175.513 174.600 -0.135 0.000 1.035 76 S CA 1.167 59.270 58.200 -0.162 0.000 1.014 76 S CB -0.078 63.042 63.200 -0.133 0.000 0.836 76 S HN 0.648 nan 8.310 nan 0.000 0.466 77 N N 1.165 119.773 118.700 -0.152 0.000 2.664 77 N HA 0.292 5.034 4.740 0.003 0.000 0.257 77 N C -1.456 173.979 175.510 -0.124 0.000 1.108 77 N CA -0.546 52.438 53.050 -0.110 0.000 0.822 77 N CB 1.291 39.730 38.487 -0.080 0.000 1.199 77 N HN 0.298 nan 8.380 nan 0.000 0.529 78 L N 2.777 123.934 121.223 -0.110 0.000 2.562 78 L HA 0.178 4.519 4.340 0.003 0.000 0.271 78 L C 0.415 177.254 176.870 -0.051 0.000 1.167 78 L CA 0.756 55.539 54.840 -0.095 0.000 0.917 78 L CB 0.039 42.056 42.059 -0.069 0.000 1.187 78 L HN 0.359 nan 8.230 nan 0.000 0.482 79 E N 2.830 123.011 120.200 -0.032 0.000 2.250 79 E HA 0.067 4.419 4.350 0.003 0.000 0.269 79 E C 0.245 176.865 176.600 0.033 0.000 1.018 79 E CA -0.428 55.977 56.400 0.008 0.000 0.873 79 E CB 1.720 31.440 29.700 0.032 0.000 1.134 79 E HN 0.659 nan 8.360 nan 0.000 0.403 80 Q N 2.063 121.881 119.800 0.031 0.000 2.061 80 Q HA -0.225 4.116 4.340 0.003 0.000 0.204 80 Q C 1.580 177.613 176.000 0.055 0.000 0.984 80 Q CA 2.434 58.257 55.803 0.034 0.000 0.846 80 Q CB -0.156 28.595 28.738 0.021 0.000 0.902 80 Q HN 0.672 nan 8.270 nan 0.000 0.421 81 E N -0.784 119.456 120.200 0.066 0.000 2.333 81 E HA -0.185 4.167 4.350 0.003 0.000 0.198 81 E C 0.623 177.302 176.600 0.131 0.000 1.007 81 E CA 1.231 57.681 56.400 0.084 0.000 0.845 81 E CB -0.197 29.555 29.700 0.086 0.000 0.766 81 E HN 0.362 nan 8.360 nan 0.000 0.507 82 D N 0.566 121.061 120.400 0.158 0.000 2.363 82 D HA 0.007 4.649 4.640 0.003 0.000 0.226 82 D C -0.059 176.401 176.300 0.268 0.000 1.020 82 D CA 0.280 54.438 54.000 0.263 0.000 0.892 82 D CB 0.062 40.983 40.800 0.202 0.000 0.900 82 D HN 0.212 nan 8.370 nan 0.000 0.531 83 I N 1.536 122.203 120.570 0.161 0.000 2.372 83 I HA 0.187 4.359 4.170 0.003 0.000 0.298 83 I C 0.587 176.769 176.117 0.108 0.000 1.137 83 I CA -0.309 61.073 61.300 0.137 0.000 1.314 83 I CB -0.337 37.712 38.000 0.082 0.000 1.444 83 I HN -0.132 nan 8.210 nan 0.000 0.541 84 A N 4.204 127.093 122.820 0.117 0.000 2.594 84 A HA 0.868 5.190 4.320 0.003 0.000 0.307 84 A C -0.607 176.924 177.584 -0.088 0.000 1.203 84 A CA -0.572 51.441 52.037 -0.039 0.000 0.644 84 A CB 0.868 19.752 19.000 -0.192 0.000 1.349 84 A HN 0.311 nan 8.150 nan 0.000 0.510 85 T N 0.731 115.146 114.554 -0.231 0.000 2.797 85 T HA 0.631 4.983 4.350 0.003 0.000 0.279 85 T C -1.614 172.835 174.700 -0.418 0.000 0.991 85 T CA 0.200 62.167 62.100 -0.222 0.000 0.979 85 T CB 0.517 69.291 68.868 -0.157 0.000 0.943 85 T HN 0.340 nan 8.240 nan 0.000 0.444 86 Y N 1.670 121.894 120.300 -0.127 0.000 2.341 86 Y HA 0.610 5.162 4.550 0.003 0.000 0.338 86 Y C -0.580 175.275 175.900 -0.075 0.000 0.965 86 Y CA -1.336 56.791 58.100 0.045 0.000 1.108 86 Y CB 1.080 39.651 38.460 0.186 0.000 1.180 86 Y HN 0.554 nan 8.280 nan 0.000 0.458 87 F N 2.682 122.862 119.950 0.384 0.000 2.467 87 F HA 0.529 5.058 4.527 0.003 0.000 0.336 87 F C 0.101 176.089 175.800 0.313 0.000 1.123 87 F CA -1.221 56.976 58.000 0.327 0.000 0.964 87 F CB 1.038 40.203 39.000 0.274 0.000 1.136 87 F HN 0.555 nan 8.300 nan 0.000 0.447 88 c N 2.337 121.089 118.600 0.254 0.000 2.351 88 c HA 0.847 5.419 4.570 0.003 0.000 0.359 88 c C -0.443 173.665 174.090 0.030 0.000 1.193 88 c CA -0.538 55.655 56.329 -0.226 0.000 2.270 88 c CB 1.308 43.455 42.510 -0.605 0.000 2.369 88 c HN 0.902 nan 8.230 nan 0.000 0.553 89 Q N 1.057 120.763 119.800 -0.156 0.000 2.435 89 Q HA 0.497 4.839 4.340 0.003 0.000 0.282 89 Q C -1.716 174.120 176.000 -0.274 0.000 1.020 89 Q CA -0.177 55.480 55.803 -0.242 0.000 0.820 89 Q CB 2.317 30.824 28.738 -0.385 0.000 1.436 89 Q HN 0.957 nan 8.270 nan 0.000 0.395 90 Q N 0.091 119.731 119.800 -0.267 0.000 2.266 90 Q HA 0.712 5.054 4.340 0.003 0.000 0.261 90 Q C -0.112 175.820 176.000 -0.114 0.000 0.985 90 Q CA -0.447 55.245 55.803 -0.186 0.000 0.873 90 Q CB 1.669 30.314 28.738 -0.155 0.000 1.306 90 Q HN 0.669 nan 8.270 nan 0.000 0.447 91 G N 1.244 110.044 108.800 -0.000 0.000 4.331 91 G HA2 0.088 4.050 3.960 0.003 0.000 0.299 91 G HA3 0.088 4.050 3.960 0.003 0.000 0.299 91 G C -0.105 174.893 174.900 0.164 0.000 1.158 91 G CA -0.349 44.775 45.100 0.039 0.000 0.916 91 G HN 0.631 nan 8.290 nan 0.000 0.553 92 N N 0.078 118.879 118.700 0.168 0.000 2.348 92 N HA 0.271 5.013 4.740 0.003 0.000 0.183 92 N C 0.932 176.508 175.510 0.109 0.000 1.094 92 N CA 1.311 54.504 53.050 0.238 0.000 0.885 92 N CB 0.747 39.285 38.487 0.084 0.000 1.065 92 N HN 0.418 nan 8.380 nan 0.000 0.472 93 T N -0.700 113.879 114.554 0.043 0.000 2.853 93 T HA 0.508 4.860 4.350 0.003 0.000 0.311 93 T C -1.123 173.573 174.700 -0.005 0.000 1.307 93 T CA -0.639 61.472 62.100 0.020 0.000 1.019 93 T CB 0.622 69.496 68.868 0.009 0.000 1.264 93 T HN -0.028 nan 8.240 nan 0.000 0.497 94 L N 3.183 124.403 121.223 -0.005 0.000 2.334 94 L HA 0.578 4.920 4.340 0.003 0.000 0.277 94 L C -1.428 175.434 176.870 -0.013 0.000 1.075 94 L CA -1.651 53.180 54.840 -0.015 0.000 0.804 94 L CB 1.257 43.310 42.059 -0.011 0.000 1.174 94 L HN 0.634 nan 8.230 nan 0.000 0.438 95 P HA 0.288 nan 4.420 nan 0.000 0.278 95 P C -1.024 176.245 177.300 -0.051 0.000 1.266 95 P CA -0.807 62.277 63.100 -0.027 0.000 0.807 95 P CB 0.681 32.371 31.700 -0.017 0.000 1.094 96 R N 0.497 120.953 120.500 -0.074 0.000 2.438 96 R HA 0.385 4.726 4.340 0.003 0.000 0.287 96 R C 0.287 176.474 176.300 -0.188 0.000 1.077 96 R CA 0.131 56.139 56.100 -0.153 0.000 1.034 96 R CB -0.243 29.941 30.300 -0.192 0.000 0.993 96 R HN 0.636 nan 8.270 nan 0.000 0.459 97 T N -0.407 113.996 114.554 -0.252 0.000 2.876 97 T HA 0.669 5.021 4.350 0.003 0.000 0.289 97 T C -0.271 174.243 174.700 -0.309 0.000 1.014 97 T CA -0.655 61.337 62.100 -0.179 0.000 0.986 97 T CB 1.113 69.940 68.868 -0.068 0.000 1.021 97 T HN 0.235 nan 8.240 nan 0.000 0.458 98 F N 0.508 120.455 119.950 -0.005 0.000 2.523 98 F HA 0.724 5.252 4.527 0.003 0.000 0.329 98 F C 1.245 177.100 175.800 0.092 0.000 1.061 98 F CA -0.471 57.551 58.000 0.035 0.000 0.967 98 F CB 1.598 40.580 39.000 -0.030 0.000 1.218 98 F HN 0.984 nan 8.300 nan 0.000 0.480 99 G N -0.174 108.851 108.800 0.374 0.000 2.588 99 G HA2 0.388 4.350 3.960 0.003 0.000 0.281 99 G HA3 0.388 4.350 3.960 0.003 0.000 0.281 99 G C 0.894 176.029 174.900 0.393 0.000 1.236 99 G CA -0.286 44.982 45.100 0.280 0.000 0.969 99 G HN 0.920 nan 8.290 nan 0.000 0.504 100 G N -1.424 107.526 108.800 0.250 0.000 2.848 100 G HA2 0.471 4.433 3.960 0.003 0.000 0.208 100 G HA3 0.471 4.433 3.960 0.003 0.000 0.208 100 G C 1.014 175.998 174.900 0.139 0.000 1.152 100 G CA 0.941 46.181 45.100 0.233 0.000 0.789 100 G HN 1.914 nan 8.290 nan 0.000 0.531 101 G N -1.428 107.359 108.800 -0.021 0.000 2.731 101 G HA2 0.059 4.021 3.960 0.003 0.000 0.686 101 G HA3 0.059 4.021 3.960 0.003 0.000 0.686 101 G C -0.480 174.265 174.900 -0.258 0.000 1.395 101 G CA -0.250 44.477 45.100 -0.622 0.000 0.870 101 G HN 0.650 nan 8.290 nan 0.000 0.591 102 T N 1.778 116.216 114.554 -0.194 0.000 2.890 102 T HA 0.779 5.131 4.350 0.003 0.000 0.295 102 T C 0.433 175.152 174.700 0.031 0.000 0.993 102 T CA 0.313 62.400 62.100 -0.021 0.000 0.979 102 T CB 1.423 70.334 68.868 0.072 0.000 0.967 102 T HN 1.317 nan 8.240 nan 0.000 0.441 103 K N 3.448 123.858 120.400 0.017 0.000 2.138 103 K HA 0.824 5.146 4.320 0.003 0.000 0.263 103 K C -0.465 176.196 176.600 0.103 0.000 0.965 103 K CA -0.640 55.682 56.287 0.059 0.000 0.868 103 K CB 0.556 33.073 32.500 0.029 0.000 1.083 103 K HN 0.660 nan 8.250 nan 0.000 0.443 104 L N 1.677 122.987 121.223 0.145 0.000 2.360 104 L HA 0.684 5.026 4.340 0.003 0.000 0.271 104 L C 0.294 177.238 176.870 0.122 0.000 1.057 104 L CA -0.954 53.966 54.840 0.134 0.000 0.803 104 L CB 1.719 43.878 42.059 0.165 0.000 1.207 104 L HN 1.066 nan 8.230 nan 0.000 0.445 105 E N 0.923 121.197 120.200 0.124 0.000 2.433 105 E HA 0.644 4.996 4.350 0.003 0.000 0.278 105 E C -1.302 175.379 176.600 0.135 0.000 0.976 105 E CA -0.810 55.677 56.400 0.145 0.000 0.793 105 E CB 1.792 31.628 29.700 0.228 0.000 1.311 105 E HN 0.386 nan 8.360 nan 0.000 0.460 106 I N 1.984 122.630 120.570 0.128 0.000 2.577 106 I HA 0.223 4.395 4.170 0.003 0.000 0.305 106 I C 1.275 177.446 176.117 0.090 0.000 0.986 106 I CA -1.250 60.102 61.300 0.087 0.000 1.189 106 I CB 1.512 39.529 38.000 0.029 0.000 1.355 106 I HN 0.769 nan 8.210 nan 0.000 0.476 107 K N 4.254 124.667 120.400 0.023 0.000 2.396 107 K HA -0.252 4.070 4.320 0.003 0.000 0.203 107 K C 0.642 177.107 176.600 -0.225 0.000 1.033 107 K CA 1.354 57.611 56.287 -0.050 0.000 0.935 107 K CB -0.628 31.841 32.500 -0.051 0.000 0.755 107 K HN 0.638 nan 8.250 nan 0.000 0.501 108 R N 1.005 121.300 120.500 -0.341 0.000 2.448 108 R HA -0.115 4.227 4.340 0.003 0.000 0.272 108 R C 0.037 175.852 176.300 -0.808 0.000 0.935 108 R CA 1.069 56.806 56.100 -0.606 0.000 1.084 108 R CB -0.073 29.784 30.300 -0.739 0.000 0.840 108 R HN 0.506 nan 8.270 nan 0.000 0.432 109 A N 3.416 125.977 122.820 -0.432 0.000 2.304 109 A HA 0.188 4.510 4.320 0.003 0.000 0.301 109 A C -0.546 176.959 177.584 -0.132 0.000 1.132 109 A CA -0.684 51.208 52.037 -0.241 0.000 0.819 109 A CB 0.548 19.485 19.000 -0.104 0.000 1.094 109 A HN 0.688 nan 8.150 nan 0.000 0.492 110 D N 0.709 121.155 120.400 0.076 0.000 2.730 110 D HA 0.214 4.856 4.640 0.003 0.000 0.225 110 D C 0.970 177.393 176.300 0.205 0.000 1.107 110 D CA 1.588 55.748 54.000 0.267 0.000 0.837 110 D CB 0.673 41.604 40.800 0.219 0.000 1.171 110 D HN 0.610 nan 8.370 nan 0.000 0.498 111 A N 2.447 125.436 122.820 0.280 0.000 1.997 111 A HA 0.621 4.943 4.320 0.003 0.000 0.198 111 A C 0.504 178.161 177.584 0.122 0.000 1.449 111 A CA 0.912 53.055 52.037 0.177 0.000 0.908 111 A CB -0.042 19.068 19.000 0.183 0.000 0.984 111 A HN 1.344 nan 8.150 nan 0.000 0.487 112 A N -0.170 122.691 122.820 0.069 0.000 2.433 112 A HA 0.113 4.435 4.320 0.003 0.000 0.685 112 A C -2.592 174.974 177.584 -0.031 0.000 0.139 112 A CA -0.016 51.981 52.037 -0.066 0.000 0.033 112 A CB -1.943 17.076 19.000 0.031 0.000 3.970 112 A HN 0.496 nan 8.150 nan 0.000 0.547 113 P HA 0.283 nan 4.420 nan 0.000 0.268 113 P C -0.044 177.278 177.300 0.037 0.000 1.204 113 P CA 0.430 63.543 63.100 0.022 0.000 0.768 113 P CB 0.541 32.160 31.700 -0.135 0.000 0.842 114 T N 2.937 117.545 114.554 0.090 0.000 2.738 114 T HA 0.283 4.635 4.350 0.003 0.000 0.298 114 T C 0.251 175.008 174.700 0.095 0.000 0.962 114 T CA -0.313 61.832 62.100 0.075 0.000 0.972 114 T CB 0.306 69.223 68.868 0.081 0.000 0.928 114 T HN 0.107 nan 8.240 nan 0.000 0.474 115 V N 3.565 123.515 119.914 0.059 0.000 2.539 115 V HA 0.606 4.728 4.120 0.003 0.000 0.292 115 V C 0.150 176.277 176.094 0.054 0.000 1.045 115 V CA -0.594 61.743 62.300 0.062 0.000 0.945 115 V CB 1.789 33.608 31.823 -0.006 0.000 0.993 115 V HN 0.918 nan 8.190 nan 0.000 0.464 116 S N 4.302 120.057 115.700 0.092 0.000 2.619 116 S HA 0.713 5.185 4.470 0.003 0.000 0.280 116 S C -0.808 173.676 174.600 -0.193 0.000 1.150 116 S CA -0.523 57.642 58.200 -0.057 0.000 0.978 116 S CB 1.462 64.727 63.200 0.109 0.000 1.041 116 S HN 0.537 nan 8.310 nan 0.000 0.485 117 I N 0.468 120.820 120.570 -0.364 0.000 2.498 117 I HA 0.746 4.918 4.170 0.003 0.000 0.301 117 I C -0.893 174.862 176.117 -0.604 0.000 0.984 117 I CA -1.076 60.122 61.300 -0.171 0.000 1.204 117 I CB -0.102 37.998 38.000 0.166 0.000 1.362 117 I HN 0.444 nan 8.210 nan 0.000 0.471 118 F N 3.653 123.631 119.950 0.047 0.000 2.617 118 F HA 0.578 5.106 4.527 0.002 0.000 0.325 118 F C -2.466 173.230 175.800 -0.174 0.000 1.179 118 F CA -1.681 56.256 58.000 -0.104 0.000 0.965 118 F CB 1.785 40.699 39.000 -0.144 0.000 1.232 118 F HN 0.288 nan 8.300 nan 0.000 0.461 119 P HA 0.264 nan 4.420 nan 0.000 0.275 119 P C -2.505 174.657 177.300 -0.230 0.000 1.266 119 P CA -1.042 61.779 63.100 -0.465 0.000 0.793 119 P CB 0.276 31.448 31.700 -0.880 0.000 1.074 120 P HA 0.085 nan 4.420 nan 0.000 0.273 120 P C -0.410 176.797 177.300 -0.155 0.000 1.250 120 P CA -0.015 62.931 63.100 -0.257 0.000 0.793 120 P CB 0.256 31.713 31.700 -0.404 0.000 1.011 121 S N -0.758 114.872 115.700 -0.117 0.000 2.646 121 S HA 0.247 4.719 4.470 0.003 0.000 0.276 121 S C 1.225 175.792 174.600 -0.055 0.000 1.222 121 S CA -0.417 57.739 58.200 -0.073 0.000 1.014 121 S CB 0.875 64.036 63.200 -0.064 0.000 0.991 121 S HN 0.289 nan 8.310 nan 0.000 0.533 122 S N 1.011 116.691 115.700 -0.033 0.000 2.380 122 S HA -0.261 4.211 4.470 0.003 0.000 0.229 122 S C 1.776 176.363 174.600 -0.022 0.000 1.050 122 S CA 1.917 60.107 58.200 -0.017 0.000 1.100 122 S CB -0.826 62.367 63.200 -0.011 0.000 0.984 122 S HN 0.931 nan 8.310 nan 0.000 0.434 123 E N 0.771 120.954 120.200 -0.027 0.000 2.086 123 E HA -0.319 4.033 4.350 0.003 0.000 0.205 123 E C 2.260 178.839 176.600 -0.035 0.000 1.027 123 E CA 1.734 58.117 56.400 -0.028 0.000 0.830 123 E CB -0.223 29.459 29.700 -0.030 0.000 0.751 123 E HN 0.630 nan 8.360 nan 0.000 0.456 124 Q N -0.032 119.738 119.800 -0.051 0.000 2.230 124 Q HA -0.119 4.223 4.340 0.003 0.000 0.202 124 Q C 2.264 178.231 176.000 -0.054 0.000 0.963 124 Q CA 0.779 56.545 55.803 -0.062 0.000 0.866 124 Q CB 0.042 28.725 28.738 -0.091 0.000 0.931 124 Q HN 0.412 nan 8.270 nan 0.000 0.452 125 L N 0.467 121.663 121.223 -0.044 0.000 2.217 125 L HA -0.101 4.241 4.340 0.003 0.000 0.211 125 L C 2.594 179.464 176.870 -0.001 0.000 1.107 125 L CA 1.527 56.358 54.840 -0.016 0.000 0.783 125 L CB -0.405 41.662 42.059 0.013 0.000 0.919 125 L HN 0.392 nan 8.230 nan 0.000 0.442 126 T N -4.237 110.313 114.554 -0.007 0.000 2.985 126 T HA -0.101 4.251 4.350 0.003 0.000 0.266 126 T C 1.825 176.521 174.700 -0.007 0.000 1.076 126 T CA 0.910 63.008 62.100 -0.003 0.000 1.135 126 T CB -0.262 68.603 68.868 -0.005 0.000 0.890 126 T HN 0.345 nan 8.240 nan 0.000 0.480 127 S N 0.666 116.357 115.700 -0.015 0.000 2.593 127 S HA 0.405 4.877 4.470 0.003 0.000 0.217 127 S C 1.702 176.293 174.600 -0.014 0.000 0.966 127 S CA 0.268 58.458 58.200 -0.016 0.000 0.914 127 S CB -0.923 62.264 63.200 -0.023 0.000 0.776 127 S HN 1.317 nan 8.310 nan 0.000 0.523 128 G N -0.245 108.549 108.800 -0.010 0.000 2.198 128 G HA2 0.021 3.982 3.960 0.003 0.000 0.257 128 G HA3 0.021 3.982 3.960 0.003 0.000 0.257 128 G C 0.217 175.110 174.900 -0.012 0.000 1.042 128 G CA -0.191 44.907 45.100 -0.003 0.000 0.791 128 G HN 1.250 nan 8.290 nan 0.000 0.502 129 G N -1.381 107.401 108.800 -0.031 0.000 2.563 129 G HA2 0.964 4.925 3.960 0.003 0.000 0.302 129 G HA3 0.964 4.925 3.960 0.003 0.000 0.302 129 G C -0.560 174.279 174.900 -0.101 0.000 1.301 129 G CA -0.011 45.057 45.100 -0.054 0.000 0.965 129 G HN 1.684 nan 8.290 nan 0.000 0.480 130 A N 0.616 123.351 122.820 -0.141 0.000 2.381 130 A HA 0.815 5.137 4.320 0.003 0.000 0.299 130 A C -0.452 176.953 177.584 -0.298 0.000 1.049 130 A CA -0.560 51.307 52.037 -0.284 0.000 0.715 130 A CB 1.693 20.452 19.000 -0.402 0.000 1.222 130 A HN 0.867 nan 8.150 nan 0.000 0.428 131 S N 1.073 116.580 115.700 -0.321 0.000 2.707 131 S HA 0.501 4.973 4.470 0.003 0.000 0.303 131 S C -0.556 173.855 174.600 -0.315 0.000 1.132 131 S CA -0.444 57.585 58.200 -0.284 0.000 1.046 131 S CB 1.492 64.574 63.200 -0.197 0.000 1.004 131 S HN 0.651 nan 8.310 nan 0.000 0.483 132 V N 4.201 123.892 119.914 -0.371 0.000 2.432 132 V HA 0.452 4.574 4.120 0.003 0.000 0.275 132 V C -0.114 175.887 176.094 -0.154 0.000 1.043 132 V CA -0.461 61.672 62.300 -0.277 0.000 0.925 132 V CB 1.268 32.866 31.823 -0.375 0.000 0.985 132 V HN 0.659 nan 8.190 nan 0.000 0.466 133 V N 4.345 124.292 119.914 0.055 0.000 2.555 133 V HA 0.527 4.649 4.120 0.003 0.000 0.302 133 V C -0.184 176.071 176.094 0.269 0.000 1.038 133 V CA -0.520 61.835 62.300 0.091 0.000 0.887 133 V CB 1.854 33.562 31.823 -0.192 0.000 0.991 133 V HN 1.009 nan 8.190 nan 0.000 0.434 134 c N 5.544 124.292 118.600 0.247 0.000 2.563 134 c HA 0.823 5.395 4.570 0.003 0.000 0.314 134 c C -1.245 172.905 174.090 0.100 0.000 1.199 134 c CA -0.524 55.896 56.329 0.152 0.000 1.564 134 c CB 0.885 43.401 42.510 0.009 0.000 2.173 134 c HN 0.673 nan 8.230 nan 0.000 0.485 135 F N 4.683 124.787 119.950 0.257 0.000 2.495 135 F HA 0.729 5.259 4.527 0.005 0.000 0.327 135 F C -0.231 175.644 175.800 0.126 0.000 1.103 135 F CA -1.163 56.956 58.000 0.199 0.000 0.949 135 F CB 1.715 40.883 39.000 0.280 0.000 1.142 135 F HN 0.318 nan 8.300 nan 0.000 0.457 136 L N 4.785 126.215 121.223 0.345 0.000 2.401 136 L HA 0.402 4.744 4.340 0.003 0.000 0.263 136 L C -0.490 176.585 176.870 0.341 0.000 1.004 136 L CA -0.245 54.741 54.840 0.243 0.000 0.881 136 L CB 0.616 42.752 42.059 0.129 0.000 1.219 136 L HN 0.417 nan 8.230 nan 0.000 0.441 137 N N 2.049 120.902 118.700 0.255 0.000 2.456 137 N HA 0.279 5.021 4.740 0.003 0.000 0.296 137 N C -0.208 175.418 175.510 0.193 0.000 1.102 137 N CA -0.697 52.463 53.050 0.184 0.000 0.924 137 N CB 1.271 39.800 38.487 0.070 0.000 1.186 137 N HN 0.402 nan 8.380 nan 0.000 0.492 138 N N 0.041 118.789 118.700 0.081 0.000 2.669 138 N HA -0.226 4.516 4.740 0.003 0.000 0.266 138 N C -0.924 174.646 175.510 0.099 0.000 1.024 138 N CA 0.700 53.762 53.050 0.020 0.000 0.766 138 N CB -1.577 36.924 38.487 0.023 0.000 0.898 138 N HN 0.456 nan 8.380 nan 0.000 0.548 139 F N -2.010 118.007 119.950 0.111 0.000 2.461 139 F HA 0.843 5.372 4.527 0.003 0.000 0.332 139 F C -0.006 175.978 175.800 0.307 0.000 1.073 139 F CA -1.473 56.570 58.000 0.072 0.000 1.017 139 F CB 1.062 39.958 39.000 -0.172 0.000 1.301 139 F HN 0.043 nan 8.300 nan 0.000 0.492 140 Y N 1.658 122.208 120.300 0.417 0.000 2.436 140 Y HA 0.439 4.991 4.550 0.003 0.000 0.327 140 Y C -2.907 173.283 175.900 0.484 0.000 1.138 140 Y CA -2.347 56.000 58.100 0.411 0.000 1.042 140 Y CB 2.003 40.608 38.460 0.241 0.000 1.302 140 Y HN 0.508 nan 8.280 nan 0.000 0.439 141 P HA 0.128 nan 4.420 nan 0.000 0.302 141 P C -0.432 176.716 177.300 -0.253 0.000 1.301 141 P CA -0.027 62.559 63.100 -0.857 0.000 0.745 141 P CB 0.867 32.138 31.700 -0.717 0.000 1.331 142 K N -2.089 117.887 120.400 -0.706 0.000 2.487 142 K HA 0.117 4.439 4.320 0.003 0.000 0.192 142 K C 0.486 177.007 176.600 -0.130 0.000 1.027 142 K CA 0.312 56.155 56.287 -0.741 0.000 1.054 142 K CB -1.069 30.397 32.500 -1.722 0.000 0.824 142 K HN 0.386 nan 8.250 nan 0.000 0.510 143 D N 1.912 122.238 120.400 -0.124 0.000 2.351 143 D HA 0.466 5.108 4.640 0.003 0.000 0.251 143 D C -0.405 175.866 176.300 -0.047 0.000 1.137 143 D CA -0.196 53.728 54.000 -0.128 0.000 0.879 143 D CB 0.520 41.209 40.800 -0.186 0.000 1.181 143 D HN 0.368 nan 8.370 nan 0.000 0.448 144 I N 0.903 121.442 120.570 -0.050 0.000 2.771 144 I HA 0.307 4.479 4.170 0.003 0.000 0.291 144 I C -1.723 174.399 176.117 0.008 0.000 1.527 144 I CA -0.649 60.614 61.300 -0.062 0.000 1.024 144 I CB 2.119 39.949 38.000 -0.284 0.000 1.388 144 I HN 0.528 nan 8.210 nan 0.000 0.447 145 N N 4.819 123.513 118.700 -0.010 0.000 2.258 145 N HA 0.665 5.407 4.740 0.003 0.000 0.299 145 N C -1.620 173.888 175.510 -0.002 0.000 1.047 145 N CA -0.474 52.594 53.050 0.030 0.000 0.814 145 N CB 3.087 41.578 38.487 0.007 0.000 1.413 145 N HN 0.211 nan 8.380 nan 0.000 0.478 146 V N 1.580 121.506 119.914 0.020 0.000 2.715 146 V HA 0.615 4.737 4.120 0.003 0.000 0.310 146 V C -1.031 175.020 176.094 -0.073 0.000 1.054 146 V CA -0.452 61.803 62.300 -0.075 0.000 0.928 146 V CB 1.771 33.524 31.823 -0.117 0.000 1.007 146 V HN 0.668 nan 8.190 nan 0.000 0.437 147 K N 4.503 124.805 120.400 -0.162 0.000 2.482 147 K HA 0.490 4.812 4.320 0.003 0.000 0.251 147 K C -1.949 174.544 176.600 -0.178 0.000 0.936 147 K CA -0.439 55.796 56.287 -0.086 0.000 0.791 147 K CB 1.430 33.907 32.500 -0.038 0.000 1.213 147 K HN 0.652 nan 8.250 nan 0.000 0.428 148 W N 3.155 124.464 121.300 0.015 0.000 2.438 148 W HA 0.484 5.149 4.660 0.008 0.000 0.324 148 W C -0.268 176.245 176.519 -0.011 0.000 1.119 148 W CA -0.458 56.896 57.345 0.015 0.000 1.221 148 W CB 1.559 31.041 29.460 0.036 0.000 1.253 148 W HN 0.257 nan 8.180 nan 0.000 0.555 149 K N 3.441 123.988 120.400 0.245 0.000 2.397 149 K HA 0.531 4.853 4.320 0.003 0.000 0.253 149 K C -1.065 175.534 176.600 -0.002 0.000 0.932 149 K CA -0.759 55.573 56.287 0.075 0.000 0.795 149 K CB 1.989 34.485 32.500 -0.008 0.000 1.159 149 K HN 0.335 nan 8.250 nan 0.000 0.424 150 I N 2.771 123.272 120.570 -0.116 0.000 2.355 150 I HA 0.083 4.254 4.170 0.003 0.000 0.288 150 I C -0.263 175.600 176.117 -0.423 0.000 0.999 150 I CA -0.245 60.846 61.300 -0.348 0.000 1.163 150 I CB 1.407 39.229 38.000 -0.296 0.000 1.316 150 I HN 0.724 nan 8.210 nan 0.000 0.454 151 D N 5.297 125.421 120.400 -0.461 0.000 2.882 151 D HA -0.202 4.440 4.640 0.003 0.000 0.229 151 D C 0.967 177.144 176.300 -0.205 0.000 1.167 151 D CA 1.869 55.679 54.000 -0.315 0.000 0.759 151 D CB -0.725 39.882 40.800 -0.321 0.000 1.088 151 D HN 1.119 nan 8.370 nan 0.000 0.425 152 G N -2.175 106.520 108.800 -0.174 0.000 2.163 152 G HA2 -0.071 3.891 3.960 0.003 0.000 0.213 152 G HA3 -0.071 3.891 3.960 0.003 0.000 0.213 152 G C 0.292 175.140 174.900 -0.086 0.000 0.991 152 G CA 0.744 45.777 45.100 -0.110 0.000 0.653 152 G HN 1.410 nan 8.290 nan 0.000 0.518 153 S N -2.183 113.460 115.700 -0.095 0.000 2.843 153 S HA 0.905 5.377 4.470 0.003 0.000 0.301 153 S C 0.996 175.579 174.600 -0.028 0.000 1.206 153 S CA 0.944 59.109 58.200 -0.057 0.000 0.875 153 S CB 0.712 63.875 63.200 -0.061 0.000 1.248 153 S HN 2.063 nan 8.310 nan 0.000 0.555 154 E N 0.609 120.802 120.200 -0.012 0.000 3.799 154 E HA -0.145 4.207 4.350 0.003 0.000 0.423 154 E C 0.508 177.139 176.600 0.051 0.000 1.659 154 E CA 2.371 58.780 56.400 0.015 0.000 1.942 154 E CB -1.391 28.311 29.700 0.002 0.000 1.575 154 E HN 1.966 nan 8.360 nan 0.000 0.373 155 R N -0.438 120.090 120.500 0.046 0.000 1.955 155 R HA -0.122 4.220 4.340 0.003 0.000 0.380 155 R C 0.831 177.190 176.300 0.098 0.000 1.164 155 R CA 1.190 57.328 56.100 0.064 0.000 0.888 155 R CB -1.529 28.814 30.300 0.072 0.000 2.758 155 R HN 0.701 nan 8.270 nan 0.000 0.488 156 Q N 0.933 120.775 119.800 0.070 0.000 2.581 156 Q HA 0.189 4.531 4.340 0.003 0.000 0.222 156 Q C -0.047 175.987 176.000 0.056 0.000 0.904 156 Q CA 0.135 55.987 55.803 0.081 0.000 0.923 156 Q CB 0.159 28.936 28.738 0.063 0.000 1.117 156 Q HN 0.573 nan 8.270 nan 0.000 0.618 157 N N 1.652 120.373 118.700 0.034 0.000 2.301 157 N HA 0.016 4.757 4.740 0.003 0.000 0.267 157 N C 0.936 176.441 175.510 -0.008 0.000 1.304 157 N CA 1.538 54.599 53.050 0.017 0.000 0.851 157 N CB 0.326 38.822 38.487 0.014 0.000 1.070 157 N HN 0.558 nan 8.380 nan 0.000 0.483 158 G N 0.246 109.037 108.800 -0.015 0.000 2.159 158 G HA2 -0.250 3.712 3.960 0.003 0.000 0.227 158 G HA3 -0.250 3.712 3.960 0.003 0.000 0.227 158 G C -0.169 174.681 174.900 -0.082 0.000 0.986 158 G CA -0.103 44.966 45.100 -0.052 0.000 0.651 158 G HN 0.487 nan 8.290 nan 0.000 0.523 159 V N 1.743 121.639 119.914 -0.031 0.000 2.432 159 V HA 0.662 4.784 4.120 0.003 0.000 0.275 159 V C 0.591 176.709 176.094 0.039 0.000 1.043 159 V CA -0.346 61.958 62.300 0.006 0.000 0.925 159 V CB 1.535 33.454 31.823 0.160 0.000 0.985 159 V HN 0.305 nan 8.190 nan 0.000 0.466 160 L N 5.245 126.482 121.223 0.024 0.000 2.349 160 L HA 0.578 4.920 4.340 0.003 0.000 0.278 160 L C -0.565 176.288 176.870 -0.029 0.000 0.996 160 L CA -0.402 54.440 54.840 0.004 0.000 0.825 160 L CB 1.824 43.872 42.059 -0.019 0.000 1.243 160 L HN 0.613 nan 8.230 nan 0.000 0.412 161 N N 1.046 119.676 118.700 -0.116 0.000 2.272 161 N HA 0.719 5.461 4.740 0.003 0.000 0.305 161 N C -1.251 173.823 175.510 -0.727 0.000 1.103 161 N CA -0.573 52.242 53.050 -0.393 0.000 0.791 161 N CB 2.320 40.548 38.487 -0.432 0.000 1.356 161 N HN 0.590 nan 8.380 nan 0.000 0.486 162 S N -0.120 115.053 115.700 -0.879 0.000 2.536 162 S HA 0.596 5.067 4.470 0.003 0.000 0.271 162 S C -1.660 172.575 174.600 -0.609 0.000 1.134 162 S CA -1.020 56.784 58.200 -0.661 0.000 0.897 162 S CB 1.369 64.463 63.200 -0.176 0.000 1.094 162 S HN 0.467 nan 8.310 nan 0.000 0.473 163 W N 1.563 122.945 121.300 0.137 0.000 2.761 163 W HA 0.522 5.184 4.660 0.004 0.000 0.340 163 W C 0.388 176.983 176.519 0.127 0.000 1.072 163 W CA -0.739 56.703 57.345 0.162 0.000 1.215 163 W CB 2.105 31.672 29.460 0.177 0.000 1.420 163 W HN 0.872 nan 8.180 nan 0.000 0.519 164 T N -1.042 113.700 114.554 0.313 0.000 2.899 164 T HA 0.142 4.494 4.350 0.003 0.000 0.284 164 T C -0.183 174.632 174.700 0.191 0.000 1.004 164 T CA -0.292 61.916 62.100 0.180 0.000 1.043 164 T CB 1.831 70.740 68.868 0.068 0.000 1.013 164 T HN 0.266 nan 8.240 nan 0.000 0.518 165 D N 0.428 120.892 120.400 0.106 0.000 2.371 165 D HA 0.134 4.776 4.640 0.003 0.000 0.242 165 D C 0.330 176.582 176.300 -0.080 0.000 1.218 165 D CA -0.156 53.892 54.000 0.080 0.000 0.945 165 D CB 0.635 41.465 40.800 0.050 0.000 1.137 165 D HN 0.740 nan 8.370 nan 0.000 0.464 166 Q N 0.648 120.323 119.800 -0.207 0.000 2.394 166 Q HA -0.062 4.280 4.340 0.003 0.000 0.303 166 Q C -0.415 175.417 176.000 -0.279 0.000 1.117 166 Q CA 0.437 55.932 55.803 -0.513 0.000 0.966 166 Q CB 0.469 28.993 28.738 -0.357 0.000 1.275 166 Q HN 0.450 nan 8.270 nan 0.000 0.429 167 D N 1.448 121.673 120.400 -0.291 0.000 2.308 167 D HA 0.044 4.686 4.640 0.003 0.000 0.251 167 D C 0.155 176.389 176.300 -0.110 0.000 1.127 167 D CA -0.025 53.877 54.000 -0.164 0.000 0.876 167 D CB 1.199 41.907 40.800 -0.154 0.000 1.176 167 D HN 0.697 nan 8.370 nan 0.000 0.446 168 S N 3.634 119.289 115.700 -0.074 0.000 2.380 168 S HA -0.256 4.216 4.470 0.003 0.000 0.229 168 S C 1.575 176.148 174.600 -0.045 0.000 1.050 168 S CA 1.544 59.715 58.200 -0.049 0.000 1.100 168 S CB -0.060 63.119 63.200 -0.035 0.000 0.984 168 S HN 0.540 nan 8.310 nan 0.000 0.434 169 K N 1.976 122.348 120.400 -0.047 0.000 2.029 169 K HA -0.007 4.315 4.320 0.003 0.000 0.205 169 K C 0.048 176.620 176.600 -0.046 0.000 1.042 169 K CA 1.289 57.552 56.287 -0.040 0.000 0.949 169 K CB -0.382 32.098 32.500 -0.034 0.000 0.740 169 K HN 0.582 nan 8.250 nan 0.000 0.442 170 D N -1.169 119.197 120.400 -0.056 0.000 2.193 170 D HA 0.198 4.840 4.640 0.003 0.000 0.249 170 D C -0.877 175.371 176.300 -0.086 0.000 1.034 170 D CA -0.601 53.362 54.000 -0.061 0.000 0.902 170 D CB 1.776 42.545 40.800 -0.052 0.000 1.182 170 D HN -0.012 nan 8.370 nan 0.000 0.436 171 S N 0.589 116.240 115.700 -0.081 0.000 3.266 171 S HA 0.256 4.728 4.470 0.003 0.000 0.209 171 S C 0.415 174.959 174.600 -0.093 0.000 1.409 171 S CA -0.716 57.425 58.200 -0.098 0.000 1.179 171 S CB -0.973 62.200 63.200 -0.045 0.000 1.218 171 S HN 0.694 nan 8.310 nan 0.000 0.514 172 T N -1.289 113.161 114.554 -0.173 0.000 2.892 172 T HA 0.721 5.072 4.350 0.003 0.000 0.280 172 T C -0.772 173.612 174.700 -0.527 0.000 1.004 172 T CA -0.594 61.410 62.100 -0.160 0.000 0.950 172 T CB 0.529 69.350 68.868 -0.078 0.000 1.309 172 T HN 0.249 nan 8.240 nan 0.000 0.592 173 Y N -1.179 118.846 120.300 -0.458 0.000 2.534 173 Y HA 0.641 5.193 4.550 0.003 0.000 0.345 173 Y C -0.049 175.368 175.900 -0.806 0.000 1.031 173 Y CA -0.865 56.833 58.100 -0.669 0.000 1.022 173 Y CB 2.845 40.736 38.460 -0.948 0.000 1.292 173 Y HN 0.782 nan 8.280 nan 0.000 0.459 174 S N 3.183 118.814 115.700 -0.116 0.000 2.548 174 S HA 0.731 5.203 4.470 0.003 0.000 0.286 174 S C -1.329 173.490 174.600 0.366 0.000 1.098 174 S CA -0.848 57.449 58.200 0.163 0.000 0.930 174 S CB 1.837 65.061 63.200 0.040 0.000 1.070 174 S HN 0.658 nan 8.310 nan 0.000 0.480 175 M N 2.192 122.041 119.600 0.415 0.000 2.446 175 M HA 0.611 5.093 4.480 0.003 0.000 0.294 175 M C -1.485 174.917 176.300 0.171 0.000 1.158 175 M CA -0.329 55.105 55.300 0.223 0.000 0.899 175 M CB 2.051 34.818 32.600 0.278 0.000 1.687 175 M HN 0.605 nan 8.290 nan 0.000 0.455 176 S N 2.174 117.905 115.700 0.052 0.000 2.473 176 S HA 0.706 5.178 4.470 0.003 0.000 0.307 176 S C -1.359 173.261 174.600 0.033 0.000 1.094 176 S CA -0.427 57.899 58.200 0.210 0.000 1.070 176 S CB 1.730 65.106 63.200 0.294 0.000 1.019 176 S HN 0.745 nan 8.310 nan 0.000 0.480 177 S N 2.757 118.537 115.700 0.133 0.000 2.521 177 S HA 0.733 5.205 4.470 0.003 0.000 0.295 177 S C -1.137 173.650 174.600 0.312 0.000 1.098 177 S CA -0.371 57.948 58.200 0.197 0.000 0.999 177 S CB 1.511 64.887 63.200 0.293 0.000 1.034 177 S HN 0.724 nan 8.310 nan 0.000 0.483 178 T N 5.187 119.846 114.554 0.174 0.000 2.841 178 T HA 0.402 4.754 4.350 0.003 0.000 0.285 178 T C -1.179 173.397 174.700 -0.207 0.000 0.991 178 T CA -0.511 61.590 62.100 0.001 0.000 0.966 178 T CB 1.122 69.957 68.868 -0.055 0.000 0.962 178 T HN 0.575 nan 8.240 nan 0.000 0.438 179 L N 4.149 125.012 121.223 -0.599 0.000 2.272 179 L HA 0.645 4.986 4.340 0.003 0.000 0.289 179 L C -0.460 176.148 176.870 -0.437 0.000 1.032 179 L CA -0.110 54.290 54.840 -0.734 0.000 0.810 179 L CB 1.022 42.225 42.059 -1.427 0.000 1.205 179 L HN 0.658 nan 8.230 nan 0.000 0.422 180 T N 6.725 121.117 114.554 -0.271 0.000 2.786 180 T HA 0.639 4.991 4.350 0.003 0.000 0.283 180 T C -0.391 174.226 174.700 -0.139 0.000 0.992 180 T CA -0.392 61.590 62.100 -0.197 0.000 0.954 180 T CB 0.422 69.207 68.868 -0.138 0.000 0.934 180 T HN 0.577 nan 8.240 nan 0.000 0.440 181 L N 3.065 124.211 121.223 -0.128 0.000 2.257 181 L HA 0.657 4.999 4.340 0.003 0.000 0.257 181 L C 0.866 177.720 176.870 -0.026 0.000 1.033 181 L CA -1.462 53.349 54.840 -0.047 0.000 0.835 181 L CB 2.063 44.135 42.059 0.022 0.000 1.398 181 L HN 0.632 nan 8.230 nan 0.000 0.429 182 T N -3.128 111.438 114.554 0.020 0.000 2.868 182 T HA 0.098 4.449 4.350 0.003 0.000 0.292 182 T C 0.780 175.522 174.700 0.070 0.000 1.028 182 T CA -0.520 61.597 62.100 0.027 0.000 1.059 182 T CB 1.440 70.328 68.868 0.034 0.000 0.991 182 T HN 0.724 nan 8.240 nan 0.000 0.531 183 K N 0.368 120.803 120.400 0.059 0.000 2.147 183 K HA -0.157 4.165 4.320 0.003 0.000 0.205 183 K C 1.199 177.879 176.600 0.133 0.000 1.049 183 K CA 1.509 57.862 56.287 0.110 0.000 0.936 183 K CB -0.191 32.348 32.500 0.065 0.000 0.722 183 K HN 0.605 nan 8.250 nan 0.000 0.446 184 D N 0.504 120.952 120.400 0.080 0.000 2.149 184 D HA -0.155 4.487 4.640 0.003 0.000 0.201 184 D C 1.768 178.104 176.300 0.060 0.000 0.972 184 D CA 1.045 55.078 54.000 0.055 0.000 0.835 184 D CB 0.074 40.893 40.800 0.031 0.000 0.966 184 D HN 0.450 nan 8.370 nan 0.000 0.476 185 E N -0.596 119.659 120.200 0.091 0.000 2.046 185 E HA -0.208 4.144 4.350 0.003 0.000 0.190 185 E C 2.085 178.795 176.600 0.182 0.000 0.982 185 E CA 0.404 56.871 56.400 0.113 0.000 0.800 185 E CB -0.251 29.526 29.700 0.129 0.000 0.756 185 E HN 0.194 nan 8.360 nan 0.000 0.449 186 Y N 2.282 122.638 120.300 0.095 0.000 2.030 186 Y HA -0.291 4.259 4.550 -0.000 0.000 0.272 186 Y C 1.669 177.683 175.900 0.190 0.000 1.185 186 Y CA 2.527 60.711 58.100 0.139 0.000 1.120 186 Y CB -0.483 37.986 38.460 0.016 0.000 0.955 186 Y HN 0.141 nan 8.280 nan 0.000 0.495 187 E N -0.082 120.025 120.200 -0.154 0.000 2.463 187 E HA -0.183 4.169 4.350 0.003 0.000 0.201 187 E C 2.012 178.501 176.600 -0.185 0.000 1.045 187 E CA 0.641 56.885 56.400 -0.259 0.000 0.872 187 E CB -0.260 29.385 29.700 -0.091 0.000 0.797 187 E HN 0.552 nan 8.360 nan 0.000 0.538 188 R N 0.100 120.503 120.500 -0.162 0.000 2.276 188 R HA 0.042 4.384 4.340 0.003 0.000 0.203 188 R C 0.071 176.015 176.300 -0.593 0.000 1.017 188 R CA 0.564 56.461 56.100 -0.339 0.000 1.010 188 R CB 0.144 30.222 30.300 -0.370 0.000 0.900 188 R HN 0.255 nan 8.270 nan 0.000 0.469 189 H N -2.449 116.576 119.070 -0.073 0.000 2.895 189 H HA 0.194 4.752 4.556 0.003 0.000 0.373 189 H C 0.060 175.310 175.328 -0.129 0.000 1.174 189 H CA -0.821 55.150 56.048 -0.128 0.000 1.144 189 H CB 1.775 31.416 29.762 -0.200 0.000 1.793 189 H HN -0.230 nan 8.280 nan 0.000 0.551 190 N N 0.114 118.804 118.700 -0.017 0.000 2.333 190 N HA -0.033 4.709 4.740 0.003 0.000 0.183 190 N C -0.215 175.270 175.510 -0.042 0.000 1.030 190 N CA 0.655 53.708 53.050 0.004 0.000 0.867 190 N CB 0.403 38.893 38.487 0.004 0.000 1.027 190 N HN 0.563 nan 8.380 nan 0.000 0.435 191 S N -0.246 115.315 115.700 -0.233 0.000 2.480 191 S HA 0.481 4.953 4.470 0.003 0.000 0.286 191 S C -1.032 173.160 174.600 -0.681 0.000 1.180 191 S CA -0.645 57.359 58.200 -0.328 0.000 1.075 191 S CB 0.778 63.859 63.200 -0.199 0.000 0.996 191 S HN 0.133 nan 8.310 nan 0.000 0.487 192 Y N 0.562 120.560 120.300 -0.504 0.000 2.409 192 Y HA 0.595 5.145 4.550 0.000 0.000 0.343 192 Y C 0.463 176.222 175.900 -0.234 0.000 0.973 192 Y CA -0.686 57.197 58.100 -0.362 0.000 1.064 192 Y CB 2.591 40.765 38.460 -0.477 0.000 1.207 192 Y HN 0.690 nan 8.280 nan 0.000 0.452 193 T N 1.925 116.533 114.554 0.091 0.000 2.876 193 T HA 0.367 4.719 4.350 0.003 0.000 0.289 193 T C -1.468 173.197 174.700 -0.058 0.000 1.014 193 T CA -0.575 61.535 62.100 0.017 0.000 0.986 193 T CB 1.391 70.233 68.868 -0.045 0.000 1.021 193 T HN 0.739 nan 8.240 nan 0.000 0.458 194 c N 3.510 121.966 118.600 -0.239 0.000 2.293 194 c HA 0.549 5.121 4.570 0.003 0.000 0.323 194 c C -0.292 173.600 174.090 -0.331 0.000 1.240 194 c CA -0.458 55.523 56.329 -0.580 0.000 1.497 194 c CB -0.811 41.344 42.510 -0.591 0.000 2.171 194 c HN 0.913 nan 8.230 nan 0.000 0.465 195 E N 3.649 123.663 120.200 -0.310 0.000 2.145 195 E HA 0.598 4.950 4.350 0.003 0.000 0.270 195 E C -0.564 175.931 176.600 -0.175 0.000 0.906 195 E CA -0.192 56.098 56.400 -0.183 0.000 0.761 195 E CB 1.828 31.453 29.700 -0.125 0.000 1.116 195 E HN 0.819 nan 8.360 nan 0.000 0.408 196 A N 2.875 125.615 122.820 -0.132 0.000 2.303 196 A HA 0.464 4.786 4.320 0.003 0.000 0.320 196 A C -0.328 177.215 177.584 -0.070 0.000 1.192 196 A CA -0.614 51.355 52.037 -0.115 0.000 0.821 196 A CB 1.100 20.022 19.000 -0.129 0.000 1.188 196 A HN 0.477 nan 8.150 nan 0.000 0.492 197 T N 3.607 118.128 114.554 -0.055 0.000 2.753 197 T HA 0.425 4.776 4.350 0.003 0.000 0.297 197 T C -0.479 174.221 174.700 0.001 0.000 0.981 197 T CA 0.030 62.114 62.100 -0.027 0.000 0.956 197 T CB -0.141 68.706 68.868 -0.034 0.000 0.936 197 T HN 0.692 nan 8.240 nan 0.000 0.463 198 H N 2.766 121.777 119.070 -0.098 0.000 2.821 198 H HA 0.278 4.835 4.556 0.003 0.000 0.373 198 H C 0.104 175.406 175.328 -0.043 0.000 1.165 198 H CA -0.974 55.015 56.048 -0.099 0.000 1.154 198 H CB 1.717 31.400 29.762 -0.132 0.000 1.765 198 H HN 0.441 nan 8.280 nan 0.000 0.549 199 K N 1.970 122.026 120.400 -0.574 0.000 3.277 199 K HA -0.003 4.318 4.320 0.003 0.000 0.291 199 K C 0.500 177.054 176.600 -0.076 0.000 0.994 199 K CA 0.185 56.299 56.287 -0.288 0.000 1.147 199 K CB -0.226 32.078 32.500 -0.326 0.000 1.185 199 K HN 0.396 nan 8.250 nan 0.000 0.422 200 T N -1.614 113.028 114.554 0.148 0.000 3.016 200 T HA 0.072 4.424 4.350 0.003 0.000 0.271 200 T C -0.621 174.160 174.700 0.135 0.000 0.968 200 T CA -0.145 62.103 62.100 0.248 0.000 0.891 200 T CB 0.322 69.481 68.868 0.485 0.000 1.149 200 T HN 0.339 nan 8.240 nan 0.000 0.524 201 S N -0.647 115.109 115.700 0.093 0.000 2.558 201 S HA 0.397 4.869 4.470 0.003 0.000 0.277 201 S C 0.909 175.525 174.600 0.027 0.000 1.143 201 S CA 0.150 58.381 58.200 0.052 0.000 0.865 201 S CB 1.237 64.467 63.200 0.049 0.000 1.102 201 S HN 0.288 nan 8.310 nan 0.000 0.454 202 T N 0.677 115.240 114.554 0.014 0.000 3.014 202 T HA 0.293 4.645 4.350 0.003 0.000 0.263 202 T C 1.072 175.772 174.700 -0.000 0.000 1.078 202 T CA 0.879 62.980 62.100 0.002 0.000 1.135 202 T CB -0.523 68.345 68.868 0.000 0.000 0.895 202 T HN 0.953 nan 8.240 nan 0.000 0.480 203 S N 3.506 119.208 115.700 0.003 0.000 2.439 203 S HA 0.588 5.060 4.470 0.003 0.000 0.282 203 S C -2.466 172.132 174.600 -0.005 0.000 1.170 203 S CA -1.789 56.409 58.200 -0.002 0.000 1.054 203 S CB -0.344 62.855 63.200 -0.001 0.000 0.956 203 S HN 0.133 nan 8.310 nan 0.000 0.490 204 P HA 0.142 nan 4.420 nan 0.000 0.264 204 P C -0.341 176.943 177.300 -0.028 0.000 1.193 204 P CA -0.149 62.937 63.100 -0.023 0.000 0.763 204 P CB 0.284 31.963 31.700 -0.034 0.000 0.810 205 I N 2.693 123.244 120.570 -0.031 0.000 2.692 205 I HA 0.081 4.253 4.170 0.003 0.000 0.284 205 I C 0.206 176.291 176.117 -0.053 0.000 1.159 205 I CA 0.180 61.459 61.300 -0.035 0.000 1.423 205 I CB 0.471 38.449 38.000 -0.037 0.000 1.380 205 I HN 0.048 nan 8.210 nan 0.000 0.580 206 V N 6.431 126.319 119.914 -0.044 0.000 2.709 206 V HA 0.517 4.639 4.120 0.003 0.000 0.308 206 V C -0.341 175.726 176.094 -0.044 0.000 1.062 206 V CA -0.879 61.388 62.300 -0.055 0.000 0.901 206 V CB 2.115 33.910 31.823 -0.046 0.000 1.003 206 V HN 0.583 nan 8.190 nan 0.000 0.425 207 K N 2.515 122.882 120.400 -0.056 0.000 2.468 207 K HA 0.823 5.145 4.320 0.003 0.000 0.252 207 K C -0.722 175.871 176.600 -0.013 0.000 0.932 207 K CA -0.369 55.900 56.287 -0.030 0.000 0.794 207 K CB 2.482 34.959 32.500 -0.038 0.000 1.241 207 K HN 0.964 nan 8.250 nan 0.000 0.428 208 S N 0.747 116.465 115.700 0.031 0.000 2.819 208 S HA 0.860 5.332 4.470 0.003 0.000 0.299 208 S C -1.060 173.646 174.600 0.176 0.000 1.192 208 S CA -0.897 57.328 58.200 0.042 0.000 0.847 208 S CB 1.422 64.605 63.200 -0.028 0.000 1.224 208 S HN 0.561 nan 8.310 nan 0.000 0.537 209 F N -1.141 118.874 119.950 0.107 0.000 2.725 209 F HA 0.734 5.262 4.527 0.001 0.000 0.309 209 F C -2.015 173.870 175.800 0.142 0.000 1.132 209 F CA -1.029 57.033 58.000 0.103 0.000 0.957 209 F CB 0.775 39.835 39.000 0.101 0.000 1.286 209 F HN 0.572 nan 8.300 nan 0.000 0.440 210 N N 1.962 120.926 118.700 0.440 0.000 2.476 210 N HA 0.436 5.178 4.740 0.003 0.000 0.257 210 N C 0.653 176.414 175.510 0.418 0.000 0.970 210 N CA -0.673 52.558 53.050 0.301 0.000 0.938 210 N CB 1.550 40.124 38.487 0.145 0.000 1.144 210 N HN 0.699 nan 8.380 nan 0.000 0.500 211 R N 1.130 121.922 120.500 0.486 0.000 2.257 211 R HA -0.194 4.148 4.340 0.003 0.000 0.265 211 R C -0.021 176.398 176.300 0.199 0.000 1.191 211 R CA 1.204 57.540 56.100 0.393 0.000 1.010 211 R CB -0.081 30.362 30.300 0.239 0.000 0.883 211 R HN 0.546 nan 8.270 nan 0.000 0.473 212 N N -0.685 118.104 118.700 0.148 0.000 2.321 212 N HA 0.027 4.769 4.740 0.003 0.000 0.242 212 N C 0.351 175.909 175.510 0.079 0.000 1.141 212 N CA 0.565 53.668 53.050 0.089 0.000 0.864 212 N CB 1.388 39.910 38.487 0.057 0.000 1.100 212 N HN 0.425 nan 8.380 nan 0.000 0.510 213 E N -0.663 119.598 120.200 0.102 0.000 2.562 213 E HA 0.155 4.507 4.350 0.003 0.000 0.214 213 E C 0.795 177.427 176.600 0.053 0.000 0.979 213 E CA -0.138 56.309 56.400 0.078 0.000 1.002 213 E CB -0.420 29.340 29.700 0.100 0.000 1.048 213 E HN 0.220 nan 8.360 nan 0.000 0.488 214 C N 0.000 119.326 119.300 0.044 0.000 2.653 214 C HA 0.000 4.462 4.460 0.003 0.000 0.325 214 C CA 0.000 59.023 59.018 0.008 0.000 1.963 214 C CB 0.000 27.730 27.740 -0.017 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568