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 2bmi_1_A DATA FIRST_RESID 4 DATA SEQUENCE SVKISDDISI TQLSDKVYTY VSLAEIEGWG MVPSNGMIVI NNHQAALLDT DATA SEQUENCE PINDAQTEML VNWVTDSLHA KVTTFIPNHW HGDCIGGLGY LQRKGVQSYA DATA SEQUENCE NQMTIDLAKE KGLPVPEHGF TDSLTVSLDG MPLQCYYLGG GHATDNIVVW DATA SEQUENCE LPTENILFGG CMLKDNQATS IGNISDADVT AWPKTLDKVK AKFPSARYVV DATA SEQUENCE PGHGDYGGTE LIEHTKQIVN QYIESTSK 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.618 174.600 0.030 0.000 1.055 4 S CA 0.000 58.223 58.200 0.038 0.000 1.107 4 S CB 0.000 63.216 63.200 0.027 0.000 0.593 5 V N 5.294 125.222 119.914 0.022 0.000 2.547 5 V HA 0.554 4.675 4.120 0.000 0.000 0.299 5 V C 0.350 176.405 176.094 -0.064 0.000 1.040 5 V CA -0.798 61.511 62.300 0.014 0.000 0.913 5 V CB 1.830 33.702 31.823 0.081 0.000 0.992 5 V HN 0.827 nan 8.190 nan 0.000 0.449 6 K N 3.794 124.167 120.400 -0.045 0.000 2.276 6 K HA 0.429 4.749 4.320 0.000 0.000 0.285 6 K C 0.383 176.909 176.600 -0.123 0.000 1.062 6 K CA -0.348 55.893 56.287 -0.077 0.000 0.918 6 K CB 0.873 33.353 32.500 -0.034 0.000 1.055 6 K HN 0.635 nan 8.250 nan 0.000 0.477 7 I N 1.995 122.425 120.570 -0.234 0.000 2.585 7 I HA -0.117 4.053 4.170 0.000 0.000 0.254 7 I C 0.672 176.711 176.117 -0.130 0.000 1.129 7 I CA 0.477 61.591 61.300 -0.310 0.000 1.455 7 I CB 0.267 37.930 38.000 -0.561 0.000 1.111 7 I HN 0.755 nan 8.210 nan 0.000 0.433 8 S N -1.810 113.825 115.700 -0.108 0.000 2.724 8 S HA 0.220 4.691 4.470 0.000 0.000 0.278 8 S C -0.125 174.445 174.600 -0.049 0.000 1.190 8 S CA -0.750 57.414 58.200 -0.061 0.000 0.860 8 S CB 1.117 64.280 63.200 -0.062 0.000 1.206 8 S HN -0.073 nan 8.310 nan 0.000 0.507 9 D N 1.363 121.743 120.400 -0.032 0.000 2.218 9 D HA 0.002 4.642 4.640 0.000 0.000 0.204 9 D C 0.862 177.150 176.300 -0.021 0.000 0.976 9 D CA 1.789 55.776 54.000 -0.022 0.000 0.853 9 D CB -0.218 40.573 40.800 -0.015 0.000 0.939 9 D HN 0.738 nan 8.370 nan 0.000 0.481 10 D N -0.687 119.697 120.400 -0.027 0.000 2.433 10 D HA 0.075 4.715 4.640 0.000 0.000 0.211 10 D C 0.380 176.668 176.300 -0.019 0.000 1.114 10 D CA -0.131 53.859 54.000 -0.016 0.000 0.837 10 D CB 0.463 41.257 40.800 -0.011 0.000 0.984 10 D HN 0.165 nan 8.370 nan 0.000 0.505 11 I N 1.092 121.632 120.570 -0.049 0.000 2.534 11 I HA 0.285 4.455 4.170 0.000 0.000 0.288 11 I C -0.724 175.325 176.117 -0.112 0.000 1.077 11 I CA -0.699 60.562 61.300 -0.066 0.000 1.051 11 I CB 2.173 40.095 38.000 -0.129 0.000 1.234 11 I HN -0.069 nan 8.210 nan 0.000 0.425 12 S N 6.347 122.000 115.700 -0.078 0.000 2.599 12 S HA 0.846 5.316 4.470 0.000 0.000 0.294 12 S C -0.891 173.643 174.600 -0.109 0.000 1.094 12 S CA -0.781 57.350 58.200 -0.114 0.000 0.931 12 S CB 2.757 65.924 63.200 -0.056 0.000 1.093 12 S HN 0.603 nan 8.310 nan 0.000 0.488 13 I N 0.994 121.467 120.570 -0.162 0.000 2.619 13 I HA 0.564 4.734 4.170 0.000 0.000 0.292 13 I C -1.326 174.800 176.117 0.015 0.000 1.100 13 I CA -0.185 61.051 61.300 -0.105 0.000 1.043 13 I CB 2.325 40.122 38.000 -0.339 0.000 1.239 13 I HN 0.805 nan 8.210 nan 0.000 0.420 14 T N 5.882 120.472 114.554 0.060 0.000 2.792 14 T HA 0.276 4.626 4.350 0.000 0.000 0.280 14 T C -0.745 173.947 174.700 -0.013 0.000 0.990 14 T CA -0.287 61.841 62.100 0.047 0.000 0.960 14 T CB 1.377 70.278 68.868 0.056 0.000 0.939 14 T HN 0.593 nan 8.240 nan 0.000 0.439 15 Q N 3.386 123.134 119.800 -0.086 0.000 2.288 15 Q HA 0.361 4.701 4.340 0.000 0.000 0.258 15 Q C 0.252 176.009 176.000 -0.405 0.000 0.957 15 Q CA -0.344 55.194 55.803 -0.441 0.000 0.919 15 Q CB 0.535 28.948 28.738 -0.541 0.000 1.185 15 Q HN 0.692 nan 8.270 nan 0.000 0.408 16 L N 2.021 122.948 121.223 -0.494 0.000 2.316 16 L HA 0.177 4.517 4.340 0.000 0.000 0.207 16 L C 0.720 177.427 176.870 -0.271 0.000 1.070 16 L CA 0.250 54.764 54.840 -0.543 0.000 0.820 16 L CB 0.211 41.833 42.059 -0.727 0.000 0.992 16 L HN 0.698 nan 8.230 nan 0.000 0.466 17 S N -3.030 112.509 115.700 -0.269 0.000 2.705 17 S HA 0.269 4.739 4.470 0.000 0.000 0.280 17 S C -0.044 174.430 174.600 -0.211 0.000 1.174 17 S CA -0.737 57.367 58.200 -0.159 0.000 0.823 17 S CB 1.388 64.533 63.200 -0.092 0.000 1.162 17 S HN -0.105 nan 8.310 nan 0.000 0.487 18 D N 0.782 121.107 120.400 -0.124 0.000 2.158 18 D HA -0.043 4.597 4.640 0.000 0.000 0.197 18 D C 1.156 177.407 176.300 -0.081 0.000 0.995 18 D CA 1.482 55.425 54.000 -0.095 0.000 0.846 18 D CB -0.081 40.690 40.800 -0.050 0.000 0.941 18 D HN 0.571 nan 8.370 nan 0.000 0.456 19 K N -0.484 119.871 120.400 -0.075 0.000 2.358 19 K HA 0.206 4.526 4.320 0.000 0.000 0.197 19 K C -0.396 176.209 176.600 0.008 0.000 1.025 19 K CA -0.002 56.277 56.287 -0.014 0.000 1.104 19 K CB 1.931 34.413 32.500 -0.030 0.000 0.855 19 K HN -0.079 nan 8.250 nan 0.000 0.531 20 V N 1.256 121.106 119.914 -0.105 0.000 2.709 20 V HA 0.381 4.501 4.120 0.000 0.000 0.308 20 V C -1.291 174.672 176.094 -0.220 0.000 1.062 20 V CA -0.968 61.285 62.300 -0.078 0.000 0.901 20 V CB 1.290 33.038 31.823 -0.125 0.000 1.003 20 V HN 0.014 nan 8.190 nan 0.000 0.425 21 Y N 1.020 121.273 120.300 -0.079 0.000 2.545 21 Y HA 0.721 5.271 4.550 -0.000 0.000 0.348 21 Y C 0.290 176.108 175.900 -0.137 0.000 1.002 21 Y CA -0.770 57.285 58.100 -0.076 0.000 1.039 21 Y CB 2.467 40.956 38.460 0.048 0.000 1.271 21 Y HN 0.536 nan 8.280 nan 0.000 0.467 22 T N 2.379 116.923 114.554 -0.018 0.000 2.848 22 T HA 0.569 4.919 4.350 0.000 0.000 0.285 22 T C -1.538 173.114 174.700 -0.079 0.000 0.995 22 T CA -0.533 61.473 62.100 -0.156 0.000 0.970 22 T CB 0.176 68.876 68.868 -0.280 0.000 0.976 22 T HN 0.491 nan 8.240 nan 0.000 0.441 23 Y N 2.504 122.738 120.300 -0.110 0.000 2.528 23 Y HA 0.866 5.415 4.550 -0.000 0.000 0.335 23 Y C -1.351 174.504 175.900 -0.074 0.000 1.093 23 Y CA -1.363 56.670 58.100 -0.111 0.000 1.134 23 Y CB 1.062 39.432 38.460 -0.149 0.000 1.253 23 Y HN 0.298 nan 8.280 nan 0.000 0.478 24 V N 2.935 122.871 119.914 0.037 0.000 2.525 24 V HA 0.509 4.629 4.120 0.000 0.000 0.299 24 V C -0.891 175.291 176.094 0.146 0.000 1.034 24 V CA -0.591 61.718 62.300 0.015 0.000 0.863 24 V CB 1.379 33.205 31.823 0.005 0.000 0.999 24 V HN 0.964 nan 8.190 nan 0.000 0.423 25 S N 5.495 121.309 115.700 0.190 0.000 2.502 25 S HA 0.810 5.280 4.470 0.000 0.000 0.304 25 S C -0.939 173.722 174.600 0.102 0.000 1.097 25 S CA -0.736 57.552 58.200 0.147 0.000 1.045 25 S CB 1.533 64.838 63.200 0.175 0.000 1.019 25 S HN 0.491 nan 8.310 nan 0.000 0.481 26 L N 2.887 124.148 121.223 0.063 0.000 2.264 26 L HA 0.775 5.115 4.340 0.000 0.000 0.289 26 L C 0.221 177.120 176.870 0.049 0.000 1.044 26 L CA -0.216 54.658 54.840 0.057 0.000 0.807 26 L CB 1.244 43.326 42.059 0.039 0.000 1.192 26 L HN 1.005 nan 8.230 nan 0.000 0.425 27 A N 3.276 126.132 122.820 0.059 0.000 2.539 27 A HA 0.516 4.836 4.320 0.000 0.000 0.296 27 A C -1.043 176.575 177.584 0.056 0.000 1.073 27 A CA -0.620 51.447 52.037 0.050 0.000 0.700 27 A CB 1.612 20.644 19.000 0.053 0.000 1.296 27 A HN 0.639 nan 8.150 nan 0.000 0.405 28 E N 1.344 121.572 120.200 0.047 0.000 2.259 28 E HA 0.397 4.747 4.350 0.000 0.000 0.281 28 E C -0.919 175.721 176.600 0.067 0.000 1.027 28 E CA -0.484 55.948 56.400 0.054 0.000 0.838 28 E CB 0.505 30.226 29.700 0.036 0.000 1.066 28 E HN 0.444 nan 8.360 nan 0.000 0.401 29 I N 4.125 124.757 120.570 0.102 0.000 2.336 29 I HA 0.109 4.279 4.170 0.000 0.000 0.292 29 I C 0.527 176.714 176.117 0.116 0.000 0.991 29 I CA -0.511 60.872 61.300 0.138 0.000 1.227 29 I CB 1.201 39.336 38.000 0.225 0.000 1.366 29 I HN 0.603 nan 8.210 nan 0.000 0.466 30 E N 4.636 124.875 120.200 0.065 0.000 2.752 30 E HA 0.051 4.401 4.350 0.000 0.000 0.241 30 E C 1.143 177.660 176.600 -0.139 0.000 1.016 30 E CA 1.017 57.407 56.400 -0.016 0.000 0.952 30 E CB 0.312 30.010 29.700 -0.003 0.000 0.921 30 E HN 0.935 nan 8.360 nan 0.000 0.515 31 G N 3.804 112.454 108.800 -0.251 0.000 2.175 31 G HA2 -0.275 3.685 3.960 0.000 0.000 0.244 31 G HA3 -0.275 3.685 3.960 0.000 0.000 0.244 31 G C 0.475 174.841 174.900 -0.891 0.000 0.982 31 G CA 0.265 45.020 45.100 -0.575 0.000 0.641 31 G HN 0.636 nan 8.290 nan 0.000 0.527 32 W N 0.277 121.572 121.300 -0.008 0.000 2.555 32 W HA 0.486 5.146 4.660 0.000 0.000 0.324 32 W C 1.475 177.988 176.519 -0.009 0.000 0.973 32 W CA 0.575 57.914 57.345 -0.011 0.000 1.481 32 W CB 0.797 30.245 29.460 -0.020 0.000 1.064 32 W HN 1.139 nan 8.180 nan 0.000 0.543 33 G N 1.411 110.287 108.800 0.127 0.000 2.615 33 G HA2 -0.219 3.741 3.960 0.000 0.000 0.218 33 G HA3 -0.219 3.741 3.960 0.000 0.000 0.218 33 G C -0.319 174.638 174.900 0.095 0.000 1.339 33 G CA -0.714 44.438 45.100 0.088 0.000 0.884 33 G HN -0.175 nan 8.290 nan 0.000 0.559 34 M N 0.353 119.995 119.600 0.070 0.000 2.217 34 M HA 0.478 4.958 4.480 0.000 0.000 0.352 34 M C 0.343 176.683 176.300 0.066 0.000 1.376 34 M CA -0.073 55.264 55.300 0.061 0.000 1.107 34 M CB 0.331 32.957 32.600 0.044 0.000 1.723 34 M HN 0.561 nan 8.290 nan 0.000 0.461 35 V N 6.941 126.895 119.914 0.067 0.000 2.531 35 V HA 0.499 4.619 4.120 0.000 0.000 0.301 35 V C -2.143 174.005 176.094 0.091 0.000 1.034 35 V CA -1.387 60.947 62.300 0.057 0.000 0.865 35 V CB 2.285 34.123 31.823 0.024 0.000 0.995 35 V HN 0.662 nan 8.190 nan 0.000 0.424 36 P HA 0.401 nan 4.420 nan 0.000 0.288 36 P C -0.826 176.621 177.300 0.244 0.000 1.267 36 P CA -0.258 62.922 63.100 0.132 0.000 0.815 36 P CB 1.744 33.499 31.700 0.092 0.000 0.989 37 S N 2.253 118.055 115.700 0.169 0.000 2.568 37 S HA 0.580 5.050 4.470 0.000 0.000 0.293 37 S C -0.437 174.114 174.600 -0.082 0.000 1.089 37 S CA -0.849 57.396 58.200 0.076 0.000 0.945 37 S CB 1.203 64.480 63.200 0.128 0.000 1.077 37 S HN 0.315 nan 8.310 nan 0.000 0.485 38 N N 0.045 118.612 118.700 -0.221 0.000 2.443 38 N HA 0.856 5.596 4.740 0.000 0.000 0.293 38 N C -0.024 175.166 175.510 -0.532 0.000 1.159 38 N CA -0.392 52.426 53.050 -0.387 0.000 0.904 38 N CB 1.858 40.232 38.487 -0.189 0.000 1.214 38 N HN 1.025 nan 8.380 nan 0.000 0.513 39 G N -0.452 107.646 108.800 -1.169 0.000 2.663 39 G HA2 0.643 4.603 3.960 0.000 0.000 0.299 39 G HA3 0.643 4.603 3.960 0.000 0.000 0.299 39 G C -1.514 172.849 174.900 -0.895 0.000 1.372 39 G CA -0.451 44.068 45.100 -0.968 0.000 0.781 39 G HN 0.268 nan 8.290 nan 0.000 0.491 40 M N 0.213 119.545 119.600 -0.446 0.000 2.572 40 M HA 0.541 5.021 4.480 0.000 0.000 0.299 40 M C -1.401 174.929 176.300 0.050 0.000 1.205 40 M CA -0.802 54.343 55.300 -0.258 0.000 0.876 40 M CB 1.797 34.154 32.600 -0.406 0.000 1.728 40 M HN 0.270 nan 8.290 nan 0.000 0.458 41 I N 3.061 123.695 120.570 0.107 0.000 2.410 41 I HA 0.522 4.692 4.170 0.000 0.000 0.286 41 I C -0.564 175.643 176.117 0.150 0.000 1.009 41 I CA -0.723 60.664 61.300 0.145 0.000 1.111 41 I CB 1.673 39.764 38.000 0.152 0.000 1.262 41 I HN 0.341 nan 8.210 nan 0.000 0.443 42 V N 7.206 127.180 119.914 0.099 0.000 2.495 42 V HA 0.566 4.686 4.120 0.000 0.000 0.298 42 V C 0.112 176.250 176.094 0.075 0.000 1.031 42 V CA -0.548 61.797 62.300 0.075 0.000 0.871 42 V CB 2.582 34.416 31.823 0.020 0.000 0.988 42 V HN 0.429 nan 8.190 nan 0.000 0.432 43 I N 3.913 124.530 120.570 0.079 0.000 2.498 43 I HA 0.529 4.700 4.170 0.000 0.000 0.290 43 I C -0.797 175.321 176.117 0.000 0.000 1.032 43 I CA -0.519 60.810 61.300 0.048 0.000 1.073 43 I CB 2.253 40.297 38.000 0.074 0.000 1.251 43 I HN 0.635 nan 8.210 nan 0.000 0.426 44 N N 5.117 123.803 118.700 -0.023 0.000 2.397 44 N HA 0.308 5.048 4.740 0.000 0.000 0.291 44 N C -0.756 174.711 175.510 -0.072 0.000 1.065 44 N CA -0.366 52.652 53.050 -0.052 0.000 0.884 44 N CB 1.008 39.473 38.487 -0.036 0.000 1.551 44 N HN 0.474 nan 8.380 nan 0.000 0.487 45 N N 3.703 122.319 118.700 -0.140 0.000 2.714 45 N HA -0.226 4.515 4.740 0.000 0.000 0.252 45 N C -0.764 174.709 175.510 -0.062 0.000 1.014 45 N CA 1.145 54.111 53.050 -0.139 0.000 0.735 45 N CB -1.350 37.119 38.487 -0.029 0.000 0.924 45 N HN 0.756 nan 8.380 nan 0.000 0.540 46 H N -3.300 115.780 119.070 0.016 0.000 2.958 46 H HA -0.207 4.349 4.556 0.000 0.000 0.274 46 H C -0.081 175.256 175.328 0.016 0.000 1.184 46 H CA 1.460 57.519 56.048 0.017 0.000 1.143 46 H CB -1.534 28.237 29.762 0.015 0.000 1.297 46 H HN 0.636 nan 8.280 nan 0.000 0.356 47 Q N -0.429 119.417 119.800 0.077 0.000 2.353 47 Q HA 0.805 5.145 4.340 0.000 0.000 0.268 47 Q C -0.391 175.639 176.000 0.050 0.000 1.045 47 Q CA -0.187 55.655 55.803 0.064 0.000 0.811 47 Q CB 2.875 31.645 28.738 0.052 0.000 1.305 47 Q HN 0.388 nan 8.270 nan 0.000 0.447 48 A N 1.136 123.992 122.820 0.059 0.000 2.380 48 A HA 0.918 5.238 4.320 0.000 0.000 0.315 48 A C -1.331 176.305 177.584 0.086 0.000 1.101 48 A CA -0.581 51.494 52.037 0.064 0.000 0.771 48 A CB 1.537 20.573 19.000 0.059 0.000 1.287 48 A HN 0.693 nan 8.150 nan 0.000 0.436 49 A N 0.879 123.753 122.820 0.090 0.000 2.331 49 A HA 0.659 4.979 4.320 0.000 0.000 0.320 49 A C -1.068 176.603 177.584 0.144 0.000 1.138 49 A CA -0.433 51.674 52.037 0.116 0.000 0.790 49 A CB 0.846 19.889 19.000 0.071 0.000 1.206 49 A HN 1.527 nan 8.150 nan 0.000 0.470 50 L N 3.494 124.853 121.223 0.227 0.000 2.287 50 L HA 0.590 4.930 4.340 0.000 0.000 0.287 50 L C -1.083 175.967 176.870 0.301 0.000 1.022 50 L CA -0.242 54.770 54.840 0.286 0.000 0.814 50 L CB 0.878 43.150 42.059 0.355 0.000 1.217 50 L HN 0.586 nan 8.230 nan 0.000 0.420 51 L N 5.471 126.806 121.223 0.186 0.000 2.264 51 L HA 0.489 4.829 4.340 0.000 0.000 0.287 51 L C -0.841 176.186 176.870 0.261 0.000 1.039 51 L CA -0.752 54.163 54.840 0.126 0.000 0.829 51 L CB 0.617 42.726 42.059 0.084 0.000 1.211 51 L HN 0.666 nan 8.230 nan 0.000 0.427 52 D N 0.475 121.087 120.400 0.354 0.000 10.707 52 D HA -0.121 4.519 4.640 0.000 0.000 0.329 52 D C -0.153 176.517 176.300 0.617 0.000 3.123 52 D CA 1.024 55.328 54.000 0.508 0.000 2.734 52 D CB 0.260 41.304 40.800 0.406 0.000 1.209 52 D HN 0.739 nan 8.370 nan 0.000 0.938 53 T N -1.089 113.759 114.554 0.491 0.000 2.950 53 T HA 0.819 5.169 4.350 0.000 0.000 0.288 53 T C -2.597 172.236 174.700 0.221 0.000 1.035 53 T CA -1.809 60.437 62.100 0.244 0.000 1.028 53 T CB 2.302 71.180 68.868 0.017 0.000 1.109 53 T HN 0.008 nan 8.240 nan 0.000 0.514 54 P HA 0.235 nan 4.420 nan 0.000 0.280 54 P C 0.867 178.218 177.300 0.084 0.000 1.278 54 P CA -0.451 62.721 63.100 0.119 0.000 0.787 54 P CB 0.285 31.981 31.700 -0.008 0.000 1.163 55 I N -0.867 119.747 120.570 0.073 0.000 2.756 55 I HA -0.120 4.051 4.170 0.000 0.000 0.262 55 I C 0.830 176.967 176.117 0.033 0.000 1.225 55 I CA 1.489 62.825 61.300 0.060 0.000 1.472 55 I CB -0.778 37.260 38.000 0.063 0.000 1.094 55 I HN 0.444 nan 8.210 nan 0.000 0.454 56 N N -3.165 115.537 118.700 0.005 0.000 2.853 56 N HA 0.188 4.928 4.740 0.000 0.000 0.258 56 N C 0.100 175.576 175.510 -0.056 0.000 1.444 56 N CA -0.658 52.383 53.050 -0.015 0.000 0.837 56 N CB 0.262 38.740 38.487 -0.015 0.000 1.489 56 N HN -0.323 nan 8.380 nan 0.000 0.529 57 D N -0.145 120.219 120.400 -0.060 0.000 2.117 57 D HA -0.064 4.576 4.640 0.000 0.000 0.197 57 D C 1.765 177.911 176.300 -0.257 0.000 0.987 57 D CA 1.975 55.903 54.000 -0.120 0.000 0.829 57 D CB -0.581 40.192 40.800 -0.046 0.000 0.961 57 D HN 0.664 nan 8.370 nan 0.000 0.460 58 A N 0.821 123.537 122.820 -0.172 0.000 1.865 58 A HA -0.257 4.063 4.320 0.000 0.000 0.217 58 A C 2.132 179.597 177.584 -0.199 0.000 1.191 58 A CA 1.654 53.583 52.037 -0.180 0.000 0.623 58 A CB -0.719 18.218 19.000 -0.104 0.000 0.826 58 A HN 0.224 nan 8.150 nan 0.000 0.444 59 Q N -1.119 118.591 119.800 -0.151 0.000 2.119 59 Q HA -0.115 4.225 4.340 0.000 0.000 0.201 59 Q C 2.188 178.065 176.000 -0.206 0.000 0.972 59 Q CA 1.800 57.516 55.803 -0.146 0.000 0.847 59 Q CB -0.328 28.356 28.738 -0.090 0.000 0.903 59 Q HN 0.709 nan 8.270 nan 0.000 0.433 60 T N 0.820 115.237 114.554 -0.227 0.000 2.746 60 T HA -0.190 4.160 4.350 0.000 0.000 0.267 60 T C 1.641 176.143 174.700 -0.331 0.000 1.039 60 T CA 1.448 63.408 62.100 -0.233 0.000 1.142 60 T CB -0.145 68.641 68.868 -0.137 0.000 0.866 60 T HN 0.396 nan 8.240 nan 0.000 0.444 61 E N 0.447 120.255 120.200 -0.654 0.000 2.106 61 E HA -0.165 4.185 4.350 0.000 0.000 0.192 61 E C 2.173 178.608 176.600 -0.274 0.000 0.984 61 E CA 0.970 56.906 56.400 -0.773 0.000 0.806 61 E CB -0.174 28.957 29.700 -0.947 0.000 0.750 61 E HN 0.321 nan 8.360 nan 0.000 0.458 62 M N 0.626 120.093 119.600 -0.223 0.000 2.080 62 M HA -0.144 4.336 4.480 0.000 0.000 0.260 62 M C 2.062 178.321 176.300 -0.069 0.000 1.068 62 M CA 1.283 56.511 55.300 -0.120 0.000 1.109 62 M CB -0.410 32.114 32.600 -0.126 0.000 1.342 62 M HN 0.317 nan 8.290 nan 0.000 0.405 63 L N -0.504 120.640 121.223 -0.132 0.000 2.056 63 L HA -0.073 4.267 4.340 0.000 0.000 0.207 63 L C 2.125 179.010 176.870 0.025 0.000 1.078 63 L CA 1.605 56.370 54.840 -0.125 0.000 0.749 63 L CB -0.846 41.015 42.059 -0.330 0.000 0.901 63 L HN 0.230 nan 8.230 nan 0.000 0.433 64 V N 0.058 119.981 119.914 0.015 0.000 2.515 64 V HA -0.266 3.854 4.120 0.000 0.000 0.250 64 V C 2.170 178.313 176.094 0.082 0.000 1.058 64 V CA 2.084 64.436 62.300 0.087 0.000 1.064 64 V CB -0.969 30.970 31.823 0.194 0.000 0.675 64 V HN 0.560 nan 8.190 nan 0.000 0.461 65 N N -1.363 117.378 118.700 0.069 0.000 2.270 65 N HA -0.207 4.533 4.740 0.000 0.000 0.181 65 N C 1.676 177.205 175.510 0.033 0.000 1.016 65 N CA 1.268 54.344 53.050 0.043 0.000 0.870 65 N CB -0.172 38.333 38.487 0.030 0.000 0.979 65 N HN 0.684 nan 8.380 nan 0.000 0.431 66 W N 1.569 122.806 121.300 -0.105 0.000 2.418 66 W HA -0.059 4.601 4.660 0.000 0.000 0.292 66 W C 1.700 178.124 176.519 -0.157 0.000 1.213 66 W CA 0.612 57.881 57.345 -0.127 0.000 1.283 66 W CB -0.207 29.177 29.460 -0.127 0.000 1.119 66 W HN -0.257 nan 8.180 nan 0.000 0.542 67 V N 0.499 120.417 119.914 0.007 0.000 2.343 67 V HA -0.327 3.793 4.120 0.000 0.000 0.247 67 V C 2.253 178.163 176.094 -0.306 0.000 1.051 67 V CA 2.423 64.598 62.300 -0.208 0.000 1.036 67 V CB -1.423 30.398 31.823 -0.002 0.000 0.654 67 V HN 0.197 nan 8.190 nan 0.000 0.451 68 T N 0.032 114.477 114.554 -0.181 0.000 2.622 68 T HA -0.193 4.157 4.350 0.000 0.000 0.266 68 T C 1.651 176.158 174.700 -0.322 0.000 1.047 68 T CA 1.922 63.920 62.100 -0.170 0.000 1.159 68 T CB -0.365 68.457 68.868 -0.077 0.000 0.863 68 T HN 0.522 nan 8.240 nan 0.000 0.422 69 D N 0.567 120.752 120.400 -0.358 0.000 2.162 69 D HA 0.047 4.687 4.640 0.000 0.000 0.203 69 D C 2.352 178.223 176.300 -0.715 0.000 0.967 69 D CA 0.845 54.582 54.000 -0.438 0.000 0.840 69 D CB -0.241 40.409 40.800 -0.250 0.000 0.972 69 D HN 0.271 nan 8.370 nan 0.000 0.482 70 S N -0.158 115.021 115.700 -0.869 0.000 2.441 70 S HA 0.173 4.643 4.470 0.000 0.000 0.224 70 S C 1.940 176.028 174.600 -0.853 0.000 1.043 70 S CA 0.051 57.684 58.200 -0.945 0.000 0.948 70 S CB 0.479 62.836 63.200 -1.405 0.000 0.810 70 S HN 0.154 nan 8.310 nan 0.000 0.504 71 L N 0.692 121.394 121.223 -0.869 0.000 2.585 71 L HA 0.256 4.597 4.340 0.000 0.000 0.226 71 L C -0.121 176.638 176.870 -0.186 0.000 1.113 71 L CA 0.124 54.673 54.840 -0.486 0.000 0.876 71 L CB -0.314 41.441 42.059 -0.506 0.000 1.072 71 L HN 0.370 nan 8.230 nan 0.000 0.468 72 H N -0.353 118.613 119.070 -0.174 0.000 2.741 72 H HA -0.144 4.412 4.556 0.001 0.000 0.305 72 H C 0.300 175.634 175.328 0.010 0.000 1.169 72 H CA 0.654 56.649 56.048 -0.089 0.000 1.144 72 H CB -1.268 28.442 29.762 -0.086 0.000 1.397 72 H HN 0.475 nan 8.280 nan 0.000 0.409 73 A N 0.608 123.454 122.820 0.043 0.000 2.401 73 A HA 0.596 4.917 4.320 0.000 0.000 0.310 73 A C 0.062 177.665 177.584 0.031 0.000 1.075 73 A CA -0.823 51.264 52.037 0.084 0.000 0.746 73 A CB 2.181 21.217 19.000 0.059 0.000 1.277 73 A HN 0.216 nan 8.150 nan 0.000 0.425 74 K N 1.920 122.351 120.400 0.052 0.000 2.213 74 K HA 0.529 4.849 4.320 0.000 0.000 0.270 74 K C -1.085 175.542 176.600 0.045 0.000 1.002 74 K CA -0.435 55.873 56.287 0.035 0.000 0.868 74 K CB 1.161 33.682 32.500 0.034 0.000 1.093 74 K HN 0.445 nan 8.250 nan 0.000 0.454 75 V N 4.591 124.531 119.914 0.043 0.000 2.439 75 V HA 0.020 4.140 4.120 0.000 0.000 0.271 75 V C 1.226 177.358 176.094 0.063 0.000 1.040 75 V CA 0.278 62.617 62.300 0.064 0.000 1.002 75 V CB 0.700 32.566 31.823 0.072 0.000 1.000 75 V HN 1.062 nan 8.190 nan 0.000 0.477 76 T N -0.035 114.571 114.554 0.087 0.000 2.959 76 T HA 0.171 4.522 4.350 0.000 0.000 0.254 76 T C 0.603 175.393 174.700 0.149 0.000 1.003 76 T CA 0.013 62.169 62.100 0.093 0.000 0.950 76 T CB 0.457 69.378 68.868 0.088 0.000 1.090 76 T HN 0.547 nan 8.240 nan 0.000 0.503 77 T N 1.903 116.569 114.554 0.186 0.000 2.900 77 T HA 0.689 5.040 4.350 0.000 0.000 0.295 77 T C -2.054 172.851 174.700 0.343 0.000 1.044 77 T CA -0.552 61.715 62.100 0.278 0.000 0.995 77 T CB 2.162 71.156 68.868 0.210 0.000 1.072 77 T HN 0.259 nan 8.240 nan 0.000 0.473 78 F N 2.616 122.702 119.950 0.226 0.000 2.581 78 F HA 0.770 5.297 4.527 0.000 0.000 0.311 78 F C -2.118 173.832 175.800 0.250 0.000 1.113 78 F CA -1.319 56.794 58.000 0.188 0.000 0.935 78 F CB 1.103 40.178 39.000 0.125 0.000 1.232 78 F HN 0.478 nan 8.300 nan 0.000 0.445 79 I N 7.585 127.679 120.570 -0.795 0.000 2.500 79 I HA 0.395 4.565 4.170 0.000 0.000 0.286 79 I C -2.676 172.944 176.117 -0.828 0.000 1.063 79 I CA -1.746 59.205 61.300 -0.582 0.000 1.062 79 I CB 2.587 40.521 38.000 -0.110 0.000 1.223 79 I HN 0.338 nan 8.210 nan 0.000 0.435 80 P HA 0.198 nan 4.420 nan 0.000 0.290 80 P C -0.305 176.981 177.300 -0.023 0.000 1.275 80 P CA -0.504 62.463 63.100 -0.221 0.000 0.841 80 P CB 1.906 33.631 31.700 0.041 0.000 1.042 81 N N 1.463 120.177 118.700 0.022 0.000 2.142 81 N HA -0.113 4.627 4.740 0.000 0.000 0.186 81 N C 0.448 176.056 175.510 0.163 0.000 1.023 81 N CA 1.202 54.285 53.050 0.054 0.000 0.852 81 N CB 0.161 38.657 38.487 0.014 0.000 0.998 81 N HN 0.651 nan 8.380 nan 0.000 0.424 82 H N -3.254 115.805 119.070 -0.017 0.000 3.054 82 H HA 0.029 4.585 4.556 0.000 0.000 0.271 82 H C 0.404 175.742 175.328 0.017 0.000 1.551 82 H CA -0.648 55.380 56.048 -0.033 0.000 1.196 82 H CB -0.677 28.992 29.762 -0.155 0.000 1.867 82 H HN 0.162 nan 8.280 nan 0.000 0.637 83 W N 0.956 122.246 121.300 -0.017 0.000 2.937 83 W HA 0.171 4.832 4.660 0.001 0.000 0.245 83 W C -0.522 176.021 176.519 0.040 0.000 1.306 83 W CA -0.062 57.276 57.345 -0.012 0.000 1.470 83 W CB -1.146 28.320 29.460 0.010 0.000 1.132 83 W HN 0.415 nan 8.180 nan 0.000 0.675 84 H N -0.087 118.596 119.070 -0.645 0.000 2.822 84 H HA 0.123 4.679 4.556 0.001 0.000 0.373 84 H C 1.915 177.115 175.328 -0.212 0.000 1.223 84 H CA 0.219 55.936 56.048 -0.551 0.000 1.436 84 H CB 1.016 30.521 29.762 -0.429 0.000 1.439 84 H HN 0.017 nan 8.280 nan 0.000 0.618 85 G N 0.694 109.517 108.800 0.038 0.000 2.448 85 G HA2 -0.268 3.692 3.960 0.000 0.000 0.219 85 G HA3 -0.268 3.692 3.960 0.000 0.000 0.219 85 G C 0.975 175.915 174.900 0.067 0.000 1.127 85 G CA 0.954 46.091 45.100 0.061 0.000 0.766 85 G HN 0.831 nan 8.290 nan 0.000 0.552 86 D N -0.405 120.033 120.400 0.064 0.000 2.352 86 D HA 0.027 4.667 4.640 0.000 0.000 0.232 86 D C 1.624 177.966 176.300 0.071 0.000 1.055 86 D CA 0.244 54.300 54.000 0.093 0.000 0.891 86 D CB -0.405 40.489 40.800 0.156 0.000 0.897 86 D HN 0.360 nan 8.370 nan 0.000 0.529 87 C N -0.090 119.227 119.300 0.028 0.000 2.544 87 C HA 0.280 4.740 4.460 0.000 0.000 0.475 87 C C 2.030 177.177 174.990 0.261 0.000 1.360 87 C CA -0.306 58.760 59.018 0.080 0.000 2.555 87 C CB -0.067 27.573 27.740 -0.167 0.000 3.012 87 C HN 0.465 nan 8.230 nan 0.000 0.552 88 I N -0.293 120.385 120.570 0.179 0.000 4.009 88 I HA 0.423 4.594 4.170 0.000 0.000 0.331 88 I C 1.668 177.840 176.117 0.092 0.000 1.462 88 I CA 0.618 62.033 61.300 0.191 0.000 1.117 88 I CB -0.542 37.591 38.000 0.222 0.000 1.091 88 I HN 0.146 nan 8.210 nan 0.000 0.410 89 G N 1.920 110.770 108.800 0.082 0.000 2.503 89 G HA2 -0.223 3.737 3.960 0.000 0.000 0.221 89 G HA3 -0.223 3.737 3.960 0.000 0.000 0.221 89 G C 1.336 176.250 174.900 0.022 0.000 1.131 89 G CA 0.990 46.123 45.100 0.056 0.000 0.756 89 G HN 0.581 nan 8.290 nan 0.000 0.572 90 G N -0.363 108.431 108.800 -0.010 0.000 3.434 90 G HA2 0.287 4.247 3.960 0.000 0.000 0.258 90 G HA3 0.287 4.247 3.960 0.000 0.000 0.258 90 G C 1.270 176.127 174.900 -0.072 0.000 1.128 90 G CA 0.088 45.173 45.100 -0.025 0.000 0.792 90 G HN 0.301 nan 8.290 nan 0.000 0.539 91 L N 1.377 122.522 121.223 -0.130 0.000 2.083 91 L HA 0.129 4.469 4.340 0.000 0.000 0.209 91 L C 2.576 179.386 176.870 -0.100 0.000 1.083 91 L CA 2.177 56.893 54.840 -0.207 0.000 0.752 91 L CB -0.709 41.282 42.059 -0.114 0.000 0.899 91 L HN 0.158 nan 8.230 nan 0.000 0.433 92 G N -1.322 107.463 108.800 -0.025 0.000 2.476 92 G HA2 -0.412 3.548 3.960 0.000 0.000 0.218 92 G HA3 -0.412 3.548 3.960 0.000 0.000 0.218 92 G C 1.597 176.500 174.900 0.006 0.000 1.164 92 G CA 1.131 46.229 45.100 -0.003 0.000 0.768 92 G HN 0.568 nan 8.290 nan 0.000 0.560 93 Y N 1.250 121.501 120.300 -0.083 0.000 2.145 93 Y HA -0.012 4.539 4.550 0.002 0.000 0.286 93 Y C 2.551 178.397 175.900 -0.089 0.000 1.145 93 Y CA 1.328 59.382 58.100 -0.077 0.000 1.148 93 Y CB -0.334 38.080 38.460 -0.077 0.000 0.981 93 Y HN 0.111 nan 8.280 nan 0.000 0.507 94 L N 0.222 121.275 121.223 -0.283 0.000 2.042 94 L HA -0.295 4.045 4.340 0.000 0.000 0.210 94 L C 2.549 179.246 176.870 -0.287 0.000 1.076 94 L CA 1.954 56.571 54.840 -0.371 0.000 0.749 94 L CB -0.783 41.095 42.059 -0.302 0.000 0.893 94 L HN 0.359 nan 8.230 nan 0.000 0.432 95 Q N -0.389 119.295 119.800 -0.193 0.000 2.119 95 Q HA -0.173 4.167 4.340 0.000 0.000 0.201 95 Q C 2.318 178.233 176.000 -0.140 0.000 0.972 95 Q CA 1.128 56.851 55.803 -0.133 0.000 0.847 95 Q CB -0.096 28.589 28.738 -0.088 0.000 0.903 95 Q HN 0.458 nan 8.270 nan 0.000 0.433 96 R N 0.391 120.792 120.500 -0.165 0.000 2.148 96 R HA -0.052 4.288 4.340 0.000 0.000 0.227 96 R C 1.540 177.723 176.300 -0.195 0.000 1.103 96 R CA 0.671 56.685 56.100 -0.145 0.000 0.983 96 R CB 0.124 30.363 30.300 -0.103 0.000 0.874 96 R HN -0.020 nan 8.270 nan 0.000 0.451 97 K N -0.577 119.631 120.400 -0.320 0.000 2.444 97 K HA 0.088 4.409 4.320 0.000 0.000 0.193 97 K C 0.948 177.448 176.600 -0.166 0.000 1.024 97 K CA 0.668 56.779 56.287 -0.294 0.000 1.077 97 K CB 0.541 32.753 32.500 -0.479 0.000 0.833 97 K HN 0.390 nan 8.250 nan 0.000 0.517 98 G N 0.927 109.647 108.800 -0.133 0.000 2.136 98 G HA2 -0.232 3.728 3.960 0.000 0.000 0.242 98 G HA3 -0.232 3.728 3.960 0.000 0.000 0.242 98 G C 0.098 174.967 174.900 -0.051 0.000 0.989 98 G CA 0.186 45.240 45.100 -0.075 0.000 0.682 98 G HN 0.107 nan 8.290 nan 0.000 0.522 99 V N 1.251 121.122 119.914 -0.071 0.000 2.555 99 V HA 0.281 4.401 4.120 0.000 0.000 0.286 99 V C 0.911 177.017 176.094 0.021 0.000 1.044 99 V CA 0.141 62.434 62.300 -0.012 0.000 1.026 99 V CB 1.394 33.200 31.823 -0.027 0.000 0.981 99 V HN 0.486 nan 8.190 nan 0.000 0.480 100 Q N 2.918 122.763 119.800 0.075 0.000 2.259 100 Q HA 0.538 4.878 4.340 0.000 0.000 0.249 100 Q C -0.111 175.927 176.000 0.062 0.000 0.914 100 Q CA -0.278 55.547 55.803 0.035 0.000 0.904 100 Q CB 1.637 30.422 28.738 0.078 0.000 1.213 100 Q HN 0.913 nan 8.270 nan 0.000 0.428 101 S N 1.226 116.848 115.700 -0.130 0.000 2.542 101 S HA 0.720 5.190 4.470 0.000 0.000 0.293 101 S C -1.367 173.031 174.600 -0.338 0.000 1.089 101 S CA -0.735 57.460 58.200 -0.008 0.000 0.961 101 S CB 0.904 64.249 63.200 0.241 0.000 1.062 101 S HN 0.466 nan 8.310 nan 0.000 0.483 102 Y N 0.047 120.430 120.300 0.138 0.000 2.477 102 Y HA 0.863 5.413 4.550 -0.000 0.000 0.347 102 Y C 0.248 176.239 175.900 0.151 0.000 0.981 102 Y CA -0.634 57.575 58.100 0.182 0.000 1.033 102 Y CB 2.227 40.797 38.460 0.185 0.000 1.245 102 Y HN 1.228 nan 8.280 nan 0.000 0.455 103 A N 1.549 124.566 122.820 0.328 0.000 2.586 103 A HA 0.463 4.784 4.320 0.000 0.000 0.290 103 A C -1.459 176.074 177.584 -0.085 0.000 1.086 103 A CA -1.014 51.133 52.037 0.183 0.000 0.665 103 A CB 1.206 20.251 19.000 0.075 0.000 1.279 103 A HN 0.650 nan 8.150 nan 0.000 0.423 104 N N 0.026 118.488 118.700 -0.396 0.000 2.407 104 N HA 0.001 4.741 4.740 0.000 0.000 0.250 104 N C 0.865 176.122 175.510 -0.421 0.000 1.236 104 N CA 0.443 53.003 53.050 -0.816 0.000 0.879 104 N CB 1.338 39.498 38.487 -0.547 0.000 1.088 104 N HN 0.712 nan 8.380 nan 0.000 0.450 105 Q N 3.618 123.178 119.800 -0.400 0.000 2.181 105 Q HA -0.082 4.258 4.340 0.000 0.000 0.205 105 Q C 1.721 177.602 176.000 -0.198 0.000 0.980 105 Q CA 1.863 57.541 55.803 -0.209 0.000 0.862 105 Q CB -0.074 28.569 28.738 -0.158 0.000 0.905 105 Q HN 0.809 nan 8.270 nan 0.000 0.429 106 M N -1.071 118.364 119.600 -0.275 0.000 2.108 106 M HA -0.182 4.298 4.480 0.000 0.000 0.261 106 M C 1.950 178.166 176.300 -0.140 0.000 1.066 106 M CA 1.949 57.113 55.300 -0.227 0.000 1.107 106 M CB -0.402 32.009 32.600 -0.316 0.000 1.356 106 M HN 0.161 nan 8.290 nan 0.000 0.406 107 T N 0.993 115.483 114.554 -0.106 0.000 2.746 107 T HA -0.085 4.265 4.350 0.000 0.000 0.267 107 T C 1.744 176.442 174.700 -0.003 0.000 1.039 107 T CA 1.231 63.339 62.100 0.014 0.000 1.142 107 T CB -0.315 68.576 68.868 0.039 0.000 0.866 107 T HN 0.313 nan 8.240 nan 0.000 0.444 108 I N 1.300 121.845 120.570 -0.043 0.000 2.179 108 I HA -0.188 3.982 4.170 0.000 0.000 0.242 108 I C 2.315 178.396 176.117 -0.061 0.000 1.088 108 I CA 1.264 62.542 61.300 -0.037 0.000 1.357 108 I CB -0.366 37.606 38.000 -0.045 0.000 1.051 108 I HN 0.144 nan 8.210 nan 0.000 0.409 109 D N 0.825 121.172 120.400 -0.088 0.000 2.117 109 D HA -0.138 4.502 4.640 0.000 0.000 0.197 109 D C 2.333 178.548 176.300 -0.141 0.000 0.987 109 D CA 1.224 55.162 54.000 -0.103 0.000 0.829 109 D CB -0.295 40.439 40.800 -0.109 0.000 0.961 109 D HN 0.283 nan 8.370 nan 0.000 0.460 110 L N 0.690 121.801 121.223 -0.187 0.000 2.017 110 L HA -0.144 4.196 4.340 0.000 0.000 0.208 110 L C 2.546 179.245 176.870 -0.286 0.000 1.073 110 L CA 1.243 55.878 54.840 -0.342 0.000 0.745 110 L CB -0.418 41.318 42.059 -0.537 0.000 0.894 110 L HN -0.025 nan 8.230 nan 0.000 0.432 111 A N -0.227 122.521 122.820 -0.120 0.000 1.940 111 A HA -0.228 4.092 4.320 0.000 0.000 0.219 111 A C 2.331 179.886 177.584 -0.049 0.000 1.176 111 A CA 1.718 53.740 52.037 -0.025 0.000 0.631 111 A CB -0.354 18.681 19.000 0.058 0.000 0.814 111 A HN 0.318 nan 8.150 nan 0.000 0.446 112 K N -0.272 120.089 120.400 -0.065 0.000 2.001 112 K HA -0.181 4.140 4.320 0.000 0.000 0.208 112 K C 2.041 178.597 176.600 -0.072 0.000 1.048 112 K CA 1.600 57.852 56.287 -0.057 0.000 0.932 112 K CB -0.239 32.228 32.500 -0.056 0.000 0.715 112 K HN 0.844 nan 8.250 nan 0.000 0.437 113 E N 1.130 121.266 120.200 -0.107 0.000 2.333 113 E HA -0.182 4.168 4.350 0.000 0.000 0.198 113 E C 1.061 177.590 176.600 -0.117 0.000 1.007 113 E CA 1.198 57.530 56.400 -0.113 0.000 0.845 113 E CB 0.036 29.654 29.700 -0.138 0.000 0.766 113 E HN 0.185 nan 8.360 nan 0.000 0.507 114 K N -0.236 120.087 120.400 -0.129 0.000 2.358 114 K HA 0.166 4.486 4.320 0.000 0.000 0.197 114 K C 0.834 177.415 176.600 -0.031 0.000 1.025 114 K CA 0.354 56.581 56.287 -0.101 0.000 1.104 114 K CB 0.904 33.310 32.500 -0.157 0.000 0.855 114 K HN 0.267 nan 8.250 nan 0.000 0.531 115 G N 2.075 110.859 108.800 -0.026 0.000 2.176 115 G HA2 -0.266 3.695 3.960 0.000 0.000 0.252 115 G HA3 -0.266 3.695 3.960 0.000 0.000 0.252 115 G C -0.051 174.861 174.900 0.020 0.000 1.024 115 G CA 0.087 45.185 45.100 -0.003 0.000 0.755 115 G HN 0.130 nan 8.290 nan 0.000 0.507 116 L N -0.193 121.049 121.223 0.033 0.000 2.387 116 L HA 0.527 4.867 4.340 0.000 0.000 0.266 116 L C -1.689 175.212 176.870 0.052 0.000 1.059 116 L CA -2.564 52.317 54.840 0.068 0.000 0.801 116 L CB 0.916 43.052 42.059 0.129 0.000 1.223 116 L HN -0.139 nan 8.230 nan 0.000 0.456 117 P HA 0.029 nan 4.420 nan 0.000 0.264 117 P C -1.108 176.221 177.300 0.048 0.000 1.193 117 P CA -0.043 63.080 63.100 0.038 0.000 0.763 117 P CB 0.446 32.167 31.700 0.035 0.000 0.810 118 V N 6.182 126.109 119.914 0.022 0.000 2.398 118 V HA 0.327 4.447 4.120 0.000 0.000 0.286 118 V C -2.024 174.076 176.094 0.009 0.000 1.026 118 V CA -2.147 60.164 62.300 0.018 0.000 0.868 118 V CB 1.233 33.050 31.823 -0.010 0.000 0.982 118 V HN 0.482 nan 8.190 nan 0.000 0.443 119 P HA 0.168 nan 4.420 nan 0.000 0.270 119 P C 0.663 177.904 177.300 -0.098 0.000 1.223 119 P CA -0.038 63.077 63.100 0.026 0.000 0.785 119 P CB 1.069 32.817 31.700 0.080 0.000 0.923 120 E N 0.216 120.270 120.200 -0.243 0.000 2.014 120 E HA -0.086 4.264 4.350 0.000 0.000 0.190 120 E C 0.187 176.475 176.600 -0.520 0.000 0.980 120 E CA 0.967 57.071 56.400 -0.493 0.000 0.807 120 E CB -0.138 29.032 29.700 -0.883 0.000 0.770 120 E HN 0.571 nan 8.360 nan 0.000 0.451 121 H N -0.387 118.620 119.070 -0.105 0.000 2.488 121 H HA 0.447 5.003 4.556 0.000 0.000 0.322 121 H C -0.024 175.365 175.328 0.101 0.000 1.078 121 H CA -0.316 55.728 56.048 -0.006 0.000 1.260 121 H CB 1.289 31.043 29.762 -0.013 0.000 1.425 121 H HN 0.128 nan 8.280 nan 0.000 0.471 122 G N 2.823 111.733 108.800 0.184 0.000 2.415 122 G HA2 0.485 4.445 3.960 0.000 0.000 0.327 122 G HA3 0.485 4.445 3.960 0.000 0.000 0.327 122 G C -0.899 174.117 174.900 0.193 0.000 1.182 122 G CA -0.644 44.533 45.100 0.128 0.000 0.924 122 G HN 0.486 nan 8.290 nan 0.000 0.470 123 F N 0.133 120.122 119.950 0.065 0.000 2.556 123 F HA 0.758 5.285 4.527 -0.000 0.000 0.327 123 F C 0.958 176.772 175.800 0.023 0.000 1.059 123 F CA -0.551 57.480 58.000 0.052 0.000 0.953 123 F CB 1.979 41.015 39.000 0.060 0.000 1.227 123 F HN 0.470 nan 8.300 nan 0.000 0.478 124 T N -3.580 111.080 114.554 0.177 0.000 2.999 124 T HA 0.134 4.484 4.350 0.000 0.000 0.247 124 T C 0.628 175.470 174.700 0.237 0.000 1.012 124 T CA 0.989 63.117 62.100 0.046 0.000 1.048 124 T CB -0.063 68.831 68.868 0.043 0.000 1.020 124 T HN 0.677 nan 8.240 nan 0.000 0.478 125 D N 2.277 122.912 120.400 0.391 0.000 3.154 125 D HA 0.241 4.881 4.640 0.000 0.000 0.278 125 D C 0.556 177.140 176.300 0.474 0.000 1.460 125 D CA 0.958 55.187 54.000 0.381 0.000 1.114 125 D CB 1.018 41.961 40.800 0.238 0.000 1.151 125 D HN 0.526 nan 8.370 nan 0.000 0.376 126 S N -0.590 115.266 115.700 0.260 0.000 2.607 126 S HA 0.672 5.142 4.470 0.000 0.000 0.273 126 S C -1.569 172.773 174.600 -0.431 0.000 1.148 126 S CA -0.861 57.254 58.200 -0.142 0.000 0.833 126 S CB 2.083 65.195 63.200 -0.146 0.000 1.130 126 S HN 0.274 nan 8.310 nan 0.000 0.470 127 L N 0.889 121.616 121.223 -0.827 0.000 2.526 127 L HA 0.699 5.039 4.340 0.000 0.000 0.263 127 L C -1.258 175.292 176.870 -0.532 0.000 0.943 127 L CA 0.099 54.555 54.840 -0.641 0.000 0.859 127 L CB 2.274 43.835 42.059 -0.831 0.000 1.313 127 L HN 0.900 nan 8.230 nan 0.000 0.406 128 T N 4.223 118.578 114.554 -0.332 0.000 2.821 128 T HA 0.543 4.893 4.350 0.000 0.000 0.307 128 T C -0.440 174.106 174.700 -0.256 0.000 1.034 128 T CA -0.317 61.627 62.100 -0.259 0.000 0.953 128 T CB 1.050 69.826 68.868 -0.154 0.000 0.968 128 T HN 0.350 nan 8.240 nan 0.000 0.462 129 V N 3.199 122.927 119.914 -0.309 0.000 2.546 129 V HA 0.404 4.524 4.120 0.000 0.000 0.284 129 V C 0.632 176.584 176.094 -0.236 0.000 1.050 129 V CA -0.530 61.542 62.300 -0.381 0.000 0.981 129 V CB 1.740 33.200 31.823 -0.605 0.000 0.990 129 V HN 0.854 nan 8.190 nan 0.000 0.474 130 S N 4.699 120.285 115.700 -0.190 0.000 2.410 130 S HA 0.401 4.871 4.470 0.000 0.000 0.304 130 S C -0.498 174.053 174.600 -0.081 0.000 1.095 130 S CA -0.581 57.553 58.200 -0.110 0.000 1.089 130 S CB 0.290 63.444 63.200 -0.076 0.000 0.968 130 S HN 0.570 nan 8.310 nan 0.000 0.480 131 L N 5.908 127.092 121.223 -0.065 0.000 2.389 131 L HA 0.390 4.730 4.340 0.000 0.000 0.265 131 L C 0.292 177.150 176.870 -0.020 0.000 1.167 131 L CA 0.506 55.328 54.840 -0.030 0.000 1.045 131 L CB -0.531 41.513 42.059 -0.025 0.000 1.351 131 L HN 0.851 nan 8.230 nan 0.000 0.419 132 D N 3.401 123.794 120.400 -0.011 0.000 2.708 132 D HA -0.201 4.440 4.640 0.000 0.000 0.236 132 D C 1.132 177.422 176.300 -0.017 0.000 1.146 132 D CA 1.567 55.563 54.000 -0.007 0.000 0.662 132 D CB -0.968 39.834 40.800 0.003 0.000 1.059 132 D HN 1.053 nan 8.370 nan 0.000 0.428 133 G N -0.908 107.877 108.800 -0.025 0.000 2.284 133 G HA2 -0.322 3.638 3.960 0.000 0.000 0.216 133 G HA3 -0.322 3.638 3.960 0.000 0.000 0.216 133 G C 0.472 175.350 174.900 -0.037 0.000 1.009 133 G CA 0.193 45.276 45.100 -0.028 0.000 0.625 133 G HN 0.589 nan 8.290 nan 0.000 0.501 134 M N 3.891 123.465 119.600 -0.042 0.000 2.120 134 M HA 0.465 4.945 4.480 0.000 0.000 0.354 134 M C -2.158 174.103 176.300 -0.064 0.000 1.287 134 M CA -2.010 53.259 55.300 -0.052 0.000 1.103 134 M CB 1.227 33.797 32.600 -0.051 0.000 1.623 134 M HN 0.083 nan 8.290 nan 0.000 0.471 135 P HA 0.185 nan 4.420 nan 0.000 0.280 135 P C -1.447 175.798 177.300 -0.093 0.000 1.244 135 P CA -0.434 62.619 63.100 -0.078 0.000 0.784 135 P CB 0.881 32.548 31.700 -0.054 0.000 0.913 136 L N 3.826 124.983 121.223 -0.110 0.000 2.366 136 L HA 0.308 4.648 4.340 0.000 0.000 0.266 136 L C 0.554 177.348 176.870 -0.126 0.000 1.010 136 L CA 0.038 54.815 54.840 -0.106 0.000 0.879 136 L CB 0.966 42.952 42.059 -0.122 0.000 1.228 136 L HN 0.308 nan 8.230 nan 0.000 0.439 137 Q N 2.336 122.104 119.800 -0.054 0.000 2.337 137 Q HA 0.380 4.721 4.340 0.000 0.000 0.255 137 Q C -0.767 175.111 176.000 -0.203 0.000 0.997 137 Q CA -0.336 55.393 55.803 -0.124 0.000 0.925 137 Q CB 1.258 30.078 28.738 0.136 0.000 1.212 137 Q HN 0.524 nan 8.270 nan 0.000 0.436 138 C N 3.390 122.409 119.300 -0.469 0.000 2.319 138 C HA 0.568 5.028 4.460 0.000 0.000 0.335 138 C C -0.603 174.061 174.990 -0.545 0.000 1.274 138 C CA -0.815 57.988 59.018 -0.357 0.000 1.806 138 C CB -0.717 26.762 27.740 -0.435 0.000 2.329 138 C HN 0.678 nan 8.230 nan 0.000 0.524 139 Y N 0.755 121.197 120.300 0.237 0.000 2.406 139 Y HA 0.449 4.999 4.550 0.000 0.000 0.340 139 Y C -0.401 175.758 175.900 0.432 0.000 0.975 139 Y CA -0.790 57.510 58.100 0.334 0.000 1.056 139 Y CB 1.016 39.641 38.460 0.276 0.000 1.210 139 Y HN 0.686 nan 8.280 nan 0.000 0.448 140 Y N 4.098 124.687 120.300 0.482 0.000 2.335 140 Y HA 0.548 5.098 4.550 -0.000 0.000 0.339 140 Y C -0.621 175.406 175.900 0.212 0.000 0.987 140 Y CA -1.132 57.119 58.100 0.253 0.000 1.140 140 Y CB 0.721 39.251 38.460 0.117 0.000 1.173 140 Y HN 0.700 nan 8.280 nan 0.000 0.486 141 L N 6.183 127.163 121.223 -0.404 0.000 3.122 141 L HA 0.559 4.899 4.340 0.000 0.000 0.274 141 L C 0.507 177.062 176.870 -0.526 0.000 1.222 141 L CA 0.186 54.830 54.840 -0.327 0.000 1.028 141 L CB 0.044 42.047 42.059 -0.094 0.000 1.386 141 L HN 0.956 nan 8.230 nan 0.000 0.578 142 G N -0.607 107.484 108.800 -1.182 0.000 2.459 142 G HA2 0.105 4.065 3.960 0.000 0.000 0.685 142 G HA3 0.105 4.065 3.960 0.000 0.000 0.685 142 G C -0.209 174.468 174.900 -0.371 0.000 1.303 142 G CA -0.706 43.970 45.100 -0.706 0.000 0.907 142 G HN 0.194 nan 8.290 nan 0.000 0.632 143 G N -0.562 108.203 108.800 -0.058 0.000 2.544 143 G HA2 0.728 4.688 3.960 0.000 0.000 0.242 143 G HA3 0.728 4.688 3.960 0.000 0.000 0.242 143 G C 0.846 175.647 174.900 -0.165 0.000 1.247 143 G CA 1.009 46.094 45.100 -0.024 0.000 0.840 143 G HN 1.953 nan 8.290 nan 0.000 0.578 144 G N -0.307 108.270 108.800 -0.372 0.000 3.453 144 G HA2 0.195 4.155 3.960 0.000 0.000 0.165 144 G HA3 0.195 4.155 3.960 0.000 0.000 0.165 144 G C 0.869 174.995 174.900 -1.291 0.000 1.220 144 G CA 0.697 45.262 45.100 -0.892 0.000 1.305 144 G HN 0.747 nan 8.290 nan 0.000 0.695 145 H N 0.929 118.840 119.070 -1.933 0.000 2.390 145 H HA 0.319 4.875 4.556 0.000 0.000 0.298 145 H C 0.853 175.748 175.328 -0.722 0.000 1.106 145 H CA 2.295 57.488 56.048 -1.425 0.000 1.297 145 H CB -0.094 29.113 29.762 -0.924 0.000 1.375 145 H HN 0.613 nan 8.280 nan 0.000 0.509 146 A N -1.344 121.054 122.820 -0.704 0.000 2.515 146 A HA 0.400 4.721 4.320 0.000 0.000 0.296 146 A C 1.319 178.750 177.584 -0.254 0.000 1.094 146 A CA -0.117 51.617 52.037 -0.505 0.000 0.718 146 A CB 0.633 19.233 19.000 -0.666 0.000 1.307 146 A HN 0.439 nan 8.150 nan 0.000 0.408 147 T N -1.591 112.915 114.554 -0.080 0.000 2.881 147 T HA -0.132 4.218 4.350 0.000 0.000 0.270 147 T C 0.706 175.455 174.700 0.082 0.000 1.068 147 T CA 1.894 63.997 62.100 0.005 0.000 1.131 147 T CB -0.340 68.544 68.868 0.025 0.000 0.871 147 T HN 0.711 nan 8.240 nan 0.000 0.479 148 D N 1.694 122.126 120.400 0.053 0.000 2.363 148 D HA -0.006 4.634 4.640 0.000 0.000 0.214 148 D C 0.320 176.684 176.300 0.106 0.000 1.093 148 D CA -0.569 53.444 54.000 0.020 0.000 0.837 148 D CB -1.110 39.702 40.800 0.020 0.000 0.948 148 D HN 0.776 nan 8.370 nan 0.000 0.507 149 N N 1.177 119.919 118.700 0.070 0.000 2.454 149 N HA 0.155 4.895 4.740 0.000 0.000 0.254 149 N C 0.516 176.128 175.510 0.170 0.000 1.228 149 N CA -0.296 52.773 53.050 0.032 0.000 0.900 149 N CB 1.006 39.369 38.487 -0.207 0.000 1.089 149 N HN 0.269 nan 8.380 nan 0.000 0.449 150 I N -2.057 118.600 120.570 0.144 0.000 3.516 150 I HA 0.749 4.919 4.170 0.000 0.000 0.297 150 I C -0.591 175.589 176.117 0.104 0.000 1.139 150 I CA -1.363 60.066 61.300 0.216 0.000 1.020 150 I CB 1.701 39.888 38.000 0.311 0.000 1.341 150 I HN 0.446 nan 8.210 nan 0.000 0.490 151 V N -0.460 119.554 119.914 0.168 0.000 3.007 151 V HA 0.774 4.894 4.120 0.000 0.000 0.311 151 V C -1.034 175.160 176.094 0.166 0.000 1.120 151 V CA -0.706 61.637 62.300 0.072 0.000 0.980 151 V CB 1.563 33.400 31.823 0.023 0.000 1.033 151 V HN 0.634 nan 8.190 nan 0.000 0.429 152 V N 3.334 123.326 119.914 0.129 0.000 2.444 152 V HA 0.441 4.561 4.120 0.000 0.000 0.294 152 V C -0.649 175.581 176.094 0.226 0.000 1.022 152 V CA -0.312 62.102 62.300 0.189 0.000 0.850 152 V CB 1.686 33.623 31.823 0.190 0.000 0.992 152 V HN 1.053 nan 8.190 nan 0.000 0.426 153 W N 6.601 127.931 121.300 0.050 0.000 2.469 153 W HA 0.635 5.295 4.660 0.000 0.000 0.320 153 W C -1.473 175.090 176.519 0.073 0.000 1.086 153 W CA -0.973 56.389 57.345 0.028 0.000 1.211 153 W CB 1.625 31.225 29.460 0.234 0.000 1.298 153 W HN 0.444 nan 8.180 nan 0.000 0.525 154 L N 9.394 130.242 121.223 -0.625 0.000 2.435 154 L HA 0.216 4.556 4.340 0.000 0.000 0.253 154 L C -1.138 175.125 176.870 -1.013 0.000 1.087 154 L CA -1.719 52.769 54.840 -0.586 0.000 0.950 154 L CB 1.075 42.922 42.059 -0.353 0.000 1.304 154 L HN 0.269 nan 8.230 nan 0.000 0.453 155 P HA -0.208 nan 4.420 nan 0.000 0.217 155 P C 1.312 178.443 177.300 -0.281 0.000 1.148 155 P CA 1.611 64.390 63.100 -0.535 0.000 0.828 155 P CB 0.006 31.687 31.700 -0.031 0.000 0.783 156 T N -3.544 110.872 114.554 -0.230 0.000 3.085 156 T HA 0.010 4.361 4.350 0.000 0.000 0.263 156 T C 1.403 176.009 174.700 -0.156 0.000 1.127 156 T CA 0.722 62.739 62.100 -0.139 0.000 1.103 156 T CB -0.326 68.480 68.868 -0.103 0.000 0.921 156 T HN 0.130 nan 8.240 nan 0.000 0.510 157 E N 0.714 120.762 120.200 -0.253 0.000 2.465 157 E HA 0.159 4.510 4.350 0.000 0.000 0.209 157 E C 0.214 176.682 176.600 -0.221 0.000 0.951 157 E CA -0.117 56.161 56.400 -0.202 0.000 0.997 157 E CB 0.011 29.598 29.700 -0.188 0.000 1.025 157 E HN 0.379 nan 8.360 nan 0.000 0.500 158 N N 0.764 119.200 118.700 -0.439 0.000 2.758 158 N HA -0.175 4.565 4.740 0.000 0.000 0.248 158 N C -0.745 174.665 175.510 -0.167 0.000 1.076 158 N CA 0.689 53.542 53.050 -0.329 0.000 0.696 158 N CB -1.403 37.119 38.487 0.058 0.000 0.979 158 N HN 0.278 nan 8.380 nan 0.000 0.550 159 I N 0.906 121.249 120.570 -0.378 0.000 2.436 159 I HA 0.318 4.489 4.170 0.000 0.000 0.289 159 I C -0.184 175.953 176.117 0.033 0.000 1.010 159 I CA -0.863 60.416 61.300 -0.036 0.000 1.098 159 I CB 1.917 39.893 38.000 -0.041 0.000 1.266 159 I HN -0.073 nan 8.210 nan 0.000 0.434 160 L N 7.404 128.793 121.223 0.276 0.000 2.305 160 L HA 0.500 4.840 4.340 0.000 0.000 0.284 160 L C -1.187 175.816 176.870 0.221 0.000 1.013 160 L CA -0.216 54.786 54.840 0.269 0.000 0.819 160 L CB 1.274 43.419 42.059 0.143 0.000 1.227 160 L HN 0.394 nan 8.230 nan 0.000 0.417 161 F N 4.948 124.908 119.950 0.016 0.000 2.334 161 F HA 0.523 5.050 4.527 0.000 0.000 0.365 161 F C 1.045 176.846 175.800 0.002 0.000 1.124 161 F CA -1.134 56.865 58.000 -0.001 0.000 1.166 161 F CB 0.894 39.887 39.000 -0.011 0.000 1.355 161 F HN 0.602 nan 8.300 nan 0.000 0.532 162 G N 3.109 111.831 108.800 -0.129 0.000 2.511 162 G HA2 0.329 4.289 3.960 0.000 0.000 0.217 162 G HA3 0.329 4.289 3.960 0.000 0.000 0.217 162 G C 0.899 175.570 174.900 -0.382 0.000 1.133 162 G CA 0.502 45.481 45.100 -0.201 0.000 0.792 162 G HN 1.281 nan 8.290 nan 0.000 0.539 163 G N -1.131 107.255 108.800 -0.691 0.000 2.642 163 G HA2 -0.278 3.682 3.960 0.000 0.000 0.231 163 G HA3 -0.278 3.682 3.960 0.000 0.000 0.231 163 G C 0.935 175.663 174.900 -0.287 0.000 1.338 163 G CA -0.103 44.587 45.100 -0.683 0.000 0.883 163 G HN 0.601 nan 8.290 nan 0.000 0.570 164 C N 0.803 119.952 119.300 -0.252 0.000 2.430 164 C HA 0.020 4.480 4.460 0.000 0.000 0.288 164 C C 2.982 177.823 174.990 -0.249 0.000 1.448 164 C CA 2.009 60.835 59.018 -0.319 0.000 1.784 164 C CB -2.011 25.377 27.740 -0.587 0.000 1.776 164 C HN 0.669 nan 8.230 nan 0.000 0.547 165 M N -1.089 118.423 119.600 -0.147 0.000 2.557 165 M HA 0.183 4.664 4.480 0.000 0.000 0.259 165 M C 0.169 176.695 176.300 0.376 0.000 1.086 165 M CA 1.596 56.914 55.300 0.030 0.000 1.096 165 M CB -0.237 32.309 32.600 -0.091 0.000 1.424 165 M HN 0.156 nan 8.290 nan 0.000 0.488 166 L N 1.531 122.857 121.223 0.172 0.000 2.346 166 L HA 0.623 4.963 4.340 0.000 0.000 0.274 166 L C -0.322 176.633 176.870 0.142 0.000 1.007 166 L CA -1.053 53.885 54.840 0.164 0.000 0.818 166 L CB 1.605 43.724 42.059 0.101 0.000 1.284 166 L HN 0.004 nan 8.230 nan 0.000 0.424 167 K N 1.553 122.036 120.400 0.138 0.000 2.156 167 K HA 0.328 4.648 4.320 0.000 0.000 0.250 167 K C -0.895 175.819 176.600 0.190 0.000 0.955 167 K CA -0.771 55.600 56.287 0.140 0.000 0.855 167 K CB 1.999 34.544 32.500 0.075 0.000 1.101 167 K HN 0.623 nan 8.250 nan 0.000 0.434 168 D N 0.550 121.045 120.400 0.158 0.000 2.371 168 D HA 0.010 4.650 4.640 0.000 0.000 0.242 168 D C 0.452 176.816 176.300 0.108 0.000 1.218 168 D CA -0.243 53.825 54.000 0.114 0.000 0.945 168 D CB 0.609 41.447 40.800 0.063 0.000 1.137 168 D HN 0.229 nan 8.370 nan 0.000 0.464 169 N N 0.028 118.683 118.700 -0.075 0.000 2.289 169 N HA -0.154 4.586 4.740 0.000 0.000 0.184 169 N C 1.525 176.875 175.510 -0.267 0.000 1.016 169 N CA 0.988 53.809 53.050 -0.382 0.000 0.872 169 N CB -0.093 38.226 38.487 -0.281 0.000 0.973 169 N HN 0.545 nan 8.380 nan 0.000 0.433 170 Q N 0.151 119.917 119.800 -0.057 0.000 2.389 170 Q HA 0.205 4.545 4.340 0.000 0.000 0.204 170 Q C 0.476 176.523 176.000 0.079 0.000 0.944 170 Q CA -0.051 55.751 55.803 -0.001 0.000 0.908 170 Q CB 0.203 28.937 28.738 -0.006 0.000 1.002 170 Q HN 0.250 nan 8.270 nan 0.000 0.493 171 A N 1.017 123.933 122.820 0.159 0.000 2.520 171 A HA 0.102 4.422 4.320 0.000 0.000 0.235 171 A C 1.018 178.681 177.584 0.131 0.000 1.065 171 A CA 0.759 52.879 52.037 0.138 0.000 0.764 171 A CB 0.215 19.292 19.000 0.129 0.000 1.002 171 A HN 0.362 nan 8.150 nan 0.000 0.502 172 T N -1.985 112.595 114.554 0.043 0.000 2.969 172 T HA 0.288 4.639 4.350 0.000 0.000 0.258 172 T C 0.540 175.228 174.700 -0.020 0.000 0.962 172 T CA 0.554 62.664 62.100 0.016 0.000 0.903 172 T CB -0.476 68.406 68.868 0.023 0.000 1.177 172 T HN 1.194 nan 8.240 nan 0.000 0.511 173 S N 0.291 115.974 115.700 -0.028 0.000 2.568 173 S HA 0.648 5.118 4.470 0.000 0.000 0.302 173 S C 0.794 175.350 174.600 -0.074 0.000 1.082 173 S CA -1.000 57.177 58.200 -0.037 0.000 1.009 173 S CB 1.693 64.872 63.200 -0.035 0.000 1.069 173 S HN 0.197 nan 8.310 nan 0.000 0.500 174 I N 1.532 122.042 120.570 -0.101 0.000 2.756 174 I HA 0.145 4.315 4.170 0.000 0.000 0.262 174 I C 1.211 177.303 176.117 -0.042 0.000 1.225 174 I CA 1.416 62.614 61.300 -0.170 0.000 1.472 174 I CB -0.855 36.915 38.000 -0.382 0.000 1.094 174 I HN 1.183 nan 8.210 nan 0.000 0.454 175 G N 1.098 109.857 108.800 -0.069 0.000 2.645 175 G HA2 -0.373 3.587 3.960 0.000 0.000 0.239 175 G HA3 -0.373 3.587 3.960 0.000 0.000 0.239 175 G C -0.162 174.701 174.900 -0.061 0.000 1.331 175 G CA 0.048 45.106 45.100 -0.070 0.000 0.890 175 G HN 0.530 nan 8.290 nan 0.000 0.572 176 N N 0.929 119.596 118.700 -0.054 0.000 2.418 176 N HA 0.237 4.977 4.740 0.000 0.000 0.277 176 N C 1.341 176.829 175.510 -0.036 0.000 1.317 176 N CA 0.773 53.786 53.050 -0.062 0.000 0.922 176 N CB -0.295 38.154 38.487 -0.064 0.000 1.194 176 N HN 1.062 nan 8.380 nan 0.000 0.485 177 I N 0.614 121.144 120.570 -0.066 0.000 3.927 177 I HA 0.195 4.365 4.170 0.000 0.000 0.332 177 I C 1.229 177.313 176.117 -0.055 0.000 1.485 177 I CA -0.353 60.902 61.300 -0.074 0.000 1.131 177 I CB -0.106 37.843 38.000 -0.084 0.000 1.092 177 I HN 0.353 nan 8.210 nan 0.000 0.410 178 S N 0.335 116.013 115.700 -0.037 0.000 2.419 178 S HA -0.136 4.334 4.470 0.000 0.000 0.235 178 S C 0.997 175.631 174.600 0.056 0.000 1.019 178 S CA 1.340 59.553 58.200 0.022 0.000 0.982 178 S CB -0.382 62.841 63.200 0.039 0.000 0.789 178 S HN 0.596 nan 8.310 nan 0.000 0.490 179 D N 1.306 121.723 120.400 0.028 0.000 2.571 179 D HA 0.502 5.142 4.640 0.000 0.000 0.239 179 D C 0.235 176.482 176.300 -0.089 0.000 1.267 179 D CA 0.082 54.128 54.000 0.076 0.000 0.823 179 D CB 0.896 41.862 40.800 0.276 0.000 1.056 179 D HN 0.506 nan 8.370 nan 0.000 0.494 180 A N 0.753 123.491 122.820 -0.137 0.000 2.287 180 A HA 0.295 4.615 4.320 0.000 0.000 0.273 180 A C 0.083 177.630 177.584 -0.062 0.000 1.091 180 A CA -0.240 51.683 52.037 -0.191 0.000 0.817 180 A CB 0.927 19.850 19.000 -0.127 0.000 1.069 180 A HN -0.056 nan 8.150 nan 0.000 0.492 181 D N 1.933 122.298 120.400 -0.058 0.000 2.456 181 D HA 0.304 4.944 4.640 0.000 0.000 0.287 181 D C 0.952 177.331 176.300 0.132 0.000 1.186 181 D CA -0.363 53.653 54.000 0.027 0.000 0.916 181 D CB 0.576 41.378 40.800 0.003 0.000 1.029 181 D HN 0.077 nan 8.370 nan 0.000 0.498 182 V N 1.998 122.022 119.914 0.184 0.000 2.324 182 V HA -0.272 3.848 4.120 0.000 0.000 0.250 182 V C 2.671 178.898 176.094 0.222 0.000 1.060 182 V CA 2.566 65.030 62.300 0.273 0.000 1.042 182 V CB -1.033 30.918 31.823 0.213 0.000 0.650 182 V HN 0.659 nan 8.190 nan 0.000 0.450 183 T N -1.409 113.236 114.554 0.152 0.000 2.951 183 T HA 0.001 4.352 4.350 0.000 0.000 0.268 183 T C 1.802 176.570 174.700 0.114 0.000 1.073 183 T CA 1.273 63.442 62.100 0.115 0.000 1.134 183 T CB -0.250 68.667 68.868 0.081 0.000 0.884 183 T HN 0.479 nan 8.240 nan 0.000 0.479 184 A N 0.323 123.218 122.820 0.124 0.000 2.021 184 A HA 0.163 4.483 4.320 0.000 0.000 0.216 184 A C 2.017 179.699 177.584 0.165 0.000 1.163 184 A CA 0.590 52.689 52.037 0.104 0.000 0.676 184 A CB -1.138 17.902 19.000 0.066 0.000 0.818 184 A HN 0.605 nan 8.150 nan 0.000 0.453 185 W N 1.720 123.012 121.300 -0.013 0.000 2.302 185 W HA -0.145 4.515 4.660 -0.000 0.000 0.320 185 W C -1.267 175.238 176.519 -0.022 0.000 1.241 185 W CA 2.422 59.754 57.345 -0.021 0.000 1.264 185 W CB -1.806 27.641 29.460 -0.023 0.000 1.154 185 W HN 0.265 nan 8.180 nan 0.000 0.483 186 P HA -0.198 nan 4.420 nan 0.000 0.216 186 P C 1.475 178.813 177.300 0.063 0.000 1.150 186 P CA 2.825 65.952 63.100 0.044 0.000 0.837 186 P CB -0.230 31.465 31.700 -0.008 0.000 0.786 187 K N -0.466 119.976 120.400 0.069 0.000 2.097 187 K HA -0.089 4.231 4.320 0.000 0.000 0.206 187 K C 1.801 178.420 176.600 0.031 0.000 1.049 187 K CA 1.925 58.234 56.287 0.038 0.000 0.933 187 K CB -1.284 31.235 32.500 0.031 0.000 0.717 187 K HN -0.012 nan 8.250 nan 0.000 0.442 188 T N 1.093 115.685 114.554 0.063 0.000 2.777 188 T HA -0.021 4.329 4.350 0.000 0.000 0.266 188 T C 1.627 176.363 174.700 0.059 0.000 1.040 188 T CA 1.389 63.508 62.100 0.031 0.000 1.141 188 T CB -0.178 68.705 68.868 0.025 0.000 0.868 188 T HN 0.128 nan 8.240 nan 0.000 0.444 189 L N 0.963 122.259 121.223 0.122 0.000 2.191 189 L HA -0.119 4.221 4.340 0.000 0.000 0.212 189 L C 2.390 179.284 176.870 0.040 0.000 1.103 189 L CA 0.994 55.893 54.840 0.099 0.000 0.769 189 L CB -0.523 41.593 42.059 0.094 0.000 0.908 189 L HN 0.174 nan 8.230 nan 0.000 0.438 190 D N 0.036 120.447 120.400 0.018 0.000 2.117 190 D HA -0.173 4.467 4.640 0.000 0.000 0.198 190 D C 2.142 178.422 176.300 -0.034 0.000 0.982 190 D CA 1.064 55.058 54.000 -0.010 0.000 0.828 190 D CB 0.108 40.899 40.800 -0.014 0.000 0.967 190 D HN 0.215 nan 8.370 nan 0.000 0.464 191 K N 0.612 120.990 120.400 -0.037 0.000 2.057 191 K HA -0.088 4.232 4.320 0.000 0.000 0.207 191 K C 2.019 178.561 176.600 -0.097 0.000 1.049 191 K CA 0.703 56.943 56.287 -0.077 0.000 0.931 191 K CB 0.044 32.498 32.500 -0.075 0.000 0.714 191 K HN -0.110 nan 8.250 nan 0.000 0.440 192 V N 1.464 121.368 119.914 -0.017 0.000 2.343 192 V HA -0.243 3.877 4.120 0.000 0.000 0.247 192 V C 2.345 178.466 176.094 0.044 0.000 1.051 192 V CA 1.850 64.196 62.300 0.077 0.000 1.036 192 V CB -0.408 31.497 31.823 0.137 0.000 0.654 192 V HN 0.373 nan 8.190 nan 0.000 0.451 193 K N 0.043 120.446 120.400 0.004 0.000 2.026 193 K HA -0.172 4.148 4.320 0.000 0.000 0.208 193 K C 2.218 178.766 176.600 -0.087 0.000 1.048 193 K CA 1.575 57.853 56.287 -0.015 0.000 0.929 193 K CB -0.350 32.142 32.500 -0.012 0.000 0.713 193 K HN 0.440 nan 8.250 nan 0.000 0.439 194 A N 1.023 123.769 122.820 -0.125 0.000 1.972 194 A HA -0.181 4.139 4.320 0.000 0.000 0.219 194 A C 1.964 179.373 177.584 -0.292 0.000 1.169 194 A CA 1.668 53.604 52.037 -0.168 0.000 0.635 194 A CB -0.310 18.602 19.000 -0.147 0.000 0.810 194 A HN 0.303 nan 8.150 nan 0.000 0.446 195 K N -1.915 118.218 120.400 -0.446 0.000 2.167 195 K HA 0.034 4.354 4.320 0.000 0.000 0.203 195 K C -0.569 175.299 176.600 -1.219 0.000 1.052 195 K CA 0.689 56.439 56.287 -0.895 0.000 0.956 195 K CB 0.010 31.760 32.500 -1.251 0.000 0.735 195 K HN 0.391 nan 8.250 nan 0.000 0.451 196 F N 0.911 120.629 119.950 -0.387 0.000 2.627 196 F HA 0.295 4.822 4.527 0.001 0.000 0.329 196 F C -1.903 173.722 175.800 -0.291 0.000 1.378 196 F CA -2.069 55.626 58.000 -0.508 0.000 1.134 196 F CB 1.331 39.972 39.000 -0.597 0.000 1.229 196 F HN -0.010 nan 8.300 nan 0.000 0.537 197 P HA -0.112 nan 4.420 nan 0.000 0.226 197 P C 1.279 178.583 177.300 0.006 0.000 1.153 197 P CA 1.063 64.136 63.100 -0.045 0.000 0.777 197 P CB 0.241 31.901 31.700 -0.066 0.000 0.794 198 S N -1.262 114.453 115.700 0.026 0.000 2.605 198 S HA 0.329 4.800 4.470 0.000 0.000 0.217 198 S C 1.075 175.817 174.600 0.236 0.000 0.958 198 S CA -0.317 57.957 58.200 0.123 0.000 0.919 198 S CB -0.847 62.456 63.200 0.172 0.000 0.780 198 S HN 0.192 nan 8.310 nan 0.000 0.507 199 A N 2.083 125.046 122.820 0.237 0.000 2.567 199 A HA 0.279 4.599 4.320 0.000 0.000 0.240 199 A C 1.361 179.043 177.584 0.163 0.000 1.053 199 A CA -0.095 52.143 52.037 0.335 0.000 0.755 199 A CB 0.027 19.186 19.000 0.264 0.000 0.978 199 A HN 0.619 nan 8.150 nan 0.000 0.507 200 R N 1.282 121.846 120.500 0.107 0.000 2.123 200 R HA 0.115 4.455 4.340 0.000 0.000 0.209 200 R C -0.823 175.297 176.300 -0.300 0.000 1.078 200 R CA 0.758 56.775 56.100 -0.138 0.000 1.028 200 R CB 0.193 30.380 30.300 -0.188 0.000 0.939 200 R HN 0.703 nan 8.270 nan 0.000 0.463 201 Y N -0.221 120.130 120.300 0.086 0.000 2.406 201 Y HA 0.427 4.977 4.550 0.001 0.000 0.340 201 Y C -0.927 175.037 175.900 0.108 0.000 0.975 201 Y CA -0.992 57.149 58.100 0.067 0.000 1.056 201 Y CB 2.561 40.980 38.460 -0.069 0.000 1.210 201 Y HN -0.289 nan 8.280 nan 0.000 0.448 202 V N 4.578 124.685 119.914 0.321 0.000 2.443 202 V HA 0.453 4.573 4.120 0.000 0.000 0.293 202 V C -0.802 175.449 176.094 0.261 0.000 1.021 202 V CA -0.903 61.541 62.300 0.240 0.000 0.848 202 V CB 1.597 33.529 31.823 0.181 0.000 0.998 202 V HN 0.513 nan 8.190 nan 0.000 0.424 203 V N 8.241 128.309 119.914 0.256 0.000 2.370 203 V HA 0.454 4.574 4.120 0.000 0.000 0.279 203 V C -1.915 174.348 176.094 0.283 0.000 1.029 203 V CA -1.518 60.957 62.300 0.292 0.000 0.870 203 V CB 1.849 33.832 31.823 0.266 0.000 0.984 203 V HN 0.696 nan 8.190 nan 0.000 0.451 204 P HA 0.249 nan 4.420 nan 0.000 0.281 204 P C 0.858 178.203 177.300 0.075 0.000 1.281 204 P CA -0.275 62.886 63.100 0.103 0.000 0.811 204 P CB 1.611 33.376 31.700 0.108 0.000 1.154 205 G N -0.609 108.148 108.800 -0.071 0.000 2.443 205 G HA2 -0.063 3.897 3.960 0.000 0.000 0.219 205 G HA3 -0.063 3.897 3.960 0.000 0.000 0.219 205 G C 0.481 175.031 174.900 -0.584 0.000 1.131 205 G CA 0.685 45.624 45.100 -0.269 0.000 0.775 205 G HN 0.610 nan 8.290 nan 0.000 0.547 206 H N -1.107 117.984 119.070 0.035 0.000 2.894 206 H HA 0.512 5.068 4.556 -0.000 0.000 0.367 206 H C 0.480 175.827 175.328 0.031 0.000 1.144 206 H CA -0.179 55.884 56.048 0.025 0.000 1.180 206 H CB 1.636 31.402 29.762 0.006 0.000 1.758 206 H HN 0.508 nan 8.280 nan 0.000 0.541 207 G N 2.206 111.077 108.800 0.119 0.000 2.592 207 G HA2 -0.180 3.780 3.960 0.000 0.000 0.684 207 G HA3 -0.180 3.780 3.960 0.000 0.000 0.684 207 G C -1.117 173.802 174.900 0.032 0.000 1.291 207 G CA -0.934 44.208 45.100 0.069 0.000 0.891 207 G HN 0.548 nan 8.290 nan 0.000 0.544 208 D N 0.266 120.654 120.400 -0.020 0.000 2.399 208 D HA 0.469 5.109 4.640 0.000 0.000 0.241 208 D C 0.822 177.081 176.300 -0.069 0.000 1.133 208 D CA 0.687 54.615 54.000 -0.121 0.000 0.890 208 D CB 0.365 41.047 40.800 -0.198 0.000 1.201 208 D HN 0.570 nan 8.370 nan 0.000 0.432 209 Y N -0.692 119.620 120.300 0.020 0.000 2.326 209 Y HA 0.623 5.173 4.550 0.000 0.000 0.324 209 Y C 0.769 176.719 175.900 0.083 0.000 1.291 209 Y CA -0.852 57.279 58.100 0.051 0.000 1.348 209 Y CB 0.691 39.163 38.460 0.020 0.000 1.294 209 Y HN 0.360 nan 8.280 nan 0.000 0.525 210 G N -0.466 108.534 108.800 0.334 0.000 3.000 210 G HA2 0.540 4.501 3.960 0.000 0.000 0.170 210 G HA3 0.540 4.501 3.960 0.000 0.000 0.170 210 G C -0.656 174.413 174.900 0.283 0.000 1.160 210 G CA -0.415 44.830 45.100 0.241 0.000 0.945 210 G HN 1.048 nan 8.290 nan 0.000 0.593 211 G N -1.475 107.418 108.800 0.155 0.000 3.075 211 G HA2 0.471 4.431 3.960 0.000 0.000 0.253 211 G HA3 0.471 4.431 3.960 0.000 0.000 0.253 211 G C 1.224 176.185 174.900 0.103 0.000 1.353 211 G CA 1.129 46.298 45.100 0.114 0.000 1.051 211 G HN 1.224 nan 8.290 nan 0.000 0.553 212 T N -1.162 113.441 114.554 0.081 0.000 2.996 212 T HA -0.131 4.219 4.350 0.000 0.000 0.271 212 T C 1.738 176.478 174.700 0.066 0.000 1.126 212 T CA 1.853 63.999 62.100 0.076 0.000 1.103 212 T CB -0.179 68.725 68.868 0.060 0.000 0.870 212 T HN 0.614 nan 8.240 nan 0.000 0.528 213 E N 1.475 121.709 120.200 0.057 0.000 2.268 213 E HA -0.107 4.243 4.350 0.000 0.000 0.195 213 E C 1.827 178.475 176.600 0.080 0.000 0.995 213 E CA 0.620 57.050 56.400 0.050 0.000 0.836 213 E CB -0.686 29.026 29.700 0.021 0.000 0.763 213 E HN 0.450 nan 8.360 nan 0.000 0.491 214 L N 0.992 122.271 121.223 0.094 0.000 2.191 214 L HA -0.078 4.262 4.340 0.000 0.000 0.212 214 L C 2.505 179.460 176.870 0.142 0.000 1.103 214 L CA 1.175 56.099 54.840 0.140 0.000 0.769 214 L CB -0.492 41.646 42.059 0.132 0.000 0.908 214 L HN 0.123 nan 8.230 nan 0.000 0.438 215 I N -0.995 119.637 120.570 0.102 0.000 2.202 215 I HA -0.241 3.929 4.170 0.000 0.000 0.242 215 I C 2.542 178.692 176.117 0.055 0.000 1.091 215 I CA 1.111 62.459 61.300 0.080 0.000 1.368 215 I CB -0.199 37.843 38.000 0.071 0.000 1.058 215 I HN 0.229 nan 8.210 nan 0.000 0.410 216 E N 0.678 120.913 120.200 0.059 0.000 2.072 216 E HA -0.292 4.058 4.350 0.000 0.000 0.191 216 E C 2.115 178.742 176.600 0.045 0.000 0.985 216 E CA 1.588 58.010 56.400 0.037 0.000 0.801 216 E CB -0.281 29.442 29.700 0.038 0.000 0.750 216 E HN 0.498 nan 8.360 nan 0.000 0.452 217 H N -0.360 118.700 119.070 -0.017 0.000 2.319 217 H HA -0.102 4.454 4.556 0.000 0.000 0.297 217 H C 1.801 177.098 175.328 -0.052 0.000 1.097 217 H CA 2.696 58.729 56.048 -0.026 0.000 1.285 217 H CB -0.586 29.169 29.762 -0.011 0.000 1.368 217 H HN 0.195 nan 8.280 nan 0.000 0.495 218 T N 0.429 114.898 114.554 -0.140 0.000 2.788 218 T HA -0.134 4.216 4.350 0.000 0.000 0.268 218 T C 1.952 176.472 174.700 -0.299 0.000 1.044 218 T CA 1.471 63.419 62.100 -0.254 0.000 1.139 218 T CB -0.170 68.652 68.868 -0.076 0.000 0.867 218 T HN 0.351 nan 8.240 nan 0.000 0.454 219 K N 0.793 121.083 120.400 -0.183 0.000 2.097 219 K HA -0.134 4.186 4.320 0.000 0.000 0.206 219 K C 2.396 178.885 176.600 -0.185 0.000 1.049 219 K CA 1.250 57.429 56.287 -0.179 0.000 0.933 219 K CB -0.036 32.413 32.500 -0.085 0.000 0.717 219 K HN 0.401 nan 8.250 nan 0.000 0.442 220 Q N 0.211 119.913 119.800 -0.163 0.000 2.079 220 Q HA -0.093 4.247 4.340 0.000 0.000 0.200 220 Q C 2.137 178.028 176.000 -0.182 0.000 0.974 220 Q CA 1.342 57.063 55.803 -0.137 0.000 0.840 220 Q CB 0.003 28.689 28.738 -0.087 0.000 0.898 220 Q HN 0.359 nan 8.270 nan 0.000 0.430 221 I N -0.085 120.314 120.570 -0.285 0.000 2.179 221 I HA -0.258 3.912 4.170 0.000 0.000 0.242 221 I C 2.118 178.089 176.117 -0.243 0.000 1.088 221 I CA 0.889 62.023 61.300 -0.277 0.000 1.357 221 I CB -0.155 37.617 38.000 -0.380 0.000 1.051 221 I HN 0.055 nan 8.210 nan 0.000 0.409 222 V N 0.914 120.604 119.914 -0.374 0.000 2.427 222 V HA -0.276 3.845 4.120 0.000 0.000 0.248 222 V C 1.909 177.917 176.094 -0.143 0.000 1.051 222 V CA 2.180 64.245 62.300 -0.391 0.000 1.048 222 V CB -0.941 30.454 31.823 -0.714 0.000 0.666 222 V HN 0.467 nan 8.190 nan 0.000 0.456 223 N N -0.426 118.192 118.700 -0.136 0.000 2.142 223 N HA -0.186 4.554 4.740 0.000 0.000 0.186 223 N C 1.958 177.439 175.510 -0.048 0.000 1.023 223 N CA 1.051 54.059 53.050 -0.071 0.000 0.852 223 N CB -0.115 38.330 38.487 -0.071 0.000 0.998 223 N HN 0.547 nan 8.380 nan 0.000 0.424 224 Q N -0.227 119.538 119.800 -0.058 0.000 2.135 224 Q HA -0.227 4.113 4.340 0.000 0.000 0.204 224 Q C 1.661 177.635 176.000 -0.043 0.000 0.981 224 Q CA 1.415 57.189 55.803 -0.049 0.000 0.856 224 Q CB -0.202 28.505 28.738 -0.051 0.000 0.902 224 Q HN 0.524 nan 8.270 nan 0.000 0.425 225 Y N 1.130 121.364 120.300 -0.110 0.000 2.145 225 Y HA -0.220 4.331 4.550 0.000 0.000 0.286 225 Y C 1.839 177.703 175.900 -0.061 0.000 1.145 225 Y CA 1.456 59.503 58.100 -0.088 0.000 1.148 225 Y CB -0.157 38.235 38.460 -0.113 0.000 0.981 225 Y HN 0.016 nan 8.280 nan 0.000 0.507 226 I N 0.176 120.714 120.570 -0.053 0.000 2.335 226 I HA -0.286 3.884 4.170 0.000 0.000 0.251 226 I C 2.511 178.531 176.117 -0.161 0.000 1.129 226 I CA 1.675 62.920 61.300 -0.091 0.000 1.402 226 I CB -0.403 37.608 38.000 0.018 0.000 1.069 226 I HN 0.412 nan 8.210 nan 0.000 0.424 227 E N 0.772 120.889 120.200 -0.138 0.000 2.033 227 E HA -0.180 4.170 4.350 0.000 0.000 0.189 227 E C 2.241 178.752 176.600 -0.148 0.000 0.979 227 E CA 1.501 57.833 56.400 -0.115 0.000 0.802 227 E CB 0.041 29.693 29.700 -0.079 0.000 0.763 227 E HN 0.443 nan 8.360 nan 0.000 0.449 228 S N -0.062 115.529 115.700 -0.181 0.000 2.528 228 S HA -0.114 4.356 4.470 0.000 0.000 0.244 228 S C 1.492 175.959 174.600 -0.221 0.000 0.982 228 S CA 1.457 59.552 58.200 -0.175 0.000 0.953 228 S CB -0.500 62.604 63.200 -0.160 0.000 0.754 228 S HN 0.258 nan 8.310 nan 0.000 0.529 229 T N -3.141 111.235 114.554 -0.297 0.000 3.296 229 T HA 0.526 4.876 4.350 0.000 0.000 0.285 229 T C 0.575 175.181 174.700 -0.157 0.000 1.014 229 T CA -0.168 61.776 62.100 -0.261 0.000 0.920 229 T CB 0.376 68.991 68.868 -0.421 0.000 1.143 229 T HN 0.222 nan 8.240 nan 0.000 0.522 230 S N -0.412 115.216 115.700 -0.121 0.000 2.684 230 S HA 0.388 4.858 4.470 0.000 0.000 0.268 230 S C 1.340 175.907 174.600 -0.055 0.000 1.075 230 S CA 0.006 58.161 58.200 -0.075 0.000 1.184 230 S CB 0.447 63.607 63.200 -0.068 0.000 1.129 230 S HN 0.935 nan 8.310 nan 0.000 0.630 231 K N 0.000 120.364 120.400 -0.059 0.000 2.780 231 K HA 0.000 4.320 4.320 0.000 0.000 0.191 231 K CA 0.000 56.261 56.287 -0.043 0.000 0.838 231 K CB 0.000 nan 32.500 nan 0.000 1.064 231 K HN 0.000 nan 8.250 nan 0.000 0.543