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 3he1_1_F DATA FIRST_RESID 4 DATA SEQUENCE PAYXSITGTK QGLITAGAFT EDSVGNTYQE GHEDQVXVQG FNHEVIIXXX DATA SEQUENCE XXXXXXXGQR VHKPVVITKV FDKASPLLLA ALTSGERLTK VEIQWYRTSA DATA SEQUENCE AGTQEHYYTT VLEDAIIVDI KDYXXXXXXX XXXXXTHLED VHFTYRKITW DATA SEQUENCE THEVSGTSGS DDWR 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 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.185 177.300 -0.192 0.000 1.155 4 P CA 0.000 63.013 63.100 -0.145 0.000 0.800 4 P CB 0.000 31.530 31.700 -0.283 0.000 0.726 5 A N -0.904 121.581 122.820 -0.558 0.000 2.589 5 A HA 0.748 5.068 4.320 -0.000 0.000 0.296 5 A C -1.937 175.082 177.584 -0.941 0.000 1.062 5 A CA -0.626 51.061 52.037 -0.584 0.000 0.686 5 A CB 1.086 19.665 19.000 -0.701 0.000 1.282 5 A HN 0.442 nan 8.150 nan 0.000 0.404 9 I N 2.085 122.652 120.570 -0.005 0.000 2.468 9 I HA 0.383 4.553 4.170 -0.000 0.000 0.284 9 I C -0.590 175.535 176.117 0.013 0.000 1.038 9 I CA -0.398 60.901 61.300 -0.001 0.000 1.083 9 I CB 2.354 40.388 38.000 0.057 0.000 1.223 9 I HN 0.706 nan 8.210 nan 0.000 0.443 10 T N 4.549 119.101 114.554 -0.003 0.000 2.744 10 T HA 0.528 4.878 4.350 -0.000 0.000 0.291 10 T C 0.405 175.112 174.700 0.010 0.000 0.957 10 T CA -0.545 61.557 62.100 0.003 0.000 1.002 10 T CB 1.406 70.270 68.868 -0.007 0.000 0.919 10 T HN 0.725 nan 8.240 nan 0.000 0.468 11 G N 1.127 109.938 108.800 0.018 0.000 2.461 11 G HA2 0.448 4.408 3.960 -0.000 0.000 0.329 11 G HA3 0.448 4.408 3.960 -0.000 0.000 0.329 11 G C 1.129 176.036 174.900 0.011 0.000 1.170 11 G CA -0.570 44.543 45.100 0.021 0.000 0.935 11 G HN 0.688 nan 8.290 nan 0.000 0.492 12 T N -1.864 112.696 114.554 0.010 0.000 2.915 12 T HA -0.048 4.301 4.350 -0.000 0.000 0.269 12 T C 1.793 176.495 174.700 0.004 0.000 1.071 12 T CA 1.432 63.535 62.100 0.004 0.000 1.132 12 T CB 0.043 68.913 68.868 0.002 0.000 0.878 12 T HN 0.458 nan 8.240 nan 0.000 0.479 13 K N 0.773 121.176 120.400 0.005 0.000 2.172 13 K HA 0.116 4.435 4.320 -0.000 0.000 0.203 13 K C 2.264 178.867 176.600 0.004 0.000 1.040 13 K CA 0.382 56.671 56.287 0.003 0.000 0.974 13 K CB 0.132 32.633 32.500 0.002 0.000 0.857 13 K HN 0.352 nan 8.250 nan 0.000 0.464 14 Q N 0.342 120.146 119.800 0.007 0.000 2.403 14 Q HA 0.141 4.481 4.340 -0.000 0.000 0.203 14 Q C 0.763 176.769 176.000 0.009 0.000 0.932 14 Q CA 0.287 56.095 55.803 0.008 0.000 0.945 14 Q CB 0.717 29.461 28.738 0.010 0.000 1.045 14 Q HN 0.523 nan 8.270 nan 0.000 0.511 15 G N 1.944 110.749 108.800 0.009 0.000 2.552 15 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.265 15 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.265 15 G C -0.408 174.499 174.900 0.012 0.000 1.234 15 G CA -0.275 44.830 45.100 0.008 0.000 0.944 15 G HN 0.288 nan 8.290 nan 0.000 0.568 16 L N 2.046 123.276 121.223 0.012 0.000 2.574 16 L HA 0.385 4.725 4.340 -0.000 0.000 0.281 16 L C 1.836 178.720 176.870 0.023 0.000 1.212 16 L CA 0.617 55.466 54.840 0.016 0.000 1.082 16 L CB -0.765 41.303 42.059 0.015 0.000 1.362 16 L HN 0.475 nan 8.230 nan 0.000 0.451 17 I N 1.655 122.242 120.570 0.028 0.000 2.335 17 I HA -0.259 3.911 4.170 -0.000 0.000 0.251 17 I C 1.688 177.830 176.117 0.042 0.000 1.129 17 I CA 1.722 63.042 61.300 0.035 0.000 1.402 17 I CB -0.395 37.632 38.000 0.045 0.000 1.069 17 I HN 0.760 nan 8.210 nan 0.000 0.424 18 T N -1.160 113.422 114.554 0.047 0.000 3.188 18 T HA 0.450 4.799 4.350 -0.000 0.000 0.250 18 T C 0.740 175.477 174.700 0.063 0.000 1.077 18 T CA -0.162 61.974 62.100 0.060 0.000 0.967 18 T CB -0.379 68.526 68.868 0.061 0.000 1.006 18 T HN 0.223 nan 8.240 nan 0.000 0.552 19 A N 0.977 123.825 122.820 0.047 0.000 2.546 19 A HA 0.506 4.825 4.320 -0.000 0.000 0.243 19 A C 1.726 179.341 177.584 0.052 0.000 1.063 19 A CA 0.215 52.278 52.037 0.044 0.000 0.757 19 A CB -1.078 17.939 19.000 0.028 0.000 0.991 19 A HN 1.410 nan 8.150 nan 0.000 0.503 20 G N 0.899 109.734 108.800 0.059 0.000 2.203 20 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.263 20 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.263 20 G C 0.870 175.821 174.900 0.085 0.000 1.012 20 G CA 0.930 46.065 45.100 0.059 0.000 0.749 20 G HN 2.066 nan 8.290 nan 0.000 0.512 21 A N -1.176 121.720 122.820 0.126 0.000 2.238 21 A HA 0.618 4.938 4.320 -0.000 0.000 0.210 21 A C 0.717 178.476 177.584 0.291 0.000 1.179 21 A CA 0.754 52.888 52.037 0.163 0.000 0.827 21 A CB 0.181 19.265 19.000 0.139 0.000 0.856 21 A HN 0.989 nan 8.150 nan 0.000 0.488 22 F N 1.807 121.823 119.950 0.111 0.000 2.449 22 F HA 0.402 4.928 4.527 -0.000 0.000 0.329 22 F C 0.313 176.270 175.800 0.261 0.000 1.245 22 F CA -0.326 57.773 58.000 0.166 0.000 1.193 22 F CB 0.566 39.657 39.000 0.152 0.000 1.425 22 F HN 0.105 nan 8.300 nan 0.000 0.544 23 T N -1.946 112.639 114.554 0.052 0.000 2.838 23 T HA 0.367 4.716 4.350 -0.000 0.000 0.292 23 T C 0.932 175.476 174.700 -0.260 0.000 1.113 23 T CA -0.675 61.371 62.100 -0.091 0.000 1.008 23 T CB 1.732 70.535 68.868 -0.108 0.000 1.259 23 T HN 0.244 nan 8.240 nan 0.000 0.520 24 E N 0.328 120.163 120.200 -0.609 0.000 2.058 24 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 24 E C 1.326 177.824 176.600 -0.171 0.000 0.997 24 E CA 1.672 57.844 56.400 -0.380 0.000 0.801 24 E CB -0.150 29.296 29.700 -0.424 0.000 0.746 24 E HN 0.601 nan 8.360 nan 0.000 0.450 25 D N -0.107 120.204 120.400 -0.149 0.000 2.123 25 D HA -0.133 4.507 4.640 -0.000 0.000 0.196 25 D C 2.020 178.304 176.300 -0.027 0.000 0.992 25 D CA 1.010 54.967 54.000 -0.072 0.000 0.833 25 D CB -0.322 40.442 40.800 -0.060 0.000 0.954 25 D HN -0.020 nan 8.370 nan 0.000 0.455 26 S N -0.519 115.172 115.700 -0.015 0.000 2.345 26 S HA -0.079 4.390 4.470 -0.000 0.000 0.219 26 S C 1.666 176.305 174.600 0.065 0.000 1.031 26 S CA 1.385 59.610 58.200 0.042 0.000 0.984 26 S CB 0.128 63.376 63.200 0.080 0.000 0.874 26 S HN 0.153 nan 8.310 nan 0.000 0.451 27 V N -1.790 118.150 119.914 0.044 0.000 3.253 27 V HA 0.643 4.763 4.120 -0.000 0.000 0.320 27 V C 1.095 177.208 176.094 0.032 0.000 1.442 27 V CA 0.170 62.510 62.300 0.067 0.000 1.097 27 V CB -0.717 31.173 31.823 0.113 0.000 1.008 27 V HN 0.600 nan 8.190 nan 0.000 0.463 28 G N 2.224 111.027 108.800 0.004 0.000 2.611 28 G HA2 -0.485 3.475 3.960 -0.000 0.000 0.301 28 G HA3 -0.485 3.475 3.960 -0.000 0.000 0.301 28 G C 0.811 175.718 174.900 0.011 0.000 1.233 28 G CA 1.010 46.110 45.100 -0.000 0.000 0.993 28 G HN 0.641 nan 8.290 nan 0.000 0.553 29 N N 0.474 119.183 118.700 0.015 0.000 2.364 29 N HA -0.037 4.702 4.740 -0.000 0.000 0.183 29 N C 2.276 177.803 175.510 0.030 0.000 1.022 29 N CA 2.100 55.164 53.050 0.023 0.000 0.883 29 N CB -0.519 37.975 38.487 0.012 0.000 0.965 29 N HN 0.532 nan 8.380 nan 0.000 0.438 30 T N -0.280 114.290 114.554 0.027 0.000 2.962 30 T HA -0.145 4.205 4.350 -0.000 0.000 0.270 30 T C 0.368 175.042 174.700 -0.043 0.000 1.088 30 T CA 0.197 62.318 62.100 0.036 0.000 1.127 30 T CB -0.475 68.445 68.868 0.087 0.000 0.883 30 T HN 0.333 nan 8.240 nan 0.000 0.493 31 Y N 2.732 122.878 120.300 -0.257 0.000 2.903 31 Y HA 0.045 4.595 4.550 -0.000 0.000 0.338 31 Y C 0.311 176.010 175.900 -0.334 0.000 1.265 31 Y CA -0.148 57.657 58.100 -0.492 0.000 1.532 31 Y CB 0.181 38.443 38.460 -0.330 0.000 1.293 31 Y HN 0.081 nan 8.280 nan 0.000 0.609 32 Q N 5.372 124.384 119.800 -1.314 0.000 2.296 32 Q HA 0.173 4.513 4.340 -0.000 0.000 0.254 32 Q C -1.183 174.283 176.000 -0.889 0.000 0.936 32 Q CA -0.834 54.463 55.803 -0.843 0.000 0.834 32 Q CB 1.316 30.003 28.738 -0.085 0.000 1.340 32 Q HN 0.863 nan 8.270 nan 0.000 0.428 33 E N 1.341 121.007 120.200 -0.889 0.000 2.442 33 E HA 0.320 4.670 4.350 -0.000 0.000 0.260 33 E C 0.619 177.075 176.600 -0.240 0.000 1.148 33 E CA 0.637 56.811 56.400 -0.376 0.000 0.976 33 E CB 0.484 30.111 29.700 -0.122 0.000 0.967 33 E HN 0.835 nan 8.360 nan 0.000 0.454 34 G N 1.243 109.909 108.800 -0.224 0.000 2.218 34 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.216 34 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.216 34 G C 0.258 174.664 174.900 -0.824 0.000 0.994 34 G CA 0.172 44.984 45.100 -0.480 0.000 0.637 34 G HN 0.677 nan 8.290 nan 0.000 0.505 35 H N -0.046 118.926 119.070 -0.164 0.000 2.907 35 H HA 0.296 4.852 4.556 -0.000 0.000 0.233 35 H C 1.399 176.733 175.328 0.010 0.000 1.285 35 H CA 0.187 56.076 56.048 -0.266 0.000 0.981 35 H CB 0.631 29.813 29.762 -0.966 0.000 2.255 35 H HN 0.366 nan 8.280 nan 0.000 0.601 36 E N 0.792 121.070 120.200 0.130 0.000 2.086 36 E HA -0.145 4.205 4.350 -0.000 0.000 0.200 36 E C 0.754 177.454 176.600 0.166 0.000 1.012 36 E CA 1.389 57.899 56.400 0.183 0.000 0.812 36 E CB 0.181 29.947 29.700 0.109 0.000 0.743 36 E HN 0.330 nan 8.360 nan 0.000 0.453 37 D N 0.148 120.609 120.400 0.102 0.000 2.395 37 D HA 0.060 4.699 4.640 -0.000 0.000 0.226 37 D C -0.433 175.916 176.300 0.082 0.000 1.146 37 D CA 0.205 54.255 54.000 0.083 0.000 0.830 37 D CB 0.146 40.974 40.800 0.048 0.000 0.958 37 D HN 0.237 nan 8.370 nan 0.000 0.501 38 Q N 0.271 120.135 119.800 0.107 0.000 2.356 38 Q HA 0.420 4.760 4.340 -0.000 0.000 0.270 38 Q C 0.103 176.166 176.000 0.106 0.000 1.058 38 Q CA -0.864 54.987 55.803 0.081 0.000 0.802 38 Q CB 2.977 31.748 28.738 0.055 0.000 1.303 38 Q HN -0.045 nan 8.270 nan 0.000 0.444 42 Q N 2.323 122.055 119.800 -0.113 0.000 2.135 42 Q HA 0.443 4.782 4.340 -0.000 0.000 0.231 42 Q C 0.492 176.502 176.000 0.017 0.000 0.817 42 Q CA 0.433 56.195 55.803 -0.068 0.000 1.073 42 Q CB 2.314 31.017 28.738 -0.060 0.000 1.176 42 Q HN 0.984 nan 8.270 nan 0.000 0.478 43 G N 0.728 109.560 108.800 0.052 0.000 2.761 43 G HA2 0.516 4.476 3.960 -0.000 0.000 0.296 43 G HA3 0.516 4.476 3.960 -0.000 0.000 0.296 43 G C -2.095 172.929 174.900 0.205 0.000 1.416 43 G CA -0.410 44.764 45.100 0.123 0.000 1.105 43 G HN 0.043 nan 8.290 nan 0.000 0.565 44 F N 1.818 121.820 119.950 0.087 0.000 2.591 44 F HA 0.700 5.227 4.527 -0.000 0.000 0.309 44 F C -1.244 174.660 175.800 0.174 0.000 1.098 44 F CA -0.927 57.156 58.000 0.138 0.000 0.937 44 F CB 2.229 41.355 39.000 0.210 0.000 1.250 44 F HN 0.407 nan 8.300 nan 0.000 0.447 45 N N 4.320 122.606 118.700 -0.689 0.000 2.425 45 N HA 0.234 4.974 4.740 -0.000 0.000 0.289 45 N C -2.097 173.064 175.510 -0.581 0.000 1.074 45 N CA -0.593 52.185 53.050 -0.453 0.000 0.905 45 N CB 2.189 40.564 38.487 -0.188 0.000 1.586 45 N HN 0.810 nan 8.380 nan 0.000 0.490 46 H N 1.242 120.084 119.070 -0.380 0.000 3.042 46 H HA 0.310 4.866 4.556 -0.000 0.000 0.346 46 H C -1.721 173.647 175.328 0.066 0.000 1.294 46 H CA -0.478 55.516 56.048 -0.090 0.000 1.141 46 H CB 2.675 32.517 29.762 0.135 0.000 1.872 46 H HN 0.765 nan 8.280 nan 0.000 0.541 47 E N 2.308 122.062 120.200 -0.743 0.000 2.388 47 E HA 0.469 4.819 4.350 -0.000 0.000 0.282 47 E C -2.144 174.137 176.600 -0.532 0.000 1.026 47 E CA -0.873 55.216 56.400 -0.519 0.000 0.820 47 E CB 1.945 31.511 29.700 -0.224 0.000 1.226 47 E HN 0.261 nan 8.360 nan 0.000 0.432 48 V N 3.399 123.078 119.914 -0.391 0.000 2.769 48 V HA 0.727 4.846 4.120 -0.000 0.000 0.312 48 V C -0.408 175.550 176.094 -0.226 0.000 1.061 48 V CA -0.799 61.295 62.300 -0.342 0.000 0.931 48 V CB 1.730 33.340 31.823 -0.355 0.000 1.010 48 V HN 0.824 nan 8.190 nan 0.000 0.433 49 I N 3.436 123.892 120.570 -0.189 0.000 2.722 49 I HA 0.524 4.694 4.170 -0.000 0.000 0.292 49 I C -1.126 174.935 176.117 -0.094 0.000 1.267 49 I CA -0.388 60.836 61.300 -0.126 0.000 1.036 49 I CB 1.599 39.536 38.000 -0.105 0.000 1.281 49 I HN 0.536 nan 8.210 nan 0.000 0.423 62 Q N 0.517 120.322 119.800 0.008 0.000 2.195 62 Q HA 0.471 4.811 4.340 -0.000 0.000 0.250 62 Q C 0.255 176.260 176.000 0.008 0.000 0.988 62 Q CA -1.044 54.767 55.803 0.014 0.000 0.911 62 Q CB 2.065 30.818 28.738 0.025 0.000 1.258 62 Q HN 0.745 nan 8.270 nan 0.000 0.475 63 R N 0.216 120.726 120.500 0.018 0.000 2.543 63 R HA 0.232 4.572 4.340 -0.000 0.000 0.277 63 R C -0.613 175.691 176.300 0.007 0.000 1.074 63 R CA -0.186 55.916 56.100 0.003 0.000 1.076 63 R CB -0.389 29.921 30.300 0.016 0.000 0.993 63 R HN 0.346 nan 8.270 nan 0.000 0.459 64 V N 0.359 120.242 119.914 -0.052 0.000 2.581 64 V HA 0.526 4.645 4.120 -0.000 0.000 0.303 64 V C 0.065 176.034 176.094 -0.209 0.000 1.041 64 V CA -0.905 61.330 62.300 -0.110 0.000 0.907 64 V CB 1.561 33.322 31.823 -0.104 0.000 0.994 64 V HN 0.808 nan 8.190 nan 0.000 0.442 65 H N 1.854 120.510 119.070 -0.691 0.000 2.496 65 H HA 0.615 5.171 4.556 -0.000 0.000 0.342 65 H C -0.805 174.048 175.328 -0.791 0.000 1.170 65 H CA -0.783 54.775 56.048 -0.817 0.000 1.274 65 H CB 2.140 31.140 29.762 -1.270 0.000 1.538 65 H HN 0.519 nan 8.280 nan 0.000 0.542 66 K N 1.572 121.839 120.400 -0.221 0.000 2.281 66 K HA 0.358 4.678 4.320 -0.000 0.000 0.242 66 K C -2.579 174.327 176.600 0.510 0.000 0.971 66 K CA -2.500 53.838 56.287 0.086 0.000 0.834 66 K CB 1.198 33.715 32.500 0.028 0.000 1.181 66 K HN 0.315 nan 8.250 nan 0.000 0.435 67 P HA 0.042 nan 4.420 nan 0.000 0.269 67 P C -0.692 176.947 177.300 0.565 0.000 1.209 67 P CA -0.406 63.070 63.100 0.626 0.000 0.776 67 P CB 0.511 32.466 31.700 0.424 0.000 0.876 68 V N 4.004 124.256 119.914 0.563 0.000 2.488 68 V HA 0.111 4.231 4.120 -0.000 0.000 0.277 68 V C 0.280 176.486 176.094 0.186 0.000 1.046 68 V CA -0.075 62.411 62.300 0.310 0.000 0.986 68 V CB 1.124 33.108 31.823 0.268 0.000 0.989 68 V HN 0.215 nan 8.190 nan 0.000 0.475 69 V N 7.047 126.883 119.914 -0.130 0.000 2.435 69 V HA 0.596 4.716 4.120 -0.000 0.000 0.290 69 V C -0.276 175.765 176.094 -0.088 0.000 1.030 69 V CA -0.579 61.594 62.300 -0.212 0.000 0.881 69 V CB 1.520 33.078 31.823 -0.443 0.000 0.983 69 V HN 0.812 nan 8.190 nan 0.000 0.445 70 I N 1.600 122.232 120.570 0.102 0.000 2.647 70 I HA 0.797 4.967 4.170 -0.000 0.000 0.295 70 I C -0.283 175.925 176.117 0.152 0.000 1.078 70 I CA -0.330 61.081 61.300 0.184 0.000 1.048 70 I CB 2.436 40.612 38.000 0.294 0.000 1.239 70 I HN 0.422 nan 8.210 nan 0.000 0.421 71 T N 5.384 120.018 114.554 0.134 0.000 2.770 71 T HA 0.610 4.959 4.350 -0.000 0.000 0.283 71 T C -0.358 174.394 174.700 0.086 0.000 0.988 71 T CA -0.757 61.423 62.100 0.134 0.000 0.957 71 T CB 0.911 69.868 68.868 0.148 0.000 0.930 71 T HN 0.812 nan 8.240 nan 0.000 0.443 72 K N 0.897 121.351 120.400 0.091 0.000 2.331 72 K HA 0.861 5.181 4.320 -0.000 0.000 0.238 72 K C -0.253 176.395 176.600 0.081 0.000 1.058 72 K CA -1.084 55.244 56.287 0.068 0.000 0.871 72 K CB 0.891 33.440 32.500 0.083 0.000 1.292 72 K HN 0.332 nan 8.250 nan 0.000 0.470 73 V N -2.108 117.866 119.914 0.100 0.000 3.234 73 V HA 0.448 4.568 4.120 -0.000 0.000 0.317 73 V C -0.212 176.060 176.094 0.297 0.000 1.081 73 V CA -1.071 61.310 62.300 0.134 0.000 1.037 73 V CB 0.044 31.922 31.823 0.091 0.000 1.148 73 V HN 0.525 nan 8.190 nan 0.000 0.453 74 F N 2.824 122.800 119.950 0.043 0.000 2.538 74 F HA 0.516 5.043 4.527 -0.000 0.000 0.371 74 F C 0.435 176.277 175.800 0.069 0.000 1.087 74 F CA -0.244 57.787 58.000 0.052 0.000 1.250 74 F CB -0.147 38.892 39.000 0.065 0.000 1.110 74 F HN 1.042 nan 8.300 nan 0.000 0.570 75 D N 0.199 120.707 120.400 0.181 0.000 2.779 75 D HA 0.158 4.798 4.640 -0.000 0.000 0.331 75 D C 0.438 176.782 176.300 0.072 0.000 1.331 75 D CA -0.796 53.287 54.000 0.138 0.000 0.866 75 D CB 0.579 41.479 40.800 0.167 0.000 1.409 75 D HN 0.259 nan 8.370 nan 0.000 0.486 76 K N -0.485 119.959 120.400 0.074 0.000 2.160 76 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 76 K C 1.645 178.262 176.600 0.029 0.000 1.047 76 K CA 1.626 57.940 56.287 0.044 0.000 0.930 76 K CB -0.470 32.060 32.500 0.049 0.000 0.720 76 K HN 0.439 nan 8.250 nan 0.000 0.450 77 A N 0.281 123.127 122.820 0.044 0.000 2.066 77 A HA -0.038 4.281 4.320 -0.000 0.000 0.218 77 A C 2.059 179.644 177.584 0.002 0.000 1.157 77 A CA 1.309 53.367 52.037 0.034 0.000 0.670 77 A CB -0.279 18.758 19.000 0.060 0.000 0.804 77 A HN 0.328 nan 8.150 nan 0.000 0.453 78 S N 0.678 116.362 115.700 -0.027 0.000 2.365 78 S HA -0.116 4.354 4.470 -0.000 0.000 0.221 78 S C -0.225 174.310 174.600 -0.107 0.000 1.037 78 S CA 1.973 60.115 58.200 -0.096 0.000 1.060 78 S CB -1.142 61.928 63.200 -0.218 0.000 0.974 78 S HN 0.456 nan 8.310 nan 0.000 0.427 79 P HA -0.081 nan 4.420 nan 0.000 0.216 79 P C 1.313 178.582 177.300 -0.052 0.000 1.150 79 P CA 1.002 64.051 63.100 -0.085 0.000 0.843 79 P CB -0.194 31.467 31.700 -0.066 0.000 0.787 80 L N -1.878 119.326 121.223 -0.031 0.000 2.046 80 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 80 L C 2.495 179.359 176.870 -0.010 0.000 1.077 80 L CA 1.274 56.106 54.840 -0.013 0.000 0.747 80 L CB -1.119 40.942 42.059 0.003 0.000 0.896 80 L HN -0.017 nan 8.230 nan 0.000 0.432 81 L N -0.265 120.952 121.223 -0.011 0.000 2.017 81 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 81 L C 2.550 179.394 176.870 -0.043 0.000 1.073 81 L CA 1.302 56.133 54.840 -0.014 0.000 0.745 81 L CB -0.418 41.633 42.059 -0.013 0.000 0.894 81 L HN 0.228 nan 8.230 nan 0.000 0.432 82 L N -0.789 120.397 121.223 -0.061 0.000 2.191 82 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 82 L C 2.683 179.522 176.870 -0.051 0.000 1.103 82 L CA 0.919 55.719 54.840 -0.068 0.000 0.769 82 L CB -0.544 41.464 42.059 -0.085 0.000 0.908 82 L HN 0.245 nan 8.230 nan 0.000 0.438 83 A N -0.203 122.593 122.820 -0.040 0.000 1.854 83 A HA -0.081 4.239 4.320 -0.000 0.000 0.214 83 A C 2.531 180.101 177.584 -0.024 0.000 1.192 83 A CA 1.271 53.290 52.037 -0.029 0.000 0.611 83 A CB -0.832 18.155 19.000 -0.022 0.000 0.832 83 A HN 0.335 nan 8.150 nan 0.000 0.442 84 A N -0.397 122.413 122.820 -0.016 0.000 2.042 84 A HA -0.150 4.169 4.320 -0.000 0.000 0.222 84 A C 2.194 179.766 177.584 -0.021 0.000 1.167 84 A CA 1.776 53.809 52.037 -0.006 0.000 0.649 84 A CB -0.610 18.401 19.000 0.018 0.000 0.809 84 A HN 0.707 nan 8.150 nan 0.000 0.457 85 L N -0.583 120.616 121.223 -0.040 0.000 2.102 85 L HA -0.064 4.275 4.340 -0.000 0.000 0.202 85 L C 2.643 179.485 176.870 -0.046 0.000 1.076 85 L CA 2.051 56.857 54.840 -0.057 0.000 0.761 85 L CB -0.339 41.673 42.059 -0.079 0.000 0.921 85 L HN 0.501 nan 8.230 nan 0.000 0.444 86 T N -3.425 111.104 114.554 -0.041 0.000 3.085 86 T HA -0.037 4.312 4.350 -0.000 0.000 0.263 86 T C 1.769 176.453 174.700 -0.027 0.000 1.127 86 T CA 0.777 62.856 62.100 -0.035 0.000 1.103 86 T CB -0.375 68.474 68.868 -0.033 0.000 0.921 86 T HN 0.538 nan 8.240 nan 0.000 0.510 87 S N 0.762 116.448 115.700 -0.024 0.000 2.470 87 S HA 0.412 4.882 4.470 -0.000 0.000 0.222 87 S C 1.986 176.575 174.600 -0.018 0.000 1.024 87 S CA 0.383 58.572 58.200 -0.019 0.000 0.931 87 S CB -0.661 62.531 63.200 -0.014 0.000 0.791 87 S HN 1.160 nan 8.310 nan 0.000 0.513 88 G N 1.542 110.329 108.800 -0.021 0.000 2.137 88 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.237 88 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.237 88 G C -0.245 174.647 174.900 -0.013 0.000 1.002 88 G CA 0.249 45.336 45.100 -0.021 0.000 0.702 88 G HN 0.765 nan 8.290 nan 0.000 0.515 89 E N 0.241 120.438 120.200 -0.005 0.000 2.376 89 E HA 0.249 4.599 4.350 -0.000 0.000 0.266 89 E C 0.834 177.443 176.600 0.015 0.000 1.009 89 E CA -0.645 55.757 56.400 0.004 0.000 0.902 89 E CB 0.322 30.027 29.700 0.007 0.000 0.972 89 E HN 0.435 nan 8.360 nan 0.000 0.439 90 R N 5.798 126.304 120.500 0.011 0.000 2.296 90 R HA 0.112 4.452 4.340 -0.000 0.000 0.323 90 R C -0.336 175.982 176.300 0.030 0.000 1.067 90 R CA -0.378 55.732 56.100 0.017 0.000 0.946 90 R CB 0.194 30.495 30.300 0.002 0.000 0.991 90 R HN 0.538 nan 8.270 nan 0.000 0.448 91 L N 5.968 127.226 121.223 0.058 0.000 2.515 91 L HA 0.042 4.382 4.340 -0.000 0.000 0.281 91 L C 1.414 178.294 176.870 0.016 0.000 1.131 91 L CA -0.241 54.633 54.840 0.056 0.000 0.905 91 L CB 0.894 43.022 42.059 0.114 0.000 1.246 91 L HN 0.857 nan 8.230 nan 0.000 0.463 92 T N 1.424 115.980 114.554 0.003 0.000 2.737 92 T HA -0.183 4.166 4.350 -0.000 0.000 0.269 92 T C 0.846 175.527 174.700 -0.031 0.000 1.040 92 T CA 1.556 63.649 62.100 -0.011 0.000 1.142 92 T CB -0.043 68.819 68.868 -0.010 0.000 0.861 92 T HN 0.438 nan 8.240 nan 0.000 0.456 93 K N 0.703 121.077 120.400 -0.044 0.000 2.553 93 K HA 0.486 4.806 4.320 -0.000 0.000 0.250 93 K C -2.045 174.486 176.600 -0.115 0.000 0.953 93 K CA -0.426 55.814 56.287 -0.079 0.000 0.800 93 K CB 2.023 34.485 32.500 -0.064 0.000 1.243 93 K HN -0.136 nan 8.250 nan 0.000 0.435 94 V N 3.234 123.028 119.914 -0.199 0.000 2.448 94 V HA 0.439 4.559 4.120 -0.000 0.000 0.295 94 V C -0.709 175.231 176.094 -0.256 0.000 1.025 94 V CA -0.691 61.434 62.300 -0.293 0.000 0.859 94 V CB 1.492 32.947 31.823 -0.613 0.000 0.988 94 V HN 0.839 nan 8.190 nan 0.000 0.431 95 E N 5.102 125.183 120.200 -0.198 0.000 2.265 95 E HA 0.483 4.832 4.350 -0.000 0.000 0.262 95 E C -1.609 174.894 176.600 -0.162 0.000 0.889 95 E CA -0.661 55.644 56.400 -0.158 0.000 0.789 95 E CB 1.507 31.142 29.700 -0.108 0.000 1.221 95 E HN 0.584 nan 8.360 nan 0.000 0.414 96 I N 4.039 124.505 120.570 -0.174 0.000 2.312 96 I HA 0.228 4.398 4.170 -0.000 0.000 0.290 96 I C -0.192 175.792 176.117 -0.222 0.000 1.008 96 I CA -0.533 60.587 61.300 -0.301 0.000 1.226 96 I CB 1.302 39.000 38.000 -0.504 0.000 1.371 96 I HN 0.612 nan 8.210 nan 0.000 0.468 97 Q N 5.738 125.394 119.800 -0.240 0.000 2.340 97 Q HA 0.302 4.642 4.340 -0.000 0.000 0.259 97 Q C -1.531 174.420 176.000 -0.081 0.000 0.964 97 Q CA -0.573 55.147 55.803 -0.138 0.000 0.900 97 Q CB 1.617 30.112 28.738 -0.405 0.000 1.228 97 Q HN 0.416 nan 8.270 nan 0.000 0.449 98 W N 2.670 123.931 121.300 -0.065 0.000 2.390 98 W HA 0.406 5.066 4.660 -0.000 0.000 0.312 98 W C -0.471 176.085 176.519 0.061 0.000 1.123 98 W CA -0.437 56.886 57.345 -0.036 0.000 1.202 98 W CB 0.315 29.645 29.460 -0.216 0.000 1.251 98 W HN 0.513 nan 8.180 nan 0.000 0.511 99 Y N 2.188 122.736 120.300 0.414 0.000 2.496 99 Y HA 0.713 5.263 4.550 -0.000 0.000 0.331 99 Y C 0.671 176.809 175.900 0.396 0.000 1.140 99 Y CA -1.253 57.110 58.100 0.439 0.000 1.166 99 Y CB 1.850 40.466 38.460 0.259 0.000 1.249 99 Y HN 0.430 nan 8.280 nan 0.000 0.479 100 R N -1.547 119.174 120.500 0.370 0.000 2.752 100 R HA 0.571 4.911 4.340 -0.000 0.000 0.271 100 R C -1.732 174.611 176.300 0.072 0.000 1.026 100 R CA -1.073 55.066 56.100 0.065 0.000 0.901 100 R CB 0.896 30.957 30.300 -0.399 0.000 1.243 100 R HN 0.435 nan 8.270 nan 0.000 0.463 101 T N 1.927 116.490 114.554 0.015 0.000 2.761 101 T HA 0.162 4.512 4.350 -0.000 0.000 0.296 101 T C 0.477 175.175 174.700 -0.004 0.000 0.934 101 T CA -0.149 61.967 62.100 0.027 0.000 1.091 101 T CB 0.781 69.660 68.868 0.018 0.000 0.896 101 T HN 0.630 nan 8.240 nan 0.000 0.515 102 S N 2.903 118.618 115.700 0.025 0.000 2.587 102 S HA 0.327 4.797 4.470 -0.000 0.000 0.260 102 S C 1.877 176.480 174.600 0.005 0.000 1.353 102 S CA -0.304 57.905 58.200 0.015 0.000 0.995 102 S CB 0.447 63.671 63.200 0.041 0.000 0.912 102 S HN 0.758 nan 8.310 nan 0.000 0.568 103 A N 1.516 124.338 122.820 0.004 0.000 1.978 103 A HA 0.152 4.472 4.320 -0.000 0.000 0.220 103 A C 2.272 179.861 177.584 0.009 0.000 1.170 103 A CA 1.729 53.767 52.037 0.003 0.000 0.636 103 A CB -1.515 17.487 19.000 0.004 0.000 0.810 103 A HN 1.434 nan 8.150 nan 0.000 0.448 104 A N -2.167 120.662 122.820 0.016 0.000 2.208 104 A HA 0.426 4.746 4.320 -0.000 0.000 0.209 104 A C 1.617 179.213 177.584 0.020 0.000 1.161 104 A CA 1.209 53.257 52.037 0.018 0.000 0.782 104 A CB -0.616 18.396 19.000 0.021 0.000 0.816 104 A HN 1.867 nan 8.150 nan 0.000 0.477 105 G N -1.718 107.095 108.800 0.023 0.000 2.141 105 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.164 105 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.164 105 G C 0.082 175.004 174.900 0.036 0.000 1.009 105 G CA 0.076 45.191 45.100 0.025 0.000 0.677 105 G HN 0.634 nan 8.290 nan 0.000 0.508 106 T N 0.667 115.250 114.554 0.047 0.000 2.887 106 T HA 0.558 4.908 4.350 -0.000 0.000 0.288 106 T C -0.100 174.659 174.700 0.098 0.000 1.021 106 T CA -0.567 61.573 62.100 0.066 0.000 1.000 106 T CB 2.166 71.073 68.868 0.066 0.000 1.034 106 T HN 0.205 nan 8.240 nan 0.000 0.467 107 Q N 2.458 122.333 119.800 0.125 0.000 2.286 107 Q HA 0.158 4.497 4.340 -0.000 0.000 0.267 107 Q C -0.067 176.108 176.000 0.292 0.000 1.028 107 Q CA 0.315 56.239 55.803 0.202 0.000 0.901 107 Q CB 0.527 29.379 28.738 0.191 0.000 1.183 107 Q HN 0.743 nan 8.270 nan 0.000 0.392 108 E N 2.357 122.761 120.200 0.341 0.000 2.314 108 E HA 0.199 4.549 4.350 -0.000 0.000 0.272 108 E C -1.077 175.685 176.600 0.269 0.000 0.884 108 E CA -0.818 55.767 56.400 0.308 0.000 0.753 108 E CB 1.254 31.050 29.700 0.161 0.000 1.213 108 E HN 0.609 nan 8.360 nan 0.000 0.432 109 H N 3.741 122.739 119.070 -0.121 0.000 3.015 109 H HA 0.049 4.605 4.556 -0.000 0.000 0.268 109 H C -0.789 174.430 175.328 -0.183 0.000 1.113 109 H CA -0.225 55.444 56.048 -0.632 0.000 1.479 109 H CB 0.422 29.771 29.762 -0.688 0.000 1.493 109 H HN 0.814 nan 8.280 nan 0.000 0.486 110 Y N 4.076 124.183 120.300 -0.322 0.000 2.500 110 Y HA 0.296 4.846 4.550 -0.000 0.000 0.246 110 Y C -1.375 174.279 175.900 -0.410 0.000 1.146 110 Y CA -0.760 57.114 58.100 -0.375 0.000 1.230 110 Y CB 0.387 38.713 38.460 -0.223 0.000 1.214 110 Y HN 0.449 nan 8.280 nan 0.000 0.526 111 Y N 0.813 120.557 120.300 -0.926 0.000 2.592 111 Y HA 0.524 5.074 4.550 -0.000 0.000 0.334 111 Y C -1.149 174.699 175.900 -0.085 0.000 1.136 111 Y CA -0.855 56.806 58.100 -0.732 0.000 1.042 111 Y CB 2.142 39.861 38.460 -1.236 0.000 1.325 111 Y HN 0.053 nan 8.280 nan 0.000 0.457 112 T N 1.930 116.447 114.554 -0.062 0.000 2.933 112 T HA 0.681 5.031 4.350 -0.000 0.000 0.305 112 T C -1.691 173.100 174.700 0.151 0.000 1.092 112 T CA -0.386 61.840 62.100 0.210 0.000 1.008 112 T CB 1.481 70.411 68.868 0.104 0.000 1.102 112 T HN 0.586 nan 8.240 nan 0.000 0.469 113 T N 3.493 118.213 114.554 0.278 0.000 2.890 113 T HA 0.594 4.944 4.350 -0.000 0.000 0.295 113 T C -0.892 173.745 174.700 -0.104 0.000 0.993 113 T CA -0.543 61.617 62.100 0.100 0.000 0.979 113 T CB 1.273 70.328 68.868 0.313 0.000 0.967 113 T HN 0.611 nan 8.240 nan 0.000 0.441 114 V N 5.159 124.926 119.914 -0.246 0.000 2.487 114 V HA 0.520 4.640 4.120 -0.000 0.000 0.298 114 V C -0.406 175.473 176.094 -0.359 0.000 1.028 114 V CA -0.895 61.254 62.300 -0.252 0.000 0.860 114 V CB 1.611 33.325 31.823 -0.183 0.000 0.991 114 V HN 0.727 nan 8.190 nan 0.000 0.427 115 L N 4.445 125.449 121.223 -0.365 0.000 2.309 115 L HA 0.640 4.980 4.340 -0.000 0.000 0.282 115 L C 0.013 176.755 176.870 -0.215 0.000 1.036 115 L CA -0.550 54.052 54.840 -0.396 0.000 0.806 115 L CB 1.331 43.104 42.059 -0.477 0.000 1.220 115 L HN 0.564 nan 8.230 nan 0.000 0.429 116 E N 2.057 122.179 120.200 -0.129 0.000 2.175 116 E HA 0.186 4.536 4.350 -0.000 0.000 0.278 116 E C -1.045 175.557 176.600 0.004 0.000 0.969 116 E CA -0.768 55.599 56.400 -0.055 0.000 0.796 116 E CB 1.212 30.890 29.700 -0.038 0.000 1.104 116 E HN 0.500 nan 8.360 nan 0.000 0.395 117 D N 1.086 121.484 120.400 -0.002 0.000 2.697 117 D HA -0.194 4.446 4.640 -0.000 0.000 0.235 117 D C -0.547 175.776 176.300 0.038 0.000 1.167 117 D CA 0.986 54.993 54.000 0.011 0.000 0.656 117 D CB -1.143 39.657 40.800 0.001 0.000 1.025 117 D HN 0.525 nan 8.370 nan 0.000 0.419 118 A N 0.355 123.214 122.820 0.064 0.000 2.304 118 A HA 0.656 4.976 4.320 -0.000 0.000 0.271 118 A C 0.397 178.077 177.584 0.160 0.000 1.091 118 A CA -0.311 51.817 52.037 0.151 0.000 0.812 118 A CB 0.889 19.972 19.000 0.139 0.000 1.056 118 A HN 0.279 nan 8.150 nan 0.000 0.489 119 I N 1.256 121.930 120.570 0.172 0.000 2.533 119 I HA 0.279 4.449 4.170 -0.000 0.000 0.290 119 I C -0.409 175.761 176.117 0.089 0.000 1.056 119 I CA -0.328 61.030 61.300 0.096 0.000 1.057 119 I CB 1.548 39.535 38.000 -0.023 0.000 1.240 119 I HN 0.505 nan 8.210 nan 0.000 0.423 120 I N 5.857 126.419 120.570 -0.014 0.000 2.436 120 I HA 0.057 4.226 4.170 -0.000 0.000 0.289 120 I C 1.220 177.259 176.117 -0.131 0.000 1.083 120 I CA -0.084 61.089 61.300 -0.211 0.000 1.372 120 I CB 0.808 38.655 38.000 -0.255 0.000 1.408 120 I HN 0.486 nan 8.210 nan 0.000 0.516 121 V N 0.701 120.545 119.914 -0.117 0.000 3.528 121 V HA 0.400 4.520 4.120 -0.000 0.000 0.294 121 V C -0.148 175.858 176.094 -0.147 0.000 1.404 121 V CA 0.086 62.332 62.300 -0.090 0.000 1.065 121 V CB 0.002 31.803 31.823 -0.038 0.000 0.904 121 V HN 0.827 nan 8.190 nan 0.000 0.435 122 D N -0.432 119.835 120.400 -0.222 0.000 2.747 122 D HA 0.433 5.073 4.640 -0.000 0.000 0.218 122 D C -1.631 174.500 176.300 -0.283 0.000 1.230 122 D CA -0.228 53.574 54.000 -0.329 0.000 0.774 122 D CB 1.814 42.237 40.800 -0.628 0.000 1.667 122 D HN 0.159 nan 8.370 nan 0.000 0.499 123 I N 2.517 122.984 120.570 -0.172 0.000 2.534 123 I HA 0.336 4.505 4.170 -0.000 0.000 0.288 123 I C -0.541 175.576 176.117 -0.000 0.000 1.077 123 I CA -0.821 60.440 61.300 -0.065 0.000 1.051 123 I CB 2.201 40.166 38.000 -0.057 0.000 1.234 123 I HN 0.209 nan 8.210 nan 0.000 0.425 124 K N 5.601 126.064 120.400 0.105 0.000 2.413 124 K HA 0.398 4.718 4.320 -0.000 0.000 0.257 124 K C -1.530 175.305 176.600 0.391 0.000 0.946 124 K CA -0.539 55.863 56.287 0.192 0.000 0.823 124 K CB 1.514 34.103 32.500 0.148 0.000 1.109 124 K HN 0.424 nan 8.250 nan 0.000 0.427 125 D N 3.908 124.528 120.400 0.367 0.000 2.192 125 D HA 0.371 5.011 4.640 -0.000 0.000 0.246 125 D C -0.721 175.863 176.300 0.472 0.000 1.042 125 D CA 0.222 54.496 54.000 0.456 0.000 0.847 125 D CB 1.013 42.080 40.800 0.443 0.000 1.186 125 D HN 0.549 nan 8.370 nan 0.000 0.461 140 H N 2.192 121.080 119.070 -0.303 0.000 2.685 140 H HA 0.677 5.232 4.556 -0.000 0.000 0.286 140 H C -0.418 174.526 175.328 -0.641 0.000 1.102 140 H CA -0.618 55.068 56.048 -0.603 0.000 1.254 140 H CB 0.856 30.174 29.762 -0.739 0.000 1.397 140 H HN 0.227 nan 8.280 nan 0.000 0.473 141 L N 2.234 123.112 121.223 -0.575 0.000 2.313 141 L HA 0.511 4.851 4.340 -0.000 0.000 0.268 141 L C -0.060 176.617 176.870 -0.322 0.000 1.010 141 L CA -0.789 53.762 54.840 -0.481 0.000 0.814 141 L CB 2.119 43.734 42.059 -0.741 0.000 1.304 141 L HN 0.646 nan 8.230 nan 0.000 0.441 142 E N 0.780 120.953 120.200 -0.045 0.000 2.343 142 E HA 0.223 4.573 4.350 -0.000 0.000 0.288 142 E C -1.947 174.784 176.600 0.219 0.000 0.907 142 E CA -0.679 55.837 56.400 0.193 0.000 0.792 142 E CB 1.813 31.679 29.700 0.276 0.000 1.275 142 E HN 0.450 nan 8.360 nan 0.000 0.402 143 D N 2.133 122.729 120.400 0.326 0.000 2.225 143 D HA 0.453 5.093 4.640 -0.000 0.000 0.249 143 D C -0.702 175.729 176.300 0.218 0.000 1.052 143 D CA -0.277 53.895 54.000 0.286 0.000 0.909 143 D CB 1.998 43.011 40.800 0.354 0.000 1.186 143 D HN 0.192 nan 8.370 nan 0.000 0.431 144 V N 2.271 122.301 119.914 0.193 0.000 2.569 144 V HA 0.252 4.372 4.120 -0.000 0.000 0.301 144 V C -0.498 175.640 176.094 0.072 0.000 1.044 144 V CA -0.805 61.523 62.300 0.046 0.000 0.874 144 V CB 1.661 33.410 31.823 -0.125 0.000 1.002 144 V HN 0.512 nan 8.190 nan 0.000 0.424 145 H N 4.335 123.256 119.070 -0.249 0.000 2.458 145 H HA 0.623 5.179 4.556 -0.000 0.000 0.330 145 H C -1.446 173.710 175.328 -0.286 0.000 1.111 145 H CA -0.523 55.453 56.048 -0.121 0.000 1.245 145 H CB 1.828 31.583 29.762 -0.012 0.000 1.456 145 H HN 0.501 nan 8.280 nan 0.000 0.488 146 F N 1.083 121.175 119.950 0.237 0.000 2.507 146 F HA 0.219 4.746 4.527 -0.000 0.000 0.325 146 F C 0.770 176.702 175.800 0.220 0.000 1.116 146 F CA -0.891 57.221 58.000 0.187 0.000 0.930 146 F CB 2.076 41.187 39.000 0.185 0.000 1.146 146 F HN 0.469 nan 8.300 nan 0.000 0.447 147 T N -0.170 114.478 114.554 0.156 0.000 2.897 147 T HA 0.797 5.147 4.350 -0.000 0.000 0.278 147 T C -0.864 173.719 174.700 -0.194 0.000 0.981 147 T CA -0.318 61.571 62.100 -0.351 0.000 0.973 147 T CB 1.758 70.084 68.868 -0.904 0.000 1.092 147 T HN 0.656 nan 8.240 nan 0.000 0.543 148 Y N -2.327 117.653 120.300 -0.533 0.000 2.914 148 Y HA 0.624 5.173 4.550 -0.000 0.000 0.327 148 Y C 0.948 176.715 175.900 -0.222 0.000 1.440 148 Y CA -1.331 56.639 58.100 -0.216 0.000 1.086 148 Y CB 0.963 39.417 38.460 -0.010 0.000 1.544 148 Y HN 0.677 nan 8.280 nan 0.000 0.442 149 R N 0.604 121.210 120.500 0.177 0.000 2.287 149 R HA 0.408 4.748 4.340 -0.000 0.000 0.197 149 R C -0.681 175.766 176.300 0.246 0.000 0.900 149 R CA 0.342 56.513 56.100 0.119 0.000 1.052 149 R CB 0.646 30.970 30.300 0.039 0.000 1.117 149 R HN 0.703 nan 8.270 nan 0.000 0.568 150 K N 0.958 121.555 120.400 0.328 0.000 2.571 150 K HA 0.268 4.587 4.320 -0.000 0.000 0.252 150 K C -1.953 174.630 176.600 -0.029 0.000 0.956 150 K CA -0.545 55.845 56.287 0.172 0.000 0.822 150 K CB 1.860 34.393 32.500 0.055 0.000 1.286 150 K HN 0.098 nan 8.250 nan 0.000 0.439 151 I N 1.978 122.451 120.570 -0.162 0.000 2.603 151 I HA 0.525 4.695 4.170 -0.000 0.000 0.300 151 I C -1.155 174.579 176.117 -0.638 0.000 1.017 151 I CA -0.241 60.711 61.300 -0.580 0.000 1.098 151 I CB 2.296 39.803 38.000 -0.822 0.000 1.279 151 I HN 0.564 nan 8.210 nan 0.000 0.437 152 T N 5.787 119.935 114.554 -0.677 0.000 2.900 152 T HA 0.495 4.845 4.350 -0.000 0.000 0.295 152 T C -1.571 172.821 174.700 -0.512 0.000 1.044 152 T CA -0.329 61.491 62.100 -0.466 0.000 0.995 152 T CB 1.217 69.952 68.868 -0.221 0.000 1.072 152 T HN 0.441 nan 8.240 nan 0.000 0.473 153 W N 2.180 123.450 121.300 -0.051 0.000 2.554 153 W HA 0.465 5.125 4.660 -0.000 0.000 0.324 153 W C -0.624 175.725 176.519 -0.283 0.000 1.018 153 W CA -0.659 56.604 57.345 -0.137 0.000 1.243 153 W CB 1.755 31.205 29.460 -0.017 0.000 1.345 153 W HN 0.479 nan 8.180 nan 0.000 0.441 154 T N 1.198 115.561 114.554 -0.318 0.000 2.848 154 T HA 0.171 4.521 4.350 -0.000 0.000 0.285 154 T C -0.963 173.356 174.700 -0.635 0.000 0.995 154 T CA -0.533 61.365 62.100 -0.337 0.000 0.970 154 T CB 1.837 70.579 68.868 -0.211 0.000 0.976 154 T HN 0.304 nan 8.240 nan 0.000 0.441 155 H N 2.395 121.189 119.070 -0.460 0.000 2.640 155 H HA 0.291 4.847 4.556 -0.000 0.000 0.297 155 H C 1.046 176.250 175.328 -0.206 0.000 1.073 155 H CA -0.480 55.362 56.048 -0.342 0.000 1.305 155 H CB 0.712 30.414 29.762 -0.100 0.000 1.404 155 H HN 0.487 nan 8.280 nan 0.000 0.459 156 E N 3.493 123.484 120.200 -0.349 0.000 2.216 156 E HA -0.080 4.270 4.350 -0.000 0.000 0.192 156 E C 1.623 178.182 176.600 -0.068 0.000 0.988 156 E CA 0.711 56.960 56.400 -0.251 0.000 0.834 156 E CB 0.382 29.776 29.700 -0.510 0.000 0.772 156 E HN 0.529 nan 8.360 nan 0.000 0.479 157 V N 0.091 120.043 119.914 0.064 0.000 2.992 157 V HA 0.017 4.137 4.120 -0.000 0.000 0.250 157 V C 1.863 178.079 176.094 0.203 0.000 1.090 157 V CA 0.959 63.350 62.300 0.152 0.000 1.101 157 V CB 0.240 32.177 31.823 0.191 0.000 0.743 157 V HN 0.078 nan 8.190 nan 0.000 0.468 158 S N -0.320 115.592 115.700 0.353 0.000 2.511 158 S HA 0.345 4.815 4.470 -0.000 0.000 0.214 158 S C 1.441 176.052 174.600 0.019 0.000 0.997 158 S CA 0.612 58.831 58.200 0.033 0.000 0.908 158 S CB 0.666 63.651 63.200 -0.360 0.000 0.803 158 S HN 0.844 nan 8.310 nan 0.000 0.504 159 G N 3.291 112.138 108.800 0.078 0.000 2.298 159 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.287 159 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.287 159 G C 0.044 174.942 174.900 -0.002 0.000 1.075 159 G CA 0.429 45.541 45.100 0.020 0.000 0.960 159 G HN 0.627 nan 8.290 nan 0.000 0.502 160 T N -2.359 112.197 114.554 0.003 0.000 2.912 160 T HA 0.893 5.243 4.350 -0.000 0.000 0.288 160 T C -0.041 174.651 174.700 -0.012 0.000 1.030 160 T CA 0.170 62.263 62.100 -0.011 0.000 1.020 160 T CB 2.612 71.464 68.868 -0.027 0.000 1.056 160 T HN 1.844 nan 8.240 nan 0.000 0.480 161 S N -0.044 115.657 115.700 0.002 0.000 2.588 161 S HA 0.915 5.385 4.470 -0.000 0.000 0.269 161 S C -0.530 174.115 174.600 0.074 0.000 1.157 161 S CA -0.444 57.769 58.200 0.021 0.000 0.824 161 S CB 1.510 64.707 63.200 -0.004 0.000 1.126 161 S HN 1.638 nan 8.310 nan 0.000 0.464 162 G N 0.085 108.980 108.800 0.159 0.000 2.649 162 G HA2 0.817 4.777 3.960 -0.000 0.000 0.290 162 G HA3 0.817 4.777 3.960 -0.000 0.000 0.290 162 G C -1.075 174.025 174.900 0.334 0.000 1.426 162 G CA -0.175 45.059 45.100 0.224 0.000 0.794 162 G HN 1.936 nan 8.290 nan 0.000 0.483 163 S N -0.884 115.008 115.700 0.320 0.000 2.615 163 S HA 0.750 5.220 4.470 -0.000 0.000 0.268 163 S C -2.133 172.620 174.600 0.255 0.000 1.146 163 S CA -0.867 57.455 58.200 0.203 0.000 0.818 163 S CB 2.372 65.586 63.200 0.023 0.000 1.111 163 S HN 0.906 nan 8.310 nan 0.000 0.465 164 D N -0.290 120.232 120.400 0.202 0.000 2.836 164 D HA 0.440 5.080 4.640 -0.000 0.000 0.215 164 D C -1.984 174.428 176.300 0.185 0.000 1.255 164 D CA -0.096 54.076 54.000 0.287 0.000 0.822 164 D CB 1.757 42.881 40.800 0.540 0.000 1.656 164 D HN 0.424 nan 8.370 nan 0.000 0.511 165 D N 1.762 122.231 120.400 0.115 0.000 2.414 165 D HA 0.038 4.678 4.640 -0.000 0.000 0.242 165 D C 0.062 176.266 176.300 -0.160 0.000 1.129 165 D CA -0.096 53.934 54.000 0.049 0.000 0.885 165 D CB 0.516 41.355 40.800 0.064 0.000 1.198 165 D HN 0.270 nan 8.370 nan 0.000 0.437 166 W N 3.829 124.888 121.300 -0.402 0.000 2.209 166 W HA 0.118 4.778 4.660 -0.000 0.000 0.344 166 W C 0.492 176.826 176.519 -0.309 0.000 1.285 166 W CA 0.351 57.298 57.345 -0.663 0.000 1.267 166 W CB 0.448 29.606 29.460 -0.504 0.000 1.167 166 W HN 0.547 nan 8.180 nan 0.000 0.574 167 R N 0.000 120.125 120.500 -0.624 0.000 2.786 167 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 167 R CA 0.000 55.995 56.100 -0.175 0.000 0.921 167 R CB 0.000 30.292 30.300 -0.014 0.000 0.687 167 R HN 0.000 nan 8.270 nan 0.000 0.535