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 3l9j_1_T DATA FIRST_RESID 9 DATA SEQUENCE SDKPVAHVVA NPQAEGQLQW LNRRANALLA NGVELRDNQL VVPSEGLYLI DATA SEQUENCE YSQVLFKGQG cPSTHVLLTH TISRIAVSYQ TKVNLLSAIK SPcQRETPEG DATA SEQUENCE AEAKPWYEPI YLGGVFQLEK GDRLSAEINR PDYLDFAESG QVYFGIIAL 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.598 174.600 -0.004 0.000 1.055 9 S CA 0.000 58.197 58.200 -0.006 0.000 1.107 9 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 10 D N 2.416 122.812 120.400 -0.006 0.000 2.440 10 D HA 0.182 4.822 4.640 -0.000 0.000 0.216 10 D C -0.238 176.058 176.300 -0.006 0.000 1.150 10 D CA -0.306 53.692 54.000 -0.004 0.000 0.832 10 D CB -0.001 40.796 40.800 -0.004 0.000 0.992 10 D HN 0.468 nan 8.370 nan 0.000 0.502 11 K N 1.736 122.129 120.400 -0.011 0.000 2.368 11 K HA 0.275 4.595 4.320 -0.000 0.000 0.282 11 K C -2.484 174.119 176.600 0.005 0.000 1.035 11 K CA -1.527 54.747 56.287 -0.021 0.000 0.973 11 K CB 0.233 32.711 32.500 -0.036 0.000 0.957 11 K HN -0.040 nan 8.250 nan 0.000 0.474 12 P HA -0.114 nan 4.420 nan 0.000 0.260 12 P C -0.932 176.423 177.300 0.091 0.000 1.172 12 P CA 0.111 63.260 63.100 0.082 0.000 0.760 12 P CB 0.539 32.352 31.700 0.188 0.000 0.773 13 V N 2.772 122.723 119.914 0.062 0.000 2.932 13 V HA 0.822 4.942 4.120 -0.000 0.000 0.307 13 V C -1.493 174.610 176.094 0.016 0.000 1.147 13 V CA -0.620 61.714 62.300 0.057 0.000 0.951 13 V CB 2.102 33.957 31.823 0.054 0.000 1.031 13 V HN 0.640 nan 8.190 nan 0.000 0.426 14 A N 4.021 126.831 122.820 -0.017 0.000 2.539 14 A HA 0.889 5.208 4.320 -0.000 0.000 0.296 14 A C -1.563 175.999 177.584 -0.036 0.000 1.073 14 A CA -0.428 51.563 52.037 -0.077 0.000 0.700 14 A CB 1.785 20.653 19.000 -0.221 0.000 1.296 14 A HN 1.617 nan 8.150 nan 0.000 0.405 15 H N 0.179 119.189 119.070 -0.100 0.000 3.275 15 H HA 0.521 5.077 4.556 -0.000 0.000 0.326 15 H C -1.206 174.110 175.328 -0.020 0.000 1.096 15 H CA -0.246 55.776 56.048 -0.043 0.000 1.579 15 H CB 1.169 30.979 29.762 0.080 0.000 1.834 15 H HN 0.962 nan 8.280 nan 0.000 0.510 16 V N 3.073 122.784 119.914 -0.337 0.000 2.769 16 V HA 0.863 4.982 4.120 -0.000 0.000 0.312 16 V C -0.293 175.844 176.094 0.071 0.000 1.058 16 V CA -0.498 61.744 62.300 -0.097 0.000 0.952 16 V CB 1.461 33.239 31.823 -0.076 0.000 1.019 16 V HN 0.581 nan 8.190 nan 0.000 0.445 17 V N 0.416 120.496 119.914 0.277 0.000 2.960 17 V HA 0.991 5.111 4.120 -0.000 0.000 0.315 17 V C 0.490 176.776 176.094 0.320 0.000 1.087 17 V CA -0.508 62.008 62.300 0.362 0.000 0.982 17 V CB 1.330 33.301 31.823 0.247 0.000 1.039 17 V HN 1.851 nan 8.190 nan 0.000 0.437 18 A N 2.478 125.371 122.820 0.122 0.000 2.520 18 A HA 0.304 4.624 4.320 -0.000 0.000 0.245 18 A C 0.544 177.958 177.584 -0.284 0.000 1.072 18 A CA 0.126 51.979 52.037 -0.307 0.000 0.761 18 A CB -0.538 18.207 19.000 -0.426 0.000 1.004 18 A HN 1.166 nan 8.150 nan 0.000 0.499 19 N N 3.717 122.189 118.700 -0.379 0.000 2.417 19 N HA 0.058 4.797 4.740 -0.000 0.000 0.272 19 N C -1.358 173.921 175.510 -0.385 0.000 1.304 19 N CA -1.634 51.246 53.050 -0.284 0.000 0.906 19 N CB 0.754 39.092 38.487 -0.249 0.000 1.135 19 N HN 0.343 nan 8.380 nan 0.000 0.483 20 P HA -0.081 nan 4.420 nan 0.000 0.229 20 P C 0.252 177.664 177.300 0.187 0.000 1.160 20 P CA 0.929 64.126 63.100 0.163 0.000 0.777 20 P CB 0.438 32.241 31.700 0.173 0.000 0.814 21 Q N -0.478 119.350 119.800 0.047 0.000 2.403 21 Q HA 0.212 4.552 4.340 -0.000 0.000 0.203 21 Q C 1.086 177.110 176.000 0.041 0.000 0.932 21 Q CA -0.020 55.815 55.803 0.054 0.000 0.945 21 Q CB -0.227 28.521 28.738 0.017 0.000 1.045 21 Q HN 0.185 nan 8.270 nan 0.000 0.511 22 A N 1.504 124.310 122.820 -0.023 0.000 2.332 22 A HA 0.250 4.570 4.320 -0.000 0.000 0.258 22 A C -0.266 177.401 177.584 0.139 0.000 1.087 22 A CA -0.304 51.707 52.037 -0.044 0.000 0.802 22 A CB 0.408 19.260 19.000 -0.247 0.000 1.042 22 A HN 0.136 nan 8.150 nan 0.000 0.489 23 E N 0.676 120.928 120.200 0.087 0.000 2.101 23 E HA 0.440 4.790 4.350 -0.000 0.000 0.260 23 E C 0.486 177.145 176.600 0.099 0.000 0.897 23 E CA -0.013 56.450 56.400 0.104 0.000 0.744 23 E CB 1.023 30.747 29.700 0.041 0.000 1.140 23 E HN 1.202 nan 8.360 nan 0.000 0.419 24 G N 3.487 112.386 108.800 0.165 0.000 2.341 24 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.292 24 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.292 24 G C -0.039 174.911 174.900 0.084 0.000 1.021 24 G CA 0.648 45.812 45.100 0.107 0.000 0.905 24 G HN 0.497 nan 8.290 nan 0.000 0.508 25 Q N -1.830 118.022 119.800 0.086 0.000 2.456 25 Q HA 0.664 5.004 4.340 -0.000 0.000 0.283 25 Q C -0.833 175.053 176.000 -0.190 0.000 1.084 25 Q CA -1.203 54.572 55.803 -0.047 0.000 0.801 25 Q CB 2.145 30.832 28.738 -0.084 0.000 1.434 25 Q HN 0.266 nan 8.270 nan 0.000 0.419 26 L N 2.300 123.361 121.223 -0.269 0.000 2.272 26 L HA 0.312 4.651 4.340 -0.000 0.000 0.284 26 L C -1.150 175.348 176.870 -0.619 0.000 1.045 26 L CA 0.345 54.866 54.840 -0.531 0.000 0.842 26 L CB 0.871 42.607 42.059 -0.539 0.000 1.224 26 L HN 0.584 nan 8.230 nan 0.000 0.430 27 Q N 4.822 124.246 119.800 -0.628 0.000 2.341 27 Q HA 0.300 4.640 4.340 -0.000 0.000 0.268 27 Q C -1.563 174.210 176.000 -0.380 0.000 1.013 27 Q CA -0.612 54.937 55.803 -0.423 0.000 0.798 27 Q CB 0.753 29.337 28.738 -0.257 0.000 1.253 27 Q HN 0.687 nan 8.270 nan 0.000 0.457 28 W N 3.938 125.202 121.300 -0.059 0.000 2.218 28 W HA 0.440 5.100 4.660 -0.001 0.000 0.326 28 W C -0.407 176.092 176.519 -0.034 0.000 1.276 28 W CA -0.489 56.840 57.345 -0.026 0.000 1.210 28 W CB 0.671 30.164 29.460 0.055 0.000 1.143 28 W HN 0.489 nan 8.180 nan 0.000 0.563 29 L N 3.898 125.269 121.223 0.246 0.000 2.431 29 L HA 0.293 4.632 4.340 -0.000 0.000 0.266 29 L C 0.852 177.787 176.870 0.109 0.000 0.978 29 L CA -0.476 54.437 54.840 0.122 0.000 0.822 29 L CB 1.496 43.596 42.059 0.068 0.000 1.310 29 L HN 0.611 nan 8.230 nan 0.000 0.409 30 N N 2.573 121.314 118.700 0.068 0.000 2.322 30 N HA 0.012 4.752 4.740 -0.000 0.000 0.181 30 N C 0.181 175.721 175.510 0.050 0.000 1.088 30 N CA -0.110 52.971 53.050 0.052 0.000 0.885 30 N CB 0.336 38.838 38.487 0.025 0.000 1.013 30 N HN 0.507 nan 8.380 nan 0.000 0.472 31 R N 1.237 121.763 120.500 0.043 0.000 4.556 31 R HA 0.254 4.594 4.340 -0.000 0.000 0.197 31 R C -0.375 175.949 176.300 0.040 0.000 1.791 31 R CA -0.066 56.055 56.100 0.035 0.000 1.526 31 R CB 0.047 30.363 30.300 0.026 0.000 1.410 31 R HN 0.075 nan 8.270 nan 0.000 0.826 32 R N -0.061 120.470 120.500 0.051 0.000 2.710 32 R HA 0.361 4.700 4.340 -0.000 0.000 0.270 32 R C -0.840 175.496 176.300 0.060 0.000 1.021 32 R CA -1.053 55.081 56.100 0.057 0.000 0.889 32 R CB 1.327 31.671 30.300 0.073 0.000 1.243 32 R HN 0.312 nan 8.270 nan 0.000 0.464 33 A N 1.112 123.964 122.820 0.053 0.000 2.531 33 A HA 0.149 4.469 4.320 -0.000 0.000 0.236 33 A C 0.210 177.831 177.584 0.061 0.000 1.062 33 A CA 0.678 52.743 52.037 0.047 0.000 0.760 33 A CB -0.457 18.566 19.000 0.038 0.000 0.995 33 A HN 0.869 nan 8.150 nan 0.000 0.501 34 N N -1.587 117.141 118.700 0.046 0.000 2.741 34 N HA -0.159 4.581 4.740 -0.000 0.000 0.250 34 N C -0.195 175.374 175.510 0.098 0.000 1.115 34 N CA 0.589 53.663 53.050 0.039 0.000 0.724 34 N CB -1.281 37.220 38.487 0.024 0.000 1.090 34 N HN 1.162 nan 8.380 nan 0.000 0.558 35 A N 0.098 122.989 122.820 0.118 0.000 2.354 35 A HA 0.904 5.224 4.320 -0.000 0.000 0.321 35 A C -0.511 177.139 177.584 0.110 0.000 1.125 35 A CA -0.473 51.670 52.037 0.176 0.000 0.799 35 A CB 1.331 20.418 19.000 0.145 0.000 1.293 35 A HN 0.143 nan 8.150 nan 0.000 0.452 36 L N 0.551 121.844 121.223 0.117 0.000 2.401 36 L HA 0.682 5.022 4.340 -0.000 0.000 0.266 36 L C -1.335 175.551 176.870 0.026 0.000 0.991 36 L CA -0.666 54.213 54.840 0.066 0.000 0.818 36 L CB 2.336 44.441 42.059 0.077 0.000 1.321 36 L HN 0.611 nan 8.230 nan 0.000 0.413 37 L N 3.135 124.364 121.223 0.009 0.000 2.422 37 L HA 0.696 5.036 4.340 -0.000 0.000 0.263 37 L C -1.068 175.798 176.870 -0.006 0.000 1.372 37 L CA 0.218 55.048 54.840 -0.016 0.000 0.857 37 L CB 1.005 43.052 42.059 -0.021 0.000 1.024 37 L HN 0.619 nan 8.230 nan 0.000 0.507 38 A N 1.795 124.615 122.820 -0.000 0.000 2.413 38 A HA 0.809 5.128 4.320 -0.000 0.000 0.307 38 A C 0.212 177.803 177.584 0.011 0.000 1.087 38 A CA -0.336 51.705 52.037 0.007 0.000 0.750 38 A CB 1.044 20.051 19.000 0.012 0.000 1.296 38 A HN 0.569 nan 8.150 nan 0.000 0.423 39 N N -0.232 118.474 118.700 0.010 0.000 2.776 39 N HA -0.181 4.559 4.740 -0.000 0.000 0.249 39 N C 0.813 176.335 175.510 0.020 0.000 1.111 39 N CA 2.593 55.651 53.050 0.014 0.000 0.711 39 N CB -1.318 37.179 38.487 0.017 0.000 1.065 39 N HN 2.218 nan 8.380 nan 0.000 0.556 40 G N -2.834 105.974 108.800 0.012 0.000 2.253 40 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.209 40 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.209 40 G C -0.013 174.887 174.900 -0.000 0.000 0.997 40 G CA -0.019 45.087 45.100 0.011 0.000 0.640 40 G HN 0.469 nan 8.290 nan 0.000 0.496 41 V N 2.067 121.978 119.914 -0.004 0.000 2.655 41 V HA 0.513 4.633 4.120 -0.000 0.000 0.300 41 V C 0.346 176.412 176.094 -0.048 0.000 1.044 41 V CA 0.258 62.535 62.300 -0.039 0.000 1.095 41 V CB 1.491 33.278 31.823 -0.060 0.000 0.952 41 V HN 0.351 nan 8.190 nan 0.000 0.485 42 E N 2.573 122.736 120.200 -0.061 0.000 2.359 42 E HA 0.575 4.925 4.350 -0.000 0.000 0.266 42 E C -1.248 175.315 176.600 -0.062 0.000 0.920 42 E CA -1.010 55.360 56.400 -0.049 0.000 0.788 42 E CB 2.690 32.371 29.700 -0.032 0.000 1.279 42 E HN 0.426 nan 8.360 nan 0.000 0.438 43 L N 2.571 123.771 121.223 -0.038 0.000 2.298 43 L HA 0.435 4.775 4.340 -0.000 0.000 0.284 43 L C -0.899 175.974 176.870 0.005 0.000 1.013 43 L CA -0.226 54.602 54.840 -0.020 0.000 0.824 43 L CB 0.349 42.407 42.059 -0.002 0.000 1.221 43 L HN 0.452 nan 8.230 nan 0.000 0.418 44 R N 3.082 123.590 120.500 0.013 0.000 2.604 44 R HA 0.438 4.778 4.340 -0.000 0.000 0.281 44 R C -1.203 175.116 176.300 0.032 0.000 1.020 44 R CA -0.736 55.375 56.100 0.018 0.000 0.899 44 R CB 1.276 31.578 30.300 0.003 0.000 1.205 44 R HN 0.613 nan 8.270 nan 0.000 0.450 45 D N 1.620 122.040 120.400 0.033 0.000 2.701 45 D HA -0.221 4.419 4.640 -0.000 0.000 0.235 45 D C -0.131 176.210 176.300 0.068 0.000 1.155 45 D CA 1.532 55.554 54.000 0.037 0.000 0.649 45 D CB -0.734 40.081 40.800 0.025 0.000 1.050 45 D HN 0.944 nan 8.370 nan 0.000 0.425 46 N N -0.780 117.981 118.700 0.102 0.000 2.800 46 N HA -0.230 4.510 4.740 -0.000 0.000 0.250 46 N C -0.761 174.914 175.510 0.276 0.000 1.078 46 N CA 1.612 54.784 53.050 0.203 0.000 0.804 46 N CB -0.453 38.128 38.487 0.157 0.000 1.135 46 N HN 0.631 nan 8.380 nan 0.000 0.565 47 Q N -0.218 119.678 119.800 0.159 0.000 2.387 47 Q HA 0.586 4.926 4.340 -0.000 0.000 0.273 47 Q C -0.416 175.607 176.000 0.038 0.000 1.089 47 Q CA -0.854 55.031 55.803 0.136 0.000 0.824 47 Q CB 1.871 30.654 28.738 0.076 0.000 1.367 47 Q HN 0.167 nan 8.270 nan 0.000 0.443 48 L N 1.647 122.852 121.223 -0.030 0.000 2.305 48 L HA 0.412 4.751 4.340 -0.000 0.000 0.281 48 L C -0.681 176.101 176.870 -0.147 0.000 1.085 48 L CA -0.817 53.909 54.840 -0.190 0.000 0.813 48 L CB 1.109 42.888 42.059 -0.467 0.000 1.157 48 L HN 0.304 nan 8.230 nan 0.000 0.436 49 V N 4.415 124.250 119.914 -0.131 0.000 2.370 49 V HA 0.217 4.336 4.120 -0.000 0.000 0.283 49 V C 0.244 176.254 176.094 -0.140 0.000 1.023 49 V CA -0.720 61.513 62.300 -0.111 0.000 0.857 49 V CB 1.721 33.503 31.823 -0.067 0.000 0.985 49 V HN 0.392 nan 8.190 nan 0.000 0.443 50 V N 8.896 128.703 119.914 -0.178 0.000 2.479 50 V HA 0.148 4.268 4.120 -0.000 0.000 0.281 50 V C -0.778 175.266 176.094 -0.082 0.000 1.031 50 V CA -0.663 61.502 62.300 -0.227 0.000 1.038 50 V CB 1.376 32.999 31.823 -0.332 0.000 0.981 50 V HN 0.805 nan 8.190 nan 0.000 0.478 51 P HA 0.017 nan 4.420 nan 0.000 0.231 51 P C 0.191 177.524 177.300 0.054 0.000 1.168 51 P CA 0.581 63.695 63.100 0.024 0.000 0.779 51 P CB 0.523 32.248 31.700 0.042 0.000 0.844 52 S N -1.748 114.019 115.700 0.111 0.000 2.543 52 S HA 0.258 4.727 4.470 -0.000 0.000 0.274 52 S C -0.701 174.011 174.600 0.187 0.000 1.149 52 S CA -0.985 57.285 58.200 0.117 0.000 0.866 52 S CB 1.804 65.063 63.200 0.099 0.000 1.111 52 S HN -0.045 nan 8.310 nan 0.000 0.457 53 E N 0.887 121.162 120.200 0.125 0.000 2.413 53 E HA 0.482 4.832 4.350 -0.000 0.000 0.263 53 E C 0.389 177.084 176.600 0.158 0.000 1.015 53 E CA 0.969 57.452 56.400 0.139 0.000 0.916 53 E CB 0.595 30.341 29.700 0.077 0.000 0.947 53 E HN 1.213 nan 8.360 nan 0.000 0.440 54 G N 2.521 111.441 108.800 0.199 0.000 2.343 54 G HA2 0.112 4.072 3.960 -0.000 0.000 0.289 54 G HA3 0.112 4.072 3.960 -0.000 0.000 0.289 54 G C -1.368 173.613 174.900 0.134 0.000 1.295 54 G CA -0.804 44.348 45.100 0.087 0.000 0.869 54 G HN 0.485 nan 8.290 nan 0.000 0.522 55 L N 0.324 121.536 121.223 -0.019 0.000 2.305 55 L HA 0.606 4.946 4.340 -0.000 0.000 0.281 55 L C -0.838 175.966 176.870 -0.110 0.000 1.085 55 L CA -0.515 54.340 54.840 0.025 0.000 0.813 55 L CB 0.915 42.962 42.059 -0.020 0.000 1.157 55 L HN 0.538 nan 8.230 nan 0.000 0.436 56 Y N 2.847 123.197 120.300 0.084 0.000 2.406 56 Y HA 0.333 4.882 4.550 -0.000 0.000 0.340 56 Y C -0.272 175.711 175.900 0.138 0.000 0.975 56 Y CA -0.929 57.227 58.100 0.094 0.000 1.056 56 Y CB 2.128 40.637 38.460 0.082 0.000 1.210 56 Y HN 0.341 nan 8.280 nan 0.000 0.448 57 L N 6.521 127.894 121.223 0.251 0.000 2.361 57 L HA 0.443 4.783 4.340 -0.000 0.000 0.278 57 L C -0.382 176.692 176.870 0.341 0.000 1.113 57 L CA -0.149 54.854 54.840 0.272 0.000 0.849 57 L CB -0.310 41.881 42.059 0.220 0.000 1.155 57 L HN 0.538 nan 8.230 nan 0.000 0.452 58 I N 3.773 124.557 120.570 0.357 0.000 2.530 58 I HA 0.731 4.901 4.170 -0.000 0.000 0.297 58 I C -1.365 174.928 176.117 0.293 0.000 1.011 58 I CA -0.786 60.657 61.300 0.239 0.000 1.107 58 I CB 1.947 40.048 38.000 0.168 0.000 1.285 58 I HN 0.768 nan 8.210 nan 0.000 0.436 59 Y N 2.286 122.677 120.300 0.151 0.000 2.624 59 Y HA 0.812 5.362 4.550 0.000 0.000 0.334 59 Y C -1.097 174.833 175.900 0.049 0.000 1.155 59 Y CA -1.034 57.098 58.100 0.053 0.000 1.046 59 Y CB 1.245 39.776 38.460 0.118 0.000 1.316 59 Y HN 0.784 nan 8.280 nan 0.000 0.457 60 S N 1.340 116.995 115.700 -0.076 0.000 2.537 60 S HA 0.426 4.896 4.470 -0.000 0.000 0.271 60 S C -2.191 172.252 174.600 -0.263 0.000 1.148 60 S CA -0.657 57.484 58.200 -0.098 0.000 0.868 60 S CB 1.937 65.087 63.200 -0.083 0.000 1.115 60 S HN 0.990 nan 8.310 nan 0.000 0.461 61 Q N 2.693 122.174 119.800 -0.531 0.000 2.356 61 Q HA 0.736 5.076 4.340 -0.000 0.000 0.270 61 Q C -1.241 174.478 176.000 -0.468 0.000 1.058 61 Q CA -0.828 54.682 55.803 -0.489 0.000 0.802 61 Q CB 1.870 30.171 28.738 -0.727 0.000 1.303 61 Q HN 0.740 nan 8.270 nan 0.000 0.444 62 V N 1.249 120.857 119.914 -0.509 0.000 2.864 62 V HA 0.760 4.880 4.120 -0.000 0.000 0.314 62 V C -1.372 174.486 176.094 -0.394 0.000 1.073 62 V CA -1.042 60.923 62.300 -0.558 0.000 0.956 62 V CB 1.773 33.038 31.823 -0.930 0.000 1.023 62 V HN 0.734 nan 8.190 nan 0.000 0.435 63 L N 3.592 124.611 121.223 -0.339 0.000 2.343 63 L HA 0.754 5.094 4.340 -0.000 0.000 0.278 63 L C -1.176 175.577 176.870 -0.195 0.000 0.996 63 L CA -0.226 54.537 54.840 -0.128 0.000 0.831 63 L CB 1.109 43.188 42.059 0.032 0.000 1.232 63 L HN 0.659 nan 8.230 nan 0.000 0.413 64 F N 4.128 124.144 119.950 0.110 0.000 2.397 64 F HA 0.639 5.165 4.527 -0.000 0.000 0.331 64 F C 0.238 175.999 175.800 -0.065 0.000 1.090 64 F CA -0.360 57.691 58.000 0.085 0.000 1.065 64 F CB 1.530 40.660 39.000 0.216 0.000 1.184 64 F HN 0.408 nan 8.300 nan 0.000 0.499 65 K N 1.174 121.454 120.400 -0.199 0.000 2.468 65 K HA 0.792 5.112 4.320 -0.000 0.000 0.252 65 K C -1.040 174.808 176.600 -1.253 0.000 0.932 65 K CA -0.643 55.136 56.287 -0.848 0.000 0.794 65 K CB 2.141 34.242 32.500 -0.665 0.000 1.241 65 K HN 0.840 nan 8.250 nan 0.000 0.428 66 G N 1.685 109.184 108.800 -2.167 0.000 2.660 66 G HA2 0.304 4.264 3.960 -0.000 0.000 0.294 66 G HA3 0.304 4.264 3.960 -0.000 0.000 0.294 66 G C -1.789 172.420 174.900 -1.151 0.000 1.369 66 G CA -0.543 43.474 45.100 -1.805 0.000 0.912 66 G HN 0.514 nan 8.290 nan 0.000 0.479 67 Q N 0.693 120.223 119.800 -0.450 0.000 2.462 67 Q HA 0.517 4.857 4.340 -0.000 0.000 0.247 67 Q C 0.509 176.497 176.000 -0.021 0.000 1.044 67 Q CA 0.435 56.105 55.803 -0.221 0.000 0.803 67 Q CB 0.511 29.169 28.738 -0.134 0.000 1.190 67 Q HN 1.720 nan 8.270 nan 0.000 0.507 68 G N 1.156 110.004 108.800 0.081 0.000 2.828 68 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.463 68 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.463 68 G C -0.812 174.270 174.900 0.304 0.000 1.394 68 G CA -0.446 44.763 45.100 0.181 0.000 0.862 68 G HN 0.725 nan 8.290 nan 0.000 0.540 69 c N 2.121 120.835 118.600 0.190 0.000 2.547 69 c HA 0.835 5.405 4.570 -0.000 0.000 0.313 69 c C -1.452 172.696 174.090 0.097 0.000 1.191 69 c CA -0.392 56.019 56.329 0.137 0.000 1.474 69 c CB 1.927 44.459 42.510 0.036 0.000 2.081 69 c HN 0.894 nan 8.230 nan 0.000 0.476 70 P HA 0.256 nan 4.420 nan 0.000 0.297 70 P C 0.432 177.763 177.300 0.053 0.000 1.307 70 P CA -0.153 62.991 63.100 0.073 0.000 0.773 70 P CB 0.712 32.463 31.700 0.085 0.000 1.265 71 S N -2.598 113.129 115.700 0.046 0.000 2.470 71 S HA 0.009 4.478 4.470 -0.000 0.000 0.225 71 S C 0.846 175.476 174.600 0.050 0.000 1.006 71 S CA 0.446 58.670 58.200 0.040 0.000 0.934 71 S CB -1.388 61.829 63.200 0.029 0.000 0.778 71 S HN 0.433 nan 8.310 nan 0.000 0.517 72 T N 2.940 117.525 114.554 0.052 0.000 2.888 72 T HA 0.105 4.455 4.350 -0.000 0.000 0.301 72 T C -0.318 174.430 174.700 0.080 0.000 1.001 72 T CA 0.078 62.213 62.100 0.058 0.000 1.147 72 T CB 0.120 69.015 68.868 0.046 0.000 0.931 72 T HN 0.387 nan 8.240 nan 0.000 0.541 73 H N 3.308 122.365 119.070 -0.023 0.000 3.086 73 H HA 0.291 4.847 4.556 -0.000 0.000 0.265 73 H C -0.331 174.967 175.328 -0.051 0.000 1.092 73 H CA -0.240 55.780 56.048 -0.046 0.000 1.487 73 H CB -0.241 29.492 29.762 -0.048 0.000 1.514 73 H HN 0.262 nan 8.280 nan 0.000 0.497 74 V N 7.667 127.382 119.914 -0.331 0.000 2.488 74 V HA 0.128 4.247 4.120 -0.000 0.000 0.277 74 V C 0.345 176.207 176.094 -0.386 0.000 1.046 74 V CA -0.345 61.800 62.300 -0.257 0.000 0.986 74 V CB 0.650 32.364 31.823 -0.181 0.000 0.989 74 V HN 0.603 nan 8.190 nan 0.000 0.475 75 L N 6.132 127.214 121.223 -0.235 0.000 2.346 75 L HA 0.640 4.980 4.340 -0.000 0.000 0.274 75 L C -0.676 176.063 176.870 -0.217 0.000 1.007 75 L CA -0.574 54.133 54.840 -0.223 0.000 0.818 75 L CB 1.901 43.888 42.059 -0.119 0.000 1.284 75 L HN 0.418 nan 8.230 nan 0.000 0.424 76 L N 2.212 123.263 121.223 -0.287 0.000 2.346 76 L HA 0.692 5.031 4.340 -0.000 0.000 0.276 76 L C -0.063 176.702 176.870 -0.174 0.000 1.006 76 L CA -0.442 54.148 54.840 -0.417 0.000 0.817 76 L CB 2.120 43.664 42.059 -0.859 0.000 1.272 76 L HN 0.647 nan 8.230 nan 0.000 0.421 77 T N -2.004 112.534 114.554 -0.028 0.000 2.906 77 T HA 0.510 4.860 4.350 -0.000 0.000 0.295 77 T C -1.049 173.829 174.700 0.296 0.000 1.061 77 T CA -0.731 61.435 62.100 0.111 0.000 1.000 77 T CB 2.064 70.972 68.868 0.067 0.000 1.103 77 T HN 0.736 nan 8.240 nan 0.000 0.486 78 H N 0.247 119.398 119.070 0.135 0.000 2.947 78 H HA 0.518 5.074 4.556 -0.000 0.000 0.354 78 H C -1.717 173.632 175.328 0.035 0.000 1.085 78 H CA -0.671 55.450 56.048 0.123 0.000 1.253 78 H CB 2.092 31.949 29.762 0.159 0.000 1.757 78 H HN 0.809 nan 8.280 nan 0.000 0.523 79 T N 6.273 120.722 114.554 -0.175 0.000 3.032 79 T HA 0.325 4.675 4.350 -0.000 0.000 0.312 79 T C -0.305 174.216 174.700 -0.298 0.000 1.078 79 T CA -0.581 61.384 62.100 -0.225 0.000 1.028 79 T CB 1.326 70.144 68.868 -0.084 0.000 1.091 79 T HN 0.407 nan 8.240 nan 0.000 0.457 80 I N 2.434 122.809 120.570 -0.325 0.000 2.336 80 I HA 0.490 4.660 4.170 -0.000 0.000 0.292 80 I C 0.230 176.207 176.117 -0.232 0.000 0.991 80 I CA -0.277 60.837 61.300 -0.310 0.000 1.227 80 I CB 1.515 39.335 38.000 -0.300 0.000 1.366 80 I HN 0.493 nan 8.210 nan 0.000 0.466 81 S N 5.606 121.193 115.700 -0.187 0.000 2.566 81 S HA 0.553 5.023 4.470 -0.000 0.000 0.298 81 S C -0.506 174.011 174.600 -0.137 0.000 1.083 81 S CA -0.759 57.352 58.200 -0.149 0.000 0.978 81 S CB 2.169 65.312 63.200 -0.096 0.000 1.073 81 S HN 0.541 nan 8.310 nan 0.000 0.491 82 R N 1.871 122.290 120.500 -0.135 0.000 2.338 82 R HA 0.556 4.895 4.340 -0.000 0.000 0.317 82 R C -1.440 174.822 176.300 -0.062 0.000 0.968 82 R CA -0.427 55.607 56.100 -0.110 0.000 0.849 82 R CB 0.360 30.583 30.300 -0.129 0.000 1.128 82 R HN 0.608 nan 8.270 nan 0.000 0.448 83 I N 4.274 124.816 120.570 -0.047 0.000 2.330 83 I HA 0.293 4.462 4.170 -0.000 0.000 0.286 83 I C 0.215 176.320 176.117 -0.020 0.000 1.025 83 I CA -0.529 60.757 61.300 -0.023 0.000 1.197 83 I CB 1.755 39.745 38.000 -0.016 0.000 1.358 83 I HN 0.683 nan 8.210 nan 0.000 0.467 84 A N 5.239 128.057 122.820 -0.003 0.000 2.440 84 A HA 0.174 4.494 4.320 -0.000 0.000 0.251 84 A C 1.272 178.850 177.584 -0.010 0.000 1.089 84 A CA -0.183 51.854 52.037 0.000 0.000 0.779 84 A CB 0.880 19.897 19.000 0.028 0.000 1.022 84 A HN 0.687 nan 8.150 nan 0.000 0.492 85 V N 2.885 122.783 119.914 -0.026 0.000 2.370 85 V HA -0.142 3.977 4.120 -0.000 0.000 0.252 85 V C 1.371 177.419 176.094 -0.076 0.000 1.068 85 V CA 2.599 64.873 62.300 -0.044 0.000 1.061 85 V CB -0.438 31.360 31.823 -0.042 0.000 0.656 85 V HN 1.117 nan 8.190 nan 0.000 0.455 86 S N -1.803 113.845 115.700 -0.087 0.000 2.429 86 S HA 0.493 4.962 4.470 -0.000 0.000 0.302 86 S C -0.123 174.415 174.600 -0.102 0.000 1.115 86 S CA -0.054 58.016 58.200 -0.217 0.000 1.095 86 S CB 1.010 64.045 63.200 -0.275 0.000 0.987 86 S HN 0.550 nan 8.310 nan 0.000 0.474 87 Y N 0.305 120.602 120.300 -0.004 0.000 4.894 87 Y HA -0.281 4.269 4.550 -0.000 0.000 0.270 87 Y C 0.848 176.744 175.900 -0.006 0.000 0.930 87 Y CA 0.952 59.050 58.100 -0.004 0.000 1.814 87 Y CB -2.726 35.733 38.460 -0.003 0.000 1.235 87 Y HN 0.855 nan 8.280 nan 0.000 0.480 88 Q N -0.375 119.481 119.800 0.093 0.000 2.453 88 Q HA -0.191 4.149 4.340 -0.000 0.000 0.294 88 Q C 0.373 176.410 176.000 0.062 0.000 1.295 88 Q CA 1.407 57.242 55.803 0.054 0.000 0.853 88 Q CB -1.902 26.857 28.738 0.035 0.000 1.193 88 Q HN 0.755 nan 8.270 nan 0.000 0.461 89 T N -2.499 112.104 114.554 0.082 0.000 2.930 89 T HA 0.353 4.702 4.350 -0.000 0.000 0.306 89 T C 0.183 174.896 174.700 0.021 0.000 1.045 89 T CA -0.566 61.565 62.100 0.051 0.000 1.134 89 T CB 1.626 70.528 68.868 0.056 0.000 0.961 89 T HN 0.310 nan 8.240 nan 0.000 0.545 90 K N 2.261 122.665 120.400 0.007 0.000 2.394 90 K HA 0.557 4.877 4.320 -0.000 0.000 0.260 90 K C -0.848 175.740 176.600 -0.019 0.000 0.967 90 K CA -0.928 55.353 56.287 -0.011 0.000 0.855 90 K CB 1.259 33.753 32.500 -0.010 0.000 1.101 90 K HN 0.713 nan 8.250 nan 0.000 0.433 91 V N 0.865 120.758 119.914 -0.035 0.000 2.823 91 V HA 0.494 4.614 4.120 -0.000 0.000 0.312 91 V C -0.858 175.194 176.094 -0.071 0.000 1.072 91 V CA -0.995 61.282 62.300 -0.039 0.000 0.937 91 V CB 1.759 33.568 31.823 -0.025 0.000 1.013 91 V HN 0.813 nan 8.190 nan 0.000 0.430 92 N N 3.124 121.786 118.700 -0.063 0.000 2.430 92 N HA 0.424 5.164 4.740 -0.000 0.000 0.265 92 N C 0.606 176.048 175.510 -0.114 0.000 1.100 92 N CA -0.463 52.534 53.050 -0.088 0.000 0.961 92 N CB 1.651 40.104 38.487 -0.056 0.000 1.075 92 N HN 0.691 nan 8.380 nan 0.000 0.478 93 L N 2.323 123.415 121.223 -0.217 0.000 2.253 93 L HA 0.236 4.576 4.340 -0.000 0.000 0.205 93 L C 0.121 176.921 176.870 -0.117 0.000 1.078 93 L CA 0.771 55.405 54.840 -0.343 0.000 0.805 93 L CB 0.085 41.585 42.059 -0.931 0.000 0.963 93 L HN 0.382 nan 8.230 nan 0.000 0.459 94 L N -0.961 120.188 121.223 -0.122 0.000 2.464 94 L HA 0.492 4.832 4.340 -0.000 0.000 0.266 94 L C -0.803 176.009 176.870 -0.097 0.000 0.965 94 L CA -0.150 54.669 54.840 -0.035 0.000 0.833 94 L CB 2.234 44.276 42.059 -0.029 0.000 1.296 94 L HN -0.185 nan 8.230 nan 0.000 0.405 95 S N 1.597 117.269 115.700 -0.047 0.000 2.535 95 S HA 0.939 5.408 4.470 -0.000 0.000 0.272 95 S C -1.593 173.009 174.600 0.002 0.000 1.149 95 S CA -0.048 58.121 58.200 -0.053 0.000 0.888 95 S CB 1.977 65.158 63.200 -0.031 0.000 1.110 95 S HN 0.855 nan 8.310 nan 0.000 0.463 96 A N 3.133 125.970 122.820 0.028 0.000 2.609 96 A HA 0.905 5.225 4.320 -0.000 0.000 0.291 96 A C -1.730 175.906 177.584 0.088 0.000 1.096 96 A CA -0.631 51.448 52.037 0.071 0.000 0.684 96 A CB 1.117 20.181 19.000 0.107 0.000 1.282 96 A HN 0.769 nan 8.150 nan 0.000 0.412 97 I N 0.154 120.764 120.570 0.067 0.000 2.686 97 I HA 0.499 4.669 4.170 -0.000 0.000 0.295 97 I C -0.450 175.675 176.117 0.014 0.000 1.114 97 I CA -0.529 60.791 61.300 0.034 0.000 1.038 97 I CB 2.600 40.606 38.000 0.010 0.000 1.238 97 I HN 0.615 nan 8.210 nan 0.000 0.420 98 K N 2.371 122.746 120.400 -0.043 0.000 2.435 98 K HA 0.604 4.924 4.320 -0.000 0.000 0.251 98 K C -1.082 175.399 176.600 -0.198 0.000 0.954 98 K CA -0.714 55.521 56.287 -0.088 0.000 0.820 98 K CB 2.474 34.941 32.500 -0.055 0.000 1.292 98 K HN 0.683 nan 8.250 nan 0.000 0.436 99 S N 1.091 116.660 115.700 -0.219 0.000 2.622 99 S HA 0.277 4.747 4.470 -0.000 0.000 0.283 99 S C -1.813 172.533 174.600 -0.422 0.000 1.197 99 S CA -1.096 56.903 58.200 -0.334 0.000 1.146 99 S CB 1.098 64.172 63.200 -0.210 0.000 1.007 99 S HN 0.465 nan 8.310 nan 0.000 0.478 100 P HA 0.188 nan 4.420 nan 0.000 0.236 100 P C -0.297 176.495 177.300 -0.847 0.000 1.177 100 P CA 0.082 62.627 63.100 -0.925 0.000 0.773 100 P CB 0.007 30.531 31.700 -1.960 0.000 0.878 101 c N 0.669 118.883 118.600 -0.643 0.000 2.396 101 c HA 0.402 4.972 4.570 -0.000 0.000 0.321 101 c C 0.950 174.932 174.090 -0.180 0.000 1.233 101 c CA -0.383 55.692 56.329 -0.424 0.000 1.440 101 c CB 1.986 44.265 42.510 -0.386 0.000 2.110 101 c HN 0.160 nan 8.230 nan 0.000 0.473 102 Q N 1.059 120.807 119.800 -0.087 0.000 2.164 102 Q HA 0.231 4.571 4.340 -0.000 0.000 0.226 102 Q C 0.218 176.224 176.000 0.010 0.000 0.813 102 Q CA 0.175 55.983 55.803 0.008 0.000 0.978 102 Q CB 0.926 29.660 28.738 -0.007 0.000 1.149 102 Q HN 0.784 nan 8.270 nan 0.000 0.489 103 R N 0.743 121.242 120.500 -0.002 0.000 2.522 103 R HA 0.174 4.514 4.340 -0.000 0.000 0.273 103 R C -1.250 175.059 176.300 0.015 0.000 1.133 103 R CA -0.199 55.906 56.100 0.009 0.000 0.969 103 R CB 1.400 31.704 30.300 0.006 0.000 1.235 103 R HN -0.058 nan 8.270 nan 0.000 0.433 104 E N 2.270 122.484 120.200 0.023 0.000 2.414 104 E HA 0.021 4.371 4.350 -0.000 0.000 0.263 104 E C -0.721 175.899 176.600 0.034 0.000 1.000 104 E CA 0.272 56.691 56.400 0.032 0.000 0.914 104 E CB 0.762 30.480 29.700 0.030 0.000 0.948 104 E HN 0.493 nan 8.360 nan 0.000 0.444 105 T N 7.344 121.925 114.554 0.045 0.000 2.793 105 T HA 0.111 4.461 4.350 -0.000 0.000 0.289 105 T C -2.193 172.527 174.700 0.033 0.000 0.956 105 T CA -0.984 61.142 62.100 0.043 0.000 1.177 105 T CB 0.373 69.273 68.868 0.054 0.000 0.897 105 T HN 0.392 nan 8.240 nan 0.000 0.533 106 P HA 0.162 nan 4.420 nan 0.000 0.272 106 P C 0.151 177.463 177.300 0.019 0.000 1.223 106 P CA -0.520 62.592 63.100 0.020 0.000 0.784 106 P CB 0.487 32.197 31.700 0.017 0.000 0.923 107 E N 0.824 121.034 120.200 0.016 0.000 2.502 107 E HA 0.155 4.505 4.350 -0.000 0.000 0.261 107 E C 1.199 177.807 176.600 0.012 0.000 0.974 107 E CA 1.046 57.454 56.400 0.014 0.000 0.936 107 E CB -0.257 29.450 29.700 0.011 0.000 0.926 107 E HN 0.808 nan 8.360 nan 0.000 0.459 108 G N 1.654 110.461 108.800 0.011 0.000 2.205 108 G HA2 -0.322 3.637 3.960 -0.000 0.000 0.261 108 G HA3 -0.322 3.637 3.960 -0.000 0.000 0.261 108 G C 0.270 175.177 174.900 0.012 0.000 0.980 108 G CA 0.152 45.258 45.100 0.010 0.000 0.632 108 G HN 0.801 nan 8.290 nan 0.000 0.533 109 A N -0.112 122.717 122.820 0.015 0.000 2.282 109 A HA 0.736 5.056 4.320 -0.000 0.000 0.319 109 A C 0.349 177.944 177.584 0.019 0.000 1.121 109 A CA 0.369 52.417 52.037 0.017 0.000 0.836 109 A CB 0.692 19.703 19.000 0.020 0.000 1.146 109 A HN 0.663 nan 8.150 nan 0.000 0.494 110 E N 1.021 121.233 120.200 0.019 0.000 2.493 110 E HA 0.291 4.641 4.350 -0.000 0.000 0.255 110 E C 0.136 176.752 176.600 0.027 0.000 0.999 110 E CA -0.038 56.374 56.400 0.020 0.000 0.934 110 E CB 0.375 30.087 29.700 0.020 0.000 0.940 110 E HN 0.682 nan 8.360 nan 0.000 0.473 111 A N 6.566 129.400 122.820 0.023 0.000 2.539 111 A HA 0.117 4.437 4.320 -0.000 0.000 0.306 111 A C -0.249 177.351 177.584 0.027 0.000 1.392 111 A CA -0.480 51.576 52.037 0.032 0.000 1.060 111 A CB 0.175 19.189 19.000 0.023 0.000 1.134 111 A HN 0.451 nan 8.150 nan 0.000 0.542 112 K N 3.627 124.057 120.400 0.051 0.000 2.379 112 K HA 0.225 4.545 4.320 -0.000 0.000 0.284 112 K C -2.566 174.061 176.600 0.044 0.000 1.044 112 K CA -1.781 54.539 56.287 0.055 0.000 0.974 112 K CB 0.518 33.065 32.500 0.079 0.000 0.962 112 K HN 0.412 nan 8.250 nan 0.000 0.474 113 P HA -0.006 nan 4.420 nan 0.000 0.265 113 P C -0.394 176.887 177.300 -0.032 0.000 1.193 113 P CA 0.178 63.198 63.100 -0.134 0.000 0.765 113 P CB 0.233 31.899 31.700 -0.056 0.000 0.823 114 W N 2.674 123.860 121.300 -0.189 0.000 2.799 114 W HA 0.626 5.286 4.660 -0.001 0.000 0.349 114 W C -1.926 174.417 176.519 -0.293 0.000 1.100 114 W CA -1.041 56.229 57.345 -0.125 0.000 1.174 114 W CB 0.622 30.013 29.460 -0.115 0.000 1.427 114 W HN 0.274 nan 8.180 nan 0.000 0.547 115 Y N 0.543 121.061 120.300 0.363 0.000 2.504 115 Y HA 0.306 4.856 4.550 0.000 0.000 0.344 115 Y C -0.282 175.811 175.900 0.321 0.000 1.023 115 Y CA -0.910 57.352 58.100 0.268 0.000 1.020 115 Y CB 2.451 40.983 38.460 0.120 0.000 1.282 115 Y HN 0.267 nan 8.280 nan 0.000 0.454 116 E N 4.103 124.602 120.200 0.498 0.000 2.432 116 E HA 0.263 4.613 4.350 -0.000 0.000 0.272 116 E C -3.060 173.756 176.600 0.359 0.000 0.937 116 E CA -1.926 54.701 56.400 0.378 0.000 0.812 116 E CB 2.298 32.192 29.700 0.322 0.000 1.377 116 E HN 0.237 nan 8.360 nan 0.000 0.399 117 P HA 0.471 nan 4.420 nan 0.000 0.286 117 P C -0.160 177.264 177.300 0.208 0.000 1.261 117 P CA -0.497 62.715 63.100 0.187 0.000 0.821 117 P CB 1.471 33.270 31.700 0.165 0.000 1.013 118 I N 2.554 123.233 120.570 0.180 0.000 2.533 118 I HA 0.334 4.504 4.170 -0.000 0.000 0.290 118 I C -0.854 175.431 176.117 0.280 0.000 1.056 118 I CA -0.952 60.501 61.300 0.254 0.000 1.057 118 I CB 2.133 40.336 38.000 0.338 0.000 1.240 118 I HN 0.336 nan 8.210 nan 0.000 0.423 119 Y N 6.781 127.193 120.300 0.186 0.000 2.393 119 Y HA 0.716 5.266 4.550 0.000 0.000 0.341 119 Y C -1.291 174.722 175.900 0.188 0.000 0.988 119 Y CA -0.574 57.642 58.100 0.193 0.000 1.078 119 Y CB 1.465 40.027 38.460 0.170 0.000 1.203 119 Y HN 0.357 nan 8.280 nan 0.000 0.453 120 L N 5.199 126.289 121.223 -0.222 0.000 2.386 120 L HA 0.893 5.233 4.340 -0.000 0.000 0.271 120 L C -0.363 176.461 176.870 -0.076 0.000 0.993 120 L CA -0.971 53.828 54.840 -0.068 0.000 0.819 120 L CB 2.317 44.267 42.059 -0.182 0.000 1.294 120 L HN 0.849 nan 8.230 nan 0.000 0.414 121 G N 0.791 109.705 108.800 0.190 0.000 2.752 121 G HA2 0.664 4.623 3.960 -0.000 0.000 0.298 121 G HA3 0.664 4.623 3.960 -0.000 0.000 0.298 121 G C -1.285 173.792 174.900 0.296 0.000 1.434 121 G CA -0.135 45.146 45.100 0.302 0.000 1.004 121 G HN 0.887 nan 8.290 nan 0.000 0.560 122 G N -1.015 107.984 108.800 0.331 0.000 2.576 122 G HA2 0.643 4.603 3.960 -0.000 0.000 0.290 122 G HA3 0.643 4.603 3.960 -0.000 0.000 0.290 122 G C -1.640 173.346 174.900 0.143 0.000 1.442 122 G CA -0.442 44.778 45.100 0.201 0.000 0.792 122 G HN 1.152 nan 8.290 nan 0.000 0.491 123 V N 0.541 120.330 119.914 -0.208 0.000 2.394 123 V HA 0.738 4.858 4.120 -0.000 0.000 0.282 123 V C -0.821 174.953 176.094 -0.532 0.000 1.031 123 V CA -0.289 61.919 62.300 -0.154 0.000 0.881 123 V CB 0.545 32.303 31.823 -0.109 0.000 0.982 123 V HN 0.523 nan 8.190 nan 0.000 0.451 124 F N 1.870 121.884 119.950 0.107 0.000 2.588 124 F HA 0.540 5.067 4.527 -0.000 0.000 0.310 124 F C -0.044 175.831 175.800 0.124 0.000 1.082 124 F CA -0.940 57.117 58.000 0.094 0.000 0.929 124 F CB 2.084 41.129 39.000 0.075 0.000 1.254 124 F HN 0.360 nan 8.300 nan 0.000 0.455 125 Q N 2.809 122.764 119.800 0.259 0.000 2.295 125 Q HA 0.630 4.970 4.340 -0.000 0.000 0.259 125 Q C -1.750 174.374 176.000 0.207 0.000 0.976 125 Q CA 0.214 56.140 55.803 0.205 0.000 0.923 125 Q CB 0.653 29.468 28.738 0.128 0.000 1.185 125 Q HN 0.646 nan 8.270 nan 0.000 0.410 126 L N 2.511 123.860 121.223 0.211 0.000 2.333 126 L HA 0.622 4.962 4.340 -0.000 0.000 0.263 126 L C -0.132 176.798 176.870 0.100 0.000 1.014 126 L CA -1.206 53.701 54.840 0.111 0.000 0.820 126 L CB 2.083 44.135 42.059 -0.010 0.000 1.352 126 L HN 0.527 nan 8.230 nan 0.000 0.421 127 E N 0.941 121.164 120.200 0.039 0.000 2.212 127 E HA 0.251 4.601 4.350 -0.000 0.000 0.270 127 E C -0.883 175.723 176.600 0.010 0.000 0.956 127 E CA -0.898 55.523 56.400 0.035 0.000 0.825 127 E CB 2.024 31.735 29.700 0.019 0.000 1.167 127 E HN 0.319 nan 8.360 nan 0.000 0.400 128 K N 0.096 120.509 120.400 0.022 0.000 2.511 128 K HA 0.058 4.377 4.320 -0.000 0.000 0.280 128 K C 0.832 177.421 176.600 -0.018 0.000 1.008 128 K CA 1.272 57.564 56.287 0.008 0.000 1.050 128 K CB -0.132 32.377 32.500 0.016 0.000 0.889 128 K HN 0.697 nan 8.250 nan 0.000 0.484 129 G N 2.974 111.754 108.800 -0.034 0.000 2.179 129 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.260 129 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.260 129 G C -0.310 174.558 174.900 -0.053 0.000 0.977 129 G CA 0.264 45.339 45.100 -0.042 0.000 0.641 129 G HN 0.754 nan 8.290 nan 0.000 0.533 130 D N 0.607 120.968 120.400 -0.065 0.000 2.443 130 D HA 0.425 5.064 4.640 -0.000 0.000 0.239 130 D C 1.103 177.349 176.300 -0.091 0.000 1.136 130 D CA 0.391 54.347 54.000 -0.073 0.000 0.879 130 D CB 0.413 41.162 40.800 -0.084 0.000 1.195 130 D HN 0.463 nan 8.370 nan 0.000 0.443 131 R N 1.482 121.940 120.500 -0.069 0.000 2.589 131 R HA 0.613 4.953 4.340 -0.000 0.000 0.293 131 R C -0.589 175.679 176.300 -0.052 0.000 0.963 131 R CA -0.837 55.227 56.100 -0.060 0.000 0.905 131 R CB 1.391 31.673 30.300 -0.030 0.000 1.144 131 R HN 0.269 nan 8.270 nan 0.000 0.459 132 L N 1.720 122.927 121.223 -0.027 0.000 2.333 132 L HA 0.456 4.796 4.340 -0.000 0.000 0.280 132 L C -0.188 176.774 176.870 0.154 0.000 1.004 132 L CA -0.638 54.226 54.840 0.039 0.000 0.820 132 L CB 2.030 44.122 42.059 0.056 0.000 1.247 132 L HN 0.717 nan 8.230 nan 0.000 0.416 133 S N 1.791 117.507 115.700 0.027 0.000 2.532 133 S HA 0.886 5.356 4.470 -0.000 0.000 0.301 133 S C -0.543 173.857 174.600 -0.332 0.000 1.083 133 S CA -0.751 57.428 58.200 -0.035 0.000 1.025 133 S CB 2.251 65.451 63.200 0.001 0.000 1.056 133 S HN 0.680 nan 8.310 nan 0.000 0.494 134 A N 2.267 124.762 122.820 -0.542 0.000 2.310 134 A HA 0.728 5.048 4.320 -0.000 0.000 0.304 134 A C -0.390 177.197 177.584 0.005 0.000 1.231 134 A CA -0.668 51.014 52.037 -0.592 0.000 0.799 134 A CB 0.543 18.672 19.000 -1.451 0.000 1.162 134 A HN 0.873 nan 8.150 nan 0.000 0.486 135 E N 1.343 121.567 120.200 0.040 0.000 2.336 135 E HA 0.725 5.075 4.350 -0.000 0.000 0.267 135 E C -0.788 175.917 176.600 0.175 0.000 0.906 135 E CA -0.733 55.723 56.400 0.093 0.000 0.781 135 E CB 2.707 32.431 29.700 0.040 0.000 1.261 135 E HN 0.744 nan 8.360 nan 0.000 0.436 136 I N -1.155 119.503 120.570 0.147 0.000 3.042 136 I HA 0.436 4.605 4.170 -0.000 0.000 0.310 136 I C 0.425 176.642 176.117 0.168 0.000 1.117 136 I CA -1.014 60.427 61.300 0.235 0.000 1.003 136 I CB 1.782 39.961 38.000 0.297 0.000 1.228 136 I HN 0.420 nan 8.210 nan 0.000 0.443 137 N N 1.750 120.552 118.700 0.170 0.000 2.424 137 N HA 0.017 4.756 4.740 -0.000 0.000 0.178 137 N C 0.239 175.808 175.510 0.099 0.000 1.060 137 N CA 0.341 53.447 53.050 0.094 0.000 0.901 137 N CB 0.164 38.681 38.487 0.050 0.000 0.979 137 N HN 0.545 nan 8.380 nan 0.000 0.451 138 R N 1.076 121.690 120.500 0.190 0.000 2.629 138 R HA 0.304 4.644 4.340 -0.000 0.000 0.277 138 R C -1.978 174.502 176.300 0.300 0.000 1.637 138 R CA -1.573 54.644 56.100 0.195 0.000 1.663 138 R CB 1.104 31.531 30.300 0.212 0.000 1.228 138 R HN 0.187 nan 8.270 nan 0.000 0.632 139 P HA -0.128 nan 4.420 nan 0.000 0.226 139 P C 0.514 177.873 177.300 0.098 0.000 1.153 139 P CA 0.918 64.098 63.100 0.134 0.000 0.777 139 P CB 0.353 32.085 31.700 0.053 0.000 0.794 140 D N -1.189 119.216 120.400 0.009 0.000 2.269 140 D HA -0.187 4.453 4.640 -0.000 0.000 0.208 140 D C 1.023 177.258 176.300 -0.108 0.000 0.963 140 D CA 0.959 54.895 54.000 -0.108 0.000 0.864 140 D CB -0.961 39.702 40.800 -0.230 0.000 0.936 140 D HN 0.194 nan 8.370 nan 0.000 0.505 141 Y N 0.004 120.359 120.300 0.092 0.000 2.458 141 Y HA 0.294 4.844 4.550 -0.000 0.000 0.256 141 Y C 0.632 176.596 175.900 0.107 0.000 1.159 141 Y CA -1.050 57.100 58.100 0.084 0.000 1.261 141 Y CB -0.068 38.529 38.460 0.227 0.000 1.119 141 Y HN -0.075 nan 8.280 nan 0.000 0.524 142 L N 1.564 122.908 121.223 0.200 0.000 2.410 142 L HA 0.122 4.462 4.340 -0.000 0.000 0.273 142 L C -0.198 176.559 176.870 -0.187 0.000 1.144 142 L CA 0.174 55.019 54.840 0.007 0.000 0.863 142 L CB 0.339 42.448 42.059 0.083 0.000 1.140 142 L HN -0.005 nan 8.230 nan 0.000 0.463 143 D N 4.514 124.814 120.400 -0.166 0.000 2.485 143 D HA 0.173 4.813 4.640 -0.000 0.000 0.221 143 D C -0.200 176.040 176.300 -0.099 0.000 1.112 143 D CA -0.244 53.635 54.000 -0.200 0.000 0.911 143 D CB 0.006 40.777 40.800 -0.049 0.000 1.019 143 D HN 0.355 nan 8.370 nan 0.000 0.516 144 F N 1.158 121.086 119.950 -0.036 0.000 2.698 144 F HA 0.561 5.087 4.527 -0.000 0.000 0.304 144 F C 1.291 177.092 175.800 0.001 0.000 1.108 144 F CA -0.770 57.215 58.000 -0.025 0.000 1.263 144 F CB -0.524 38.434 39.000 -0.071 0.000 1.013 144 F HN 0.200 nan 8.300 nan 0.000 0.532 145 A N -0.161 122.659 122.820 0.000 0.000 1.854 145 A HA 0.051 4.370 4.320 -0.000 0.000 0.214 145 A C 1.286 178.924 177.584 0.091 0.000 1.192 145 A CA 0.889 52.956 52.037 0.050 0.000 0.611 145 A CB -0.323 18.653 19.000 -0.041 0.000 0.832 145 A HN 0.288 nan 8.150 nan 0.000 0.442 146 E N 1.100 121.344 120.200 0.074 0.000 2.313 146 E HA 0.334 4.684 4.350 -0.000 0.000 0.272 146 E C 0.111 176.781 176.600 0.116 0.000 1.038 146 E CA 0.087 56.536 56.400 0.082 0.000 0.863 146 E CB 1.145 30.881 29.700 0.059 0.000 1.060 146 E HN 0.429 nan 8.360 nan 0.000 0.402 147 S N 0.008 115.774 115.700 0.110 0.000 2.585 147 S HA 0.425 4.894 4.470 -0.000 0.000 0.273 147 S C 1.090 175.782 174.600 0.153 0.000 1.339 147 S CA 0.173 58.452 58.200 0.133 0.000 1.028 147 S CB 1.016 64.278 63.200 0.104 0.000 0.906 147 S HN 0.797 nan 8.310 nan 0.000 0.528 148 G N 1.888 110.814 108.800 0.210 0.000 2.176 148 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.253 148 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.253 148 G C 0.579 175.714 174.900 0.391 0.000 0.979 148 G CA 0.568 45.823 45.100 0.258 0.000 0.641 148 G HN 0.725 nan 8.290 nan 0.000 0.530 149 Q N -1.023 118.971 119.800 0.324 0.000 2.373 149 Q HA 0.384 4.724 4.340 -0.000 0.000 0.210 149 Q C 0.429 176.544 176.000 0.192 0.000 0.913 149 Q CA 1.158 57.113 55.803 0.254 0.000 0.911 149 Q CB 1.145 29.977 28.738 0.158 0.000 1.040 149 Q HN 0.478 nan 8.270 nan 0.000 0.521 150 V N 1.385 121.448 119.914 0.248 0.000 2.569 150 V HA 0.416 4.536 4.120 -0.000 0.000 0.301 150 V C -1.241 175.082 176.094 0.383 0.000 1.044 150 V CA -0.982 61.395 62.300 0.129 0.000 0.874 150 V CB 0.830 32.689 31.823 0.061 0.000 1.002 150 V HN 0.240 nan 8.190 nan 0.000 0.424 151 Y N 3.322 123.849 120.300 0.379 0.000 2.689 151 Y HA 0.878 5.428 4.550 -0.000 0.000 0.333 151 Y C -1.807 174.077 175.900 -0.028 0.000 1.208 151 Y CA -1.972 56.254 58.100 0.211 0.000 1.055 151 Y CB 1.673 40.150 38.460 0.027 0.000 1.304 151 Y HN 0.486 nan 8.280 nan 0.000 0.455 152 F N 1.093 120.742 119.950 -0.501 0.000 2.651 152 F HA 0.821 5.348 4.527 -0.001 0.000 0.329 152 F C -0.899 174.413 175.800 -0.814 0.000 1.186 152 F CA -0.911 56.572 58.000 -0.861 0.000 1.046 152 F CB 1.698 39.663 39.000 -1.725 0.000 1.296 152 F HN 1.033 nan 8.300 nan 0.000 0.497 153 G N 5.333 113.475 108.800 -1.095 0.000 2.694 153 G HA2 0.745 4.705 3.960 -0.000 0.000 0.290 153 G HA3 0.745 4.705 3.960 -0.000 0.000 0.290 153 G C -1.800 172.566 174.900 -0.890 0.000 1.386 153 G CA -0.778 43.690 45.100 -1.053 0.000 0.872 153 G HN 1.021 nan 8.290 nan 0.000 0.475 154 I N -2.304 118.042 120.570 -0.372 0.000 2.894 154 I HA 0.801 4.971 4.170 -0.000 0.000 0.302 154 I C -1.530 174.671 176.117 0.139 0.000 1.188 154 I CA -1.473 59.788 61.300 -0.065 0.000 1.014 154 I CB 2.598 40.529 38.000 -0.115 0.000 1.242 154 I HN 0.385 nan 8.210 nan 0.000 0.430 155 I N 3.884 124.599 120.570 0.242 0.000 2.512 155 I HA 0.560 4.730 4.170 -0.000 0.000 0.287 155 I C 0.253 176.416 176.117 0.077 0.000 1.069 155 I CA -0.777 60.625 61.300 0.170 0.000 1.056 155 I CB 2.005 40.094 38.000 0.148 0.000 1.229 155 I HN 0.826 nan 8.210 nan 0.000 0.429 156 A N 7.326 130.091 122.820 -0.091 0.000 2.477 156 A HA 0.615 4.935 4.320 -0.000 0.000 0.246 156 A C -0.096 177.322 177.584 -0.278 0.000 1.078 156 A CA 0.059 51.769 52.037 -0.544 0.000 0.770 156 A CB 0.293 18.951 19.000 -0.570 0.000 1.011 156 A HN 0.706 nan 8.150 nan 0.000 0.494 157 L N 0.000 121.052 121.223 -0.286 0.000 2.949 157 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 157 L CA 0.000 54.756 54.840 -0.140 0.000 0.813 157 L CB 0.000 42.007 42.059 -0.087 0.000 0.961 157 L HN 0.000 nan 8.230 nan 0.000 0.502