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 2gch_1_F DATA FIRST_RESID 16 DATA SEQUENCE IVNGEEAVPG SWPWQVSLQD KTGFHFcGGS LINENWVVTA AHcGVTTSDV DATA SEQUENCE VVAGEFDQGS SSEKIQKLKI AKVFKNSKYN SLTINNDITL LKLSTAASFS DATA SEQUENCE QTVSAVCLPS ASDDFAAGTT CVTTGWGLTR Y 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.107 176.117 -0.016 0.000 1.063 16 I CA 0.000 61.279 61.300 -0.036 0.000 1.566 16 I CB 0.000 37.954 38.000 -0.077 0.000 1.214 17 V N 6.722 126.632 119.914 -0.005 0.000 2.389 17 V HA 0.345 4.467 4.120 0.003 0.000 0.264 17 V C 0.933 177.026 176.094 -0.002 0.000 1.049 17 V CA 0.025 62.330 62.300 0.008 0.000 0.932 17 V CB 0.719 32.553 31.823 0.019 0.000 1.011 17 V HN 0.968 nan 8.190 nan 0.000 0.475 18 N N 2.892 121.593 118.700 0.001 0.000 2.999 18 N HA -0.129 4.613 4.740 0.003 0.000 0.242 18 N C 0.540 176.044 175.510 -0.009 0.000 1.016 18 N CA 1.015 54.065 53.050 -0.001 0.000 0.894 18 N CB -0.733 37.754 38.487 -0.000 0.000 1.113 18 N HN 0.859 nan 8.380 nan 0.000 0.555 19 G N -0.118 108.672 108.800 -0.018 0.000 2.525 19 G HA2 0.575 4.537 3.960 0.003 0.000 0.287 19 G HA3 0.575 4.537 3.960 0.003 0.000 0.287 19 G C -0.227 174.666 174.900 -0.012 0.000 1.350 19 G CA -0.218 44.866 45.100 -0.027 0.000 1.039 19 G HN 0.297 nan 8.290 nan 0.000 0.513 20 E N -1.055 119.140 120.200 -0.008 0.000 2.369 20 E HA 0.370 4.722 4.350 0.003 0.000 0.270 20 E C -0.955 175.660 176.600 0.025 0.000 0.909 20 E CA -0.787 55.622 56.400 0.014 0.000 0.775 20 E CB 2.311 32.027 29.700 0.028 0.000 1.270 20 E HN 0.470 nan 8.360 nan 0.000 0.445 21 E N 0.729 120.960 120.200 0.051 0.000 2.344 21 E HA 0.318 4.670 4.350 0.003 0.000 0.270 21 E C -0.725 175.953 176.600 0.130 0.000 1.021 21 E CA -0.306 56.158 56.400 0.107 0.000 0.887 21 E CB 0.699 30.488 29.700 0.148 0.000 0.997 21 E HN 0.534 nan 8.360 nan 0.000 0.429 22 A N 3.219 126.155 122.820 0.194 0.000 2.287 22 A HA 0.281 4.603 4.320 0.003 0.000 0.273 22 A C -0.323 177.252 177.584 -0.014 0.000 1.091 22 A CA -0.641 51.498 52.037 0.169 0.000 0.817 22 A CB 0.734 19.906 19.000 0.286 0.000 1.069 22 A HN 0.474 nan 8.150 nan 0.000 0.492 23 V N 2.672 122.506 119.914 -0.133 0.000 2.555 23 V HA 0.215 4.337 4.120 0.003 0.000 0.286 23 V C -2.002 173.803 176.094 -0.481 0.000 1.044 23 V CA -1.063 61.050 62.300 -0.311 0.000 1.026 23 V CB 0.616 32.273 31.823 -0.278 0.000 0.981 23 V HN 0.759 nan 8.190 nan 0.000 0.480 24 P HA 0.173 nan 4.420 nan 0.000 0.266 24 P C 0.915 177.973 177.300 -0.404 0.000 1.215 24 P CA 1.088 63.669 63.100 -0.864 0.000 0.763 24 P CB 0.658 31.775 31.700 -0.972 0.000 0.806 25 G N 3.203 111.849 108.800 -0.257 0.000 2.179 25 G HA2 -0.315 3.647 3.960 0.003 0.000 0.260 25 G HA3 -0.315 3.647 3.960 0.003 0.000 0.260 25 G C 1.031 175.723 174.900 -0.347 0.000 0.977 25 G CA 0.505 45.471 45.100 -0.224 0.000 0.641 25 G HN 0.548 nan 8.290 nan 0.000 0.533 26 S N -1.734 113.670 115.700 -0.494 0.000 2.489 26 S HA 0.118 4.589 4.470 0.003 0.000 0.228 26 S C 0.757 174.620 174.600 -1.229 0.000 0.995 26 S CA 0.851 58.570 58.200 -0.802 0.000 0.934 26 S CB -0.210 62.429 63.200 -0.936 0.000 0.771 26 S HN 0.653 nan 8.310 nan 0.000 0.522 27 W N 2.473 123.445 121.300 -0.548 0.000 1.950 27 W HA 0.421 5.083 4.660 0.003 0.000 0.289 27 W C -2.055 173.925 176.519 -0.898 0.000 0.883 27 W CA -2.103 54.678 57.345 -0.942 0.000 2.031 27 W CB 0.898 29.976 29.460 -0.637 0.000 2.266 27 W HN 0.080 nan 8.180 nan 0.000 0.400 28 P HA -0.206 nan 4.420 nan 0.000 0.221 28 P C 0.977 178.167 177.300 -0.183 0.000 1.145 28 P CA 1.722 64.612 63.100 -0.350 0.000 0.795 28 P CB 0.051 31.579 31.700 -0.286 0.000 0.775 29 W N 0.160 121.470 121.300 0.017 0.000 2.905 29 W HA 0.269 4.930 4.660 0.003 0.000 0.251 29 W C 0.765 177.331 176.519 0.078 0.000 1.305 29 W CA -0.450 56.907 57.345 0.021 0.000 1.465 29 W CB -1.655 27.824 29.460 0.033 0.000 1.122 29 W HN -0.098 nan 8.180 nan 0.000 0.659 30 Q N 2.853 122.673 119.800 0.034 0.000 2.297 30 Q HA 0.327 4.669 4.340 0.003 0.000 0.267 30 Q C -0.220 175.919 176.000 0.231 0.000 1.006 30 Q CA -0.272 55.616 55.803 0.141 0.000 0.896 30 Q CB 1.068 29.806 28.738 -0.000 0.000 1.186 30 Q HN 0.241 nan 8.270 nan 0.000 0.392 31 V N 0.945 121.015 119.914 0.261 0.000 3.019 31 V HA 0.842 4.964 4.120 0.003 0.000 0.317 31 V C -0.618 175.652 176.094 0.293 0.000 1.094 31 V CA -0.788 61.654 62.300 0.236 0.000 1.000 31 V CB 2.033 33.938 31.823 0.138 0.000 1.060 31 V HN 0.711 nan 8.190 nan 0.000 0.443 32 S N 2.437 118.210 115.700 0.122 0.000 2.478 32 S HA 0.702 5.173 4.470 0.003 0.000 0.312 32 S C -0.786 173.710 174.600 -0.174 0.000 1.094 32 S CA -0.712 57.494 58.200 0.009 0.000 1.081 32 S CB 0.560 63.592 63.200 -0.280 0.000 1.007 32 S HN 0.767 nan 8.310 nan 0.000 0.475 33 L N 5.160 126.132 121.223 -0.420 0.000 2.257 33 L HA 0.487 4.829 4.340 0.003 0.000 0.290 33 L C 0.139 176.520 176.870 -0.815 0.000 1.044 33 L CA -0.436 54.023 54.840 -0.636 0.000 0.810 33 L CB 1.218 42.746 42.059 -0.885 0.000 1.193 33 L HN 0.626 nan 8.230 nan 0.000 0.425 34 Q N 1.734 121.363 119.800 -0.286 0.000 2.306 34 Q HA 0.335 4.677 4.340 0.003 0.000 0.265 34 Q C -1.019 175.194 176.000 0.356 0.000 1.022 34 Q CA -1.046 54.763 55.803 0.010 0.000 0.853 34 Q CB 2.554 31.283 28.738 -0.016 0.000 1.327 34 Q HN 0.595 nan 8.270 nan 0.000 0.449 35 D N 0.214 120.888 120.400 0.456 0.000 2.478 35 D HA 0.010 4.652 4.640 0.003 0.000 0.269 35 D C 0.724 177.116 176.300 0.153 0.000 1.232 35 D CA -0.597 53.566 54.000 0.270 0.000 1.059 35 D CB 0.554 41.426 40.800 0.119 0.000 1.104 35 D HN 0.556 nan 8.370 nan 0.000 0.566 36 K N -1.301 119.148 120.400 0.083 0.000 2.360 36 K HA -0.114 4.207 4.320 0.003 0.000 0.201 36 K C 1.121 177.754 176.600 0.054 0.000 1.046 36 K CA 1.004 57.324 56.287 0.054 0.000 0.945 36 K CB -0.587 31.929 32.500 0.027 0.000 0.750 36 K HN 0.302 nan 8.250 nan 0.000 0.464 37 T N 0.562 115.159 114.554 0.071 0.000 3.072 37 T HA 0.058 4.410 4.350 0.003 0.000 0.266 37 T C 1.065 175.822 174.700 0.096 0.000 1.127 37 T CA 1.034 63.175 62.100 0.068 0.000 1.107 37 T CB -0.231 68.676 68.868 0.065 0.000 0.910 37 T HN 0.697 nan 8.240 nan 0.000 0.513 38 G N 1.219 110.089 108.800 0.116 0.000 2.136 38 G HA2 -0.245 3.717 3.960 0.003 0.000 0.242 38 G HA3 -0.245 3.717 3.960 0.003 0.000 0.242 38 G C 0.005 175.002 174.900 0.162 0.000 0.989 38 G CA -0.164 44.996 45.100 0.101 0.000 0.682 38 G HN 0.543 nan 8.290 nan 0.000 0.522 39 F N 2.297 122.287 119.950 0.066 0.000 2.445 39 F HA 0.591 5.120 4.527 0.003 0.000 0.359 39 F C 0.861 176.755 175.800 0.156 0.000 1.101 39 F CA -1.458 56.602 58.000 0.100 0.000 1.177 39 F CB 0.421 39.482 39.000 0.102 0.000 1.110 39 F HN 0.282 nan 8.300 nan 0.000 0.522 40 H N 7.309 126.110 119.070 -0.450 0.000 3.082 40 H HA 0.122 4.679 4.556 0.003 0.000 0.275 40 H C 0.071 175.012 175.328 -0.646 0.000 1.032 40 H CA 0.727 56.468 56.048 -0.511 0.000 1.477 40 H CB 0.085 29.562 29.762 -0.474 0.000 1.520 40 H HN 0.614 nan 8.280 nan 0.000 0.521 41 F N 1.014 120.457 119.950 -0.846 0.000 2.747 41 F HA 0.403 4.932 4.527 0.003 0.000 0.305 41 F C -0.218 175.342 175.800 -0.400 0.000 1.065 41 F CA -0.722 56.991 58.000 -0.478 0.000 1.230 41 F CB 0.022 38.971 39.000 -0.085 0.000 1.027 41 F HN 0.383 nan 8.300 nan 0.000 0.607 42 c N 0.864 118.769 118.600 -1.157 0.000 3.241 42 c HA 0.830 5.401 4.570 0.003 0.000 0.312 42 c C 0.659 174.427 174.090 -0.537 0.000 1.350 42 c CA -0.544 55.403 56.329 -0.637 0.000 1.415 42 c CB 1.198 43.462 42.510 -0.410 0.000 1.770 42 c HN 0.682 nan 8.230 nan 0.000 0.466 43 G N -0.103 108.612 108.800 -0.142 0.000 2.521 43 G HA2 0.785 4.747 3.960 0.003 0.000 0.323 43 G HA3 0.785 4.747 3.960 0.003 0.000 0.323 43 G C -0.387 174.511 174.900 -0.003 0.000 1.211 43 G CA 0.120 45.268 45.100 0.080 0.000 0.979 43 G HN 1.309 nan 8.290 nan 0.000 0.490 44 G N -1.571 107.272 108.800 0.071 0.000 2.608 44 G HA2 0.556 4.518 3.960 0.003 0.000 0.291 44 G HA3 0.556 4.518 3.960 0.003 0.000 0.291 44 G C -1.333 173.651 174.900 0.140 0.000 1.425 44 G CA -0.342 44.800 45.100 0.069 0.000 0.787 44 G HN 0.860 nan 8.290 nan 0.000 0.484 45 S N -0.529 115.258 115.700 0.146 0.000 2.557 45 S HA 0.558 5.030 4.470 0.003 0.000 0.291 45 S C -0.507 174.208 174.600 0.191 0.000 1.116 45 S CA -0.509 57.815 58.200 0.207 0.000 0.992 45 S CB 1.560 64.855 63.200 0.158 0.000 1.028 45 S HN 0.543 nan 8.310 nan 0.000 0.484 46 L N 3.650 125.022 121.223 0.247 0.000 2.290 46 L HA 0.436 4.778 4.340 0.003 0.000 0.284 46 L C 1.082 178.094 176.870 0.237 0.000 1.078 46 L CA -0.218 54.784 54.840 0.269 0.000 0.815 46 L CB 0.638 42.888 42.059 0.319 0.000 1.162 46 L HN 0.798 nan 8.230 nan 0.000 0.435 47 I N -0.028 120.687 120.570 0.243 0.000 4.070 47 I HA 0.273 4.445 4.170 0.003 0.000 0.328 47 I C 0.433 176.688 176.117 0.230 0.000 1.298 47 I CA -0.151 61.250 61.300 0.170 0.000 1.173 47 I CB 0.049 38.102 38.000 0.089 0.000 1.051 47 I HN 0.755 nan 8.210 nan 0.000 0.409 48 N N 1.183 120.085 118.700 0.337 0.000 3.395 48 N HA 0.008 4.750 4.740 0.003 0.000 0.293 48 N C -0.516 175.137 175.510 0.239 0.000 1.489 48 N CA -0.409 52.823 53.050 0.303 0.000 0.871 48 N CB 0.378 38.966 38.487 0.168 0.000 1.649 48 N HN 0.081 nan 8.380 nan 0.000 0.501 49 E N -0.338 119.762 120.200 -0.166 0.000 2.502 49 E HA 0.090 4.442 4.350 0.003 0.000 0.194 49 E C -0.126 176.441 176.600 -0.055 0.000 1.062 49 E CA 0.438 56.655 56.400 -0.304 0.000 0.867 49 E CB -0.226 29.136 29.700 -0.564 0.000 0.888 49 E HN 0.396 nan 8.360 nan 0.000 0.510 50 N N -0.399 118.339 118.700 0.063 0.000 2.118 50 N HA 0.091 4.833 4.740 0.003 0.000 0.226 50 N C -1.201 174.183 175.510 -0.209 0.000 1.305 50 N CA 0.053 53.058 53.050 -0.074 0.000 0.890 50 N CB 0.606 39.047 38.487 -0.076 0.000 1.118 50 N HN 0.085 nan 8.380 nan 0.000 0.511 51 W N 0.605 121.942 121.300 0.062 0.000 2.998 51 W HA 0.567 5.229 4.660 0.004 0.000 0.335 51 W C -0.628 175.946 176.519 0.092 0.000 1.110 51 W CA -0.586 56.800 57.345 0.069 0.000 1.230 51 W CB 1.311 30.792 29.460 0.035 0.000 1.405 51 W HN -0.427 nan 8.180 nan 0.000 0.493 52 V N 4.005 124.106 119.914 0.312 0.000 2.540 52 V HA 0.576 4.698 4.120 0.003 0.000 0.302 52 V C -0.365 175.852 176.094 0.206 0.000 1.035 52 V CA -1.177 61.254 62.300 0.219 0.000 0.873 52 V CB 1.633 33.542 31.823 0.144 0.000 0.992 52 V HN 0.371 nan 8.190 nan 0.000 0.428 53 V N 2.007 122.010 119.914 0.148 0.000 2.435 53 V HA 0.919 5.041 4.120 0.003 0.000 0.290 53 V C -0.267 175.864 176.094 0.061 0.000 1.030 53 V CA 0.156 62.516 62.300 0.099 0.000 0.881 53 V CB 1.300 33.158 31.823 0.058 0.000 0.983 53 V HN 0.912 nan 8.190 nan 0.000 0.445 54 T N 2.990 117.566 114.554 0.037 0.000 2.618 54 T HA 0.807 5.159 4.350 0.003 0.000 0.286 54 T C -0.359 174.316 174.700 -0.042 0.000 1.027 54 T CA 0.021 62.116 62.100 -0.009 0.000 1.063 54 T CB 1.691 70.547 68.868 -0.021 0.000 1.440 54 T HN 1.543 nan 8.240 nan 0.000 0.505 55 A N 0.359 123.117 122.820 -0.103 0.000 2.301 55 A HA 0.732 5.054 4.320 0.003 0.000 0.312 55 A C 1.300 178.742 177.584 -0.236 0.000 1.182 55 A CA 0.172 52.107 52.037 -0.169 0.000 0.826 55 A CB 0.510 19.358 19.000 -0.252 0.000 1.134 55 A HN 1.098 nan 8.150 nan 0.000 0.501 56 A N 1.141 123.770 122.820 -0.318 0.000 2.015 56 A HA -0.120 4.202 4.320 0.003 0.000 0.219 56 A C 1.725 179.059 177.584 -0.417 0.000 1.163 56 A CA 1.649 53.398 52.037 -0.479 0.000 0.646 56 A CB -0.887 17.476 19.000 -1.061 0.000 0.806 56 A HN 1.072 nan 8.150 nan 0.000 0.448 57 H N -2.146 116.735 119.070 -0.316 0.000 2.546 57 H HA -0.027 4.532 4.556 0.003 0.000 0.277 57 H C 1.663 177.003 175.328 0.020 0.000 1.004 57 H CA 1.148 57.156 56.048 -0.067 0.000 1.231 57 H CB -0.640 29.166 29.762 0.073 0.000 1.382 57 H HN 0.395 nan 8.280 nan 0.000 0.580 58 c N 1.108 119.524 118.600 -0.307 0.000 2.432 58 c HA 0.089 4.661 4.570 0.003 0.000 0.282 58 c C 1.978 176.103 174.090 0.058 0.000 1.388 58 c CA 1.111 57.383 56.329 -0.094 0.000 1.777 58 c CB -1.193 41.293 42.510 -0.040 0.000 1.882 58 c HN 0.934 nan 8.230 nan 0.000 0.520 59 G N 0.792 109.600 108.800 0.013 0.000 2.295 59 G HA2 -0.211 3.751 3.960 0.003 0.000 0.287 59 G HA3 -0.211 3.751 3.960 0.003 0.000 0.287 59 G C 0.002 174.911 174.900 0.015 0.000 1.055 59 G CA 0.282 45.389 45.100 0.012 0.000 0.922 59 G HN 0.446 nan 8.290 nan 0.000 0.503 60 V N 0.905 120.865 119.914 0.078 0.000 2.694 60 V HA 0.483 4.605 4.120 0.003 0.000 0.306 60 V C 1.257 177.379 176.094 0.047 0.000 1.054 60 V CA 0.847 63.224 62.300 0.129 0.000 1.161 60 V CB 0.771 32.687 31.823 0.156 0.000 0.916 60 V HN 0.966 nan 8.190 nan 0.000 0.490 61 T N -0.149 114.431 114.554 0.043 0.000 2.883 61 T HA 0.364 4.716 4.350 0.003 0.000 0.284 61 T C 0.960 175.666 174.700 0.011 0.000 1.041 61 T CA 0.080 62.182 62.100 0.003 0.000 1.007 61 T CB 1.595 70.449 68.868 -0.024 0.000 1.220 61 T HN 0.759 nan 8.240 nan 0.000 0.552 62 T N -1.826 112.721 114.554 -0.012 0.000 3.160 62 T HA 0.072 4.423 4.350 0.003 0.000 0.257 62 T C 1.531 176.229 174.700 -0.003 0.000 1.147 62 T CA 0.481 62.572 62.100 -0.015 0.000 1.064 62 T CB -0.621 68.225 68.868 -0.036 0.000 0.949 62 T HN 0.433 nan 8.240 nan 0.000 0.526 63 S N 1.217 116.918 115.700 0.002 0.000 2.558 63 S HA 0.121 4.593 4.470 0.003 0.000 0.217 63 S C 0.407 175.027 174.600 0.033 0.000 0.975 63 S CA -0.247 57.957 58.200 0.007 0.000 0.912 63 S CB -0.078 63.119 63.200 -0.004 0.000 0.776 63 S HN 0.578 nan 8.310 nan 0.000 0.526 64 D N 1.239 121.676 120.400 0.061 0.000 2.354 64 D HA 0.376 5.017 4.640 0.003 0.000 0.247 64 D C -0.213 176.138 176.300 0.085 0.000 1.138 64 D CA -0.024 54.056 54.000 0.133 0.000 0.958 64 D CB 1.639 42.588 40.800 0.248 0.000 1.144 64 D HN 0.079 nan 8.370 nan 0.000 0.458 65 V N -0.078 119.887 119.914 0.085 0.000 2.876 65 V HA 0.453 4.575 4.120 0.003 0.000 0.312 65 V C -1.145 174.944 176.094 -0.008 0.000 1.085 65 V CA -0.598 61.719 62.300 0.029 0.000 0.945 65 V CB 2.137 33.972 31.823 0.021 0.000 1.017 65 V HN 0.221 nan 8.190 nan 0.000 0.428 66 V N 6.444 126.352 119.914 -0.010 0.000 2.350 66 V HA 0.443 4.565 4.120 0.003 0.000 0.276 66 V C -0.122 175.967 176.094 -0.009 0.000 1.028 66 V CA -0.367 61.923 62.300 -0.017 0.000 0.860 66 V CB 1.565 33.395 31.823 0.011 0.000 0.990 66 V HN 0.737 nan 8.190 nan 0.000 0.453 67 V N 5.139 125.037 119.914 -0.027 0.000 2.350 67 V HA 0.763 4.885 4.120 0.003 0.000 0.276 67 V C 0.474 176.577 176.094 0.016 0.000 1.028 67 V CA -0.325 61.959 62.300 -0.027 0.000 0.860 67 V CB 1.243 33.013 31.823 -0.089 0.000 0.990 67 V HN 0.946 nan 8.190 nan 0.000 0.453 68 A N 3.355 126.203 122.820 0.046 0.000 2.330 68 A HA 0.812 5.134 4.320 0.003 0.000 0.329 68 A C 0.994 178.623 177.584 0.075 0.000 1.135 68 A CA -0.107 51.980 52.037 0.083 0.000 0.817 68 A CB 1.196 20.259 19.000 0.105 0.000 1.269 68 A HN 2.014 nan 8.150 nan 0.000 0.469 69 G N 0.102 108.957 108.800 0.090 0.000 2.273 69 G HA2 -0.198 3.764 3.960 0.003 0.000 0.280 69 G HA3 -0.198 3.764 3.960 0.003 0.000 0.280 69 G C -0.017 174.952 174.900 0.115 0.000 1.047 69 G CA 0.862 46.011 45.100 0.082 0.000 0.869 69 G HN 1.050 nan 8.290 nan 0.000 0.502 70 E N -1.663 118.638 120.200 0.168 0.000 2.212 70 E HA 0.747 5.098 4.350 0.003 0.000 0.270 70 E C 0.572 177.407 176.600 0.391 0.000 0.956 70 E CA -1.061 55.443 56.400 0.173 0.000 0.825 70 E CB 0.750 30.442 29.700 -0.013 0.000 1.167 70 E HN 0.250 nan 8.360 nan 0.000 0.400 71 F N 1.910 121.990 119.950 0.217 0.000 2.347 71 F HA 0.305 4.834 4.527 0.002 0.000 0.266 71 F C -0.102 175.901 175.800 0.338 0.000 0.884 71 F CA -0.075 58.097 58.000 0.288 0.000 1.123 71 F CB 0.518 39.586 39.000 0.113 0.000 1.098 71 F HN 0.397 nan 8.300 nan 0.000 0.803 72 D N 1.441 121.726 120.400 -0.192 0.000 2.373 72 D HA 0.187 4.829 4.640 0.003 0.000 0.227 72 D C 0.422 176.617 176.300 -0.174 0.000 1.091 72 D CA 0.081 53.904 54.000 -0.296 0.000 0.840 72 D CB 1.636 42.327 40.800 -0.183 0.000 1.060 72 D HN 0.429 nan 8.370 nan 0.000 0.502 73 Q N 1.809 121.471 119.800 -0.230 0.000 2.369 73 Q HA 0.064 4.406 4.340 0.003 0.000 0.206 73 Q C 1.369 177.269 176.000 -0.165 0.000 0.963 73 Q CA 0.482 56.114 55.803 -0.285 0.000 0.894 73 Q CB 0.478 28.937 28.738 -0.466 0.000 0.965 73 Q HN 0.489 nan 8.270 nan 0.000 0.475 74 G N 0.216 108.946 108.800 -0.116 0.000 3.518 74 G HA2 0.114 4.075 3.960 0.003 0.000 0.273 74 G HA3 0.114 4.075 3.960 0.003 0.000 0.273 74 G C -0.311 174.561 174.900 -0.047 0.000 1.199 74 G CA -0.170 44.888 45.100 -0.070 0.000 0.899 74 G HN 0.032 nan 8.290 nan 0.000 0.533 75 S N -0.873 114.799 115.700 -0.046 0.000 2.501 75 S HA 0.555 5.027 4.470 0.003 0.000 0.301 75 S C 0.994 175.586 174.600 -0.014 0.000 1.096 75 S CA -0.514 57.676 58.200 -0.016 0.000 1.063 75 S CB 1.773 64.975 63.200 0.004 0.000 1.042 75 S HN 0.046 nan 8.310 nan 0.000 0.494 76 S N 1.898 117.596 115.700 -0.003 0.000 2.512 76 S HA 0.065 4.536 4.470 0.003 0.000 0.216 76 S C 1.125 175.728 174.600 0.006 0.000 1.006 76 S CA 0.097 58.296 58.200 -0.002 0.000 0.915 76 S CB 0.413 63.612 63.200 -0.001 0.000 0.824 76 S HN 0.797 nan 8.310 nan 0.000 0.497 77 S N 1.158 116.866 115.700 0.013 0.000 2.582 77 S HA 0.280 4.752 4.470 0.003 0.000 0.234 77 S C 0.040 174.655 174.600 0.025 0.000 0.961 77 S CA -0.443 57.768 58.200 0.018 0.000 0.953 77 S CB 0.064 63.276 63.200 0.019 0.000 0.800 77 S HN 0.343 nan 8.310 nan 0.000 0.471 78 E N 2.269 122.486 120.200 0.029 0.000 2.277 78 E HA 0.193 4.545 4.350 0.003 0.000 0.274 78 E C -0.267 176.352 176.600 0.030 0.000 1.022 78 E CA -0.464 55.960 56.400 0.041 0.000 0.853 78 E CB 0.911 30.645 29.700 0.056 0.000 1.086 78 E HN 0.259 nan 8.360 nan 0.000 0.397 79 K N 5.501 125.920 120.400 0.032 0.000 2.231 79 K HA 0.180 4.502 4.320 0.003 0.000 0.255 79 K C -0.085 176.534 176.600 0.031 0.000 1.108 79 K CA -0.275 56.027 56.287 0.026 0.000 0.997 79 K CB -0.384 32.130 32.500 0.023 0.000 1.549 79 K HN 0.486 nan 8.250 nan 0.000 0.419 80 I N -0.313 120.272 120.570 0.025 0.000 2.823 80 I HA 0.193 4.365 4.170 0.003 0.000 0.290 80 I C -0.484 175.649 176.117 0.026 0.000 1.091 80 I CA -0.764 60.551 61.300 0.024 0.000 1.365 80 I CB 0.747 38.748 38.000 0.001 0.000 1.427 80 I HN 0.443 nan 8.210 nan 0.000 0.583 81 Q N 3.531 123.350 119.800 0.033 0.000 2.341 81 Q HA 0.395 4.736 4.340 0.003 0.000 0.268 81 Q C -1.347 174.667 176.000 0.024 0.000 1.013 81 Q CA -0.734 55.090 55.803 0.035 0.000 0.798 81 Q CB 2.195 30.967 28.738 0.058 0.000 1.253 81 Q HN 0.529 nan 8.270 nan 0.000 0.457 82 K N 3.512 123.920 120.400 0.013 0.000 2.262 82 K HA 0.403 4.725 4.320 0.003 0.000 0.282 82 K C -0.698 175.908 176.600 0.010 0.000 1.066 82 K CA -0.163 56.127 56.287 0.006 0.000 0.901 82 K CB 0.797 33.296 32.500 -0.001 0.000 1.089 82 K HN 0.356 nan 8.250 nan 0.000 0.476 83 L N 3.127 124.357 121.223 0.011 0.000 2.329 83 L HA 0.388 4.730 4.340 0.003 0.000 0.279 83 L C 0.208 177.078 176.870 -0.000 0.000 1.014 83 L CA -0.986 53.859 54.840 0.008 0.000 0.814 83 L CB 1.346 43.417 42.059 0.019 0.000 1.257 83 L HN 0.386 nan 8.230 nan 0.000 0.424 84 K N 2.885 123.280 120.400 -0.008 0.000 2.202 84 K HA 0.467 4.789 4.320 0.003 0.000 0.264 84 K C -0.620 175.964 176.600 -0.026 0.000 1.010 84 K CA -0.366 55.913 56.287 -0.014 0.000 0.940 84 K CB 1.391 33.881 32.500 -0.016 0.000 0.983 84 K HN 0.454 nan 8.250 nan 0.000 0.475 85 I N 2.133 122.688 120.570 -0.024 0.000 2.321 85 I HA 0.067 4.239 4.170 0.003 0.000 0.291 85 I C 0.945 177.028 176.117 -0.057 0.000 0.998 85 I CA -0.114 61.163 61.300 -0.038 0.000 1.227 85 I CB 1.675 39.666 38.000 -0.015 0.000 1.368 85 I HN 0.776 nan 8.210 nan 0.000 0.466 86 A N 6.593 129.361 122.820 -0.086 0.000 1.911 86 A HA 0.204 4.526 4.320 0.003 0.000 0.212 86 A C 0.878 178.398 177.584 -0.106 0.000 1.189 86 A CA 0.959 52.942 52.037 -0.089 0.000 0.639 86 A CB 0.355 19.292 19.000 -0.105 0.000 0.839 86 A HN 0.665 nan 8.150 nan 0.000 0.449 87 K N -0.642 119.679 120.400 -0.132 0.000 2.562 87 K HA 0.510 4.832 4.320 0.003 0.000 0.267 87 K C -2.018 174.445 176.600 -0.228 0.000 0.938 87 K CA -0.487 55.668 56.287 -0.219 0.000 0.840 87 K CB 2.665 34.986 32.500 -0.300 0.000 1.390 87 K HN -0.014 nan 8.250 nan 0.000 0.428 88 V N 3.050 122.793 119.914 -0.286 0.000 2.357 88 V HA 0.478 4.600 4.120 0.003 0.000 0.284 88 V C -0.938 174.994 176.094 -0.269 0.000 1.018 88 V CA -0.708 61.497 62.300 -0.159 0.000 0.841 88 V CB 0.518 32.301 31.823 -0.066 0.000 0.991 88 V HN 0.532 nan 8.190 nan 0.000 0.437 89 F N 3.755 123.766 119.950 0.102 0.000 2.366 89 F HA 0.467 4.995 4.527 0.002 0.000 0.366 89 F C 0.379 176.226 175.800 0.078 0.000 1.096 89 F CA -0.689 57.376 58.000 0.109 0.000 1.060 89 F CB 1.426 40.525 39.000 0.165 0.000 1.282 89 F HN 0.421 nan 8.300 nan 0.000 0.450 90 K N 3.267 123.782 120.400 0.192 0.000 2.276 90 K HA 0.172 4.494 4.320 0.003 0.000 0.285 90 K C 0.235 176.929 176.600 0.155 0.000 1.062 90 K CA -0.657 55.703 56.287 0.123 0.000 0.918 90 K CB 0.612 33.163 32.500 0.086 0.000 1.055 90 K HN 0.487 nan 8.250 nan 0.000 0.477 91 N N 2.869 121.649 118.700 0.134 0.000 2.301 91 N HA -0.125 4.617 4.740 0.003 0.000 0.267 91 N C 0.235 175.843 175.510 0.163 0.000 1.304 91 N CA 0.642 53.774 53.050 0.137 0.000 0.851 91 N CB 0.676 39.229 38.487 0.109 0.000 1.070 91 N HN 0.730 nan 8.380 nan 0.000 0.483 92 S N 3.095 118.877 115.700 0.135 0.000 2.595 92 S HA -0.010 4.462 4.470 0.003 0.000 0.235 92 S C 0.953 175.617 174.600 0.106 0.000 0.974 92 S CA 0.491 58.765 58.200 0.123 0.000 0.942 92 S CB -0.048 63.209 63.200 0.094 0.000 0.766 92 S HN 0.633 nan 8.310 nan 0.000 0.536 93 K N 0.294 120.761 120.400 0.111 0.000 2.404 93 K HA 0.101 4.422 4.320 0.003 0.000 0.194 93 K C -0.109 176.556 176.600 0.108 0.000 1.023 93 K CA -0.299 56.038 56.287 0.084 0.000 1.094 93 K CB -0.081 32.460 32.500 0.067 0.000 0.841 93 K HN 0.530 nan 8.250 nan 0.000 0.523 94 Y N 3.236 123.562 120.300 0.042 0.000 2.632 94 Y HA -0.036 4.516 4.550 0.004 0.000 0.329 94 Y C -0.078 175.846 175.900 0.040 0.000 1.174 94 Y CA -0.559 57.569 58.100 0.046 0.000 1.469 94 Y CB 0.097 38.593 38.460 0.060 0.000 1.242 94 Y HN -0.056 nan 8.280 nan 0.000 0.540 95 N N 3.852 122.214 118.700 -0.564 0.000 2.511 95 N HA 0.061 4.803 4.740 0.003 0.000 0.249 95 N C 0.386 175.436 175.510 -0.766 0.000 0.971 95 N CA 0.347 53.093 53.050 -0.507 0.000 0.938 95 N CB 1.277 39.638 38.487 -0.211 0.000 1.131 95 N HN 0.772 nan 8.380 nan 0.000 0.505 96 S N 3.306 118.546 115.700 -0.767 0.000 2.453 96 S HA -0.065 4.407 4.470 0.003 0.000 0.231 96 S C 1.701 176.197 174.600 -0.174 0.000 1.005 96 S CA 0.337 58.269 58.200 -0.446 0.000 0.949 96 S CB -0.008 63.079 63.200 -0.188 0.000 0.774 96 S HN 0.436 nan 8.310 nan 0.000 0.510 97 L N 2.335 123.462 121.223 -0.162 0.000 2.072 97 L HA 0.046 4.388 4.340 0.003 0.000 0.205 97 L C 2.832 179.659 176.870 -0.072 0.000 1.079 97 L CA 2.126 56.914 54.840 -0.087 0.000 0.752 97 L CB -0.881 41.133 42.059 -0.074 0.000 0.906 97 L HN 0.689 nan 8.230 nan 0.000 0.436 98 T N -4.695 109.805 114.554 -0.090 0.000 3.001 98 T HA 0.241 4.592 4.350 0.003 0.000 0.251 98 T C 0.971 175.656 174.700 -0.024 0.000 1.040 98 T CA 0.104 62.175 62.100 -0.049 0.000 0.985 98 T CB 0.280 69.124 68.868 -0.039 0.000 1.011 98 T HN 0.161 nan 8.240 nan 0.000 0.509 99 I N 0.731 121.279 120.570 -0.037 0.000 5.719 99 I HA -0.221 3.950 4.170 0.003 0.000 0.126 99 I C 0.037 176.252 176.117 0.165 0.000 1.816 99 I CA 0.098 61.475 61.300 0.130 0.000 2.038 99 I CB -2.750 35.307 38.000 0.095 0.000 3.381 99 I HN 0.523 nan 8.210 nan 0.000 0.169 100 N N 2.709 121.451 118.700 0.069 0.000 2.515 100 N HA 0.166 4.907 4.740 0.003 0.000 0.279 100 N C 0.554 176.176 175.510 0.187 0.000 1.164 100 N CA -0.094 53.010 53.050 0.091 0.000 0.982 100 N CB 0.599 39.104 38.487 0.030 0.000 1.170 100 N HN 0.289 nan 8.380 nan 0.000 0.474 101 N N 1.774 120.573 118.700 0.165 0.000 2.727 101 N HA -0.199 4.543 4.740 0.003 0.000 0.251 101 N C -1.291 174.386 175.510 0.278 0.000 1.040 101 N CA 0.599 53.759 53.050 0.185 0.000 0.712 101 N CB -1.088 37.493 38.487 0.157 0.000 0.912 101 N HN 0.662 nan 8.380 nan 0.000 0.545 102 D N 1.231 121.759 120.400 0.214 0.000 2.713 102 D HA 0.409 5.051 4.640 0.003 0.000 0.229 102 D C -0.093 176.195 176.300 -0.020 0.000 1.136 102 D CA -0.101 53.955 54.000 0.093 0.000 1.010 102 D CB -0.154 40.773 40.800 0.211 0.000 1.084 102 D HN 0.502 nan 8.370 nan 0.000 0.495 103 I N 0.633 121.174 120.570 -0.049 0.000 2.619 103 I HA 0.426 4.598 4.170 0.003 0.000 0.292 103 I C -1.242 174.852 176.117 -0.039 0.000 1.100 103 I CA -0.309 60.972 61.300 -0.032 0.000 1.043 103 I CB 2.131 40.138 38.000 0.011 0.000 1.239 103 I HN -0.081 nan 8.210 nan 0.000 0.420 104 T N 7.364 121.908 114.554 -0.015 0.000 2.921 104 T HA 0.528 4.880 4.350 0.003 0.000 0.297 104 T C -0.772 173.999 174.700 0.118 0.000 1.013 104 T CA -0.399 61.727 62.100 0.043 0.000 0.990 104 T CB 1.547 70.421 68.868 0.011 0.000 1.023 104 T HN 0.344 nan 8.240 nan 0.000 0.447 105 L N 3.554 124.914 121.223 0.229 0.000 2.343 105 L HA 0.663 5.005 4.340 0.003 0.000 0.275 105 L C -0.739 176.388 176.870 0.427 0.000 1.056 105 L CA -0.883 54.161 54.840 0.339 0.000 0.804 105 L CB 1.089 43.374 42.059 0.377 0.000 1.203 105 L HN 0.389 nan 8.230 nan 0.000 0.440 106 L N 2.728 124.168 121.223 0.362 0.000 2.356 106 L HA 0.475 4.817 4.340 0.003 0.000 0.277 106 L C -0.498 176.383 176.870 0.019 0.000 0.996 106 L CA -0.830 54.132 54.840 0.204 0.000 0.822 106 L CB 1.735 43.852 42.059 0.097 0.000 1.256 106 L HN 0.375 nan 8.230 nan 0.000 0.413 107 K N 3.756 124.013 120.400 -0.239 0.000 2.276 107 K HA 0.518 4.840 4.320 0.003 0.000 0.285 107 K C -0.815 175.550 176.600 -0.392 0.000 1.062 107 K CA -0.077 55.734 56.287 -0.793 0.000 0.918 107 K CB 0.496 32.649 32.500 -0.579 0.000 1.055 107 K HN 0.470 nan 8.250 nan 0.000 0.477 108 L N 3.242 124.242 121.223 -0.371 0.000 2.399 108 L HA 0.240 4.582 4.340 0.003 0.000 0.266 108 L C 1.105 177.875 176.870 -0.167 0.000 1.114 108 L CA -0.458 54.272 54.840 -0.184 0.000 0.804 108 L CB 1.562 43.554 42.059 -0.111 0.000 1.146 108 L HN 0.774 nan 8.230 nan 0.000 0.451 109 S N -0.903 114.737 115.700 -0.101 0.000 2.425 109 S HA -0.063 4.409 4.470 0.003 0.000 0.225 109 S C 0.822 175.384 174.600 -0.064 0.000 1.024 109 S CA 0.574 58.727 58.200 -0.079 0.000 0.951 109 S CB -0.010 63.160 63.200 -0.051 0.000 0.796 109 S HN 0.764 nan 8.310 nan 0.000 0.498 110 T N 1.775 116.297 114.554 -0.054 0.000 2.815 110 T HA 0.655 5.007 4.350 0.003 0.000 0.289 110 T C -0.271 174.407 174.700 -0.036 0.000 1.000 110 T CA -0.752 61.326 62.100 -0.036 0.000 0.958 110 T CB 0.832 69.689 68.868 -0.020 0.000 0.944 110 T HN 0.300 nan 8.240 nan 0.000 0.442 111 A N 4.051 126.845 122.820 -0.043 0.000 2.561 111 A HA 0.553 4.875 4.320 0.003 0.000 0.234 111 A C 1.009 178.583 177.584 -0.016 0.000 1.055 111 A CA 0.181 52.187 52.037 -0.051 0.000 0.756 111 A CB -0.431 18.530 19.000 -0.064 0.000 0.986 111 A HN 1.354 nan 8.150 nan 0.000 0.505 112 A N 2.240 125.060 122.820 0.001 0.000 2.371 112 A HA 0.513 4.835 4.320 0.003 0.000 0.257 112 A C 0.739 178.374 177.584 0.084 0.000 1.089 112 A CA 0.420 52.520 52.037 0.105 0.000 0.794 112 A CB 0.213 19.386 19.000 0.288 0.000 1.029 112 A HN 1.517 nan 8.150 nan 0.000 0.488 113 S N 2.077 117.873 115.700 0.159 0.000 2.404 113 S HA 0.515 4.987 4.470 0.003 0.000 0.309 113 S C -0.653 174.143 174.600 0.326 0.000 1.076 113 S CA -0.568 57.724 58.200 0.154 0.000 1.095 113 S CB -0.665 62.588 63.200 0.089 0.000 0.972 113 S HN 0.363 nan 8.310 nan 0.000 0.484 114 F N 4.208 124.184 119.950 0.044 0.000 2.543 114 F HA 0.316 4.844 4.527 0.002 0.000 0.375 114 F C 1.406 177.228 175.800 0.036 0.000 1.075 114 F CA -0.492 57.538 58.000 0.050 0.000 1.225 114 F CB 0.418 39.454 39.000 0.059 0.000 1.099 114 F HN 0.714 nan 8.300 nan 0.000 0.561 115 S N 2.408 118.204 115.700 0.160 0.000 3.331 115 S HA 0.301 4.773 4.470 0.003 0.000 0.316 115 S C 0.670 175.277 174.600 0.012 0.000 1.104 115 S CA -0.655 57.588 58.200 0.073 0.000 0.977 115 S CB 1.464 64.695 63.200 0.051 0.000 1.370 115 S HN 0.531 nan 8.310 nan 0.000 0.731 116 Q N 0.433 120.226 119.800 -0.013 0.000 2.331 116 Q HA 0.064 4.405 4.340 0.003 0.000 0.203 116 Q C 1.262 177.211 176.000 -0.085 0.000 0.944 116 Q CA 1.495 57.272 55.803 -0.044 0.000 0.892 116 Q CB -0.091 28.622 28.738 -0.042 0.000 0.983 116 Q HN 0.897 nan 8.270 nan 0.000 0.482 117 T N -3.405 111.106 114.554 -0.071 0.000 3.084 117 T HA 0.335 4.687 4.350 0.003 0.000 0.270 117 T C -0.174 174.469 174.700 -0.095 0.000 1.008 117 T CA -0.368 61.677 62.100 -0.092 0.000 0.900 117 T CB 0.824 69.660 68.868 -0.053 0.000 1.084 117 T HN -0.054 nan 8.240 nan 0.000 0.538 118 V N 2.488 122.333 119.914 -0.116 0.000 2.445 118 V HA 0.661 4.783 4.120 0.003 0.000 0.283 118 V C -0.521 175.249 176.094 -0.540 0.000 1.014 118 V CA -0.613 61.578 62.300 -0.182 0.000 0.852 118 V CB 1.113 32.928 31.823 -0.013 0.000 1.021 118 V HN 0.627 nan 8.190 nan 0.000 0.435 119 S N 2.732 118.046 115.700 -0.644 0.000 2.794 119 S HA 0.972 5.444 4.470 0.003 0.000 0.299 119 S C -0.366 173.981 174.600 -0.421 0.000 1.179 119 S CA -0.544 57.140 58.200 -0.860 0.000 0.838 119 S CB 2.070 65.115 63.200 -0.258 0.000 1.206 119 S HN 1.091 nan 8.310 nan 0.000 0.523 120 A N 0.289 123.055 122.820 -0.091 0.000 2.325 120 A HA 0.821 5.143 4.320 0.003 0.000 0.333 120 A C -0.348 177.281 177.584 0.076 0.000 1.155 120 A CA -0.835 51.294 52.037 0.153 0.000 0.814 120 A CB 1.173 20.365 19.000 0.319 0.000 1.206 120 A HN 0.907 nan 8.150 nan 0.000 0.482 121 V N 1.249 121.072 119.914 -0.152 0.000 2.904 121 V HA 0.358 4.480 4.120 0.003 0.000 0.305 121 V C 0.179 176.094 176.094 -0.298 0.000 1.067 121 V CA -0.511 61.400 62.300 -0.647 0.000 1.044 121 V CB 1.048 32.198 31.823 -1.121 0.000 1.050 121 V HN 1.024 nan 8.190 nan 0.000 0.475 122 C N 5.599 124.714 119.300 -0.308 0.000 2.466 122 C HA 0.493 4.955 4.460 0.003 0.000 0.379 122 C C 0.204 175.115 174.990 -0.132 0.000 1.251 122 C CA -0.819 58.113 59.018 -0.144 0.000 2.263 122 C CB -0.025 27.662 27.740 -0.090 0.000 2.511 122 C HN 0.722 nan 8.230 nan 0.000 0.573 123 L N 4.511 125.690 121.223 -0.074 0.000 2.325 123 L HA 0.465 4.807 4.340 0.003 0.000 0.279 123 L C -1.312 175.551 176.870 -0.012 0.000 1.054 123 L CA -0.992 53.813 54.840 -0.058 0.000 0.804 123 L CB 0.943 42.969 42.059 -0.055 0.000 1.200 123 L HN 0.619 nan 8.230 nan 0.000 0.436 124 P HA 0.237 nan 4.420 nan 0.000 0.282 124 P C -0.752 176.580 177.300 0.053 0.000 1.287 124 P CA -0.532 62.629 63.100 0.101 0.000 0.792 124 P CB 1.031 32.883 31.700 0.254 0.000 1.163 125 S N -0.908 114.823 115.700 0.051 0.000 2.562 125 S HA 0.357 4.829 4.470 0.003 0.000 0.275 125 S C 1.406 176.022 174.600 0.027 0.000 1.281 125 S CA -0.048 58.163 58.200 0.018 0.000 1.045 125 S CB 0.991 64.188 63.200 -0.006 0.000 0.962 125 S HN 0.577 nan 8.310 nan 0.000 0.503 126 A N 2.397 125.223 122.820 0.011 0.000 2.076 126 A HA -0.087 4.234 4.320 0.003 0.000 0.220 126 A C 2.073 179.665 177.584 0.013 0.000 1.160 126 A CA 1.837 53.883 52.037 0.014 0.000 0.653 126 A CB -0.635 18.366 19.000 0.002 0.000 0.801 126 A HN 0.823 nan 8.150 nan 0.000 0.455 127 S N -0.619 115.080 115.700 -0.002 0.000 2.501 127 S HA 0.050 4.522 4.470 0.003 0.000 0.220 127 S C 0.092 174.666 174.600 -0.042 0.000 0.997 127 S CA -0.138 58.051 58.200 -0.018 0.000 0.919 127 S CB -0.259 62.925 63.200 -0.028 0.000 0.778 127 S HN 0.390 nan 8.310 nan 0.000 0.523 128 D N 2.841 123.213 120.400 -0.046 0.000 2.455 128 D HA 0.339 4.981 4.640 0.003 0.000 0.241 128 D C -0.806 175.375 176.300 -0.198 0.000 1.138 128 D CA 0.551 54.462 54.000 -0.148 0.000 0.877 128 D CB 0.538 41.269 40.800 -0.115 0.000 1.187 128 D HN 0.194 nan 8.370 nan 0.000 0.451 129 D N 1.061 121.244 120.400 -0.362 0.000 2.303 129 D HA 0.278 4.920 4.640 0.003 0.000 0.236 129 D C -1.040 174.954 176.300 -0.509 0.000 1.068 129 D CA -0.446 53.375 54.000 -0.298 0.000 0.830 129 D CB 0.318 41.013 40.800 -0.174 0.000 1.109 129 D HN 0.115 nan 8.370 nan 0.000 0.496 130 F N 2.312 122.256 119.950 -0.010 0.000 2.366 130 F HA 0.503 5.032 4.527 0.003 0.000 0.366 130 F C 0.704 176.500 175.800 -0.006 0.000 1.096 130 F CA -1.008 56.987 58.000 -0.009 0.000 1.060 130 F CB 1.351 40.344 39.000 -0.012 0.000 1.282 130 F HN 0.307 nan 8.300 nan 0.000 0.450 131 A N 2.597 125.470 122.820 0.090 0.000 2.462 131 A HA 0.615 4.937 4.320 0.003 0.000 0.243 131 A C 0.379 178.004 177.584 0.068 0.000 1.076 131 A CA -0.236 51.834 52.037 0.054 0.000 0.773 131 A CB 0.066 19.080 19.000 0.023 0.000 1.010 131 A HN 0.856 nan 8.150 nan 0.000 0.493 132 A N 1.184 124.033 122.820 0.048 0.000 2.498 132 A HA 0.507 4.829 4.320 0.003 0.000 0.239 132 A C 1.591 179.196 177.584 0.035 0.000 1.068 132 A CA 0.763 52.824 52.037 0.040 0.000 0.766 132 A CB -0.437 18.579 19.000 0.027 0.000 1.003 132 A HN 2.730 nan 8.150 nan 0.000 0.497 133 G N 1.222 110.041 108.800 0.032 0.000 2.258 133 G HA2 -0.205 3.757 3.960 0.003 0.000 0.233 133 G HA3 -0.205 3.757 3.960 0.003 0.000 0.233 133 G C 0.527 175.448 174.900 0.035 0.000 1.006 133 G CA 0.345 45.462 45.100 0.028 0.000 0.620 133 G HN 1.237 nan 8.290 nan 0.000 0.511 134 T N 2.598 117.182 114.554 0.050 0.000 2.940 134 T HA 0.456 4.808 4.350 0.003 0.000 0.309 134 T C 0.480 175.209 174.700 0.048 0.000 1.056 134 T CA 1.049 63.187 62.100 0.063 0.000 1.137 134 T CB 1.134 70.070 68.868 0.113 0.000 0.976 134 T HN 0.301 nan 8.240 nan 0.000 0.547 135 T N 3.569 118.150 114.554 0.045 0.000 2.744 135 T HA 0.443 4.795 4.350 0.003 0.000 0.291 135 T C 0.210 174.932 174.700 0.036 0.000 0.957 135 T CA -0.667 61.453 62.100 0.032 0.000 1.002 135 T CB 0.050 68.937 68.868 0.031 0.000 0.919 135 T HN 0.689 nan 8.240 nan 0.000 0.468 136 C N 2.513 121.818 119.300 0.009 0.000 3.017 136 C HA 0.893 5.354 4.460 0.003 0.000 0.380 136 C C -0.072 174.898 174.990 -0.033 0.000 1.583 136 C CA -0.654 58.357 59.018 -0.013 0.000 1.616 136 C CB 1.513 29.217 27.740 -0.060 0.000 2.145 136 C HN 0.633 nan 8.230 nan 0.000 0.466 137 V N 0.394 120.262 119.914 -0.077 0.000 2.841 137 V HA 0.712 4.834 4.120 0.003 0.000 0.310 137 V C -0.247 175.702 176.094 -0.242 0.000 1.090 137 V CA -0.132 62.076 62.300 -0.154 0.000 0.930 137 V CB 1.871 33.584 31.823 -0.183 0.000 1.014 137 V HN 0.992 nan 8.190 nan 0.000 0.425 138 T N 2.145 116.546 114.554 -0.255 0.000 2.924 138 T HA 0.861 5.213 4.350 0.003 0.000 0.291 138 T C -0.452 174.029 174.700 -0.364 0.000 1.045 138 T CA 0.175 62.116 62.100 -0.265 0.000 1.015 138 T CB 1.879 70.651 68.868 -0.161 0.000 1.103 138 T HN 1.117 nan 8.240 nan 0.000 0.496 139 T N -0.350 113.973 114.554 -0.385 0.000 2.864 139 T HA 0.910 5.261 4.350 0.003 0.000 0.299 139 T C 0.017 174.506 174.700 -0.351 0.000 1.166 139 T CA -0.147 61.679 62.100 -0.456 0.000 1.007 139 T CB 1.450 69.866 68.868 -0.753 0.000 1.219 139 T HN 1.422 nan 8.240 nan 0.000 0.506 140 G N -0.645 107.881 108.800 -0.457 0.000 2.337 140 G HA2 0.332 4.294 3.960 0.003 0.000 0.298 140 G HA3 0.332 4.294 3.960 0.003 0.000 0.298 140 G C -1.421 173.169 174.900 -0.517 0.000 1.335 140 G CA -0.752 44.096 45.100 -0.420 0.000 0.875 140 G HN 0.714 nan 8.290 nan 0.000 0.579 141 W N 1.216 122.388 121.300 -0.213 0.000 2.862 141 W HA 0.432 5.093 4.660 0.003 0.000 0.426 141 W C 1.037 177.410 176.519 -0.244 0.000 0.950 141 W CA -0.286 56.849 57.345 -0.351 0.000 2.150 141 W CB 0.947 29.976 29.460 -0.719 0.000 1.161 141 W HN 0.840 nan 8.180 nan 0.000 0.696 142 G N 1.070 109.913 108.800 0.071 0.000 2.636 142 G HA2 0.341 4.303 3.960 0.003 0.000 0.246 142 G HA3 0.341 4.303 3.960 0.003 0.000 0.246 142 G C 0.117 175.053 174.900 0.061 0.000 1.216 142 G CA -0.599 44.555 45.100 0.091 0.000 0.854 142 G HN 0.005 nan 8.290 nan 0.000 0.572 143 L N -0.183 121.092 121.223 0.087 0.000 2.499 143 L HA 0.095 4.437 4.340 0.003 0.000 0.281 143 L C 1.991 178.897 176.870 0.061 0.000 1.234 143 L CA 0.442 55.335 54.840 0.088 0.000 0.839 143 L CB 0.435 42.577 42.059 0.138 0.000 1.104 143 L HN 0.782 nan 8.230 nan 0.000 0.500 144 T N -1.567 113.020 114.554 0.054 0.000 3.022 144 T HA 0.253 4.605 4.350 0.003 0.000 0.250 144 T C 0.688 175.420 174.700 0.052 0.000 1.060 144 T CA -0.174 61.948 62.100 0.036 0.000 1.013 144 T CB 0.280 69.159 68.868 0.018 0.000 0.982 144 T HN 0.587 nan 8.240 nan 0.000 0.508 145 R N -0.658 119.890 120.500 0.080 0.000 2.663 145 R HA 0.529 4.871 4.340 0.003 0.000 0.267 145 R C -2.108 174.292 176.300 0.167 0.000 1.038 145 R CA -0.809 55.349 56.100 0.097 0.000 0.886 145 R CB 1.651 31.986 30.300 0.059 0.000 1.249 145 R HN 0.205 nan 8.270 nan 0.000 0.463 146 Y N 0.000 120.313 120.300 0.022 0.000 2.660 146 Y HA 0.000 4.552 4.550 0.003 0.000 0.201 146 Y CA 0.000 58.115 58.100 0.026 0.000 1.940 146 Y CB 0.000 38.474 38.460 0.024 0.000 1.050 146 Y HN 0.000 nan 8.280 nan 0.000 0.758