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 2w4z_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALGDTLTITL GGSGGTAKVL RKINQDGYTS EYYLPETSSS FRAKVRHTKE DATA SEQUENCE SVKPNQVQYE RHNVEFTETV YASGSTPEFV RQAYVVIRHK VGDVSATVSD DATA SEQUENCE LGEALSFYLN EALYGKLIGW ES VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.644 177.584 0.100 0.000 1.274 1 A CA 0.000 52.078 52.037 0.067 0.000 0.836 1 A CB 0.000 19.030 19.000 0.049 0.000 0.831 2 L N -1.581 119.697 121.223 0.092 0.000 4.808 2 L HA -0.109 4.231 4.340 0.000 0.000 0.396 2 L C 0.811 177.752 176.870 0.118 0.000 0.811 2 L CA 2.451 57.356 54.840 0.108 0.000 2.140 2 L CB -1.758 40.397 42.059 0.160 0.000 1.363 2 L HN 2.998 nan 8.230 nan 0.000 0.611 3 G N -0.336 108.544 108.800 0.133 0.000 2.619 3 G HA2 -0.147 3.813 3.960 0.000 0.000 0.686 3 G HA3 -0.147 3.813 3.960 0.000 0.000 0.686 3 G C 0.073 175.111 174.900 0.230 0.000 1.256 3 G CA 0.154 45.340 45.100 0.143 0.000 0.826 3 G HN 0.295 nan 8.290 nan 0.000 0.619 4 D N -0.854 119.654 120.400 0.180 0.000 2.355 4 D HA 0.104 4.744 4.640 0.000 0.000 0.206 4 D C 1.350 177.806 176.300 0.259 0.000 1.010 4 D CA 1.755 55.855 54.000 0.167 0.000 0.875 4 D CB 0.349 41.198 40.800 0.081 0.000 0.966 4 D HN 0.907 nan 8.370 nan 0.000 0.512 5 T N -1.423 113.279 114.554 0.247 0.000 2.930 5 T HA 0.631 4.981 4.350 0.000 0.000 0.290 5 T C -0.521 174.257 174.700 0.129 0.000 1.052 5 T CA -0.923 61.316 62.100 0.231 0.000 1.017 5 T CB 2.464 71.388 68.868 0.095 0.000 1.137 5 T HN 0.022 nan 8.240 nan 0.000 0.511 6 L N 1.071 122.293 121.223 -0.002 0.000 2.438 6 L HA 0.601 4.941 4.340 0.000 0.000 0.270 6 L C -1.020 175.748 176.870 -0.171 0.000 0.972 6 L CA -0.476 54.220 54.840 -0.239 0.000 0.831 6 L CB 2.218 43.855 42.059 -0.704 0.000 1.273 6 L HN 0.901 nan 8.230 nan 0.000 0.405 7 T N 5.972 120.441 114.554 -0.143 0.000 2.743 7 T HA 0.496 4.846 4.350 0.000 0.000 0.292 7 T C 0.019 174.605 174.700 -0.191 0.000 0.972 7 T CA -0.131 61.877 62.100 -0.153 0.000 0.967 7 T CB 0.667 69.478 68.868 -0.096 0.000 0.926 7 T HN 0.343 nan 8.240 nan 0.000 0.459 8 I N 3.668 124.052 120.570 -0.309 0.000 2.297 8 I HA 0.176 4.346 4.170 0.000 0.000 0.291 8 I C 0.410 176.400 176.117 -0.211 0.000 1.033 8 I CA -0.391 60.689 61.300 -0.368 0.000 1.253 8 I CB 0.769 38.413 38.000 -0.593 0.000 1.396 8 I HN 0.513 nan 8.210 nan 0.000 0.476 9 T N 7.742 122.245 114.554 -0.084 0.000 2.891 9 T HA 0.371 4.721 4.350 0.000 0.000 0.315 9 T C 0.350 175.037 174.700 -0.023 0.000 1.054 9 T CA -0.506 61.558 62.100 -0.059 0.000 0.958 9 T CB -0.116 68.739 68.868 -0.021 0.000 1.008 9 T HN 0.300 nan 8.240 nan 0.000 0.521 10 L N 2.298 123.492 121.223 -0.049 0.000 2.540 10 L HA 0.279 4.619 4.340 0.000 0.000 0.276 10 L C 1.560 178.433 176.870 0.005 0.000 1.212 10 L CA 0.391 55.227 54.840 -0.006 0.000 0.893 10 L CB -0.038 42.015 42.059 -0.009 0.000 1.138 10 L HN 0.930 nan 8.230 nan 0.000 0.491 11 G N 1.777 110.587 108.800 0.018 0.000 2.143 11 G HA2 -0.028 3.932 3.960 0.000 0.000 0.249 11 G HA3 -0.028 3.932 3.960 0.000 0.000 0.249 11 G C 0.648 175.567 174.900 0.031 0.000 0.981 11 G CA 0.146 45.258 45.100 0.020 0.000 0.665 11 G HN 1.494 nan 8.290 nan 0.000 0.528 12 G N -0.831 107.994 108.800 0.041 0.000 2.645 12 G HA2 0.162 4.122 3.960 0.000 0.000 0.239 12 G HA3 0.162 4.122 3.960 0.000 0.000 0.239 12 G C 0.469 175.392 174.900 0.038 0.000 1.331 12 G CA 0.907 46.040 45.100 0.055 0.000 0.890 12 G HN 2.024 nan 8.290 nan 0.000 0.572 13 S N 0.691 116.416 115.700 0.042 0.000 2.593 13 S HA 0.459 4.929 4.470 0.000 0.000 0.300 13 S C 1.891 176.502 174.600 0.019 0.000 1.267 13 S CA 1.884 60.102 58.200 0.030 0.000 1.065 13 S CB -0.202 63.019 63.200 0.035 0.000 0.807 13 S HN 2.762 nan 8.310 nan 0.000 0.499 14 G N 3.287 112.093 108.800 0.010 0.000 2.184 14 G HA2 -0.208 3.752 3.960 0.000 0.000 0.264 14 G HA3 -0.208 3.752 3.960 0.000 0.000 0.264 14 G C 0.695 175.594 174.900 -0.002 0.000 0.975 14 G CA 0.419 45.521 45.100 0.003 0.000 0.642 14 G HN 1.278 nan 8.290 nan 0.000 0.536 15 G N -0.791 108.008 108.800 -0.002 0.000 2.485 15 G HA2 0.473 4.433 3.960 0.000 0.000 0.260 15 G HA3 0.473 4.433 3.960 0.000 0.000 0.260 15 G C 0.209 175.093 174.900 -0.027 0.000 1.459 15 G CA 0.601 45.696 45.100 -0.009 0.000 1.060 15 G HN 0.623 nan 8.290 nan 0.000 0.546 16 T N 1.100 115.630 114.554 -0.039 0.000 2.723 16 T HA 0.503 4.853 4.350 0.000 0.000 0.297 16 T C 0.550 175.185 174.700 -0.107 0.000 0.925 16 T CA 0.059 62.119 62.100 -0.067 0.000 1.030 16 T CB 0.677 69.504 68.868 -0.067 0.000 0.905 16 T HN 0.738 nan 8.240 nan 0.000 0.502 17 A N 4.684 127.440 122.820 -0.107 0.000 2.409 17 A HA 0.470 4.790 4.320 0.000 0.000 0.262 17 A C 0.326 177.787 177.584 -0.205 0.000 1.113 17 A CA -0.382 51.574 52.037 -0.136 0.000 0.790 17 A CB 0.294 19.235 19.000 -0.098 0.000 1.046 17 A HN 0.556 nan 8.150 nan 0.000 0.496 18 K N 2.718 122.946 120.400 -0.287 0.000 2.507 18 K HA 0.315 4.635 4.320 0.000 0.000 0.253 18 K C -1.136 175.280 176.600 -0.306 0.000 0.969 18 K CA -0.467 55.577 56.287 -0.405 0.000 0.908 18 K CB 1.598 33.641 32.500 -0.762 0.000 1.127 18 K HN 0.468 nan 8.250 nan 0.000 0.437 19 V N 6.085 125.872 119.914 -0.211 0.000 2.348 19 V HA 0.341 4.461 4.120 0.000 0.000 0.270 19 V C -0.232 175.801 176.094 -0.102 0.000 1.037 19 V CA -0.595 61.623 62.300 -0.137 0.000 0.872 19 V CB 0.050 31.822 31.823 -0.085 0.000 1.002 19 V HN 0.537 nan 8.190 nan 0.000 0.464 20 L N 6.912 128.095 121.223 -0.066 0.000 2.416 20 L HA 0.729 5.069 4.340 0.000 0.000 0.262 20 L C 0.257 177.220 176.870 0.155 0.000 1.093 20 L CA -1.007 53.852 54.840 0.031 0.000 0.801 20 L CB 0.873 42.982 42.059 0.084 0.000 1.191 20 L HN 0.446 nan 8.230 nan 0.000 0.459 21 R N 0.932 121.534 120.500 0.170 0.000 2.589 21 R HA 0.337 4.677 4.340 0.000 0.000 0.293 21 R C -0.512 175.830 176.300 0.071 0.000 0.963 21 R CA -0.913 55.276 56.100 0.148 0.000 0.905 21 R CB 1.880 32.230 30.300 0.083 0.000 1.144 21 R HN 0.492 nan 8.270 nan 0.000 0.459 22 K N 3.322 123.642 120.400 -0.134 0.000 2.412 22 K HA 0.070 4.390 4.320 0.000 0.000 0.284 22 K C 1.139 177.603 176.600 -0.227 0.000 1.046 22 K CA 0.165 56.117 56.287 -0.558 0.000 0.999 22 K CB 0.388 32.539 32.500 -0.583 0.000 0.941 22 K HN 0.644 nan 8.250 nan 0.000 0.474 23 I N 0.408 120.867 120.570 -0.185 0.000 4.288 23 I HA 0.254 4.424 4.170 0.000 0.000 0.331 23 I C 0.057 176.115 176.117 -0.099 0.000 1.322 23 I CA -0.367 60.882 61.300 -0.085 0.000 1.149 23 I CB 0.460 38.445 38.000 -0.026 0.000 1.112 23 I HN 0.418 nan 8.210 nan 0.000 0.403 24 N N 1.571 120.193 118.700 -0.130 0.000 2.745 24 N HA 0.248 4.988 4.740 0.000 0.000 0.256 24 N C -1.973 173.481 175.510 -0.093 0.000 1.268 24 N CA -0.267 52.726 53.050 -0.095 0.000 0.887 24 N CB 2.034 40.477 38.487 -0.072 0.000 1.575 24 N HN 0.226 nan 8.380 nan 0.000 0.496 25 Q N 2.343 122.102 119.800 -0.067 0.000 2.334 25 Q HA 0.474 4.814 4.340 0.000 0.000 0.249 25 Q C -2.372 173.598 176.000 -0.049 0.000 0.909 25 Q CA -0.494 55.280 55.803 -0.047 0.000 0.823 25 Q CB 1.322 30.031 28.738 -0.048 0.000 1.353 25 Q HN 0.377 nan 8.270 nan 0.000 0.433 26 D N 2.372 122.750 120.400 -0.037 0.000 2.661 26 D HA 0.545 5.185 4.640 0.000 0.000 0.228 26 D C -0.090 176.186 176.300 -0.041 0.000 1.183 26 D CA 0.236 54.203 54.000 -0.054 0.000 0.844 26 D CB 1.854 42.633 40.800 -0.035 0.000 1.555 26 D HN 0.897 nan 8.370 nan 0.000 0.453 27 G N 1.648 110.393 108.800 -0.091 0.000 2.393 27 G HA2 -0.341 3.619 3.960 0.000 0.000 0.299 27 G HA3 -0.341 3.619 3.960 0.000 0.000 0.299 27 G C 0.072 175.061 174.900 0.148 0.000 0.990 27 G CA 0.762 45.854 45.100 -0.014 0.000 1.118 27 G HN 0.600 nan 8.290 nan 0.000 0.513 28 Y N -3.165 117.184 120.300 0.081 0.000 3.234 28 Y HA -0.210 4.340 4.550 0.000 0.000 0.207 28 Y C 1.064 177.061 175.900 0.162 0.000 1.316 28 Y CA 1.099 59.285 58.100 0.144 0.000 1.309 28 Y CB -2.077 36.477 38.460 0.156 0.000 1.408 28 Y HN 0.571 nan 8.280 nan 0.000 0.544 29 T N -0.435 114.225 114.554 0.177 0.000 2.894 29 T HA 0.732 5.082 4.350 0.000 0.000 0.309 29 T C -0.404 174.357 174.700 0.102 0.000 1.208 29 T CA -0.759 61.419 62.100 0.131 0.000 1.016 29 T CB 2.392 71.310 68.868 0.084 0.000 1.192 29 T HN 0.071 nan 8.240 nan 0.000 0.491 30 S N 1.182 116.957 115.700 0.124 0.000 2.570 30 S HA 0.664 5.134 4.470 0.000 0.000 0.286 30 S C -1.342 173.336 174.600 0.130 0.000 1.099 30 S CA -0.769 57.498 58.200 0.113 0.000 0.913 30 S CB 2.070 65.430 63.200 0.267 0.000 1.085 30 S HN 0.743 nan 8.310 nan 0.000 0.480 31 E N 1.433 121.641 120.200 0.012 0.000 2.274 31 E HA 0.440 4.790 4.350 0.000 0.000 0.269 31 E C -1.918 174.671 176.600 -0.018 0.000 0.891 31 E CA -0.400 56.050 56.400 0.084 0.000 0.784 31 E CB 0.890 30.605 29.700 0.026 0.000 1.225 31 E HN 0.553 nan 8.360 nan 0.000 0.412 32 Y N 2.378 122.743 120.300 0.108 0.000 2.457 32 Y HA 0.541 5.091 4.550 0.000 0.000 0.333 32 Y C -0.711 175.311 175.900 0.204 0.000 1.119 32 Y CA -0.666 57.507 58.100 0.122 0.000 1.143 32 Y CB 1.477 39.987 38.460 0.083 0.000 1.230 32 Y HN 0.499 nan 8.280 nan 0.000 0.469 33 Y N 2.502 122.896 120.300 0.156 0.000 2.552 33 Y HA 0.641 5.191 4.550 0.000 0.000 0.337 33 Y C -2.183 173.775 175.900 0.097 0.000 1.094 33 Y CA -1.575 56.592 58.100 0.112 0.000 1.028 33 Y CB 1.634 40.137 38.460 0.072 0.000 1.321 33 Y HN 0.592 nan 8.280 nan 0.000 0.456 34 L N 8.982 129.910 121.223 -0.492 0.000 2.568 34 L HA 0.491 4.831 4.340 0.000 0.000 0.262 34 L C -3.259 173.250 176.870 -0.601 0.000 0.980 34 L CA -1.485 53.080 54.840 -0.458 0.000 0.882 34 L CB 2.286 44.227 42.059 -0.196 0.000 1.198 34 L HN 0.522 nan 8.230 nan 0.000 0.425 35 P HA 0.420 nan 4.420 nan 0.000 0.282 35 P C -0.968 176.291 177.300 -0.069 0.000 1.249 35 P CA -0.107 62.776 63.100 -0.361 0.000 0.806 35 P CB 2.181 33.768 31.700 -0.189 0.000 0.984 36 E N -0.335 119.906 120.200 0.069 0.000 2.459 36 E HA 0.232 4.582 4.350 0.000 0.000 0.275 36 E C 0.953 177.668 176.600 0.191 0.000 0.987 36 E CA -0.590 55.867 56.400 0.096 0.000 0.828 36 E CB 0.994 30.755 29.700 0.101 0.000 1.428 36 E HN 0.383 nan 8.360 nan 0.000 0.457 37 T N -2.202 112.440 114.554 0.147 0.000 2.770 37 T HA -0.145 4.205 4.350 0.000 0.000 0.263 37 T C 1.840 176.703 174.700 0.273 0.000 1.039 37 T CA 1.661 63.860 62.100 0.165 0.000 1.142 37 T CB -0.338 68.584 68.868 0.090 0.000 0.868 37 T HN 0.366 nan 8.240 nan 0.000 0.435 38 S N 1.301 117.113 115.700 0.187 0.000 2.458 38 S HA 0.277 4.747 4.470 0.000 0.000 0.223 38 S C 1.086 175.639 174.600 -0.079 0.000 1.019 38 S CA 0.055 58.345 58.200 0.150 0.000 0.937 38 S CB -0.277 62.954 63.200 0.051 0.000 0.788 38 S HN 0.873 nan 8.310 nan 0.000 0.511 39 S N 0.530 116.037 115.700 -0.323 0.000 2.688 39 S HA 0.747 5.217 4.470 0.000 0.000 0.275 39 S C -0.988 173.245 174.600 -0.611 0.000 1.175 39 S CA -0.305 57.355 58.200 -0.899 0.000 0.818 39 S CB 1.475 64.290 63.200 -0.641 0.000 1.157 39 S HN 0.824 nan 8.310 nan 0.000 0.482 40 S N -0.059 115.239 115.700 -0.669 0.000 2.564 40 S HA 0.837 5.307 4.470 0.000 0.000 0.274 40 S C -1.595 172.777 174.600 -0.380 0.000 1.124 40 S CA -0.799 57.249 58.200 -0.253 0.000 0.869 40 S CB 0.740 63.972 63.200 0.053 0.000 1.105 40 S HN 0.584 nan 8.310 nan 0.000 0.472 41 F N 0.802 120.653 119.950 -0.166 0.000 2.492 41 F HA 0.775 5.302 4.527 0.000 0.000 0.327 41 F C 0.635 176.445 175.800 0.016 0.000 1.079 41 F CA -0.727 57.211 58.000 -0.104 0.000 0.967 41 F CB 1.961 40.864 39.000 -0.162 0.000 1.169 41 F HN 0.675 nan 8.300 nan 0.000 0.472 42 R N 1.172 121.798 120.500 0.211 0.000 2.584 42 R HA 0.831 5.171 4.340 0.000 0.000 0.276 42 R C -1.793 174.631 176.300 0.207 0.000 1.046 42 R CA -0.727 55.521 56.100 0.247 0.000 0.906 42 R CB 1.898 32.333 30.300 0.225 0.000 1.215 42 R HN 0.818 nan 8.270 nan 0.000 0.449 43 A N 3.660 126.625 122.820 0.241 0.000 2.356 43 A HA 0.630 4.950 4.320 0.000 0.000 0.310 43 A C -1.231 176.539 177.584 0.311 0.000 1.075 43 A CA -0.765 51.443 52.037 0.285 0.000 0.746 43 A CB 1.349 20.453 19.000 0.172 0.000 1.221 43 A HN 0.637 nan 8.150 nan 0.000 0.443 44 K N 1.345 121.900 120.400 0.260 0.000 2.378 44 K HA 0.628 4.948 4.320 0.000 0.000 0.252 44 K C -1.436 175.253 176.600 0.148 0.000 0.931 44 K CA -0.690 55.715 56.287 0.197 0.000 0.794 44 K CB 2.626 35.194 32.500 0.113 0.000 1.181 44 K HN 0.402 nan 8.250 nan 0.000 0.425 45 V N 3.334 123.334 119.914 0.144 0.000 2.459 45 V HA 0.487 4.607 4.120 0.000 0.000 0.295 45 V C -0.412 175.661 176.094 -0.035 0.000 1.029 45 V CA -0.769 61.562 62.300 0.050 0.000 0.874 45 V CB 1.542 33.433 31.823 0.113 0.000 0.985 45 V HN 0.682 nan 8.190 nan 0.000 0.438 46 R N 3.054 123.455 120.500 -0.165 0.000 2.621 46 R HA 0.609 4.949 4.340 0.000 0.000 0.284 46 R C -1.387 174.736 176.300 -0.294 0.000 0.998 46 R CA -0.822 55.193 56.100 -0.143 0.000 0.895 46 R CB 2.096 32.363 30.300 -0.055 0.000 1.195 46 R HN 0.726 nan 8.270 nan 0.000 0.450 47 H N 0.877 120.033 119.070 0.144 0.000 2.529 47 H HA 0.428 4.984 4.556 0.000 0.000 0.348 47 H C -0.588 174.733 175.328 -0.013 0.000 1.079 47 H CA -0.458 55.655 56.048 0.109 0.000 1.198 47 H CB 2.541 32.426 29.762 0.205 0.000 1.521 47 H HN 0.456 nan 8.280 nan 0.000 0.514 48 T N 2.291 116.842 114.554 -0.005 0.000 2.906 48 T HA 0.311 4.661 4.350 0.000 0.000 0.295 48 T C -0.298 174.324 174.700 -0.130 0.000 1.061 48 T CA -0.914 61.142 62.100 -0.073 0.000 1.000 48 T CB 2.251 71.079 68.868 -0.066 0.000 1.103 48 T HN 0.414 nan 8.240 nan 0.000 0.486 49 K N 2.401 122.725 120.400 -0.126 0.000 2.626 49 K HA 0.255 4.575 4.320 0.000 0.000 0.223 49 K C -0.416 176.136 176.600 -0.081 0.000 0.992 49 K CA -0.372 55.842 56.287 -0.122 0.000 1.024 49 K CB 0.702 33.116 32.500 -0.142 0.000 1.225 49 K HN 0.621 nan 8.250 nan 0.000 0.498 50 E N 1.362 121.529 120.200 -0.054 0.000 2.534 50 E HA -0.074 4.276 4.350 0.000 0.000 0.264 50 E C -0.079 176.507 176.600 -0.023 0.000 0.981 50 E CA 0.400 56.787 56.400 -0.021 0.000 0.948 50 E CB 0.417 30.132 29.700 0.025 0.000 0.934 50 E HN 0.616 nan 8.360 nan 0.000 0.459 51 S N 0.888 116.579 115.700 -0.016 0.000 2.558 51 S HA 0.042 4.512 4.470 0.000 0.000 0.288 51 S C 0.242 174.834 174.600 -0.014 0.000 1.318 51 S CA -1.010 57.181 58.200 -0.016 0.000 1.056 51 S CB 0.668 63.862 63.200 -0.009 0.000 0.853 51 S HN 0.301 nan 8.310 nan 0.000 0.505 52 V N 4.229 124.131 119.914 -0.020 0.000 2.446 52 V HA 0.144 4.264 4.120 0.000 0.000 0.276 52 V C 0.576 176.663 176.094 -0.012 0.000 1.030 52 V CA -0.094 62.193 62.300 -0.022 0.000 1.033 52 V CB -0.475 31.333 31.823 -0.025 0.000 0.993 52 V HN 0.716 nan 8.190 nan 0.000 0.477 53 K N 7.503 127.898 120.400 -0.008 0.000 2.098 53 K HA 0.414 4.734 4.320 0.000 0.000 0.258 53 K C -1.169 175.428 176.600 -0.006 0.000 0.973 53 K CA -2.185 54.101 56.287 -0.002 0.000 0.898 53 K CB 1.058 33.563 32.500 0.008 0.000 1.057 53 K HN 0.287 nan 8.250 nan 0.000 0.447 54 P HA -0.211 nan 4.420 nan 0.000 0.214 54 P C -0.189 177.107 177.300 -0.005 0.000 1.169 54 P CA 1.505 64.602 63.100 -0.005 0.000 0.908 54 P CB 0.321 32.020 31.700 -0.002 0.000 0.791 55 N N -0.381 118.318 118.700 -0.002 0.000 2.813 55 N HA 0.200 4.940 4.740 0.000 0.000 0.282 55 N C -0.670 174.841 175.510 0.003 0.000 1.748 55 N CA -0.144 52.905 53.050 -0.002 0.000 0.860 55 N CB 0.424 38.911 38.487 0.001 0.000 1.204 55 N HN 0.162 nan 8.380 nan 0.000 0.490 56 Q N -0.140 119.659 119.800 -0.002 0.000 2.575 56 Q HA 0.353 4.693 4.340 0.000 0.000 0.290 56 Q C -1.074 174.912 176.000 -0.024 0.000 0.963 56 Q CA -0.750 55.058 55.803 0.008 0.000 0.783 56 Q CB 2.567 31.322 28.738 0.029 0.000 1.467 56 Q HN -0.001 nan 8.270 nan 0.000 0.402 57 V N 1.666 121.561 119.914 -0.031 0.000 2.614 57 V HA 0.106 4.226 4.120 0.000 0.000 0.291 57 V C -0.189 175.758 176.094 -0.245 0.000 1.049 57 V CA -0.035 62.159 62.300 -0.177 0.000 1.038 57 V CB 1.244 32.914 31.823 -0.256 0.000 0.980 57 V HN 0.629 nan 8.190 nan 0.000 0.481 58 Q N 3.528 123.146 119.800 -0.304 0.000 2.303 58 Q HA 0.383 4.723 4.340 0.000 0.000 0.257 58 Q C -1.617 174.145 176.000 -0.396 0.000 0.941 58 Q CA -0.442 55.224 55.803 -0.228 0.000 0.931 58 Q CB 0.809 29.464 28.738 -0.139 0.000 1.215 58 Q HN 0.700 nan 8.270 nan 0.000 0.437 59 Y N 1.541 121.776 120.300 -0.107 0.000 2.488 59 Y HA 0.377 4.927 4.550 0.000 0.000 0.325 59 Y C 0.048 175.807 175.900 -0.236 0.000 1.204 59 Y CA -0.586 57.410 58.100 -0.173 0.000 1.229 59 Y CB 1.521 39.898 38.460 -0.139 0.000 1.274 59 Y HN 0.544 nan 8.280 nan 0.000 0.493 60 E N 1.360 121.425 120.200 -0.224 0.000 2.256 60 E HA 0.581 4.931 4.350 0.000 0.000 0.267 60 E C -1.179 175.189 176.600 -0.386 0.000 0.892 60 E CA -1.166 55.030 56.400 -0.340 0.000 0.775 60 E CB 2.465 31.907 29.700 -0.429 0.000 1.207 60 E HN 0.457 nan 8.360 nan 0.000 0.420 61 R N 1.308 121.570 120.500 -0.397 0.000 2.670 61 R HA 0.448 4.788 4.340 0.000 0.000 0.289 61 R C -0.887 175.140 176.300 -0.455 0.000 0.965 61 R CA -0.799 55.114 56.100 -0.312 0.000 0.899 61 R CB 1.518 31.737 30.300 -0.135 0.000 1.173 61 R HN 0.492 nan 8.270 nan 0.000 0.456 62 H N 1.443 120.586 119.070 0.123 0.000 2.589 62 H HA 0.287 4.843 4.556 0.000 0.000 0.351 62 H C -1.020 174.319 175.328 0.020 0.000 1.074 62 H CA -0.895 55.215 56.048 0.102 0.000 1.203 62 H CB 2.207 32.103 29.762 0.223 0.000 1.558 62 H HN 0.532 nan 8.280 nan 0.000 0.522 63 N N 1.906 120.620 118.700 0.023 0.000 2.249 63 N HA 0.426 5.166 4.740 0.000 0.000 0.296 63 N C -1.844 173.661 175.510 -0.008 0.000 1.051 63 N CA -0.509 52.552 53.050 0.018 0.000 0.815 63 N CB 1.937 40.410 38.487 -0.024 0.000 1.487 63 N HN 0.219 nan 8.380 nan 0.000 0.475 64 V N 2.195 122.123 119.914 0.024 0.000 2.577 64 V HA 0.510 4.630 4.120 0.000 0.000 0.303 64 V C -0.813 175.288 176.094 0.011 0.000 1.042 64 V CA -0.724 61.578 62.300 0.003 0.000 0.872 64 V CB 1.552 33.343 31.823 -0.053 0.000 0.998 64 V HN 0.761 nan 8.190 nan 0.000 0.423 65 E N 4.311 124.557 120.200 0.077 0.000 2.260 65 E HA 0.456 4.806 4.350 0.000 0.000 0.266 65 E C -1.967 174.844 176.600 0.353 0.000 0.887 65 E CA -0.543 55.948 56.400 0.151 0.000 0.777 65 E CB 1.547 31.293 29.700 0.077 0.000 1.205 65 E HN 0.398 nan 8.360 nan 0.000 0.414 66 F N 1.777 121.796 119.950 0.116 0.000 2.404 66 F HA 0.441 4.968 4.527 0.000 0.000 0.339 66 F C 0.332 176.183 175.800 0.085 0.000 1.105 66 F CA -0.752 57.306 58.000 0.098 0.000 1.087 66 F CB 1.982 41.033 39.000 0.084 0.000 1.143 66 F HN 0.216 nan 8.300 nan 0.000 0.491 67 T N 2.328 117.022 114.554 0.233 0.000 3.143 67 T HA 0.179 4.529 4.350 0.000 0.000 0.312 67 T C -0.803 173.856 174.700 -0.069 0.000 0.986 67 T CA -0.772 61.380 62.100 0.088 0.000 1.024 67 T CB 1.734 70.646 68.868 0.073 0.000 1.030 67 T HN 0.512 nan 8.240 nan 0.000 0.448 68 E N 2.523 122.601 120.200 -0.203 0.000 2.134 68 E HA 0.372 4.722 4.350 0.000 0.000 0.278 68 E C -0.806 175.501 176.600 -0.488 0.000 0.959 68 E CA -0.513 55.548 56.400 -0.565 0.000 0.783 68 E CB 0.809 30.092 29.700 -0.694 0.000 1.095 68 E HN 0.459 nan 8.360 nan 0.000 0.399 69 T N 3.730 117.965 114.554 -0.532 0.000 2.753 69 T HA 0.226 4.576 4.350 0.000 0.000 0.297 69 T C -0.284 173.974 174.700 -0.738 0.000 0.981 69 T CA -0.495 61.310 62.100 -0.492 0.000 0.956 69 T CB 0.865 69.555 68.868 -0.297 0.000 0.936 69 T HN 0.195 nan 8.240 nan 0.000 0.463 70 V N 5.633 125.061 119.914 -0.809 0.000 2.368 70 V HA 0.246 4.366 4.120 0.000 0.000 0.266 70 V C -0.101 175.678 176.094 -0.525 0.000 1.045 70 V CA -0.975 60.837 62.300 -0.814 0.000 0.899 70 V CB -0.560 30.595 31.823 -1.113 0.000 1.006 70 V HN 0.800 nan 8.190 nan 0.000 0.470 71 Y N 2.538 122.716 120.300 -0.204 0.000 2.578 71 Y HA 0.314 4.864 4.550 0.000 0.000 0.339 71 Y C 1.218 177.090 175.900 -0.048 0.000 1.231 71 Y CA -0.204 57.835 58.100 -0.102 0.000 1.461 71 Y CB 0.467 38.893 38.460 -0.056 0.000 1.323 71 Y HN 0.719 nan 8.280 nan 0.000 0.590 72 A N 2.436 125.357 122.820 0.168 0.000 2.531 72 A HA 0.347 4.667 4.320 0.000 0.000 0.236 72 A C 0.140 177.795 177.584 0.117 0.000 1.062 72 A CA 0.212 52.329 52.037 0.133 0.000 0.760 72 A CB -0.165 18.897 19.000 0.102 0.000 0.995 72 A HN 0.737 nan 8.150 nan 0.000 0.501 73 S N 2.137 117.904 115.700 0.110 0.000 2.736 73 S HA 0.646 5.116 4.470 0.000 0.000 0.285 73 S C 0.428 175.069 174.600 0.068 0.000 1.163 73 S CA 0.606 58.858 58.200 0.086 0.000 1.025 73 S CB 0.652 63.907 63.200 0.091 0.000 1.030 73 S HN 2.788 nan 8.310 nan 0.000 0.486 74 G N 4.076 112.906 108.800 0.051 0.000 2.556 74 G HA2 -0.369 3.591 3.960 0.000 0.000 0.283 74 G HA3 -0.369 3.591 3.960 0.000 0.000 0.283 74 G C 1.155 176.079 174.900 0.039 0.000 1.177 74 G CA 1.113 46.237 45.100 0.039 0.000 0.978 74 G HN 2.079 nan 8.290 nan 0.000 0.554 75 S N -0.937 114.784 115.700 0.034 0.000 2.406 75 S HA 0.147 4.617 4.470 0.000 0.000 0.228 75 S C 1.283 175.907 174.600 0.039 0.000 1.020 75 S CA 1.837 60.055 58.200 0.030 0.000 0.965 75 S CB -0.348 62.864 63.200 0.020 0.000 0.798 75 S HN 1.218 nan 8.310 nan 0.000 0.488 76 T N 5.889 120.473 114.554 0.050 0.000 2.761 76 T HA 0.256 4.606 4.350 0.000 0.000 0.287 76 T C -2.126 172.640 174.700 0.110 0.000 0.931 76 T CA -0.922 61.220 62.100 0.070 0.000 1.164 76 T CB 0.524 69.445 68.868 0.089 0.000 0.876 76 T HN 0.383 nan 8.240 nan 0.000 0.534 77 P HA 0.120 nan 4.420 nan 0.000 0.275 77 P C -0.069 177.359 177.300 0.213 0.000 1.266 77 P CA -0.579 62.597 63.100 0.127 0.000 0.793 77 P CB 0.783 32.541 31.700 0.096 0.000 1.074 78 E N 0.509 120.808 120.200 0.165 0.000 2.360 78 E HA 0.282 4.632 4.350 0.000 0.000 0.269 78 E C -0.880 175.836 176.600 0.193 0.000 1.022 78 E CA -0.380 56.103 56.400 0.139 0.000 0.887 78 E CB 0.020 29.771 29.700 0.086 0.000 0.990 78 E HN 0.377 nan 8.360 nan 0.000 0.426 79 F N 2.017 121.967 119.950 0.000 0.000 2.726 79 F HA 0.760 5.287 4.527 0.000 0.000 0.324 79 F C -1.574 174.204 175.800 -0.036 0.000 1.140 79 F CA -1.122 56.873 58.000 -0.009 0.000 0.964 79 F CB 1.048 40.044 39.000 -0.007 0.000 1.399 79 F HN 0.242 nan 8.300 nan 0.000 0.491 80 V N 0.575 120.531 119.914 0.069 0.000 3.130 80 V HA 0.663 4.783 4.120 0.000 0.000 0.310 80 V C -1.289 174.861 176.094 0.093 0.000 1.158 80 V CA -0.969 61.283 62.300 -0.079 0.000 1.029 80 V CB 2.622 34.421 31.823 -0.040 0.000 1.057 80 V HN 0.859 nan 8.190 nan 0.000 0.436 81 R N 2.786 123.281 120.500 -0.008 0.000 2.561 81 R HA 0.632 4.972 4.340 0.000 0.000 0.297 81 R C -1.333 174.989 176.300 0.036 0.000 0.969 81 R CA -0.549 55.580 56.100 0.048 0.000 0.879 81 R CB 2.046 32.361 30.300 0.026 0.000 1.178 81 R HN 0.762 nan 8.270 nan 0.000 0.445 82 Q N 1.803 121.646 119.800 0.072 0.000 2.309 82 Q HA 0.667 5.007 4.340 0.000 0.000 0.273 82 Q C -2.115 173.949 176.000 0.107 0.000 1.040 82 Q CA -0.610 55.261 55.803 0.113 0.000 0.834 82 Q CB 2.532 31.351 28.738 0.135 0.000 1.345 82 Q HN 0.752 nan 8.270 nan 0.000 0.414 83 A N 2.827 125.729 122.820 0.137 0.000 2.455 83 A HA 0.797 5.117 4.320 0.000 0.000 0.300 83 A C -2.008 175.629 177.584 0.089 0.000 1.040 83 A CA -0.444 51.613 52.037 0.033 0.000 0.697 83 A CB 0.957 19.939 19.000 -0.031 0.000 1.265 83 A HN 0.739 nan 8.150 nan 0.000 0.407 84 Y N -0.794 119.474 120.300 -0.055 0.000 2.609 84 Y HA 0.790 5.340 4.550 0.000 0.000 0.336 84 Y C -1.398 174.462 175.900 -0.067 0.000 1.129 84 Y CA -1.470 56.579 58.100 -0.086 0.000 1.040 84 Y CB 0.924 39.362 38.460 -0.037 0.000 1.310 84 Y HN 0.522 nan 8.280 nan 0.000 0.460 85 V N 2.277 122.277 119.914 0.143 0.000 2.823 85 V HA 0.772 4.892 4.120 0.000 0.000 0.312 85 V C -0.998 175.192 176.094 0.160 0.000 1.072 85 V CA -0.929 61.418 62.300 0.078 0.000 0.937 85 V CB 1.948 33.774 31.823 0.006 0.000 1.013 85 V HN 0.755 nan 8.190 nan 0.000 0.430 86 V N 4.747 124.736 119.914 0.126 0.000 2.638 86 V HA 0.550 4.670 4.120 0.000 0.000 0.306 86 V C -0.880 175.277 176.094 0.104 0.000 1.052 86 V CA -0.506 61.867 62.300 0.123 0.000 0.885 86 V CB 1.983 33.881 31.823 0.126 0.000 0.999 86 V HN 0.577 nan 8.190 nan 0.000 0.424 87 I N 4.468 125.126 120.570 0.146 0.000 2.433 87 I HA 0.620 4.790 4.170 0.000 0.000 0.292 87 I C -0.102 176.137 176.117 0.203 0.000 1.001 87 I CA -0.533 60.882 61.300 0.191 0.000 1.119 87 I CB 1.806 39.969 38.000 0.271 0.000 1.289 87 I HN 0.690 nan 8.210 nan 0.000 0.438 88 R N 6.489 127.097 120.500 0.180 0.000 2.538 88 R HA 0.573 4.913 4.340 0.000 0.000 0.292 88 R C -1.364 175.086 176.300 0.250 0.000 1.008 88 R CA -0.388 55.787 56.100 0.125 0.000 0.896 88 R CB 1.553 31.845 30.300 -0.013 0.000 1.187 88 R HN 0.851 nan 8.270 nan 0.000 0.440 89 H N 1.879 121.094 119.070 0.242 0.000 3.008 89 H HA 0.314 4.870 4.556 0.000 0.000 0.354 89 H C -1.473 174.024 175.328 0.282 0.000 1.252 89 H CA -1.184 55.036 56.048 0.287 0.000 1.117 89 H CB 1.102 30.968 29.762 0.173 0.000 1.857 89 H HN 0.652 nan 8.280 nan 0.000 0.547 90 K N 0.541 120.975 120.400 0.057 0.000 2.180 90 K HA 0.266 4.586 4.320 0.000 0.000 0.251 90 K C 0.303 176.818 176.600 -0.143 0.000 1.014 90 K CA -0.463 55.585 56.287 -0.398 0.000 0.913 90 K CB 1.130 33.374 32.500 -0.428 0.000 1.008 90 K HN 0.218 nan 8.250 nan 0.000 0.490 91 V N 1.969 121.764 119.914 -0.199 0.000 2.219 91 V HA -0.249 3.871 4.120 0.000 0.000 0.248 91 V C 2.209 178.334 176.094 0.051 0.000 1.053 91 V CA 2.570 64.832 62.300 -0.063 0.000 1.009 91 V CB -0.937 30.832 31.823 -0.089 0.000 0.636 91 V HN 1.109 nan 8.190 nan 0.000 0.445 92 G N -1.024 107.782 108.800 0.010 0.000 2.848 92 G HA2 -0.079 3.881 3.960 0.000 0.000 0.208 92 G HA3 -0.079 3.881 3.960 0.000 0.000 0.208 92 G C 0.438 175.368 174.900 0.050 0.000 1.152 92 G CA 0.009 45.126 45.100 0.029 0.000 0.789 92 G HN 0.484 nan 8.290 nan 0.000 0.531 93 D N 0.228 120.687 120.400 0.098 0.000 2.429 93 D HA -0.056 4.584 4.640 0.000 0.000 0.233 93 D C 0.487 176.800 176.300 0.023 0.000 1.202 93 D CA 0.168 54.217 54.000 0.082 0.000 0.879 93 D CB 1.075 41.973 40.800 0.163 0.000 1.212 93 D HN -0.091 nan 8.370 nan 0.000 0.465 94 V N 3.413 123.327 119.914 0.001 0.000 2.397 94 V HA -0.031 4.089 4.120 0.000 0.000 0.262 94 V C 1.791 177.851 176.094 -0.057 0.000 1.047 94 V CA 0.285 62.572 62.300 -0.022 0.000 1.003 94 V CB 0.697 32.512 31.823 -0.013 0.000 1.037 94 V HN 0.648 nan 8.190 nan 0.000 0.480 95 S N 5.611 121.264 115.700 -0.078 0.000 2.378 95 S HA -0.286 4.184 4.470 0.000 0.000 0.229 95 S C 2.172 176.722 174.600 -0.083 0.000 1.052 95 S CA 2.401 60.533 58.200 -0.114 0.000 1.084 95 S CB -0.144 63.000 63.200 -0.093 0.000 0.950 95 S HN 0.991 nan 8.310 nan 0.000 0.440 96 A N 0.474 123.262 122.820 -0.053 0.000 1.884 96 A HA -0.156 4.164 4.320 0.000 0.000 0.219 96 A C 2.453 180.016 177.584 -0.035 0.000 1.197 96 A CA 2.720 54.733 52.037 -0.040 0.000 0.637 96 A CB -1.863 17.120 19.000 -0.029 0.000 0.827 96 A HN 0.650 nan 8.150 nan 0.000 0.450 97 T N -0.305 114.231 114.554 -0.030 0.000 2.635 97 T HA -0.162 4.188 4.350 0.000 0.000 0.267 97 T C 1.894 176.584 174.700 -0.017 0.000 1.040 97 T CA 1.788 63.877 62.100 -0.018 0.000 1.156 97 T CB -0.645 68.218 68.868 -0.009 0.000 0.863 97 T HN 0.184 nan 8.240 nan 0.000 0.430 98 V N 1.252 121.144 119.914 -0.036 0.000 2.255 98 V HA -0.201 3.919 4.120 0.000 0.000 0.247 98 V C 2.726 178.806 176.094 -0.024 0.000 1.051 98 V CA 2.099 64.379 62.300 -0.034 0.000 1.018 98 V CB -1.040 30.707 31.823 -0.127 0.000 0.641 98 V HN 0.531 nan 8.190 nan 0.000 0.445 99 S N -0.079 115.594 115.700 -0.045 0.000 2.380 99 S HA -0.305 4.165 4.470 0.000 0.000 0.229 99 S C 1.660 176.255 174.600 -0.009 0.000 1.043 99 S CA 2.251 60.434 58.200 -0.028 0.000 1.038 99 S CB -0.596 62.581 63.200 -0.038 0.000 0.872 99 S HN 0.690 nan 8.310 nan 0.000 0.456 100 D N 0.499 120.893 120.400 -0.012 0.000 2.182 100 D HA -0.053 4.587 4.640 0.000 0.000 0.201 100 D C 1.702 178.007 176.300 0.008 0.000 0.986 100 D CA 0.687 54.683 54.000 -0.006 0.000 0.847 100 D CB -0.292 40.501 40.800 -0.012 0.000 0.942 100 D HN 0.343 nan 8.370 nan 0.000 0.467 101 L N 0.024 121.255 121.223 0.013 0.000 2.109 101 L HA 0.147 4.487 4.340 0.000 0.000 0.207 101 L C 2.133 179.023 176.870 0.032 0.000 1.086 101 L CA 1.562 56.415 54.840 0.021 0.000 0.760 101 L CB -0.788 41.286 42.059 0.024 0.000 0.910 101 L HN 0.065 nan 8.230 nan 0.000 0.437 102 G N -1.131 107.690 108.800 0.034 0.000 2.408 102 G HA2 -0.207 3.753 3.960 0.000 0.000 0.217 102 G HA3 -0.207 3.753 3.960 0.000 0.000 0.217 102 G C 1.384 176.316 174.900 0.053 0.000 1.150 102 G CA 0.675 45.801 45.100 0.043 0.000 0.776 102 G HN 0.520 nan 8.290 nan 0.000 0.542 103 E N 0.706 120.933 120.200 0.044 0.000 2.110 103 E HA -0.022 4.328 4.350 0.000 0.000 0.193 103 E C 2.878 179.543 176.600 0.108 0.000 0.988 103 E CA 0.711 57.143 56.400 0.054 0.000 0.804 103 E CB -0.178 29.531 29.700 0.014 0.000 0.745 103 E HN 0.410 nan 8.360 nan 0.000 0.458 104 A N 1.287 124.166 122.820 0.097 0.000 1.933 104 A HA -0.162 4.158 4.320 0.000 0.000 0.218 104 A C 2.159 179.859 177.584 0.194 0.000 1.175 104 A CA 0.988 53.120 52.037 0.159 0.000 0.628 104 A CB -0.423 18.628 19.000 0.085 0.000 0.814 104 A HN 0.199 nan 8.150 nan 0.000 0.444 105 L N -0.115 121.179 121.223 0.118 0.000 2.027 105 L HA -0.057 4.283 4.340 0.000 0.000 0.206 105 L C 2.557 179.507 176.870 0.134 0.000 1.074 105 L CA 2.514 57.419 54.840 0.108 0.000 0.745 105 L CB -0.789 41.303 42.059 0.055 0.000 0.898 105 L HN 0.291 nan 8.230 nan 0.000 0.433 106 S N -0.541 115.234 115.700 0.124 0.000 2.370 106 S HA -0.224 4.246 4.470 0.000 0.000 0.226 106 S C 1.815 176.508 174.600 0.155 0.000 1.033 106 S CA 1.676 59.947 58.200 0.118 0.000 1.011 106 S CB -0.702 62.565 63.200 0.110 0.000 0.852 106 S HN 0.537 nan 8.310 nan 0.000 0.457 107 F N 1.262 121.236 119.950 0.040 0.000 2.146 107 F HA -0.082 4.445 4.527 0.000 0.000 0.298 107 F C 2.063 177.883 175.800 0.033 0.000 1.096 107 F CA 0.907 58.927 58.000 0.034 0.000 1.275 107 F CB -0.800 38.225 39.000 0.041 0.000 1.008 107 F HN 0.231 nan 8.300 nan 0.000 0.480 108 Y N 1.075 121.247 120.300 -0.214 0.000 2.181 108 Y HA 0.005 4.555 4.550 0.000 0.000 0.288 108 Y C 0.609 176.299 175.900 -0.350 0.000 1.146 108 Y CA 1.170 59.065 58.100 -0.342 0.000 1.164 108 Y CB -0.470 37.884 38.460 -0.177 0.000 0.982 108 Y HN -0.070 nan 8.280 nan 0.000 0.515 109 L N 3.335 124.379 121.223 -0.298 0.000 2.401 109 L HA 0.144 4.484 4.340 0.000 0.000 0.283 109 L C -0.542 176.045 176.870 -0.472 0.000 1.151 109 L CA -0.315 54.192 54.840 -0.555 0.000 0.942 109 L CB -0.737 41.077 42.059 -0.408 0.000 1.283 109 L HN 0.383 nan 8.230 nan 0.000 0.442 110 N N -0.186 118.212 118.700 -0.503 0.000 2.815 110 N HA 0.166 4.906 4.740 0.000 0.000 0.315 110 N C 0.655 176.110 175.510 -0.092 0.000 1.320 110 N CA -0.974 51.950 53.050 -0.210 0.000 0.846 110 N CB 0.589 38.949 38.487 -0.212 0.000 1.344 110 N HN 0.279 nan 8.380 nan 0.000 0.593 111 E N -0.335 119.900 120.200 0.058 0.000 2.049 111 E HA -0.284 4.066 4.350 0.000 0.000 0.198 111 E C 1.718 178.341 176.600 0.039 0.000 1.007 111 E CA 2.026 58.498 56.400 0.120 0.000 0.809 111 E CB -0.522 29.216 29.700 0.064 0.000 0.749 111 E HN 0.632 nan 8.360 nan 0.000 0.450 112 A N 0.772 123.561 122.820 -0.051 0.000 1.892 112 A HA -0.212 4.108 4.320 0.000 0.000 0.218 112 A C 2.223 179.736 177.584 -0.119 0.000 1.188 112 A CA 1.697 53.687 52.037 -0.079 0.000 0.631 112 A CB -0.894 18.041 19.000 -0.109 0.000 0.822 112 A HN 0.418 nan 8.150 nan 0.000 0.447 113 L N -1.618 119.459 121.223 -0.244 0.000 1.994 113 L HA -0.145 4.195 4.340 0.000 0.000 0.208 113 L C 2.402 179.142 176.870 -0.217 0.000 1.071 113 L CA 1.963 56.602 54.840 -0.335 0.000 0.745 113 L CB -0.682 40.998 42.059 -0.633 0.000 0.892 113 L HN 0.519 nan 8.230 nan 0.000 0.431 114 Y N -0.401 119.826 120.300 -0.122 0.000 2.193 114 Y HA -0.277 4.273 4.550 0.000 0.000 0.285 114 Y C 2.415 178.284 175.900 -0.052 0.000 1.166 114 Y CA 1.042 59.095 58.100 -0.078 0.000 1.181 114 Y CB -0.862 37.563 38.460 -0.058 0.000 0.976 114 Y HN 0.362 nan 8.280 nan 0.000 0.520 115 G N 0.281 109.146 108.800 0.108 0.000 2.480 115 G HA2 -0.266 3.694 3.960 0.000 0.000 0.216 115 G HA3 -0.266 3.694 3.960 0.000 0.000 0.216 115 G C 1.583 176.511 174.900 0.046 0.000 1.200 115 G CA 1.120 46.259 45.100 0.065 0.000 0.782 115 G HN 0.299 nan 8.290 nan 0.000 0.554 116 K N 0.180 120.585 120.400 0.009 0.000 2.074 116 K HA -0.023 4.297 4.320 0.000 0.000 0.209 116 K C 2.551 179.163 176.600 0.019 0.000 1.048 116 K CA 0.923 57.215 56.287 0.007 0.000 0.926 116 K CB -0.453 32.029 32.500 -0.030 0.000 0.713 116 K HN 0.286 nan 8.250 nan 0.000 0.444 117 L N 0.980 122.201 121.223 -0.003 0.000 2.012 117 L HA -0.202 4.138 4.340 0.000 0.000 0.210 117 L C 2.470 179.329 176.870 -0.020 0.000 1.073 117 L CA 1.323 56.147 54.840 -0.027 0.000 0.748 117 L CB -0.495 41.556 42.059 -0.013 0.000 0.891 117 L HN 0.174 nan 8.230 nan 0.000 0.431 118 I N -0.203 120.397 120.570 0.050 0.000 2.454 118 I HA -0.182 3.988 4.170 0.000 0.000 0.254 118 I C 2.126 178.375 176.117 0.221 0.000 1.156 118 I CA 1.194 62.553 61.300 0.098 0.000 1.433 118 I CB -0.665 37.393 38.000 0.097 0.000 1.082 118 I HN 0.274 nan 8.210 nan 0.000 0.432 119 G N -1.416 107.492 108.800 0.179 0.000 3.181 119 G HA2 -0.083 3.877 3.960 0.000 0.000 0.219 119 G HA3 -0.083 3.877 3.960 0.000 0.000 0.219 119 G C 0.022 175.136 174.900 0.357 0.000 1.182 119 G CA -0.351 44.886 45.100 0.227 0.000 0.791 119 G HN 0.520 nan 8.290 nan 0.000 0.537 120 W N 0.054 121.358 121.300 0.006 0.000 3.834 120 W HA -0.170 4.490 4.660 0.000 0.000 0.320 120 W C 0.352 176.873 176.519 0.003 0.000 1.201 120 W CA 0.045 57.393 57.345 0.005 0.000 0.701 120 W CB -2.044 27.418 29.460 0.003 0.000 2.264 120 W HN 0.308 nan 8.180 nan 0.000 1.413 121 E N 0.456 120.730 120.200 0.123 0.000 2.290 121 E HA 0.341 4.691 4.350 0.000 0.000 0.277 121 E C 0.627 177.242 176.600 0.026 0.000 1.035 121 E CA 0.056 56.499 56.400 0.073 0.000 0.873 121 E CB 1.304 31.030 29.700 0.045 0.000 1.029 121 E HN -0.031 nan 8.360 nan 0.000 0.419 122 S N 0.000 115.719 115.700 0.031 0.000 2.498 122 S HA 0.000 4.470 4.470 0.000 0.000 0.327 122 S CA 0.000 58.204 58.200 0.007 0.000 1.107 122 S CB 0.000 63.208 63.200 0.014 0.000 0.593 122 S HN 0.000 nan 8.310 nan 0.000 0.517