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 1knl_1_A DATA FIRST_RESID 4 DATA SEQUENCE DGGQIKGVGS GRcLDVPDAS TSDGTQLQLW DcHSGTNQQW AATDAGELRV DATA SEQUENCE YGDKcLDAAG TSNGSKVQIY ScWGGDNQKW RLNSDGSVVG VQSGLcLDAV DATA SEQUENCE GNGTANGTLI QLYTcSNGSN QRWTRT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.295 176.300 -0.009 0.000 2.045 4 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 4 D CB 0.000 40.805 40.800 0.008 0.000 0.688 5 G N -0.292 108.511 108.800 0.004 0.000 2.758 5 G HA2 0.471 4.433 3.960 0.004 0.000 0.686 5 G HA3 0.471 4.433 3.960 0.004 0.000 0.686 5 G C 0.079 174.987 174.900 0.015 0.000 1.389 5 G CA -0.022 45.084 45.100 0.010 0.000 0.845 5 G HN 1.028 nan 8.290 nan 0.000 0.572 6 G N -0.857 107.970 108.800 0.045 0.000 2.606 6 G HA2 0.706 4.669 3.960 0.004 0.000 0.300 6 G HA3 0.706 4.669 3.960 0.004 0.000 0.300 6 G C -0.538 174.430 174.900 0.112 0.000 1.360 6 G CA -0.204 44.930 45.100 0.056 0.000 0.783 6 G HN 0.866 nan 8.290 nan 0.000 0.484 7 Q N -0.595 119.266 119.800 0.102 0.000 2.392 7 Q HA 0.345 4.687 4.340 0.004 0.000 0.262 7 Q C -0.377 175.704 176.000 0.135 0.000 1.003 7 Q CA 0.278 56.161 55.803 0.135 0.000 0.888 7 Q CB 1.132 29.923 28.738 0.089 0.000 1.260 7 Q HN 0.255 nan 8.270 nan 0.000 0.435 8 I N 2.695 123.346 120.570 0.135 0.000 2.437 8 I HA 0.252 4.424 4.170 0.004 0.000 0.279 8 I C -0.397 175.819 176.117 0.164 0.000 1.028 8 I CA -0.332 61.002 61.300 0.057 0.000 1.142 8 I CB 1.215 39.084 38.000 -0.218 0.000 1.266 8 I HN 0.531 nan 8.210 nan 0.000 0.461 9 K N 4.203 124.720 120.400 0.195 0.000 2.185 9 K HA 0.607 4.929 4.320 0.004 0.000 0.269 9 K C 0.321 177.020 176.600 0.164 0.000 0.987 9 K CA -0.444 55.948 56.287 0.174 0.000 0.865 9 K CB 1.679 34.224 32.500 0.076 0.000 1.090 9 K HN 0.739 nan 8.250 nan 0.000 0.450 10 G N 2.306 111.123 108.800 0.029 0.000 2.378 10 G HA2 0.098 4.061 3.960 0.004 0.000 0.255 10 G HA3 0.098 4.061 3.960 0.004 0.000 0.255 10 G C 0.926 175.623 174.900 -0.339 0.000 1.270 10 G CA -0.657 44.133 45.100 -0.517 0.000 0.876 10 G HN 0.513 nan 8.290 nan 0.000 0.521 11 V N 3.607 123.285 119.914 -0.394 0.000 2.295 11 V HA -0.131 3.991 4.120 0.004 0.000 0.246 11 V C 2.962 178.933 176.094 -0.205 0.000 1.049 11 V CA 2.594 64.753 62.300 -0.235 0.000 1.024 11 V CB -0.868 30.827 31.823 -0.214 0.000 0.648 11 V HN 0.800 nan 8.190 nan 0.000 0.447 12 G N -0.294 108.353 108.800 -0.254 0.000 2.408 12 G HA2 -0.212 3.751 3.960 0.004 0.000 0.217 12 G HA3 -0.212 3.751 3.960 0.004 0.000 0.217 12 G C 1.806 176.613 174.900 -0.154 0.000 1.150 12 G CA 1.274 46.262 45.100 -0.187 0.000 0.776 12 G HN 0.645 nan 8.290 nan 0.000 0.542 13 S N -0.896 114.699 115.700 -0.175 0.000 2.470 13 S HA 0.339 4.811 4.470 0.004 0.000 0.222 13 S C 1.993 176.535 174.600 -0.097 0.000 1.024 13 S CA 1.118 59.243 58.200 -0.125 0.000 0.931 13 S CB -0.069 63.060 63.200 -0.117 0.000 0.791 13 S HN 1.490 nan 8.310 nan 0.000 0.513 14 G N 1.521 110.262 108.800 -0.098 0.000 2.168 14 G HA2 -0.275 3.687 3.960 0.004 0.000 0.257 14 G HA3 -0.275 3.687 3.960 0.004 0.000 0.257 14 G C 0.085 174.964 174.900 -0.036 0.000 0.997 14 G CA 0.417 45.480 45.100 -0.061 0.000 0.708 14 G HN 0.619 nan 8.290 nan 0.000 0.520 15 R N -1.369 119.114 120.500 -0.029 0.000 2.787 15 R HA 0.654 4.997 4.340 0.004 0.000 0.271 15 R C -0.166 176.187 176.300 0.087 0.000 0.993 15 R CA -0.521 55.586 56.100 0.013 0.000 0.993 15 R CB 1.466 31.761 30.300 -0.008 0.000 1.155 15 R HN 0.195 nan 8.270 nan 0.000 0.486 16 c N 1.694 120.363 118.600 0.114 0.000 2.364 16 c HA 0.328 4.900 4.570 0.004 0.000 0.356 16 c C -0.060 174.140 174.090 0.182 0.000 1.201 16 c CA -0.720 55.699 56.329 0.149 0.000 2.227 16 c CB 0.708 43.273 42.510 0.092 0.000 2.387 16 c HN 0.617 nan 8.230 nan 0.000 0.546 17 L N 3.931 125.238 121.223 0.140 0.000 2.477 17 L HA 0.265 4.608 4.340 0.004 0.000 0.272 17 L C -0.005 177.019 176.870 0.257 0.000 1.157 17 L CA 1.306 56.162 54.840 0.026 0.000 0.889 17 L CB -0.194 41.592 42.059 -0.455 0.000 1.158 17 L HN 0.680 nan 8.230 nan 0.000 0.473 18 D N 4.050 124.587 120.400 0.229 0.000 2.964 18 D HA 0.210 4.853 4.640 0.004 0.000 0.234 18 D C -1.341 175.066 176.300 0.179 0.000 1.223 18 D CA -0.449 53.676 54.000 0.208 0.000 0.889 18 D CB 2.257 43.168 40.800 0.185 0.000 1.609 18 D HN 0.250 nan 8.370 nan 0.000 0.523 19 V N 4.774 124.769 119.914 0.134 0.000 2.405 19 V HA 0.244 4.366 4.120 0.004 0.000 0.264 19 V C -2.003 174.120 176.094 0.049 0.000 1.048 19 V CA -1.322 61.046 62.300 0.114 0.000 0.966 19 V CB 0.764 32.653 31.823 0.110 0.000 1.015 19 V HN 0.454 nan 8.190 nan 0.000 0.477 20 P HA 0.045 nan 4.420 nan 0.000 0.261 20 P C 0.227 177.489 177.300 -0.063 0.000 1.183 20 P CA 0.537 63.607 63.100 -0.049 0.000 0.761 20 P CB 0.144 31.844 31.700 0.001 0.000 0.785 21 D N 2.745 123.057 120.400 -0.146 0.000 3.012 21 D HA -0.269 4.373 4.640 0.004 0.000 0.222 21 D C 0.470 176.733 176.300 -0.062 0.000 1.167 21 D CA 1.437 55.367 54.000 -0.116 0.000 0.854 21 D CB -1.669 39.083 40.800 -0.081 0.000 1.107 21 D HN 0.658 nan 8.370 nan 0.000 0.421 22 A N -0.838 121.971 122.820 -0.019 0.000 2.799 22 A HA -0.274 4.049 4.320 0.004 0.000 0.287 22 A C 0.874 178.470 177.584 0.019 0.000 1.484 22 A CA 1.587 53.660 52.037 0.058 0.000 0.813 22 A CB -1.853 17.158 19.000 0.018 0.000 1.009 22 A HN 0.820 nan 8.150 nan 0.000 0.545 23 S N -0.470 115.248 115.700 0.029 0.000 2.572 23 S HA 0.433 4.906 4.470 0.004 0.000 0.279 23 S C 1.405 176.001 174.600 -0.006 0.000 1.341 23 S CA 0.854 59.049 58.200 -0.008 0.000 1.043 23 S CB 0.513 63.722 63.200 0.016 0.000 0.887 23 S HN 1.590 nan 8.310 nan 0.000 0.516 24 T N 0.618 115.106 114.554 -0.111 0.000 3.182 24 T HA 0.318 4.671 4.350 0.004 0.000 0.277 24 T C 0.008 174.677 174.700 -0.052 0.000 1.013 24 T CA -0.518 61.501 62.100 -0.135 0.000 0.900 24 T CB -0.051 68.620 68.868 -0.329 0.000 1.098 24 T HN 0.322 nan 8.240 nan 0.000 0.543 25 S N 2.906 118.591 115.700 -0.026 0.000 2.474 25 S HA 0.313 4.785 4.470 0.004 0.000 0.276 25 S C -0.210 174.375 174.600 -0.026 0.000 1.227 25 S CA -0.615 57.564 58.200 -0.035 0.000 1.050 25 S CB 0.398 63.585 63.200 -0.022 0.000 0.939 25 S HN 0.396 nan 8.310 nan 0.000 0.490 26 D N 1.738 122.071 120.400 -0.111 0.000 2.525 26 D HA 0.337 4.979 4.640 0.004 0.000 0.235 26 D C 1.348 177.634 176.300 -0.022 0.000 1.137 26 D CA 1.599 55.471 54.000 -0.213 0.000 0.868 26 D CB 0.355 40.742 40.800 -0.688 0.000 1.180 26 D HN 0.835 nan 8.370 nan 0.000 0.465 27 G N 1.625 110.529 108.800 0.173 0.000 2.175 27 G HA2 -0.267 3.696 3.960 0.004 0.000 0.244 27 G HA3 -0.267 3.696 3.960 0.004 0.000 0.244 27 G C 0.509 175.503 174.900 0.158 0.000 0.982 27 G CA 0.216 45.457 45.100 0.234 0.000 0.641 27 G HN 0.587 nan 8.290 nan 0.000 0.527 28 T N 1.602 116.234 114.554 0.131 0.000 2.799 28 T HA 0.410 4.763 4.350 0.004 0.000 0.296 28 T C 0.446 175.222 174.700 0.126 0.000 0.947 28 T CA 0.337 62.503 62.100 0.110 0.000 1.141 28 T CB 1.441 70.368 68.868 0.097 0.000 0.891 28 T HN 0.521 nan 8.240 nan 0.000 0.533 29 Q N 3.474 123.339 119.800 0.108 0.000 2.332 29 Q HA 0.194 4.537 4.340 0.004 0.000 0.263 29 Q C -0.262 175.797 176.000 0.098 0.000 0.979 29 Q CA -0.709 55.156 55.803 0.102 0.000 0.885 29 Q CB 0.407 29.199 28.738 0.090 0.000 1.218 29 Q HN 0.417 nan 8.270 nan 0.000 0.405 30 L N 3.224 124.497 121.223 0.084 0.000 2.464 30 L HA 0.170 4.513 4.340 0.004 0.000 0.264 30 L C 0.335 177.255 176.870 0.083 0.000 1.199 30 L CA 0.583 55.468 54.840 0.076 0.000 0.818 30 L CB 0.819 42.873 42.059 -0.009 0.000 1.102 30 L HN 0.873 nan 8.230 nan 0.000 0.473 31 Q N 0.844 120.712 119.800 0.113 0.000 2.615 31 Q HA 0.617 4.959 4.340 0.004 0.000 0.298 31 Q C -1.534 174.580 176.000 0.189 0.000 1.023 31 Q CA -0.962 54.935 55.803 0.156 0.000 0.768 31 Q CB 1.896 30.758 28.738 0.207 0.000 1.500 31 Q HN 0.411 nan 8.270 nan 0.000 0.441 32 L N 1.025 122.374 121.223 0.211 0.000 2.350 32 L HA 0.553 4.895 4.340 0.004 0.000 0.275 32 L C -0.644 176.416 176.870 0.317 0.000 1.099 32 L CA -0.485 54.485 54.840 0.217 0.000 0.808 32 L CB 0.829 42.967 42.059 0.133 0.000 1.149 32 L HN 0.558 nan 8.230 nan 0.000 0.442 33 W N 2.281 123.605 121.300 0.041 0.000 3.213 33 W HA 0.184 4.846 4.660 0.003 0.000 0.318 33 W C -1.088 175.432 176.519 0.001 0.000 1.248 33 W CA -0.719 56.643 57.345 0.028 0.000 1.187 33 W CB 2.089 31.571 29.460 0.037 0.000 1.403 33 W HN 0.453 nan 8.180 nan 0.000 0.556 34 D N 2.326 122.603 120.400 -0.205 0.000 2.648 34 D HA -0.032 4.610 4.640 0.004 0.000 0.229 34 D C 0.435 176.809 176.300 0.123 0.000 1.119 34 D CA 1.002 54.983 54.000 -0.032 0.000 0.850 34 D CB 0.607 41.371 40.800 -0.059 0.000 1.169 34 D HN 0.141 nan 8.370 nan 0.000 0.489 35 c N 4.107 122.739 118.600 0.054 0.000 2.653 35 c HA 0.270 4.842 4.570 0.004 0.000 0.421 35 c C 0.799 174.931 174.090 0.071 0.000 1.334 35 c CA -0.167 56.167 56.329 0.009 0.000 1.885 35 c CB -0.871 41.659 42.510 0.033 0.000 2.645 35 c HN 0.724 nan 8.230 nan 0.000 0.601 36 H N -0.530 118.616 119.070 0.125 0.000 2.905 36 H HA 0.324 4.883 4.556 0.005 0.000 0.280 36 H C 0.061 175.429 175.328 0.067 0.000 1.445 36 H CA -0.081 56.024 56.048 0.094 0.000 1.165 36 H CB 0.793 30.621 29.762 0.108 0.000 1.857 36 H HN 0.433 nan 8.280 nan 0.000 0.567 37 S N -0.419 115.476 115.700 0.325 0.000 2.605 37 S HA 0.218 4.690 4.470 0.004 0.000 0.217 37 S C 1.031 175.744 174.600 0.188 0.000 0.958 37 S CA -0.023 58.287 58.200 0.183 0.000 0.919 37 S CB -0.499 62.761 63.200 0.100 0.000 0.780 37 S HN 0.811 nan 8.310 nan 0.000 0.507 38 G N 1.866 110.899 108.800 0.389 0.000 2.491 38 G HA2 0.304 4.266 3.960 0.004 0.000 0.238 38 G HA3 0.304 4.266 3.960 0.004 0.000 0.238 38 G C 1.002 175.973 174.900 0.117 0.000 1.277 38 G CA 0.147 45.377 45.100 0.216 0.000 0.851 38 G HN 0.430 nan 8.290 nan 0.000 0.573 39 T N -0.535 114.058 114.554 0.064 0.000 2.962 39 T HA -0.188 4.165 4.350 0.004 0.000 0.270 39 T C 1.825 176.446 174.700 -0.131 0.000 1.088 39 T CA 1.245 63.349 62.100 0.006 0.000 1.127 39 T CB -0.210 68.717 68.868 0.099 0.000 0.883 39 T HN 0.611 nan 8.240 nan 0.000 0.493 40 N N 1.258 119.945 118.700 -0.021 0.000 2.571 40 N HA -0.072 4.670 4.740 0.004 0.000 0.189 40 N C 1.206 176.572 175.510 -0.239 0.000 1.154 40 N CA 0.394 53.340 53.050 -0.172 0.000 0.907 40 N CB -0.283 38.246 38.487 0.069 0.000 0.977 40 N HN 0.591 nan 8.380 nan 0.000 0.449 41 Q N -0.640 119.047 119.800 -0.189 0.000 2.149 41 Q HA 0.175 4.517 4.340 0.004 0.000 0.221 41 Q C -0.556 175.353 176.000 -0.152 0.000 0.807 41 Q CA -0.193 55.561 55.803 -0.082 0.000 1.000 41 Q CB 0.763 29.466 28.738 -0.058 0.000 1.157 41 Q HN 0.296 nan 8.270 nan 0.000 0.487 42 Q N 0.090 119.648 119.800 -0.403 0.000 2.368 42 Q HA 0.210 4.552 4.340 0.004 0.000 0.256 42 Q C -1.226 174.458 176.000 -0.527 0.000 0.980 42 Q CA 0.224 55.853 55.803 -0.290 0.000 0.887 42 Q CB 0.518 29.149 28.738 -0.179 0.000 1.221 42 Q HN 0.127 nan 8.270 nan 0.000 0.458 43 W N 1.279 122.510 121.300 -0.115 0.000 2.475 43 W HA 0.646 5.309 4.660 0.004 0.000 0.317 43 W C -0.193 176.272 176.519 -0.090 0.000 1.046 43 W CA -0.774 56.492 57.345 -0.132 0.000 1.215 43 W CB 1.597 30.956 29.460 -0.168 0.000 1.335 43 W HN 0.573 nan 8.180 nan 0.000 0.471 44 A N 2.574 125.461 122.820 0.112 0.000 2.271 44 A HA 0.832 5.154 4.320 0.004 0.000 0.317 44 A C -0.287 177.348 177.584 0.085 0.000 1.245 44 A CA -0.736 51.343 52.037 0.070 0.000 0.857 44 A CB 0.412 19.426 19.000 0.024 0.000 1.175 44 A HN 0.728 nan 8.150 nan 0.000 0.512 45 A N 2.798 125.658 122.820 0.065 0.000 2.362 45 A HA 0.619 4.941 4.320 0.004 0.000 0.276 45 A C 0.753 178.366 177.584 0.048 0.000 1.153 45 A CA 0.351 52.421 52.037 0.055 0.000 0.813 45 A CB -0.210 18.814 19.000 0.040 0.000 1.081 45 A HN 1.412 nan 8.150 nan 0.000 0.507 46 T N -0.677 113.907 114.554 0.051 0.000 2.952 46 T HA 0.410 4.763 4.350 0.004 0.000 0.286 46 T C 0.178 174.896 174.700 0.031 0.000 1.024 46 T CA -0.506 61.617 62.100 0.038 0.000 1.029 46 T CB 1.165 70.057 68.868 0.039 0.000 1.094 46 T HN 0.409 nan 8.240 nan 0.000 0.515 47 D N 0.908 121.321 120.400 0.021 0.000 2.218 47 D HA 0.014 4.656 4.640 0.004 0.000 0.204 47 D C 2.033 178.338 176.300 0.007 0.000 0.976 47 D CA 1.362 55.370 54.000 0.014 0.000 0.853 47 D CB -0.511 40.295 40.800 0.011 0.000 0.939 47 D HN 0.770 nan 8.370 nan 0.000 0.481 48 A N -0.334 122.490 122.820 0.006 0.000 2.235 48 A HA 0.369 4.692 4.320 0.004 0.000 0.208 48 A C 1.778 179.354 177.584 -0.014 0.000 1.172 48 A CA 1.095 53.126 52.037 -0.010 0.000 0.786 48 A CB -0.317 18.674 19.000 -0.015 0.000 0.804 48 A HN 0.255 nan 8.150 nan 0.000 0.479 49 G N -0.782 108.026 108.800 0.013 0.000 2.157 49 G HA2 -0.222 3.741 3.960 0.004 0.000 0.248 49 G HA3 -0.222 3.741 3.960 0.004 0.000 0.248 49 G C -0.117 174.841 174.900 0.097 0.000 0.979 49 G CA 0.316 45.435 45.100 0.032 0.000 0.650 49 G HN 0.636 nan 8.290 nan 0.000 0.529 50 E N -0.684 119.574 120.200 0.096 0.000 2.314 50 E HA 0.689 5.041 4.350 0.004 0.000 0.262 50 E C 0.142 176.841 176.600 0.164 0.000 1.093 50 E CA -0.535 55.963 56.400 0.165 0.000 0.908 50 E CB 1.190 30.954 29.700 0.106 0.000 1.091 50 E HN 0.229 nan 8.360 nan 0.000 0.425 51 L N 2.168 123.495 121.223 0.172 0.000 2.345 51 L HA 0.411 4.753 4.340 0.004 0.000 0.274 51 L C -0.243 176.800 176.870 0.287 0.000 0.999 51 L CA -0.379 54.535 54.840 0.124 0.000 0.849 51 L CB 0.965 42.929 42.059 -0.158 0.000 1.220 51 L HN 0.285 nan 8.230 nan 0.000 0.422 52 R N 2.175 122.812 120.500 0.228 0.000 2.474 52 R HA 0.685 5.028 4.340 0.004 0.000 0.295 52 R C -0.984 175.251 176.300 -0.107 0.000 0.980 52 R CA -0.678 55.491 56.100 0.116 0.000 0.934 52 R CB 2.900 33.230 30.300 0.050 0.000 1.101 52 R HN 0.289 nan 8.270 nan 0.000 0.469 53 V N 4.035 123.715 119.914 -0.390 0.000 2.769 53 V HA 0.251 4.374 4.120 0.004 0.000 0.312 53 V C -0.813 174.961 176.094 -0.534 0.000 1.061 53 V CA -0.380 61.381 62.300 -0.898 0.000 0.931 53 V CB 1.052 31.796 31.823 -1.799 0.000 1.010 53 V HN 0.916 nan 8.190 nan 0.000 0.433 54 Y N 3.932 124.070 120.300 -0.269 0.000 4.753 54 Y HA -0.238 4.315 4.550 0.005 0.000 0.232 54 Y C 1.716 177.555 175.900 -0.101 0.000 1.029 54 Y CA 1.325 59.328 58.100 -0.160 0.000 1.996 54 Y CB -2.007 36.372 38.460 -0.136 0.000 1.602 54 Y HN 1.537 nan 8.280 nan 0.000 0.621 55 G N -0.062 108.740 108.800 0.003 0.000 2.347 55 G HA2 -0.395 3.567 3.960 0.004 0.000 0.247 55 G HA3 -0.395 3.567 3.960 0.004 0.000 0.247 55 G C 0.554 175.476 174.900 0.037 0.000 1.037 55 G CA 1.065 46.174 45.100 0.015 0.000 0.622 55 G HN 0.878 nan 8.290 nan 0.000 0.521 56 D N -0.780 119.660 120.400 0.066 0.000 2.556 56 D HA 0.271 4.914 4.640 0.004 0.000 0.237 56 D C 0.364 176.724 176.300 0.099 0.000 1.296 56 D CA -0.026 54.018 54.000 0.073 0.000 0.807 56 D CB 0.281 41.116 40.800 0.058 0.000 1.084 56 D HN 0.249 nan 8.370 nan 0.000 0.510 57 K N 0.291 120.755 120.400 0.107 0.000 2.259 57 K HA 0.491 4.813 4.320 0.004 0.000 0.252 57 K C -0.851 175.834 176.600 0.142 0.000 0.936 57 K CA -0.512 55.857 56.287 0.136 0.000 0.810 57 K CB 2.271 34.875 32.500 0.174 0.000 1.143 57 K HN 0.033 nan 8.250 nan 0.000 0.427 58 c N 2.237 120.963 118.600 0.211 0.000 2.376 58 c HA 0.356 4.928 4.570 0.004 0.000 0.335 58 c C 0.200 174.476 174.090 0.311 0.000 1.229 58 c CA -0.920 55.557 56.329 0.246 0.000 1.867 58 c CB 0.543 43.178 42.510 0.208 0.000 2.319 58 c HN 0.741 nan 8.230 nan 0.000 0.515 59 L N 4.240 125.653 121.223 0.316 0.000 2.513 59 L HA 0.241 4.584 4.340 0.004 0.000 0.272 59 L C 0.023 177.143 176.870 0.416 0.000 1.187 59 L CA 1.425 56.371 54.840 0.177 0.000 0.895 59 L CB -0.038 41.810 42.059 -0.351 0.000 1.147 59 L HN 0.671 nan 8.230 nan 0.000 0.483 60 D N 4.575 125.198 120.400 0.372 0.000 2.855 60 D HA 0.418 5.060 4.640 0.004 0.000 0.241 60 D C -1.293 175.186 176.300 0.298 0.000 1.277 60 D CA -0.445 53.755 54.000 0.334 0.000 0.918 60 D CB 1.984 42.951 40.800 0.279 0.000 1.462 60 D HN 0.689 nan 8.370 nan 0.000 0.559 61 A N 2.645 125.601 122.820 0.226 0.000 2.302 61 A HA 0.572 4.895 4.320 0.004 0.000 0.295 61 A C 1.012 178.632 177.584 0.060 0.000 1.235 61 A CA 0.159 52.283 52.037 0.145 0.000 0.876 61 A CB 0.961 19.976 19.000 0.026 0.000 1.133 61 A HN 0.617 nan 8.150 nan 0.000 0.533 62 A N 2.611 125.472 122.820 0.068 0.000 2.119 62 A HA 0.440 4.762 4.320 0.004 0.000 0.217 62 A C 1.193 178.787 177.584 0.017 0.000 1.153 62 A CA 1.534 53.590 52.037 0.031 0.000 0.692 62 A CB -0.237 18.796 19.000 0.054 0.000 0.799 62 A HN 1.574 nan 8.150 nan 0.000 0.458 63 G N -2.730 106.084 108.800 0.023 0.000 2.749 63 G HA2 0.416 4.378 3.960 0.004 0.000 0.300 63 G HA3 0.416 4.378 3.960 0.004 0.000 0.300 63 G C 0.139 175.037 174.900 -0.002 0.000 1.352 63 G CA 0.640 45.746 45.100 0.011 0.000 0.789 63 G HN 0.427 nan 8.290 nan 0.000 0.509 64 T N -2.413 112.136 114.554 -0.008 0.000 3.091 64 T HA 0.425 4.778 4.350 0.004 0.000 0.277 64 T C 0.801 175.490 174.700 -0.018 0.000 0.996 64 T CA 0.691 62.777 62.100 -0.024 0.000 0.897 64 T CB -0.155 68.692 68.868 -0.034 0.000 1.109 64 T HN 1.023 nan 8.240 nan 0.000 0.534 65 S N 1.113 116.811 115.700 -0.002 0.000 2.664 65 S HA 0.610 5.083 4.470 0.004 0.000 0.304 65 S C -0.387 174.218 174.600 0.009 0.000 1.099 65 S CA -0.944 57.251 58.200 -0.007 0.000 1.003 65 S CB 0.656 63.856 63.200 0.000 0.000 1.092 65 S HN 0.119 nan 8.310 nan 0.000 0.525 66 N N 0.841 119.531 118.700 -0.017 0.000 2.357 66 N HA 0.337 5.080 4.740 0.004 0.000 0.257 66 N C 1.336 176.911 175.510 0.108 0.000 1.250 66 N CA 1.714 54.776 53.050 0.020 0.000 0.862 66 N CB 0.261 38.700 38.487 -0.079 0.000 1.066 66 N HN 1.206 nan 8.380 nan 0.000 0.468 67 G N 0.840 109.744 108.800 0.174 0.000 2.199 67 G HA2 -0.292 3.670 3.960 0.004 0.000 0.254 67 G HA3 -0.292 3.670 3.960 0.004 0.000 0.254 67 G C 0.177 175.139 174.900 0.103 0.000 0.982 67 G CA 0.229 45.413 45.100 0.141 0.000 0.632 67 G HN 0.595 nan 8.290 nan 0.000 0.529 68 S N 1.423 117.178 115.700 0.092 0.000 2.552 68 S HA 0.306 4.779 4.470 0.004 0.000 0.289 68 S C 0.792 175.449 174.600 0.094 0.000 1.304 68 S CA 0.243 58.490 58.200 0.079 0.000 1.063 68 S CB 0.644 63.883 63.200 0.065 0.000 0.848 68 S HN 0.479 nan 8.310 nan 0.000 0.499 69 K N 1.878 122.330 120.400 0.087 0.000 2.326 69 K HA 0.270 4.592 4.320 0.004 0.000 0.275 69 K C -0.666 175.999 176.600 0.108 0.000 1.018 69 K CA -0.305 56.038 56.287 0.093 0.000 0.962 69 K CB 0.589 33.141 32.500 0.087 0.000 0.953 69 K HN 0.269 nan 8.250 nan 0.000 0.475 70 V N 3.993 123.969 119.914 0.102 0.000 2.398 70 V HA 0.192 4.315 4.120 0.004 0.000 0.286 70 V C -0.017 176.132 176.094 0.092 0.000 1.026 70 V CA -0.509 61.855 62.300 0.106 0.000 0.868 70 V CB 1.139 32.987 31.823 0.042 0.000 0.982 70 V HN 0.842 nan 8.190 nan 0.000 0.443 71 Q N 4.894 124.777 119.800 0.139 0.000 2.605 71 Q HA 0.750 5.092 4.340 0.004 0.000 0.296 71 Q C -0.857 175.278 176.000 0.225 0.000 1.056 71 Q CA -1.044 54.864 55.803 0.175 0.000 0.778 71 Q CB 2.744 31.608 28.738 0.210 0.000 1.497 71 Q HN 0.699 nan 8.270 nan 0.000 0.443 72 I N -1.740 118.978 120.570 0.247 0.000 2.499 72 I HA 0.694 4.866 4.170 0.004 0.000 0.296 72 I C -1.228 175.092 176.117 0.338 0.000 0.992 72 I CA -0.799 60.668 61.300 0.278 0.000 1.297 72 I CB 0.878 39.017 38.000 0.231 0.000 1.410 72 I HN 0.703 nan 8.210 nan 0.000 0.507 73 Y N 2.008 122.415 120.300 0.178 0.000 2.565 73 Y HA 0.311 4.863 4.550 0.004 0.000 0.330 73 Y C -0.265 175.746 175.900 0.185 0.000 1.150 73 Y CA -0.643 57.564 58.100 0.177 0.000 1.055 73 Y CB 2.171 40.755 38.460 0.206 0.000 1.337 73 Y HN 0.752 nan 8.280 nan 0.000 0.457 74 S N 2.062 117.846 115.700 0.140 0.000 2.558 74 S HA 0.053 4.525 4.470 0.004 0.000 0.293 74 S C -0.437 174.396 174.600 0.388 0.000 1.292 74 S CA -0.165 58.157 58.200 0.204 0.000 1.063 74 S CB -0.212 63.050 63.200 0.104 0.000 0.831 74 S HN 0.579 nan 8.310 nan 0.000 0.499 75 c N 5.301 124.062 118.600 0.268 0.000 2.637 75 c HA 0.274 4.846 4.570 0.004 0.000 0.418 75 c C 1.430 175.703 174.090 0.305 0.000 1.319 75 c CA -0.522 55.942 56.329 0.226 0.000 1.949 75 c CB -0.864 41.723 42.510 0.129 0.000 2.639 75 c HN 1.085 nan 8.230 nan 0.000 0.594 76 W N 1.100 122.456 121.300 0.093 0.000 1.807 76 W HA 0.378 5.042 4.660 0.007 0.000 0.251 76 W C 0.678 177.221 176.519 0.040 0.000 0.848 76 W CA 0.128 57.512 57.345 0.065 0.000 1.157 76 W CB -0.764 28.738 29.460 0.071 0.000 0.992 76 W HN 0.933 nan 8.180 nan 0.000 0.506 77 G N 1.456 110.031 108.800 -0.374 0.000 2.157 77 G HA2 -0.173 3.789 3.960 0.004 0.000 0.239 77 G HA3 -0.173 3.789 3.960 0.004 0.000 0.239 77 G C 0.597 175.080 174.900 -0.695 0.000 0.982 77 G CA -0.103 44.777 45.100 -0.367 0.000 0.650 77 G HN 0.668 nan 8.290 nan 0.000 0.527 78 G N -0.462 107.371 108.800 -1.610 0.000 2.594 78 G HA2 0.427 4.389 3.960 0.004 0.000 0.243 78 G HA3 0.427 4.389 3.960 0.004 0.000 0.243 78 G C 0.561 175.033 174.900 -0.713 0.000 1.229 78 G CA 0.452 44.604 45.100 -1.580 0.000 0.843 78 G HN 0.053 nan 8.290 nan 0.000 0.578 79 D N -0.517 119.630 120.400 -0.421 0.000 2.312 79 D HA -0.120 4.523 4.640 0.004 0.000 0.211 79 D C 2.207 178.286 176.300 -0.369 0.000 0.964 79 D CA 0.982 54.792 54.000 -0.317 0.000 0.877 79 D CB -0.013 40.664 40.800 -0.205 0.000 0.924 79 D HN 0.735 nan 8.370 nan 0.000 0.515 80 N N -0.254 118.248 118.700 -0.330 0.000 2.521 80 N HA -0.082 4.661 4.740 0.004 0.000 0.188 80 N C 1.031 176.325 175.510 -0.360 0.000 1.146 80 N CA 0.313 53.168 53.050 -0.325 0.000 0.893 80 N CB 0.060 38.465 38.487 -0.136 0.000 0.975 80 N HN 0.075 nan 8.380 nan 0.000 0.451 81 Q N -0.325 119.249 119.800 -0.377 0.000 2.179 81 Q HA 0.217 4.560 4.340 0.004 0.000 0.213 81 Q C -0.598 175.260 176.000 -0.238 0.000 0.833 81 Q CA -0.017 55.671 55.803 -0.193 0.000 0.990 81 Q CB 0.675 29.293 28.738 -0.199 0.000 1.132 81 Q HN 0.327 nan 8.270 nan 0.000 0.493 82 K N 0.292 120.374 120.400 -0.530 0.000 2.207 82 K HA 0.453 4.775 4.320 0.004 0.000 0.255 82 K C -1.375 174.786 176.600 -0.732 0.000 0.941 82 K CA -0.393 55.652 56.287 -0.404 0.000 0.825 82 K CB 1.343 33.676 32.500 -0.278 0.000 1.119 82 K HN -0.073 nan 8.250 nan 0.000 0.430 83 W N 1.610 122.859 121.300 -0.084 0.000 2.900 83 W HA 0.354 5.015 4.660 0.001 0.000 0.336 83 W C -0.329 176.153 176.519 -0.063 0.000 1.064 83 W CA -0.764 56.531 57.345 -0.084 0.000 1.237 83 W CB 1.301 30.691 29.460 -0.116 0.000 1.391 83 W HN 0.318 nan 8.180 nan 0.000 0.468 84 R N 3.589 124.171 120.500 0.137 0.000 2.216 84 R HA 0.423 4.765 4.340 0.004 0.000 0.332 84 R C -0.679 175.683 176.300 0.104 0.000 1.056 84 R CA -0.332 55.819 56.100 0.084 0.000 0.901 84 R CB 0.367 30.693 30.300 0.042 0.000 1.039 84 R HN 0.664 nan 8.270 nan 0.000 0.456 85 L N 5.429 126.699 121.223 0.078 0.000 2.352 85 L HA 0.289 4.632 4.340 0.004 0.000 0.272 85 L C -0.206 176.697 176.870 0.055 0.000 1.109 85 L CA -0.438 54.440 54.840 0.063 0.000 0.952 85 L CB 0.518 42.603 42.059 0.043 0.000 1.314 85 L HN 0.661 nan 8.230 nan 0.000 0.427 86 N N 0.068 118.805 118.700 0.063 0.000 2.467 86 N HA 0.032 4.774 4.740 0.004 0.000 0.262 86 N C 1.214 176.752 175.510 0.047 0.000 1.234 86 N CA 0.012 53.093 53.050 0.051 0.000 0.952 86 N CB 1.037 39.556 38.487 0.055 0.000 1.158 86 N HN 0.518 nan 8.380 nan 0.000 0.463 87 S N -0.095 115.625 115.700 0.035 0.000 2.447 87 S HA -0.164 4.309 4.470 0.004 0.000 0.233 87 S C 0.970 175.587 174.600 0.028 0.000 1.006 87 S CA 1.023 59.241 58.200 0.029 0.000 0.957 87 S CB -0.240 62.972 63.200 0.021 0.000 0.773 87 S HN 0.768 nan 8.310 nan 0.000 0.507 88 D N 0.413 120.832 120.400 0.031 0.000 2.319 88 D HA 0.273 4.915 4.640 0.004 0.000 0.230 88 D C 1.381 177.699 176.300 0.031 0.000 1.094 88 D CA 0.508 54.523 54.000 0.025 0.000 0.856 88 D CB -0.603 40.211 40.800 0.022 0.000 0.915 88 D HN 0.542 nan 8.370 nan 0.000 0.517 89 G N 0.185 109.016 108.800 0.052 0.000 2.199 89 G HA2 -0.299 3.663 3.960 0.004 0.000 0.254 89 G HA3 -0.299 3.663 3.960 0.004 0.000 0.254 89 G C 0.432 175.420 174.900 0.147 0.000 0.982 89 G CA 0.366 45.512 45.100 0.077 0.000 0.632 89 G HN 0.841 nan 8.290 nan 0.000 0.529 90 S N -0.625 115.151 115.700 0.127 0.000 2.576 90 S HA 0.620 5.092 4.470 0.004 0.000 0.276 90 S C -0.059 174.650 174.600 0.181 0.000 1.339 90 S CA -0.031 58.275 58.200 0.177 0.000 1.039 90 S CB 2.405 65.678 63.200 0.123 0.000 0.902 90 S HN 1.087 nan 8.310 nan 0.000 0.516 91 V N 3.349 123.388 119.914 0.208 0.000 2.357 91 V HA 0.354 4.477 4.120 0.004 0.000 0.281 91 V C -0.615 175.624 176.094 0.242 0.000 1.015 91 V CA -0.685 61.691 62.300 0.127 0.000 0.827 91 V CB 1.213 32.952 31.823 -0.140 0.000 1.018 91 V HN 0.843 nan 8.190 nan 0.000 0.432 92 V N 3.666 123.730 119.914 0.249 0.000 2.370 92 V HA 0.604 4.726 4.120 0.004 0.000 0.283 92 V C 1.013 177.191 176.094 0.140 0.000 1.023 92 V CA -0.482 61.937 62.300 0.199 0.000 0.857 92 V CB 1.736 33.615 31.823 0.094 0.000 0.985 92 V HN 0.860 nan 8.190 nan 0.000 0.443 93 G N 3.200 111.998 108.800 -0.003 0.000 2.365 93 G HA2 0.324 4.286 3.960 0.004 0.000 0.249 93 G HA3 0.324 4.286 3.960 0.004 0.000 0.249 93 G C 0.951 175.629 174.900 -0.370 0.000 1.288 93 G CA -0.243 44.511 45.100 -0.576 0.000 0.887 93 G HN 0.549 nan 8.290 nan 0.000 0.524 94 V N 2.115 121.766 119.914 -0.438 0.000 2.307 94 V HA -0.228 3.894 4.120 0.004 0.000 0.245 94 V C 2.851 178.812 176.094 -0.222 0.000 1.045 94 V CA 2.324 64.465 62.300 -0.265 0.000 1.024 94 V CB -0.660 31.011 31.823 -0.253 0.000 0.651 94 V HN 0.873 nan 8.190 nan 0.000 0.449 95 Q N 0.301 119.940 119.800 -0.268 0.000 2.084 95 Q HA -0.199 4.144 4.340 0.004 0.000 0.202 95 Q C 2.341 178.256 176.000 -0.143 0.000 0.978 95 Q CA 2.241 57.933 55.803 -0.185 0.000 0.844 95 Q CB -0.070 28.557 28.738 -0.186 0.000 0.898 95 Q HN 0.776 nan 8.270 nan 0.000 0.426 96 S N -1.917 113.685 115.700 -0.164 0.000 2.458 96 S HA 0.154 4.627 4.470 0.004 0.000 0.223 96 S C 1.494 176.045 174.600 -0.082 0.000 1.019 96 S CA 0.623 58.759 58.200 -0.106 0.000 0.937 96 S CB 0.265 63.409 63.200 -0.095 0.000 0.788 96 S HN 0.644 nan 8.310 nan 0.000 0.511 97 G N 1.183 109.929 108.800 -0.090 0.000 2.166 97 G HA2 -0.234 3.728 3.960 0.004 0.000 0.260 97 G HA3 -0.234 3.728 3.960 0.004 0.000 0.260 97 G C -0.064 174.821 174.900 -0.024 0.000 0.986 97 G CA 0.777 45.845 45.100 -0.054 0.000 0.683 97 G HN 0.564 nan 8.290 nan 0.000 0.527 98 L N -0.787 120.428 121.223 -0.013 0.000 2.334 98 L HA 0.603 4.946 4.340 0.004 0.000 0.270 98 L C 0.794 177.732 176.870 0.114 0.000 1.018 98 L CA -1.247 53.612 54.840 0.032 0.000 0.811 98 L CB 1.694 43.766 42.059 0.022 0.000 1.271 98 L HN 0.141 nan 8.230 nan 0.000 0.443 99 c N 1.735 120.427 118.600 0.154 0.000 2.401 99 c HA 0.329 4.902 4.570 0.004 0.000 0.365 99 c C 0.415 174.662 174.090 0.261 0.000 1.250 99 c CA -0.684 55.776 56.329 0.218 0.000 2.131 99 c CB 0.889 43.525 42.510 0.209 0.000 2.445 99 c HN 0.496 nan 8.230 nan 0.000 0.550 100 L N 4.414 125.786 121.223 0.248 0.000 2.534 100 L HA 0.203 4.545 4.340 0.004 0.000 0.271 100 L C 0.101 177.190 176.870 0.366 0.000 1.178 100 L CA 1.386 56.300 54.840 0.123 0.000 0.907 100 L CB -0.121 41.734 42.059 -0.340 0.000 1.164 100 L HN 0.682 nan 8.230 nan 0.000 0.482 101 D N 4.423 125.006 120.400 0.305 0.000 2.964 101 D HA 0.390 5.032 4.640 0.004 0.000 0.234 101 D C -1.224 175.215 176.300 0.232 0.000 1.223 101 D CA -0.543 53.629 54.000 0.286 0.000 0.889 101 D CB 2.062 42.997 40.800 0.224 0.000 1.609 101 D HN 0.696 nan 8.370 nan 0.000 0.523 102 A N 3.497 126.428 122.820 0.186 0.000 2.396 102 A HA 0.364 4.686 4.320 0.004 0.000 0.279 102 A C 0.485 178.086 177.584 0.028 0.000 1.165 102 A CA -0.399 51.706 52.037 0.114 0.000 0.824 102 A CB 0.363 19.392 19.000 0.048 0.000 1.100 102 A HN 0.431 nan 8.150 nan 0.000 0.516 103 V N 2.954 122.890 119.914 0.038 0.000 2.681 103 V HA 0.241 4.364 4.120 0.004 0.000 0.306 103 V C 1.679 177.753 176.094 -0.033 0.000 1.077 103 V CA 1.843 64.145 62.300 0.004 0.000 1.224 103 V CB -0.007 31.835 31.823 0.031 0.000 0.879 103 V HN 1.912 nan 8.190 nan 0.000 0.494 104 G N 4.802 113.556 108.800 -0.077 0.000 2.203 104 G HA2 -0.360 3.602 3.960 0.004 0.000 0.263 104 G HA3 -0.360 3.602 3.960 0.004 0.000 0.263 104 G C 0.564 175.412 174.900 -0.088 0.000 1.012 104 G CA 0.790 45.840 45.100 -0.082 0.000 0.749 104 G HN 1.483 nan 8.290 nan 0.000 0.512 105 N N -1.846 116.790 118.700 -0.107 0.000 2.714 105 N HA -0.123 4.619 4.740 0.004 0.000 0.250 105 N C 0.952 176.417 175.510 -0.075 0.000 1.117 105 N CA 2.290 55.281 53.050 -0.098 0.000 0.719 105 N CB -1.137 37.290 38.487 -0.100 0.000 1.081 105 N HN 1.724 nan 8.380 nan 0.000 0.557 106 G N -1.558 107.209 108.800 -0.055 0.000 2.527 106 G HA2 0.391 4.354 3.960 0.004 0.000 0.248 106 G HA3 0.391 4.354 3.960 0.004 0.000 0.248 106 G C 1.022 175.891 174.900 -0.051 0.000 1.231 106 G CA 0.304 45.379 45.100 -0.043 0.000 0.838 106 G HN 0.522 nan 8.290 nan 0.000 0.570 107 T N -1.992 112.529 114.554 -0.056 0.000 2.975 107 T HA 0.536 4.889 4.350 0.004 0.000 0.261 107 T C 1.074 175.731 174.700 -0.071 0.000 0.984 107 T CA 0.608 62.667 62.100 -0.068 0.000 0.911 107 T CB 0.261 69.082 68.868 -0.079 0.000 1.127 107 T HN 0.849 nan 8.240 nan 0.000 0.514 108 A N 2.194 124.973 122.820 -0.067 0.000 2.332 108 A HA 0.538 4.861 4.320 0.004 0.000 0.258 108 A C 0.237 177.749 177.584 -0.120 0.000 1.087 108 A CA -0.649 51.328 52.037 -0.100 0.000 0.802 108 A CB -0.097 18.855 19.000 -0.081 0.000 1.042 108 A HN 0.365 nan 8.150 nan 0.000 0.489 109 N N 0.173 118.718 118.700 -0.257 0.000 2.292 109 N HA 0.221 4.964 4.740 0.004 0.000 0.258 109 N C 1.209 176.669 175.510 -0.083 0.000 1.261 109 N CA 1.851 54.652 53.050 -0.414 0.000 0.845 109 N CB 0.507 38.338 38.487 -1.093 0.000 1.064 109 N HN 1.322 nan 8.380 nan 0.000 0.471 110 G N 1.021 109.944 108.800 0.205 0.000 2.195 110 G HA2 -0.290 3.673 3.960 0.004 0.000 0.246 110 G HA3 -0.290 3.673 3.960 0.004 0.000 0.246 110 G C 0.212 175.206 174.900 0.158 0.000 0.984 110 G CA 0.327 45.592 45.100 0.276 0.000 0.633 110 G HN 0.637 nan 8.290 nan 0.000 0.525 111 T N 2.380 116.997 114.554 0.105 0.000 2.871 111 T HA 0.412 4.765 4.350 0.004 0.000 0.296 111 T C 1.114 175.877 174.700 0.104 0.000 0.998 111 T CA 0.258 62.405 62.100 0.079 0.000 1.162 111 T CB 0.717 69.615 68.868 0.049 0.000 0.947 111 T HN 0.374 nan 8.240 nan 0.000 0.536 112 L N 3.569 124.845 121.223 0.089 0.000 2.466 112 L HA 0.441 4.783 4.340 0.004 0.000 0.257 112 L C 0.298 177.221 176.870 0.088 0.000 1.189 112 L CA -0.924 53.971 54.840 0.090 0.000 0.813 112 L CB 0.368 42.474 42.059 0.079 0.000 1.118 112 L HN 0.399 nan 8.230 nan 0.000 0.471 113 I N 1.117 121.733 120.570 0.077 0.000 2.474 113 I HA 0.369 4.542 4.170 0.004 0.000 0.294 113 I C -0.139 176.018 176.117 0.067 0.000 1.005 113 I CA -0.314 61.026 61.300 0.066 0.000 1.113 113 I CB 1.514 39.507 38.000 -0.012 0.000 1.289 113 I HN 0.729 nan 8.210 nan 0.000 0.436 114 Q N 5.522 125.378 119.800 0.093 0.000 2.687 114 Q HA 0.723 5.065 4.340 0.004 0.000 0.305 114 Q C -1.744 174.349 176.000 0.156 0.000 1.006 114 Q CA -1.009 54.864 55.803 0.118 0.000 0.763 114 Q CB 2.406 31.219 28.738 0.126 0.000 1.506 114 Q HN 0.446 nan 8.270 nan 0.000 0.459 115 L N 1.163 122.490 121.223 0.174 0.000 2.334 115 L HA 0.611 4.953 4.340 0.004 0.000 0.277 115 L C -1.113 175.905 176.870 0.247 0.000 1.075 115 L CA -0.767 54.190 54.840 0.196 0.000 0.804 115 L CB 0.813 42.958 42.059 0.142 0.000 1.174 115 L HN 0.657 nan 8.230 nan 0.000 0.438 116 Y N 0.149 120.501 120.300 0.087 0.000 2.558 116 Y HA 0.181 4.732 4.550 0.003 0.000 0.333 116 Y C -0.038 175.898 175.900 0.060 0.000 1.125 116 Y CA -0.807 57.331 58.100 0.065 0.000 1.039 116 Y CB 1.689 40.186 38.460 0.062 0.000 1.331 116 Y HN 0.545 nan 8.280 nan 0.000 0.456 117 T N 3.627 117.865 114.554 -0.528 0.000 2.819 117 T HA -0.064 4.288 4.350 0.004 0.000 0.282 117 T C -0.063 174.658 174.700 0.035 0.000 1.013 117 T CA 0.518 62.456 62.100 -0.269 0.000 1.159 117 T CB -0.713 67.903 68.868 -0.419 0.000 1.007 117 T HN 0.644 nan 8.240 nan 0.000 0.514 118 c N 4.595 123.223 118.600 0.046 0.000 2.638 118 c HA 0.212 4.785 4.570 0.004 0.000 0.410 118 c C 1.562 175.701 174.090 0.082 0.000 1.404 118 c CA -0.323 56.058 56.329 0.088 0.000 1.651 118 c CB -0.884 41.664 42.510 0.064 0.000 2.495 118 c HN 0.993 nan 8.230 nan 0.000 0.606 119 S N 1.457 117.220 115.700 0.104 0.000 2.960 119 S HA 0.094 4.566 4.470 0.004 0.000 0.256 119 S C 0.625 175.256 174.600 0.051 0.000 1.017 119 S CA -0.222 58.028 58.200 0.084 0.000 1.144 119 S CB -0.375 62.901 63.200 0.128 0.000 1.109 119 S HN 0.886 nan 8.310 nan 0.000 0.638 120 N N 1.820 120.547 118.700 0.044 0.000 2.708 120 N HA -0.140 4.602 4.740 0.004 0.000 0.251 120 N C 0.273 175.778 175.510 -0.007 0.000 1.123 120 N CA 0.898 53.958 53.050 0.018 0.000 0.739 120 N CB -1.374 37.120 38.487 0.011 0.000 1.113 120 N HN 0.650 nan 8.380 nan 0.000 0.561 121 G N -0.962 107.834 108.800 -0.006 0.000 2.544 121 G HA2 0.312 4.274 3.960 0.004 0.000 0.242 121 G HA3 0.312 4.274 3.960 0.004 0.000 0.242 121 G C 1.113 175.955 174.900 -0.096 0.000 1.247 121 G CA 0.142 45.216 45.100 -0.043 0.000 0.840 121 G HN 0.589 nan 8.290 nan 0.000 0.578 122 S N 0.625 116.254 115.700 -0.119 0.000 2.442 122 S HA -0.175 4.297 4.470 0.004 0.000 0.236 122 S C 1.767 176.202 174.600 -0.275 0.000 1.007 122 S CA 1.196 59.291 58.200 -0.175 0.000 0.965 122 S CB -0.248 62.865 63.200 -0.144 0.000 0.773 122 S HN 0.749 nan 8.310 nan 0.000 0.504 123 N N 1.172 119.733 118.700 -0.233 0.000 2.449 123 N HA -0.028 4.715 4.740 0.004 0.000 0.191 123 N C 0.833 176.170 175.510 -0.288 0.000 1.161 123 N CA 0.238 53.119 53.050 -0.282 0.000 0.863 123 N CB -0.333 38.056 38.487 -0.163 0.000 0.980 123 N HN 0.653 nan 8.380 nan 0.000 0.458 124 Q N -0.406 119.241 119.800 -0.254 0.000 2.149 124 Q HA 0.284 4.626 4.340 0.004 0.000 0.221 124 Q C -0.363 175.521 176.000 -0.194 0.000 0.807 124 Q CA -0.222 55.538 55.803 -0.071 0.000 1.000 124 Q CB 1.218 29.997 28.738 0.067 0.000 1.157 124 Q HN 0.228 nan 8.270 nan 0.000 0.487 125 R N 0.049 120.231 120.500 -0.530 0.000 2.514 125 R HA 0.473 4.815 4.340 0.004 0.000 0.301 125 R C -1.553 174.335 176.300 -0.687 0.000 0.962 125 R CA -0.286 55.589 56.100 -0.374 0.000 0.882 125 R CB 1.232 31.411 30.300 -0.202 0.000 1.143 125 R HN -0.033 nan 8.270 nan 0.000 0.452 126 W N 0.488 121.755 121.300 -0.054 0.000 2.998 126 W HA 0.375 5.036 4.660 0.001 0.000 0.335 126 W C -0.218 176.267 176.519 -0.056 0.000 1.110 126 W CA -0.661 56.640 57.345 -0.073 0.000 1.230 126 W CB 2.356 31.746 29.460 -0.117 0.000 1.405 126 W HN 0.293 nan 8.180 nan 0.000 0.493 127 T N 3.048 117.694 114.554 0.153 0.000 2.876 127 T HA 0.506 4.858 4.350 0.004 0.000 0.289 127 T C -0.109 174.640 174.700 0.082 0.000 1.014 127 T CA -0.749 61.401 62.100 0.084 0.000 0.986 127 T CB 0.716 69.603 68.868 0.032 0.000 1.021 127 T HN 0.256 nan 8.240 nan 0.000 0.458 128 R N 2.063 122.600 120.500 0.061 0.000 2.694 128 R HA 0.374 4.716 4.340 0.004 0.000 0.268 128 R C 0.651 176.978 176.300 0.044 0.000 1.061 128 R CA -0.217 55.915 56.100 0.053 0.000 1.133 128 R CB 0.803 31.128 30.300 0.043 0.000 1.020 128 R HN 0.748 nan 8.270 nan 0.000 0.475 129 T N 0.000 114.580 114.554 0.044 0.000 3.816 129 T HA 0.000 4.352 4.350 0.004 0.000 0.228 129 T CA 0.000 62.121 62.100 0.036 0.000 1.349 129 T CB 0.000 68.892 68.868 0.041 0.000 0.612 129 T HN 0.000 nan 8.240 nan 0.000 0.658