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 2oqt_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXNLKQALID NNSIRLGLSA DTWQEAVRLA VQPLIDSKAV TSAYYDAIIA DATA SEQUENCE STEKYGPYYV LXPGXAXPHA EAXLGVNRNA FALITLTKPV TFSDGKEVSV DATA SEQUENCE LLTLAATDPS IHTTVAIPQI VALFELDNAI ERLVACQSPK EVLEXVEESK DATA SEQUENCE DS 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.583 177.584 -0.001 0.000 1.274 0 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 0 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 3 L N 3.834 125.087 121.223 0.050 0.000 1.994 3 L HA 0.128 4.466 4.340 -0.003 0.000 0.208 3 L C 2.079 178.914 176.870 -0.058 0.000 1.071 3 L CA 1.909 56.655 54.840 -0.156 0.000 0.745 3 L CB -0.445 41.290 42.059 -0.541 0.000 0.892 3 L HN 0.691 nan 8.230 nan 0.000 0.431 4 K N -0.577 119.787 120.400 -0.061 0.000 2.020 4 K HA -0.281 4.037 4.320 -0.003 0.000 0.212 4 K C 2.269 178.876 176.600 0.012 0.000 1.050 4 K CA 2.175 58.443 56.287 -0.033 0.000 0.929 4 K CB -0.269 32.209 32.500 -0.036 0.000 0.714 4 K HN 0.432 nan 8.250 nan 0.000 0.443 5 Q N 0.244 120.062 119.800 0.031 0.000 2.046 5 Q HA -0.038 4.300 4.340 -0.003 0.000 0.200 5 Q C 1.785 177.822 176.000 0.063 0.000 0.975 5 Q CA 2.100 57.926 55.803 0.039 0.000 0.836 5 Q CB -0.478 28.281 28.738 0.036 0.000 0.896 5 Q HN 0.323 nan 8.270 nan 0.000 0.428 6 A N -0.063 122.827 122.820 0.116 0.000 1.948 6 A HA -0.168 4.151 4.320 -0.003 0.000 0.220 6 A C 1.883 179.546 177.584 0.133 0.000 1.177 6 A CA 1.550 53.679 52.037 0.155 0.000 0.636 6 A CB -0.650 18.557 19.000 0.346 0.000 0.815 6 A HN 0.429 nan 8.150 nan 0.000 0.449 7 L N -0.732 120.562 121.223 0.118 0.000 2.179 7 L HA 0.058 4.396 4.340 -0.003 0.000 0.208 7 L C 2.239 179.140 176.870 0.051 0.000 1.096 7 L CA 1.191 56.082 54.840 0.085 0.000 0.779 7 L CB -0.637 41.447 42.059 0.042 0.000 0.922 7 L HN 0.408 nan 8.230 nan 0.000 0.443 8 I N -0.906 119.687 120.570 0.039 0.000 2.333 8 I HA -0.189 3.979 4.170 -0.003 0.000 0.246 8 I C 1.696 177.829 176.117 0.026 0.000 1.106 8 I CA 0.700 62.015 61.300 0.026 0.000 1.411 8 I CB -0.219 37.791 38.000 0.017 0.000 1.082 8 I HN 0.131 nan 8.210 nan 0.000 0.420 9 D N 0.782 121.201 120.400 0.031 0.000 2.309 9 D HA -0.124 4.514 4.640 -0.003 0.000 0.212 9 D C 1.497 177.810 176.300 0.022 0.000 0.968 9 D CA 1.012 55.026 54.000 0.023 0.000 0.882 9 D CB -0.205 40.608 40.800 0.021 0.000 0.918 9 D HN 0.381 nan 8.370 nan 0.000 0.503 10 N N -0.068 118.651 118.700 0.032 0.000 2.210 10 N HA 0.014 4.752 4.740 -0.003 0.000 0.203 10 N C -0.470 175.060 175.510 0.033 0.000 1.175 10 N CA -0.085 52.984 53.050 0.032 0.000 0.894 10 N CB 0.635 39.148 38.487 0.044 0.000 1.041 10 N HN 0.125 nan 8.380 nan 0.000 0.506 11 N N 0.772 119.492 118.700 0.032 0.000 2.696 11 N HA -0.149 4.589 4.740 -0.003 0.000 0.256 11 N C -0.235 175.296 175.510 0.035 0.000 1.031 11 N CA 0.046 53.113 53.050 0.028 0.000 0.730 11 N CB -0.579 37.920 38.487 0.021 0.000 0.894 11 N HN 0.036 nan 8.380 nan 0.000 0.544 12 S N -0.147 115.581 115.700 0.046 0.000 2.556 12 S HA 0.223 4.691 4.470 -0.003 0.000 0.216 12 S C 0.716 175.351 174.600 0.059 0.000 0.970 12 S CA -0.226 58.010 58.200 0.061 0.000 0.912 12 S CB 0.501 63.754 63.200 0.089 0.000 0.790 12 S HN 0.305 nan 8.310 nan 0.000 0.504 13 I N 3.093 123.689 120.570 0.044 0.000 2.395 13 I HA 0.366 4.534 4.170 -0.003 0.000 0.289 13 I C 0.091 176.230 176.117 0.036 0.000 1.023 13 I CA -0.304 61.019 61.300 0.038 0.000 1.350 13 I CB 0.547 38.561 38.000 0.023 0.000 1.409 13 I HN -0.061 nan 8.210 nan 0.000 0.507 14 R N 6.603 127.128 120.500 0.042 0.000 2.750 14 R HA 0.708 5.047 4.340 -0.003 0.000 0.281 14 R C -1.153 175.170 176.300 0.038 0.000 0.972 14 R CA -0.986 55.136 56.100 0.037 0.000 0.912 14 R CB 2.525 32.848 30.300 0.038 0.000 1.187 14 R HN 0.568 nan 8.270 nan 0.000 0.464 15 L N 0.388 121.630 121.223 0.031 0.000 2.376 15 L HA 0.405 4.743 4.340 -0.003 0.000 0.275 15 L C 0.532 177.419 176.870 0.029 0.000 0.987 15 L CA -0.359 54.499 54.840 0.030 0.000 0.828 15 L CB 2.162 44.234 42.059 0.022 0.000 1.249 15 L HN 0.924 nan 8.230 nan 0.000 0.409 16 G N 3.680 112.501 108.800 0.034 0.000 2.333 16 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.296 16 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.296 16 G C -0.298 174.620 174.900 0.030 0.000 1.059 16 G CA -0.021 45.098 45.100 0.032 0.000 1.050 16 G HN 0.409 nan 8.290 nan 0.000 0.508 17 L N -0.351 120.893 121.223 0.035 0.000 2.469 17 L HA 0.760 5.098 4.340 -0.003 0.000 0.253 17 L C 0.755 177.644 176.870 0.031 0.000 1.143 17 L CA -0.785 54.073 54.840 0.030 0.000 0.804 17 L CB 1.400 43.478 42.059 0.032 0.000 1.214 17 L HN 0.257 nan 8.230 nan 0.000 0.476 18 S N -0.196 115.518 115.700 0.023 0.000 2.557 18 S HA 0.834 5.302 4.470 -0.003 0.000 0.291 18 S C -0.765 173.844 174.600 0.015 0.000 1.116 18 S CA -0.711 57.502 58.200 0.021 0.000 0.992 18 S CB 1.925 65.133 63.200 0.013 0.000 1.028 18 S HN 0.735 nan 8.310 nan 0.000 0.484 19 A N 1.426 124.258 122.820 0.020 0.000 2.515 19 A HA 0.760 5.078 4.320 -0.003 0.000 0.298 19 A C -0.509 177.075 177.584 -0.001 0.000 1.059 19 A CA -0.646 51.394 52.037 0.005 0.000 0.698 19 A CB 1.225 20.236 19.000 0.018 0.000 1.289 19 A HN 0.636 nan 8.150 nan 0.000 0.404 20 D N 0.144 120.527 120.400 -0.028 0.000 2.380 20 D HA 0.115 4.753 4.640 -0.003 0.000 0.212 20 D C 0.908 177.177 176.300 -0.051 0.000 1.021 20 D CA 1.899 55.881 54.000 -0.030 0.000 0.884 20 D CB 0.642 41.419 40.800 -0.039 0.000 1.001 20 D HN 0.755 nan 8.370 nan 0.000 0.506 21 T N -2.692 111.799 114.554 -0.106 0.000 2.926 21 T HA 0.251 4.599 4.350 -0.003 0.000 0.289 21 T C 1.149 175.713 174.700 -0.226 0.000 1.054 21 T CA -1.007 60.973 62.100 -0.201 0.000 1.015 21 T CB 1.324 69.995 68.868 -0.328 0.000 1.167 21 T HN 0.202 nan 8.240 nan 0.000 0.526 22 W N 0.447 121.550 121.300 -0.329 0.000 2.467 22 W HA -0.013 4.644 4.660 -0.005 0.000 0.275 22 W C 1.127 177.417 176.519 -0.381 0.000 1.239 22 W CA 0.535 57.488 57.345 -0.654 0.000 1.266 22 W CB -0.948 27.589 29.460 -1.537 0.000 1.112 22 W HN 0.648 nan 8.180 nan 0.000 0.576 23 Q N 1.567 120.671 119.800 -1.160 0.000 2.061 23 Q HA -0.222 4.116 4.340 -0.003 0.000 0.204 23 Q C 1.999 177.880 176.000 -0.199 0.000 0.984 23 Q CA 2.630 57.998 55.803 -0.725 0.000 0.846 23 Q CB -0.559 27.670 28.738 -0.849 0.000 0.902 23 Q HN 0.261 nan 8.270 nan 0.000 0.421 24 E N 0.035 120.113 120.200 -0.203 0.000 2.085 24 E HA -0.206 4.142 4.350 -0.003 0.000 0.194 24 E C 1.808 178.395 176.600 -0.022 0.000 0.994 24 E CA 1.415 57.756 56.400 -0.098 0.000 0.801 24 E CB -0.215 29.430 29.700 -0.091 0.000 0.743 24 E HN 0.431 nan 8.360 nan 0.000 0.453 25 A N -0.171 122.662 122.820 0.022 0.000 1.929 25 A HA -0.083 4.235 4.320 -0.003 0.000 0.216 25 A C 2.395 180.088 177.584 0.183 0.000 1.176 25 A CA 0.982 53.091 52.037 0.119 0.000 0.628 25 A CB -0.383 18.732 19.000 0.193 0.000 0.816 25 A HN 0.157 nan 8.150 nan 0.000 0.444 26 V N -0.049 120.007 119.914 0.236 0.000 2.307 26 V HA -0.219 3.899 4.120 -0.003 0.000 0.245 26 V C 2.637 178.863 176.094 0.221 0.000 1.045 26 V CA 2.079 64.552 62.300 0.288 0.000 1.024 26 V CB -0.724 31.334 31.823 0.391 0.000 0.651 26 V HN 0.563 nan 8.190 nan 0.000 0.449 27 R N -0.305 120.281 120.500 0.143 0.000 2.096 27 R HA -0.183 4.155 4.340 -0.003 0.000 0.240 27 R C 2.256 178.505 176.300 -0.086 0.000 1.139 27 R CA 1.832 57.821 56.100 -0.185 0.000 0.952 27 R CB -0.447 29.593 30.300 -0.433 0.000 0.854 27 R HN 0.442 nan 8.270 nan 0.000 0.436 28 L N -0.322 120.889 121.223 -0.021 0.000 2.201 28 L HA -0.115 4.223 4.340 -0.003 0.000 0.212 28 L C 2.486 179.385 176.870 0.047 0.000 1.105 28 L CA 1.075 55.918 54.840 0.004 0.000 0.775 28 L CB -0.320 41.751 42.059 0.020 0.000 0.913 28 L HN 0.265 nan 8.230 nan 0.000 0.440 29 A N -0.904 121.968 122.820 0.086 0.000 2.021 29 A HA 0.000 4.318 4.320 -0.003 0.000 0.216 29 A C 2.146 179.798 177.584 0.115 0.000 1.163 29 A CA 0.789 52.892 52.037 0.111 0.000 0.676 29 A CB -0.197 18.888 19.000 0.142 0.000 0.818 29 A HN 0.190 nan 8.150 nan 0.000 0.453 30 V N -0.510 119.471 119.914 0.113 0.000 2.878 30 V HA -0.128 3.991 4.120 -0.003 0.000 0.250 30 V C 2.477 178.632 176.094 0.101 0.000 1.075 30 V CA 1.604 63.990 62.300 0.143 0.000 1.096 30 V CB -0.312 31.624 31.823 0.188 0.000 0.724 30 V HN 0.585 nan 8.190 nan 0.000 0.467 31 Q N 1.520 121.346 119.800 0.044 0.000 2.029 31 Q HA -0.192 4.146 4.340 -0.003 0.000 0.209 31 Q C -0.379 175.644 176.000 0.039 0.000 0.999 31 Q CA 2.604 58.417 55.803 0.018 0.000 0.857 31 Q CB -1.735 26.994 28.738 -0.015 0.000 0.926 31 Q HN 0.411 nan 8.270 nan 0.000 0.415 32 P HA -0.115 nan 4.420 nan 0.000 0.227 32 P C 0.426 177.759 177.300 0.054 0.000 1.145 32 P CA 0.850 63.979 63.100 0.048 0.000 0.769 32 P CB 0.071 31.806 31.700 0.058 0.000 0.769 33 L N -2.485 118.779 121.223 0.068 0.000 2.556 33 L HA 0.184 4.522 4.340 -0.003 0.000 0.226 33 L C 1.923 178.826 176.870 0.054 0.000 1.089 33 L CA 0.732 55.611 54.840 0.066 0.000 0.864 33 L CB -0.573 41.544 42.059 0.097 0.000 1.067 33 L HN -0.078 nan 8.230 nan 0.000 0.477 34 I N -0.840 119.766 120.570 0.059 0.000 2.339 34 I HA -0.160 4.008 4.170 -0.003 0.000 0.245 34 I C 1.850 177.983 176.117 0.028 0.000 1.096 34 I CA 0.576 61.904 61.300 0.046 0.000 1.408 34 I CB -0.165 37.863 38.000 0.048 0.000 1.092 34 I HN 0.130 nan 8.210 nan 0.000 0.423 35 D N 0.916 121.330 120.400 0.024 0.000 2.170 35 D HA -0.216 4.422 4.640 -0.003 0.000 0.193 35 D C 2.068 178.378 176.300 0.017 0.000 1.004 35 D CA 2.125 56.135 54.000 0.018 0.000 0.860 35 D CB -0.315 40.496 40.800 0.018 0.000 0.931 35 D HN 0.389 nan 8.370 nan 0.000 0.448 36 S N -0.354 115.358 115.700 0.020 0.000 2.634 36 S HA 0.039 4.507 4.470 -0.003 0.000 0.221 36 S C 0.528 175.133 174.600 0.008 0.000 0.952 36 S CA -0.343 57.866 58.200 0.014 0.000 0.930 36 S CB 0.135 63.345 63.200 0.018 0.000 0.780 36 S HN 0.056 nan 8.310 nan 0.000 0.498 37 K N -0.060 120.346 120.400 0.009 0.000 2.960 37 K HA -0.251 4.067 4.320 -0.003 0.000 0.259 37 K C 0.977 177.572 176.600 -0.007 0.000 1.025 37 K CA 0.931 57.221 56.287 0.005 0.000 0.756 37 K CB -2.810 29.692 32.500 0.002 0.000 1.221 37 K HN 0.638 nan 8.250 nan 0.000 0.483 38 A N 0.262 123.075 122.820 -0.011 0.000 1.930 38 A HA 0.130 4.448 4.320 -0.003 0.000 0.215 38 A C 1.283 178.830 177.584 -0.063 0.000 1.176 38 A CA 1.377 53.391 52.037 -0.040 0.000 0.632 38 A CB 0.139 19.112 19.000 -0.045 0.000 0.819 38 A HN 0.589 nan 8.150 nan 0.000 0.445 39 V N -4.785 115.111 119.914 -0.030 0.000 3.158 39 V HA 0.780 4.898 4.120 -0.003 0.000 0.311 39 V C -0.387 175.736 176.094 0.048 0.000 1.181 39 V CA -0.492 61.795 62.300 -0.022 0.000 1.054 39 V CB 1.423 33.231 31.823 -0.025 0.000 1.085 39 V HN 0.042 nan 8.190 nan 0.000 0.446 40 T N 0.849 115.453 114.554 0.085 0.000 2.950 40 T HA 0.428 4.776 4.350 -0.003 0.000 0.288 40 T C 1.279 176.076 174.700 0.161 0.000 1.035 40 T CA 0.296 62.455 62.100 0.097 0.000 1.028 40 T CB 1.611 70.525 68.868 0.076 0.000 1.109 40 T HN 1.318 nan 8.240 nan 0.000 0.514 41 S N 1.131 116.912 115.700 0.136 0.000 2.387 41 S HA -0.158 4.311 4.470 -0.003 0.000 0.230 41 S C 2.275 177.008 174.600 0.221 0.000 1.035 41 S CA 1.128 59.434 58.200 0.177 0.000 1.014 41 S CB -0.758 62.519 63.200 0.129 0.000 0.836 41 S HN 0.781 nan 8.310 nan 0.000 0.466 42 A N 0.081 123.004 122.820 0.171 0.000 2.131 42 A HA -0.035 4.283 4.320 -0.003 0.000 0.220 42 A C 1.910 179.613 177.584 0.199 0.000 1.158 42 A CA 1.387 53.515 52.037 0.152 0.000 0.665 42 A CB -0.979 18.092 19.000 0.118 0.000 0.795 42 A HN 0.665 nan 8.150 nan 0.000 0.460 43 Y N -1.206 119.152 120.300 0.097 0.000 2.184 43 Y HA -0.155 4.394 4.550 -0.001 0.000 0.290 43 Y C 2.120 178.091 175.900 0.118 0.000 1.129 43 Y CA 1.268 59.426 58.100 0.096 0.000 1.144 43 Y CB -0.925 37.590 38.460 0.092 0.000 0.995 43 Y HN 0.473 nan 8.280 nan 0.000 0.513 44 Y N 1.468 121.772 120.300 0.007 0.000 2.030 44 Y HA -0.333 4.214 4.550 -0.006 0.000 0.274 44 Y C 2.199 178.066 175.900 -0.055 0.000 1.153 44 Y CA 2.329 60.391 58.100 -0.064 0.000 1.115 44 Y CB -0.927 37.533 38.460 0.001 0.000 0.969 44 Y HN 0.159 nan 8.280 nan 0.000 0.488 45 D N 0.534 120.772 120.400 -0.269 0.000 2.157 45 D HA -0.303 4.335 4.640 -0.003 0.000 0.191 45 D C 2.250 178.432 176.300 -0.197 0.000 1.004 45 D CA 2.013 55.846 54.000 -0.278 0.000 0.854 45 D CB -0.810 39.959 40.800 -0.052 0.000 0.936 45 D HN 0.560 nan 8.370 nan 0.000 0.446 46 A N 0.262 123.016 122.820 -0.110 0.000 2.015 46 A HA -0.072 4.246 4.320 -0.003 0.000 0.219 46 A C 2.389 179.904 177.584 -0.114 0.000 1.163 46 A CA 0.577 52.579 52.037 -0.058 0.000 0.646 46 A CB -0.482 18.547 19.000 0.047 0.000 0.806 46 A HN 0.215 nan 8.150 nan 0.000 0.448 47 I N -0.161 120.259 120.570 -0.250 0.000 2.286 47 I HA -0.173 3.995 4.170 -0.003 0.000 0.245 47 I C 2.048 178.153 176.117 -0.020 0.000 1.104 47 I CA 0.652 61.837 61.300 -0.190 0.000 1.397 47 I CB -0.219 37.587 38.000 -0.323 0.000 1.072 47 I HN 0.221 nan 8.210 nan 0.000 0.417 48 I N 1.267 121.760 120.570 -0.128 0.000 2.226 48 I HA -0.245 3.923 4.170 -0.003 0.000 0.245 48 I C 2.885 179.040 176.117 0.064 0.000 1.100 48 I CA 1.670 62.960 61.300 -0.018 0.000 1.374 48 I CB -1.530 36.306 38.000 -0.274 0.000 1.057 48 I HN 0.162 nan 8.210 nan 0.000 0.413 49 A N 0.392 123.208 122.820 -0.007 0.000 1.902 49 A HA -0.161 4.157 4.320 -0.003 0.000 0.217 49 A C 2.561 180.185 177.584 0.067 0.000 1.181 49 A CA 2.114 54.161 52.037 0.016 0.000 0.623 49 A CB -0.748 18.247 19.000 -0.009 0.000 0.818 49 A HN 0.426 nan 8.150 nan 0.000 0.443 50 S N -0.487 115.298 115.700 0.142 0.000 2.428 50 S HA -0.084 4.384 4.470 -0.003 0.000 0.230 50 S C 1.950 176.794 174.600 0.408 0.000 1.014 50 S CA 1.499 59.876 58.200 0.295 0.000 0.957 50 S CB -0.390 63.064 63.200 0.423 0.000 0.784 50 S HN 0.711 nan 8.310 nan 0.000 0.499 51 T N 2.223 116.972 114.554 0.324 0.000 2.777 51 T HA -0.066 4.282 4.350 -0.003 0.000 0.266 51 T C 1.667 176.448 174.700 0.134 0.000 1.040 51 T CA 1.098 63.339 62.100 0.234 0.000 1.141 51 T CB -0.266 68.691 68.868 0.149 0.000 0.868 51 T HN 0.464 nan 8.240 nan 0.000 0.444 52 E N 1.158 121.437 120.200 0.132 0.000 2.085 52 E HA -0.179 4.170 4.350 -0.003 0.000 0.194 52 E C 2.156 178.744 176.600 -0.021 0.000 0.994 52 E CA 1.198 57.641 56.400 0.072 0.000 0.801 52 E CB -0.052 29.687 29.700 0.065 0.000 0.743 52 E HN 0.624 nan 8.360 nan 0.000 0.453 53 K N -1.111 119.222 120.400 -0.113 0.000 2.314 53 K HA -0.021 4.297 4.320 -0.003 0.000 0.198 53 K C 0.859 177.240 176.600 -0.365 0.000 1.045 53 K CA 0.888 56.983 56.287 -0.319 0.000 0.988 53 K CB 0.196 32.363 32.500 -0.556 0.000 0.783 53 K HN 0.097 nan 8.250 nan 0.000 0.484 54 Y N 0.826 121.146 120.300 0.034 0.000 2.426 54 Y HA 0.313 4.861 4.550 -0.003 0.000 0.249 54 Y C 0.906 176.836 175.900 0.050 0.000 1.103 54 Y CA -0.080 58.027 58.100 0.012 0.000 1.256 54 Y CB 1.075 39.482 38.460 -0.088 0.000 1.208 54 Y HN 0.265 nan 8.280 nan 0.000 0.519 55 G N 1.690 110.583 108.800 0.156 0.000 2.829 55 G HA2 -0.182 3.776 3.960 -0.003 0.000 0.628 55 G HA3 -0.182 3.776 3.960 -0.003 0.000 0.628 55 G C -2.578 172.291 174.900 -0.052 0.000 1.412 55 G CA -0.772 44.337 45.100 0.016 0.000 0.864 55 G HN -0.021 nan 8.290 nan 0.000 0.544 56 P HA 0.131 nan 4.420 nan 0.000 0.231 56 P C 0.878 177.689 177.300 -0.816 0.000 1.756 56 P CA 0.232 62.908 63.100 -0.706 0.000 0.990 56 P CB -1.036 30.330 31.700 -0.557 0.000 1.973 57 Y N -0.107 119.863 120.300 -0.550 0.000 2.333 57 Y HA -0.185 4.363 4.550 -0.003 0.000 0.290 57 Y C 1.764 177.479 175.900 -0.308 0.000 1.144 57 Y CA 0.509 58.410 58.100 -0.331 0.000 1.228 57 Y CB -1.854 36.502 38.460 -0.174 0.000 0.985 57 Y HN 0.134 nan 8.280 nan 0.000 0.542 58 Y N -0.583 119.391 120.300 -0.543 0.000 2.471 58 Y HA 0.477 5.024 4.550 -0.004 0.000 0.286 58 Y C -0.008 175.729 175.900 -0.272 0.000 1.188 58 Y CA -1.131 56.807 58.100 -0.271 0.000 1.286 58 Y CB -0.796 37.487 38.460 -0.294 0.000 1.072 58 Y HN -0.080 nan 8.280 nan 0.000 0.517 59 V N 3.755 123.362 119.914 -0.512 0.000 2.222 59 V HA 0.103 4.221 4.120 -0.003 0.000 0.253 59 V C 0.141 176.078 176.094 -0.261 0.000 1.210 59 V CA -0.593 61.454 62.300 -0.422 0.000 1.079 59 V CB -0.729 30.731 31.823 -0.605 0.000 1.265 59 V HN 0.230 nan 8.190 nan 0.000 0.494 68 H N -0.152 118.650 119.070 -0.447 0.000 2.987 68 H HA 0.911 5.465 4.556 -0.002 0.000 0.316 68 H C -1.661 173.683 175.328 0.027 0.000 1.380 68 H CA -0.975 55.057 56.048 -0.025 0.000 1.160 68 H CB 0.763 30.675 29.762 0.251 0.000 1.865 68 H HN 0.570 nan 8.280 nan 0.000 0.521 69 A N 0.533 123.429 122.820 0.126 0.000 2.437 69 A HA 0.585 4.903 4.320 -0.003 0.000 0.288 69 A C -0.793 176.969 177.584 0.297 0.000 1.201 69 A CA -0.990 51.138 52.037 0.151 0.000 0.795 69 A CB 1.332 20.369 19.000 0.063 0.000 1.359 69 A HN 0.678 nan 8.150 nan 0.000 0.435 70 E N 0.579 120.886 120.200 0.178 0.000 2.001 70 E HA 0.524 4.872 4.350 -0.003 0.000 0.279 70 E C -0.155 176.547 176.600 0.170 0.000 1.045 70 E CA 0.114 56.596 56.400 0.137 0.000 0.833 70 E CB 0.953 30.670 29.700 0.028 0.000 1.077 70 E HN 0.738 nan 8.360 nan 0.000 0.397 74 G N 2.518 111.368 108.800 0.083 0.000 2.143 74 G HA2 -0.208 3.750 3.960 -0.003 0.000 0.249 74 G HA3 -0.208 3.750 3.960 -0.003 0.000 0.249 74 G C -0.249 174.622 174.900 -0.048 0.000 0.981 74 G CA 0.218 45.363 45.100 0.074 0.000 0.665 74 G HN 0.440 nan 8.290 nan 0.000 0.528 75 V N 0.491 120.332 119.914 -0.122 0.000 2.384 75 V HA 0.499 4.617 4.120 -0.003 0.000 0.287 75 V C 0.895 176.917 176.094 -0.120 0.000 1.020 75 V CA 0.079 62.251 62.300 -0.214 0.000 0.850 75 V CB 1.593 33.224 31.823 -0.319 0.000 0.987 75 V HN 0.287 nan 8.190 nan 0.000 0.436 76 N N 3.533 122.172 118.700 -0.103 0.000 2.368 76 N HA 0.142 4.880 4.740 -0.003 0.000 0.178 76 N C 0.467 175.931 175.510 -0.076 0.000 1.076 76 N CA 0.221 53.230 53.050 -0.068 0.000 0.889 76 N CB 0.455 38.916 38.487 -0.043 0.000 1.040 76 N HN 0.717 nan 8.380 nan 0.000 0.463 77 R N -0.073 120.365 120.500 -0.103 0.000 2.561 77 R HA 0.257 4.596 4.340 -0.003 0.000 0.266 77 R C -1.586 174.628 176.300 -0.143 0.000 1.091 77 R CA -0.587 55.453 56.100 -0.101 0.000 0.927 77 R CB 0.613 30.868 30.300 -0.074 0.000 1.240 77 R HN 0.140 nan 8.270 nan 0.000 0.449 78 N N 1.651 120.259 118.700 -0.154 0.000 2.454 78 N HA 0.330 5.068 4.740 -0.003 0.000 0.260 78 N C -0.899 174.477 175.510 -0.222 0.000 1.218 78 N CA 0.568 53.485 53.050 -0.221 0.000 0.904 78 N CB 1.200 39.553 38.487 -0.224 0.000 1.065 78 N HN 0.607 nan 8.380 nan 0.000 0.462 79 A N 1.778 124.408 122.820 -0.316 0.000 2.608 79 A HA 0.688 5.006 4.320 -0.003 0.000 0.292 79 A C -1.815 175.556 177.584 -0.355 0.000 1.066 79 A CA -0.656 51.247 52.037 -0.224 0.000 0.676 79 A CB 0.964 19.904 19.000 -0.101 0.000 1.277 79 A HN 0.470 nan 8.150 nan 0.000 0.413 80 F N 0.018 119.973 119.950 0.009 0.000 2.577 80 F HA 0.821 5.346 4.527 -0.004 0.000 0.318 80 F C 0.604 176.429 175.800 0.040 0.000 1.065 80 F CA 0.076 58.094 58.000 0.030 0.000 0.929 80 F CB 2.531 41.544 39.000 0.022 0.000 1.237 80 F HN 0.934 nan 8.300 nan 0.000 0.468 81 A N 1.941 124.934 122.820 0.288 0.000 2.430 81 A HA 0.924 5.242 4.320 -0.003 0.000 0.300 81 A C -2.252 175.432 177.584 0.168 0.000 1.124 81 A CA -0.718 51.430 52.037 0.185 0.000 0.766 81 A CB 1.934 21.024 19.000 0.150 0.000 1.328 81 A HN 0.677 nan 8.150 nan 0.000 0.424 82 L N 1.703 122.996 121.223 0.117 0.000 2.528 82 L HA 0.708 5.046 4.340 -0.003 0.000 0.267 82 L C -1.009 175.914 176.870 0.088 0.000 0.961 82 L CA -0.452 54.448 54.840 0.100 0.000 0.866 82 L CB 1.098 43.192 42.059 0.058 0.000 1.248 82 L HN 0.847 nan 8.230 nan 0.000 0.404 83 I N 0.619 121.251 120.570 0.103 0.000 2.957 83 I HA 0.882 5.051 4.170 -0.003 0.000 0.310 83 I C -0.725 175.450 176.117 0.097 0.000 1.063 83 I CA -0.352 61.002 61.300 0.090 0.000 1.033 83 I CB 2.704 40.756 38.000 0.088 0.000 1.230 83 I HN 0.511 nan 8.210 nan 0.000 0.447 84 T N 4.622 119.224 114.554 0.081 0.000 2.921 84 T HA 0.575 4.923 4.350 -0.003 0.000 0.297 84 T C -0.868 173.875 174.700 0.072 0.000 1.013 84 T CA -0.454 61.693 62.100 0.079 0.000 0.990 84 T CB 1.308 70.213 68.868 0.062 0.000 1.023 84 T HN 0.465 nan 8.240 nan 0.000 0.447 85 L N 2.817 124.087 121.223 0.078 0.000 2.317 85 L HA 0.391 4.730 4.340 -0.003 0.000 0.281 85 L C 1.796 178.701 176.870 0.058 0.000 1.024 85 L CA -0.655 54.228 54.840 0.071 0.000 0.810 85 L CB 1.696 43.808 42.059 0.088 0.000 1.240 85 L HN 0.676 nan 8.230 nan 0.000 0.427 86 T N 0.832 115.414 114.554 0.047 0.000 2.597 86 T HA -0.187 4.161 4.350 -0.003 0.000 0.267 86 T C 0.747 175.472 174.700 0.041 0.000 1.053 86 T CA 1.589 63.712 62.100 0.038 0.000 1.165 86 T CB -0.009 68.877 68.868 0.031 0.000 0.863 86 T HN 0.349 nan 8.240 nan 0.000 0.427 87 K N 1.332 121.759 120.400 0.045 0.000 2.345 87 K HA 0.355 4.674 4.320 -0.003 0.000 0.255 87 K C -2.958 173.679 176.600 0.061 0.000 0.934 87 K CA -2.464 53.851 56.287 0.046 0.000 0.801 87 K CB 1.880 34.402 32.500 0.037 0.000 1.137 87 K HN -0.059 nan 8.250 nan 0.000 0.424 88 P HA -0.107 nan 4.420 nan 0.000 0.263 88 P C -0.830 176.530 177.300 0.100 0.000 1.175 88 P CA -0.104 63.047 63.100 0.084 0.000 0.761 88 P CB 0.568 32.309 31.700 0.069 0.000 0.794 89 V N 3.970 123.972 119.914 0.147 0.000 2.667 89 V HA 0.381 4.499 4.120 -0.003 0.000 0.308 89 V C -0.147 176.076 176.094 0.216 0.000 1.048 89 V CA -0.246 62.149 62.300 0.159 0.000 0.928 89 V CB 2.128 34.049 31.823 0.164 0.000 1.004 89 V HN 0.498 nan 8.190 nan 0.000 0.444 90 T N 6.352 121.010 114.554 0.172 0.000 2.756 90 T HA 0.500 4.848 4.350 -0.003 0.000 0.290 90 T C -0.444 174.364 174.700 0.181 0.000 0.985 90 T CA 0.081 62.290 62.100 0.181 0.000 0.955 90 T CB 0.399 69.336 68.868 0.115 0.000 0.930 90 T HN 0.355 nan 8.240 nan 0.000 0.451 91 F N 1.716 121.655 119.950 -0.019 0.000 2.378 91 F HA 0.202 4.731 4.527 0.003 0.000 0.319 91 F C 2.156 177.772 175.800 -0.306 0.000 1.155 91 F CA -0.310 57.519 58.000 -0.285 0.000 1.157 91 F CB 0.903 39.681 39.000 -0.371 0.000 1.252 91 F HN 0.625 nan 8.300 nan 0.000 0.550 92 S N -0.746 114.696 115.700 -0.430 0.000 2.595 92 S HA -0.159 4.309 4.470 -0.003 0.000 0.235 92 S C 0.884 175.423 174.600 -0.101 0.000 0.974 92 S CA 1.019 59.104 58.200 -0.192 0.000 0.942 92 S CB -0.648 62.431 63.200 -0.203 0.000 0.766 92 S HN 0.721 nan 8.310 nan 0.000 0.536 93 D N -0.301 120.038 120.400 -0.103 0.000 2.349 93 D HA 0.263 4.902 4.640 -0.003 0.000 0.214 93 D C 1.379 177.656 176.300 -0.038 0.000 1.063 93 D CA 0.477 54.434 54.000 -0.071 0.000 0.847 93 D CB -0.452 40.288 40.800 -0.100 0.000 0.933 93 D HN 0.519 nan 8.370 nan 0.000 0.513 94 G N 0.325 109.118 108.800 -0.012 0.000 2.175 94 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.244 94 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.244 94 G C 0.179 175.087 174.900 0.014 0.000 0.982 94 G CA 0.011 45.115 45.100 0.008 0.000 0.641 94 G HN 0.421 nan 8.290 nan 0.000 0.527 95 K N 0.927 121.330 120.400 0.006 0.000 2.218 95 K HA 0.427 4.745 4.320 -0.003 0.000 0.276 95 K C 0.012 176.650 176.600 0.064 0.000 1.022 95 K CA -0.218 56.067 56.287 -0.004 0.000 0.946 95 K CB 0.949 33.401 32.500 -0.081 0.000 1.000 95 K HN 0.325 nan 8.250 nan 0.000 0.468 96 E N 1.827 122.055 120.200 0.046 0.000 2.175 96 E HA 0.269 4.617 4.350 -0.003 0.000 0.278 96 E C -1.028 175.615 176.600 0.071 0.000 0.969 96 E CA -0.644 55.807 56.400 0.086 0.000 0.796 96 E CB 1.897 31.632 29.700 0.058 0.000 1.104 96 E HN 0.142 nan 8.360 nan 0.000 0.395 97 V N 2.226 122.226 119.914 0.144 0.000 2.604 97 V HA 0.173 4.292 4.120 -0.003 0.000 0.305 97 V C 0.282 176.451 176.094 0.126 0.000 1.043 97 V CA -0.295 62.069 62.300 0.108 0.000 0.888 97 V CB 1.925 33.829 31.823 0.135 0.000 0.995 97 V HN 0.708 nan 8.190 nan 0.000 0.429 98 S N 2.129 117.879 115.700 0.083 0.000 2.589 98 S HA 0.263 4.731 4.470 -0.003 0.000 0.235 98 S C -0.002 174.660 174.600 0.104 0.000 1.051 98 S CA 0.060 58.316 58.200 0.094 0.000 0.978 98 S CB 1.006 64.251 63.200 0.075 0.000 0.929 98 S HN 0.465 nan 8.310 nan 0.000 0.523 99 V N 3.024 122.995 119.914 0.096 0.000 2.483 99 V HA 0.518 4.636 4.120 -0.003 0.000 0.297 99 V C -1.386 174.775 176.094 0.110 0.000 1.027 99 V CA -0.649 61.730 62.300 0.132 0.000 0.855 99 V CB 1.495 33.453 31.823 0.225 0.000 0.995 99 V HN 0.148 nan 8.190 nan 0.000 0.424 100 L N 5.707 127.014 121.223 0.140 0.000 2.276 100 L HA 0.528 4.866 4.340 -0.003 0.000 0.286 100 L C -0.264 176.703 176.870 0.162 0.000 1.024 100 L CA 0.029 54.950 54.840 0.136 0.000 0.826 100 L CB 1.442 43.599 42.059 0.162 0.000 1.211 100 L HN 0.532 nan 8.230 nan 0.000 0.422 101 L N 3.655 124.986 121.223 0.180 0.000 2.407 101 L HA 0.336 4.675 4.340 -0.003 0.000 0.261 101 L C 0.078 177.080 176.870 0.220 0.000 1.108 101 L CA -0.128 54.840 54.840 0.212 0.000 0.995 101 L CB 0.341 42.559 42.059 0.264 0.000 1.349 101 L HN 0.654 nan 8.230 nan 0.000 0.423 102 T N 3.987 118.662 114.554 0.203 0.000 2.933 102 T HA 0.077 4.425 4.350 -0.003 0.000 0.306 102 T C -0.228 174.653 174.700 0.301 0.000 1.045 102 T CA 0.409 62.639 62.100 0.217 0.000 1.143 102 T CB 0.553 69.540 68.868 0.197 0.000 1.003 102 T HN 0.380 nan 8.240 nan 0.000 0.540 103 L N 2.332 123.719 121.223 0.273 0.000 2.381 103 L HA 0.735 5.074 4.340 -0.003 0.000 0.274 103 L C -0.884 176.066 176.870 0.133 0.000 0.988 103 L CA -0.871 54.059 54.840 0.150 0.000 0.824 103 L CB 1.267 43.421 42.059 0.158 0.000 1.263 103 L HN 0.755 nan 8.230 nan 0.000 0.410 104 A N 4.212 126.966 122.820 -0.109 0.000 2.371 104 A HA 0.958 5.276 4.320 -0.003 0.000 0.311 104 A C -1.076 176.336 177.584 -0.287 0.000 1.068 104 A CA -0.135 51.793 52.037 -0.182 0.000 0.744 104 A CB 1.776 20.564 19.000 -0.352 0.000 1.239 104 A HN 1.015 nan 8.150 nan 0.000 0.435 105 A N 0.860 123.545 122.820 -0.225 0.000 2.486 105 A HA 0.678 4.996 4.320 -0.003 0.000 0.300 105 A C 0.615 178.127 177.584 -0.121 0.000 1.048 105 A CA 0.259 52.161 52.037 -0.225 0.000 0.696 105 A CB 0.877 19.657 19.000 -0.367 0.000 1.278 105 A HN 1.698 nan 8.150 nan 0.000 0.405 106 T N -2.011 112.476 114.554 -0.111 0.000 3.067 106 T HA 0.138 4.487 4.350 -0.003 0.000 0.257 106 T C 0.123 174.812 174.700 -0.018 0.000 1.105 106 T CA 1.364 63.428 62.100 -0.059 0.000 1.104 106 T CB -0.190 68.640 68.868 -0.063 0.000 0.925 106 T HN 0.568 nan 8.240 nan 0.000 0.498 107 D N 1.667 122.053 120.400 -0.025 0.000 2.502 107 D HA 0.384 5.022 4.640 -0.003 0.000 0.249 107 D C -1.773 174.571 176.300 0.074 0.000 1.092 107 D CA -2.580 51.429 54.000 0.015 0.000 0.839 107 D CB 2.378 43.174 40.800 -0.006 0.000 1.264 107 D HN -0.128 nan 8.370 nan 0.000 0.511 108 P HA -0.075 nan 4.420 nan 0.000 0.226 108 P C 0.626 178.125 177.300 0.332 0.000 1.153 108 P CA 0.568 63.839 63.100 0.284 0.000 0.777 108 P CB 0.254 32.032 31.700 0.128 0.000 0.794 109 S N -1.227 114.566 115.700 0.155 0.000 2.528 109 S HA 0.069 4.538 4.470 -0.003 0.000 0.219 109 S C 1.958 176.604 174.600 0.077 0.000 0.985 109 S CA -0.184 58.083 58.200 0.112 0.000 0.914 109 S CB -1.229 62.005 63.200 0.057 0.000 0.776 109 S HN 0.003 nan 8.310 nan 0.000 0.526 110 I N 2.170 122.750 120.570 0.017 0.000 2.145 110 I HA -0.344 3.824 4.170 -0.003 0.000 0.244 110 I C 2.514 178.584 176.117 -0.079 0.000 1.075 110 I CA 1.980 63.230 61.300 -0.083 0.000 1.332 110 I CB -0.522 37.351 38.000 -0.211 0.000 1.033 110 I HN 0.325 nan 8.210 nan 0.000 0.410 111 H N -0.300 118.753 119.070 -0.028 0.000 2.292 111 H HA -0.222 4.333 4.556 -0.003 0.000 0.292 111 H C 2.424 177.748 175.328 -0.008 0.000 1.100 111 H CA 2.427 58.446 56.048 -0.049 0.000 1.238 111 H CB -0.680 29.027 29.762 -0.091 0.000 1.355 111 H HN 0.489 nan 8.280 nan 0.000 0.484 112 T N -3.142 111.489 114.554 0.130 0.000 3.010 112 T HA -0.068 4.280 4.350 -0.003 0.000 0.252 112 T C 2.133 176.869 174.700 0.059 0.000 1.047 112 T CA 1.021 63.172 62.100 0.085 0.000 1.140 112 T CB -0.531 68.379 68.868 0.070 0.000 0.885 112 T HN 0.526 nan 8.240 nan 0.000 0.464 113 T N -0.343 114.240 114.554 0.049 0.000 2.985 113 T HA 0.126 4.474 4.350 -0.003 0.000 0.266 113 T C 1.748 176.469 174.700 0.033 0.000 1.076 113 T CA 0.901 63.022 62.100 0.035 0.000 1.135 113 T CB -0.300 68.583 68.868 0.026 0.000 0.890 113 T HN 0.276 nan 8.240 nan 0.000 0.480 114 V N -0.005 119.931 119.914 0.037 0.000 3.058 114 V HA 0.514 4.632 4.120 -0.003 0.000 0.233 114 V C 2.778 178.928 176.094 0.095 0.000 1.255 114 V CA 0.486 62.814 62.300 0.047 0.000 1.267 114 V CB -0.222 31.614 31.823 0.021 0.000 1.049 114 V HN 0.530 nan 8.190 nan 0.000 0.486 115 A N 0.111 122.996 122.820 0.109 0.000 1.862 115 A HA 0.079 4.397 4.320 -0.003 0.000 0.211 115 A C 2.018 179.705 177.584 0.171 0.000 1.220 115 A CA 1.160 53.337 52.037 0.234 0.000 0.616 115 A CB -0.454 18.665 19.000 0.199 0.000 0.878 115 A HN 0.349 nan 8.150 nan 0.000 0.453 116 I N 0.558 121.201 120.570 0.122 0.000 2.151 116 I HA -0.197 3.971 4.170 -0.003 0.000 0.243 116 I C -0.702 175.462 176.117 0.078 0.000 1.080 116 I CA 1.714 63.075 61.300 0.102 0.000 1.339 116 I CB -0.815 37.238 38.000 0.089 0.000 1.039 116 I HN 0.234 nan 8.210 nan 0.000 0.409 117 P HA -0.209 nan 4.420 nan 0.000 0.216 117 P C 1.467 178.782 177.300 0.025 0.000 1.153 117 P CA 1.557 64.682 63.100 0.042 0.000 0.858 117 P CB -0.065 31.656 31.700 0.035 0.000 0.789 118 Q N -1.080 118.729 119.800 0.015 0.000 2.079 118 Q HA -0.105 4.233 4.340 -0.003 0.000 0.200 118 Q C 2.159 178.116 176.000 -0.071 0.000 0.974 118 Q CA 1.115 56.890 55.803 -0.046 0.000 0.840 118 Q CB -0.452 28.235 28.738 -0.085 0.000 0.898 118 Q HN 0.250 nan 8.270 nan 0.000 0.430 119 I N 0.182 120.740 120.570 -0.019 0.000 2.179 119 I HA -0.217 3.951 4.170 -0.003 0.000 0.242 119 I C 2.362 178.596 176.117 0.195 0.000 1.088 119 I CA 0.998 62.341 61.300 0.072 0.000 1.357 119 I CB -1.033 37.073 38.000 0.177 0.000 1.051 119 I HN 0.067 nan 8.210 nan 0.000 0.409 120 V N 1.768 121.771 119.914 0.149 0.000 2.317 120 V HA -0.339 3.779 4.120 -0.003 0.000 0.251 120 V C 2.909 179.064 176.094 0.102 0.000 1.065 120 V CA 2.217 64.602 62.300 0.142 0.000 1.049 120 V CB -1.122 30.749 31.823 0.080 0.000 0.651 120 V HN 0.511 nan 8.190 nan 0.000 0.450 121 A N -0.534 122.302 122.820 0.027 0.000 1.902 121 A HA -0.193 4.125 4.320 -0.003 0.000 0.217 121 A C 2.156 179.698 177.584 -0.071 0.000 1.181 121 A CA 2.068 54.094 52.037 -0.018 0.000 0.623 121 A CB -0.563 18.414 19.000 -0.038 0.000 0.818 121 A HN 0.475 nan 8.150 nan 0.000 0.443 122 L N -1.666 119.458 121.223 -0.165 0.000 2.083 122 L HA -0.048 4.290 4.340 -0.003 0.000 0.209 122 L C 1.896 178.541 176.870 -0.376 0.000 1.083 122 L CA 1.927 56.555 54.840 -0.352 0.000 0.752 122 L CB -0.529 41.163 42.059 -0.612 0.000 0.899 122 L HN 0.344 nan 8.230 nan 0.000 0.433 123 F N -0.548 119.382 119.950 -0.033 0.000 2.664 123 F HA 0.094 4.620 4.527 -0.002 0.000 0.296 123 F C 2.174 177.963 175.800 -0.018 0.000 1.125 123 F CA 0.335 58.321 58.000 -0.023 0.000 1.444 123 F CB -0.337 38.651 39.000 -0.020 0.000 1.114 123 F HN 0.114 nan 8.300 nan 0.000 0.576 124 E N 0.654 120.921 120.200 0.112 0.000 2.511 124 E HA 0.025 4.374 4.350 -0.003 0.000 0.196 124 E C 0.276 176.891 176.600 0.024 0.000 1.066 124 E CA 0.035 56.472 56.400 0.061 0.000 0.871 124 E CB 0.022 29.748 29.700 0.042 0.000 0.863 124 E HN 0.324 nan 8.360 nan 0.000 0.520 125 L N 2.196 123.421 121.223 0.003 0.000 2.331 125 L HA 0.077 4.415 4.340 -0.003 0.000 0.278 125 L C 0.378 177.252 176.870 0.005 0.000 1.106 125 L CA -0.478 54.354 54.840 -0.013 0.000 0.824 125 L CB 0.573 42.603 42.059 -0.048 0.000 1.142 125 L HN -0.051 nan 8.230 nan 0.000 0.443 126 D N 4.683 125.086 120.400 0.004 0.000 3.139 126 D HA -0.224 4.415 4.640 -0.003 0.000 0.212 126 D C 0.659 176.966 176.300 0.011 0.000 1.084 126 D CA 0.862 54.866 54.000 0.008 0.000 0.777 126 D CB 0.028 40.829 40.800 0.002 0.000 1.156 126 D HN 0.622 nan 8.370 nan 0.000 0.537 127 N N 1.014 119.726 118.700 0.021 0.000 2.669 127 N HA -0.293 4.445 4.740 -0.003 0.000 0.266 127 N C 0.709 176.237 175.510 0.031 0.000 1.024 127 N CA 0.262 53.328 53.050 0.027 0.000 0.766 127 N CB -0.246 38.252 38.487 0.018 0.000 0.898 127 N HN 0.560 nan 8.380 nan 0.000 0.548 128 A N 1.546 124.398 122.820 0.052 0.000 1.855 128 A HA -0.081 4.237 4.320 -0.003 0.000 0.213 128 A C 2.141 179.776 177.584 0.086 0.000 1.195 128 A CA 1.175 53.242 52.037 0.049 0.000 0.610 128 A CB -0.293 18.740 19.000 0.056 0.000 0.837 128 A HN 0.667 nan 8.150 nan 0.000 0.444 129 I N -0.561 120.095 120.570 0.142 0.000 2.226 129 I HA -0.234 3.934 4.170 -0.003 0.000 0.245 129 I C 1.783 177.954 176.117 0.090 0.000 1.100 129 I CA 2.546 63.938 61.300 0.153 0.000 1.374 129 I CB -0.370 37.717 38.000 0.146 0.000 1.057 129 I HN 0.272 nan 8.210 nan 0.000 0.413 130 E N 1.151 121.389 120.200 0.063 0.000 2.046 130 E HA -0.107 4.241 4.350 -0.003 0.000 0.190 130 E C 2.267 178.887 176.600 0.033 0.000 0.982 130 E CA 1.044 57.470 56.400 0.044 0.000 0.800 130 E CB -0.556 29.165 29.700 0.034 0.000 0.756 130 E HN 0.432 nan 8.360 nan 0.000 0.449 131 R N 0.133 120.649 120.500 0.026 0.000 2.096 131 R HA -0.146 4.192 4.340 -0.003 0.000 0.240 131 R C 2.018 178.324 176.300 0.011 0.000 1.139 131 R CA 1.184 57.291 56.100 0.012 0.000 0.952 131 R CB -0.499 29.801 30.300 0.000 0.000 0.854 131 R HN 0.172 nan 8.270 nan 0.000 0.436 132 L N 0.210 121.444 121.223 0.019 0.000 2.056 132 L HA -0.124 4.215 4.340 -0.003 0.000 0.207 132 L C 2.340 179.231 176.870 0.034 0.000 1.078 132 L CA 1.322 56.174 54.840 0.020 0.000 0.749 132 L CB -0.795 41.289 42.059 0.043 0.000 0.901 132 L HN -0.016 nan 8.230 nan 0.000 0.433 133 V N -0.378 119.563 119.914 0.046 0.000 2.427 133 V HA -0.189 3.929 4.120 -0.003 0.000 0.248 133 V C 2.411 178.524 176.094 0.030 0.000 1.051 133 V CA 1.419 63.745 62.300 0.044 0.000 1.048 133 V CB -0.744 31.108 31.823 0.049 0.000 0.666 133 V HN 0.484 nan 8.190 nan 0.000 0.456 134 A N -2.011 120.823 122.820 0.024 0.000 2.251 134 A HA 0.008 4.327 4.320 -0.003 0.000 0.209 134 A C 1.151 178.742 177.584 0.011 0.000 1.187 134 A CA -0.035 52.012 52.037 0.017 0.000 0.823 134 A CB -0.648 18.361 19.000 0.014 0.000 0.846 134 A HN 0.510 nan 8.150 nan 0.000 0.486 135 C N 0.261 119.567 119.300 0.010 0.000 2.596 135 C HA 0.148 4.606 4.460 -0.003 0.000 0.414 135 C C 1.604 176.598 174.990 0.007 0.000 1.396 135 C CA 0.497 59.518 59.018 0.005 0.000 1.698 135 C CB 0.072 27.813 27.740 0.001 0.000 2.572 135 C HN 0.669 nan 8.230 nan 0.000 0.604 136 Q N 1.288 121.090 119.800 0.004 0.000 2.247 136 Q HA 0.195 4.533 4.340 -0.003 0.000 0.211 136 Q C 0.285 176.288 176.000 0.005 0.000 0.861 136 Q CA 0.295 56.101 55.803 0.006 0.000 0.949 136 Q CB 0.372 29.113 28.738 0.004 0.000 1.115 136 Q HN 0.945 nan 8.270 nan 0.000 0.507 137 S N -3.187 112.515 115.700 0.003 0.000 2.608 137 S HA 0.337 4.806 4.470 -0.003 0.000 0.285 137 S C -2.615 171.985 174.600 0.000 0.000 1.108 137 S CA -0.986 57.216 58.200 0.003 0.000 0.858 137 S CB 0.818 64.019 63.200 0.001 0.000 1.077 137 S HN -0.186 nan 8.310 nan 0.000 0.450 138 P HA -0.151 nan 4.420 nan 0.000 0.217 138 P C 1.505 178.801 177.300 -0.007 0.000 1.148 138 P CA 1.481 64.580 63.100 -0.000 0.000 0.828 138 P CB 0.035 31.738 31.700 0.004 0.000 0.783 139 K N 0.763 121.159 120.400 -0.006 0.000 2.032 139 K HA -0.250 4.068 4.320 -0.003 0.000 0.218 139 K C 1.949 178.540 176.600 -0.015 0.000 1.054 139 K CA 2.287 58.568 56.287 -0.009 0.000 0.941 139 K CB -0.324 32.172 32.500 -0.007 0.000 0.720 139 K HN 0.247 nan 8.250 nan 0.000 0.449 140 E N 0.130 120.321 120.200 -0.014 0.000 2.216 140 E HA -0.096 4.252 4.350 -0.003 0.000 0.192 140 E C 2.080 178.663 176.600 -0.029 0.000 0.988 140 E CA 0.941 57.330 56.400 -0.020 0.000 0.834 140 E CB -0.162 29.529 29.700 -0.015 0.000 0.772 140 E HN 0.141 nan 8.360 nan 0.000 0.479 141 V N 1.937 121.835 119.914 -0.028 0.000 2.255 141 V HA -0.251 3.867 4.120 -0.003 0.000 0.247 141 V C 2.413 178.474 176.094 -0.056 0.000 1.051 141 V CA 1.362 63.636 62.300 -0.043 0.000 1.018 141 V CB -0.450 31.355 31.823 -0.031 0.000 0.641 141 V HN 0.277 nan 8.190 nan 0.000 0.445 142 L N -0.347 120.851 121.223 -0.042 0.000 2.127 142 L HA -0.072 4.266 4.340 -0.003 0.000 0.211 142 L C 1.447 178.288 176.870 -0.048 0.000 1.089 142 L CA 1.328 56.141 54.840 -0.045 0.000 0.757 142 L CB -1.247 40.795 42.059 -0.028 0.000 0.899 142 L HN 0.479 nan 8.230 nan 0.000 0.434 146 E N 1.771 121.928 120.200 -0.070 0.000 2.072 146 E HA -0.214 4.134 4.350 -0.003 0.000 0.191 146 E C 1.931 178.500 176.600 -0.052 0.000 0.985 146 E CA 2.004 58.372 56.400 -0.053 0.000 0.801 146 E CB -0.032 29.644 29.700 -0.039 0.000 0.750 146 E HN 0.670 nan 8.360 nan 0.000 0.452 147 E N -0.549 119.618 120.200 -0.055 0.000 2.219 147 E HA -0.189 4.159 4.350 -0.003 0.000 0.198 147 E C 1.611 178.178 176.600 -0.057 0.000 0.998 147 E CA 1.238 57.608 56.400 -0.051 0.000 0.818 147 E CB -0.002 29.667 29.700 -0.052 0.000 0.741 147 E HN 0.184 nan 8.360 nan 0.000 0.477 148 S N 0.509 116.164 115.700 -0.075 0.000 2.387 148 S HA -0.078 4.390 4.470 -0.003 0.000 0.226 148 S C 1.529 176.094 174.600 -0.060 0.000 1.026 148 S CA 0.861 59.013 58.200 -0.081 0.000 0.972 148 S CB -0.022 63.107 63.200 -0.118 0.000 0.814 148 S HN 0.274 nan 8.310 nan 0.000 0.477 149 K N 1.319 121.687 120.400 -0.054 0.000 2.442 149 K HA -0.047 4.271 4.320 -0.003 0.000 0.198 149 K C -0.520 176.063 176.600 -0.028 0.000 1.042 149 K CA 0.896 57.160 56.287 -0.039 0.000 0.958 149 K CB -0.298 32.181 32.500 -0.035 0.000 0.766 149 K HN 0.587 nan 8.250 nan 0.000 0.474 150 D N -0.956 119.427 120.400 -0.028 0.000 2.738 150 D HA 0.333 4.971 4.640 -0.003 0.000 0.237 150 D C -0.501 175.788 176.300 -0.018 0.000 1.123 150 D CA -0.815 53.172 54.000 -0.020 0.000 0.856 150 D CB 1.783 42.572 40.800 -0.019 0.000 1.552 150 D HN -0.066 nan 8.370 nan 0.000 0.480 151 S N 0.000 115.692 115.700 -0.013 0.000 2.498 151 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 151 S CA 0.000 58.194 58.200 -0.011 0.000 1.107 151 S CB 0.000 63.194 63.200 -0.011 0.000 0.593 151 S HN 0.000 nan 8.310 nan 0.000 0.517