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 1yvn_1_G DATA FIRST_RESID 1 DATA SEQUENCE MVVEHPEFLK AGKEPGLQIW RVEKFDLVPV PTNLYGDFFT GDAYVILKTV DATA SEQUENCE QLRNGNLQYD LHYWLGNECS QDESGAAAIF TVQLDDYLNG RAVQHREVQG DATA SEQUENCE FESATFLGYF KSGLKYKKGG VASGF 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.362 176.300 0.103 0.000 1.140 1 M CA 0.000 55.344 55.300 0.074 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 V N 1.767 121.729 119.914 0.081 0.000 3.380 2 V HA 0.148 4.265 4.120 -0.004 0.000 0.268 2 V C 0.670 176.794 176.094 0.050 0.000 1.168 2 V CA 0.583 62.914 62.300 0.053 0.000 1.156 2 V CB -0.383 31.453 31.823 0.022 0.000 0.785 2 V HN 0.326 nan 8.190 nan 0.000 0.487 3 V N 1.827 121.780 119.914 0.065 0.000 2.493 3 V HA -0.005 4.113 4.120 -0.004 0.000 0.292 3 V C 0.502 176.563 176.094 -0.054 0.000 1.016 3 V CA 0.439 62.691 62.300 -0.080 0.000 1.097 3 V CB -0.024 31.628 31.823 -0.285 0.000 0.947 3 V HN 0.547 nan 8.190 nan 0.000 0.479 4 E N 4.131 124.272 120.200 -0.097 0.000 2.256 4 E HA 0.416 4.764 4.350 -0.004 0.000 0.243 4 E C -0.776 175.773 176.600 -0.086 0.000 0.925 4 E CA -0.344 56.028 56.400 -0.047 0.000 0.748 4 E CB 1.075 30.761 29.700 -0.023 0.000 1.206 4 E HN 0.826 nan 8.360 nan 0.000 0.428 5 H N 2.043 120.980 119.070 -0.222 0.000 2.759 5 H HA 0.213 4.766 4.556 -0.004 0.000 0.354 5 H C -1.993 173.289 175.328 -0.077 0.000 1.074 5 H CA -2.165 53.764 56.048 -0.198 0.000 1.226 5 H CB 1.783 31.316 29.762 -0.383 0.000 1.648 5 H HN 0.148 nan 8.280 nan 0.000 0.529 6 P HA -0.175 nan 4.420 nan 0.000 0.218 6 P C 0.913 178.326 177.300 0.188 0.000 1.148 6 P CA 1.095 64.214 63.100 0.033 0.000 0.822 6 P CB 0.507 32.174 31.700 -0.054 0.000 0.784 7 E N -1.484 118.976 120.200 0.433 0.000 2.158 7 E HA -0.031 4.316 4.350 -0.004 0.000 0.191 7 E C 1.829 178.408 176.600 -0.034 0.000 0.982 7 E CA 0.662 57.185 56.400 0.206 0.000 0.823 7 E CB -0.731 28.941 29.700 -0.046 0.000 0.766 7 E HN 0.281 nan 8.360 nan 0.000 0.468 8 F N 0.737 120.489 119.950 -0.330 0.000 2.259 8 F HA -0.026 4.499 4.527 -0.004 0.000 0.298 8 F C 2.212 177.733 175.800 -0.465 0.000 1.088 8 F CA 0.571 58.180 58.000 -0.652 0.000 1.358 8 F CB -0.378 38.052 39.000 -0.951 0.000 1.040 8 F HN -0.024 nan 8.300 nan 0.000 0.505 9 L N -0.507 120.726 121.223 0.017 0.000 2.201 9 L HA -0.187 4.151 4.340 -0.004 0.000 0.212 9 L C 2.090 179.045 176.870 0.143 0.000 1.105 9 L CA 1.296 56.217 54.840 0.135 0.000 0.775 9 L CB -0.412 41.727 42.059 0.134 0.000 0.913 9 L HN 0.073 nan 8.230 nan 0.000 0.440 10 K N 0.037 120.516 120.400 0.131 0.000 2.314 10 K HA 0.157 4.475 4.320 -0.004 0.000 0.198 10 K C 0.928 177.644 176.600 0.193 0.000 1.045 10 K CA 0.167 56.556 56.287 0.170 0.000 0.988 10 K CB 0.127 32.757 32.500 0.216 0.000 0.783 10 K HN 0.154 nan 8.250 nan 0.000 0.484 11 A N 1.241 124.151 122.820 0.151 0.000 2.540 11 A HA 0.337 4.655 4.320 -0.004 0.000 0.239 11 A C 1.044 178.690 177.584 0.104 0.000 1.061 11 A CA 0.671 52.802 52.037 0.157 0.000 0.758 11 A CB -0.543 18.373 19.000 -0.139 0.000 0.991 11 A HN 0.507 nan 8.150 nan 0.000 0.502 12 G N 1.851 110.725 108.800 0.123 0.000 2.341 12 G HA2 -0.258 3.700 3.960 -0.004 0.000 0.292 12 G HA3 -0.258 3.700 3.960 -0.004 0.000 0.292 12 G C 0.789 175.865 174.900 0.294 0.000 1.021 12 G CA 0.733 45.952 45.100 0.197 0.000 0.905 12 G HN 0.740 nan 8.290 nan 0.000 0.508 13 K N -0.502 120.020 120.400 0.203 0.000 2.099 13 K HA 0.106 4.424 4.320 -0.004 0.000 0.203 13 K C 1.019 177.699 176.600 0.133 0.000 1.047 13 K CA 1.010 57.396 56.287 0.165 0.000 0.963 13 K CB 0.217 32.795 32.500 0.131 0.000 0.759 13 K HN 0.595 nan 8.250 nan 0.000 0.451 14 E N 0.457 120.725 120.200 0.113 0.000 2.336 14 E HA 0.369 4.717 4.350 -0.004 0.000 0.267 14 E C -2.617 174.025 176.600 0.068 0.000 0.906 14 E CA -2.430 54.014 56.400 0.073 0.000 0.781 14 E CB 1.363 31.091 29.700 0.047 0.000 1.261 14 E HN -0.144 nan 8.360 nan 0.000 0.436 15 P HA 0.296 nan 4.420 nan 0.000 0.268 15 P C -0.056 177.242 177.300 -0.002 0.000 1.205 15 P CA 0.388 63.497 63.100 0.016 0.000 0.771 15 P CB 0.551 32.248 31.700 -0.005 0.000 0.858 16 G N 0.739 109.524 108.800 -0.025 0.000 2.320 16 G HA2 0.249 4.207 3.960 -0.004 0.000 0.274 16 G HA3 0.249 4.207 3.960 -0.004 0.000 0.274 16 G C -2.390 172.450 174.900 -0.100 0.000 1.324 16 G CA -0.727 44.337 45.100 -0.060 0.000 0.957 16 G HN 0.623 nan 8.290 nan 0.000 0.481 17 L N 0.104 121.263 121.223 -0.106 0.000 2.365 17 L HA 0.843 5.181 4.340 -0.004 0.000 0.273 17 L C -0.308 176.520 176.870 -0.070 0.000 1.000 17 L CA -0.374 54.369 54.840 -0.162 0.000 0.819 17 L CB 2.015 43.923 42.059 -0.251 0.000 1.284 17 L HN 0.709 nan 8.230 nan 0.000 0.418 18 Q N 4.888 124.542 119.800 -0.244 0.000 2.323 18 Q HA 0.666 5.004 4.340 -0.004 0.000 0.271 18 Q C -1.518 173.994 176.000 -0.813 0.000 1.048 18 Q CA -0.424 55.074 55.803 -0.507 0.000 0.792 18 Q CB 2.897 31.242 28.738 -0.656 0.000 1.280 18 Q HN 0.550 nan 8.270 nan 0.000 0.441 19 I N 1.682 121.644 120.570 -1.014 0.000 2.498 19 I HA 0.514 4.681 4.170 -0.004 0.000 0.290 19 I C -0.948 174.820 176.117 -0.582 0.000 1.032 19 I CA -0.711 60.168 61.300 -0.702 0.000 1.073 19 I CB 1.488 39.008 38.000 -0.801 0.000 1.251 19 I HN 0.398 nan 8.210 nan 0.000 0.426 20 W N 4.892 126.250 121.300 0.097 0.000 2.864 20 W HA 0.553 5.211 4.660 -0.003 0.000 0.343 20 W C -0.336 176.250 176.519 0.112 0.000 1.109 20 W CA -0.725 56.660 57.345 0.067 0.000 1.192 20 W CB 2.293 31.730 29.460 -0.037 0.000 1.426 20 W HN 0.347 nan 8.180 nan 0.000 0.529 21 R N 0.982 121.604 120.500 0.203 0.000 2.732 21 R HA 0.605 4.943 4.340 -0.004 0.000 0.278 21 R C -1.315 174.960 176.300 -0.041 0.000 0.976 21 R CA -0.535 55.465 56.100 -0.167 0.000 0.963 21 R CB 2.089 32.180 30.300 -0.348 0.000 1.150 21 R HN 0.298 nan 8.270 nan 0.000 0.478 22 V N 3.787 123.666 119.914 -0.057 0.000 2.406 22 V HA 0.213 4.331 4.120 -0.004 0.000 0.272 22 V C -0.360 175.714 176.094 -0.033 0.000 1.043 22 V CA -0.032 62.302 62.300 0.056 0.000 0.915 22 V CB 1.196 33.095 31.823 0.128 0.000 0.988 22 V HN 0.763 nan 8.190 nan 0.000 0.466 23 E N 5.152 125.349 120.200 -0.005 0.000 2.325 23 E HA 0.352 4.700 4.350 -0.004 0.000 0.248 23 E C -0.858 175.709 176.600 -0.054 0.000 0.912 23 E CA -0.811 55.558 56.400 -0.052 0.000 0.782 23 E CB 1.205 30.890 29.700 -0.025 0.000 1.264 23 E HN 0.597 nan 8.360 nan 0.000 0.417 24 K N 2.418 122.706 120.400 -0.187 0.000 4.405 24 K HA -0.235 4.083 4.320 -0.004 0.000 0.287 24 K C -0.667 175.877 176.600 -0.093 0.000 0.905 24 K CA 0.425 56.534 56.287 -0.297 0.000 0.867 24 K CB -1.406 31.024 32.500 -0.117 0.000 1.652 24 K HN 0.703 nan 8.250 nan 0.000 0.435 25 F N -2.919 117.045 119.950 0.024 0.000 2.973 25 F HA -0.290 4.235 4.527 -0.004 0.000 0.299 25 F C 0.641 176.594 175.800 0.254 0.000 0.737 25 F CA 1.536 59.577 58.000 0.069 0.000 1.151 25 F CB -1.292 37.711 39.000 0.005 0.000 1.440 25 F HN 0.551 nan 8.300 nan 0.000 0.367 26 D N -0.137 120.483 120.400 0.367 0.000 2.423 26 D HA 0.634 5.271 4.640 -0.004 0.000 0.235 26 D C -1.019 175.340 176.300 0.098 0.000 1.011 26 D CA -0.629 53.553 54.000 0.302 0.000 0.963 26 D CB 1.591 42.507 40.800 0.193 0.000 1.349 26 D HN -0.025 nan 8.370 nan 0.000 0.508 27 L N 2.681 123.763 121.223 -0.235 0.000 2.277 27 L HA 0.479 4.817 4.340 -0.004 0.000 0.284 27 L C -1.382 175.433 176.870 -0.092 0.000 1.028 27 L CA -0.471 54.076 54.840 -0.489 0.000 0.835 27 L CB 1.079 42.413 42.059 -1.207 0.000 1.215 27 L HN 0.176 nan 8.230 nan 0.000 0.425 28 V N 7.247 127.207 119.914 0.077 0.000 2.417 28 V HA 0.526 4.644 4.120 -0.004 0.000 0.291 28 V C -2.034 174.260 176.094 0.333 0.000 1.024 28 V CA -1.645 60.769 62.300 0.190 0.000 0.861 28 V CB 1.473 33.363 31.823 0.112 0.000 0.985 28 V HN 0.649 nan 8.190 nan 0.000 0.436 29 P HA 0.106 nan 4.420 nan 0.000 0.269 29 P C -0.538 176.847 177.300 0.142 0.000 1.209 29 P CA 0.137 63.399 63.100 0.270 0.000 0.776 29 P CB 1.072 32.906 31.700 0.223 0.000 0.876 30 V N 5.314 125.281 119.914 0.089 0.000 2.481 30 V HA 0.242 4.359 4.120 -0.004 0.000 0.286 30 V C -1.947 174.268 176.094 0.201 0.000 1.042 30 V CA -1.984 60.408 62.300 0.154 0.000 0.928 30 V CB 0.903 32.815 31.823 0.149 0.000 0.986 30 V HN 0.530 nan 8.190 nan 0.000 0.462 31 P HA 0.039 nan 4.420 nan 0.000 0.264 31 P C 1.134 178.382 177.300 -0.087 0.000 1.193 31 P CA 0.195 63.306 63.100 0.018 0.000 0.763 31 P CB 0.389 32.093 31.700 0.006 0.000 0.810 32 T N -0.637 113.712 114.554 -0.342 0.000 2.897 32 T HA -0.215 4.133 4.350 -0.004 0.000 0.271 32 T C 1.207 175.562 174.700 -0.574 0.000 1.084 32 T CA 1.422 62.977 62.100 -0.909 0.000 1.123 32 T CB -0.858 67.588 68.868 -0.703 0.000 0.865 32 T HN 0.500 nan 8.240 nan 0.000 0.496 33 N N 1.334 119.875 118.700 -0.265 0.000 2.494 33 N HA 0.011 4.749 4.740 -0.004 0.000 0.182 33 N C 1.471 176.922 175.510 -0.098 0.000 1.076 33 N CA 0.420 53.374 53.050 -0.160 0.000 0.908 33 N CB -0.218 38.205 38.487 -0.107 0.000 0.967 33 N HN 0.441 nan 8.380 nan 0.000 0.449 34 L N -0.084 121.105 121.223 -0.055 0.000 2.693 34 L HA 0.265 4.602 4.340 -0.004 0.000 0.235 34 L C -0.170 176.697 176.870 -0.005 0.000 1.127 34 L CA -0.503 54.316 54.840 -0.035 0.000 0.914 34 L CB -0.205 41.840 42.059 -0.023 0.000 1.193 34 L HN -0.085 nan 8.230 nan 0.000 0.502 35 Y N 1.480 121.677 120.300 -0.172 0.000 2.721 35 Y HA 0.240 4.788 4.550 -0.004 0.000 0.329 35 Y C 1.503 177.293 175.900 -0.182 0.000 1.211 35 Y CA 0.703 58.703 58.100 -0.167 0.000 1.512 35 Y CB 0.160 38.590 38.460 -0.049 0.000 1.249 35 Y HN 0.260 nan 8.280 nan 0.000 0.549 36 G N 2.389 110.959 108.800 -0.384 0.000 2.238 36 G HA2 -0.217 3.741 3.960 -0.004 0.000 0.217 36 G HA3 -0.217 3.741 3.960 -0.004 0.000 0.217 36 G C -0.303 174.197 174.900 -0.668 0.000 0.996 36 G CA -0.219 44.544 45.100 -0.563 0.000 0.632 36 G HN 0.517 nan 8.290 nan 0.000 0.503 37 D N 0.685 120.662 120.400 -0.704 0.000 2.313 37 D HA 0.627 5.264 4.640 -0.004 0.000 0.239 37 D C -0.586 175.169 176.300 -0.909 0.000 1.142 37 D CA 0.237 53.891 54.000 -0.577 0.000 0.847 37 D CB 0.596 41.154 40.800 -0.404 0.000 1.082 37 D HN 0.103 nan 8.370 nan 0.000 0.480 38 F N 1.903 121.545 119.950 -0.513 0.000 2.507 38 F HA 0.334 4.859 4.527 -0.004 0.000 0.328 38 F C -0.058 175.610 175.800 -0.219 0.000 1.136 38 F CA -1.007 56.580 58.000 -0.687 0.000 0.930 38 F CB 1.005 39.171 39.000 -1.389 0.000 1.166 38 F HN 0.127 nan 8.300 nan 0.000 0.436 39 F N 1.781 121.941 119.950 0.350 0.000 2.472 39 F HA 0.129 4.654 4.527 -0.004 0.000 0.364 39 F C 1.845 177.927 175.800 0.471 0.000 1.090 39 F CA -0.295 57.929 58.000 0.372 0.000 1.188 39 F CB 1.000 40.212 39.000 0.353 0.000 1.105 39 F HN 0.591 nan 8.300 nan 0.000 0.536 40 T N -0.876 113.971 114.554 0.487 0.000 3.098 40 T HA -0.036 4.312 4.350 -0.004 0.000 0.266 40 T C 1.821 176.661 174.700 0.233 0.000 1.145 40 T CA 0.938 63.221 62.100 0.304 0.000 1.092 40 T CB -0.347 68.573 68.868 0.087 0.000 0.908 40 T HN 0.666 nan 8.240 nan 0.000 0.526 41 G N 0.236 109.214 108.800 0.296 0.000 3.088 41 G HA2 0.247 4.204 3.960 -0.004 0.000 0.217 41 G HA3 0.247 4.204 3.960 -0.004 0.000 0.217 41 G C -0.136 174.869 174.900 0.175 0.000 1.159 41 G CA -0.298 44.902 45.100 0.167 0.000 0.760 41 G HN 0.438 nan 8.290 nan 0.000 0.550 42 D N -0.339 120.272 120.400 0.353 0.000 2.449 42 D HA 0.687 5.325 4.640 -0.004 0.000 0.250 42 D C -0.282 176.298 176.300 0.467 0.000 1.050 42 D CA -0.295 53.894 54.000 0.315 0.000 1.024 42 D CB 1.911 42.866 40.800 0.258 0.000 1.218 42 D HN 0.089 nan 8.370 nan 0.000 0.566 43 A N 0.229 123.236 122.820 0.312 0.000 2.386 43 A HA 0.692 5.010 4.320 -0.004 0.000 0.311 43 A C -1.639 176.213 177.584 0.445 0.000 1.068 43 A CA -0.521 51.788 52.037 0.453 0.000 0.743 43 A CB 0.878 20.026 19.000 0.245 0.000 1.258 43 A HN 0.437 nan 8.150 nan 0.000 0.429 44 Y N -0.199 120.413 120.300 0.519 0.000 2.605 44 Y HA 0.624 5.172 4.550 -0.004 0.000 0.343 44 Y C -0.191 176.005 175.900 0.494 0.000 1.036 44 Y CA -1.122 57.279 58.100 0.501 0.000 1.065 44 Y CB 2.260 41.085 38.460 0.608 0.000 1.288 44 Y HN 0.421 nan 8.280 nan 0.000 0.481 45 V N 3.427 123.728 119.914 0.645 0.000 2.487 45 V HA 0.491 4.609 4.120 -0.004 0.000 0.298 45 V C -0.897 175.566 176.094 0.615 0.000 1.028 45 V CA -0.661 61.991 62.300 0.587 0.000 0.860 45 V CB 1.561 33.649 31.823 0.442 0.000 0.991 45 V HN 0.482 nan 8.190 nan 0.000 0.427 46 I N 5.587 126.505 120.570 0.579 0.000 2.433 46 I HA 0.543 4.711 4.170 -0.004 0.000 0.292 46 I C -0.763 175.610 176.117 0.427 0.000 1.001 46 I CA -0.449 61.129 61.300 0.462 0.000 1.119 46 I CB 1.835 40.211 38.000 0.627 0.000 1.289 46 I HN 0.441 nan 8.210 nan 0.000 0.438 47 L N 6.782 128.147 121.223 0.237 0.000 2.343 47 L HA 0.596 4.934 4.340 -0.004 0.000 0.278 47 L C -0.714 176.185 176.870 0.048 0.000 0.996 47 L CA -0.662 54.311 54.840 0.221 0.000 0.831 47 L CB 1.081 43.304 42.059 0.273 0.000 1.232 47 L HN 0.449 nan 8.230 nan 0.000 0.413 48 K N 2.943 123.371 120.400 0.047 0.000 2.263 48 K HA 0.605 4.923 4.320 -0.004 0.000 0.272 48 K C -1.004 175.640 176.600 0.074 0.000 1.033 48 K CA -0.062 56.129 56.287 -0.160 0.000 0.884 48 K CB 1.040 33.271 32.500 -0.448 0.000 1.107 48 K HN 0.664 nan 8.250 nan 0.000 0.460 49 T N 3.671 118.268 114.554 0.071 0.000 2.779 49 T HA 0.478 4.826 4.350 -0.004 0.000 0.280 49 T C -1.016 173.701 174.700 0.028 0.000 0.987 49 T CA -0.629 61.569 62.100 0.164 0.000 0.966 49 T CB 1.121 70.144 68.868 0.257 0.000 0.933 49 T HN 0.283 nan 8.240 nan 0.000 0.442 50 V N 3.367 123.272 119.914 -0.016 0.000 2.604 50 V HA 0.454 4.572 4.120 -0.004 0.000 0.305 50 V C -0.276 175.779 176.094 -0.065 0.000 1.043 50 V CA -0.965 61.315 62.300 -0.033 0.000 0.888 50 V CB 2.084 33.900 31.823 -0.012 0.000 0.995 50 V HN 0.756 nan 8.190 nan 0.000 0.429 51 Q N 3.675 123.450 119.800 -0.043 0.000 2.294 51 Q HA 0.517 4.855 4.340 -0.004 0.000 0.257 51 Q C -1.056 174.921 176.000 -0.038 0.000 0.955 51 Q CA 0.121 55.897 55.803 -0.045 0.000 0.936 51 Q CB 0.928 29.651 28.738 -0.026 0.000 1.188 51 Q HN 0.657 nan 8.270 nan 0.000 0.420 52 L N 3.927 125.122 121.223 -0.047 0.000 2.421 52 L HA 0.384 4.721 4.340 -0.004 0.000 0.263 52 L C 1.436 178.292 176.870 -0.022 0.000 1.122 52 L CA -1.018 53.802 54.840 -0.033 0.000 0.804 52 L CB 0.665 42.700 42.059 -0.040 0.000 1.150 52 L HN 0.653 nan 8.230 nan 0.000 0.457 53 R N 1.652 122.143 120.500 -0.014 0.000 2.127 53 R HA -0.143 4.195 4.340 -0.004 0.000 0.238 53 R C 1.510 177.804 176.300 -0.010 0.000 1.134 53 R CA 1.335 57.429 56.100 -0.010 0.000 0.975 53 R CB -0.815 29.482 30.300 -0.006 0.000 0.865 53 R HN 0.758 nan 8.270 nan 0.000 0.447 54 N N -0.431 118.262 118.700 -0.011 0.000 2.521 54 N HA -0.022 4.716 4.740 -0.004 0.000 0.188 54 N C 1.083 176.586 175.510 -0.011 0.000 1.146 54 N CA 1.103 54.148 53.050 -0.010 0.000 0.893 54 N CB 0.106 38.587 38.487 -0.009 0.000 0.975 54 N HN 0.295 nan 8.380 nan 0.000 0.451 55 G N -0.891 107.900 108.800 -0.016 0.000 2.254 55 G HA2 -0.279 3.678 3.960 -0.004 0.000 0.225 55 G HA3 -0.279 3.678 3.960 -0.004 0.000 0.225 55 G C 0.001 174.887 174.900 -0.025 0.000 1.003 55 G CA -0.045 45.046 45.100 -0.015 0.000 0.622 55 G HN 0.472 nan 8.290 nan 0.000 0.507 56 N N 0.288 118.967 118.700 -0.035 0.000 2.354 56 N HA 0.581 5.318 4.740 -0.004 0.000 0.246 56 N C 0.329 175.777 175.510 -0.103 0.000 1.285 56 N CA 0.118 53.133 53.050 -0.058 0.000 0.925 56 N CB 0.447 38.900 38.487 -0.056 0.000 1.174 56 N HN 0.382 nan 8.380 nan 0.000 0.478 57 L N 0.606 121.718 121.223 -0.185 0.000 2.334 57 L HA 0.374 4.712 4.340 -0.004 0.000 0.276 57 L C 0.365 176.918 176.870 -0.529 0.000 1.014 57 L CA -0.654 53.988 54.840 -0.329 0.000 0.815 57 L CB 1.659 43.493 42.059 -0.373 0.000 1.268 57 L HN 0.400 nan 8.230 nan 0.000 0.428 58 Q N 2.327 121.878 119.800 -0.414 0.000 2.293 58 Q HA 0.417 4.755 4.340 -0.004 0.000 0.261 58 Q C -1.943 173.900 176.000 -0.262 0.000 0.960 58 Q CA -0.584 55.040 55.803 -0.298 0.000 0.882 58 Q CB 1.576 30.259 28.738 -0.092 0.000 1.275 58 Q HN 0.450 nan 8.270 nan 0.000 0.445 59 Y N 1.521 121.873 120.300 0.087 0.000 2.485 59 Y HA 0.424 4.972 4.550 -0.004 0.000 0.345 59 Y C -1.028 174.965 175.900 0.155 0.000 0.998 59 Y CA -1.239 56.926 58.100 0.108 0.000 1.059 59 Y CB 2.194 40.715 38.460 0.102 0.000 1.234 59 Y HN 0.652 nan 8.280 nan 0.000 0.461 60 D N 2.310 122.941 120.400 0.385 0.000 2.575 60 D HA 0.456 5.094 4.640 -0.004 0.000 0.250 60 D C -1.327 175.199 176.300 0.377 0.000 1.279 60 D CA -0.258 53.982 54.000 0.400 0.000 0.925 60 D CB 1.395 42.482 40.800 0.478 0.000 1.261 60 D HN 0.331 nan 8.370 nan 0.000 0.567 61 L N 3.563 124.965 121.223 0.297 0.000 2.265 61 L HA 0.387 4.725 4.340 -0.004 0.000 0.289 61 L C -0.364 176.694 176.870 0.313 0.000 1.033 61 L CA -0.573 54.452 54.840 0.307 0.000 0.814 61 L CB 0.695 42.883 42.059 0.215 0.000 1.203 61 L HN 0.398 nan 8.230 nan 0.000 0.423 62 H N 3.919 123.290 119.070 0.503 0.000 2.511 62 H HA 0.272 4.826 4.556 -0.004 0.000 0.328 62 H C -1.183 174.415 175.328 0.449 0.000 1.044 62 H CA -0.609 55.709 56.048 0.450 0.000 1.212 62 H CB 1.540 31.596 29.762 0.490 0.000 1.428 62 H HN 0.413 nan 8.280 nan 0.000 0.483 63 Y N 0.478 120.958 120.300 0.300 0.000 2.342 63 Y HA 0.260 4.808 4.550 -0.004 0.000 0.338 63 Y C -0.700 175.330 175.900 0.217 0.000 0.965 63 Y CA -1.891 56.378 58.100 0.281 0.000 1.159 63 Y CB 0.337 38.922 38.460 0.207 0.000 1.157 63 Y HN 0.521 nan 8.280 nan 0.000 0.486 64 W N 6.833 128.191 121.300 0.097 0.000 2.361 64 W HA 0.670 5.328 4.660 -0.003 0.000 0.309 64 W C -1.637 174.899 176.519 0.029 0.000 1.122 64 W CA -1.122 56.134 57.345 -0.149 0.000 1.208 64 W CB 1.034 30.255 29.460 -0.398 0.000 1.246 64 W HN 0.598 nan 8.180 nan 0.000 0.490 65 L N 7.816 128.734 121.223 -0.509 0.000 2.276 65 L HA 0.481 4.819 4.340 -0.004 0.000 0.286 65 L C 1.000 177.307 176.870 -0.939 0.000 1.024 65 L CA -0.965 53.607 54.840 -0.446 0.000 0.826 65 L CB 0.601 42.489 42.059 -0.285 0.000 1.211 65 L HN 0.618 nan 8.230 nan 0.000 0.422 66 G N 1.058 109.458 108.800 -0.668 0.000 2.491 66 G HA2 -0.058 3.900 3.960 -0.004 0.000 0.242 66 G HA3 -0.058 3.900 3.960 -0.004 0.000 0.242 66 G C 0.741 175.442 174.900 -0.332 0.000 1.266 66 G CA -0.276 44.466 45.100 -0.596 0.000 0.844 66 G HN 0.736 nan 8.290 nan 0.000 0.571 67 N N 0.522 119.047 118.700 -0.291 0.000 2.192 67 N HA -0.132 4.606 4.740 -0.004 0.000 0.188 67 N C 1.472 176.933 175.510 -0.082 0.000 1.013 67 N CA 1.550 54.501 53.050 -0.166 0.000 0.863 67 N CB 0.134 38.547 38.487 -0.123 0.000 0.990 67 N HN 0.604 nan 8.380 nan 0.000 0.430 68 E N -0.767 119.410 120.200 -0.039 0.000 2.585 68 E HA 0.174 4.522 4.350 -0.004 0.000 0.206 68 E C -0.363 176.242 176.600 0.009 0.000 1.007 68 E CA -0.348 56.050 56.400 -0.004 0.000 1.028 68 E CB -0.041 29.672 29.700 0.022 0.000 1.087 68 E HN 0.422 nan 8.360 nan 0.000 0.455 69 C N 0.267 119.565 119.300 -0.002 0.000 2.605 69 C HA 0.662 5.120 4.460 -0.004 0.000 0.404 69 C C 1.096 176.079 174.990 -0.012 0.000 1.284 69 C CA -1.136 57.888 59.018 0.010 0.000 2.199 69 C CB 0.419 28.179 27.740 0.033 0.000 2.647 69 C HN 0.366 nan 8.230 nan 0.000 0.604 70 S N 1.886 117.568 115.700 -0.030 0.000 2.614 70 S HA 0.161 4.629 4.470 -0.004 0.000 0.265 70 S C 0.855 175.433 174.600 -0.037 0.000 1.303 70 S CA -0.189 57.996 58.200 -0.025 0.000 1.000 70 S CB 0.729 63.901 63.200 -0.046 0.000 0.935 70 S HN 0.960 nan 8.310 nan 0.000 0.551 71 Q N 0.906 120.729 119.800 0.038 0.000 2.135 71 Q HA -0.227 4.111 4.340 -0.004 0.000 0.204 71 Q C 1.654 177.626 176.000 -0.047 0.000 0.981 71 Q CA 2.085 57.931 55.803 0.072 0.000 0.856 71 Q CB -0.312 28.570 28.738 0.241 0.000 0.902 71 Q HN 0.925 nan 8.270 nan 0.000 0.425 72 D N -0.607 119.579 120.400 -0.357 0.000 2.178 72 D HA -0.209 4.429 4.640 -0.004 0.000 0.202 72 D C 1.173 177.265 176.300 -0.347 0.000 0.974 72 D CA 1.192 54.837 54.000 -0.593 0.000 0.841 72 D CB -0.185 39.752 40.800 -1.438 0.000 0.953 72 D HN 0.425 nan 8.370 nan 0.000 0.478 73 E N 0.651 120.690 120.200 -0.269 0.000 2.051 73 E HA -0.104 4.243 4.350 -0.004 0.000 0.189 73 E C 2.466 179.051 176.600 -0.025 0.000 0.979 73 E CA 1.360 57.678 56.400 -0.136 0.000 0.803 73 E CB 0.097 29.740 29.700 -0.095 0.000 0.761 73 E HN 0.387 nan 8.360 nan 0.000 0.451 74 S N 0.303 115.997 115.700 -0.010 0.000 2.383 74 S HA -0.077 4.391 4.470 -0.004 0.000 0.227 74 S C 2.204 176.819 174.600 0.026 0.000 1.026 74 S CA 0.918 59.145 58.200 0.044 0.000 0.981 74 S CB -0.697 62.520 63.200 0.029 0.000 0.818 74 S HN 0.307 nan 8.310 nan 0.000 0.472 75 G N 1.757 110.549 108.800 -0.014 0.000 2.421 75 G HA2 0.051 4.008 3.960 -0.004 0.000 0.216 75 G HA3 0.051 4.008 3.960 -0.004 0.000 0.216 75 G C 1.697 176.535 174.900 -0.102 0.000 1.171 75 G CA 0.878 45.959 45.100 -0.032 0.000 0.775 75 G HN 0.762 nan 8.290 nan 0.000 0.543 76 A N 1.190 123.932 122.820 -0.129 0.000 1.902 76 A HA 0.252 4.570 4.320 -0.004 0.000 0.217 76 A C 2.822 180.260 177.584 -0.244 0.000 1.181 76 A CA 2.296 54.150 52.037 -0.305 0.000 0.623 76 A CB -0.819 18.052 19.000 -0.215 0.000 0.818 76 A HN 0.822 nan 8.150 nan 0.000 0.443 77 A N -0.132 122.707 122.820 0.032 0.000 1.940 77 A HA 0.130 4.448 4.320 -0.004 0.000 0.219 77 A C 2.498 180.030 177.584 -0.086 0.000 1.176 77 A CA 2.172 54.314 52.037 0.174 0.000 0.631 77 A CB -0.992 18.174 19.000 0.276 0.000 0.814 77 A HN 1.041 nan 8.150 nan 0.000 0.446 78 A N -0.039 122.618 122.820 -0.273 0.000 1.858 78 A HA -0.083 4.234 4.320 -0.004 0.000 0.216 78 A C 2.144 179.514 177.584 -0.356 0.000 1.190 78 A CA 1.556 53.237 52.037 -0.594 0.000 0.617 78 A CB -0.620 18.179 19.000 -0.336 0.000 0.827 78 A HN 0.485 nan 8.150 nan 0.000 0.443 79 I N -1.659 118.765 120.570 -0.243 0.000 2.179 79 I HA -0.235 3.933 4.170 -0.004 0.000 0.242 79 I C 2.230 178.297 176.117 -0.084 0.000 1.088 79 I CA 1.234 62.417 61.300 -0.194 0.000 1.357 79 I CB -0.388 37.450 38.000 -0.271 0.000 1.051 79 I HN 0.263 nan 8.210 nan 0.000 0.409 80 F N 1.002 120.916 119.950 -0.060 0.000 2.161 80 F HA -0.216 4.309 4.527 -0.003 0.000 0.300 80 F C 2.737 178.489 175.800 -0.080 0.000 1.089 80 F CA 1.473 59.458 58.000 -0.024 0.000 1.282 80 F CB -1.531 37.443 39.000 -0.043 0.000 1.010 80 F HN 0.024 nan 8.300 nan 0.000 0.485 81 T N -0.503 114.083 114.554 0.054 0.000 2.821 81 T HA -0.106 4.241 4.350 -0.004 0.000 0.267 81 T C 2.312 177.000 174.700 -0.021 0.000 1.046 81 T CA 1.291 63.377 62.100 -0.023 0.000 1.139 81 T CB -0.448 68.320 68.868 -0.167 0.000 0.871 81 T HN 0.035 nan 8.240 nan 0.000 0.454 82 V N 1.391 121.283 119.914 -0.035 0.000 2.453 82 V HA -0.153 3.965 4.120 -0.004 0.000 0.247 82 V C 2.537 178.667 176.094 0.061 0.000 1.048 82 V CA 1.507 63.806 62.300 -0.003 0.000 1.049 82 V CB -0.588 31.218 31.823 -0.028 0.000 0.672 82 V HN 0.505 nan 8.190 nan 0.000 0.457 83 Q N -0.437 119.436 119.800 0.121 0.000 2.079 83 Q HA -0.116 4.222 4.340 -0.004 0.000 0.200 83 Q C 2.337 178.511 176.000 0.290 0.000 0.974 83 Q CA 1.399 57.355 55.803 0.255 0.000 0.840 83 Q CB -0.195 28.776 28.738 0.388 0.000 0.898 83 Q HN 0.513 nan 8.270 nan 0.000 0.430 84 L N 0.690 121.926 121.223 0.021 0.000 2.046 84 L HA -0.218 4.120 4.340 -0.004 0.000 0.208 84 L C 2.202 179.026 176.870 -0.077 0.000 1.077 84 L CA 1.109 55.763 54.840 -0.310 0.000 0.747 84 L CB -0.319 41.448 42.059 -0.488 0.000 0.896 84 L HN 0.273 nan 8.230 nan 0.000 0.432 85 D N 0.147 120.540 120.400 -0.011 0.000 2.092 85 D HA -0.265 4.373 4.640 -0.004 0.000 0.193 85 D C 1.771 178.113 176.300 0.069 0.000 0.994 85 D CA 1.726 55.742 54.000 0.025 0.000 0.828 85 D CB -0.021 40.801 40.800 0.037 0.000 0.963 85 D HN 0.240 nan 8.370 nan 0.000 0.450 86 D N -1.777 118.681 120.400 0.097 0.000 2.123 86 D HA -0.235 4.403 4.640 -0.004 0.000 0.196 86 D C 1.985 178.364 176.300 0.132 0.000 0.992 86 D CA 1.018 55.082 54.000 0.107 0.000 0.833 86 D CB -0.330 40.539 40.800 0.116 0.000 0.954 86 D HN 0.312 nan 8.370 nan 0.000 0.455 87 Y N 0.368 120.712 120.300 0.075 0.000 2.224 87 Y HA -0.007 4.541 4.550 -0.004 0.000 0.289 87 Y C 1.323 177.246 175.900 0.038 0.000 1.146 87 Y CA 1.173 59.329 58.100 0.093 0.000 1.182 87 Y CB 0.067 38.641 38.460 0.189 0.000 0.983 87 Y HN 0.020 nan 8.280 nan 0.000 0.524 88 L N 1.175 122.472 121.223 0.122 0.000 2.672 88 L HA 0.021 4.358 4.340 -0.004 0.000 0.236 88 L C 0.278 177.207 176.870 0.098 0.000 1.186 88 L CA 0.269 55.148 54.840 0.064 0.000 0.977 88 L CB -0.606 41.390 42.059 -0.105 0.000 1.203 88 L HN 0.346 nan 8.230 nan 0.000 0.448 89 N N 0.356 119.082 118.700 0.043 0.000 2.778 89 N HA -0.213 4.525 4.740 -0.004 0.000 0.249 89 N C 1.049 176.601 175.510 0.070 0.000 1.069 89 N CA 0.984 54.060 53.050 0.044 0.000 0.831 89 N CB -1.201 37.310 38.487 0.041 0.000 1.142 89 N HN 0.635 nan 8.380 nan 0.000 0.573 90 G N 0.096 108.949 108.800 0.087 0.000 2.198 90 G HA2 -0.359 3.599 3.960 -0.004 0.000 0.257 90 G HA3 -0.359 3.599 3.960 -0.004 0.000 0.257 90 G C 0.582 175.550 174.900 0.113 0.000 1.042 90 G CA 0.590 45.743 45.100 0.087 0.000 0.791 90 G HN 0.604 nan 8.290 nan 0.000 0.502 91 R N -0.283 120.326 120.500 0.182 0.000 2.391 91 R HA 0.550 4.888 4.340 -0.004 0.000 0.249 91 R C 1.106 177.558 176.300 0.252 0.000 0.957 91 R CA 0.638 56.851 56.100 0.189 0.000 1.093 91 R CB 0.529 30.940 30.300 0.185 0.000 1.156 91 R HN 0.589 nan 8.270 nan 0.000 0.526 92 A N 0.452 123.415 122.820 0.238 0.000 2.337 92 A HA 0.601 4.919 4.320 -0.004 0.000 0.331 92 A C -0.418 177.240 177.584 0.124 0.000 1.137 92 A CA -0.602 51.577 52.037 0.237 0.000 0.807 92 A CB 1.396 20.523 19.000 0.213 0.000 1.250 92 A HN 0.027 nan 8.150 nan 0.000 0.468 93 V N 2.075 122.056 119.914 0.111 0.000 2.427 93 V HA 0.297 4.415 4.120 -0.004 0.000 0.286 93 V C -0.081 175.914 176.094 -0.165 0.000 1.034 93 V CA -0.382 61.892 62.300 -0.043 0.000 0.893 93 V CB 1.223 33.024 31.823 -0.035 0.000 0.982 93 V HN 0.952 nan 8.190 nan 0.000 0.452 94 Q N 3.436 123.103 119.800 -0.222 0.000 2.278 94 Q HA 0.529 4.867 4.340 -0.004 0.000 0.257 94 Q C -1.324 174.482 176.000 -0.323 0.000 0.928 94 Q CA -0.455 55.280 55.803 -0.113 0.000 0.932 94 Q CB 1.334 30.105 28.738 0.054 0.000 1.221 94 Q HN 0.788 nan 8.270 nan 0.000 0.434 95 H N 0.592 119.649 119.070 -0.021 0.000 2.609 95 H HA 0.346 4.900 4.556 -0.004 0.000 0.344 95 H C -1.004 174.171 175.328 -0.255 0.000 1.040 95 H CA -0.773 55.207 56.048 -0.114 0.000 1.216 95 H CB 1.415 31.043 29.762 -0.224 0.000 1.529 95 H HN 0.358 nan 8.280 nan 0.000 0.519 96 R N 2.481 122.789 120.500 -0.321 0.000 2.202 96 R HA 0.188 4.526 4.340 -0.004 0.000 0.334 96 R C -0.881 175.155 176.300 -0.441 0.000 1.036 96 R CA -0.550 55.039 56.100 -0.851 0.000 0.878 96 R CB 0.521 30.444 30.300 -0.628 0.000 1.067 96 R HN 0.622 nan 8.270 nan 0.000 0.457 97 E N 4.641 124.560 120.200 -0.469 0.000 2.141 97 E HA 0.175 4.522 4.350 -0.004 0.000 0.259 97 E C -0.807 175.487 176.600 -0.510 0.000 0.883 97 E CA -0.623 55.545 56.400 -0.387 0.000 0.744 97 E CB 2.036 31.419 29.700 -0.529 0.000 1.150 97 E HN 0.301 nan 8.360 nan 0.000 0.420 98 V N 2.951 122.631 119.914 -0.389 0.000 2.465 98 V HA 0.088 4.206 4.120 -0.004 0.000 0.279 98 V C 0.729 176.585 176.094 -0.398 0.000 1.045 98 V CA -0.663 61.375 62.300 -0.436 0.000 0.938 98 V CB 1.433 33.090 31.823 -0.276 0.000 0.986 98 V HN 0.624 nan 8.190 nan 0.000 0.467 99 Q N 3.004 122.381 119.800 -0.705 0.000 2.308 99 Q HA 0.174 4.512 4.340 -0.004 0.000 0.313 99 Q C 1.224 177.211 176.000 -0.022 0.000 1.075 99 Q CA 1.294 56.828 55.803 -0.447 0.000 0.995 99 Q CB 0.054 28.409 28.738 -0.638 0.000 1.107 99 Q HN 1.213 nan 8.270 nan 0.000 0.380 100 G N 3.512 112.396 108.800 0.141 0.000 2.217 100 G HA2 -0.278 3.680 3.960 -0.004 0.000 0.246 100 G HA3 -0.278 3.680 3.960 -0.004 0.000 0.246 100 G C 0.067 174.830 174.900 -0.229 0.000 0.990 100 G CA 0.176 45.290 45.100 0.023 0.000 0.627 100 G HN 0.637 nan 8.290 nan 0.000 0.522 101 F N 1.672 121.603 119.950 -0.031 0.000 2.815 101 F HA 0.439 4.964 4.527 -0.003 0.000 0.335 101 F C 0.652 176.429 175.800 -0.038 0.000 1.179 101 F CA -0.803 57.174 58.000 -0.038 0.000 1.204 101 F CB 0.670 39.626 39.000 -0.074 0.000 1.050 101 F HN 0.033 nan 8.300 nan 0.000 0.510 102 E N 0.878 121.148 120.200 0.117 0.000 2.442 102 E HA 0.143 4.491 4.350 -0.004 0.000 0.262 102 E C 0.616 177.278 176.600 0.103 0.000 1.004 102 E CA -0.015 56.441 56.400 0.093 0.000 0.928 102 E CB 0.429 30.261 29.700 0.219 0.000 0.937 102 E HN 0.245 nan 8.360 nan 0.000 0.446 103 S N 1.597 117.355 115.700 0.096 0.000 2.585 103 S HA 0.295 4.763 4.470 -0.004 0.000 0.273 103 S C 1.115 175.754 174.600 0.066 0.000 1.339 103 S CA -0.296 57.957 58.200 0.087 0.000 1.028 103 S CB 1.531 64.791 63.200 0.101 0.000 0.906 103 S HN 0.592 nan 8.310 nan 0.000 0.528 104 A N 2.563 125.399 122.820 0.027 0.000 1.972 104 A HA -0.007 4.311 4.320 -0.004 0.000 0.219 104 A C 2.236 179.770 177.584 -0.084 0.000 1.169 104 A CA 1.971 54.002 52.037 -0.011 0.000 0.635 104 A CB -1.768 17.229 19.000 -0.005 0.000 0.810 104 A HN 0.900 nan 8.150 nan 0.000 0.446 105 T N -0.776 113.716 114.554 -0.103 0.000 2.674 105 T HA -0.149 4.199 4.350 -0.004 0.000 0.265 105 T C 1.623 175.905 174.700 -0.696 0.000 1.039 105 T CA 1.640 63.587 62.100 -0.255 0.000 1.150 105 T CB -0.433 68.359 68.868 -0.126 0.000 0.864 105 T HN 0.495 nan 8.240 nan 0.000 0.427 106 F N 1.698 121.195 119.950 -0.756 0.000 2.095 106 F HA -0.065 4.460 4.527 -0.003 0.000 0.298 106 F C 1.985 177.508 175.800 -0.462 0.000 1.104 106 F CA 1.213 58.646 58.000 -0.946 0.000 1.232 106 F CB -0.495 38.245 39.000 -0.433 0.000 0.987 106 F HN 0.047 nan 8.300 nan 0.000 0.475 107 L N -0.164 120.999 121.223 -0.100 0.000 2.131 107 L HA -0.161 4.176 4.340 -0.004 0.000 0.210 107 L C 2.685 179.494 176.870 -0.102 0.000 1.092 107 L CA 1.195 56.029 54.840 -0.010 0.000 0.759 107 L CB -1.533 40.547 42.059 0.036 0.000 0.903 107 L HN 0.363 nan 8.230 nan 0.000 0.435 108 G N -1.166 107.485 108.800 -0.248 0.000 2.498 108 G HA2 -0.256 3.701 3.960 -0.004 0.000 0.219 108 G HA3 -0.256 3.701 3.960 -0.004 0.000 0.219 108 G C 1.117 175.905 174.900 -0.186 0.000 1.119 108 G CA 0.221 45.204 45.100 -0.195 0.000 0.766 108 G HN 0.304 nan 8.290 nan 0.000 0.552 109 Y N -0.406 119.648 120.300 -0.410 0.000 2.561 109 Y HA 0.290 4.838 4.550 -0.004 0.000 0.291 109 Y C 0.272 175.608 175.900 -0.940 0.000 1.141 109 Y CA -1.178 56.474 58.100 -0.748 0.000 1.303 109 Y CB -0.326 37.425 38.460 -1.181 0.000 1.015 109 Y HN 0.105 nan 8.280 nan 0.000 0.547 110 F N -0.487 119.399 119.950 -0.107 0.000 2.366 110 F HA 0.466 4.991 4.527 -0.004 0.000 0.366 110 F C 1.131 176.881 175.800 -0.085 0.000 1.096 110 F CA -0.980 56.957 58.000 -0.105 0.000 1.060 110 F CB 0.582 39.491 39.000 -0.152 0.000 1.282 110 F HN -0.175 nan 8.300 nan 0.000 0.450 111 K N 0.247 120.667 120.400 0.033 0.000 2.211 111 K HA -0.097 4.220 4.320 -0.004 0.000 0.204 111 K C 1.311 177.919 176.600 0.013 0.000 1.047 111 K CA 1.994 58.285 56.287 0.007 0.000 0.935 111 K CB -0.577 31.914 32.500 -0.015 0.000 0.728 111 K HN 0.554 nan 8.250 nan 0.000 0.452 112 S N -0.728 114.990 115.700 0.031 0.000 2.602 112 S HA 0.476 4.944 4.470 -0.004 0.000 0.240 112 S C 0.892 175.486 174.600 -0.011 0.000 0.992 112 S CA -0.114 58.087 58.200 0.001 0.000 0.971 112 S CB -0.067 63.127 63.200 -0.010 0.000 0.855 112 S HN 1.260 nan 8.310 nan 0.000 0.481 113 G N 1.740 110.550 108.800 0.016 0.000 2.741 113 G HA2 -0.199 3.759 3.960 -0.004 0.000 0.222 113 G HA3 -0.199 3.759 3.960 -0.004 0.000 0.222 113 G C -0.790 174.043 174.900 -0.112 0.000 1.364 113 G CA -0.832 44.246 45.100 -0.037 0.000 0.866 113 G HN 0.369 nan 8.290 nan 0.000 0.555 114 L N 0.006 121.099 121.223 -0.217 0.000 2.322 114 L HA 0.635 4.972 4.340 -0.004 0.000 0.279 114 L C 0.632 177.338 176.870 -0.273 0.000 1.036 114 L CA -0.812 53.849 54.840 -0.299 0.000 0.807 114 L CB 1.859 43.734 42.059 -0.306 0.000 1.226 114 L HN 0.643 nan 8.230 nan 0.000 0.433 115 K N 2.600 122.876 120.400 -0.207 0.000 2.404 115 K HA 0.296 4.614 4.320 -0.004 0.000 0.257 115 K C -1.266 175.322 176.600 -0.020 0.000 1.026 115 K CA -0.623 55.572 56.287 -0.153 0.000 0.951 115 K CB 0.585 32.991 32.500 -0.157 0.000 1.203 115 K HN 0.297 nan 8.250 nan 0.000 0.446 116 Y N 2.389 122.658 120.300 -0.051 0.000 2.411 116 Y HA 0.178 4.726 4.550 -0.003 0.000 0.333 116 Y C 0.313 176.191 175.900 -0.036 0.000 1.186 116 Y CA -0.354 57.752 58.100 0.011 0.000 1.381 116 Y CB 0.782 39.294 38.460 0.088 0.000 1.273 116 Y HN 0.330 nan 8.280 nan 0.000 0.546 117 K N 2.745 123.217 120.400 0.119 0.000 2.471 117 K HA 0.275 4.593 4.320 -0.004 0.000 0.252 117 K C -0.603 176.122 176.600 0.208 0.000 0.938 117 K CA -1.150 55.139 56.287 0.003 0.000 0.796 117 K CB 2.081 34.297 32.500 -0.474 0.000 1.161 117 K HN 0.329 nan 8.250 nan 0.000 0.425 118 K N 1.506 122.038 120.400 0.221 0.000 2.350 118 K HA 0.346 4.664 4.320 -0.004 0.000 0.279 118 K C 0.593 177.404 176.600 0.351 0.000 1.027 118 K CA 0.755 57.188 56.287 0.243 0.000 0.969 118 K CB 1.136 33.732 32.500 0.159 0.000 0.954 118 K HN 0.931 nan 8.250 nan 0.000 0.474 119 G N 0.704 109.675 108.800 0.284 0.000 2.472 119 G HA2 0.219 4.177 3.960 -0.004 0.000 0.205 119 G HA3 0.219 4.177 3.960 -0.004 0.000 0.205 119 G C -0.109 174.827 174.900 0.060 0.000 1.270 119 G CA -0.040 45.160 45.100 0.166 0.000 0.974 119 G HN 1.053 nan 8.290 nan 0.000 0.542 120 G N -2.754 105.807 108.800 -0.398 0.000 2.357 120 G HA2 0.540 4.498 3.960 -0.004 0.000 0.289 120 G HA3 0.540 4.498 3.960 -0.004 0.000 0.289 120 G C -0.332 174.308 174.900 -0.433 0.000 1.302 120 G CA 0.624 45.313 45.100 -0.686 0.000 0.936 120 G HN 2.169 nan 8.290 nan 0.000 0.513 121 V N 0.756 120.473 119.914 -0.328 0.000 2.811 121 V HA 0.613 4.730 4.120 -0.004 0.000 0.302 121 V C 1.253 177.258 176.094 -0.149 0.000 1.063 121 V CA 0.697 62.872 62.300 -0.208 0.000 1.088 121 V CB 0.828 32.554 31.823 -0.162 0.000 0.982 121 V HN 2.308 nan 8.190 nan 0.000 0.485 122 A N 4.952 127.702 122.820 -0.117 0.000 2.425 122 A HA 0.426 4.744 4.320 -0.004 0.000 0.242 122 A C 0.735 178.246 177.584 -0.121 0.000 1.077 122 A CA 0.712 52.694 52.037 -0.092 0.000 0.781 122 A CB 0.143 19.107 19.000 -0.061 0.000 1.020 122 A HN 1.428 nan 8.150 nan 0.000 0.494 123 S N 0.288 115.921 115.700 -0.111 0.000 2.569 123 S HA 0.271 4.738 4.470 -0.004 0.000 0.274 123 S C 1.385 175.847 174.600 -0.230 0.000 1.353 123 S CA 0.216 58.304 58.200 -0.186 0.000 1.023 123 S CB 0.466 63.608 63.200 -0.096 0.000 0.876 123 S HN 1.289 nan 8.310 nan 0.000 0.540 124 G N 2.620 111.127 108.800 -0.488 0.000 2.939 124 G HA2 0.173 4.131 3.960 -0.004 0.000 0.210 124 G HA3 0.173 4.131 3.960 -0.004 0.000 0.210 124 G C 0.292 175.155 174.900 -0.063 0.000 1.160 124 G CA -0.236 44.568 45.100 -0.493 0.000 0.770 124 G HN 0.522 nan 8.290 nan 0.000 0.543 125 F N 0.000 119.944 119.950 -0.011 0.000 2.286 125 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 125 F CA 0.000 58.079 58.000 0.131 0.000 1.383 125 F CB 0.000 39.047 39.000 0.079 0.000 1.145 125 F HN 0.000 nan 8.300 nan 0.000 0.574