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 1eqy_1_S DATA FIRST_RESID 1 DATA SEQUENCE MVVEHPEFLK AGKEPGLQIW RVEKFDLVPV PTCLYGDFFT 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 0.000 176.316 176.300 0.027 0.000 1.140 1 M CA 0.000 55.330 55.300 0.050 0.000 0.988 1 M CB 0.000 32.620 32.600 0.034 0.000 1.302 2 V N 1.541 121.475 119.914 0.033 0.000 2.334 2 V HA 0.386 4.505 4.120 -0.000 0.000 0.281 2 V C 0.758 176.886 176.094 0.057 0.000 1.016 2 V CA -0.813 61.532 62.300 0.076 0.000 0.832 2 V CB 1.857 33.727 31.823 0.079 0.000 0.999 2 V HN 0.418 nan 8.190 nan 0.000 0.439 3 V N 4.599 124.536 119.914 0.038 0.000 2.814 3 V HA -0.017 4.103 4.120 -0.000 0.000 0.307 3 V C 1.271 177.315 176.094 -0.083 0.000 1.089 3 V CA 0.612 62.819 62.300 -0.155 0.000 1.212 3 V CB 0.496 31.989 31.823 -0.550 0.000 0.912 3 V HN 0.999 nan 8.190 nan 0.000 0.497 4 E N 1.153 121.281 120.200 -0.119 0.000 2.476 4 E HA 0.070 4.420 4.350 -0.000 0.000 0.199 4 E C 0.424 176.987 176.600 -0.062 0.000 1.021 4 E CA -0.185 56.185 56.400 -0.051 0.000 0.907 4 E CB 0.259 29.932 29.700 -0.044 0.000 0.974 4 E HN 0.835 nan 8.360 nan 0.000 0.489 5 H N 1.410 120.319 119.070 -0.269 0.000 3.034 5 H HA -0.026 4.530 4.556 0.000 0.000 0.324 5 H C -1.678 173.619 175.328 -0.051 0.000 1.015 5 H CA -1.135 54.790 56.048 -0.205 0.000 1.429 5 H CB 1.087 30.615 29.762 -0.390 0.000 1.429 5 H HN -0.089 nan 8.280 nan 0.000 0.585 6 P HA -0.145 nan 4.420 nan 0.000 0.220 6 P C 0.901 178.337 177.300 0.226 0.000 1.148 6 P CA 0.941 64.091 63.100 0.083 0.000 0.803 6 P CB 0.385 32.078 31.700 -0.010 0.000 0.782 7 E N -1.381 119.098 120.200 0.464 0.000 2.152 7 E HA -0.066 4.284 4.350 -0.000 0.000 0.192 7 E C 1.759 178.415 176.600 0.094 0.000 0.983 7 E CA 0.816 57.408 56.400 0.319 0.000 0.818 7 E CB -0.735 29.081 29.700 0.194 0.000 0.758 7 E HN 0.297 nan 8.360 nan 0.000 0.467 8 F N 0.692 120.517 119.950 -0.208 0.000 2.186 8 F HA -0.128 4.399 4.527 -0.000 0.000 0.299 8 F C 2.186 177.780 175.800 -0.344 0.000 1.090 8 F CA 0.588 58.283 58.000 -0.507 0.000 1.307 8 F CB -0.276 38.288 39.000 -0.725 0.000 1.019 8 F HN 0.045 nan 8.300 nan 0.000 0.489 9 L N 0.026 121.296 121.223 0.079 0.000 2.275 9 L HA -0.155 4.185 4.340 -0.000 0.000 0.215 9 L C 1.957 178.926 176.870 0.164 0.000 1.119 9 L CA 1.737 56.676 54.840 0.164 0.000 0.790 9 L CB -0.911 41.238 42.059 0.150 0.000 0.919 9 L HN 0.190 nan 8.230 nan 0.000 0.443 10 K N -0.844 119.650 120.400 0.157 0.000 2.356 10 K HA 0.165 4.485 4.320 -0.000 0.000 0.195 10 K C 0.836 177.560 176.600 0.207 0.000 1.037 10 K CA 0.072 56.467 56.287 0.180 0.000 1.014 10 K CB 0.416 33.041 32.500 0.208 0.000 0.815 10 K HN 0.164 nan 8.250 nan 0.000 0.507 11 A N 0.820 123.752 122.820 0.187 0.000 2.477 11 A HA 0.408 4.728 4.320 -0.000 0.000 0.246 11 A C 1.035 178.712 177.584 0.155 0.000 1.078 11 A CA 0.631 52.798 52.037 0.218 0.000 0.770 11 A CB -0.301 18.689 19.000 -0.015 0.000 1.011 11 A HN 0.479 nan 8.150 nan 0.000 0.494 12 G N 1.510 110.429 108.800 0.199 0.000 2.203 12 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.263 12 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.263 12 G C 0.851 175.939 174.900 0.313 0.000 1.012 12 G CA 0.819 46.102 45.100 0.305 0.000 0.749 12 G HN 0.790 nan 8.290 nan 0.000 0.512 13 K N 0.139 120.662 120.400 0.206 0.000 2.366 13 K HA 0.073 4.393 4.320 -0.000 0.000 0.198 13 K C 1.100 177.775 176.600 0.125 0.000 1.044 13 K CA 1.505 57.888 56.287 0.161 0.000 0.973 13 K CB 0.131 32.708 32.500 0.129 0.000 0.767 13 K HN 0.898 nan 8.250 nan 0.000 0.475 14 E N -0.614 119.656 120.200 0.117 0.000 2.401 14 E HA 0.289 4.639 4.350 -0.000 0.000 0.280 14 E C -3.035 173.596 176.600 0.052 0.000 1.039 14 E CA -2.139 54.302 56.400 0.067 0.000 0.814 14 E CB 1.064 30.790 29.700 0.044 0.000 1.275 14 E HN -0.282 nan 8.360 nan 0.000 0.448 15 P HA 0.312 nan 4.420 nan 0.000 0.264 15 P C -0.083 177.210 177.300 -0.013 0.000 1.183 15 P CA 1.061 64.158 63.100 -0.005 0.000 0.763 15 P CB 0.680 32.368 31.700 -0.019 0.000 0.807 16 G N 1.480 110.261 108.800 -0.032 0.000 2.350 16 G HA2 0.241 4.201 3.960 -0.000 0.000 0.282 16 G HA3 0.241 4.201 3.960 -0.000 0.000 0.282 16 G C -2.328 172.514 174.900 -0.098 0.000 1.314 16 G CA -0.737 44.328 45.100 -0.058 0.000 0.915 16 G HN 0.614 nan 8.290 nan 0.000 0.499 17 L N 1.087 122.245 121.223 -0.107 0.000 2.372 17 L HA 0.646 4.986 4.340 -0.000 0.000 0.274 17 L C -0.647 176.158 176.870 -0.108 0.000 0.988 17 L CA -0.423 54.313 54.840 -0.173 0.000 0.833 17 L CB 1.201 43.120 42.059 -0.234 0.000 1.236 17 L HN 0.793 nan 8.230 nan 0.000 0.410 18 Q N 5.763 125.418 119.800 -0.241 0.000 2.333 18 Q HA 0.659 4.999 4.340 -0.000 0.000 0.267 18 Q C -1.084 174.480 176.000 -0.726 0.000 1.012 18 Q CA -0.524 54.983 55.803 -0.494 0.000 0.824 18 Q CB 3.236 31.573 28.738 -0.669 0.000 1.290 18 Q HN 0.559 nan 8.270 nan 0.000 0.449 19 I N 1.671 121.739 120.570 -0.838 0.000 2.478 19 I HA 0.453 4.623 4.170 -0.000 0.000 0.287 19 I C -0.902 174.982 176.117 -0.389 0.000 1.042 19 I CA -0.732 60.238 61.300 -0.550 0.000 1.067 19 I CB 1.410 38.974 38.000 -0.726 0.000 1.233 19 I HN 0.447 nan 8.210 nan 0.000 0.431 20 W N 4.849 126.223 121.300 0.124 0.000 2.689 20 W HA 0.564 5.224 4.660 -0.000 0.000 0.340 20 W C -0.088 176.533 176.519 0.169 0.000 1.060 20 W CA -0.744 56.665 57.345 0.106 0.000 1.218 20 W CB 2.379 31.840 29.460 0.001 0.000 1.410 20 W HN 0.404 nan 8.180 nan 0.000 0.528 21 R N 1.017 121.673 120.500 0.260 0.000 2.589 21 R HA 0.535 4.875 4.340 -0.000 0.000 0.293 21 R C -1.050 175.260 176.300 0.017 0.000 0.963 21 R CA -0.528 55.545 56.100 -0.046 0.000 0.905 21 R CB 1.771 31.899 30.300 -0.285 0.000 1.144 21 R HN 0.274 nan 8.270 nan 0.000 0.459 22 V N 3.917 123.828 119.914 -0.005 0.000 2.439 22 V HA 0.126 4.245 4.120 -0.000 0.000 0.271 22 V C -0.149 175.938 176.094 -0.013 0.000 1.040 22 V CA 0.355 62.700 62.300 0.074 0.000 1.002 22 V CB 0.951 32.849 31.823 0.124 0.000 1.000 22 V HN 0.803 nan 8.190 nan 0.000 0.477 23 E N 4.459 124.673 120.200 0.023 0.000 2.331 23 E HA 0.351 4.701 4.350 -0.000 0.000 0.243 23 E C -0.576 176.012 176.600 -0.019 0.000 0.925 23 E CA -0.720 55.668 56.400 -0.020 0.000 0.760 23 E CB 0.920 30.624 29.700 0.007 0.000 1.254 23 E HN 0.593 nan 8.360 nan 0.000 0.419 24 K N 2.516 122.836 120.400 -0.133 0.000 3.730 24 K HA -0.247 4.073 4.320 -0.000 0.000 0.276 24 K C -0.639 175.948 176.600 -0.021 0.000 0.904 24 K CA 0.705 56.861 56.287 -0.218 0.000 0.741 24 K CB -1.521 30.930 32.500 -0.083 0.000 1.542 24 K HN 0.789 nan 8.250 nan 0.000 0.446 25 F N -3.008 116.959 119.950 0.029 0.000 2.926 25 F HA -0.277 4.250 4.527 -0.000 0.000 0.288 25 F C 0.505 176.436 175.800 0.218 0.000 0.756 25 F CA 0.875 58.913 58.000 0.063 0.000 1.292 25 F CB -0.867 38.135 39.000 0.003 0.000 1.482 25 F HN 0.499 nan 8.300 nan 0.000 0.400 26 D N 0.278 120.903 120.400 0.375 0.000 2.547 26 D HA 0.524 5.164 4.640 -0.000 0.000 0.231 26 D C -0.949 175.433 176.300 0.138 0.000 1.099 26 D CA -0.430 53.762 54.000 0.320 0.000 0.901 26 D CB 1.602 42.531 40.800 0.215 0.000 1.478 26 D HN 0.055 nan 8.370 nan 0.000 0.471 27 L N 2.606 123.708 121.223 -0.201 0.000 2.270 27 L HA 0.411 4.751 4.340 -0.000 0.000 0.286 27 L C -0.962 175.895 176.870 -0.022 0.000 1.059 27 L CA -0.627 53.954 54.840 -0.430 0.000 0.839 27 L CB 0.885 42.287 42.059 -1.095 0.000 1.221 27 L HN 0.205 nan 8.230 nan 0.000 0.431 28 V N 6.221 126.211 119.914 0.126 0.000 2.409 28 V HA 0.362 4.482 4.120 -0.000 0.000 0.291 28 V C -1.983 174.294 176.094 0.304 0.000 1.020 28 V CA -1.788 60.640 62.300 0.213 0.000 0.848 28 V CB 1.727 33.632 31.823 0.136 0.000 0.990 28 V HN 0.583 nan 8.190 nan 0.000 0.430 29 P HA 0.059 nan 4.420 nan 0.000 0.266 29 P C -0.417 176.964 177.300 0.135 0.000 1.195 29 P CA 0.216 63.434 63.100 0.195 0.000 0.768 29 P CB 0.816 32.605 31.700 0.149 0.000 0.838 30 V N 5.965 125.945 119.914 0.110 0.000 2.465 30 V HA 0.189 4.308 4.120 -0.000 0.000 0.279 30 V C -1.868 174.347 176.094 0.202 0.000 1.045 30 V CA -1.801 60.609 62.300 0.184 0.000 0.938 30 V CB 0.521 32.470 31.823 0.210 0.000 0.986 30 V HN 0.518 nan 8.190 nan 0.000 0.467 31 P HA 0.021 nan 4.420 nan 0.000 0.261 31 P C 1.168 178.457 177.300 -0.019 0.000 1.183 31 P CA 0.285 63.414 63.100 0.048 0.000 0.761 31 P CB 0.381 32.103 31.700 0.036 0.000 0.785 32 T N -0.802 113.610 114.554 -0.237 0.000 2.897 32 T HA -0.220 4.130 4.350 -0.000 0.000 0.271 32 T C 1.543 175.928 174.700 -0.525 0.000 1.084 32 T CA 1.439 63.086 62.100 -0.755 0.000 1.123 32 T CB -1.362 67.123 68.868 -0.638 0.000 0.865 32 T HN 0.586 nan 8.240 nan 0.000 0.496 33 C N -0.048 119.110 119.300 -0.235 0.000 2.456 33 C HA 0.374 4.834 4.460 -0.000 0.000 0.279 33 C C 2.021 176.956 174.990 -0.092 0.000 1.427 33 C CA -0.481 58.446 59.018 -0.152 0.000 1.778 33 C CB -1.713 25.968 27.740 -0.099 0.000 1.842 33 C HN 0.340 nan 8.230 nan 0.000 0.531 34 L N -0.921 120.280 121.223 -0.038 0.000 2.607 34 L HA 0.377 4.717 4.340 -0.000 0.000 0.228 34 L C 0.378 177.255 176.870 0.011 0.000 1.123 34 L CA -0.441 54.392 54.840 -0.012 0.000 0.890 34 L CB -1.320 40.752 42.059 0.021 0.000 1.103 34 L HN 0.282 nan 8.230 nan 0.000 0.468 35 Y N 0.752 120.954 120.300 -0.164 0.000 2.810 35 Y HA 0.331 4.881 4.550 0.001 0.000 0.332 35 Y C 1.749 177.523 175.900 -0.211 0.000 1.243 35 Y CA 0.662 58.659 58.100 -0.171 0.000 1.537 35 Y CB -0.237 38.177 38.460 -0.078 0.000 1.265 35 Y HN 0.316 nan 8.280 nan 0.000 0.572 36 G N 2.325 110.879 108.800 -0.411 0.000 2.232 36 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.226 36 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.226 36 G C -0.314 174.115 174.900 -0.785 0.000 0.996 36 G CA -0.111 44.553 45.100 -0.726 0.000 0.626 36 G HN 0.531 nan 8.290 nan 0.000 0.509 37 D N 0.866 120.855 120.400 -0.684 0.000 2.428 37 D HA 0.568 5.208 4.640 -0.000 0.000 0.221 37 D C -0.393 175.504 176.300 -0.671 0.000 1.123 37 D CA 0.038 53.726 54.000 -0.521 0.000 0.869 37 D CB 0.218 40.811 40.800 -0.345 0.000 1.032 37 D HN 0.194 nan 8.370 nan 0.000 0.506 38 F N 1.505 121.187 119.950 -0.448 0.000 2.411 38 F HA 0.349 4.877 4.527 0.001 0.000 0.352 38 F C 0.549 176.290 175.800 -0.099 0.000 1.123 38 F CA -1.082 56.613 58.000 -0.510 0.000 1.044 38 F CB 0.932 39.279 39.000 -1.089 0.000 1.135 38 F HN 0.151 nan 8.300 nan 0.000 0.461 39 F N 1.832 122.028 119.950 0.410 0.000 2.541 39 F HA 0.051 4.578 4.527 -0.001 0.000 0.378 39 F C 1.803 177.890 175.800 0.478 0.000 1.068 39 F CA -0.092 58.142 58.000 0.391 0.000 1.199 39 F CB 0.959 40.167 39.000 0.346 0.000 1.091 39 F HN 0.569 nan 8.300 nan 0.000 0.555 40 T N -0.950 113.903 114.554 0.498 0.000 3.160 40 T HA 0.008 4.358 4.350 -0.000 0.000 0.257 40 T C 1.733 176.572 174.700 0.231 0.000 1.147 40 T CA 0.636 62.937 62.100 0.336 0.000 1.064 40 T CB -0.166 68.780 68.868 0.130 0.000 0.949 40 T HN 0.698 nan 8.240 nan 0.000 0.526 41 G N 0.111 109.080 108.800 0.280 0.000 3.042 41 G HA2 0.287 4.247 3.960 -0.000 0.000 0.212 41 G HA3 0.287 4.247 3.960 -0.000 0.000 0.212 41 G C -0.270 174.717 174.900 0.144 0.000 1.166 41 G CA -0.312 44.882 45.100 0.156 0.000 0.767 41 G HN 0.404 nan 8.290 nan 0.000 0.546 42 D N -0.801 119.771 120.400 0.286 0.000 2.585 42 D HA 0.726 5.366 4.640 -0.000 0.000 0.254 42 D C -0.454 176.050 176.300 0.341 0.000 1.067 42 D CA -0.276 53.865 54.000 0.235 0.000 1.090 42 D CB 1.982 42.906 40.800 0.207 0.000 1.408 42 D HN 0.089 nan 8.370 nan 0.000 0.554 43 A N 0.211 123.159 122.820 0.214 0.000 2.435 43 A HA 0.727 5.047 4.320 -0.000 0.000 0.304 43 A C -1.732 176.051 177.584 0.332 0.000 1.064 43 A CA -0.493 51.750 52.037 0.344 0.000 0.727 43 A CB 0.972 20.081 19.000 0.183 0.000 1.284 43 A HN 0.438 nan 8.150 nan 0.000 0.415 44 Y N -0.263 120.339 120.300 0.503 0.000 2.576 44 Y HA 0.597 5.147 4.550 -0.000 0.000 0.346 44 Y C -0.248 175.952 175.900 0.499 0.000 1.018 44 Y CA -1.004 57.402 58.100 0.510 0.000 1.050 44 Y CB 2.412 41.246 38.460 0.623 0.000 1.280 44 Y HN 0.422 nan 8.280 nan 0.000 0.474 45 V N 3.953 124.250 119.914 0.640 0.000 2.444 45 V HA 0.475 4.595 4.120 -0.000 0.000 0.294 45 V C -0.835 175.646 176.094 0.646 0.000 1.022 45 V CA -0.640 62.009 62.300 0.582 0.000 0.850 45 V CB 1.272 33.343 31.823 0.413 0.000 0.992 45 V HN 0.476 nan 8.190 nan 0.000 0.426 46 I N 5.801 126.737 120.570 0.610 0.000 2.433 46 I HA 0.525 4.695 4.170 -0.000 0.000 0.292 46 I C -0.609 175.790 176.117 0.470 0.000 1.001 46 I CA -0.489 61.106 61.300 0.491 0.000 1.119 46 I CB 1.789 40.123 38.000 0.557 0.000 1.289 46 I HN 0.472 nan 8.210 nan 0.000 0.438 47 L N 6.730 128.153 121.223 0.334 0.000 2.325 47 L HA 0.645 4.985 4.340 -0.000 0.000 0.281 47 L C -0.709 176.221 176.870 0.100 0.000 1.004 47 L CA -0.599 54.421 54.840 0.301 0.000 0.823 47 L CB 1.012 43.323 42.059 0.420 0.000 1.236 47 L HN 0.463 nan 8.230 nan 0.000 0.415 48 K N 3.022 123.475 120.400 0.090 0.000 2.367 48 K HA 0.601 4.921 4.320 -0.000 0.000 0.263 48 K C -1.194 175.441 176.600 0.059 0.000 1.000 48 K CA -0.164 56.057 56.287 -0.109 0.000 0.891 48 K CB 1.042 33.279 32.500 -0.437 0.000 1.117 48 K HN 0.698 nan 8.250 nan 0.000 0.443 49 T N 3.519 118.097 114.554 0.040 0.000 2.772 49 T HA 0.465 4.815 4.350 -0.000 0.000 0.288 49 T C -0.774 173.908 174.700 -0.030 0.000 0.994 49 T CA -0.677 61.463 62.100 0.066 0.000 0.951 49 T CB 1.054 70.014 68.868 0.153 0.000 0.933 49 T HN 0.245 nan 8.240 nan 0.000 0.447 50 V N 3.169 123.041 119.914 -0.070 0.000 2.628 50 V HA 0.456 4.576 4.120 -0.000 0.000 0.306 50 V C -0.101 175.942 176.094 -0.086 0.000 1.045 50 V CA -1.014 61.251 62.300 -0.058 0.000 0.905 50 V CB 2.122 33.931 31.823 -0.023 0.000 0.997 50 V HN 0.777 nan 8.190 nan 0.000 0.436 51 Q N 3.195 122.960 119.800 -0.058 0.000 2.288 51 Q HA 0.475 4.815 4.340 -0.000 0.000 0.258 51 Q C -1.105 174.867 176.000 -0.047 0.000 0.957 51 Q CA 0.235 56.005 55.803 -0.056 0.000 0.919 51 Q CB 0.883 29.600 28.738 -0.035 0.000 1.185 51 Q HN 0.641 nan 8.270 nan 0.000 0.408 52 L N 4.645 125.836 121.223 -0.054 0.000 2.379 52 L HA 0.428 4.768 4.340 -0.000 0.000 0.269 52 L C 1.265 178.120 176.870 -0.025 0.000 1.084 52 L CA -0.625 54.192 54.840 -0.038 0.000 0.802 52 L CB 1.134 43.167 42.059 -0.044 0.000 1.175 52 L HN 0.823 nan 8.230 nan 0.000 0.448 53 R N 0.351 120.842 120.500 -0.016 0.000 2.236 53 R HA -0.079 4.261 4.340 -0.000 0.000 0.208 53 R C 1.106 177.401 176.300 -0.009 0.000 1.036 53 R CA 0.921 57.015 56.100 -0.010 0.000 1.001 53 R CB -0.518 29.778 30.300 -0.006 0.000 0.896 53 R HN 0.684 nan 8.270 nan 0.000 0.464 54 N N 0.905 119.599 118.700 -0.010 0.000 2.521 54 N HA 0.018 4.758 4.740 -0.000 0.000 0.188 54 N C 1.105 176.610 175.510 -0.008 0.000 1.146 54 N CA 0.847 53.893 53.050 -0.007 0.000 0.893 54 N CB 0.326 38.809 38.487 -0.006 0.000 0.975 54 N HN 0.446 nan 8.380 nan 0.000 0.451 55 G N -1.098 107.695 108.800 -0.012 0.000 2.199 55 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.254 55 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.254 55 G C 0.007 174.898 174.900 -0.016 0.000 0.982 55 G CA 0.216 45.310 45.100 -0.011 0.000 0.632 55 G HN 0.621 nan 8.290 nan 0.000 0.529 56 N N -0.162 118.524 118.700 -0.024 0.000 2.458 56 N HA 0.700 5.440 4.740 -0.000 0.000 0.271 56 N C 0.046 175.504 175.510 -0.087 0.000 1.210 56 N CA -0.452 52.575 53.050 -0.037 0.000 0.978 56 N CB 0.769 39.241 38.487 -0.025 0.000 1.206 56 N HN 0.236 nan 8.380 nan 0.000 0.536 57 L N 1.273 122.405 121.223 -0.151 0.000 2.307 57 L HA 0.380 4.720 4.340 -0.000 0.000 0.284 57 L C 0.570 177.115 176.870 -0.542 0.000 1.023 57 L CA -0.577 54.064 54.840 -0.331 0.000 0.810 57 L CB 1.597 43.427 42.059 -0.382 0.000 1.231 57 L HN 0.433 nan 8.230 nan 0.000 0.423 58 Q N 2.830 122.368 119.800 -0.436 0.000 2.230 58 Q HA 0.392 4.732 4.340 -0.000 0.000 0.248 58 Q C -1.838 173.909 176.000 -0.421 0.000 0.915 58 Q CA -0.452 55.152 55.803 -0.332 0.000 0.900 58 Q CB 1.328 30.001 28.738 -0.108 0.000 1.229 58 Q HN 0.552 nan 8.270 nan 0.000 0.439 59 Y N 1.543 121.890 120.300 0.080 0.000 2.425 59 Y HA 0.332 4.882 4.550 -0.000 0.000 0.344 59 Y C -1.121 174.861 175.900 0.136 0.000 0.969 59 Y CA -0.980 57.178 58.100 0.097 0.000 1.052 59 Y CB 2.385 40.897 38.460 0.085 0.000 1.215 59 Y HN 0.658 nan 8.280 nan 0.000 0.451 60 D N 3.335 123.947 120.400 0.355 0.000 2.696 60 D HA 0.451 5.090 4.640 -0.000 0.000 0.251 60 D C -1.255 175.246 176.300 0.336 0.000 1.188 60 D CA -0.317 53.898 54.000 0.358 0.000 0.876 60 D CB 1.743 42.801 40.800 0.431 0.000 1.334 60 D HN 0.296 nan 8.370 nan 0.000 0.540 61 L N 3.503 124.882 121.223 0.261 0.000 2.282 61 L HA 0.469 4.809 4.340 -0.000 0.000 0.288 61 L C -0.404 176.665 176.870 0.332 0.000 1.033 61 L CA -0.628 54.388 54.840 0.293 0.000 0.807 61 L CB 0.879 43.050 42.059 0.187 0.000 1.209 61 L HN 0.404 nan 8.230 nan 0.000 0.423 62 H N 3.650 123.022 119.070 0.503 0.000 2.689 62 H HA 0.276 4.832 4.556 -0.000 0.000 0.346 62 H C -1.377 174.206 175.328 0.425 0.000 1.037 62 H CA -0.626 55.678 56.048 0.426 0.000 1.234 62 H CB 1.745 31.714 29.762 0.346 0.000 1.572 62 H HN 0.513 nan 8.280 nan 0.000 0.524 63 Y N 0.163 120.634 120.300 0.286 0.000 2.331 63 Y HA 0.335 4.885 4.550 -0.000 0.000 0.338 63 Y C -0.803 175.212 175.900 0.192 0.000 0.976 63 Y CA -1.351 56.907 58.100 0.264 0.000 1.137 63 Y CB 1.033 39.610 38.460 0.196 0.000 1.172 63 Y HN 0.541 nan 8.280 nan 0.000 0.478 64 W N 7.259 128.607 121.300 0.079 0.000 2.376 64 W HA 0.659 5.319 4.660 0.000 0.000 0.312 64 W C -1.875 174.659 176.519 0.025 0.000 1.060 64 W CA -1.212 56.064 57.345 -0.115 0.000 1.221 64 W CB 1.146 30.461 29.460 -0.242 0.000 1.281 64 W HN 0.585 nan 8.180 nan 0.000 0.456 65 L N 7.693 128.478 121.223 -0.729 0.000 2.294 65 L HA 0.530 4.870 4.340 -0.000 0.000 0.283 65 L C 0.976 177.230 176.870 -1.027 0.000 1.015 65 L CA -1.045 53.434 54.840 -0.602 0.000 0.831 65 L CB 0.794 42.657 42.059 -0.327 0.000 1.217 65 L HN 0.623 nan 8.230 nan 0.000 0.420 66 G N 1.046 109.366 108.800 -0.800 0.000 2.544 66 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.242 66 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.242 66 G C 0.706 175.435 174.900 -0.286 0.000 1.247 66 G CA -0.243 44.525 45.100 -0.553 0.000 0.840 66 G HN 0.771 nan 8.290 nan 0.000 0.578 67 N N 0.165 118.735 118.700 -0.217 0.000 2.205 67 N HA -0.113 4.627 4.740 -0.000 0.000 0.186 67 N C 1.494 176.965 175.510 -0.066 0.000 1.015 67 N CA 1.529 54.501 53.050 -0.130 0.000 0.862 67 N CB 0.127 38.562 38.487 -0.087 0.000 0.986 67 N HN 0.558 nan 8.380 nan 0.000 0.429 68 E N -0.573 119.610 120.200 -0.030 0.000 2.569 68 E HA 0.168 4.518 4.350 -0.000 0.000 0.205 68 E C -0.340 176.262 176.600 0.003 0.000 1.006 68 E CA -0.333 56.067 56.400 -0.001 0.000 0.985 68 E CB -0.056 29.661 29.700 0.028 0.000 1.060 68 E HN 0.443 nan 8.360 nan 0.000 0.460 69 C N 0.458 119.749 119.300 -0.014 0.000 2.605 69 C HA 0.635 5.095 4.460 -0.000 0.000 0.404 69 C C 1.040 176.014 174.990 -0.027 0.000 1.284 69 C CA -1.111 57.901 59.018 -0.011 0.000 2.199 69 C CB 0.368 28.104 27.740 -0.006 0.000 2.647 69 C HN 0.361 nan 8.230 nan 0.000 0.604 70 S N 2.159 117.832 115.700 -0.045 0.000 2.603 70 S HA 0.165 4.635 4.470 -0.000 0.000 0.268 70 S C 0.841 175.406 174.600 -0.058 0.000 1.317 70 S CA -0.227 57.949 58.200 -0.041 0.000 1.012 70 S CB 0.874 64.032 63.200 -0.071 0.000 0.926 70 S HN 0.971 nan 8.310 nan 0.000 0.539 71 Q N 0.880 120.690 119.800 0.016 0.000 2.197 71 Q HA -0.231 4.109 4.340 -0.000 0.000 0.207 71 Q C 1.507 177.475 176.000 -0.052 0.000 0.984 71 Q CA 2.065 57.899 55.803 0.051 0.000 0.869 71 Q CB -0.273 28.592 28.738 0.211 0.000 0.906 71 Q HN 0.929 nan 8.270 nan 0.000 0.426 72 D N -0.724 119.474 120.400 -0.336 0.000 2.224 72 D HA -0.183 4.457 4.640 -0.000 0.000 0.205 72 D C 1.135 177.225 176.300 -0.350 0.000 0.965 72 D CA 0.989 54.659 54.000 -0.550 0.000 0.852 72 D CB -0.193 39.764 40.800 -1.406 0.000 0.947 72 D HN 0.440 nan 8.370 nan 0.000 0.494 73 E N 0.843 120.869 120.200 -0.291 0.000 2.051 73 E HA -0.104 4.246 4.350 -0.000 0.000 0.189 73 E C 2.429 178.997 176.600 -0.054 0.000 0.979 73 E CA 1.343 57.641 56.400 -0.170 0.000 0.803 73 E CB 0.040 29.659 29.700 -0.135 0.000 0.761 73 E HN 0.375 nan 8.360 nan 0.000 0.451 74 S N 0.525 116.204 115.700 -0.035 0.000 2.383 74 S HA -0.068 4.402 4.470 -0.000 0.000 0.227 74 S C 2.212 176.827 174.600 0.025 0.000 1.026 74 S CA 0.903 59.118 58.200 0.026 0.000 0.981 74 S CB -0.616 62.591 63.200 0.012 0.000 0.818 74 S HN 0.305 nan 8.310 nan 0.000 0.472 75 G N 1.440 110.231 108.800 -0.014 0.000 2.408 75 G HA2 0.124 4.084 3.960 -0.000 0.000 0.217 75 G HA3 0.124 4.084 3.960 -0.000 0.000 0.217 75 G C 1.609 176.451 174.900 -0.097 0.000 1.150 75 G CA 0.698 45.780 45.100 -0.031 0.000 0.776 75 G HN 0.744 nan 8.290 nan 0.000 0.542 76 A N 1.022 123.772 122.820 -0.116 0.000 1.929 76 A HA 0.433 4.753 4.320 -0.000 0.000 0.216 76 A C 2.771 180.209 177.584 -0.244 0.000 1.176 76 A CA 1.809 53.688 52.037 -0.265 0.000 0.628 76 A CB -0.635 18.247 19.000 -0.196 0.000 0.816 76 A HN 0.680 nan 8.150 nan 0.000 0.444 77 A N 0.084 122.905 122.820 0.002 0.000 1.940 77 A HA 0.128 4.447 4.320 -0.000 0.000 0.219 77 A C 2.459 179.979 177.584 -0.107 0.000 1.176 77 A CA 2.091 54.212 52.037 0.140 0.000 0.631 77 A CB -0.899 18.258 19.000 0.262 0.000 0.814 77 A HN 0.982 nan 8.150 nan 0.000 0.446 78 A N -0.062 122.580 122.820 -0.298 0.000 1.898 78 A HA -0.021 4.299 4.320 -0.000 0.000 0.216 78 A C 2.122 179.469 177.584 -0.395 0.000 1.181 78 A CA 1.418 53.056 52.037 -0.665 0.000 0.620 78 A CB -0.549 18.204 19.000 -0.411 0.000 0.819 78 A HN 0.496 nan 8.150 nan 0.000 0.442 79 I N -1.653 118.755 120.570 -0.270 0.000 2.202 79 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 79 I C 2.315 178.360 176.117 -0.120 0.000 1.091 79 I CA 1.405 62.575 61.300 -0.216 0.000 1.368 79 I CB -0.595 37.243 38.000 -0.269 0.000 1.058 79 I HN 0.333 nan 8.210 nan 0.000 0.410 80 F N 1.076 120.976 119.950 -0.082 0.000 2.147 80 F HA -0.298 4.229 4.527 0.000 0.000 0.301 80 F C 2.743 178.470 175.800 -0.123 0.000 1.084 80 F CA 1.520 59.482 58.000 -0.065 0.000 1.268 80 F CB -0.638 38.310 39.000 -0.087 0.000 1.009 80 F HN 0.076 nan 8.300 nan 0.000 0.486 81 T N -0.214 114.348 114.554 0.014 0.000 2.701 81 T HA -0.159 4.191 4.350 -0.000 0.000 0.263 81 T C 2.122 176.794 174.700 -0.047 0.000 1.040 81 T CA 1.380 63.449 62.100 -0.051 0.000 1.147 81 T CB -0.565 68.204 68.868 -0.165 0.000 0.865 81 T HN -0.003 nan 8.240 nan 0.000 0.426 82 V N 1.748 121.622 119.914 -0.066 0.000 2.278 82 V HA -0.292 3.828 4.120 -0.000 0.000 0.251 82 V C 2.611 178.721 176.094 0.026 0.000 1.062 82 V CA 1.884 64.167 62.300 -0.028 0.000 1.038 82 V CB -0.748 31.047 31.823 -0.045 0.000 0.646 82 V HN 0.552 nan 8.190 nan 0.000 0.447 83 Q N -1.103 118.743 119.800 0.077 0.000 2.084 83 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 83 Q C 2.266 178.386 176.000 0.199 0.000 0.978 83 Q CA 1.177 57.093 55.803 0.187 0.000 0.844 83 Q CB -0.244 28.688 28.738 0.323 0.000 0.898 83 Q HN 0.386 nan 8.270 nan 0.000 0.426 84 L N 1.210 122.420 121.223 -0.021 0.000 2.083 84 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 84 L C 1.947 178.767 176.870 -0.083 0.000 1.083 84 L CA 1.684 56.363 54.840 -0.269 0.000 0.752 84 L CB -0.996 40.786 42.059 -0.462 0.000 0.899 84 L HN 0.240 nan 8.230 nan 0.000 0.433 85 D N -0.288 120.094 120.400 -0.030 0.000 2.084 85 D HA -0.188 4.452 4.640 -0.000 0.000 0.194 85 D C 1.649 177.970 176.300 0.036 0.000 0.990 85 D CA 1.168 55.165 54.000 -0.005 0.000 0.826 85 D CB 0.176 40.978 40.800 0.004 0.000 0.971 85 D HN 0.238 nan 8.370 nan 0.000 0.453 86 D N -0.644 119.796 120.400 0.066 0.000 2.116 86 D HA -0.215 4.425 4.640 -0.000 0.000 0.193 86 D C 1.931 178.297 176.300 0.110 0.000 0.998 86 D CA 0.810 54.858 54.000 0.080 0.000 0.836 86 D CB -0.728 40.124 40.800 0.088 0.000 0.951 86 D HN 0.368 nan 8.370 nan 0.000 0.449 87 Y N 0.886 121.210 120.300 0.039 0.000 2.315 87 Y HA -0.087 4.463 4.550 -0.000 0.000 0.288 87 Y C 1.624 177.524 175.900 0.001 0.000 1.154 87 Y CA 1.051 59.184 58.100 0.055 0.000 1.229 87 Y CB -0.073 38.467 38.460 0.133 0.000 0.980 87 Y HN -0.069 nan 8.280 nan 0.000 0.540 88 L N 0.961 122.217 121.223 0.055 0.000 2.783 88 L HA 0.128 4.468 4.340 -0.000 0.000 0.236 88 L C -0.082 176.790 176.870 0.003 0.000 1.225 88 L CA 0.173 54.992 54.840 -0.035 0.000 1.026 88 L CB -0.872 41.088 42.059 -0.164 0.000 1.314 88 L HN 0.287 nan 8.230 nan 0.000 0.489 89 N N 0.118 118.811 118.700 -0.013 0.000 2.725 89 N HA -0.230 4.510 4.740 -0.000 0.000 0.249 89 N C 1.037 176.565 175.510 0.030 0.000 1.103 89 N CA 0.578 53.631 53.050 0.005 0.000 0.707 89 N CB -1.304 37.187 38.487 0.007 0.000 1.043 89 N HN 0.598 nan 8.380 nan 0.000 0.553 90 G N -0.746 108.075 108.800 0.034 0.000 2.168 90 G HA2 -0.422 3.538 3.960 -0.000 0.000 0.257 90 G HA3 -0.422 3.538 3.960 -0.000 0.000 0.257 90 G C 0.877 175.812 174.900 0.057 0.000 0.997 90 G CA 0.747 45.869 45.100 0.038 0.000 0.708 90 G HN 0.597 nan 8.290 nan 0.000 0.520 91 R N 0.019 120.573 120.500 0.091 0.000 2.276 91 R HA 0.402 4.742 4.340 -0.000 0.000 0.203 91 R C 1.739 178.146 176.300 0.179 0.000 1.017 91 R CA 0.692 56.879 56.100 0.146 0.000 1.010 91 R CB 0.136 30.574 30.300 0.231 0.000 0.900 91 R HN 0.589 nan 8.270 nan 0.000 0.469 92 A N 1.025 123.931 122.820 0.144 0.000 2.340 92 A HA 0.388 4.708 4.320 -0.000 0.000 0.268 92 A C -0.009 177.617 177.584 0.069 0.000 1.100 92 A CA -0.416 51.710 52.037 0.147 0.000 0.803 92 A CB 0.784 19.835 19.000 0.085 0.000 1.043 92 A HN -0.012 nan 8.150 nan 0.000 0.488 93 V N 2.602 122.547 119.914 0.052 0.000 2.427 93 V HA 0.276 4.396 4.120 -0.000 0.000 0.286 93 V C 0.132 176.042 176.094 -0.306 0.000 1.034 93 V CA -0.377 61.867 62.300 -0.093 0.000 0.893 93 V CB 1.024 32.806 31.823 -0.068 0.000 0.982 93 V HN 0.964 nan 8.190 nan 0.000 0.452 94 Q N 3.969 123.562 119.800 -0.346 0.000 2.241 94 Q HA 0.521 4.861 4.340 -0.000 0.000 0.254 94 Q C -1.003 174.715 176.000 -0.470 0.000 0.917 94 Q CA -0.502 55.143 55.803 -0.263 0.000 0.919 94 Q CB 1.525 30.249 28.738 -0.024 0.000 1.237 94 Q HN 0.772 nan 8.270 nan 0.000 0.434 95 H N 1.340 120.424 119.070 0.024 0.000 2.679 95 H HA 0.353 4.909 4.556 -0.000 0.000 0.360 95 H C -0.963 174.256 175.328 -0.182 0.000 1.105 95 H CA -0.755 55.266 56.048 -0.044 0.000 1.196 95 H CB 1.852 31.553 29.762 -0.102 0.000 1.636 95 H HN 0.431 nan 8.280 nan 0.000 0.531 96 R N 2.259 122.628 120.500 -0.219 0.000 2.229 96 R HA 0.135 4.475 4.340 -0.000 0.000 0.328 96 R C -0.796 175.274 176.300 -0.383 0.000 1.009 96 R CA -0.461 55.252 56.100 -0.645 0.000 0.864 96 R CB 0.615 30.651 30.300 -0.439 0.000 1.085 96 R HN 0.595 nan 8.270 nan 0.000 0.453 97 E N 4.442 124.366 120.200 -0.459 0.000 2.155 97 E HA 0.199 4.549 4.350 -0.000 0.000 0.264 97 E C -0.846 175.493 176.600 -0.437 0.000 0.886 97 E CA -0.674 55.507 56.400 -0.365 0.000 0.752 97 E CB 2.189 31.576 29.700 -0.522 0.000 1.133 97 E HN 0.277 nan 8.360 nan 0.000 0.414 98 V N 2.762 122.495 119.914 -0.302 0.000 2.472 98 V HA 0.127 4.247 4.120 -0.000 0.000 0.290 98 V C 0.667 176.624 176.094 -0.229 0.000 1.037 98 V CA -0.770 61.333 62.300 -0.328 0.000 0.908 98 V CB 1.580 33.309 31.823 -0.156 0.000 0.985 98 V HN 0.629 nan 8.190 nan 0.000 0.454 99 Q N 2.466 121.989 119.800 -0.461 0.000 2.304 99 Q HA 0.153 4.493 4.340 -0.000 0.000 0.315 99 Q C 1.290 177.305 176.000 0.025 0.000 1.075 99 Q CA 1.342 56.993 55.803 -0.253 0.000 0.988 99 Q CB 0.159 28.612 28.738 -0.475 0.000 1.146 99 Q HN 1.239 nan 8.270 nan 0.000 0.383 100 G N 3.491 112.357 108.800 0.109 0.000 2.184 100 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.264 100 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.264 100 G C 0.081 174.624 174.900 -0.596 0.000 0.975 100 G CA 0.357 45.355 45.100 -0.171 0.000 0.642 100 G HN 0.658 nan 8.290 nan 0.000 0.536 101 F N 1.135 121.111 119.950 0.043 0.000 2.811 101 F HA 0.408 4.935 4.527 -0.000 0.000 0.342 101 F C 0.685 176.490 175.800 0.009 0.000 1.203 101 F CA -0.725 57.281 58.000 0.009 0.000 1.173 101 F CB 0.554 39.534 39.000 -0.035 0.000 1.094 101 F HN 0.040 nan 8.300 nan 0.000 0.510 102 E N 0.764 121.055 120.200 0.152 0.000 2.425 102 E HA 0.227 4.577 4.350 -0.000 0.000 0.258 102 E C 0.603 177.269 176.600 0.111 0.000 1.151 102 E CA -0.077 56.403 56.400 0.133 0.000 0.958 102 E CB 0.411 30.271 29.700 0.268 0.000 0.968 102 E HN 0.217 nan 8.360 nan 0.000 0.451 103 S N 0.374 116.129 115.700 0.092 0.000 2.617 103 S HA 0.460 4.930 4.470 -0.000 0.000 0.269 103 S C 1.009 175.642 174.600 0.055 0.000 1.292 103 S CA -0.332 57.911 58.200 0.073 0.000 1.010 103 S CB 1.555 64.796 63.200 0.068 0.000 0.944 103 S HN 0.579 nan 8.310 nan 0.000 0.536 104 A N 1.993 124.827 122.820 0.023 0.000 1.933 104 A HA -0.018 4.302 4.320 -0.000 0.000 0.218 104 A C 2.214 179.756 177.584 -0.069 0.000 1.175 104 A CA 2.134 54.165 52.037 -0.010 0.000 0.628 104 A CB -1.936 17.062 19.000 -0.003 0.000 0.814 104 A HN 0.908 nan 8.150 nan 0.000 0.444 105 T N -0.691 113.809 114.554 -0.090 0.000 2.622 105 T HA -0.180 4.170 4.350 -0.000 0.000 0.266 105 T C 1.645 175.997 174.700 -0.580 0.000 1.047 105 T CA 1.677 63.647 62.100 -0.217 0.000 1.159 105 T CB -0.496 68.297 68.868 -0.125 0.000 0.863 105 T HN 0.473 nan 8.240 nan 0.000 0.422 106 F N 1.759 121.284 119.950 -0.707 0.000 2.095 106 F HA -0.073 4.454 4.527 0.000 0.000 0.298 106 F C 2.009 177.543 175.800 -0.444 0.000 1.104 106 F CA 1.166 58.603 58.000 -0.938 0.000 1.232 106 F CB -0.548 38.137 39.000 -0.525 0.000 0.987 106 F HN 0.039 nan 8.300 nan 0.000 0.475 107 L N -0.168 120.996 121.223 -0.099 0.000 2.187 107 L HA -0.196 4.144 4.340 -0.000 0.000 0.213 107 L C 2.612 179.439 176.870 -0.071 0.000 1.100 107 L CA 1.269 56.090 54.840 -0.032 0.000 0.765 107 L CB -1.389 40.677 42.059 0.011 0.000 0.904 107 L HN 0.367 nan 8.230 nan 0.000 0.437 108 G N -1.783 106.900 108.800 -0.194 0.000 2.650 108 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.214 108 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.214 108 G C 1.110 175.942 174.900 -0.114 0.000 1.136 108 G CA -0.067 44.953 45.100 -0.134 0.000 0.789 108 G HN 0.249 nan 8.290 nan 0.000 0.536 109 Y N 0.200 120.327 120.300 -0.289 0.000 2.403 109 Y HA 0.126 4.676 4.550 0.000 0.000 0.291 109 Y C 0.538 176.058 175.900 -0.634 0.000 1.143 109 Y CA -0.745 57.023 58.100 -0.552 0.000 1.257 109 Y CB -0.552 37.352 38.460 -0.927 0.000 0.984 109 Y HN 0.124 nan 8.280 nan 0.000 0.550 110 F N 0.260 120.157 119.950 -0.089 0.000 2.308 110 F HA 0.331 4.858 4.527 -0.000 0.000 0.370 110 F C 1.140 176.890 175.800 -0.084 0.000 1.100 110 F CA -0.998 56.942 58.000 -0.099 0.000 1.108 110 F CB 0.870 39.780 39.000 -0.150 0.000 1.293 110 F HN -0.240 nan 8.300 nan 0.000 0.478 111 K N 0.552 120.978 120.400 0.044 0.000 2.209 111 K HA -0.120 4.200 4.320 -0.000 0.000 0.204 111 K C 1.637 178.242 176.600 0.009 0.000 1.048 111 K CA 1.486 57.779 56.287 0.010 0.000 0.940 111 K CB 0.022 32.514 32.500 -0.014 0.000 0.729 111 K HN 0.558 nan 8.250 nan 0.000 0.451 112 S N -0.206 115.505 115.700 0.019 0.000 2.583 112 S HA 0.264 4.734 4.470 -0.000 0.000 0.239 112 S C 0.362 174.946 174.600 -0.028 0.000 0.966 112 S CA -0.152 58.042 58.200 -0.011 0.000 0.973 112 S CB 0.241 63.428 63.200 -0.021 0.000 0.794 112 S HN 0.351 nan 8.310 nan 0.000 0.463 113 G N 1.562 110.355 108.800 -0.013 0.000 2.977 113 G HA2 -0.173 3.786 3.960 -0.000 0.000 0.686 113 G HA3 -0.173 3.786 3.960 -0.000 0.000 0.686 113 G C -0.491 174.327 174.900 -0.137 0.000 1.088 113 G CA -0.311 44.751 45.100 -0.064 0.000 0.845 113 G HN 0.849 nan 8.290 nan 0.000 0.565 114 L N 1.401 122.481 121.223 -0.238 0.000 2.467 114 L HA 0.662 5.002 4.340 -0.000 0.000 0.270 114 L C 0.637 177.289 176.870 -0.363 0.000 1.205 114 L CA -0.192 54.386 54.840 -0.436 0.000 0.828 114 L CB 0.551 42.268 42.059 -0.569 0.000 1.101 114 L HN 0.720 nan 8.230 nan 0.000 0.479 115 K N 3.422 123.626 120.400 -0.327 0.000 2.422 115 K HA 0.348 4.668 4.320 -0.000 0.000 0.251 115 K C -1.800 174.753 176.600 -0.079 0.000 0.933 115 K CA -0.663 55.465 56.287 -0.266 0.000 0.798 115 K CB 1.583 33.963 32.500 -0.199 0.000 1.238 115 K HN 0.566 nan 8.250 nan 0.000 0.428 116 Y N 2.680 122.946 120.300 -0.056 0.000 2.323 116 Y HA 0.277 4.827 4.550 -0.000 0.000 0.331 116 Y C 0.203 176.086 175.900 -0.028 0.000 1.092 116 Y CA -0.895 57.210 58.100 0.007 0.000 1.150 116 Y CB 1.643 40.149 38.460 0.076 0.000 1.200 116 Y HN 0.387 nan 8.280 nan 0.000 0.472 117 K N 2.660 123.135 120.400 0.125 0.000 2.468 117 K HA 0.445 4.765 4.320 -0.000 0.000 0.252 117 K C -1.378 175.302 176.600 0.133 0.000 0.932 117 K CA -1.226 55.073 56.287 0.020 0.000 0.794 117 K CB 1.901 34.273 32.500 -0.213 0.000 1.241 117 K HN 0.330 nan 8.250 nan 0.000 0.428 118 K N 1.617 122.119 120.400 0.170 0.000 2.355 118 K HA 0.400 4.720 4.320 -0.000 0.000 0.270 118 K C 0.622 177.447 176.600 0.375 0.000 1.003 118 K CA 0.883 57.306 56.287 0.228 0.000 0.957 118 K CB 0.943 33.534 32.500 0.152 0.000 0.939 118 K HN 1.021 nan 8.250 nan 0.000 0.482 119 G N -0.313 108.694 108.800 0.344 0.000 2.342 119 G HA2 0.285 4.245 3.960 -0.000 0.000 0.220 119 G HA3 0.285 4.245 3.960 -0.000 0.000 0.220 119 G C -0.258 174.709 174.900 0.111 0.000 1.243 119 G CA -0.040 45.216 45.100 0.260 0.000 1.083 119 G HN 1.035 nan 8.290 nan 0.000 0.500 120 G N -2.672 105.867 108.800 -0.436 0.000 2.369 120 G HA2 0.530 4.490 3.960 -0.000 0.000 0.295 120 G HA3 0.530 4.490 3.960 -0.000 0.000 0.295 120 G C -0.633 174.007 174.900 -0.433 0.000 1.298 120 G CA 0.568 45.282 45.100 -0.643 0.000 0.940 120 G HN 2.091 nan 8.290 nan 0.000 0.536 121 V N 0.686 120.411 119.914 -0.316 0.000 2.649 121 V HA 0.660 4.780 4.120 -0.000 0.000 0.292 121 V C 1.215 177.224 176.094 -0.142 0.000 1.055 121 V CA 0.602 62.782 62.300 -0.200 0.000 1.023 121 V CB 0.924 32.653 31.823 -0.156 0.000 0.992 121 V HN 2.225 nan 8.190 nan 0.000 0.480 122 A N 4.823 127.577 122.820 -0.111 0.000 2.406 122 A HA 0.468 4.788 4.320 -0.000 0.000 0.243 122 A C 0.702 178.218 177.584 -0.114 0.000 1.082 122 A CA 0.566 52.550 52.037 -0.088 0.000 0.786 122 A CB 0.273 19.238 19.000 -0.058 0.000 1.029 122 A HN 1.245 nan 8.150 nan 0.000 0.495 123 S N -0.189 115.445 115.700 -0.110 0.000 2.569 123 S HA 0.290 4.760 4.470 -0.000 0.000 0.274 123 S C 1.334 175.814 174.600 -0.201 0.000 1.353 123 S CA 0.311 58.403 58.200 -0.179 0.000 1.023 123 S CB 0.428 63.567 63.200 -0.102 0.000 0.876 123 S HN 1.265 nan 8.310 nan 0.000 0.540 124 G N 2.071 110.632 108.800 -0.399 0.000 3.044 124 G HA2 0.218 4.178 3.960 -0.000 0.000 0.223 124 G HA3 0.218 4.178 3.960 -0.000 0.000 0.223 124 G C 0.341 175.220 174.900 -0.036 0.000 1.123 124 G CA -0.420 44.466 45.100 -0.357 0.000 0.765 124 G HN 0.602 nan 8.290 nan 0.000 0.546 125 F N 0.000 119.940 119.950 -0.016 0.000 2.286 125 F HA 0.000 4.527 4.527 0.000 0.000 0.279 125 F CA 0.000 58.069 58.000 0.115 0.000 1.383 125 F CB 0.000 39.039 39.000 0.065 0.000 1.145 125 F HN 0.000 nan 8.300 nan 0.000 0.574