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 1w2k_1_L DATA FIRST_RESID 1 DATA SEQUENCE ANAFLXXLRP GSLXRXcKXX QcSFXXARXI FKDAERTKLF WISYSDGDQc DATA SEQUENCE ASSPcQNGGS cKDQLQSYIc FcLPAFEGRN cETHKDDQLI cVNENGGcEQ DATA SEQUENCE YcSDHTGTKR ScRcHEGYSL LADGVScTPT VEYPCGKIPI LE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.619 177.584 0.058 0.000 1.274 1 A CA 0.000 52.087 52.037 0.084 0.000 0.836 1 A CB 0.000 19.047 19.000 0.079 0.000 0.831 2 N N 0.646 119.379 118.700 0.055 0.000 2.577 2 N HA 0.564 5.303 4.740 -0.001 0.000 0.275 2 N C 0.014 175.557 175.510 0.055 0.000 1.091 2 N CA 0.245 53.320 53.050 0.042 0.000 0.843 2 N CB 1.978 40.486 38.487 0.035 0.000 1.295 2 N HN 1.038 nan 8.380 nan 0.000 0.530 3 A N 1.328 124.180 122.820 0.053 0.000 2.275 3 A HA 0.463 4.782 4.320 -0.001 0.000 0.282 3 A C -0.214 177.441 177.584 0.118 0.000 1.275 3 A CA -0.397 51.693 52.037 0.087 0.000 0.842 3 A CB 0.146 19.192 19.000 0.077 0.000 1.280 3 A HN 0.534 nan 8.150 nan 0.000 0.508 4 F N 1.099 121.053 119.950 0.007 0.000 2.502 4 F HA 0.473 5.000 4.527 -0.001 0.000 0.371 4 F C 0.341 176.142 175.800 0.002 0.000 1.083 4 F CA -0.013 57.990 58.000 0.005 0.000 1.174 4 F CB -1.062 37.940 39.000 0.004 0.000 1.096 4 F HN 0.539 nan 8.300 nan 0.000 0.545 9 R N 1.247 121.702 120.500 -0.076 0.000 2.594 9 R HA 0.461 4.801 4.340 -0.001 0.000 0.272 9 R C -1.938 174.322 176.300 -0.066 0.000 1.074 9 R CA -1.341 54.719 56.100 -0.066 0.000 1.105 9 R CB -0.172 30.092 30.300 -0.061 0.000 1.008 9 R HN -0.068 nan 8.270 nan 0.000 0.472 10 P HA 0.059 nan 4.420 nan 0.000 0.273 10 P C -0.294 176.953 177.300 -0.088 0.000 1.250 10 P CA -0.333 62.723 63.100 -0.073 0.000 0.793 10 P CB 0.426 32.085 31.700 -0.069 0.000 1.011 11 G N -0.025 108.710 108.800 -0.108 0.000 2.441 11 G HA2 0.387 4.346 3.960 -0.001 0.000 0.243 11 G HA3 0.387 4.346 3.960 -0.001 0.000 0.243 11 G C -0.519 174.288 174.900 -0.154 0.000 1.281 11 G CA -0.006 45.010 45.100 -0.140 0.000 0.854 11 G HN 0.424 nan 8.290 nan 0.000 0.560 12 S N 2.160 117.764 115.700 -0.160 0.000 2.775 12 S HA 0.355 4.825 4.470 -0.001 0.000 0.277 12 S C -0.145 174.345 174.600 -0.184 0.000 1.156 12 S CA -0.811 57.297 58.200 -0.153 0.000 1.081 12 S CB 0.664 63.805 63.200 -0.098 0.000 1.054 12 S HN 0.718 nan 8.310 nan 0.000 0.482 22 c N 0.700 119.548 118.600 0.413 0.000 2.366 22 c HA 0.909 5.478 4.570 -0.001 0.000 0.345 22 c C 1.316 175.705 174.090 0.498 0.000 1.209 22 c CA -0.282 56.246 56.329 0.332 0.000 2.050 22 c CB 0.825 43.457 42.510 0.203 0.000 2.359 22 c HN 0.886 nan 8.230 nan 0.000 0.527 23 S N 2.497 118.395 115.700 0.330 0.000 2.598 23 S HA 0.532 5.001 4.470 -0.001 0.000 0.267 23 S C -0.174 174.467 174.600 0.068 0.000 1.189 23 S CA -0.303 58.083 58.200 0.309 0.000 1.010 23 S CB 0.099 63.391 63.200 0.153 0.000 1.084 23 S HN 0.953 nan 8.310 nan 0.000 0.541 31 F N 2.457 122.287 119.950 -0.201 0.000 2.367 31 F HA 0.049 4.575 4.527 -0.001 0.000 0.298 31 F C 1.762 177.499 175.800 -0.104 0.000 1.094 31 F CA 0.845 58.755 58.000 -0.150 0.000 1.409 31 F CB 0.037 38.945 39.000 -0.153 0.000 1.064 31 F HN -0.016 nan 8.300 nan 0.000 0.528 32 K N -0.643 119.785 120.400 0.046 0.000 9.188 32 K HA -0.321 3.998 4.320 -0.001 0.000 0.503 32 K C 0.258 176.879 176.600 0.036 0.000 0.367 32 K CA 1.878 58.173 56.287 0.014 0.000 1.958 32 K CB -1.938 30.562 32.500 0.001 0.000 0.698 32 K HN 0.441 nan 8.250 nan 0.000 1.029 33 D N 0.389 120.824 120.400 0.058 0.000 2.423 33 D HA 0.330 4.969 4.640 -0.001 0.000 0.238 33 D C 1.143 177.471 176.300 0.047 0.000 1.142 33 D CA 0.985 55.014 54.000 0.047 0.000 0.884 33 D CB 1.149 41.977 40.800 0.045 0.000 1.199 33 D HN 0.342 nan 8.370 nan 0.000 0.438 34 A N 3.129 125.980 122.820 0.052 0.000 1.874 34 A HA -0.104 4.215 4.320 -0.001 0.000 0.214 34 A C 1.921 179.552 177.584 0.078 0.000 1.189 34 A CA 1.315 53.401 52.037 0.082 0.000 0.615 34 A CB -0.753 18.300 19.000 0.089 0.000 0.830 34 A HN 0.682 nan 8.150 nan 0.000 0.443 35 E N 0.460 120.691 120.200 0.051 0.000 2.118 35 E HA -0.182 4.167 4.350 -0.001 0.000 0.195 35 E C 2.139 178.744 176.600 0.009 0.000 0.992 35 E CA 1.617 58.040 56.400 0.039 0.000 0.804 35 E CB -0.256 29.460 29.700 0.027 0.000 0.741 35 E HN 0.606 nan 8.360 nan 0.000 0.458 36 R N -0.861 119.626 120.500 -0.021 0.000 2.062 36 R HA -0.025 4.314 4.340 -0.001 0.000 0.231 36 R C 2.485 178.624 176.300 -0.268 0.000 1.136 36 R CA 1.756 57.782 56.100 -0.123 0.000 0.948 36 R CB -0.674 29.584 30.300 -0.069 0.000 0.845 36 R HN 0.162 nan 8.270 nan 0.000 0.430 37 T N 1.467 115.928 114.554 -0.155 0.000 2.759 37 T HA -0.147 4.202 4.350 -0.001 0.000 0.269 37 T C 1.625 176.374 174.700 0.082 0.000 1.042 37 T CA 1.383 63.403 62.100 -0.134 0.000 1.140 37 T CB -0.047 68.740 68.868 -0.136 0.000 0.864 37 T HN 0.288 nan 8.240 nan 0.000 0.455 38 K N 0.423 120.919 120.400 0.162 0.000 2.025 38 K HA 0.031 4.350 4.320 -0.001 0.000 0.207 38 K C 2.230 178.947 176.600 0.196 0.000 1.049 38 K CA 0.825 57.284 56.287 0.287 0.000 0.933 38 K CB -0.457 32.169 32.500 0.210 0.000 0.714 38 K HN 0.135 nan 8.250 nan 0.000 0.438 39 L N 1.069 122.334 121.223 0.071 0.000 2.043 39 L HA -0.210 4.129 4.340 -0.001 0.000 0.212 39 L C 2.128 179.012 176.870 0.023 0.000 1.075 39 L CA 1.628 56.483 54.840 0.026 0.000 0.752 39 L CB -0.529 41.516 42.059 -0.023 0.000 0.891 39 L HN 0.130 nan 8.230 nan 0.000 0.432 40 F N -1.269 118.579 119.950 -0.170 0.000 2.084 40 F HA -0.238 4.289 4.527 -0.001 0.000 0.296 40 F C 2.295 178.134 175.800 0.063 0.000 1.111 40 F CA 1.865 59.774 58.000 -0.151 0.000 1.224 40 F CB -0.841 37.879 39.000 -0.467 0.000 0.991 40 F HN 0.268 nan 8.300 nan 0.000 0.471 41 W N 1.528 122.795 121.300 -0.055 0.000 2.338 41 W HA -0.283 4.377 4.660 -0.001 0.000 0.304 41 W C 2.433 178.940 176.519 -0.019 0.000 1.212 41 W CA 2.106 59.454 57.345 0.005 0.000 1.264 41 W CB -0.758 28.930 29.460 0.380 0.000 1.142 41 W HN 0.227 nan 8.180 nan 0.000 0.512 42 I N 0.664 121.275 120.570 0.069 0.000 2.143 42 I HA -0.443 3.726 4.170 -0.001 0.000 0.245 42 I C 2.278 178.295 176.117 -0.167 0.000 1.068 42 I CA 2.338 63.629 61.300 -0.016 0.000 1.326 42 I CB -0.298 37.721 38.000 0.031 0.000 1.028 42 I HN -0.152 nan 8.210 nan 0.000 0.412 43 S N -0.482 115.086 115.700 -0.220 0.000 2.327 43 S HA -0.163 4.306 4.470 -0.001 0.000 0.213 43 S C 1.730 176.127 174.600 -0.338 0.000 1.032 43 S CA 0.822 58.886 58.200 -0.227 0.000 0.960 43 S CB -0.729 62.370 63.200 -0.168 0.000 0.900 43 S HN 0.566 nan 8.310 nan 0.000 0.469 44 Y N 3.219 123.128 120.300 -0.652 0.000 2.215 44 Y HA -0.306 4.243 4.550 -0.001 0.000 0.282 44 Y C 2.284 177.782 175.900 -0.670 0.000 1.207 44 Y CA 1.706 59.369 58.100 -0.729 0.000 1.196 44 Y CB -0.322 37.402 38.460 -1.226 0.000 0.969 44 Y HN 0.383 nan 8.280 nan 0.000 0.528 45 S N -2.351 112.892 115.700 -0.763 0.000 2.540 45 S HA 0.052 4.521 4.470 -0.001 0.000 0.218 45 S C 1.407 175.786 174.600 -0.368 0.000 0.977 45 S CA 0.311 58.093 58.200 -0.697 0.000 0.918 45 S CB -0.034 62.550 63.200 -1.026 0.000 0.806 45 S HN 0.526 nan 8.310 nan 0.000 0.496 46 D N 2.339 122.559 120.400 -0.300 0.000 2.133 46 D HA 0.138 4.777 4.640 -0.001 0.000 0.195 46 D C 0.970 177.189 176.300 -0.135 0.000 0.997 46 D CA 1.778 55.676 54.000 -0.170 0.000 0.840 46 D CB -0.460 40.259 40.800 -0.135 0.000 0.947 46 D HN 0.751 nan 8.370 nan 0.000 0.452 47 G N 0.256 108.954 108.800 -0.169 0.000 3.039 47 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.686 47 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.686 47 G C -0.778 174.069 174.900 -0.088 0.000 1.066 47 G CA -0.220 44.803 45.100 -0.127 0.000 0.774 47 G HN 0.291 nan 8.290 nan 0.000 0.591 48 D N 2.048 122.397 120.400 -0.085 0.000 2.416 48 D HA 0.337 4.976 4.640 -0.001 0.000 0.240 48 D C 1.798 178.077 176.300 -0.036 0.000 1.250 48 D CA -0.331 53.634 54.000 -0.058 0.000 0.967 48 D CB 0.754 41.514 40.800 -0.066 0.000 1.059 48 D HN 0.381 nan 8.370 nan 0.000 0.512 49 Q N 1.629 121.430 119.800 0.002 0.000 2.449 49 Q HA -0.108 4.232 4.340 -0.001 0.000 0.214 49 Q C 1.701 177.674 176.000 -0.045 0.000 0.986 49 Q CA 0.789 56.614 55.803 0.037 0.000 0.893 49 Q CB -0.318 28.520 28.738 0.166 0.000 0.940 49 Q HN 0.561 nan 8.270 nan 0.000 0.477 50 c N -0.856 117.703 118.600 -0.067 0.000 2.514 50 c HA 0.195 4.764 4.570 -0.001 0.000 0.271 50 c C 2.492 176.503 174.090 -0.132 0.000 1.399 50 c CA -0.003 56.240 56.329 -0.143 0.000 1.765 50 c CB -1.154 41.305 42.510 -0.085 0.000 1.893 50 c HN 0.623 nan 8.230 nan 0.000 0.531 51 A N 1.637 124.402 122.820 -0.093 0.000 1.958 51 A HA -0.234 4.085 4.320 -0.001 0.000 0.221 51 A C 2.215 179.747 177.584 -0.086 0.000 1.178 51 A CA 2.441 54.431 52.037 -0.079 0.000 0.642 51 A CB -0.801 18.162 19.000 -0.062 0.000 0.816 51 A HN 0.727 nan 8.150 nan 0.000 0.453 52 S N -1.108 114.529 115.700 -0.106 0.000 2.607 52 S HA 0.153 4.622 4.470 -0.001 0.000 0.224 52 S C 0.615 175.140 174.600 -0.125 0.000 0.969 52 S CA 0.716 58.855 58.200 -0.102 0.000 0.927 52 S CB -0.790 62.352 63.200 -0.097 0.000 0.772 52 S HN 0.863 nan 8.310 nan 0.000 0.533 53 S N 2.832 118.444 115.700 -0.147 0.000 3.436 53 S HA -0.064 4.405 4.470 -0.001 0.000 0.393 53 S C -0.971 173.527 174.600 -0.170 0.000 0.914 53 S CA 0.649 58.762 58.200 -0.145 0.000 1.317 53 S CB -0.951 62.191 63.200 -0.097 0.000 0.920 53 S HN 0.690 nan 8.310 nan 0.000 0.564 54 P HA 0.065 nan 4.420 nan 0.000 0.217 54 P C 0.359 177.561 177.300 -0.163 0.000 1.154 54 P CA 0.385 63.322 63.100 -0.272 0.000 0.841 54 P CB -0.165 31.170 31.700 -0.608 0.000 0.790 55 c N 1.679 120.185 118.600 -0.158 0.000 2.642 55 c HA 0.215 4.784 4.570 -0.001 0.000 0.420 55 c C 0.898 174.933 174.090 -0.091 0.000 1.349 55 c CA -0.225 56.063 56.329 -0.068 0.000 1.821 55 c CB -1.128 41.367 42.510 -0.024 0.000 2.637 55 c HN 0.332 nan 8.230 nan 0.000 0.605 56 Q N 0.977 120.711 119.800 -0.110 0.000 2.385 56 Q HA 0.370 4.709 4.340 -0.001 0.000 0.262 56 Q C 0.203 176.012 176.000 -0.317 0.000 1.050 56 Q CA -0.825 54.874 55.803 -0.173 0.000 0.903 56 Q CB 0.560 29.208 28.738 -0.150 0.000 1.325 56 Q HN 0.704 nan 8.270 nan 0.000 0.485 57 N N -0.021 118.434 118.700 -0.409 0.000 2.716 57 N HA -0.237 4.502 4.740 -0.001 0.000 0.250 57 N C 0.171 175.413 175.510 -0.447 0.000 1.033 57 N CA 1.219 53.866 53.050 -0.672 0.000 0.727 57 N CB -1.179 36.219 38.487 -1.814 0.000 0.950 57 N HN 1.024 nan 8.380 nan 0.000 0.541 58 G N -2.198 106.474 108.800 -0.214 0.000 2.136 58 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.242 58 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.242 58 G C 0.601 175.466 174.900 -0.059 0.000 0.989 58 G CA 0.606 45.647 45.100 -0.098 0.000 0.682 58 G HN 0.845 nan 8.290 nan 0.000 0.522 59 G N -0.561 108.188 108.800 -0.084 0.000 2.651 59 G HA2 0.536 4.496 3.960 -0.001 0.000 0.260 59 G HA3 0.536 4.496 3.960 -0.001 0.000 0.260 59 G C 0.071 174.978 174.900 0.013 0.000 1.216 59 G CA 0.649 45.744 45.100 -0.009 0.000 0.913 59 G HN 0.962 nan 8.290 nan 0.000 0.535 60 S N -1.182 114.560 115.700 0.071 0.000 2.605 60 S HA 0.332 4.801 4.470 -0.001 0.000 0.308 60 S C -0.466 174.182 174.600 0.079 0.000 1.113 60 S CA -0.537 57.682 58.200 0.032 0.000 1.049 60 S CB 1.279 64.471 63.200 -0.014 0.000 1.001 60 S HN 0.762 nan 8.310 nan 0.000 0.480 61 c N 3.681 122.294 118.600 0.023 0.000 2.463 61 c HA 0.728 5.297 4.570 -0.001 0.000 0.380 61 c C -0.114 174.001 174.090 0.042 0.000 1.264 61 c CA -0.298 56.062 56.329 0.051 0.000 2.161 61 c CB -0.042 42.441 42.510 -0.047 0.000 2.515 61 c HN 0.834 nan 8.230 nan 0.000 0.565 62 K N 4.198 124.677 120.400 0.131 0.000 2.604 62 K HA 0.353 4.673 4.320 -0.001 0.000 0.247 62 K C -0.692 175.985 176.600 0.127 0.000 0.956 62 K CA -0.218 56.123 56.287 0.089 0.000 0.896 62 K CB 0.695 33.267 32.500 0.120 0.000 1.131 62 K HN 0.817 nan 8.250 nan 0.000 0.440 63 D N 2.468 122.910 120.400 0.069 0.000 2.423 63 D HA 0.112 4.751 4.640 -0.001 0.000 0.238 63 D C -0.510 175.826 176.300 0.061 0.000 1.142 63 D CA 0.742 54.785 54.000 0.072 0.000 0.884 63 D CB 0.732 41.543 40.800 0.019 0.000 1.199 63 D HN 0.408 nan 8.370 nan 0.000 0.438 64 Q N 1.485 121.321 119.800 0.060 0.000 2.605 64 Q HA 0.311 4.650 4.340 -0.001 0.000 0.296 64 Q C -0.578 175.426 176.000 0.007 0.000 1.056 64 Q CA -0.936 54.885 55.803 0.030 0.000 0.778 64 Q CB 1.027 29.782 28.738 0.027 0.000 1.497 64 Q HN 0.488 nan 8.270 nan 0.000 0.443 65 L N 2.596 123.815 121.223 -0.007 0.000 2.617 65 L HA -0.006 4.333 4.340 -0.001 0.000 0.282 65 L C 0.043 176.905 176.870 -0.014 0.000 1.174 65 L CA 0.869 55.698 54.840 -0.019 0.000 1.016 65 L CB -0.624 41.423 42.059 -0.020 0.000 1.337 65 L HN 0.683 nan 8.230 nan 0.000 0.460 66 Q N 1.261 121.055 119.800 -0.010 0.000 2.481 66 Q HA -0.184 4.155 4.340 -0.001 0.000 0.283 66 Q C -0.278 175.725 176.000 0.006 0.000 1.292 66 Q CA 0.671 56.473 55.803 -0.001 0.000 0.819 66 Q CB -1.266 27.467 28.738 -0.008 0.000 1.202 66 Q HN 0.872 nan 8.270 nan 0.000 0.446 67 S N -1.919 113.798 115.700 0.028 0.000 2.655 67 S HA 0.722 5.191 4.470 -0.001 0.000 0.263 67 S C -1.433 173.223 174.600 0.095 0.000 1.091 67 S CA -0.694 57.508 58.200 0.003 0.000 0.865 67 S CB 1.140 64.291 63.200 -0.082 0.000 1.146 67 S HN 0.721 nan 8.310 nan 0.000 0.482 68 Y N -1.124 119.180 120.300 0.006 0.000 2.670 68 Y HA 0.891 5.440 4.550 -0.001 0.000 0.334 68 Y C -1.766 174.156 175.900 0.035 0.000 1.185 68 Y CA -1.589 56.523 58.100 0.021 0.000 1.053 68 Y CB 0.864 39.333 38.460 0.015 0.000 1.298 68 Y HN 0.822 nan 8.280 nan 0.000 0.459 69 I N 1.975 122.713 120.570 0.281 0.000 2.533 69 I HA 0.454 4.623 4.170 -0.001 0.000 0.290 69 I C -1.179 175.150 176.117 0.355 0.000 1.056 69 I CA -0.760 60.659 61.300 0.199 0.000 1.057 69 I CB 1.981 40.086 38.000 0.175 0.000 1.240 69 I HN 0.705 nan 8.210 nan 0.000 0.423 70 c N 5.517 124.266 118.600 0.250 0.000 2.329 70 c HA 0.497 5.066 4.570 -0.001 0.000 0.329 70 c C -0.160 174.032 174.090 0.170 0.000 1.275 70 c CA -0.512 55.977 56.329 0.266 0.000 1.726 70 c CB 0.009 42.638 42.510 0.199 0.000 2.291 70 c HN 0.491 nan 8.230 nan 0.000 0.514 71 F N 2.324 122.299 119.950 0.042 0.000 2.308 71 F HA 0.322 4.848 4.527 -0.001 0.000 0.370 71 F C 0.838 176.657 175.800 0.032 0.000 1.100 71 F CA -0.531 57.489 58.000 0.033 0.000 1.108 71 F CB 0.488 39.503 39.000 0.025 0.000 1.293 71 F HN 0.581 nan 8.300 nan 0.000 0.478 72 c N 3.485 122.169 118.600 0.139 0.000 2.480 72 c HA 0.473 5.042 4.570 -0.001 0.000 0.358 72 c C 0.700 174.884 174.090 0.157 0.000 1.309 72 c CA -1.039 55.370 56.329 0.135 0.000 2.465 72 c CB 0.539 43.131 42.510 0.137 0.000 2.379 72 c HN 0.622 nan 8.230 nan 0.000 0.642 73 L N 1.571 122.918 121.223 0.208 0.000 2.421 73 L HA 0.245 4.584 4.340 -0.001 0.000 0.263 73 L C -1.190 175.772 176.870 0.153 0.000 1.122 73 L CA -1.212 53.742 54.840 0.190 0.000 0.804 73 L CB 0.422 42.626 42.059 0.242 0.000 1.150 73 L HN 0.451 nan 8.230 nan 0.000 0.457 74 P HA -0.316 nan 4.420 nan 0.000 0.224 74 P C 0.794 178.038 177.300 -0.093 0.000 1.153 74 P CA 2.001 65.096 63.100 -0.008 0.000 0.947 74 P CB 0.102 31.790 31.700 -0.020 0.000 0.790 75 A N -2.822 119.851 122.820 -0.245 0.000 2.250 75 A HA 0.119 4.439 4.320 -0.001 0.000 0.208 75 A C 0.086 177.153 177.584 -0.863 0.000 1.254 75 A CA 0.544 52.254 52.037 -0.544 0.000 0.858 75 A CB -1.241 17.333 19.000 -0.710 0.000 0.820 75 A HN 0.095 nan 8.150 nan 0.000 0.484 76 F N -1.394 118.520 119.950 -0.061 0.000 2.588 76 F HA 0.580 5.107 4.527 -0.001 0.000 0.310 76 F C 0.214 175.990 175.800 -0.040 0.000 1.082 76 F CA -0.845 57.109 58.000 -0.077 0.000 0.929 76 F CB 1.742 40.676 39.000 -0.110 0.000 1.254 76 F HN 0.182 nan 8.300 nan 0.000 0.455 77 E N 0.021 120.325 120.200 0.173 0.000 2.446 77 E HA 0.785 5.134 4.350 -0.001 0.000 0.267 77 E C -0.873 175.780 176.600 0.088 0.000 0.955 77 E CA -1.373 55.081 56.400 0.091 0.000 0.842 77 E CB 2.512 32.242 29.700 0.051 0.000 1.504 77 E HN 0.923 nan 8.360 nan 0.000 0.438 78 G N 0.451 109.282 108.800 0.051 0.000 2.650 78 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.686 78 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.686 78 G C 0.143 175.066 174.900 0.038 0.000 1.205 78 G CA 0.002 45.130 45.100 0.046 0.000 0.781 78 G HN 0.566 nan 8.290 nan 0.000 0.648 79 R N 0.324 120.843 120.500 0.031 0.000 2.139 79 R HA -0.117 4.222 4.340 -0.001 0.000 0.243 79 R C 1.433 177.795 176.300 0.103 0.000 1.145 79 R CA 2.213 58.333 56.100 0.033 0.000 0.976 79 R CB -0.249 30.062 30.300 0.017 0.000 0.866 79 R HN 0.622 nan 8.270 nan 0.000 0.449 80 N N -1.326 117.432 118.700 0.098 0.000 2.291 80 N HA 0.156 4.896 4.740 -0.001 0.000 0.244 80 N C -0.668 174.861 175.510 0.032 0.000 1.216 80 N CA -0.001 53.109 53.050 0.100 0.000 0.879 80 N CB 0.895 39.435 38.487 0.088 0.000 1.167 80 N HN 0.152 nan 8.380 nan 0.000 0.515 81 c N 1.981 120.604 118.600 0.037 0.000 4.297 81 c HA -0.127 4.443 4.570 -0.001 0.000 0.290 81 c C 1.921 175.996 174.090 -0.025 0.000 1.444 81 c CA 0.941 57.277 56.329 0.012 0.000 1.982 81 c CB -2.045 40.425 42.510 -0.066 0.000 1.276 81 c HN 0.643 nan 8.230 nan 0.000 0.797 82 E N 0.167 120.388 120.200 0.035 0.000 2.512 82 E HA -0.002 4.347 4.350 -0.001 0.000 0.195 82 E C 0.059 176.776 176.600 0.196 0.000 1.083 82 E CA 0.619 57.064 56.400 0.075 0.000 0.873 82 E CB -0.078 29.664 29.700 0.070 0.000 0.897 82 E HN 0.690 nan 8.360 nan 0.000 0.514 83 T N 1.685 116.370 114.554 0.217 0.000 2.770 83 T HA 0.294 4.643 4.350 -0.001 0.000 0.283 83 T C -1.128 173.770 174.700 0.331 0.000 0.988 83 T CA -0.595 61.668 62.100 0.271 0.000 0.957 83 T CB 0.650 69.610 68.868 0.153 0.000 0.930 83 T HN 0.142 nan 8.240 nan 0.000 0.443 84 H N 2.206 121.391 119.070 0.192 0.000 2.782 84 H HA 0.267 4.822 4.556 -0.001 0.000 0.285 84 H C 1.235 176.545 175.328 -0.031 0.000 1.093 84 H CA -0.350 55.748 56.048 0.084 0.000 1.410 84 H CB 0.864 30.689 29.762 0.105 0.000 1.439 84 H HN 0.536 nan 8.280 nan 0.000 0.469 85 K N 1.678 122.042 120.400 -0.060 0.000 2.097 85 K HA -0.111 4.209 4.320 -0.001 0.000 0.205 85 K C 0.526 177.108 176.600 -0.029 0.000 1.050 85 K CA 1.255 57.512 56.287 -0.049 0.000 0.938 85 K CB 0.258 32.694 32.500 -0.106 0.000 0.718 85 K HN 0.573 nan 8.250 nan 0.000 0.442 86 D N 1.072 121.444 120.400 -0.047 0.000 2.390 86 D HA -0.082 4.558 4.640 -0.001 0.000 0.235 86 D C 0.025 176.334 176.300 0.015 0.000 1.040 86 D CA 0.898 54.886 54.000 -0.021 0.000 0.923 86 D CB 0.013 40.794 40.800 -0.032 0.000 0.886 86 D HN 0.149 nan 8.370 nan 0.000 0.532 87 D N -0.122 120.301 120.400 0.038 0.000 2.538 87 D HA 0.042 4.681 4.640 -0.001 0.000 0.231 87 D C 0.868 177.181 176.300 0.022 0.000 1.229 87 D CA -0.024 53.993 54.000 0.029 0.000 0.828 87 D CB 0.453 41.269 40.800 0.028 0.000 1.035 87 D HN 0.048 nan 8.370 nan 0.000 0.495 88 Q N 0.297 120.107 119.800 0.017 0.000 2.189 88 Q HA 0.130 4.469 4.340 -0.001 0.000 0.221 88 Q C 0.500 176.503 176.000 0.006 0.000 0.848 88 Q CA -0.357 55.453 55.803 0.012 0.000 1.007 88 Q CB 0.834 29.579 28.738 0.011 0.000 1.116 88 Q HN 0.106 nan 8.270 nan 0.000 0.481 89 L N 2.837 124.064 121.223 0.006 0.000 2.544 89 L HA 0.153 4.492 4.340 -0.001 0.000 0.240 89 L C 0.075 176.948 176.870 0.004 0.000 1.421 89 L CA 0.185 55.028 54.840 0.006 0.000 1.206 89 L CB -0.929 41.135 42.059 0.009 0.000 1.463 89 L HN 0.113 nan 8.230 nan 0.000 0.437 90 I N -3.989 116.581 120.570 -0.001 0.000 3.023 90 I HA 0.289 4.458 4.170 -0.001 0.000 0.312 90 I C 0.900 177.009 176.117 -0.014 0.000 1.056 90 I CA -0.953 60.342 61.300 -0.009 0.000 1.033 90 I CB 1.248 39.243 38.000 -0.008 0.000 1.233 90 I HN -0.098 nan 8.210 nan 0.000 0.462 91 c N 1.265 119.850 118.600 -0.025 0.000 2.446 91 c HA -0.058 4.511 4.570 -0.001 0.000 0.279 91 c C 2.653 176.733 174.090 -0.017 0.000 1.366 91 c CA 0.605 56.920 56.329 -0.024 0.000 1.763 91 c CB -0.568 41.917 42.510 -0.041 0.000 1.929 91 c HN 0.732 nan 8.230 nan 0.000 0.509 92 V N 1.974 121.878 119.914 -0.017 0.000 2.809 92 V HA -0.011 4.108 4.120 -0.001 0.000 0.256 92 V C 0.800 176.889 176.094 -0.008 0.000 1.080 92 V CA 1.464 63.757 62.300 -0.012 0.000 1.102 92 V CB -0.513 31.303 31.823 -0.012 0.000 0.705 92 V HN 0.596 nan 8.190 nan 0.000 0.475 93 N N 2.023 120.719 118.700 -0.007 0.000 2.521 93 N HA 0.074 4.813 4.740 -0.001 0.000 0.236 93 N C 0.015 175.522 175.510 -0.004 0.000 1.067 93 N CA 0.098 53.146 53.050 -0.004 0.000 0.939 93 N CB -0.233 38.252 38.487 -0.002 0.000 1.201 93 N HN 0.350 nan 8.380 nan 0.000 0.511 94 E N 2.056 122.254 120.200 -0.004 0.000 2.297 94 E HA -0.333 4.016 4.350 -0.001 0.000 0.228 94 E C -0.168 176.431 176.600 -0.002 0.000 1.213 94 E CA 0.513 56.911 56.400 -0.004 0.000 0.712 94 E CB -1.731 27.966 29.700 -0.005 0.000 1.202 94 E HN 0.863 nan 8.360 nan 0.000 0.376 95 N N -0.654 118.046 118.700 -0.000 0.000 2.696 95 N HA -0.281 4.458 4.740 -0.001 0.000 0.249 95 N C 0.734 176.247 175.510 0.004 0.000 1.090 95 N CA 2.436 55.488 53.050 0.005 0.000 0.716 95 N CB -1.068 37.426 38.487 0.011 0.000 1.020 95 N HN 0.861 nan 8.380 nan 0.000 0.548 96 G N -1.587 107.212 108.800 -0.001 0.000 2.212 96 G HA2 -0.088 3.871 3.960 -0.001 0.000 0.267 96 G HA3 -0.088 3.871 3.960 -0.001 0.000 0.267 96 G C 1.483 176.385 174.900 0.003 0.000 1.002 96 G CA 1.084 46.184 45.100 -0.000 0.000 0.729 96 G HN 1.779 nan 8.290 nan 0.000 0.517 97 G N -2.435 106.365 108.800 0.001 0.000 2.155 97 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.257 97 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.257 97 G C 0.712 175.612 174.900 -0.001 0.000 0.983 97 G CA 0.815 45.915 45.100 -0.001 0.000 0.676 97 G HN 1.550 nan 8.290 nan 0.000 0.528 98 c N -0.048 118.554 118.600 0.003 0.000 2.605 98 c HA 0.439 5.008 4.570 -0.001 0.000 0.404 98 c C 1.931 176.011 174.090 -0.016 0.000 1.284 98 c CA 0.297 56.626 56.329 0.001 0.000 2.199 98 c CB 1.262 43.783 42.510 0.019 0.000 2.647 98 c HN 0.638 nan 8.230 nan 0.000 0.604 99 E N 0.230 120.408 120.200 -0.037 0.000 2.208 99 E HA -0.111 4.238 4.350 -0.001 0.000 0.193 99 E C 1.360 177.896 176.600 -0.106 0.000 0.988 99 E CA 1.290 57.652 56.400 -0.065 0.000 0.828 99 E CB 0.267 29.923 29.700 -0.073 0.000 0.763 99 E HN 0.755 nan 8.360 nan 0.000 0.478 100 Q N -1.489 118.236 119.800 -0.126 0.000 1.981 100 Q HA 0.179 4.518 4.340 -0.001 0.000 0.157 100 Q C -0.108 175.904 176.000 0.019 0.000 0.503 100 Q CA -0.322 55.356 55.803 -0.207 0.000 0.695 100 Q CB 0.494 28.921 28.738 -0.517 0.000 1.038 100 Q HN 0.133 nan 8.270 nan 0.000 0.388 101 Y N 0.238 120.520 120.300 -0.030 0.000 2.310 101 Y HA 0.379 4.928 4.550 -0.001 0.000 0.326 101 Y C -0.115 175.773 175.900 -0.020 0.000 1.151 101 Y CA -1.121 56.968 58.100 -0.018 0.000 1.195 101 Y CB 1.466 39.923 38.460 -0.006 0.000 1.210 101 Y HN 0.267 nan 8.280 nan 0.000 0.483 102 c N 1.968 120.650 118.600 0.137 0.000 2.507 102 c HA 0.694 5.263 4.570 -0.001 0.000 0.319 102 c C -0.683 173.396 174.090 -0.019 0.000 1.208 102 c CA -0.254 56.101 56.329 0.043 0.000 1.619 102 c CB 0.595 43.115 42.510 0.017 0.000 2.230 102 c HN 0.823 nan 8.230 nan 0.000 0.492 103 S N 4.414 120.069 115.700 -0.075 0.000 2.756 103 S HA 0.336 4.806 4.470 -0.001 0.000 0.303 103 S C -0.972 173.351 174.600 -0.462 0.000 1.135 103 S CA -0.438 57.630 58.200 -0.220 0.000 1.066 103 S CB 0.783 63.876 63.200 -0.178 0.000 1.008 103 S HN 0.839 nan 8.310 nan 0.000 0.482 104 D N 2.245 122.429 120.400 -0.360 0.000 2.368 104 D HA 0.147 4.787 4.640 -0.001 0.000 0.240 104 D C -0.279 175.695 176.300 -0.543 0.000 1.169 104 D CA 0.556 54.367 54.000 -0.315 0.000 0.906 104 D CB 0.387 41.099 40.800 -0.146 0.000 1.187 104 D HN 0.501 nan 8.370 nan 0.000 0.435 105 H N 0.055 119.127 119.070 0.002 0.000 3.239 105 H HA 0.102 4.657 4.556 -0.001 0.000 0.320 105 H C -0.296 175.032 175.328 0.000 0.000 1.074 105 H CA -0.521 55.528 56.048 0.001 0.000 1.553 105 H CB 0.775 30.539 29.762 0.003 0.000 1.752 105 H HN 0.229 nan 8.280 nan 0.000 0.513 106 T N 0.027 114.645 114.554 0.107 0.000 2.656 106 T HA 0.189 4.539 4.350 -0.001 0.000 0.263 106 T C 1.423 176.154 174.700 0.052 0.000 1.017 106 T CA 0.998 63.133 62.100 0.058 0.000 1.216 106 T CB 0.180 69.072 68.868 0.041 0.000 0.989 106 T HN 0.930 nan 8.240 nan 0.000 0.507 107 G N 2.602 111.425 108.800 0.038 0.000 3.206 107 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.217 107 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.217 107 G C 0.545 175.464 174.900 0.030 0.000 1.350 107 G CA 0.502 45.619 45.100 0.027 0.000 0.836 107 G HN 1.259 nan 8.290 nan 0.000 0.548 108 T N 1.599 116.178 114.554 0.042 0.000 2.729 108 T HA 0.513 4.862 4.350 -0.001 0.000 0.298 108 T C 0.941 175.680 174.700 0.064 0.000 1.013 108 T CA 0.821 62.945 62.100 0.039 0.000 0.957 108 T CB 0.415 69.293 68.868 0.017 0.000 1.130 108 T HN 0.904 nan 8.240 nan 0.000 0.526 109 K N 0.337 120.773 120.400 0.060 0.000 2.102 109 K HA 0.450 4.769 4.320 -0.001 0.000 0.244 109 K C 0.114 176.794 176.600 0.133 0.000 1.021 109 K CA -0.967 55.362 56.287 0.069 0.000 0.913 109 K CB 0.475 33.003 32.500 0.047 0.000 1.062 109 K HN 0.609 nan 8.250 nan 0.000 0.485 110 R N -0.008 120.553 120.500 0.102 0.000 2.615 110 R HA 0.212 4.552 4.340 -0.001 0.000 0.270 110 R C -0.742 175.653 176.300 0.158 0.000 1.081 110 R CA -0.367 55.799 56.100 0.109 0.000 1.154 110 R CB 0.646 30.955 30.300 0.016 0.000 1.063 110 R HN 0.772 nan 8.270 nan 0.000 0.519 111 S N -0.132 115.674 115.700 0.177 0.000 2.578 111 S HA 0.650 5.119 4.470 -0.001 0.000 0.301 111 S C -0.614 174.039 174.600 0.089 0.000 1.091 111 S CA -0.965 57.337 58.200 0.171 0.000 1.032 111 S CB 1.170 64.564 63.200 0.324 0.000 1.064 111 S HN 0.643 nan 8.310 nan 0.000 0.508 112 c N 1.857 120.504 118.600 0.078 0.000 2.408 112 c HA 0.732 5.301 4.570 -0.001 0.000 0.321 112 c C 0.466 174.597 174.090 0.068 0.000 1.245 112 c CA -0.717 55.649 56.329 0.062 0.000 1.523 112 c CB 0.749 43.280 42.510 0.035 0.000 2.178 112 c HN 0.961 nan 8.230 nan 0.000 0.488 113 R N 1.008 121.563 120.500 0.093 0.000 2.939 113 R HA 0.856 5.195 4.340 -0.001 0.000 0.254 113 R C -1.046 175.245 176.300 -0.014 0.000 1.123 113 R CA -0.444 55.710 56.100 0.090 0.000 1.020 113 R CB 1.306 31.710 30.300 0.175 0.000 1.206 113 R HN 0.704 nan 8.270 nan 0.000 0.491 114 c N -0.568 118.002 118.600 -0.050 0.000 2.913 114 c HA 0.442 5.011 4.570 -0.001 0.000 0.322 114 c C -0.080 173.883 174.090 -0.211 0.000 1.292 114 c CA -0.827 55.370 56.329 -0.221 0.000 1.649 114 c CB 1.446 43.919 42.510 -0.061 0.000 2.139 114 c HN 0.694 nan 8.230 nan 0.000 0.475 115 H N 1.094 119.912 119.070 -0.421 0.000 2.546 115 H HA 0.193 4.748 4.556 -0.001 0.000 0.365 115 H C 0.092 175.509 175.328 0.148 0.000 1.220 115 H CA 0.309 56.281 56.048 -0.126 0.000 1.386 115 H CB 0.795 30.436 29.762 -0.201 0.000 1.510 115 H HN 0.812 nan 8.280 nan 0.000 0.591 116 E N 0.514 120.657 120.200 -0.096 0.000 2.437 116 E HA 0.083 4.432 4.350 -0.001 0.000 0.263 116 E C 0.530 177.293 176.600 0.272 0.000 1.030 116 E CA 0.915 57.357 56.400 0.069 0.000 0.934 116 E CB 0.044 29.720 29.700 -0.041 0.000 0.943 116 E HN 0.894 nan 8.360 nan 0.000 0.444 117 G N 2.699 111.566 108.800 0.112 0.000 2.176 117 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.253 117 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.253 117 G C -0.576 174.196 174.900 -0.212 0.000 0.979 117 G CA 0.461 45.537 45.100 -0.040 0.000 0.641 117 G HN 0.513 nan 8.290 nan 0.000 0.530 118 Y N -0.014 120.305 120.300 0.033 0.000 2.570 118 Y HA 0.755 5.304 4.550 -0.001 0.000 0.345 118 Y C 0.313 176.209 175.900 -0.007 0.000 1.014 118 Y CA -0.375 57.728 58.100 0.004 0.000 1.063 118 Y CB 2.375 40.829 38.460 -0.010 0.000 1.272 118 Y HN 0.217 nan 8.280 nan 0.000 0.477 119 S N 1.643 117.438 115.700 0.158 0.000 2.536 119 S HA 0.529 4.998 4.470 -0.001 0.000 0.287 119 S C -1.792 172.847 174.600 0.065 0.000 1.101 119 S CA -0.615 57.634 58.200 0.082 0.000 0.950 119 S CB 0.869 64.096 63.200 0.045 0.000 1.056 119 S HN 0.573 nan 8.310 nan 0.000 0.481 120 L N 6.105 127.353 121.223 0.042 0.000 2.313 120 L HA 0.469 4.808 4.340 -0.001 0.000 0.282 120 L C -0.342 176.542 176.870 0.023 0.000 1.092 120 L CA 0.056 54.912 54.840 0.027 0.000 0.831 120 L CB 0.015 42.088 42.059 0.023 0.000 1.159 120 L HN 0.690 nan 8.230 nan 0.000 0.442 121 L N 4.614 125.849 121.223 0.020 0.000 2.475 121 L HA 0.202 4.541 4.340 -0.001 0.000 0.250 121 L C 1.764 178.642 176.870 0.013 0.000 1.224 121 L CA 0.119 54.968 54.840 0.016 0.000 0.821 121 L CB 0.241 42.308 42.059 0.014 0.000 1.141 121 L HN 0.839 nan 8.230 nan 0.000 0.494 122 A N 0.634 123.460 122.820 0.010 0.000 2.019 122 A HA -0.200 4.120 4.320 -0.001 0.000 0.219 122 A C 1.668 179.257 177.584 0.008 0.000 1.164 122 A CA 1.566 53.608 52.037 0.009 0.000 0.644 122 A CB -0.696 18.308 19.000 0.006 0.000 0.805 122 A HN 0.943 nan 8.150 nan 0.000 0.449 123 D N -1.430 118.975 120.400 0.008 0.000 2.351 123 D HA 0.101 4.741 4.640 -0.001 0.000 0.216 123 D C 1.343 177.648 176.300 0.009 0.000 0.968 123 D CA 1.258 55.262 54.000 0.007 0.000 0.899 123 D CB -0.879 39.924 40.800 0.005 0.000 0.907 123 D HN 0.869 nan 8.370 nan 0.000 0.514 124 G N -0.364 108.442 108.800 0.011 0.000 2.212 124 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.266 124 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.266 124 G C 1.020 175.929 174.900 0.015 0.000 0.978 124 G CA 1.301 46.411 45.100 0.015 0.000 0.632 124 G HN 1.012 nan 8.290 nan 0.000 0.537 125 V N -3.514 116.405 119.914 0.008 0.000 3.497 125 V HA 0.591 4.710 4.120 -0.001 0.000 0.272 125 V C 0.993 177.081 176.094 -0.009 0.000 1.474 125 V CA 0.996 63.297 62.300 0.002 0.000 1.025 125 V CB 0.619 32.443 31.823 0.001 0.000 0.820 125 V HN 0.360 nan 8.190 nan 0.000 0.437 126 S N 0.251 115.947 115.700 -0.006 0.000 2.654 126 S HA 0.672 5.141 4.470 -0.001 0.000 0.283 126 S C -0.374 174.222 174.600 -0.007 0.000 1.180 126 S CA -0.213 57.980 58.200 -0.011 0.000 1.021 126 S CB 1.566 64.766 63.200 -0.001 0.000 1.018 126 S HN 0.596 nan 8.310 nan 0.000 0.532 127 c N 1.538 120.132 118.600 -0.010 0.000 2.441 127 c HA 0.782 5.351 4.570 -0.001 0.000 0.318 127 c C 0.503 174.660 174.090 0.112 0.000 1.222 127 c CA -0.768 55.577 56.329 0.027 0.000 1.474 127 c CB 1.087 43.557 42.510 -0.067 0.000 2.125 127 c HN 0.854 nan 8.230 nan 0.000 0.479 128 T N 3.093 117.734 114.554 0.144 0.000 2.885 128 T HA 0.605 4.954 4.350 -0.001 0.000 0.285 128 T C -2.863 171.913 174.700 0.126 0.000 1.019 128 T CA -1.609 60.570 62.100 0.132 0.000 1.010 128 T CB 1.368 70.267 68.868 0.052 0.000 1.022 128 T HN 0.382 nan 8.240 nan 0.000 0.466 129 P HA 0.191 nan 4.420 nan 0.000 0.269 129 P C 0.410 177.615 177.300 -0.158 0.000 1.209 129 P CA -0.045 62.905 63.100 -0.250 0.000 0.776 129 P CB 0.576 32.134 31.700 -0.238 0.000 0.876 130 T N -1.846 112.593 114.554 -0.193 0.000 3.003 130 T HA 0.290 4.639 4.350 -0.001 0.000 0.261 130 T C 0.470 175.100 174.700 -0.116 0.000 1.003 130 T CA -0.071 61.965 62.100 -0.108 0.000 0.917 130 T CB -0.452 68.378 68.868 -0.062 0.000 1.084 130 T HN 0.252 nan 8.240 nan 0.000 0.522 131 V N -1.301 118.515 119.914 -0.163 0.000 3.158 131 V HA 0.620 4.739 4.120 -0.001 0.000 0.315 131 V C 1.192 177.177 176.094 -0.182 0.000 1.148 131 V CA -0.861 61.358 62.300 -0.135 0.000 1.042 131 V CB 1.982 33.746 31.823 -0.099 0.000 1.101 131 V HN 0.190 nan 8.190 nan 0.000 0.448 132 E N -0.091 119.981 120.200 -0.213 0.000 2.285 132 E HA -0.009 4.340 4.350 -0.001 0.000 0.194 132 E C -0.387 175.855 176.600 -0.597 0.000 0.997 132 E CA 0.804 56.954 56.400 -0.416 0.000 0.845 132 E CB 0.135 29.530 29.700 -0.509 0.000 0.782 132 E HN 0.771 nan 8.360 nan 0.000 0.491 133 Y N 1.243 121.501 120.300 -0.070 0.000 2.490 133 Y HA 0.317 4.867 4.550 -0.000 0.000 0.346 133 Y C -2.298 173.553 175.900 -0.083 0.000 1.023 133 Y CA -2.775 55.289 58.100 -0.061 0.000 1.142 133 Y CB 0.895 39.334 38.460 -0.034 0.000 1.126 133 Y HN 0.038 nan 8.280 nan 0.000 0.647 134 P HA 0.123 nan 4.420 nan 0.000 0.275 134 P C 0.377 177.688 177.300 0.018 0.000 1.227 134 P CA -0.185 62.814 63.100 -0.167 0.000 0.781 134 P CB 1.121 32.432 31.700 -0.647 0.000 0.906 135 C N 0.503 119.854 119.300 0.084 0.000 2.746 135 C HA 0.439 4.898 4.460 -0.001 0.000 0.403 135 C C 1.771 176.828 174.990 0.112 0.000 1.270 135 C CA 0.639 59.706 59.018 0.082 0.000 1.978 135 C CB -1.446 26.308 27.740 0.024 0.000 2.724 135 C HN 1.020 nan 8.230 nan 0.000 0.678 136 G N 1.181 110.010 108.800 0.048 0.000 2.184 136 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.264 136 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.264 136 G C -0.086 174.851 174.900 0.061 0.000 0.975 136 G CA 0.698 45.821 45.100 0.038 0.000 0.642 136 G HN 0.914 nan 8.290 nan 0.000 0.536 137 K N -0.037 120.412 120.400 0.082 0.000 2.203 137 K HA 0.662 4.981 4.320 -0.001 0.000 0.251 137 K C -0.038 176.599 176.600 0.062 0.000 0.944 137 K CA -0.874 55.458 56.287 0.075 0.000 0.829 137 K CB 1.950 34.504 32.500 0.089 0.000 1.125 137 K HN 0.187 nan 8.250 nan 0.000 0.430 138 I N 4.435 125.035 120.570 0.049 0.000 2.377 138 I HA 0.121 4.291 4.170 -0.001 0.000 0.282 138 I C -1.601 174.547 176.117 0.051 0.000 1.091 138 I CA -2.116 59.209 61.300 0.041 0.000 1.207 138 I CB 0.990 39.005 38.000 0.025 0.000 1.429 138 I HN 0.242 nan 8.210 nan 0.000 0.491 139 P HA -0.288 nan 4.420 nan 0.000 0.225 139 P C 1.593 178.931 177.300 0.063 0.000 1.154 139 P CA 1.861 65.022 63.100 0.102 0.000 0.933 139 P CB -0.037 31.767 31.700 0.173 0.000 0.790 140 I N -4.738 115.860 120.570 0.046 0.000 3.456 140 I HA -0.015 4.154 4.170 -0.001 0.000 0.291 140 I C 1.111 177.242 176.117 0.023 0.000 1.307 140 I CA 1.205 62.524 61.300 0.031 0.000 1.333 140 I CB -0.630 37.383 38.000 0.022 0.000 1.032 140 I HN -0.031 nan 8.210 nan 0.000 0.506 141 L N -0.332 120.906 121.223 0.026 0.000 3.039 141 L HA 0.396 4.736 4.340 -0.001 0.000 0.269 141 L C 0.814 177.695 176.870 0.019 0.000 1.169 141 L CA -0.090 54.761 54.840 0.019 0.000 0.986 141 L CB 0.190 42.260 42.059 0.018 0.000 1.377 141 L HN 0.179 nan 8.230 nan 0.000 0.575 142 E N 0.000 120.214 120.200 0.024 0.000 2.725 142 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 142 E CA 0.000 56.411 56.400 0.019 0.000 0.976 142 E CB 0.000 29.714 29.700 0.024 0.000 0.812 142 E HN 0.000 nan 8.360 nan 0.000 0.440