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 1jvo_1_F DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KCVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGHSAL MKGTLTLK 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 0.000 177.562 177.584 -0.036 0.000 1.274 1 A CA 0.000 52.006 52.037 -0.052 0.000 0.836 1 A CB 0.000 18.952 19.000 -0.079 0.000 0.831 2 E N -0.070 120.099 120.200 -0.051 0.000 2.145 2 E HA 0.494 4.844 4.350 -0.000 0.000 0.270 2 E C -0.622 175.941 176.600 -0.061 0.000 0.906 2 E CA 0.098 56.483 56.400 -0.027 0.000 0.761 2 E CB 0.874 30.558 29.700 -0.026 0.000 1.116 2 E HN 1.219 nan 8.360 nan 0.000 0.408 3 c N 2.924 121.537 118.600 0.020 0.000 4.456 3 c HA -0.158 4.412 4.570 -0.000 0.000 0.288 3 c C 0.146 173.844 174.090 -0.654 0.000 1.374 3 c CA 0.872 57.189 56.329 -0.020 0.000 1.956 3 c CB -3.310 39.164 42.510 -0.059 0.000 1.255 3 c HN 0.747 nan 8.230 nan 0.000 0.788 4 S N -2.218 113.070 115.700 -0.687 0.000 2.552 4 S HA 0.792 5.262 4.470 -0.000 0.000 0.272 4 S C -1.239 173.076 174.600 -0.476 0.000 1.150 4 S CA -0.061 57.588 58.200 -0.919 0.000 0.849 4 S CB 2.020 64.916 63.200 -0.506 0.000 1.113 4 S HN 1.647 nan 8.310 nan 0.000 0.458 5 V N 0.907 120.566 119.914 -0.426 0.000 2.932 5 V HA 0.666 4.786 4.120 -0.000 0.000 0.307 5 V C -2.066 173.893 176.094 -0.225 0.000 1.147 5 V CA -0.553 61.637 62.300 -0.183 0.000 0.951 5 V CB 2.256 34.065 31.823 -0.023 0.000 1.031 5 V HN 1.062 nan 8.190 nan 0.000 0.426 6 D N 4.840 125.148 120.400 -0.154 0.000 2.280 6 D HA 0.588 5.227 4.640 -0.000 0.000 0.236 6 D C -0.515 175.713 176.300 -0.120 0.000 1.082 6 D CA 0.311 54.228 54.000 -0.138 0.000 0.834 6 D CB 1.862 42.608 40.800 -0.090 0.000 1.100 6 D HN 0.659 nan 8.370 nan 0.000 0.486 7 I N 1.262 121.748 120.570 -0.139 0.000 2.689 7 I HA 0.372 4.542 4.170 -0.000 0.000 0.299 7 I C -1.243 174.885 176.117 0.019 0.000 1.059 7 I CA -0.554 60.690 61.300 -0.094 0.000 1.055 7 I CB 1.509 39.356 38.000 -0.255 0.000 1.243 7 I HN 0.186 nan 8.210 nan 0.000 0.425 8 Q N 3.883 123.749 119.800 0.110 0.000 2.413 8 Q HA 0.631 4.971 4.340 -0.000 0.000 0.276 8 Q C -0.907 175.189 176.000 0.161 0.000 1.099 8 Q CA -1.002 54.871 55.803 0.117 0.000 0.814 8 Q CB 2.416 31.186 28.738 0.053 0.000 1.379 8 Q HN 0.813 nan 8.270 nan 0.000 0.436 9 G N 1.684 110.474 108.800 -0.017 0.000 2.782 9 G HA2 0.400 4.359 3.960 -0.000 0.000 0.289 9 G HA3 0.400 4.359 3.960 -0.000 0.000 0.289 9 G C -0.835 173.801 174.900 -0.441 0.000 1.463 9 G CA -0.515 44.372 45.100 -0.355 0.000 1.019 9 G HN 0.603 nan 8.290 nan 0.000 0.536 10 N N 0.745 119.253 118.700 -0.320 0.000 2.491 10 N HA 0.276 5.016 4.740 -0.000 0.000 0.279 10 N C 0.398 175.881 175.510 -0.045 0.000 1.236 10 N CA -0.915 52.026 53.050 -0.181 0.000 0.982 10 N CB 1.197 39.634 38.487 -0.082 0.000 1.194 10 N HN 0.136 nan 8.380 nan 0.000 0.582 11 D N -0.918 119.510 120.400 0.047 0.000 2.264 11 D HA -0.110 4.530 4.640 -0.000 0.000 0.208 11 D C 0.601 176.894 176.300 -0.013 0.000 0.966 11 D CA 1.146 55.187 54.000 0.067 0.000 0.864 11 D CB -0.026 40.816 40.800 0.069 0.000 0.933 11 D HN 0.532 nan 8.370 nan 0.000 0.499 12 Q N -0.062 119.713 119.800 -0.043 0.000 2.431 12 Q HA 0.132 4.472 4.340 -0.000 0.000 0.210 12 Q C 0.695 176.620 176.000 -0.125 0.000 0.958 12 Q CA -0.160 55.605 55.803 -0.065 0.000 0.957 12 Q CB -0.393 28.315 28.738 -0.050 0.000 1.007 12 Q HN 0.194 nan 8.270 nan 0.000 0.511 13 M N 0.098 119.587 119.600 -0.184 0.000 2.297 13 M HA -0.336 4.144 4.480 -0.000 0.000 0.200 13 M C -1.517 174.559 176.300 -0.373 0.000 0.414 13 M CA 0.704 55.792 55.300 -0.353 0.000 0.449 13 M CB -0.759 31.630 32.600 -0.353 0.000 1.436 13 M HN 0.237 nan 8.290 nan 0.000 0.912 14 Q N 0.063 119.641 119.800 -0.371 0.000 2.379 14 Q HA 0.582 4.922 4.340 -0.000 0.000 0.278 14 Q C -1.282 174.560 176.000 -0.264 0.000 1.068 14 Q CA -0.819 54.817 55.803 -0.278 0.000 0.816 14 Q CB 1.786 30.456 28.738 -0.112 0.000 1.387 14 Q HN 0.289 nan 8.270 nan 0.000 0.413 15 F N 2.216 122.125 119.950 -0.067 0.000 2.385 15 F HA 0.151 4.678 4.527 -0.000 0.000 0.336 15 F C 1.272 177.089 175.800 0.029 0.000 1.100 15 F CA -1.072 56.933 58.000 0.009 0.000 1.116 15 F CB 0.781 39.881 39.000 0.167 0.000 1.166 15 F HN 0.523 nan 8.300 nan 0.000 0.511 16 N N 1.192 120.045 118.700 0.254 0.000 2.509 16 N HA 0.025 4.765 4.740 -0.000 0.000 0.239 16 N C -0.313 175.278 175.510 0.135 0.000 1.215 16 N CA 0.326 53.459 53.050 0.138 0.000 0.882 16 N CB 0.207 38.745 38.487 0.084 0.000 1.189 16 N HN 0.636 nan 8.380 nan 0.000 0.490 17 T N -0.245 114.427 114.554 0.196 0.000 2.942 17 T HA 0.150 4.500 4.350 -0.000 0.000 0.340 17 T C -1.571 173.302 174.700 0.289 0.000 1.857 17 T CA -0.549 61.661 62.100 0.183 0.000 1.044 17 T CB -0.212 68.731 68.868 0.126 0.000 1.817 17 T HN 0.387 nan 8.240 nan 0.000 0.518 18 N N 0.953 119.808 118.700 0.260 0.000 2.232 18 N HA 0.576 5.316 4.740 -0.000 0.000 0.240 18 N C -0.533 175.118 175.510 0.234 0.000 1.307 18 N CA 0.126 53.322 53.050 0.244 0.000 0.859 18 N CB 1.397 39.945 38.487 0.102 0.000 1.260 18 N HN 0.820 nan 8.380 nan 0.000 0.501 19 A N 0.525 123.540 122.820 0.324 0.000 2.437 19 A HA 0.701 5.021 4.320 -0.000 0.000 0.293 19 A C -1.465 176.274 177.584 0.259 0.000 1.038 19 A CA -0.579 51.627 52.037 0.281 0.000 0.708 19 A CB 0.945 20.033 19.000 0.147 0.000 1.251 19 A HN 0.205 nan 8.150 nan 0.000 0.409 20 I N 1.879 122.617 120.570 0.280 0.000 2.436 20 I HA 0.423 4.593 4.170 -0.000 0.000 0.289 20 I C -0.315 175.829 176.117 0.046 0.000 1.010 20 I CA -0.405 60.965 61.300 0.116 0.000 1.098 20 I CB 2.581 40.602 38.000 0.034 0.000 1.266 20 I HN 0.565 nan 8.210 nan 0.000 0.434 21 T N 5.497 120.046 114.554 -0.010 0.000 2.758 21 T HA 0.393 4.743 4.350 -0.000 0.000 0.285 21 T C -0.240 174.356 174.700 -0.174 0.000 0.981 21 T CA -0.429 61.643 62.100 -0.047 0.000 0.965 21 T CB 1.625 70.494 68.868 0.003 0.000 0.927 21 T HN 0.163 nan 8.240 nan 0.000 0.448 22 V N 4.104 123.867 119.914 -0.251 0.000 2.318 22 V HA 0.201 4.321 4.120 -0.000 0.000 0.271 22 V C 0.356 176.364 176.094 -0.143 0.000 1.030 22 V CA -0.930 61.137 62.300 -0.388 0.000 0.844 22 V CB 1.131 32.636 31.823 -0.530 0.000 1.015 22 V HN 0.820 nan 8.190 nan 0.000 0.460 23 D N 4.302 124.667 120.400 -0.058 0.000 2.450 23 D HA 0.027 4.667 4.640 -0.000 0.000 0.247 23 D C 1.214 177.506 176.300 -0.013 0.000 1.162 23 D CA 0.268 54.262 54.000 -0.010 0.000 0.879 23 D CB 1.076 41.889 40.800 0.022 0.000 1.163 23 D HN 0.494 nan 8.370 nan 0.000 0.472 24 K N 1.430 121.826 120.400 -0.007 0.000 2.211 24 K HA -0.146 4.174 4.320 -0.000 0.000 0.204 24 K C 1.921 178.521 176.600 -0.001 0.000 1.047 24 K CA 1.307 57.593 56.287 -0.002 0.000 0.935 24 K CB -0.046 32.458 32.500 0.007 0.000 0.728 24 K HN 0.461 nan 8.250 nan 0.000 0.452 25 S N 0.354 116.055 115.700 0.001 0.000 2.474 25 S HA -0.073 4.396 4.470 -0.000 0.000 0.235 25 S C 1.028 175.626 174.600 -0.003 0.000 0.997 25 S CA 0.121 58.321 58.200 0.000 0.000 0.949 25 S CB -0.606 62.594 63.200 0.001 0.000 0.766 25 S HN 0.182 nan 8.310 nan 0.000 0.517 26 c N 2.603 121.203 118.600 -0.000 0.000 2.637 26 c HA 0.416 4.986 4.570 -0.000 0.000 0.418 26 c C 1.716 175.792 174.090 -0.023 0.000 1.319 26 c CA -0.552 55.775 56.329 -0.004 0.000 1.949 26 c CB 0.640 43.171 42.510 0.035 0.000 2.639 26 c HN 0.462 nan 8.230 nan 0.000 0.594 27 K N 0.795 121.174 120.400 -0.036 0.000 2.044 27 K HA -0.011 4.309 4.320 -0.000 0.000 0.204 27 K C 0.933 177.492 176.600 -0.069 0.000 1.049 27 K CA 1.301 57.564 56.287 -0.041 0.000 0.945 27 K CB 0.011 32.489 32.500 -0.038 0.000 0.724 27 K HN 0.904 nan 8.250 nan 0.000 0.440 28 Q N -1.396 118.342 119.800 -0.102 0.000 2.456 28 Q HA 0.432 4.771 4.340 -0.000 0.000 0.283 28 Q C -1.256 174.611 176.000 -0.223 0.000 1.084 28 Q CA -0.936 54.754 55.803 -0.188 0.000 0.801 28 Q CB 1.622 30.267 28.738 -0.156 0.000 1.434 28 Q HN -0.036 nan 8.270 nan 0.000 0.419 29 F N 0.465 120.015 119.950 -0.667 0.000 2.546 29 F HA 0.608 5.135 4.527 -0.000 0.000 0.320 29 F C -1.072 174.419 175.800 -0.514 0.000 1.076 29 F CA -0.326 57.300 58.000 -0.624 0.000 0.928 29 F CB 2.622 41.145 39.000 -0.795 0.000 1.189 29 F HN 0.597 nan 8.300 nan 0.000 0.465 30 T N 4.490 118.422 114.554 -1.036 0.000 2.824 30 T HA 0.558 4.908 4.350 -0.000 0.000 0.282 30 T C -1.241 173.043 174.700 -0.693 0.000 0.993 30 T CA -0.545 61.183 62.100 -0.619 0.000 0.967 30 T CB 1.578 70.180 68.868 -0.443 0.000 0.960 30 T HN 0.335 nan 8.240 nan 0.000 0.441 31 V N 4.806 124.459 119.914 -0.434 0.000 2.384 31 V HA 0.412 4.532 4.120 -0.000 0.000 0.287 31 V C -0.395 175.446 176.094 -0.421 0.000 1.020 31 V CA -0.998 60.963 62.300 -0.564 0.000 0.850 31 V CB 1.408 32.580 31.823 -1.086 0.000 0.987 31 V HN 0.769 nan 8.190 nan 0.000 0.436 32 N N 4.670 123.160 118.700 -0.351 0.000 2.437 32 N HA 0.447 5.187 4.740 -0.000 0.000 0.259 32 N C -0.891 174.513 175.510 -0.177 0.000 0.983 32 N CA -0.420 52.501 53.050 -0.216 0.000 0.937 32 N CB 2.305 40.690 38.487 -0.170 0.000 1.122 32 N HN 0.475 nan 8.380 nan 0.000 0.499 33 L N 2.185 123.352 121.223 -0.094 0.000 2.317 33 L HA 0.541 4.881 4.340 -0.000 0.000 0.281 33 L C -0.079 176.830 176.870 0.064 0.000 1.024 33 L CA -0.273 54.571 54.840 0.007 0.000 0.810 33 L CB 1.221 43.344 42.059 0.106 0.000 1.240 33 L HN 0.580 nan 8.230 nan 0.000 0.427 34 S N 2.715 118.470 115.700 0.091 0.000 2.569 34 S HA 0.501 4.971 4.470 -0.000 0.000 0.280 34 S C -0.976 173.719 174.600 0.157 0.000 1.111 34 S CA -0.717 57.549 58.200 0.111 0.000 0.887 34 S CB 1.454 64.692 63.200 0.063 0.000 1.095 34 S HN 0.731 nan 8.310 nan 0.000 0.476 35 H N 3.135 122.265 119.070 0.099 0.000 2.632 35 H HA 0.405 4.961 4.556 -0.000 0.000 0.258 35 H C -2.240 173.128 175.328 0.066 0.000 1.278 35 H CA -2.077 54.037 56.048 0.110 0.000 1.352 35 H CB 1.581 31.402 29.762 0.099 0.000 1.418 35 H HN 0.527 nan 8.280 nan 0.000 0.513 36 P HA 0.043 nan 4.420 nan 0.000 0.247 36 P C 0.899 178.304 177.300 0.176 0.000 1.225 36 P CA 0.147 63.333 63.100 0.143 0.000 0.768 36 P CB 0.390 32.131 31.700 0.070 0.000 1.020 37 G N 0.735 109.752 108.800 0.361 0.000 2.516 37 G HA2 0.056 4.016 3.960 -0.000 0.000 0.276 37 G HA3 0.056 4.016 3.960 -0.000 0.000 0.276 37 G C 0.556 175.539 174.900 0.138 0.000 1.390 37 G CA -0.280 44.985 45.100 0.276 0.000 1.050 37 G HN 0.116 nan 8.290 nan 0.000 0.519 38 N N -1.998 116.745 118.700 0.071 0.000 2.360 38 N HA 0.180 4.920 4.740 -0.000 0.000 0.211 38 N C 0.436 175.919 175.510 -0.046 0.000 1.147 38 N CA -0.352 52.700 53.050 0.003 0.000 0.866 38 N CB 0.366 38.860 38.487 0.012 0.000 1.206 38 N HN 0.198 nan 8.380 nan 0.000 0.478 39 L N 3.046 124.243 121.223 -0.042 0.000 2.485 39 L HA 0.211 4.551 4.340 -0.000 0.000 0.275 39 L C -2.029 174.737 176.870 -0.174 0.000 1.207 39 L CA -1.497 53.296 54.840 -0.078 0.000 0.855 39 L CB -0.051 41.980 42.059 -0.047 0.000 1.114 39 L HN -0.032 nan 8.230 nan 0.000 0.485 40 P HA 0.051 nan 4.420 nan 0.000 0.274 40 P C 0.167 177.388 177.300 -0.132 0.000 1.256 40 P CA -0.607 62.418 63.100 -0.125 0.000 0.795 40 P CB 0.677 32.344 31.700 -0.056 0.000 1.038 41 K N 0.344 120.687 120.400 -0.094 0.000 2.173 41 K HA -0.212 4.108 4.320 -0.000 0.000 0.207 41 K C 1.534 178.186 176.600 0.087 0.000 1.046 41 K CA 1.710 57.982 56.287 -0.025 0.000 0.929 41 K CB -0.550 31.970 32.500 0.033 0.000 0.720 41 K HN 0.368 nan 8.250 nan 0.000 0.453 42 C N -0.405 118.954 119.300 0.098 0.000 2.413 42 C HA -0.113 4.347 4.460 -0.000 0.000 0.278 42 C C 2.614 177.767 174.990 0.271 0.000 1.224 42 C CA 0.862 60.005 59.018 0.209 0.000 1.732 42 C CB -0.593 27.222 27.740 0.124 0.000 2.050 42 C HN 0.345 nan 8.230 nan 0.000 0.463 43 V N -0.745 119.210 119.914 0.068 0.000 2.379 43 V HA -0.004 4.116 4.120 -0.000 0.000 0.243 43 V C 1.373 177.303 176.094 -0.272 0.000 1.035 43 V CA 1.479 63.785 62.300 0.010 0.000 1.035 43 V CB -0.377 31.450 31.823 0.007 0.000 0.673 43 V HN 0.461 nan 8.190 nan 0.000 0.457 44 M N 1.003 120.407 119.600 -0.326 0.000 2.963 44 M HA 0.501 4.981 4.480 -0.000 0.000 0.350 44 M C 0.351 176.277 176.300 -0.624 0.000 1.253 44 M CA -0.521 54.533 55.300 -0.409 0.000 0.856 44 M CB 0.083 32.600 32.600 -0.139 0.000 1.356 44 M HN 0.188 nan 8.290 nan 0.000 0.510 45 G N 0.483 108.845 108.800 -0.730 0.000 2.442 45 G HA2 0.445 4.405 3.960 -0.000 0.000 0.249 45 G HA3 0.445 4.405 3.960 -0.000 0.000 0.249 45 G C -0.771 173.966 174.900 -0.271 0.000 1.263 45 G CA -0.162 44.737 45.100 -0.334 0.000 0.846 45 G HN 0.594 nan 8.290 nan 0.000 0.555 46 H N 0.497 119.721 119.070 0.257 0.000 2.895 46 H HA 0.464 5.020 4.556 -0.000 0.000 0.373 46 H C -0.283 175.228 175.328 0.304 0.000 1.174 46 H CA -0.863 55.341 56.048 0.260 0.000 1.144 46 H CB 2.481 32.324 29.762 0.135 0.000 1.793 46 H HN 0.693 nan 8.280 nan 0.000 0.551 47 N N -0.105 118.880 118.700 0.475 0.000 2.647 47 N HA 0.168 4.908 4.740 -0.000 0.000 0.266 47 N C -1.726 174.076 175.510 0.487 0.000 1.373 47 N CA -0.913 52.386 53.050 0.414 0.000 0.807 47 N CB 1.770 40.446 38.487 0.315 0.000 1.513 47 N HN 0.639 nan 8.380 nan 0.000 0.505 48 W N 1.378 122.805 121.300 0.212 0.000 2.362 48 W HA 0.674 5.334 4.660 -0.000 0.000 0.316 48 W C -1.718 174.795 176.519 -0.010 0.000 1.024 48 W CA -0.530 56.887 57.345 0.120 0.000 1.270 48 W CB 0.985 30.457 29.460 0.020 0.000 1.273 48 W HN 0.361 nan 8.180 nan 0.000 0.424 49 V N 7.830 127.329 119.914 -0.692 0.000 2.495 49 V HA 0.472 4.592 4.120 -0.000 0.000 0.298 49 V C -0.802 174.510 176.094 -1.304 0.000 1.031 49 V CA -1.050 60.754 62.300 -0.827 0.000 0.871 49 V CB 1.294 32.684 31.823 -0.722 0.000 0.988 49 V HN 0.415 nan 8.190 nan 0.000 0.432 50 L N 4.978 125.659 121.223 -0.905 0.000 2.329 50 L HA 0.967 5.307 4.340 -0.000 0.000 0.279 50 L C -0.020 176.709 176.870 -0.235 0.000 1.014 50 L CA 0.603 55.035 54.840 -0.680 0.000 0.814 50 L CB 1.824 43.439 42.059 -0.740 0.000 1.257 50 L HN 0.993 nan 8.230 nan 0.000 0.424 51 S N 0.870 116.580 115.700 0.017 0.000 2.655 51 S HA 0.551 5.021 4.470 -0.000 0.000 0.266 51 S C -0.602 174.176 174.600 0.298 0.000 1.149 51 S CA -0.284 58.020 58.200 0.174 0.000 0.818 51 S CB 0.549 63.873 63.200 0.207 0.000 1.130 51 S HN 0.944 nan 8.310 nan 0.000 0.476 52 T N -0.637 114.053 114.554 0.226 0.000 2.918 52 T HA 0.606 4.956 4.350 -0.000 0.000 0.302 52 T C 1.703 176.426 174.700 0.038 0.000 1.045 52 T CA -0.172 61.975 62.100 0.080 0.000 1.114 52 T CB 0.721 69.580 68.868 -0.016 0.000 0.965 52 T HN 1.552 nan 8.240 nan 0.000 0.540 53 A N 2.446 125.252 122.820 -0.023 0.000 1.997 53 A HA 0.017 4.337 4.320 -0.000 0.000 0.221 53 A C 2.614 180.164 177.584 -0.057 0.000 1.172 53 A CA 2.000 54.013 52.037 -0.040 0.000 0.645 53 A CB -1.462 17.501 19.000 -0.061 0.000 0.813 53 A HN 1.285 nan 8.150 nan 0.000 0.454 54 A N -0.546 122.243 122.820 -0.052 0.000 1.969 54 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 54 A C 1.550 179.111 177.584 -0.038 0.000 1.169 54 A CA 1.653 53.661 52.037 -0.047 0.000 0.635 54 A CB -0.294 18.680 19.000 -0.043 0.000 0.810 54 A HN 0.481 nan 8.150 nan 0.000 0.445 55 D N -1.225 119.166 120.400 -0.015 0.000 2.349 55 D HA 0.057 4.697 4.640 -0.000 0.000 0.214 55 D C 1.623 177.906 176.300 -0.028 0.000 1.063 55 D CA 0.217 54.216 54.000 -0.002 0.000 0.847 55 D CB -0.009 40.816 40.800 0.042 0.000 0.933 55 D HN 0.546 nan 8.370 nan 0.000 0.513 56 M N 0.587 120.127 119.600 -0.100 0.000 2.084 56 M HA -0.315 4.165 4.480 -0.000 0.000 0.259 56 M C 2.220 178.315 176.300 -0.342 0.000 1.072 56 M CA 1.767 56.858 55.300 -0.347 0.000 1.107 56 M CB 0.087 32.391 32.600 -0.494 0.000 1.299 56 M HN -0.191 nan 8.290 nan 0.000 0.413 57 Q N 0.135 119.795 119.800 -0.235 0.000 2.062 57 Q HA -0.151 4.189 4.340 -0.000 0.000 0.209 57 Q C 1.853 177.785 176.000 -0.112 0.000 0.996 57 Q CA 2.703 58.404 55.803 -0.170 0.000 0.859 57 Q CB -1.166 27.502 28.738 -0.117 0.000 0.920 57 Q HN 0.716 nan 8.270 nan 0.000 0.415 58 G N -0.785 107.970 108.800 -0.075 0.000 2.446 58 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.217 58 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.217 58 G C 1.477 176.368 174.900 -0.016 0.000 1.168 58 G CA 1.162 46.240 45.100 -0.036 0.000 0.771 58 G HN 0.324 nan 8.290 nan 0.000 0.551 59 V N 0.460 120.373 119.914 -0.001 0.000 2.295 59 V HA -0.170 3.950 4.120 -0.000 0.000 0.246 59 V C 3.048 179.178 176.094 0.060 0.000 1.049 59 V CA 1.532 63.871 62.300 0.066 0.000 1.024 59 V CB -0.494 31.442 31.823 0.190 0.000 0.648 59 V HN 0.247 nan 8.190 nan 0.000 0.447 60 V N -0.044 119.861 119.914 -0.015 0.000 2.332 60 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 60 V C 2.554 178.638 176.094 -0.017 0.000 1.055 60 V CA 2.665 64.954 62.300 -0.018 0.000 1.038 60 V CB -1.038 30.702 31.823 -0.139 0.000 0.651 60 V HN 0.621 nan 8.190 nan 0.000 0.450 61 T N -0.621 113.913 114.554 -0.033 0.000 2.777 61 T HA -0.152 4.198 4.350 -0.000 0.000 0.266 61 T C 1.619 176.316 174.700 -0.005 0.000 1.040 61 T CA 1.539 63.623 62.100 -0.026 0.000 1.141 61 T CB -0.293 68.556 68.868 -0.032 0.000 0.868 61 T HN 0.504 nan 8.240 nan 0.000 0.444 62 D N 0.707 121.111 120.400 0.006 0.000 2.234 62 D HA 0.042 4.682 4.640 -0.000 0.000 0.205 62 D C 2.332 178.650 176.300 0.031 0.000 0.962 62 D CA 0.747 54.755 54.000 0.014 0.000 0.855 62 D CB -0.450 40.358 40.800 0.014 0.000 0.951 62 D HN 0.455 nan 8.370 nan 0.000 0.500 63 G N 1.435 110.266 108.800 0.052 0.000 2.421 63 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.216 63 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.216 63 G C 1.574 176.559 174.900 0.143 0.000 1.171 63 G CA 0.638 45.792 45.100 0.091 0.000 0.775 63 G HN 0.193 nan 8.290 nan 0.000 0.543 64 M N 0.918 120.571 119.600 0.089 0.000 2.144 64 M HA -0.074 4.406 4.480 -0.000 0.000 0.260 64 M C 2.607 178.969 176.300 0.103 0.000 1.067 64 M CA 1.927 57.273 55.300 0.076 0.000 1.095 64 M CB -0.089 32.486 32.600 -0.041 0.000 1.365 64 M HN 0.288 nan 8.290 nan 0.000 0.406 65 A N -0.904 121.945 122.820 0.048 0.000 1.970 65 A HA -0.053 4.267 4.320 -0.000 0.000 0.216 65 A C 2.051 179.637 177.584 0.004 0.000 1.170 65 A CA 1.562 53.611 52.037 0.020 0.000 0.645 65 A CB -0.657 18.346 19.000 0.004 0.000 0.816 65 A HN 0.592 nan 8.150 nan 0.000 0.447 66 S N -0.755 114.948 115.700 0.006 0.000 2.383 66 S HA 0.262 4.732 4.470 -0.000 0.000 0.229 66 S C 1.233 175.761 174.600 -0.120 0.000 1.030 66 S CA 1.009 59.184 58.200 -0.042 0.000 1.002 66 S CB -0.692 62.488 63.200 -0.033 0.000 0.829 66 S HN 1.847 nan 8.310 nan 0.000 0.467 67 G N 0.401 109.094 108.800 -0.179 0.000 2.690 67 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.686 67 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.686 67 G C 0.044 174.372 174.900 -0.953 0.000 1.277 67 G CA -0.267 44.586 45.100 -0.411 0.000 0.799 67 G HN 0.419 nan 8.290 nan 0.000 0.613 68 L N 0.396 120.904 121.223 -1.192 0.000 2.089 68 L HA -0.053 4.287 4.340 -0.000 0.000 0.213 68 L C 2.135 178.726 176.870 -0.465 0.000 1.079 68 L CA 3.214 57.449 54.840 -1.009 0.000 0.758 68 L CB -0.666 41.171 42.059 -0.370 0.000 0.891 68 L HN 0.706 nan 8.230 nan 0.000 0.433 69 D N -0.209 119.998 120.400 -0.320 0.000 2.158 69 D HA -0.162 4.478 4.640 -0.000 0.000 0.197 69 D C 1.378 177.583 176.300 -0.158 0.000 0.995 69 D CA 1.206 55.099 54.000 -0.178 0.000 0.846 69 D CB -0.007 40.710 40.800 -0.138 0.000 0.941 69 D HN 0.298 nan 8.370 nan 0.000 0.456 70 K N 0.899 121.173 120.400 -0.211 0.000 2.577 70 K HA 0.057 4.377 4.320 -0.000 0.000 0.210 70 K C -0.418 176.099 176.600 -0.139 0.000 1.048 70 K CA -0.117 56.083 56.287 -0.144 0.000 1.188 70 K CB 0.407 32.833 32.500 -0.123 0.000 0.910 70 K HN -0.020 nan 8.250 nan 0.000 0.483 71 D N 0.428 120.736 120.400 -0.154 0.000 2.811 71 D HA -0.223 4.417 4.640 -0.000 0.000 0.231 71 D C -0.842 175.474 176.300 0.027 0.000 1.157 71 D CA 0.627 54.602 54.000 -0.041 0.000 0.716 71 D CB -1.720 39.087 40.800 0.011 0.000 1.077 71 D HN 0.304 nan 8.370 nan 0.000 0.428 72 Y N -2.278 117.999 120.300 -0.038 0.000 3.001 72 Y HA -0.258 4.292 4.550 -0.000 0.000 0.207 72 Y C 0.342 176.217 175.900 -0.042 0.000 1.231 72 Y CA 0.612 58.676 58.100 -0.060 0.000 1.024 72 Y CB -1.186 37.225 38.460 -0.081 0.000 1.267 72 Y HN 0.339 nan 8.280 nan 0.000 0.501 73 L N 0.367 121.604 121.223 0.023 0.000 2.505 73 L HA 0.283 4.623 4.340 -0.000 0.000 0.266 73 L C 0.024 176.876 176.870 -0.029 0.000 0.954 73 L CA -1.107 53.724 54.840 -0.016 0.000 0.852 73 L CB 2.126 44.109 42.059 -0.126 0.000 1.282 73 L HN 0.084 nan 8.230 nan 0.000 0.403 74 K N 4.382 124.777 120.400 -0.007 0.000 2.447 74 K HA 0.197 4.517 4.320 -0.000 0.000 0.281 74 K C -2.289 174.304 176.600 -0.012 0.000 1.031 74 K CA -1.081 55.203 56.287 -0.007 0.000 1.019 74 K CB 0.745 33.249 32.500 0.007 0.000 0.918 74 K HN 0.163 nan 8.250 nan 0.000 0.476 75 P HA -0.073 nan 4.420 nan 0.000 0.264 75 P C -1.031 176.278 177.300 0.015 0.000 1.183 75 P CA 0.457 63.556 63.100 -0.000 0.000 0.763 75 P CB 0.343 32.043 31.700 -0.001 0.000 0.807 76 D N -0.435 119.985 120.400 0.033 0.000 2.811 76 D HA -0.199 4.441 4.640 -0.000 0.000 0.231 76 D C 0.043 176.367 176.300 0.040 0.000 1.157 76 D CA 1.018 55.045 54.000 0.045 0.000 0.716 76 D CB -0.912 39.910 40.800 0.036 0.000 1.077 76 D HN 0.495 nan 8.370 nan 0.000 0.428 77 D N 0.485 120.907 120.400 0.037 0.000 2.434 77 D HA 0.019 4.658 4.640 -0.000 0.000 0.252 77 D C 1.380 177.709 176.300 0.049 0.000 1.185 77 D CA 0.704 54.726 54.000 0.037 0.000 0.886 77 D CB 0.937 41.757 40.800 0.033 0.000 1.148 77 D HN 0.180 nan 8.370 nan 0.000 0.483 78 S N 4.353 120.079 115.700 0.043 0.000 2.402 78 S HA -0.146 4.324 4.470 -0.000 0.000 0.229 78 S C 1.660 176.291 174.600 0.052 0.000 1.021 78 S CA 0.464 58.691 58.200 0.046 0.000 0.974 78 S CB -0.046 63.177 63.200 0.038 0.000 0.800 78 S HN 0.558 nan 8.310 nan 0.000 0.484 79 R N 0.873 121.405 120.500 0.054 0.000 2.285 79 R HA 0.125 4.465 4.340 -0.000 0.000 0.213 79 R C -0.206 176.138 176.300 0.073 0.000 1.068 79 R CA 0.427 56.566 56.100 0.064 0.000 1.004 79 R CB -0.396 29.942 30.300 0.063 0.000 0.873 79 R HN 0.294 nan 8.270 nan 0.000 0.467 80 V N 1.947 121.900 119.914 0.066 0.000 2.389 80 V HA 0.068 4.187 4.120 -0.000 0.000 0.264 80 V C 1.433 177.545 176.094 0.030 0.000 1.049 80 V CA -0.025 62.307 62.300 0.054 0.000 0.932 80 V CB 1.130 33.003 31.823 0.085 0.000 1.011 80 V HN 0.177 nan 8.190 nan 0.000 0.475 81 I N 3.337 123.885 120.570 -0.037 0.000 2.353 81 I HA 0.168 4.338 4.170 -0.000 0.000 0.248 81 I C 1.107 177.137 176.117 -0.144 0.000 1.119 81 I CA 1.287 62.532 61.300 -0.091 0.000 1.417 81 I CB 0.073 37.963 38.000 -0.183 0.000 1.078 81 I HN 0.732 nan 8.210 nan 0.000 0.421 82 A N -0.128 122.581 122.820 -0.185 0.000 2.597 82 A HA 0.680 5.000 4.320 -0.000 0.000 0.292 82 A C -1.411 176.161 177.584 -0.020 0.000 1.057 82 A CA -0.488 51.453 52.037 -0.160 0.000 0.674 82 A CB 1.022 19.817 19.000 -0.343 0.000 1.278 82 A HN 0.469 nan 8.150 nan 0.000 0.416 83 H N -1.816 117.306 119.070 0.086 0.000 3.024 83 H HA 0.744 5.299 4.556 -0.000 0.000 0.324 83 H C -0.282 175.161 175.328 0.193 0.000 1.347 83 H CA -0.095 56.039 56.048 0.143 0.000 1.182 83 H CB 0.449 30.229 29.762 0.030 0.000 1.889 83 H HN 1.121 nan 8.280 nan 0.000 0.528 84 T N -1.134 113.679 114.554 0.432 0.000 2.888 84 T HA 0.534 4.884 4.350 -0.000 0.000 0.283 84 T C -0.051 174.886 174.700 0.396 0.000 1.013 84 T CA -1.162 61.128 62.100 0.317 0.000 0.938 84 T CB 0.948 69.981 68.868 0.276 0.000 1.298 84 T HN 0.636 nan 8.240 nan 0.000 0.580 85 K N -0.240 120.317 120.400 0.263 0.000 2.109 85 K HA 0.493 4.813 4.320 -0.000 0.000 0.243 85 K C -0.671 176.062 176.600 0.221 0.000 1.006 85 K CA -0.945 55.476 56.287 0.223 0.000 0.917 85 K CB 0.814 33.408 32.500 0.156 0.000 1.081 85 K HN 0.389 nan 8.250 nan 0.000 0.468 86 L N 2.912 124.251 121.223 0.193 0.000 2.369 86 L HA 0.236 4.576 4.340 -0.000 0.000 0.279 86 L C -0.284 176.696 176.870 0.184 0.000 1.108 86 L CA 0.180 55.154 54.840 0.224 0.000 0.852 86 L CB -0.198 41.996 42.059 0.225 0.000 1.169 86 L HN 0.476 nan 8.230 nan 0.000 0.452 87 I N 1.816 122.510 120.570 0.206 0.000 2.648 87 I HA 0.919 5.089 4.170 -0.000 0.000 0.304 87 I C 0.317 176.490 176.117 0.094 0.000 1.009 87 I CA -0.629 60.763 61.300 0.154 0.000 1.114 87 I CB 1.841 39.952 38.000 0.186 0.000 1.293 87 I HN 0.585 nan 8.210 nan 0.000 0.449 88 G N 1.851 110.631 108.800 -0.033 0.000 2.887 88 G HA2 0.388 4.348 3.960 -0.000 0.000 0.277 88 G HA3 0.388 4.348 3.960 -0.000 0.000 0.277 88 G C -0.677 173.938 174.900 -0.475 0.000 1.346 88 G CA -0.784 44.152 45.100 -0.273 0.000 1.058 88 G HN 0.789 nan 8.290 nan 0.000 0.535 89 S N -1.102 114.192 115.700 -0.677 0.000 2.573 89 S HA 0.335 4.805 4.470 -0.000 0.000 0.297 89 S C 1.805 176.325 174.600 -0.133 0.000 1.280 89 S CA 1.519 59.449 58.200 -0.449 0.000 1.061 89 S CB -0.253 62.794 63.200 -0.255 0.000 0.812 89 S HN 2.379 nan 8.310 nan 0.000 0.500 90 G N 3.608 112.407 108.800 -0.001 0.000 2.353 90 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.258 90 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.258 90 G C 0.130 175.054 174.900 0.040 0.000 1.013 90 G CA 0.726 45.844 45.100 0.030 0.000 0.622 90 G HN 0.778 nan 8.290 nan 0.000 0.535 91 E N 0.175 120.396 120.200 0.034 0.000 2.397 91 E HA 0.540 4.890 4.350 -0.000 0.000 0.254 91 E C 0.232 176.883 176.600 0.085 0.000 1.231 91 E CA 0.358 56.788 56.400 0.050 0.000 0.954 91 E CB 0.672 30.397 29.700 0.042 0.000 1.024 91 E HN 0.383 nan 8.360 nan 0.000 0.481 92 K N 0.485 120.928 120.400 0.072 0.000 2.556 92 K HA 0.380 4.700 4.320 -0.000 0.000 0.274 92 K C -2.147 174.489 176.600 0.061 0.000 0.966 92 K CA -0.471 55.857 56.287 0.069 0.000 0.865 92 K CB 2.109 34.634 32.500 0.042 0.000 1.444 92 K HN 0.411 nan 8.250 nan 0.000 0.433 93 D N 0.149 120.582 120.400 0.055 0.000 2.685 93 D HA 0.525 5.165 4.640 -0.000 0.000 0.236 93 D C -1.694 174.615 176.300 0.014 0.000 1.233 93 D CA -0.215 53.812 54.000 0.046 0.000 0.760 93 D CB 2.006 42.858 40.800 0.086 0.000 1.410 93 D HN 0.481 nan 8.370 nan 0.000 0.439 94 S N -0.031 115.666 115.700 -0.006 0.000 2.661 94 S HA 0.854 5.324 4.470 -0.000 0.000 0.285 94 S C -1.628 172.953 174.600 -0.031 0.000 1.138 94 S CA -0.719 57.449 58.200 -0.052 0.000 0.855 94 S CB 1.989 65.138 63.200 -0.085 0.000 1.136 94 S HN 0.570 nan 8.310 nan 0.000 0.484 95 V N 1.144 121.028 119.914 -0.051 0.000 2.969 95 V HA 0.756 4.876 4.120 -0.000 0.000 0.304 95 V C -1.499 174.614 176.094 0.031 0.000 1.192 95 V CA -0.055 62.247 62.300 0.004 0.000 0.962 95 V CB 2.307 34.160 31.823 0.050 0.000 1.045 95 V HN 0.921 nan 8.190 nan 0.000 0.428 96 T N 6.816 121.407 114.554 0.062 0.000 2.861 96 T HA 0.814 5.164 4.350 -0.000 0.000 0.287 96 T C -1.033 173.781 174.700 0.190 0.000 1.003 96 T CA -0.151 61.978 62.100 0.048 0.000 0.977 96 T CB 1.187 70.015 68.868 -0.067 0.000 0.996 96 T HN 0.787 nan 8.240 nan 0.000 0.448 97 F N -0.529 119.429 119.950 0.012 0.000 2.640 97 F HA 0.802 5.328 4.527 -0.000 0.000 0.324 97 F C -0.957 174.865 175.800 0.037 0.000 1.077 97 F CA -1.757 56.260 58.000 0.028 0.000 0.965 97 F CB 0.467 39.498 39.000 0.053 0.000 1.351 97 F HN 0.230 nan 8.300 nan 0.000 0.487 98 D N 1.062 121.543 120.400 0.135 0.000 2.316 98 D HA 0.346 4.986 4.640 -0.000 0.000 0.245 98 D C 1.116 177.447 176.300 0.051 0.000 1.171 98 D CA -0.180 53.836 54.000 0.026 0.000 0.856 98 D CB 1.792 42.626 40.800 0.057 0.000 1.090 98 D HN 0.472 nan 8.370 nan 0.000 0.476 99 V N 2.503 122.374 119.914 -0.071 0.000 2.527 99 V HA -0.314 3.806 4.120 -0.000 0.000 0.255 99 V C 2.303 178.420 176.094 0.039 0.000 1.081 99 V CA 2.216 64.494 62.300 -0.036 0.000 1.092 99 V CB -0.781 31.004 31.823 -0.064 0.000 0.673 99 V HN 0.677 nan 8.190 nan 0.000 0.470 100 S N 0.414 116.138 115.700 0.041 0.000 2.370 100 S HA -0.304 4.166 4.470 -0.000 0.000 0.226 100 S C 1.869 176.515 174.600 0.076 0.000 1.033 100 S CA 1.642 59.873 58.200 0.052 0.000 1.011 100 S CB -0.558 62.668 63.200 0.043 0.000 0.852 100 S HN 0.653 nan 8.310 nan 0.000 0.457 101 K N 0.917 121.377 120.400 0.100 0.000 2.218 101 K HA 0.003 4.323 4.320 -0.000 0.000 0.205 101 K C 0.485 177.141 176.600 0.093 0.000 1.046 101 K CA 0.694 57.042 56.287 0.102 0.000 0.933 101 K CB -0.605 31.968 32.500 0.123 0.000 0.728 101 K HN 0.444 nan 8.250 nan 0.000 0.454 102 L N 1.826 123.092 121.223 0.073 0.000 2.395 102 L HA 0.125 4.465 4.340 -0.000 0.000 0.269 102 L C 0.080 177.053 176.870 0.171 0.000 1.133 102 L CA -0.399 54.474 54.840 0.055 0.000 0.812 102 L CB 0.801 42.829 42.059 -0.051 0.000 1.125 102 L HN 0.064 nan 8.230 nan 0.000 0.452 103 K N 1.957 122.538 120.400 0.302 0.000 2.559 103 K HA 0.349 4.668 4.320 -0.000 0.000 0.249 103 K C -0.584 176.125 176.600 0.181 0.000 0.958 103 K CA -0.748 55.654 56.287 0.192 0.000 0.901 103 K CB 1.802 34.389 32.500 0.146 0.000 1.124 103 K HN 0.471 nan 8.250 nan 0.000 0.437 104 E N 1.880 122.156 120.200 0.127 0.000 2.696 104 E HA -0.103 4.247 4.350 -0.000 0.000 0.270 104 E C 0.794 177.430 176.600 0.059 0.000 0.958 104 E CA 2.199 58.656 56.400 0.094 0.000 0.964 104 E CB 0.100 29.837 29.700 0.061 0.000 0.948 104 E HN 0.909 nan 8.360 nan 0.000 0.472 105 G N 3.343 112.167 108.800 0.041 0.000 2.308 105 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.221 105 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.221 105 G C 0.289 175.165 174.900 -0.040 0.000 1.032 105 G CA 0.287 45.390 45.100 0.004 0.000 0.623 105 G HN 0.666 nan 8.290 nan 0.000 0.506 106 E N 0.965 121.114 120.200 -0.085 0.000 2.345 106 E HA 0.575 4.925 4.350 -0.000 0.000 0.259 106 E C 0.219 176.616 176.600 -0.338 0.000 1.117 106 E CA -0.432 55.828 56.400 -0.233 0.000 0.913 106 E CB 0.389 29.882 29.700 -0.344 0.000 1.057 106 E HN 0.456 nan 8.360 nan 0.000 0.432 107 Q N 1.704 121.294 119.800 -0.350 0.000 2.256 107 Q HA 0.261 4.601 4.340 -0.000 0.000 0.254 107 Q C -1.430 174.341 176.000 -0.383 0.000 0.916 107 Q CA -0.260 55.391 55.803 -0.255 0.000 0.932 107 Q CB 1.013 29.671 28.738 -0.134 0.000 1.207 107 Q HN 0.407 nan 8.270 nan 0.000 0.426 108 Y N 1.560 121.881 120.300 0.034 0.000 2.409 108 Y HA 0.467 5.017 4.550 -0.000 0.000 0.343 108 Y C -0.173 175.763 175.900 0.060 0.000 0.973 108 Y CA -0.815 57.315 58.100 0.049 0.000 1.064 108 Y CB 1.499 39.996 38.460 0.062 0.000 1.207 108 Y HN 0.435 nan 8.280 nan 0.000 0.452 109 M N 5.039 124.786 119.600 0.246 0.000 2.393 109 M HA 0.424 4.904 4.480 -0.000 0.000 0.316 109 M C -1.155 175.275 176.300 0.217 0.000 1.087 109 M CA -0.740 54.658 55.300 0.164 0.000 0.937 109 M CB 1.768 34.439 32.600 0.118 0.000 1.668 109 M HN 0.634 nan 8.290 nan 0.000 0.438 110 F N 1.917 121.885 119.950 0.030 0.000 2.538 110 F HA 0.977 5.504 4.527 -0.000 0.000 0.325 110 F C -1.188 174.545 175.800 -0.111 0.000 1.066 110 F CA -1.254 56.476 58.000 -0.450 0.000 0.946 110 F CB 1.318 39.923 39.000 -0.658 0.000 1.199 110 F HN 0.554 nan 8.300 nan 0.000 0.473 111 F N 0.030 119.988 119.950 0.013 0.000 2.900 111 F HA 0.513 5.040 4.527 -0.000 0.000 0.321 111 F C -1.530 174.468 175.800 0.331 0.000 1.160 111 F CA -2.007 56.145 58.000 0.255 0.000 0.890 111 F CB 0.181 39.222 39.000 0.068 0.000 1.334 111 F HN 0.866 nan 8.300 nan 0.000 0.459 112 C N 1.500 121.134 119.300 0.557 0.000 2.350 112 C HA 0.655 5.115 4.460 -0.000 0.000 0.348 112 C C 1.405 176.651 174.990 0.427 0.000 1.260 112 C CA 0.635 59.904 59.018 0.419 0.000 1.966 112 C CB 0.570 28.511 27.740 0.334 0.000 2.380 112 C HN 1.084 nan 8.230 nan 0.000 0.535 113 T N 2.179 116.935 114.554 0.337 0.000 3.206 113 T HA 0.188 4.537 4.350 -0.000 0.000 0.253 113 T C 0.034 174.763 174.700 0.049 0.000 1.042 113 T CA -0.207 62.044 62.100 0.252 0.000 0.931 113 T CB -0.467 68.544 68.868 0.238 0.000 1.029 113 T HN 0.623 nan 8.240 nan 0.000 0.564 114 F N 3.392 123.265 119.950 -0.128 0.000 2.456 114 F HA 0.407 4.934 4.527 -0.000 0.000 0.358 114 F C -2.369 173.047 175.800 -0.640 0.000 1.095 114 F CA -2.739 54.917 58.000 -0.573 0.000 1.216 114 F CB 0.578 39.236 39.000 -0.570 0.000 1.125 114 F HN -0.038 nan 8.300 nan 0.000 0.549 115 P HA 0.032 nan 4.420 nan 0.000 0.257 115 P C 0.488 177.695 177.300 -0.154 0.000 1.153 115 P CA 2.010 64.783 63.100 -0.545 0.000 0.762 115 P CB 0.031 31.308 31.700 -0.705 0.000 0.743 116 G N 2.391 111.169 108.800 -0.036 0.000 2.234 116 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.260 116 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.260 116 G C 1.039 176.078 174.900 0.233 0.000 0.987 116 G CA 0.402 45.558 45.100 0.093 0.000 0.625 116 G HN 0.675 nan 8.290 nan 0.000 0.532 117 H N 0.813 119.946 119.070 0.105 0.000 2.436 117 H HA 0.027 4.583 4.556 -0.000 0.000 0.294 117 H C 2.937 178.288 175.328 0.039 0.000 1.048 117 H CA 1.181 57.273 56.048 0.073 0.000 1.353 117 H CB 0.139 29.976 29.762 0.124 0.000 1.414 117 H HN 0.634 nan 8.280 nan 0.000 0.536 118 S N 1.200 117.010 115.700 0.182 0.000 2.419 118 S HA -0.195 4.274 4.470 -0.000 0.000 0.235 118 S C 2.365 176.991 174.600 0.043 0.000 1.019 118 S CA 0.717 58.984 58.200 0.111 0.000 0.982 118 S CB -0.342 62.869 63.200 0.018 0.000 0.789 118 S HN 0.449 nan 8.310 nan 0.000 0.490 119 A N 1.479 124.321 122.820 0.036 0.000 1.917 119 A HA 0.031 4.351 4.320 -0.000 0.000 0.219 119 A C 2.307 179.895 177.584 0.006 0.000 1.182 119 A CA 1.730 53.773 52.037 0.010 0.000 0.633 119 A CB -0.583 18.427 19.000 0.017 0.000 0.819 119 A HN 0.587 nan 8.150 nan 0.000 0.448 120 L N -2.253 118.975 121.223 0.008 0.000 2.577 120 L HA 0.267 4.607 4.340 -0.000 0.000 0.225 120 L C 0.476 177.349 176.870 0.004 0.000 1.053 120 L CA 0.009 54.843 54.840 -0.011 0.000 0.866 120 L CB 0.107 42.137 42.059 -0.048 0.000 1.132 120 L HN 0.307 nan 8.230 nan 0.000 0.486 121 M N 3.017 122.613 119.600 -0.006 0.000 2.435 121 M HA 0.213 4.693 4.480 -0.000 0.000 0.344 121 M C -0.672 175.820 176.300 0.320 0.000 1.329 121 M CA 0.217 55.535 55.300 0.031 0.000 1.320 121 M CB 0.188 32.551 32.600 -0.395 0.000 1.309 121 M HN -0.027 nan 8.290 nan 0.000 0.451 122 K N 1.694 122.271 120.400 0.296 0.000 2.625 122 K HA 0.853 5.173 4.320 -0.000 0.000 0.284 122 K C -1.455 174.960 176.600 -0.308 0.000 0.984 122 K CA -0.632 55.690 56.287 0.060 0.000 0.865 122 K CB 1.444 33.965 32.500 0.036 0.000 1.468 122 K HN 0.573 nan 8.250 nan 0.000 0.407 123 G N -0.073 108.172 108.800 -0.926 0.000 2.548 123 G HA2 0.550 4.510 3.960 -0.000 0.000 0.301 123 G HA3 0.550 4.510 3.960 -0.000 0.000 0.301 123 G C -1.476 172.987 174.900 -0.729 0.000 1.349 123 G CA -0.254 44.305 45.100 -0.902 0.000 0.792 123 G HN 0.929 nan 8.290 nan 0.000 0.481 124 T N -1.691 112.741 114.554 -0.204 0.000 2.859 124 T HA 0.701 5.051 4.350 -0.000 0.000 0.281 124 T C -0.529 174.354 174.700 0.305 0.000 1.005 124 T CA -0.624 61.505 62.100 0.048 0.000 1.025 124 T CB 1.839 70.738 68.868 0.051 0.000 0.977 124 T HN 0.824 nan 8.240 nan 0.000 0.458 125 L N 2.484 123.907 121.223 0.332 0.000 2.319 125 L HA 0.618 4.958 4.340 -0.000 0.000 0.281 125 L C -0.709 176.299 176.870 0.229 0.000 1.005 125 L CA -0.269 54.758 54.840 0.311 0.000 0.828 125 L CB 1.595 43.858 42.059 0.340 0.000 1.227 125 L HN 0.854 nan 8.230 nan 0.000 0.415 126 T N 5.575 120.213 114.554 0.140 0.000 2.855 126 T HA 0.366 4.716 4.350 -0.000 0.000 0.281 126 T C -0.680 174.057 174.700 0.061 0.000 1.007 126 T CA -0.439 61.732 62.100 0.118 0.000 1.009 126 T CB 1.814 70.731 68.868 0.081 0.000 0.983 126 T HN 0.398 nan 8.240 nan 0.000 0.455 127 L N 5.046 126.324 121.223 0.092 0.000 2.314 127 L HA 0.461 4.801 4.340 -0.000 0.000 0.275 127 L C 0.210 177.103 176.870 0.037 0.000 1.068 127 L CA -0.361 54.508 54.840 0.049 0.000 0.894 127 L CB -0.248 41.871 42.059 0.099 0.000 1.275 127 L HN 0.762 nan 8.230 nan 0.000 0.432 128 K N 0.000 120.408 120.400 0.013 0.000 2.780 128 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 128 K CA 0.000 56.296 56.287 0.016 0.000 0.838 128 K CB 0.000 32.509 32.500 0.015 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543