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 3gmw_1_D DATA FIRST_RESID 2 DATA SEQUENCE SGFSAEKYEQ IQFGMTFDEV WEIGGGEAAc DTGGVIGDSI LcFTESGDYA DATA SEQUENCE PYGGFSFTDE GELWSKRNEY LYKAKTPSVK LSHYNRTALG MTEAQLWAAV DATA SEQUENCE PKDScVSQGE SYPNWPAKTG FEEKYYcAAA TGLFPPSASF HLTDGVLTYR DATA SEQUENCE YQRSLT 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.600 174.600 -0.000 0.000 1.055 2 S CA 0.000 58.193 58.200 -0.011 0.000 1.107 2 S CB 0.000 63.196 63.200 -0.008 0.000 0.593 3 G N 1.278 110.094 108.800 0.027 0.000 2.558 3 G HA2 0.359 4.319 3.960 -0.000 0.000 0.218 3 G HA3 0.359 4.319 3.960 -0.000 0.000 0.218 3 G C 0.025 174.985 174.900 0.100 0.000 1.567 3 G CA 0.320 45.451 45.100 0.052 0.000 0.950 3 G HN 0.344 nan 8.290 nan 0.000 0.517 4 F N 1.406 121.341 119.950 -0.025 0.000 2.403 4 F HA 0.619 5.146 4.527 -0.000 0.000 0.326 4 F C 0.299 176.088 175.800 -0.019 0.000 1.081 4 F CA -0.766 57.222 58.000 -0.021 0.000 1.041 4 F CB 2.053 41.051 39.000 -0.002 0.000 1.234 4 F HN 0.493 nan 8.300 nan 0.000 0.503 5 S N 2.219 117.237 115.700 -1.137 0.000 2.615 5 S HA 0.591 5.061 4.470 -0.000 0.000 0.268 5 S C -0.067 174.029 174.600 -0.841 0.000 1.146 5 S CA -0.377 57.389 58.200 -0.724 0.000 0.818 5 S CB 0.642 63.626 63.200 -0.359 0.000 1.111 5 S HN 1.147 nan 8.310 nan 0.000 0.465 6 A N 0.702 123.189 122.820 -0.555 0.000 1.972 6 A HA -0.039 4.281 4.320 -0.000 0.000 0.219 6 A C 1.938 179.409 177.584 -0.189 0.000 1.169 6 A CA 2.333 54.078 52.037 -0.487 0.000 0.635 6 A CB -1.217 17.373 19.000 -0.684 0.000 0.810 6 A HN 0.966 nan 8.150 nan 0.000 0.446 7 E N 0.400 120.487 120.200 -0.188 0.000 2.072 7 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 7 E C 1.847 178.405 176.600 -0.070 0.000 0.985 7 E CA 1.725 58.078 56.400 -0.078 0.000 0.801 7 E CB -0.268 29.386 29.700 -0.076 0.000 0.750 7 E HN 0.609 nan 8.360 nan 0.000 0.452 8 K N -0.886 119.422 120.400 -0.154 0.000 2.097 8 K HA -0.174 4.146 4.320 -0.000 0.000 0.206 8 K C 2.128 178.748 176.600 0.032 0.000 1.049 8 K CA 1.379 57.616 56.287 -0.084 0.000 0.933 8 K CB -0.410 32.031 32.500 -0.099 0.000 0.717 8 K HN 0.212 nan 8.250 nan 0.000 0.442 9 Y N 2.113 122.354 120.300 -0.099 0.000 2.224 9 Y HA -0.227 4.323 4.550 0.000 0.000 0.289 9 Y C 1.666 177.608 175.900 0.071 0.000 1.146 9 Y CA 1.622 59.811 58.100 0.148 0.000 1.182 9 Y CB 0.129 38.669 38.460 0.134 0.000 0.983 9 Y HN 0.094 nan 8.280 nan 0.000 0.524 10 E N -0.375 119.923 120.200 0.164 0.000 2.152 10 E HA -0.212 4.137 4.350 -0.000 0.000 0.192 10 E C 2.068 178.651 176.600 -0.029 0.000 0.983 10 E CA 1.146 57.590 56.400 0.072 0.000 0.818 10 E CB -0.107 29.675 29.700 0.138 0.000 0.758 10 E HN 0.638 nan 8.360 nan 0.000 0.467 11 Q N 0.425 120.204 119.800 -0.036 0.000 2.181 11 Q HA -0.086 4.254 4.340 -0.000 0.000 0.205 11 Q C 0.493 176.418 176.000 -0.125 0.000 0.980 11 Q CA 0.574 56.338 55.803 -0.065 0.000 0.862 11 Q CB -0.174 28.532 28.738 -0.055 0.000 0.905 11 Q HN 0.300 nan 8.270 nan 0.000 0.429 12 I N 1.617 122.065 120.570 -0.203 0.000 2.683 12 I HA -0.091 4.079 4.170 -0.000 0.000 0.286 12 I C 0.126 176.033 176.117 -0.351 0.000 1.175 12 I CA 0.269 61.377 61.300 -0.320 0.000 1.429 12 I CB 0.434 38.130 38.000 -0.507 0.000 1.371 12 I HN 0.105 nan 8.210 nan 0.000 0.569 13 Q N 4.961 124.582 119.800 -0.298 0.000 2.365 13 Q HA 0.482 4.822 4.340 -0.000 0.000 0.269 13 Q C -0.997 174.816 176.000 -0.311 0.000 1.061 13 Q CA -0.696 54.947 55.803 -0.266 0.000 0.816 13 Q CB 1.640 30.332 28.738 -0.076 0.000 1.325 13 Q HN 0.308 nan 8.270 nan 0.000 0.446 14 F N 1.530 121.391 119.950 -0.149 0.000 2.629 14 F HA 0.212 4.739 4.527 -0.000 0.000 0.377 14 F C 1.761 177.340 175.800 -0.367 0.000 1.101 14 F CA 1.894 59.660 58.000 -0.390 0.000 1.301 14 F CB 0.246 39.015 39.000 -0.385 0.000 1.062 14 F HN 0.795 nan 8.300 nan 0.000 0.583 15 G N 2.211 110.784 108.800 -0.380 0.000 2.241 15 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.244 15 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.244 15 G C 0.393 175.372 174.900 0.131 0.000 0.998 15 G CA -0.085 45.075 45.100 0.100 0.000 0.621 15 G HN 0.509 nan 8.290 nan 0.000 0.519 16 M N 2.106 121.734 119.600 0.047 0.000 2.245 16 M HA 0.390 4.870 4.480 -0.000 0.000 0.330 16 M C 1.564 177.980 176.300 0.195 0.000 1.098 16 M CA 0.960 56.310 55.300 0.082 0.000 1.172 16 M CB 0.539 33.139 32.600 0.001 0.000 1.467 16 M HN 0.500 nan 8.290 nan 0.000 0.454 17 T N -1.060 113.587 114.554 0.156 0.000 2.847 17 T HA 0.198 4.548 4.350 -0.000 0.000 0.279 17 T C 0.712 175.443 174.700 0.052 0.000 0.984 17 T CA -0.682 61.502 62.100 0.140 0.000 0.988 17 T CB 0.610 69.526 68.868 0.081 0.000 1.040 17 T HN 0.587 nan 8.240 nan 0.000 0.528 18 F N 1.164 120.837 119.950 -0.463 0.000 2.091 18 F HA -0.130 4.397 4.527 -0.000 0.000 0.299 18 F C 1.889 177.550 175.800 -0.233 0.000 1.103 18 F CA 2.066 59.595 58.000 -0.786 0.000 1.228 18 F CB -0.448 38.054 39.000 -0.830 0.000 0.984 18 F HN 0.595 nan 8.300 nan 0.000 0.477 19 D N 0.065 120.542 120.400 0.129 0.000 2.178 19 D HA -0.143 4.497 4.640 -0.000 0.000 0.202 19 D C 2.179 178.531 176.300 0.085 0.000 0.974 19 D CA 1.297 55.376 54.000 0.130 0.000 0.841 19 D CB -0.313 40.542 40.800 0.092 0.000 0.953 19 D HN 0.513 nan 8.370 nan 0.000 0.478 20 E N 0.120 120.346 120.200 0.042 0.000 2.047 20 E HA -0.091 4.258 4.350 -0.000 0.000 0.191 20 E C 2.302 178.883 176.600 -0.032 0.000 0.987 20 E CA 0.505 56.915 56.400 0.017 0.000 0.799 20 E CB 0.182 29.893 29.700 0.019 0.000 0.752 20 E HN 0.048 nan 8.360 nan 0.000 0.449 21 V N 1.371 121.247 119.914 -0.064 0.000 2.287 21 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 21 V C 2.018 177.999 176.094 -0.188 0.000 1.053 21 V CA 1.734 63.915 62.300 -0.199 0.000 1.027 21 V CB -0.712 31.007 31.823 -0.173 0.000 0.646 21 V HN 0.547 nan 8.190 nan 0.000 0.447 22 W N 1.716 122.798 121.300 -0.363 0.000 2.318 22 W HA -0.307 4.353 4.660 -0.000 0.000 0.313 22 W C 2.531 178.964 176.519 -0.144 0.000 1.221 22 W CA 2.658 59.828 57.345 -0.292 0.000 1.266 22 W CB -0.055 29.236 29.460 -0.281 0.000 1.150 22 W HN 0.592 nan 8.180 nan 0.000 0.496 23 E N 0.363 120.614 120.200 0.085 0.000 2.107 23 E HA -0.196 4.154 4.350 -0.000 0.000 0.191 23 E C 1.934 178.501 176.600 -0.055 0.000 0.982 23 E CA 1.968 58.376 56.400 0.014 0.000 0.809 23 E CB -1.283 28.459 29.700 0.069 0.000 0.756 23 E HN 0.340 nan 8.360 nan 0.000 0.459 24 I N 1.064 121.592 120.570 -0.071 0.000 2.286 24 I HA -0.122 4.048 4.170 -0.000 0.000 0.248 24 I C 2.412 178.492 176.117 -0.062 0.000 1.115 24 I CA 1.293 62.548 61.300 -0.076 0.000 1.392 24 I CB -0.573 37.366 38.000 -0.103 0.000 1.065 24 I HN 0.377 nan 8.210 nan 0.000 0.418 25 G N -0.146 108.585 108.800 -0.114 0.000 2.484 25 G HA2 0.094 4.054 3.960 -0.000 0.000 0.218 25 G HA3 0.094 4.054 3.960 -0.000 0.000 0.218 25 G C 1.300 176.196 174.900 -0.007 0.000 1.130 25 G CA 0.825 45.915 45.100 -0.016 0.000 0.784 25 G HN 0.581 nan 8.290 nan 0.000 0.543 26 G N -2.027 106.679 108.800 -0.157 0.000 2.273 26 G HA2 0.356 4.316 3.960 -0.000 0.000 0.162 26 G HA3 0.356 4.316 3.960 -0.000 0.000 0.162 26 G C 1.039 175.747 174.900 -0.320 0.000 1.006 26 G CA 0.567 45.576 45.100 -0.152 0.000 0.704 26 G HN 1.804 nan 8.290 nan 0.000 0.487 27 G N 0.447 108.878 108.800 -0.615 0.000 2.578 27 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.275 27 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.275 27 G C 0.875 175.247 174.900 -0.881 0.000 1.271 27 G CA 0.833 45.368 45.100 -0.942 0.000 0.941 27 G HN 0.670 nan 8.290 nan 0.000 0.564 28 E N 0.088 120.128 120.200 -0.266 0.000 2.153 28 E HA -0.114 4.236 4.350 -0.000 0.000 0.194 28 E C 2.960 179.521 176.600 -0.064 0.000 0.988 28 E CA 1.755 58.158 56.400 0.005 0.000 0.811 28 E CB -0.606 29.217 29.700 0.206 0.000 0.746 28 E HN 0.823 nan 8.360 nan 0.000 0.466 29 A N 1.189 123.957 122.820 -0.085 0.000 1.902 29 A HA -0.045 4.275 4.320 -0.000 0.000 0.217 29 A C 2.261 179.822 177.584 -0.040 0.000 1.181 29 A CA 2.153 54.166 52.037 -0.040 0.000 0.623 29 A CB -0.234 18.747 19.000 -0.031 0.000 0.818 29 A HN 0.272 nan 8.150 nan 0.000 0.443 30 A N -2.579 120.181 122.820 -0.100 0.000 2.229 30 A HA 0.405 4.725 4.320 -0.000 0.000 0.211 30 A C 0.749 178.285 177.584 -0.080 0.000 1.193 30 A CA 0.657 52.678 52.037 -0.028 0.000 0.879 30 A CB -0.130 18.883 19.000 0.021 0.000 0.911 30 A HN 0.506 nan 8.150 nan 0.000 0.492 31 c N 0.589 119.020 118.600 -0.282 0.000 2.562 31 c HA 0.742 5.312 4.570 -0.000 0.000 0.332 31 c C -0.935 173.088 174.090 -0.112 0.000 1.201 31 c CA -1.121 55.008 56.329 -0.334 0.000 1.803 31 c CB 1.306 43.391 42.510 -0.708 0.000 2.328 31 c HN 0.476 nan 8.230 nan 0.000 0.500 32 D N 0.146 120.628 120.400 0.136 0.000 2.601 32 D HA 0.666 5.306 4.640 -0.000 0.000 0.230 32 D C -0.587 175.970 176.300 0.429 0.000 1.106 32 D CA 0.021 54.214 54.000 0.321 0.000 0.873 32 D CB 2.380 43.323 40.800 0.238 0.000 1.515 32 D HN 0.604 nan 8.370 nan 0.000 0.468 33 T N -1.095 113.699 114.554 0.401 0.000 2.812 33 T HA 0.648 4.998 4.350 -0.000 0.000 0.294 33 T C -0.325 174.487 174.700 0.187 0.000 1.159 33 T CA 0.570 62.861 62.100 0.318 0.000 1.008 33 T CB 1.431 70.516 68.868 0.362 0.000 1.289 33 T HN 0.771 nan 8.240 nan 0.000 0.514 34 G N 0.035 108.916 108.800 0.135 0.000 2.796 34 G HA2 0.380 4.340 3.960 -0.000 0.000 0.571 34 G HA3 0.380 4.340 3.960 -0.000 0.000 0.571 34 G C 0.811 175.755 174.900 0.072 0.000 1.370 34 G CA 0.284 45.431 45.100 0.078 0.000 0.856 34 G HN 2.358 nan 8.290 nan 0.000 0.538 35 G N -1.919 106.910 108.800 0.048 0.000 2.574 35 G HA2 0.028 3.988 3.960 -0.000 0.000 0.286 35 G HA3 0.028 3.988 3.960 -0.000 0.000 0.286 35 G C 1.805 176.730 174.900 0.042 0.000 1.212 35 G CA 2.593 47.718 45.100 0.041 0.000 0.979 35 G HN 2.521 nan 8.290 nan 0.000 0.557 36 V N -0.853 119.083 119.914 0.037 0.000 3.078 36 V HA 0.129 4.249 4.120 -0.000 0.000 0.265 36 V C 2.575 178.692 176.094 0.038 0.000 1.122 36 V CA 2.467 64.786 62.300 0.031 0.000 1.141 36 V CB -0.679 31.155 31.823 0.020 0.000 0.735 36 V HN 0.632 nan 8.190 nan 0.000 0.498 37 I N 0.897 121.501 120.570 0.056 0.000 2.876 37 I HA 0.359 4.529 4.170 -0.000 0.000 0.264 37 I C 1.904 178.078 176.117 0.095 0.000 1.204 37 I CA 0.738 62.080 61.300 0.070 0.000 1.485 37 I CB -0.814 37.245 38.000 0.098 0.000 1.103 37 I HN 0.548 nan 8.210 nan 0.000 0.446 38 G N 1.972 110.826 108.800 0.089 0.000 2.566 38 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.280 38 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.280 38 G C 0.331 175.310 174.900 0.131 0.000 1.225 38 G CA 0.491 45.647 45.100 0.093 0.000 0.966 38 G HN 0.273 nan 8.290 nan 0.000 0.560 39 D N 1.032 121.522 120.400 0.149 0.000 2.350 39 D HA 0.180 4.820 4.640 -0.000 0.000 0.216 39 D C 1.791 178.332 176.300 0.402 0.000 0.968 39 D CA 1.256 55.371 54.000 0.192 0.000 0.894 39 D CB -0.078 40.828 40.800 0.175 0.000 0.909 39 D HN 0.350 nan 8.370 nan 0.000 0.520 40 S N -0.463 115.457 115.700 0.367 0.000 2.661 40 S HA 0.460 4.930 4.470 -0.000 0.000 0.265 40 S C 0.555 175.398 174.600 0.406 0.000 1.225 40 S CA -0.492 57.955 58.200 0.413 0.000 0.986 40 S CB 1.122 64.440 63.200 0.196 0.000 1.008 40 S HN -0.006 nan 8.310 nan 0.000 0.565 41 I N 1.143 121.916 120.570 0.338 0.000 2.545 41 I HA 0.421 4.591 4.170 -0.000 0.000 0.292 41 I C -1.135 175.042 176.117 0.099 0.000 1.040 41 I CA -0.363 61.107 61.300 0.283 0.000 1.068 41 I CB 1.498 39.681 38.000 0.304 0.000 1.251 41 I HN 0.244 nan 8.210 nan 0.000 0.424 42 L N 5.429 126.649 121.223 -0.005 0.000 2.325 42 L HA 0.536 4.876 4.340 -0.000 0.000 0.281 42 L C -1.082 175.568 176.870 -0.366 0.000 1.004 42 L CA -0.466 54.212 54.840 -0.270 0.000 0.823 42 L CB 1.751 43.645 42.059 -0.274 0.000 1.236 42 L HN 0.662 nan 8.230 nan 0.000 0.415 43 c N 2.943 121.164 118.600 -0.631 0.000 2.411 43 c HA 0.662 5.232 4.570 -0.000 0.000 0.330 43 c C -0.296 173.345 174.090 -0.749 0.000 1.224 43 c CA -0.875 55.020 56.329 -0.723 0.000 1.770 43 c CB 0.944 42.744 42.510 -1.183 0.000 2.297 43 c HN 0.444 nan 8.230 nan 0.000 0.507 44 F N 0.586 120.522 119.950 -0.025 0.000 2.522 44 F HA 0.449 4.976 4.527 0.000 0.000 0.324 44 F C 1.580 177.518 175.800 0.230 0.000 1.077 44 F CA -0.602 57.488 58.000 0.149 0.000 0.944 44 F CB 1.773 40.825 39.000 0.086 0.000 1.175 44 F HN 0.704 nan 8.300 nan 0.000 0.468 45 T N -2.647 112.163 114.554 0.426 0.000 3.067 45 T HA 0.139 4.489 4.350 -0.000 0.000 0.257 45 T C 0.095 174.899 174.700 0.173 0.000 1.105 45 T CA 0.631 62.885 62.100 0.256 0.000 1.104 45 T CB -0.184 68.761 68.868 0.129 0.000 0.925 45 T HN 0.740 nan 8.240 nan 0.000 0.498 46 E N 0.207 120.520 120.200 0.189 0.000 2.432 46 E HA 0.404 4.754 4.350 -0.000 0.000 0.279 46 E C -1.543 175.106 176.600 0.081 0.000 1.099 46 E CA -0.901 55.561 56.400 0.104 0.000 0.859 46 E CB 0.702 30.440 29.700 0.064 0.000 1.402 46 E HN 0.119 nan 8.360 nan 0.000 0.451 47 S N -0.542 115.165 115.700 0.011 0.000 2.694 47 S HA 0.896 5.366 4.470 -0.000 0.000 0.278 47 S C 0.398 174.970 174.600 -0.046 0.000 1.152 47 S CA -0.152 58.012 58.200 -0.060 0.000 1.010 47 S CB 1.121 64.275 63.200 -0.077 0.000 1.104 47 S HN 1.237 nan 8.310 nan 0.000 0.547 48 G N 0.259 109.009 108.800 -0.083 0.000 2.592 48 G HA2 0.143 4.103 3.960 -0.000 0.000 0.685 48 G HA3 0.143 4.103 3.960 -0.000 0.000 0.685 48 G C -1.384 173.459 174.900 -0.094 0.000 1.278 48 G CA -0.953 44.107 45.100 -0.065 0.000 0.822 48 G HN 0.751 nan 8.290 nan 0.000 0.652 49 D N 0.364 120.680 120.400 -0.140 0.000 2.455 49 D HA 0.376 5.016 4.640 -0.000 0.000 0.241 49 D C 0.952 177.167 176.300 -0.143 0.000 1.138 49 D CA 0.803 54.620 54.000 -0.304 0.000 0.877 49 D CB -0.054 40.490 40.800 -0.426 0.000 1.187 49 D HN 0.790 nan 8.370 nan 0.000 0.451 50 Y N -0.833 119.543 120.300 0.126 0.000 4.079 50 Y HA -0.265 4.285 4.550 -0.000 0.000 0.223 50 Y C 0.696 176.742 175.900 0.243 0.000 1.155 50 Y CA 0.173 58.408 58.100 0.225 0.000 1.805 50 Y CB -2.481 36.080 38.460 0.168 0.000 1.571 50 Y HN 0.456 nan 8.280 nan 0.000 0.654 51 A N 0.268 123.275 122.820 0.312 0.000 2.540 51 A HA 0.391 4.711 4.320 -0.000 0.000 0.239 51 A C -1.635 176.239 177.584 0.483 0.000 1.061 51 A CA -0.868 51.360 52.037 0.317 0.000 0.758 51 A CB -0.009 19.139 19.000 0.247 0.000 0.991 51 A HN 0.133 nan 8.150 nan 0.000 0.502 52 P HA 0.289 nan 4.420 nan 0.000 0.267 52 P C -0.889 176.564 177.300 0.255 0.000 1.200 52 P CA 0.787 64.037 63.100 0.250 0.000 0.772 52 P CB 0.129 31.901 31.700 0.119 0.000 0.855 53 Y N -0.767 119.535 120.300 0.003 0.000 2.609 53 Y HA 0.785 5.335 4.550 -0.000 0.000 0.336 53 Y C -0.705 175.064 175.900 -0.218 0.000 1.129 53 Y CA -1.559 56.413 58.100 -0.214 0.000 1.040 53 Y CB 0.733 38.847 38.460 -0.577 0.000 1.310 53 Y HN 0.495 nan 8.280 nan 0.000 0.460 54 G N -0.077 108.613 108.800 -0.184 0.000 2.566 54 G HA2 0.594 4.554 3.960 -0.000 0.000 0.311 54 G HA3 0.594 4.554 3.960 -0.000 0.000 0.311 54 G C -1.169 173.281 174.900 -0.749 0.000 1.322 54 G CA -0.754 44.143 45.100 -0.339 0.000 0.969 54 G HN 1.152 nan 8.290 nan 0.000 0.490 55 G N -0.333 107.941 108.800 -0.876 0.000 2.495 55 G HA2 0.682 4.642 3.960 -0.000 0.000 0.318 55 G HA3 0.682 4.642 3.960 -0.000 0.000 0.318 55 G C -1.468 172.732 174.900 -1.167 0.000 1.257 55 G CA -0.634 43.972 45.100 -0.823 0.000 0.962 55 G HN 0.402 nan 8.290 nan 0.000 0.483 56 F N 0.579 120.385 119.950 -0.241 0.000 2.539 56 F HA 0.631 5.158 4.527 -0.000 0.000 0.318 56 F C 0.326 175.817 175.800 -0.515 0.000 1.135 56 F CA -0.815 56.930 58.000 -0.424 0.000 0.915 56 F CB 2.675 41.459 39.000 -0.360 0.000 1.176 56 F HN 0.335 nan 8.300 nan 0.000 0.440 57 S N 2.355 117.660 115.700 -0.657 0.000 2.566 57 S HA 0.808 5.278 4.470 -0.000 0.000 0.298 57 S C -1.332 172.804 174.600 -0.773 0.000 1.083 57 S CA -0.642 57.248 58.200 -0.515 0.000 0.978 57 S CB 1.458 64.443 63.200 -0.359 0.000 1.073 57 S HN 0.346 nan 8.310 nan 0.000 0.491 58 F N 1.028 121.143 119.950 0.274 0.000 2.546 58 F HA 0.476 5.003 4.527 -0.000 0.000 0.320 58 F C 1.109 177.221 175.800 0.520 0.000 1.076 58 F CA -0.809 57.413 58.000 0.372 0.000 0.928 58 F CB 1.554 40.719 39.000 0.274 0.000 1.189 58 F HN 0.572 nan 8.300 nan 0.000 0.465 59 T N -2.563 112.346 114.554 0.591 0.000 2.754 59 T HA 0.103 4.453 4.350 -0.000 0.000 0.286 59 T C 0.688 175.554 174.700 0.277 0.000 0.997 59 T CA -0.604 61.704 62.100 0.346 0.000 0.982 59 T CB 0.653 69.706 68.868 0.308 0.000 1.027 59 T HN 0.498 nan 8.240 nan 0.000 0.529 60 D N 0.349 120.849 120.400 0.167 0.000 2.265 60 D HA -0.058 4.582 4.640 -0.000 0.000 0.208 60 D C 1.583 177.957 176.300 0.124 0.000 0.977 60 D CA 1.046 55.118 54.000 0.121 0.000 0.871 60 D CB -0.117 40.725 40.800 0.071 0.000 0.925 60 D HN 0.660 nan 8.370 nan 0.000 0.485 61 E N -0.845 119.450 120.200 0.159 0.000 2.489 61 E HA 0.250 4.600 4.350 -0.000 0.000 0.193 61 E C 1.441 178.149 176.600 0.179 0.000 1.057 61 E CA 0.474 56.965 56.400 0.152 0.000 0.866 61 E CB 0.211 30.009 29.700 0.163 0.000 0.916 61 E HN 0.247 nan 8.360 nan 0.000 0.500 62 G N 0.512 109.448 108.800 0.227 0.000 2.176 62 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.232 62 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.232 62 G C -0.095 175.020 174.900 0.358 0.000 0.986 62 G CA -0.128 45.106 45.100 0.222 0.000 0.643 62 G HN 0.301 nan 8.290 nan 0.000 0.522 63 E N -0.230 120.218 120.200 0.412 0.000 2.191 63 E HA 0.539 4.889 4.350 -0.000 0.000 0.278 63 E C -0.140 176.606 176.600 0.244 0.000 0.972 63 E CA -1.082 55.541 56.400 0.371 0.000 0.804 63 E CB 2.174 32.125 29.700 0.418 0.000 1.110 63 E HN 0.196 nan 8.360 nan 0.000 0.394 64 L N 5.170 126.421 121.223 0.048 0.000 2.500 64 L HA 0.001 4.341 4.340 -0.000 0.000 0.272 64 L C 0.528 177.189 176.870 -0.349 0.000 1.149 64 L CA 0.431 55.060 54.840 -0.350 0.000 0.897 64 L CB -0.117 41.723 42.059 -0.366 0.000 1.178 64 L HN 0.697 nan 8.230 nan 0.000 0.473 65 W N 2.803 123.926 121.300 -0.294 0.000 2.975 65 W HA 0.348 5.008 4.660 0.000 0.000 0.316 65 W C -0.175 176.455 176.519 0.184 0.000 1.131 65 W CA 0.063 57.342 57.345 -0.110 0.000 1.624 65 W CB -0.112 29.356 29.460 0.013 0.000 1.038 65 W HN 0.603 nan 8.180 nan 0.000 0.571 66 S N 1.377 116.689 115.700 -0.646 0.000 2.575 66 S HA 0.537 5.007 4.470 -0.000 0.000 0.278 66 S C -1.272 173.067 174.600 -0.436 0.000 1.139 66 S CA -0.439 57.342 58.200 -0.698 0.000 0.954 66 S CB 1.682 63.885 63.200 -1.662 0.000 1.054 66 S HN 0.108 nan 8.310 nan 0.000 0.483 67 K N 2.883 123.150 120.400 -0.220 0.000 2.378 67 K HA 0.645 4.965 4.320 -0.000 0.000 0.252 67 K C -0.629 175.867 176.600 -0.172 0.000 0.931 67 K CA -0.845 55.283 56.287 -0.265 0.000 0.794 67 K CB 1.957 34.228 32.500 -0.381 0.000 1.181 67 K HN 0.780 nan 8.250 nan 0.000 0.425 68 R N 0.570 120.955 120.500 -0.193 0.000 2.764 68 R HA 0.535 4.875 4.340 -0.000 0.000 0.270 68 R C -1.398 174.815 176.300 -0.145 0.000 1.014 68 R CA -1.102 54.927 56.100 -0.117 0.000 0.904 68 R CB 1.455 31.640 30.300 -0.191 0.000 1.236 68 R HN 0.797 nan 8.270 nan 0.000 0.466 69 N N -0.716 117.805 118.700 -0.299 0.000 2.961 69 N HA 0.276 5.016 4.740 -0.000 0.000 0.245 69 N C -1.866 173.186 175.510 -0.763 0.000 1.404 69 N CA -1.093 51.560 53.050 -0.661 0.000 0.880 69 N CB 2.458 40.497 38.487 -0.747 0.000 1.461 69 N HN 0.729 nan 8.380 nan 0.000 0.510 70 E N 0.038 119.513 120.200 -1.207 0.000 2.234 70 E HA 0.321 4.671 4.350 -0.000 0.000 0.266 70 E C -1.199 174.902 176.600 -0.831 0.000 0.877 70 E CA -0.778 55.010 56.400 -1.020 0.000 0.758 70 E CB 1.386 30.403 29.700 -1.137 0.000 1.170 70 E HN 0.686 nan 8.360 nan 0.000 0.415 71 Y N -0.448 119.708 120.300 -0.239 0.000 4.929 71 Y HA -0.278 4.272 4.550 0.000 0.000 0.252 71 Y C 0.924 176.709 175.900 -0.193 0.000 0.950 71 Y CA 0.065 58.078 58.100 -0.145 0.000 1.935 71 Y CB -2.250 36.151 38.460 -0.098 0.000 1.440 71 Y HN 0.611 nan 8.280 nan 0.000 0.567 72 L N -1.634 119.454 121.223 -0.226 0.000 2.217 72 L HA -0.078 4.262 4.340 -0.000 0.000 0.211 72 L C 0.468 176.989 176.870 -0.583 0.000 1.107 72 L CA 1.331 55.893 54.840 -0.464 0.000 0.783 72 L CB -0.176 41.410 42.059 -0.788 0.000 0.919 72 L HN 0.194 nan 8.230 nan 0.000 0.442 73 Y N -1.273 118.988 120.300 -0.064 0.000 2.570 73 Y HA 0.505 5.055 4.550 0.000 0.000 0.345 73 Y C -0.134 175.804 175.900 0.063 0.000 1.014 73 Y CA -1.322 56.772 58.100 -0.010 0.000 1.063 73 Y CB 1.230 39.683 38.460 -0.011 0.000 1.272 73 Y HN -0.288 nan 8.280 nan 0.000 0.477 74 K N 1.077 121.606 120.400 0.214 0.000 2.397 74 K HA 0.661 4.981 4.320 -0.000 0.000 0.253 74 K C -0.684 175.991 176.600 0.125 0.000 0.932 74 K CA -0.897 55.484 56.287 0.157 0.000 0.795 74 K CB 2.188 34.738 32.500 0.083 0.000 1.159 74 K HN 0.828 nan 8.250 nan 0.000 0.424 75 A N 2.241 125.127 122.820 0.110 0.000 2.587 75 A HA -0.087 4.233 4.320 -0.000 0.000 0.235 75 A C 1.479 179.078 177.584 0.026 0.000 1.044 75 A CA 0.516 52.583 52.037 0.051 0.000 0.754 75 A CB 0.072 19.087 19.000 0.025 0.000 0.968 75 A HN 0.850 nan 8.150 nan 0.000 0.509 76 K N 0.861 121.262 120.400 0.002 0.000 2.057 76 K HA -0.083 4.237 4.320 -0.000 0.000 0.207 76 K C -0.149 176.445 176.600 -0.010 0.000 1.049 76 K CA 1.789 58.073 56.287 -0.006 0.000 0.931 76 K CB 0.059 32.543 32.500 -0.026 0.000 0.714 76 K HN 0.697 nan 8.250 nan 0.000 0.440 77 T N 2.818 117.361 114.554 -0.019 0.000 3.198 77 T HA 0.268 4.618 4.350 -0.000 0.000 0.352 77 T C -2.778 171.915 174.700 -0.012 0.000 1.197 77 T CA -1.327 60.764 62.100 -0.015 0.000 1.427 77 T CB 1.694 70.550 68.868 -0.021 0.000 0.983 77 T HN -0.003 nan 8.240 nan 0.000 0.560 78 P HA 0.176 nan 4.420 nan 0.000 0.262 78 P C 0.481 177.786 177.300 0.009 0.000 1.199 78 P CA 0.227 63.324 63.100 -0.005 0.000 0.763 78 P CB 0.418 32.116 31.700 -0.003 0.000 0.790 79 S N 0.775 116.488 115.700 0.021 0.000 2.671 79 S HA 0.020 4.490 4.470 -0.000 0.000 0.231 79 S C 0.057 174.732 174.600 0.125 0.000 0.882 79 S CA -0.383 57.852 58.200 0.058 0.000 1.476 79 S CB -0.820 62.408 63.200 0.048 0.000 1.257 79 S HN 0.284 nan 8.310 nan 0.000 0.633 80 V N 3.603 123.579 119.914 0.103 0.000 2.585 80 V HA 0.417 4.537 4.120 -0.000 0.000 0.296 80 V C -0.567 175.688 176.094 0.268 0.000 1.035 80 V CA 0.493 62.923 62.300 0.218 0.000 1.084 80 V CB 0.647 32.559 31.823 0.148 0.000 0.953 80 V HN 0.353 nan 8.190 nan 0.000 0.483 81 K N 5.074 125.750 120.400 0.459 0.000 2.208 81 K HA 0.329 4.649 4.320 -0.000 0.000 0.247 81 K C 0.488 177.150 176.600 0.103 0.000 0.953 81 K CA -0.760 55.594 56.287 0.111 0.000 0.837 81 K CB 1.698 34.108 32.500 -0.150 0.000 1.131 81 K HN 0.573 nan 8.250 nan 0.000 0.431 82 L N 1.601 122.846 121.223 0.036 0.000 2.127 82 L HA -0.184 4.156 4.340 -0.000 0.000 0.211 82 L C 2.165 179.083 176.870 0.080 0.000 1.089 82 L CA 1.782 56.660 54.840 0.063 0.000 0.757 82 L CB -0.543 41.518 42.059 0.003 0.000 0.899 82 L HN 0.776 nan 8.230 nan 0.000 0.434 83 S N -0.940 114.743 115.700 -0.028 0.000 2.369 83 S HA -0.331 4.139 4.470 -0.000 0.000 0.225 83 S C 1.915 176.503 174.600 -0.019 0.000 1.043 83 S CA 1.969 60.124 58.200 -0.076 0.000 1.074 83 S CB -0.464 62.620 63.200 -0.194 0.000 0.962 83 S HN 0.770 nan 8.310 nan 0.000 0.433 84 H N -1.690 117.428 119.070 0.081 0.000 2.289 84 H HA -0.171 4.385 4.556 -0.000 0.000 0.294 84 H C 2.022 177.423 175.328 0.121 0.000 1.095 84 H CA 2.296 58.397 56.048 0.089 0.000 1.256 84 H CB -0.453 29.380 29.762 0.118 0.000 1.359 84 H HN 0.554 nan 8.280 nan 0.000 0.487 85 Y N 1.927 122.349 120.300 0.204 0.000 2.165 85 Y HA -0.243 4.307 4.550 0.000 0.000 0.286 85 Y C 1.894 177.850 175.900 0.094 0.000 1.155 85 Y CA 1.312 59.520 58.100 0.181 0.000 1.164 85 Y CB -0.278 38.237 38.460 0.091 0.000 0.978 85 Y HN 0.162 nan 8.280 nan 0.000 0.513 86 N N 0.496 119.246 118.700 0.085 0.000 2.430 86 N HA -0.128 4.612 4.740 -0.000 0.000 0.186 86 N C 0.770 176.238 175.510 -0.071 0.000 1.032 86 N CA 1.158 54.197 53.050 -0.019 0.000 0.893 86 N CB -0.257 38.248 38.487 0.031 0.000 0.957 86 N HN 0.427 nan 8.380 nan 0.000 0.442 87 R N 0.255 120.724 120.500 -0.051 0.000 2.609 87 R HA 0.122 4.462 4.340 -0.000 0.000 0.326 87 R C -0.078 176.155 176.300 -0.112 0.000 1.090 87 R CA -0.035 56.027 56.100 -0.063 0.000 1.072 87 R CB 0.326 30.613 30.300 -0.021 0.000 1.330 87 R HN 0.143 nan 8.270 nan 0.000 0.572 88 T N -2.358 112.088 114.554 -0.180 0.000 2.912 88 T HA 0.842 5.192 4.350 -0.000 0.000 0.288 88 T C -0.371 174.208 174.700 -0.200 0.000 1.030 88 T CA -0.894 61.075 62.100 -0.219 0.000 1.020 88 T CB 2.499 71.222 68.868 -0.242 0.000 1.056 88 T HN 0.079 nan 8.240 nan 0.000 0.480 89 A N 2.399 125.125 122.820 -0.157 0.000 2.566 89 A HA 0.622 4.942 4.320 -0.000 0.000 0.297 89 A C -0.493 177.043 177.584 -0.080 0.000 1.059 89 A CA -1.048 50.921 52.037 -0.114 0.000 0.691 89 A CB 1.037 19.984 19.000 -0.090 0.000 1.282 89 A HN 0.994 nan 8.150 nan 0.000 0.401 90 L N 1.580 122.773 121.223 -0.050 0.000 2.559 90 L HA 0.284 4.624 4.340 -0.000 0.000 0.282 90 L C 1.590 178.448 176.870 -0.021 0.000 1.232 90 L CA 1.824 56.653 54.840 -0.018 0.000 0.885 90 L CB 0.110 42.170 42.059 0.003 0.000 1.131 90 L HN 1.645 nan 8.230 nan 0.000 0.498 91 G N 2.692 111.485 108.800 -0.012 0.000 2.194 91 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.236 91 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.236 91 G C 0.198 175.078 174.900 -0.034 0.000 0.987 91 G CA 0.216 45.308 45.100 -0.014 0.000 0.635 91 G HN 0.657 nan 8.290 nan 0.000 0.520 92 M N 1.875 121.438 119.600 -0.062 0.000 2.241 92 M HA 0.623 5.103 4.480 -0.000 0.000 0.335 92 M C 0.867 177.113 176.300 -0.091 0.000 1.122 92 M CA 0.346 55.593 55.300 -0.087 0.000 1.164 92 M CB 0.625 33.145 32.600 -0.132 0.000 1.459 92 M HN 0.523 nan 8.290 nan 0.000 0.461 93 T N -0.963 113.541 114.554 -0.083 0.000 2.788 93 T HA 0.143 4.492 4.350 -0.000 0.000 0.287 93 T C 0.777 175.395 174.700 -0.137 0.000 1.007 93 T CA 0.030 62.089 62.100 -0.069 0.000 1.005 93 T CB 1.150 69.996 68.868 -0.037 0.000 1.012 93 T HN 0.938 nan 8.240 nan 0.000 0.530 94 E N 0.598 120.737 120.200 -0.102 0.000 2.110 94 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 94 E C 2.270 178.736 176.600 -0.225 0.000 0.988 94 E CA 1.290 57.571 56.400 -0.199 0.000 0.804 94 E CB -0.718 28.987 29.700 0.009 0.000 0.745 94 E HN 0.788 nan 8.360 nan 0.000 0.458 95 A N 0.571 123.362 122.820 -0.048 0.000 1.902 95 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 95 A C 2.121 179.668 177.584 -0.060 0.000 1.181 95 A CA 1.695 53.740 52.037 0.014 0.000 0.623 95 A CB -0.616 18.403 19.000 0.033 0.000 0.818 95 A HN 0.360 nan 8.150 nan 0.000 0.443 96 Q N -1.076 118.661 119.800 -0.104 0.000 2.112 96 Q HA -0.214 4.126 4.340 -0.000 0.000 0.206 96 Q C 2.084 177.948 176.000 -0.227 0.000 0.987 96 Q CA 1.587 57.312 55.803 -0.130 0.000 0.858 96 Q CB -0.405 28.262 28.738 -0.118 0.000 0.905 96 Q HN 0.599 nan 8.270 nan 0.000 0.420 97 L N -0.267 120.714 121.223 -0.402 0.000 1.989 97 L HA -0.175 4.165 4.340 -0.000 0.000 0.211 97 L C 1.563 178.069 176.870 -0.607 0.000 1.071 97 L CA 1.885 56.305 54.840 -0.699 0.000 0.749 97 L CB -0.562 40.822 42.059 -1.126 0.000 0.890 97 L HN 0.319 nan 8.230 nan 0.000 0.431 98 W N -1.245 119.924 121.300 -0.219 0.000 2.699 98 W HA 0.069 4.729 4.660 -0.000 0.000 0.249 98 W C 2.217 178.649 176.519 -0.146 0.000 1.280 98 W CA 0.155 57.379 57.345 -0.200 0.000 1.345 98 W CB -0.276 29.078 29.460 -0.177 0.000 1.128 98 W HN 0.285 nan 8.180 nan 0.000 0.642 99 A N 0.147 122.993 122.820 0.044 0.000 2.072 99 A HA 0.228 4.548 4.320 -0.000 0.000 0.216 99 A C 1.993 179.578 177.584 0.001 0.000 1.156 99 A CA 1.308 53.358 52.037 0.022 0.000 0.701 99 A CB -0.555 18.443 19.000 -0.004 0.000 0.816 99 A HN 0.150 nan 8.150 nan 0.000 0.458 100 A N -0.984 121.806 122.820 -0.050 0.000 1.997 100 A HA 0.475 4.795 4.320 -0.000 0.000 0.212 100 A C 0.619 178.201 177.584 -0.004 0.000 1.178 100 A CA 0.752 52.770 52.037 -0.032 0.000 0.698 100 A CB 0.097 19.034 19.000 -0.105 0.000 0.842 100 A HN 0.320 nan 8.150 nan 0.000 0.458 101 V N 1.736 121.607 119.914 -0.070 0.000 2.656 101 V HA 0.360 4.480 4.120 -0.000 0.000 0.307 101 V C -2.755 173.310 176.094 -0.048 0.000 1.051 101 V CA -1.993 60.230 62.300 -0.128 0.000 0.893 101 V CB 2.074 33.871 31.823 -0.043 0.000 0.999 101 V HN 0.179 nan 8.190 nan 0.000 0.426 102 P HA 0.147 nan 4.420 nan 0.000 0.270 102 P C 0.286 177.520 177.300 -0.110 0.000 1.242 102 P CA -0.065 62.949 63.100 -0.144 0.000 0.768 102 P CB 0.761 32.347 31.700 -0.191 0.000 0.820 103 K N 2.820 123.092 120.400 -0.215 0.000 2.280 103 K HA -0.144 4.176 4.320 -0.000 0.000 0.202 103 K C 0.482 176.837 176.600 -0.408 0.000 1.047 103 K CA 1.125 57.037 56.287 -0.625 0.000 0.942 103 K CB -0.014 31.821 32.500 -1.108 0.000 0.739 103 K HN 0.237 nan 8.250 nan 0.000 0.457 104 D N -0.059 120.199 120.400 -0.236 0.000 2.392 104 D HA -0.074 4.566 4.640 -0.000 0.000 0.228 104 D C 1.244 177.485 176.300 -0.098 0.000 1.003 104 D CA 0.590 54.500 54.000 -0.150 0.000 0.917 104 D CB 0.231 40.970 40.800 -0.102 0.000 0.890 104 D HN 0.059 nan 8.370 nan 0.000 0.532 105 S N -0.982 114.662 115.700 -0.093 0.000 2.577 105 S HA 0.115 4.585 4.470 -0.000 0.000 0.219 105 S C 0.160 174.749 174.600 -0.019 0.000 0.962 105 S CA -0.431 57.743 58.200 -0.043 0.000 0.921 105 S CB -0.112 63.071 63.200 -0.029 0.000 0.789 105 S HN 0.147 nan 8.310 nan 0.000 0.497 106 c N 0.741 119.325 118.600 -0.026 0.000 2.889 106 c HA 0.899 5.469 4.570 -0.000 0.000 0.307 106 c C -0.296 173.848 174.090 0.090 0.000 1.251 106 c CA -0.986 55.386 56.329 0.072 0.000 1.593 106 c CB 1.351 43.958 42.510 0.163 0.000 2.104 106 c HN 0.362 nan 8.230 nan 0.000 0.476 107 V N -0.850 119.208 119.914 0.241 0.000 3.078 107 V HA 0.814 4.934 4.120 -0.000 0.000 0.311 107 V C -0.256 176.036 176.094 0.329 0.000 1.138 107 V CA -0.398 62.029 62.300 0.212 0.000 1.007 107 V CB 1.545 33.501 31.823 0.222 0.000 1.045 107 V HN 0.907 nan 8.190 nan 0.000 0.432 108 S N 0.866 116.658 115.700 0.153 0.000 2.528 108 S HA 0.333 4.803 4.470 -0.000 0.000 0.277 108 S C 0.425 175.031 174.600 0.009 0.000 1.297 108 S CA -0.119 58.083 58.200 0.002 0.000 1.052 108 S CB 0.810 63.946 63.200 -0.106 0.000 0.917 108 S HN 0.878 nan 8.310 nan 0.000 0.492 109 Q N 2.586 122.367 119.800 -0.033 0.000 2.189 109 Q HA 0.331 4.671 4.340 -0.000 0.000 0.223 109 Q C 0.516 176.446 176.000 -0.117 0.000 0.828 109 Q CA -0.091 55.658 55.803 -0.088 0.000 0.967 109 Q CB 1.180 29.866 28.738 -0.085 0.000 1.139 109 Q HN 0.875 nan 8.270 nan 0.000 0.497 110 G N 0.513 109.243 108.800 -0.117 0.000 2.328 110 G HA2 0.315 4.275 3.960 -0.000 0.000 0.295 110 G HA3 0.315 4.275 3.960 -0.000 0.000 0.295 110 G C -1.861 172.955 174.900 -0.140 0.000 1.413 110 G CA -0.730 44.322 45.100 -0.080 0.000 0.817 110 G HN 0.011 nan 8.290 nan 0.000 0.546 111 E N -0.688 119.469 120.200 -0.072 0.000 2.308 111 E HA 0.655 5.005 4.350 -0.000 0.000 0.275 111 E C -0.816 175.732 176.600 -0.086 0.000 0.890 111 E CA -0.848 55.452 56.400 -0.166 0.000 0.754 111 E CB 2.409 32.249 29.700 0.234 0.000 1.207 111 E HN 0.895 nan 8.360 nan 0.000 0.426 112 S N 1.110 116.528 115.700 -0.470 0.000 2.570 112 S HA 0.528 4.998 4.470 -0.000 0.000 0.270 112 S C -1.576 172.860 174.600 -0.274 0.000 1.149 112 S CA -0.794 57.275 58.200 -0.218 0.000 0.837 112 S CB 0.813 63.957 63.200 -0.094 0.000 1.124 112 S HN 0.460 nan 8.310 nan 0.000 0.465 113 Y N 1.619 122.030 120.300 0.184 0.000 2.805 113 Y HA 0.436 4.986 4.550 -0.000 0.000 0.339 113 Y C -2.123 174.026 175.900 0.415 0.000 1.012 113 Y CA -2.016 56.264 58.100 0.300 0.000 1.262 113 Y CB 1.724 40.402 38.460 0.364 0.000 1.100 113 Y HN 0.522 nan 8.280 nan 0.000 0.559 114 P HA -0.061 nan 4.420 nan 0.000 0.230 114 P C 0.357 177.637 177.300 -0.032 0.000 1.158 114 P CA 1.247 64.378 63.100 0.051 0.000 0.769 114 P CB 0.502 32.230 31.700 0.047 0.000 0.807 115 N N -1.914 116.865 118.700 0.131 0.000 2.238 115 N HA -0.011 4.729 4.740 -0.000 0.000 0.222 115 N C 0.075 175.657 175.510 0.120 0.000 1.133 115 N CA -0.261 52.834 53.050 0.074 0.000 0.854 115 N CB -0.075 38.449 38.487 0.062 0.000 1.041 115 N HN 0.261 nan 8.380 nan 0.000 0.510 116 W N 4.486 125.810 121.300 0.040 0.000 2.409 116 W HA 0.006 4.666 4.660 0.000 0.000 0.338 116 W C -1.651 174.867 176.519 -0.001 0.000 1.273 116 W CA -0.239 57.129 57.345 0.039 0.000 1.299 116 W CB 0.734 30.291 29.460 0.161 0.000 1.192 116 W HN 0.104 nan 8.180 nan 0.000 0.565 117 P HA 0.113 nan 4.420 nan 0.000 0.261 117 P C -0.013 176.851 177.300 -0.727 0.000 1.268 117 P CA 0.108 62.527 63.100 -1.134 0.000 0.833 117 P CB 0.173 31.348 31.700 -0.875 0.000 1.231 118 A N 1.162 123.781 122.820 -0.335 0.000 2.351 118 A HA 0.349 4.669 4.320 -0.000 0.000 0.257 118 A C 1.087 178.598 177.584 -0.122 0.000 1.087 118 A CA -0.070 51.843 52.037 -0.206 0.000 0.798 118 A CB 0.604 19.552 19.000 -0.087 0.000 1.033 118 A HN -0.148 nan 8.150 nan 0.000 0.488 119 K N 0.546 120.912 120.400 -0.056 0.000 2.358 119 K HA 0.098 4.418 4.320 -0.000 0.000 0.200 119 K C 0.516 177.290 176.600 0.290 0.000 1.030 119 K CA 0.538 56.912 56.287 0.145 0.000 1.097 119 K CB -0.357 32.160 32.500 0.029 0.000 0.862 119 K HN 0.861 nan 8.250 nan 0.000 0.534 120 T N -1.333 113.317 114.554 0.160 0.000 2.918 120 T HA 0.395 4.745 4.350 -0.000 0.000 0.302 120 T C 1.126 175.931 174.700 0.176 0.000 1.045 120 T CA 0.302 62.488 62.100 0.143 0.000 1.114 120 T CB 1.222 70.136 68.868 0.077 0.000 0.965 120 T HN 0.378 nan 8.240 nan 0.000 0.540 121 G N 1.251 110.145 108.800 0.156 0.000 2.147 121 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.244 121 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.244 121 G C -0.171 174.809 174.900 0.134 0.000 1.005 121 G CA -0.076 45.101 45.100 0.129 0.000 0.713 121 G HN 1.060 nan 8.290 nan 0.000 0.515 122 F N 1.348 121.287 119.950 -0.018 0.000 2.572 122 F HA 0.505 5.032 4.527 0.000 0.000 0.370 122 F C 0.477 176.192 175.800 -0.141 0.000 1.103 122 F CA 0.280 58.149 58.000 -0.219 0.000 1.286 122 F CB 0.718 39.508 39.000 -0.350 0.000 1.105 122 F HN 0.315 nan 8.300 nan 0.000 0.583 123 E N 5.774 125.412 120.200 -0.937 0.000 2.234 123 E HA 0.309 4.659 4.350 -0.000 0.000 0.266 123 E C -1.611 174.463 176.600 -0.877 0.000 0.877 123 E CA -0.719 55.307 56.400 -0.622 0.000 0.758 123 E CB 1.258 30.760 29.700 -0.329 0.000 1.170 123 E HN 0.760 nan 8.360 nan 0.000 0.415 124 E N 3.825 123.713 120.200 -0.520 0.000 2.256 124 E HA 0.507 4.857 4.350 -0.000 0.000 0.267 124 E C -1.003 175.409 176.600 -0.314 0.000 0.892 124 E CA -1.183 54.945 56.400 -0.452 0.000 0.775 124 E CB 2.224 31.749 29.700 -0.292 0.000 1.207 124 E HN 0.233 nan 8.360 nan 0.000 0.420 125 K N 2.197 122.360 120.400 -0.395 0.000 2.463 125 K HA 0.346 4.666 4.320 -0.000 0.000 0.255 125 K C -1.541 174.964 176.600 -0.158 0.000 0.942 125 K CA -0.658 55.508 56.287 -0.201 0.000 0.814 125 K CB 1.296 33.610 32.500 -0.310 0.000 1.122 125 K HN 0.450 nan 8.250 nan 0.000 0.425 126 Y N 0.998 121.526 120.300 0.380 0.000 2.468 126 Y HA 0.339 4.889 4.550 -0.000 0.000 0.342 126 Y C -0.621 175.558 175.900 0.465 0.000 1.021 126 Y CA -0.967 57.389 58.100 0.426 0.000 1.079 126 Y CB 1.475 40.273 38.460 0.563 0.000 1.226 126 Y HN 0.463 nan 8.280 nan 0.000 0.460 127 Y N 1.954 122.514 120.300 0.432 0.000 2.361 127 Y HA 0.631 5.181 4.550 -0.000 0.000 0.337 127 Y C -1.415 174.661 175.900 0.294 0.000 0.965 127 Y CA -1.664 56.614 58.100 0.297 0.000 1.091 127 Y CB 1.150 39.729 38.460 0.199 0.000 1.182 127 Y HN 0.713 nan 8.280 nan 0.000 0.450 128 c N 6.347 124.781 118.600 -0.276 0.000 2.386 128 c HA 0.807 5.377 4.570 -0.000 0.000 0.318 128 c C 0.319 174.153 174.090 -0.426 0.000 1.128 128 c CA -0.978 55.233 56.329 -0.197 0.000 1.438 128 c CB -0.508 42.081 42.510 0.131 0.000 1.987 128 c HN 1.015 nan 8.230 nan 0.000 0.426 129 A N 2.196 124.737 122.820 -0.465 0.000 2.440 129 A HA 0.579 4.899 4.320 -0.000 0.000 0.251 129 A C 1.146 178.667 177.584 -0.105 0.000 1.089 129 A CA 0.372 52.240 52.037 -0.282 0.000 0.779 129 A CB 0.391 19.322 19.000 -0.115 0.000 1.022 129 A HN 1.217 nan 8.150 nan 0.000 0.492 130 A N 1.731 124.516 122.820 -0.059 0.000 2.132 130 A HA 0.561 4.881 4.320 -0.000 0.000 0.213 130 A C 1.022 178.605 177.584 -0.000 0.000 1.154 130 A CA 1.304 53.334 52.037 -0.012 0.000 0.753 130 A CB -0.255 18.741 19.000 -0.007 0.000 0.826 130 A HN 2.163 nan 8.150 nan 0.000 0.469 131 A N -1.474 121.344 122.820 -0.003 0.000 2.610 131 A HA 0.598 4.918 4.320 -0.000 0.000 0.291 131 A C 0.101 177.687 177.584 0.004 0.000 1.086 131 A CA 0.055 52.094 52.037 0.004 0.000 0.677 131 A CB -0.168 18.836 19.000 0.007 0.000 1.278 131 A HN 0.612 nan 8.150 nan 0.000 0.414 132 T N -0.835 113.718 114.554 -0.003 0.000 2.726 132 T HA 0.679 5.029 4.350 -0.000 0.000 0.294 132 T C 0.867 175.550 174.700 -0.028 0.000 1.013 132 T CA 0.676 62.768 62.100 -0.013 0.000 0.996 132 T CB 0.887 69.745 68.868 -0.017 0.000 1.016 132 T HN 2.726 nan 8.240 nan 0.000 0.529 133 G N -0.179 108.585 108.800 -0.061 0.000 2.483 133 G HA2 0.019 3.979 3.960 -0.000 0.000 0.521 133 G HA3 0.019 3.979 3.960 -0.000 0.000 0.521 133 G C -0.079 174.708 174.900 -0.188 0.000 1.278 133 G CA -0.117 44.922 45.100 -0.101 0.000 0.965 133 G HN 1.062 nan 8.290 nan 0.000 0.504 134 L N -1.231 119.817 121.223 -0.291 0.000 2.034 134 L HA 0.536 4.876 4.340 -0.000 0.000 0.203 134 L C 1.243 177.673 176.870 -0.734 0.000 1.074 134 L CA 1.893 56.342 54.840 -0.653 0.000 0.748 134 L CB -0.286 41.298 42.059 -0.792 0.000 0.905 134 L HN 0.530 nan 8.230 nan 0.000 0.439 135 F N 1.485 121.407 119.950 -0.047 0.000 2.542 135 F HA 0.423 4.950 4.527 -0.000 0.000 0.323 135 F C -1.897 173.932 175.800 0.049 0.000 1.411 135 F CA -2.954 55.054 58.000 0.013 0.000 1.124 135 F CB -0.942 38.043 39.000 -0.025 0.000 1.331 135 F HN 0.082 nan 8.300 nan 0.000 0.560 136 P HA 0.249 nan 4.420 nan 0.000 0.273 136 P C -2.626 174.746 177.300 0.121 0.000 1.250 136 P CA -1.259 61.913 63.100 0.121 0.000 0.793 136 P CB 0.286 32.032 31.700 0.075 0.000 1.011 137 P HA 0.023 nan 4.420 nan 0.000 0.266 137 P C -0.077 177.220 177.300 -0.005 0.000 1.186 137 P CA 0.658 63.766 63.100 0.014 0.000 0.767 137 P CB 0.186 31.875 31.700 -0.019 0.000 0.820 138 S N 0.384 116.056 115.700 -0.047 0.000 2.643 138 S HA 0.852 5.322 4.470 -0.000 0.000 0.270 138 S C -1.591 172.887 174.600 -0.204 0.000 1.166 138 S CA -0.745 57.389 58.200 -0.110 0.000 0.815 138 S CB 1.435 64.607 63.200 -0.047 0.000 1.139 138 S HN 0.510 nan 8.310 nan 0.000 0.472 139 A N 0.487 123.174 122.820 -0.222 0.000 2.413 139 A HA 0.918 5.238 4.320 -0.000 0.000 0.307 139 A C -0.529 176.901 177.584 -0.256 0.000 1.087 139 A CA -0.744 51.078 52.037 -0.358 0.000 0.750 139 A CB 1.788 20.582 19.000 -0.344 0.000 1.296 139 A HN 0.972 nan 8.150 nan 0.000 0.423 140 S N -0.052 115.440 115.700 -0.348 0.000 2.536 140 S HA 0.822 5.292 4.470 -0.000 0.000 0.287 140 S C -1.484 172.898 174.600 -0.365 0.000 1.101 140 S CA -0.187 57.973 58.200 -0.067 0.000 0.950 140 S CB 0.771 64.146 63.200 0.291 0.000 1.056 140 S HN 0.452 nan 8.310 nan 0.000 0.481 141 F N 1.336 121.509 119.950 0.370 0.000 2.556 141 F HA 0.475 5.003 4.527 0.000 0.000 0.314 141 F C 0.252 176.361 175.800 0.515 0.000 1.106 141 F CA -0.622 57.562 58.000 0.307 0.000 0.911 141 F CB 1.617 40.733 39.000 0.193 0.000 1.190 141 F HN 0.583 nan 8.300 nan 0.000 0.448 142 H N 2.987 122.347 119.070 0.483 0.000 2.538 142 H HA 0.744 5.300 4.556 -0.000 0.000 0.353 142 H C -1.316 174.143 175.328 0.218 0.000 1.109 142 H CA -1.162 55.059 56.048 0.287 0.000 1.192 142 H CB 2.278 32.154 29.762 0.190 0.000 1.555 142 H HN 0.363 nan 8.280 nan 0.000 0.518 143 L N 1.886 123.263 121.223 0.257 0.000 2.354 143 L HA 0.469 4.809 4.340 -0.000 0.000 0.269 143 L C -0.184 176.740 176.870 0.090 0.000 1.005 143 L CA -0.446 54.493 54.840 0.166 0.000 0.819 143 L CB 2.305 44.473 42.059 0.181 0.000 1.311 143 L HN 0.628 nan 8.230 nan 0.000 0.423 144 T N 0.241 114.850 114.554 0.092 0.000 2.841 144 T HA 0.295 4.645 4.350 -0.000 0.000 0.285 144 T C -0.811 173.958 174.700 0.115 0.000 0.991 144 T CA -0.529 61.614 62.100 0.072 0.000 0.966 144 T CB 1.151 70.059 68.868 0.066 0.000 0.962 144 T HN 0.638 nan 8.240 nan 0.000 0.438 145 D N 2.323 122.829 120.400 0.176 0.000 2.702 145 D HA -0.197 4.443 4.640 -0.000 0.000 0.233 145 D C 1.263 177.653 176.300 0.151 0.000 1.164 145 D CA 1.903 56.016 54.000 0.188 0.000 0.638 145 D CB -1.218 39.660 40.800 0.129 0.000 1.041 145 D HN 1.296 nan 8.370 nan 0.000 0.422 146 G N -2.083 106.822 108.800 0.175 0.000 2.143 146 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.248 146 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.248 146 G C 0.213 175.158 174.900 0.074 0.000 0.991 146 G CA 0.266 45.447 45.100 0.134 0.000 0.689 146 G HN 0.604 nan 8.290 nan 0.000 0.522 147 V N 0.638 120.595 119.914 0.072 0.000 2.588 147 V HA 0.629 4.749 4.120 -0.000 0.000 0.304 147 V C 0.425 176.545 176.094 0.044 0.000 1.042 147 V CA -1.117 61.205 62.300 0.036 0.000 0.877 147 V CB 1.838 33.683 31.823 0.037 0.000 0.996 147 V HN 0.371 nan 8.190 nan 0.000 0.425 148 L N 4.912 126.139 121.223 0.006 0.000 2.534 148 L HA 0.297 4.637 4.340 -0.000 0.000 0.271 148 L C 1.169 178.084 176.870 0.075 0.000 1.178 148 L CA 1.469 56.330 54.840 0.035 0.000 0.907 148 L CB 1.072 43.110 42.059 -0.035 0.000 1.164 148 L HN 0.970 nan 8.230 nan 0.000 0.482 149 T N 1.274 115.913 114.554 0.142 0.000 3.087 149 T HA 0.217 4.567 4.350 -0.000 0.000 0.283 149 T C -0.314 174.525 174.700 0.232 0.000 0.956 149 T CA -0.196 61.995 62.100 0.152 0.000 0.894 149 T CB -0.247 68.707 68.868 0.143 0.000 1.160 149 T HN 0.379 nan 8.240 nan 0.000 0.532 150 Y N 2.291 122.642 120.300 0.086 0.000 2.479 150 Y HA 0.602 5.152 4.550 -0.000 0.000 0.338 150 Y C -1.520 174.402 175.900 0.037 0.000 1.055 150 Y CA -1.387 56.718 58.100 0.009 0.000 1.023 150 Y CB 1.480 39.852 38.460 -0.145 0.000 1.287 150 Y HN 0.310 nan 8.280 nan 0.000 0.447 151 R N 4.766 124.941 120.500 -0.543 0.000 2.604 151 R HA 0.662 5.002 4.340 -0.000 0.000 0.281 151 R C -2.473 173.556 176.300 -0.452 0.000 1.020 151 R CA -0.997 54.902 56.100 -0.334 0.000 0.899 151 R CB 2.578 32.877 30.300 -0.001 0.000 1.205 151 R HN 0.689 nan 8.270 nan 0.000 0.450 152 Y N 1.730 121.752 120.300 -0.462 0.000 2.581 152 Y HA 0.338 4.888 4.550 -0.000 0.000 0.337 152 Y C -1.995 173.623 175.900 -0.471 0.000 1.108 152 Y CA -0.586 57.294 58.100 -0.366 0.000 1.033 152 Y CB 2.498 40.742 38.460 -0.360 0.000 1.318 152 Y HN 0.915 nan 8.280 nan 0.000 0.459 153 Q N 3.968 122.866 119.800 -1.503 0.000 2.379 153 Q HA 0.579 4.919 4.340 -0.000 0.000 0.278 153 Q C -1.924 173.328 176.000 -1.246 0.000 1.068 153 Q CA -1.021 53.993 55.803 -1.314 0.000 0.816 153 Q CB 2.464 30.315 28.738 -1.477 0.000 1.387 153 Q HN 0.731 nan 8.270 nan 0.000 0.413 154 R N 1.184 121.282 120.500 -0.671 0.000 2.476 154 R HA 0.499 4.838 4.340 -0.000 0.000 0.305 154 R C -0.817 175.363 176.300 -0.200 0.000 0.965 154 R CA -0.015 55.881 56.100 -0.341 0.000 0.867 154 R CB 0.952 31.214 30.300 -0.062 0.000 1.176 154 R HN 0.954 nan 8.270 nan 0.000 0.447 155 S N 2.182 117.784 115.700 -0.165 0.000 3.476 155 S HA -0.176 4.294 4.470 -0.000 0.000 0.309 155 S C 0.387 174.930 174.600 -0.095 0.000 1.222 155 S CA 0.543 58.685 58.200 -0.097 0.000 0.922 155 S CB -1.363 61.811 63.200 -0.043 0.000 1.023 155 S HN 0.592 nan 8.310 nan 0.000 0.591 156 L N 1.496 122.633 121.223 -0.144 0.000 2.485 156 L HA 0.135 4.475 4.340 -0.000 0.000 0.275 156 L C 1.196 178.026 176.870 -0.067 0.000 1.207 156 L CA 0.530 55.306 54.840 -0.107 0.000 0.855 156 L CB 0.363 42.331 42.059 -0.151 0.000 1.114 156 L HN 0.209 nan 8.230 nan 0.000 0.485 157 T N 0.000 114.531 114.554 -0.038 0.000 3.816 157 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 157 T CA 0.000 62.083 62.100 -0.028 0.000 1.349 157 T CB 0.000 68.857 68.868 -0.019 0.000 0.612 157 T HN 0.000 nan 8.240 nan 0.000 0.658