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 2cde_1_D DATA FIRST_RESID 2 DATA SEQUENCE EADIYQTPRY LVIGTGKKIT LEcSQTMGHD KMYWYQQDPG MELHLIHYSY DATA SEQUENCE GVNSTEKGDL SSESTVSRIR TEHFPLTLES ARPSHTSQYL cASSENIGTA DATA SEQUENCE YEQYFGPGTR LTVTEDLKNV FPPEVAVFEP SEAEISHTQK ATLVcLATGF DATA SEQUENCE YPDHVELSWW VNGKEVHSGV STDPQPLKEQ PALNDSRYAL SSRLRVSATF DATA SEQUENCE WQDPRNHFRc QVQFYGLSEN DEWTQDRAKP VTQIVSAEAW GRAD 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.610 176.600 0.016 0.000 1.382 2 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 2 E CB 0.000 29.702 29.700 0.003 0.000 0.812 3 A N 0.283 123.127 122.820 0.041 0.000 5.578 3 A HA -0.125 4.195 4.320 -0.000 0.000 0.312 3 A C 0.322 177.925 177.584 0.032 0.000 1.861 3 A CA 2.372 54.471 52.037 0.103 0.000 0.719 3 A CB -2.094 17.048 19.000 0.237 0.000 1.323 3 A HN 0.887 nan 8.150 nan 0.000 0.387 4 D N -3.480 116.984 120.400 0.107 0.000 4.512 4 D HA 0.596 5.236 4.640 -0.000 0.000 0.329 4 D C -0.939 175.417 176.300 0.093 0.000 1.683 4 D CA 0.326 54.306 54.000 -0.033 0.000 0.980 4 D CB 0.465 41.150 40.800 -0.193 0.000 1.476 4 D HN 1.256 nan 8.370 nan 0.000 0.668 5 I N 1.264 121.845 120.570 0.019 0.000 2.436 5 I HA 0.453 4.623 4.170 -0.000 0.000 0.289 5 I C -1.423 174.751 176.117 0.094 0.000 1.010 5 I CA -0.586 60.806 61.300 0.152 0.000 1.098 5 I CB 0.735 38.794 38.000 0.098 0.000 1.266 5 I HN 0.241 nan 8.210 nan 0.000 0.434 6 Y N 5.503 125.841 120.300 0.064 0.000 2.387 6 Y HA 0.494 5.044 4.550 -0.000 0.000 0.336 6 Y C -0.060 175.882 175.900 0.070 0.000 1.067 6 Y CA -0.799 57.341 58.100 0.066 0.000 1.114 6 Y CB 1.346 39.845 38.460 0.064 0.000 1.208 6 Y HN 0.468 nan 8.280 nan 0.000 0.458 7 Q N 2.499 122.405 119.800 0.177 0.000 2.490 7 Q HA 0.284 4.624 4.340 -0.000 0.000 0.255 7 Q C -0.510 175.566 176.000 0.127 0.000 0.997 7 Q CA -0.590 55.304 55.803 0.150 0.000 0.709 7 Q CB 1.063 29.856 28.738 0.091 0.000 1.255 7 Q HN 0.939 nan 8.270 nan 0.000 0.486 8 T N 0.694 115.333 114.554 0.141 0.000 2.636 8 T HA 0.078 4.428 4.350 -0.000 0.000 0.348 8 T C -2.106 172.634 174.700 0.067 0.000 1.076 8 T CA -0.638 61.521 62.100 0.098 0.000 1.064 8 T CB -0.371 68.547 68.868 0.085 0.000 0.995 8 T HN 0.547 nan 8.240 nan 0.000 0.547 9 P HA -0.180 nan 4.420 nan 0.000 0.017 9 P C 0.462 177.729 177.300 -0.056 0.000 0.503 9 P CA 0.687 63.797 63.100 0.018 0.000 1.036 9 P CB -0.524 31.203 31.700 0.046 0.000 1.902 10 R N -0.449 119.951 120.500 -0.167 0.000 2.241 10 R HA -0.079 4.261 4.340 -0.000 0.000 0.224 10 R C 0.375 176.232 176.300 -0.738 0.000 1.101 10 R CA 1.155 57.011 56.100 -0.408 0.000 0.995 10 R CB -0.083 29.916 30.300 -0.502 0.000 0.870 10 R HN 0.422 nan 8.270 nan 0.000 0.463 11 Y N -0.420 119.709 120.300 -0.284 0.000 2.442 11 Y HA 0.483 5.033 4.550 -0.000 0.000 0.344 11 Y C -0.764 175.062 175.900 -0.124 0.000 0.976 11 Y CA -1.435 56.413 58.100 -0.421 0.000 1.040 11 Y CB 2.113 40.193 38.460 -0.633 0.000 1.228 11 Y HN -0.212 nan 8.280 nan 0.000 0.451 12 L N 3.825 125.167 121.223 0.198 0.000 2.588 12 L HA 0.741 5.081 4.340 -0.000 0.000 0.263 12 L C -2.180 174.926 176.870 0.394 0.000 0.935 12 L CA -0.575 54.427 54.840 0.270 0.000 0.891 12 L CB 1.914 44.071 42.059 0.163 0.000 1.318 12 L HN 0.435 nan 8.230 nan 0.000 0.409 13 V N 7.241 127.341 119.914 0.310 0.000 2.531 13 V HA 0.842 4.962 4.120 -0.000 0.000 0.301 13 V C -1.093 175.114 176.094 0.189 0.000 1.034 13 V CA -0.339 62.115 62.300 0.257 0.000 0.865 13 V CB 1.649 33.608 31.823 0.226 0.000 0.995 13 V HN 0.789 nan 8.190 nan 0.000 0.424 14 I N 4.275 124.949 120.570 0.173 0.000 3.095 14 I HA 0.813 4.982 4.170 -0.000 0.000 0.310 14 I C 0.167 176.359 176.117 0.124 0.000 1.196 14 I CA -0.708 60.671 61.300 0.133 0.000 0.985 14 I CB 1.377 39.440 38.000 0.105 0.000 1.250 14 I HN 0.691 nan 8.210 nan 0.000 0.446 15 G N 1.824 110.683 108.800 0.098 0.000 2.476 15 G HA2 0.487 4.447 3.960 -0.000 0.000 0.269 15 G HA3 0.487 4.447 3.960 -0.000 0.000 0.269 15 G C 0.214 175.160 174.900 0.076 0.000 1.195 15 G CA 0.105 45.254 45.100 0.082 0.000 0.843 15 G HN 1.037 nan 8.290 nan 0.000 0.545 16 T N -1.255 113.342 114.554 0.071 0.000 2.791 16 T HA 0.355 4.705 4.350 -0.000 0.000 0.323 16 T C 1.725 176.458 174.700 0.055 0.000 1.082 16 T CA 0.805 62.947 62.100 0.070 0.000 1.084 16 T CB 0.814 69.716 68.868 0.057 0.000 0.992 16 T HN 2.152 nan 8.240 nan 0.000 0.547 17 G N 0.717 109.551 108.800 0.057 0.000 2.257 17 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.267 17 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.267 17 G C 0.105 175.023 174.900 0.030 0.000 0.984 17 G CA 0.768 45.892 45.100 0.041 0.000 0.626 17 G HN 0.948 nan 8.290 nan 0.000 0.540 18 K N 0.586 121.006 120.400 0.034 0.000 2.087 18 K HA 0.494 4.814 4.320 -0.000 0.000 0.255 18 K C 0.489 177.092 176.600 0.004 0.000 0.988 18 K CA -0.734 55.565 56.287 0.020 0.000 0.915 18 K CB 1.128 33.645 32.500 0.028 0.000 1.043 18 K HN 0.137 nan 8.250 nan 0.000 0.457 19 K N 1.501 121.893 120.400 -0.012 0.000 2.355 19 K HA 0.256 4.576 4.320 -0.000 0.000 0.270 19 K C -0.153 176.420 176.600 -0.046 0.000 1.003 19 K CA 0.216 56.480 56.287 -0.038 0.000 0.957 19 K CB 0.404 32.880 32.500 -0.041 0.000 0.939 19 K HN 0.403 nan 8.250 nan 0.000 0.482 20 I N 1.233 121.751 120.570 -0.086 0.000 2.619 20 I HA 0.170 4.340 4.170 -0.000 0.000 0.292 20 I C -0.804 175.227 176.117 -0.144 0.000 1.100 20 I CA -0.665 60.576 61.300 -0.099 0.000 1.043 20 I CB 2.555 40.484 38.000 -0.118 0.000 1.239 20 I HN 0.492 nan 8.210 nan 0.000 0.420 21 T N 6.658 121.140 114.554 -0.120 0.000 2.847 21 T HA 0.499 4.849 4.350 -0.000 0.000 0.291 21 T C -0.357 174.265 174.700 -0.131 0.000 0.998 21 T CA -0.442 61.574 62.100 -0.140 0.000 0.967 21 T CB 1.122 69.934 68.868 -0.094 0.000 0.954 21 T HN 0.276 nan 8.240 nan 0.000 0.441 22 L N 3.801 124.900 121.223 -0.207 0.000 2.297 22 L HA 0.386 4.726 4.340 -0.000 0.000 0.277 22 L C 0.566 177.432 176.870 -0.006 0.000 1.040 22 L CA -0.646 54.112 54.840 -0.137 0.000 0.867 22 L CB 0.666 42.532 42.059 -0.321 0.000 1.244 22 L HN 0.611 nan 8.230 nan 0.000 0.433 23 E N 1.803 122.049 120.200 0.077 0.000 2.390 23 E HA 0.328 4.678 4.350 -0.000 0.000 0.261 23 E C -0.546 176.232 176.600 0.296 0.000 1.076 23 E CA -0.123 56.356 56.400 0.132 0.000 0.905 23 E CB 1.813 31.540 29.700 0.044 0.000 0.984 23 E HN 0.499 nan 8.360 nan 0.000 0.427 24 c N 1.657 120.447 118.600 0.317 0.000 3.199 24 c HA 0.555 5.125 4.570 -0.000 0.000 0.392 24 c C -1.579 172.711 174.090 0.334 0.000 1.050 24 c CA -0.324 56.209 56.329 0.341 0.000 1.222 24 c CB 0.341 43.106 42.510 0.426 0.000 1.595 24 c HN 0.825 nan 8.230 nan 0.000 0.560 25 S N 3.738 119.617 115.700 0.298 0.000 2.550 25 S HA 0.790 5.260 4.470 -0.000 0.000 0.270 25 S C -1.568 173.171 174.600 0.232 0.000 1.145 25 S CA -0.740 57.666 58.200 0.343 0.000 0.852 25 S CB 1.618 65.125 63.200 0.511 0.000 1.119 25 S HN 1.169 nan 8.310 nan 0.000 0.465 26 Q N -0.438 119.444 119.800 0.137 0.000 2.325 26 Q HA 0.614 4.954 4.340 -0.000 0.000 0.270 26 Q C -0.083 175.918 176.000 0.001 0.000 1.020 26 Q CA -0.777 55.063 55.803 0.062 0.000 0.785 26 Q CB 1.174 29.896 28.738 -0.026 0.000 1.259 26 Q HN 0.723 nan 8.270 nan 0.000 0.452 27 T N 0.135 114.705 114.554 0.026 0.000 3.393 27 T HA 0.273 4.623 4.350 -0.000 0.000 0.248 27 T C 0.537 175.214 174.700 -0.038 0.000 0.992 27 T CA -0.038 62.059 62.100 -0.006 0.000 0.929 27 T CB -0.371 68.513 68.868 0.027 0.000 1.065 27 T HN 0.748 nan 8.240 nan 0.000 0.597 28 M N -0.011 119.522 119.600 -0.111 0.000 2.292 28 M HA 0.374 4.854 4.480 -0.000 0.000 0.286 28 M C 1.759 178.053 176.300 -0.010 0.000 1.002 28 M CA 0.134 55.344 55.300 -0.150 0.000 1.029 28 M CB 0.777 33.074 32.600 -0.505 0.000 1.537 28 M HN 0.475 nan 8.290 nan 0.000 0.543 29 G N 1.046 109.839 108.800 -0.010 0.000 2.155 29 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.257 29 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.257 29 G C -0.189 174.802 174.900 0.151 0.000 0.983 29 G CA 0.063 45.196 45.100 0.055 0.000 0.676 29 G HN 0.644 nan 8.290 nan 0.000 0.528 30 H N 0.644 119.711 119.070 -0.006 0.000 2.964 30 H HA 0.127 4.683 4.556 -0.000 0.000 0.328 30 H C 0.847 176.145 175.328 -0.050 0.000 1.030 30 H CA -0.095 55.947 56.048 -0.010 0.000 1.445 30 H CB 0.845 30.617 29.762 0.016 0.000 1.449 30 H HN 0.195 nan 8.280 nan 0.000 0.581 31 D N 2.847 123.280 120.400 0.055 0.000 2.194 31 D HA -0.065 4.575 4.640 -0.000 0.000 0.204 31 D C 0.277 176.511 176.300 -0.110 0.000 0.964 31 D CA 1.107 55.096 54.000 -0.018 0.000 0.846 31 D CB 0.364 41.167 40.800 0.005 0.000 0.962 31 D HN 0.435 nan 8.370 nan 0.000 0.490 32 K N 0.881 121.199 120.400 -0.136 0.000 2.284 32 K HA 0.336 4.656 4.320 -0.000 0.000 0.287 32 K C -0.160 176.119 176.600 -0.536 0.000 1.081 32 K CA 0.070 56.130 56.287 -0.379 0.000 0.910 32 K CB 1.032 33.333 32.500 -0.331 0.000 1.088 32 K HN -0.059 nan 8.250 nan 0.000 0.478 33 M N 3.241 122.388 119.600 -0.755 0.000 2.530 33 M HA 0.417 4.897 4.480 -0.000 0.000 0.307 33 M C -1.335 174.564 176.300 -0.668 0.000 1.161 33 M CA -0.888 54.048 55.300 -0.607 0.000 0.903 33 M CB 1.603 33.894 32.600 -0.515 0.000 1.711 33 M HN 0.409 nan 8.290 nan 0.000 0.451 34 Y N -0.763 119.552 120.300 0.025 0.000 2.705 34 Y HA 0.685 5.235 4.550 -0.000 0.000 0.332 34 Y C -1.467 174.533 175.900 0.167 0.000 1.157 34 Y CA -1.656 56.570 58.100 0.209 0.000 1.091 34 Y CB 1.049 39.600 38.460 0.152 0.000 1.301 34 Y HN 0.640 nan 8.280 nan 0.000 0.488 35 W N 0.250 121.760 121.300 0.349 0.000 3.097 35 W HA 0.645 5.305 4.660 -0.000 0.000 0.335 35 W C -1.829 174.656 176.519 -0.056 0.000 1.114 35 W CA -0.525 56.962 57.345 0.238 0.000 1.231 35 W CB 1.516 31.108 29.460 0.221 0.000 1.388 35 W HN 0.305 nan 8.180 nan 0.000 0.485 36 Y N 1.433 121.929 120.300 0.327 0.000 2.602 36 Y HA 0.593 5.143 4.550 -0.000 0.000 0.342 36 Y C -0.193 175.867 175.900 0.267 0.000 1.029 36 Y CA -1.294 56.922 58.100 0.194 0.000 1.080 36 Y CB 2.550 40.987 38.460 -0.038 0.000 1.284 36 Y HN 0.320 nan 8.280 nan 0.000 0.485 37 Q N 1.865 121.856 119.800 0.319 0.000 2.295 37 Q HA 0.420 4.760 4.340 -0.000 0.000 0.268 37 Q C -2.171 173.878 176.000 0.081 0.000 1.010 37 Q CA -0.942 54.927 55.803 0.110 0.000 0.856 37 Q CB 2.263 31.068 28.738 0.112 0.000 1.349 37 Q HN 0.795 nan 8.270 nan 0.000 0.412 38 Q N 1.967 121.752 119.800 -0.024 0.000 2.337 38 Q HA 0.434 4.774 4.340 -0.000 0.000 0.260 38 Q C -1.400 174.583 176.000 -0.027 0.000 0.982 38 Q CA -0.741 55.068 55.803 0.010 0.000 0.734 38 Q CB 1.634 30.363 28.738 -0.016 0.000 1.272 38 Q HN 0.448 nan 8.270 nan 0.000 0.461 39 D N 3.953 124.359 120.400 0.011 0.000 2.354 39 D HA 0.089 4.729 4.640 -0.000 0.000 0.238 39 D C -2.029 174.275 176.300 0.007 0.000 1.250 39 D CA -0.839 53.162 54.000 0.001 0.000 0.911 39 D CB 0.448 41.265 40.800 0.029 0.000 1.163 39 D HN 0.426 nan 8.370 nan 0.000 0.456 40 P HA 0.036 nan 4.420 nan 0.000 0.263 40 P C 0.522 177.831 177.300 0.016 0.000 1.276 40 P CA 0.347 63.453 63.100 0.011 0.000 0.986 40 P CB 0.453 32.163 31.700 0.018 0.000 1.105 41 G N 3.084 111.891 108.800 0.012 0.000 2.909 41 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.198 41 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.198 41 G C 0.083 174.995 174.900 0.019 0.000 1.124 41 G CA -0.355 44.754 45.100 0.015 0.000 0.796 41 G HN 0.420 nan 8.290 nan 0.000 0.489 42 M N 1.608 121.228 119.600 0.034 0.000 2.363 42 M HA 0.506 4.986 4.480 -0.000 0.000 0.280 42 M C 0.919 177.226 176.300 0.012 0.000 1.182 42 M CA -0.711 54.619 55.300 0.051 0.000 0.974 42 M CB 1.028 33.702 32.600 0.124 0.000 1.452 42 M HN 0.493 nan 8.290 nan 0.000 0.507 43 E N 1.216 121.397 120.200 -0.032 0.000 2.602 43 E HA 0.395 4.745 4.350 -0.000 0.000 0.255 43 E C -0.833 175.605 176.600 -0.270 0.000 1.268 43 E CA -0.470 55.849 56.400 -0.136 0.000 1.007 43 E CB 0.327 29.930 29.700 -0.161 0.000 1.208 43 E HN 0.587 nan 8.360 nan 0.000 0.584 44 L N 0.121 121.187 121.223 -0.262 0.000 2.476 44 L HA 0.210 4.550 4.340 -0.000 0.000 0.264 44 L C 0.435 177.059 176.870 -0.411 0.000 1.224 44 L CA 0.014 54.749 54.840 -0.176 0.000 0.821 44 L CB -0.098 41.889 42.059 -0.121 0.000 1.101 44 L HN 0.442 nan 8.230 nan 0.000 0.488 45 H N 1.931 121.168 119.070 0.278 0.000 3.277 45 H HA 0.174 4.730 4.556 -0.000 0.000 0.329 45 H C -0.999 174.320 175.328 -0.016 0.000 1.034 45 H CA -0.906 55.236 56.048 0.157 0.000 1.530 45 H CB 1.843 31.648 29.762 0.071 0.000 1.837 45 H HN 0.347 nan 8.280 nan 0.000 0.493 46 L N 5.466 126.615 121.223 -0.123 0.000 2.654 46 L HA -0.006 4.334 4.340 -0.000 0.000 0.271 46 L C 1.145 177.897 176.870 -0.196 0.000 1.169 46 L CA 0.588 55.045 54.840 -0.638 0.000 0.947 46 L CB -0.503 41.336 42.059 -0.367 0.000 1.232 46 L HN 0.690 nan 8.230 nan 0.000 0.486 47 I N 1.082 121.528 120.570 -0.206 0.000 3.081 47 I HA 0.244 4.414 4.170 -0.000 0.000 0.274 47 I C -0.004 175.806 176.117 -0.512 0.000 1.178 47 I CA 0.104 61.234 61.300 -0.283 0.000 1.460 47 I CB -0.077 37.769 38.000 -0.258 0.000 1.137 47 I HN 0.490 nan 8.210 nan 0.000 0.443 48 H N 0.787 119.949 119.070 0.153 0.000 3.038 48 H HA 0.493 5.049 4.556 -0.000 0.000 0.362 48 H C -1.790 173.789 175.328 0.419 0.000 1.167 48 H CA -0.714 55.453 56.048 0.198 0.000 1.197 48 H CB 1.858 31.689 29.762 0.114 0.000 1.840 48 H HN 0.209 nan 8.280 nan 0.000 0.540 49 Y N -0.827 119.707 120.300 0.390 0.000 2.571 49 Y HA 0.651 5.201 4.550 -0.000 0.000 0.341 49 Y C -0.927 174.985 175.900 0.020 0.000 1.076 49 Y CA -0.914 57.286 58.100 0.167 0.000 1.029 49 Y CB 1.838 40.328 38.460 0.050 0.000 1.308 49 Y HN 0.495 nan 8.280 nan 0.000 0.461 50 S N 1.508 117.073 115.700 -0.225 0.000 2.547 50 S HA 0.445 4.915 4.470 -0.000 0.000 0.281 50 S C -0.979 173.417 174.600 -0.340 0.000 1.118 50 S CA -0.563 57.474 58.200 -0.272 0.000 0.947 50 S CB 0.626 63.518 63.200 -0.513 0.000 1.053 50 S HN 0.692 nan 8.310 nan 0.000 0.482 51 Y N 3.186 123.433 120.300 -0.089 0.000 2.517 51 Y HA 0.433 4.983 4.550 -0.000 0.000 0.281 51 Y C 1.656 177.494 175.900 -0.103 0.000 1.125 51 Y CA 0.742 58.796 58.100 -0.076 0.000 1.283 51 Y CB 0.250 38.708 38.460 -0.003 0.000 1.042 51 Y HN 0.937 nan 8.280 nan 0.000 0.547 52 G N -1.257 107.560 108.800 0.027 0.000 2.336 52 G HA2 0.245 4.205 3.960 -0.000 0.000 0.286 52 G HA3 0.245 4.205 3.960 -0.000 0.000 0.286 52 G C -1.603 173.295 174.900 -0.004 0.000 1.269 52 G CA -0.890 44.202 45.100 -0.013 0.000 0.873 52 G HN -0.227 nan 8.290 nan 0.000 0.494 53 V N 2.049 121.967 119.914 0.007 0.000 2.694 53 V HA 0.153 4.273 4.120 -0.000 0.000 0.306 53 V C 1.053 177.170 176.094 0.039 0.000 1.054 53 V CA 1.041 63.357 62.300 0.027 0.000 1.161 53 V CB 0.721 32.555 31.823 0.018 0.000 0.916 53 V HN 0.956 nan 8.190 nan 0.000 0.490 54 N N 1.024 119.756 118.700 0.054 0.000 2.828 54 N HA -0.165 4.575 4.740 -0.000 0.000 0.248 54 N C 0.281 175.822 175.510 0.052 0.000 1.044 54 N CA 1.347 54.425 53.050 0.046 0.000 0.851 54 N CB -1.055 37.448 38.487 0.027 0.000 1.136 54 N HN 0.988 nan 8.380 nan 0.000 0.572 55 S N -0.353 115.392 115.700 0.075 0.000 2.478 55 S HA 0.687 5.157 4.470 -0.000 0.000 0.312 55 S C 0.144 174.811 174.600 0.112 0.000 1.094 55 S CA 0.043 58.297 58.200 0.090 0.000 1.081 55 S CB 2.366 65.652 63.200 0.142 0.000 1.007 55 S HN 0.295 nan 8.310 nan 0.000 0.475 56 T N 0.377 114.972 114.554 0.068 0.000 3.089 56 T HA 0.467 4.817 4.350 -0.000 0.000 0.340 56 T C -1.176 173.483 174.700 -0.068 0.000 1.008 56 T CA -0.708 61.421 62.100 0.049 0.000 1.096 56 T CB 0.877 69.756 68.868 0.018 0.000 1.024 56 T HN 0.557 nan 8.240 nan 0.000 0.477 57 E N 2.362 122.415 120.200 -0.245 0.000 2.191 57 E HA 0.460 4.810 4.350 -0.000 0.000 0.274 57 E C -0.173 176.224 176.600 -0.338 0.000 0.948 57 E CA -0.749 55.403 56.400 -0.414 0.000 0.802 57 E CB 2.274 31.487 29.700 -0.812 0.000 1.137 57 E HN 0.597 nan 8.360 nan 0.000 0.397 58 K N 0.040 120.408 120.400 -0.055 0.000 2.090 58 K HA 0.426 4.746 4.320 -0.000 0.000 0.250 58 K C 0.959 177.646 176.600 0.146 0.000 1.004 58 K CA -0.167 56.201 56.287 0.135 0.000 0.919 58 K CB 1.113 33.692 32.500 0.133 0.000 1.045 58 K HN 0.616 nan 8.250 nan 0.000 0.471 59 G N 0.514 109.364 108.800 0.084 0.000 2.834 59 G HA2 0.001 3.961 3.960 -0.000 0.000 0.198 59 G HA3 0.001 3.961 3.960 -0.000 0.000 0.198 59 G C -0.513 174.414 174.900 0.046 0.000 1.070 59 G CA 0.056 45.226 45.100 0.117 0.000 0.771 59 G HN 0.534 nan 8.290 nan 0.000 0.601 60 D N 0.642 121.026 120.400 -0.026 0.000 2.440 60 D HA 0.397 5.037 4.640 -0.000 0.000 0.239 60 D C 1.578 177.873 176.300 -0.009 0.000 1.084 60 D CA -0.411 53.575 54.000 -0.024 0.000 0.843 60 D CB 1.925 42.693 40.800 -0.055 0.000 1.097 60 D HN 0.044 nan 8.370 nan 0.000 0.531 61 L N 0.858 122.090 121.223 0.014 0.000 2.263 61 L HA -0.117 4.223 4.340 -0.000 0.000 0.216 61 L C 1.243 178.125 176.870 0.020 0.000 1.111 61 L CA 0.852 55.707 54.840 0.025 0.000 0.773 61 L CB -0.733 41.341 42.059 0.026 0.000 0.906 61 L HN 0.273 nan 8.230 nan 0.000 0.439 62 S N -1.378 114.327 115.700 0.008 0.000 2.489 62 S HA 0.223 4.693 4.470 -0.000 0.000 0.237 62 S C 1.232 175.843 174.600 0.019 0.000 1.220 62 S CA -0.135 58.073 58.200 0.012 0.000 1.231 62 S CB 0.299 63.500 63.200 0.002 0.000 0.900 62 S HN 0.433 nan 8.310 nan 0.000 0.492 63 S N 1.996 117.708 115.700 0.020 0.000 2.355 63 S HA 0.120 4.590 4.470 -0.000 0.000 0.216 63 S C 0.830 175.475 174.600 0.075 0.000 1.037 63 S CA 0.592 58.806 58.200 0.023 0.000 0.955 63 S CB -0.625 62.544 63.200 -0.052 0.000 0.877 63 S HN 0.610 nan 8.310 nan 0.000 0.488 64 E N 0.171 120.414 120.200 0.071 0.000 4.217 64 E HA -0.142 4.208 4.350 -0.000 0.000 0.365 64 E C -0.161 176.441 176.600 0.002 0.000 0.647 64 E CA 0.606 57.043 56.400 0.062 0.000 1.399 64 E CB -2.053 27.728 29.700 0.135 0.000 1.766 64 E HN 0.729 nan 8.360 nan 0.000 0.394 65 S N -0.021 115.691 115.700 0.019 0.000 2.651 65 S HA 0.717 5.187 4.470 -0.000 0.000 0.291 65 S C -0.030 174.502 174.600 -0.113 0.000 1.141 65 S CA -0.439 57.715 58.200 -0.076 0.000 1.027 65 S CB 2.474 65.609 63.200 -0.109 0.000 1.043 65 S HN 0.053 nan 8.310 nan 0.000 0.530 66 T N 1.652 116.052 114.554 -0.257 0.000 2.848 66 T HA 0.635 4.985 4.350 -0.000 0.000 0.285 66 T C -0.022 174.411 174.700 -0.444 0.000 0.995 66 T CA -0.559 61.337 62.100 -0.339 0.000 0.970 66 T CB 1.393 70.125 68.868 -0.226 0.000 0.976 66 T HN 0.578 nan 8.240 nan 0.000 0.441 67 V N 1.281 120.864 119.914 -0.553 0.000 4.247 67 V HA 0.939 5.059 4.120 -0.000 0.000 0.284 67 V C -0.222 175.657 176.094 -0.359 0.000 1.349 67 V CA -0.941 61.001 62.300 -0.596 0.000 0.885 67 V CB 1.475 32.723 31.823 -0.958 0.000 1.296 67 V HN 1.130 nan 8.190 nan 0.000 0.458 68 S N 0.111 115.637 115.700 -0.290 0.000 2.635 68 S HA 0.345 4.815 4.470 -0.000 0.000 0.327 68 S C -1.083 173.611 174.600 0.157 0.000 0.917 68 S CA -0.801 57.370 58.200 -0.048 0.000 0.827 68 S CB 0.757 63.924 63.200 -0.055 0.000 1.065 68 S HN 0.724 nan 8.310 nan 0.000 0.474 69 R N 2.614 123.273 120.500 0.265 0.000 3.752 69 R HA 0.585 4.925 4.340 -0.000 0.000 0.291 69 R C 0.638 177.030 176.300 0.152 0.000 1.433 69 R CA -0.840 55.452 56.100 0.319 0.000 1.518 69 R CB -1.234 29.234 30.300 0.281 0.000 1.413 69 R HN 0.842 nan 8.270 nan 0.000 0.676 70 I N -0.216 120.431 120.570 0.128 0.000 2.493 70 I HA -0.127 4.043 4.170 -0.000 0.000 0.254 70 I C 0.648 176.802 176.117 0.063 0.000 1.160 70 I CA 1.093 62.441 61.300 0.080 0.000 1.445 70 I CB 0.007 38.051 38.000 0.074 0.000 1.086 70 I HN 0.188 nan 8.210 nan 0.000 0.433 71 R N -0.799 119.743 120.500 0.070 0.000 2.837 71 R HA 0.339 4.679 4.340 -0.000 0.000 0.271 71 R C 0.685 176.967 176.300 -0.029 0.000 0.993 71 R CA -0.467 55.632 56.100 -0.002 0.000 0.931 71 R CB 1.485 31.749 30.300 -0.060 0.000 1.206 71 R HN -0.200 nan 8.270 nan 0.000 0.474 72 T N 0.820 115.333 114.554 -0.067 0.000 2.915 72 T HA -0.096 4.254 4.350 -0.000 0.000 0.269 72 T C 0.925 175.562 174.700 -0.105 0.000 1.071 72 T CA 1.404 63.463 62.100 -0.068 0.000 1.132 72 T CB 0.014 68.850 68.868 -0.053 0.000 0.878 72 T HN 0.506 nan 8.240 nan 0.000 0.479 73 E N 0.179 120.240 120.200 -0.233 0.000 2.230 73 E HA 0.034 4.384 4.350 -0.000 0.000 0.192 73 E C 0.350 176.791 176.600 -0.265 0.000 0.987 73 E CA 0.703 56.897 56.400 -0.345 0.000 0.841 73 E CB 0.115 29.459 29.700 -0.594 0.000 0.783 73 E HN 0.559 nan 8.360 nan 0.000 0.481 74 H N -1.455 117.685 119.070 0.116 0.000 2.679 74 H HA 0.377 4.933 4.556 -0.000 0.000 0.367 74 H C -1.072 174.456 175.328 0.334 0.000 1.162 74 H CA -1.126 55.035 56.048 0.189 0.000 1.181 74 H CB 1.168 31.013 29.762 0.139 0.000 1.693 74 H HN -0.070 nan 8.280 nan 0.000 0.538 75 F N 3.072 123.213 119.950 0.319 0.000 2.577 75 F HA 0.229 4.756 4.527 -0.000 0.000 0.359 75 F C -2.669 173.375 175.800 0.408 0.000 1.535 75 F CA -2.433 55.765 58.000 0.330 0.000 1.093 75 F CB 0.714 39.941 39.000 0.379 0.000 1.613 75 F HN 0.223 nan 8.300 nan 0.000 0.558 76 P HA 0.035 nan 4.420 nan 0.000 0.266 76 P C -0.600 176.498 177.300 -0.337 0.000 1.195 76 P CA 0.037 63.132 63.100 -0.009 0.000 0.768 76 P CB 1.657 33.349 31.700 -0.013 0.000 0.838 77 L N 3.581 124.492 121.223 -0.519 0.000 2.331 77 L HA 0.576 4.916 4.340 -0.000 0.000 0.275 77 L C -0.569 176.015 176.870 -0.476 0.000 1.022 77 L CA -0.094 54.306 54.840 -0.733 0.000 0.812 77 L CB 1.689 43.010 42.059 -1.231 0.000 1.257 77 L HN 0.416 nan 8.230 nan 0.000 0.435 78 T N 5.225 119.524 114.554 -0.424 0.000 2.909 78 T HA 0.544 4.894 4.350 -0.000 0.000 0.299 78 T C -0.515 174.006 174.700 -0.299 0.000 1.073 78 T CA -0.475 61.441 62.100 -0.307 0.000 0.999 78 T CB 1.938 70.669 68.868 -0.228 0.000 1.098 78 T HN 0.496 nan 8.240 nan 0.000 0.477 79 L N 2.751 123.818 121.223 -0.260 0.000 2.401 79 L HA 0.332 4.672 4.340 -0.000 0.000 0.263 79 L C 1.318 178.091 176.870 -0.161 0.000 1.004 79 L CA -0.554 54.128 54.840 -0.263 0.000 0.881 79 L CB 1.318 43.153 42.059 -0.373 0.000 1.219 79 L HN 0.804 nan 8.230 nan 0.000 0.441 80 E N 1.075 121.202 120.200 -0.123 0.000 2.136 80 E HA -0.209 4.141 4.350 -0.000 0.000 0.202 80 E C 0.426 177.001 176.600 -0.042 0.000 1.019 80 E CA 1.658 58.015 56.400 -0.072 0.000 0.819 80 E CB 0.065 29.732 29.700 -0.055 0.000 0.739 80 E HN 0.592 nan 8.360 nan 0.000 0.458 81 S N -0.682 115.002 115.700 -0.027 0.000 2.571 81 S HA 0.669 5.139 4.470 -0.000 0.000 0.284 81 S C -0.565 174.075 174.600 0.066 0.000 1.128 81 S CA -0.853 57.360 58.200 0.022 0.000 0.970 81 S CB 2.122 65.349 63.200 0.045 0.000 1.039 81 S HN 0.216 nan 8.310 nan 0.000 0.485 82 A N 3.603 126.472 122.820 0.080 0.000 2.409 82 A HA 0.730 5.050 4.320 -0.000 0.000 0.262 82 A C 0.294 178.012 177.584 0.223 0.000 1.113 82 A CA -0.557 51.575 52.037 0.158 0.000 0.790 82 A CB 0.234 19.298 19.000 0.107 0.000 1.046 82 A HN 0.861 nan 8.150 nan 0.000 0.496 83 R N 2.302 123.031 120.500 0.381 0.000 2.604 83 R HA 0.318 4.658 4.340 -0.000 0.000 0.281 83 R C -2.461 173.840 176.300 0.002 0.000 1.020 83 R CA -1.769 54.381 56.100 0.084 0.000 0.899 83 R CB 1.968 32.192 30.300 -0.127 0.000 1.205 83 R HN 0.353 nan 8.270 nan 0.000 0.450 84 P HA -0.199 nan 4.420 nan 0.000 0.227 84 P C 0.852 178.147 177.300 -0.008 0.000 1.145 84 P CA 1.312 64.433 63.100 0.035 0.000 0.769 84 P CB 0.276 31.997 31.700 0.036 0.000 0.769 85 S N -2.679 112.937 115.700 -0.140 0.000 2.446 85 S HA -0.100 4.370 4.470 -0.000 0.000 0.225 85 S C 1.731 176.274 174.600 -0.095 0.000 1.016 85 S CA 0.494 58.600 58.200 -0.157 0.000 0.943 85 S CB -1.163 61.883 63.200 -0.255 0.000 0.786 85 S HN 0.251 nan 8.310 nan 0.000 0.508 86 H N 1.946 121.088 119.070 0.120 0.000 2.462 86 H HA 0.145 4.701 4.556 -0.000 0.000 0.292 86 H C 0.352 175.826 175.328 0.243 0.000 1.049 86 H CA 0.933 57.096 56.048 0.191 0.000 1.334 86 H CB -1.047 28.806 29.762 0.153 0.000 1.404 86 H HN 0.321 nan 8.280 nan 0.000 0.544 87 T N 1.960 116.673 114.554 0.263 0.000 2.709 87 T HA 0.138 4.488 4.350 -0.000 0.000 0.269 87 T C 0.654 175.442 174.700 0.146 0.000 1.008 87 T CA 0.839 63.071 62.100 0.220 0.000 1.194 87 T CB 0.081 69.048 68.868 0.164 0.000 0.986 87 T HN 0.360 nan 8.240 nan 0.000 0.508 88 S N 2.325 118.088 115.700 0.104 0.000 2.627 88 S HA 0.386 4.856 4.470 -0.000 0.000 0.270 88 S C -2.125 172.341 174.600 -0.223 0.000 1.147 88 S CA -0.893 57.244 58.200 -0.105 0.000 0.944 88 S CB 0.865 63.912 63.200 -0.255 0.000 1.201 88 S HN 0.647 nan 8.310 nan 0.000 0.479 89 Q N 0.569 120.156 119.800 -0.354 0.000 2.293 89 Q HA 0.680 5.020 4.340 -0.000 0.000 0.261 89 Q C -2.217 173.514 176.000 -0.448 0.000 0.960 89 Q CA -0.193 55.455 55.803 -0.259 0.000 0.882 89 Q CB 0.984 29.646 28.738 -0.128 0.000 1.275 89 Q HN 0.553 nan 8.270 nan 0.000 0.445 90 Y N 3.305 123.692 120.300 0.144 0.000 2.376 90 Y HA 0.546 5.096 4.550 -0.000 0.000 0.340 90 Y C -0.750 175.312 175.900 0.270 0.000 0.965 90 Y CA -0.768 57.492 58.100 0.267 0.000 1.078 90 Y CB 1.419 40.075 38.460 0.326 0.000 1.193 90 Y HN 0.489 nan 8.280 nan 0.000 0.452 91 L N 3.049 124.515 121.223 0.405 0.000 2.362 91 L HA 0.576 4.916 4.340 -0.000 0.000 0.271 91 L C -0.761 176.082 176.870 -0.046 0.000 1.002 91 L CA -0.813 54.139 54.840 0.187 0.000 0.818 91 L CB 1.986 44.152 42.059 0.177 0.000 1.298 91 L HN 0.643 nan 8.230 nan 0.000 0.420 92 c N 2.528 120.932 118.600 -0.327 0.000 2.358 92 c HA 0.893 5.463 4.570 -0.000 0.000 0.342 92 c C 0.423 174.428 174.090 -0.142 0.000 1.234 92 c CA -0.230 55.673 56.329 -0.710 0.000 1.969 92 c CB 0.606 42.638 42.510 -0.798 0.000 2.346 92 c HN 0.914 nan 8.230 nan 0.000 0.525 93 A N 3.614 126.414 122.820 -0.034 0.000 2.423 93 A HA 0.965 5.285 4.320 -0.000 0.000 0.304 93 A C -0.557 177.270 177.584 0.405 0.000 1.104 93 A CA -0.171 52.026 52.037 0.266 0.000 0.757 93 A CB 1.577 20.681 19.000 0.173 0.000 1.313 93 A HN 1.692 nan 8.150 nan 0.000 0.423 94 S N -0.128 115.852 115.700 0.468 0.000 2.542 94 S HA 0.729 5.199 4.470 -0.000 0.000 0.276 94 S C -0.717 174.229 174.600 0.577 0.000 1.148 94 S CA 0.077 58.545 58.200 0.447 0.000 0.886 94 S CB 1.020 64.359 63.200 0.232 0.000 1.109 94 S HN 2.088 nan 8.310 nan 0.000 0.458 95 S N 1.050 117.065 115.700 0.526 0.000 2.568 95 S HA 0.683 5.153 4.470 -0.000 0.000 0.293 95 S C -0.248 174.202 174.600 -0.249 0.000 1.089 95 S CA -0.811 57.558 58.200 0.281 0.000 0.945 95 S CB 1.467 64.832 63.200 0.274 0.000 1.077 95 S HN 0.990 nan 8.310 nan 0.000 0.485 96 E N 0.277 120.251 120.200 -0.377 0.000 2.492 96 E HA -0.026 4.324 4.350 -0.000 0.000 0.266 96 E C 0.340 176.737 176.600 -0.338 0.000 1.187 96 E CA 0.124 56.179 56.400 -0.576 0.000 1.036 96 E CB 0.267 29.904 29.700 -0.105 0.000 0.994 96 E HN 0.699 nan 8.360 nan 0.000 0.468 97 N N 0.539 119.097 118.700 -0.237 0.000 2.348 97 N HA 0.201 4.941 4.740 -0.000 0.000 0.183 97 N C -0.092 175.392 175.510 -0.044 0.000 1.094 97 N CA 0.372 53.360 53.050 -0.102 0.000 0.885 97 N CB 0.715 39.163 38.487 -0.065 0.000 1.065 97 N HN 0.302 nan 8.380 nan 0.000 0.472 98 I N -0.871 119.674 120.570 -0.042 0.000 3.145 98 I HA 0.427 4.597 4.170 -0.000 0.000 0.313 98 I C 0.931 177.043 176.117 -0.008 0.000 1.122 98 I CA -0.824 60.465 61.300 -0.017 0.000 0.987 98 I CB 2.020 40.010 38.000 -0.017 0.000 1.236 98 I HN 0.118 nan 8.210 nan 0.000 0.453 99 G N 1.796 110.597 108.800 0.001 0.000 2.575 99 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.267 99 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.267 99 G C -0.011 174.903 174.900 0.024 0.000 1.264 99 G CA -0.145 44.961 45.100 0.009 0.000 0.935 99 G HN 0.609 nan 8.290 nan 0.000 0.568 100 T N 2.309 116.884 114.554 0.035 0.000 3.416 100 T HA 0.482 4.832 4.350 -0.000 0.000 0.247 100 T C 1.097 175.844 174.700 0.078 0.000 0.973 100 T CA 1.130 63.259 62.100 0.049 0.000 1.166 100 T CB -0.680 68.222 68.868 0.056 0.000 1.040 100 T HN 1.981 nan 8.240 nan 0.000 0.746 101 A N 3.723 126.576 122.820 0.056 0.000 2.552 101 A HA -0.098 4.222 4.320 -0.000 0.000 0.275 101 A C -0.041 177.604 177.584 0.103 0.000 0.917 101 A CA 0.448 52.522 52.037 0.061 0.000 1.021 101 A CB -0.478 18.546 19.000 0.040 0.000 0.774 101 A HN 0.735 nan 8.150 nan 0.000 0.426 102 Y N 1.230 121.508 120.300 -0.036 0.000 2.419 102 Y HA 0.601 5.151 4.550 -0.000 0.000 0.328 102 Y C 0.394 176.300 175.900 0.011 0.000 1.162 102 Y CA -0.358 57.731 58.100 -0.018 0.000 1.174 102 Y CB 1.427 39.871 38.460 -0.025 0.000 1.228 102 Y HN 0.757 nan 8.280 nan 0.000 0.473 103 E N 3.871 123.996 120.200 -0.125 0.000 2.304 103 E HA 0.243 4.593 4.350 -0.000 0.000 0.277 103 E C -2.001 174.604 176.600 0.007 0.000 0.898 103 E CA -0.734 55.685 56.400 0.033 0.000 0.764 103 E CB 1.754 31.459 29.700 0.008 0.000 1.216 103 E HN 0.737 nan 8.360 nan 0.000 0.419 104 Q N 3.622 123.515 119.800 0.156 0.000 2.650 104 Q HA 0.185 4.525 4.340 -0.000 0.000 0.239 104 Q C -0.911 175.197 176.000 0.180 0.000 0.893 104 Q CA -0.712 55.145 55.803 0.091 0.000 0.755 104 Q CB -0.010 28.764 28.738 0.060 0.000 1.349 104 Q HN 0.615 nan 8.270 nan 0.000 0.461 105 Y N -0.396 119.946 120.300 0.069 0.000 2.883 105 Y HA 0.400 4.950 4.550 -0.000 0.000 0.385 105 Y C 0.415 176.359 175.900 0.073 0.000 1.067 105 Y CA -1.253 56.874 58.100 0.045 0.000 1.682 105 Y CB -0.144 38.288 38.460 -0.046 0.000 1.606 105 Y HN 0.351 nan 8.280 nan 0.000 0.508 106 F N 2.281 122.148 119.950 -0.138 0.000 2.271 106 F HA -0.082 4.445 4.527 -0.000 0.000 0.302 106 F C 2.136 177.872 175.800 -0.107 0.000 1.063 106 F CA 1.027 58.927 58.000 -0.166 0.000 1.362 106 F CB -0.675 38.243 39.000 -0.137 0.000 1.060 106 F HN 0.548 nan 8.300 nan 0.000 0.521 107 G N 2.340 111.196 108.800 0.094 0.000 2.815 107 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.304 107 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.304 107 G C -1.224 173.650 174.900 -0.044 0.000 0.392 107 G CA -0.294 44.820 45.100 0.024 0.000 1.202 107 G HN 0.252 nan 8.290 nan 0.000 0.200 108 P HA -0.132 nan 4.420 nan 0.000 0.223 108 P C 1.287 178.512 177.300 -0.125 0.000 1.140 108 P CA 1.486 64.497 63.100 -0.149 0.000 0.783 108 P CB -0.207 31.410 31.700 -0.137 0.000 0.759 109 G N -1.250 107.517 108.800 -0.054 0.000 2.795 109 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.664 109 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.664 109 G C -0.912 173.965 174.900 -0.039 0.000 1.381 109 G CA -0.431 44.665 45.100 -0.007 0.000 0.853 109 G HN 0.208 nan 8.290 nan 0.000 0.545 110 T N 1.272 115.851 114.554 0.041 0.000 2.906 110 T HA 0.507 4.857 4.350 -0.000 0.000 0.302 110 T C 0.362 175.054 174.700 -0.013 0.000 1.002 110 T CA -0.656 61.442 62.100 -0.003 0.000 0.988 110 T CB 1.010 69.980 68.868 0.170 0.000 0.972 110 T HN 0.639 nan 8.240 nan 0.000 0.447 111 R N 2.666 123.027 120.500 -0.231 0.000 2.325 111 R HA 0.277 4.617 4.340 -0.000 0.000 0.323 111 R C -0.300 176.052 176.300 0.086 0.000 1.177 111 R CA -0.646 55.385 56.100 -0.115 0.000 1.018 111 R CB 0.086 30.236 30.300 -0.251 0.000 1.070 111 R HN 0.344 nan 8.270 nan 0.000 0.495 112 L N 2.099 123.462 121.223 0.234 0.000 2.350 112 L HA 0.314 4.654 4.340 -0.000 0.000 0.275 112 L C -0.440 176.644 176.870 0.357 0.000 1.099 112 L CA 0.583 55.625 54.840 0.337 0.000 0.808 112 L CB 1.907 44.231 42.059 0.441 0.000 1.149 112 L HN 0.349 nan 8.230 nan 0.000 0.442 113 T N 4.635 119.401 114.554 0.354 0.000 2.985 113 T HA 0.434 4.784 4.350 -0.000 0.000 0.315 113 T C -0.734 174.112 174.700 0.243 0.000 1.001 113 T CA -0.365 61.893 62.100 0.263 0.000 1.016 113 T CB 0.977 69.923 68.868 0.131 0.000 0.993 113 T HN 0.368 nan 8.240 nan 0.000 0.454 114 V N 3.651 123.701 119.914 0.227 0.000 2.567 114 V HA 0.737 4.857 4.120 -0.000 0.000 0.289 114 V C 0.225 176.433 176.094 0.190 0.000 1.049 114 V CA -0.361 62.059 62.300 0.200 0.000 0.969 114 V CB 1.696 33.637 31.823 0.198 0.000 0.995 114 V HN 0.979 nan 8.190 nan 0.000 0.471 115 T N 2.685 117.335 114.554 0.160 0.000 3.395 115 T HA 0.237 4.587 4.350 -0.000 0.000 0.330 115 T C 0.395 175.140 174.700 0.076 0.000 1.076 115 T CA -0.626 61.553 62.100 0.132 0.000 1.070 115 T CB 1.501 70.464 68.868 0.157 0.000 1.119 115 T HN 0.719 nan 8.240 nan 0.000 0.462 116 E N 1.030 121.262 120.200 0.053 0.000 2.472 116 E HA -0.064 4.286 4.350 -0.000 0.000 0.200 116 E C -0.109 176.498 176.600 0.012 0.000 1.046 116 E CA 0.531 56.950 56.400 0.032 0.000 0.871 116 E CB 0.190 29.903 29.700 0.023 0.000 0.806 116 E HN 0.500 nan 8.360 nan 0.000 0.533 117 D N 1.890 122.287 120.400 -0.007 0.000 2.564 117 D HA 0.093 4.733 4.640 -0.000 0.000 0.226 117 D C 0.013 176.295 176.300 -0.030 0.000 1.149 117 D CA -0.030 53.941 54.000 -0.048 0.000 0.994 117 D CB 0.169 40.883 40.800 -0.143 0.000 1.029 117 D HN 0.162 nan 8.370 nan 0.000 0.517 118 L N -1.114 120.115 121.223 0.010 0.000 2.367 118 L HA 0.344 4.684 4.340 -0.000 0.000 0.275 118 L C 0.901 177.798 176.870 0.044 0.000 1.129 118 L CA -0.626 54.241 54.840 0.045 0.000 0.839 118 L CB 0.581 42.666 42.059 0.044 0.000 1.133 118 L HN 0.161 nan 8.230 nan 0.000 0.453 119 K N 0.596 121.069 120.400 0.121 0.000 3.556 119 K HA -0.156 4.164 4.320 -0.000 0.000 0.272 119 K C 0.346 177.003 176.600 0.095 0.000 1.243 119 K CA 1.183 57.565 56.287 0.158 0.000 0.981 119 K CB -1.134 31.339 32.500 -0.044 0.000 1.319 119 K HN 0.789 nan 8.250 nan 0.000 0.505 120 N N 1.235 119.963 118.700 0.047 0.000 2.362 120 N HA 0.089 4.829 4.740 -0.000 0.000 0.211 120 N C -0.623 174.946 175.510 0.098 0.000 1.170 120 N CA 0.220 53.324 53.050 0.090 0.000 0.828 120 N CB 0.603 38.980 38.487 -0.183 0.000 1.034 120 N HN -0.007 nan 8.380 nan 0.000 0.475 121 V N 1.182 121.103 119.914 0.011 0.000 2.465 121 V HA 0.379 4.499 4.120 -0.000 0.000 0.279 121 V C -0.477 175.534 176.094 -0.139 0.000 1.045 121 V CA -0.333 62.060 62.300 0.155 0.000 0.938 121 V CB 0.332 32.231 31.823 0.127 0.000 0.986 121 V HN 0.029 nan 8.190 nan 0.000 0.467 122 F N 5.850 125.958 119.950 0.262 0.000 2.561 122 F HA 0.561 5.088 4.527 -0.000 0.000 0.313 122 F C -2.284 173.447 175.800 -0.116 0.000 1.126 122 F CA -2.337 55.730 58.000 0.111 0.000 0.918 122 F CB 2.505 41.559 39.000 0.090 0.000 1.199 122 F HN 0.306 nan 8.300 nan 0.000 0.444 123 P HA 0.264 nan 4.420 nan 0.000 0.276 123 P C -2.848 174.253 177.300 -0.332 0.000 1.261 123 P CA -1.632 61.080 63.100 -0.646 0.000 0.800 123 P CB 0.970 32.568 31.700 -0.170 0.000 1.066 124 P HA 0.301 nan 4.420 nan 0.000 0.281 124 P C -0.711 176.510 177.300 -0.130 0.000 1.264 124 P CA -0.310 62.654 63.100 -0.227 0.000 0.824 124 P CB 1.114 32.467 31.700 -0.578 0.000 1.092 125 E N 0.398 120.564 120.200 -0.057 0.000 2.183 125 E HA 0.298 4.648 4.350 -0.000 0.000 0.250 125 E C -0.498 176.072 176.600 -0.050 0.000 0.901 125 E CA -0.771 55.608 56.400 -0.035 0.000 0.741 125 E CB 1.215 30.924 29.700 0.015 0.000 1.182 125 E HN 0.163 nan 8.360 nan 0.000 0.425 126 V N 1.804 121.664 119.914 -0.091 0.000 2.924 126 V HA 0.557 4.677 4.120 -0.000 0.000 0.305 126 V C 0.262 176.314 176.094 -0.070 0.000 1.073 126 V CA -0.151 62.087 62.300 -0.102 0.000 1.098 126 V CB 1.296 33.028 31.823 -0.152 0.000 1.000 126 V HN 0.737 nan 8.190 nan 0.000 0.484 127 A N 3.408 126.196 122.820 -0.053 0.000 2.530 127 A HA 0.670 4.990 4.320 -0.000 0.000 0.297 127 A C -1.234 176.306 177.584 -0.073 0.000 1.059 127 A CA -0.419 51.558 52.037 -0.099 0.000 0.782 127 A CB 1.240 20.202 19.000 -0.063 0.000 1.301 127 A HN 0.573 nan 8.150 nan 0.000 0.394 128 V N 1.520 121.310 119.914 -0.206 0.000 2.732 128 V HA 0.762 4.882 4.120 -0.000 0.000 0.310 128 V C -0.923 174.980 176.094 -0.319 0.000 1.053 128 V CA -0.453 61.825 62.300 -0.038 0.000 0.957 128 V CB 1.507 33.353 31.823 0.039 0.000 1.018 128 V HN 0.703 nan 8.190 nan 0.000 0.452 129 F N 0.622 120.588 119.950 0.026 0.000 2.507 129 F HA 0.450 4.977 4.527 -0.000 0.000 0.328 129 F C 0.405 176.138 175.800 -0.111 0.000 1.136 129 F CA -0.831 57.156 58.000 -0.021 0.000 0.930 129 F CB 1.318 40.305 39.000 -0.022 0.000 1.166 129 F HN 0.457 nan 8.300 nan 0.000 0.436 130 E N 5.112 125.321 120.200 0.014 0.000 2.414 130 E HA 0.095 4.445 4.350 -0.000 0.000 0.263 130 E C -1.980 174.506 176.600 -0.191 0.000 1.000 130 E CA -1.461 54.836 56.400 -0.172 0.000 0.914 130 E CB 0.238 29.958 29.700 0.032 0.000 0.948 130 E HN 0.262 nan 8.360 nan 0.000 0.444 131 P HA -0.108 nan 4.420 nan 0.000 0.269 131 P C -0.453 176.759 177.300 -0.146 0.000 1.211 131 P CA -0.052 62.854 63.100 -0.323 0.000 0.781 131 P CB 0.716 32.101 31.700 -0.524 0.000 0.877 132 S N 0.094 115.740 115.700 -0.090 0.000 2.474 132 S HA 0.021 4.491 4.470 -0.000 0.000 0.276 132 S C 1.361 175.963 174.600 0.004 0.000 1.227 132 S CA -0.387 57.799 58.200 -0.023 0.000 1.050 132 S CB -0.244 62.945 63.200 -0.018 0.000 0.939 132 S HN 0.532 nan 8.310 nan 0.000 0.490 133 E N 4.314 124.542 120.200 0.046 0.000 2.147 133 E HA -0.230 4.120 4.350 -0.000 0.000 0.199 133 E C 1.971 178.609 176.600 0.063 0.000 1.005 133 E CA 1.521 57.966 56.400 0.076 0.000 0.810 133 E CB -0.240 29.511 29.700 0.086 0.000 0.736 133 E HN 0.863 nan 8.360 nan 0.000 0.460 134 A N 1.299 124.149 122.820 0.050 0.000 1.851 134 A HA -0.304 4.016 4.320 -0.000 0.000 0.216 134 A C 2.102 179.731 177.584 0.074 0.000 1.195 134 A CA 1.897 53.970 52.037 0.059 0.000 0.622 134 A CB -0.845 18.182 19.000 0.046 0.000 0.831 134 A HN 0.501 nan 8.150 nan 0.000 0.444 135 E N -0.045 120.178 120.200 0.038 0.000 2.108 135 E HA -0.255 4.095 4.350 -0.000 0.000 0.203 135 E C 1.914 178.521 176.600 0.012 0.000 1.022 135 E CA 1.899 58.305 56.400 0.008 0.000 0.823 135 E CB -0.350 29.323 29.700 -0.045 0.000 0.744 135 E HN 0.681 nan 8.360 nan 0.000 0.456 136 I N 1.197 121.782 120.570 0.025 0.000 2.076 136 I HA -0.338 3.832 4.170 -0.000 0.000 0.237 136 I C 2.920 179.080 176.117 0.071 0.000 1.059 136 I CA 1.565 62.895 61.300 0.051 0.000 1.317 136 I CB -0.840 37.218 38.000 0.096 0.000 1.037 136 I HN 0.239 nan 8.210 nan 0.000 0.398 137 S N 0.422 116.175 115.700 0.088 0.000 2.368 137 S HA -0.371 4.099 4.470 -0.000 0.000 0.226 137 S C 2.097 176.776 174.600 0.132 0.000 1.044 137 S CA 2.154 60.411 58.200 0.095 0.000 1.062 137 S CB -0.889 62.361 63.200 0.083 0.000 0.931 137 S HN 0.580 nan 8.310 nan 0.000 0.440 138 H N 1.359 120.437 119.070 0.014 0.000 2.403 138 H HA 0.172 4.728 4.556 -0.000 0.000 0.298 138 H C 1.929 177.259 175.328 0.004 0.000 1.059 138 H CA 2.028 58.080 56.048 0.007 0.000 1.363 138 H CB -0.685 29.077 29.762 0.001 0.000 1.410 138 H HN 0.488 nan 8.280 nan 0.000 0.528 139 T N -0.109 114.380 114.554 -0.109 0.000 3.033 139 T HA 0.053 4.403 4.350 -0.000 0.000 0.248 139 T C 0.279 174.939 174.700 -0.066 0.000 1.040 139 T CA 0.527 62.515 62.100 -0.186 0.000 1.133 139 T CB 0.373 69.130 68.868 -0.185 0.000 0.895 139 T HN 0.420 nan 8.240 nan 0.000 0.465 140 Q N 0.117 119.912 119.800 -0.009 0.000 2.501 140 Q HA -0.122 4.218 4.340 -0.000 0.000 0.275 140 Q C -0.810 175.202 176.000 0.021 0.000 1.074 140 Q CA 0.594 56.413 55.803 0.026 0.000 0.974 140 Q CB -1.412 27.342 28.738 0.027 0.000 1.307 140 Q HN 0.422 nan 8.270 nan 0.000 0.513 141 K N -0.254 120.141 120.400 -0.008 0.000 2.553 141 K HA 0.744 5.064 4.320 -0.000 0.000 0.250 141 K C -1.053 175.508 176.600 -0.065 0.000 0.953 141 K CA -0.110 56.161 56.287 -0.027 0.000 0.800 141 K CB 1.934 34.397 32.500 -0.062 0.000 1.243 141 K HN 0.163 nan 8.250 nan 0.000 0.435 142 A N 1.853 124.625 122.820 -0.080 0.000 2.301 142 A HA 0.610 4.930 4.320 -0.000 0.000 0.312 142 A C -0.515 176.895 177.584 -0.290 0.000 1.182 142 A CA -0.358 51.546 52.037 -0.221 0.000 0.826 142 A CB 0.742 19.536 19.000 -0.343 0.000 1.134 142 A HN 0.542 nan 8.150 nan 0.000 0.501 143 T N 3.661 118.023 114.554 -0.321 0.000 2.833 143 T HA 0.481 4.831 4.350 -0.000 0.000 0.297 143 T C -0.231 174.252 174.700 -0.362 0.000 1.015 143 T CA -0.163 61.746 62.100 -0.319 0.000 0.963 143 T CB 0.350 69.082 68.868 -0.228 0.000 0.955 143 T HN 0.475 nan 8.240 nan 0.000 0.449 144 L N 3.030 123.982 121.223 -0.452 0.000 2.375 144 L HA 0.716 5.056 4.340 -0.000 0.000 0.271 144 L C -0.271 176.477 176.870 -0.204 0.000 1.107 144 L CA -0.984 53.627 54.840 -0.381 0.000 0.806 144 L CB 1.115 42.865 42.059 -0.514 0.000 1.146 144 L HN 0.289 nan 8.230 nan 0.000 0.447 145 V N 1.367 121.330 119.914 0.083 0.000 2.656 145 V HA 0.362 4.482 4.120 -0.000 0.000 0.307 145 V C -0.621 175.772 176.094 0.498 0.000 1.051 145 V CA -0.610 61.827 62.300 0.229 0.000 0.893 145 V CB 2.185 34.047 31.823 0.065 0.000 0.999 145 V HN 0.903 nan 8.190 nan 0.000 0.426 146 c N 6.194 125.094 118.600 0.499 0.000 2.507 146 c HA 0.805 5.375 4.570 -0.000 0.000 0.319 146 c C -0.750 173.458 174.090 0.196 0.000 1.208 146 c CA -0.472 56.036 56.329 0.299 0.000 1.619 146 c CB 0.372 42.879 42.510 -0.006 0.000 2.230 146 c HN 0.871 nan 8.230 nan 0.000 0.492 147 L N 5.144 126.469 121.223 0.170 0.000 2.381 147 L HA 0.630 4.970 4.340 -0.000 0.000 0.274 147 L C 0.115 177.013 176.870 0.047 0.000 0.988 147 L CA -0.331 54.586 54.840 0.128 0.000 0.824 147 L CB 1.607 43.785 42.059 0.197 0.000 1.263 147 L HN 0.812 nan 8.230 nan 0.000 0.410 148 A N 2.523 125.346 122.820 0.006 0.000 2.260 148 A HA 0.805 5.125 4.320 -0.000 0.000 0.308 148 A C -0.228 177.440 177.584 0.140 0.000 1.254 148 A CA -0.232 51.741 52.037 -0.106 0.000 0.874 148 A CB 0.629 19.391 19.000 -0.398 0.000 1.153 148 A HN 0.642 nan 8.150 nan 0.000 0.527 149 T N 0.561 115.213 114.554 0.164 0.000 2.916 149 T HA 0.617 4.967 4.350 -0.000 0.000 0.292 149 T C 0.690 175.572 174.700 0.304 0.000 1.055 149 T CA 0.299 62.554 62.100 0.258 0.000 1.009 149 T CB 1.630 70.577 68.868 0.131 0.000 1.118 149 T HN 1.976 nan 8.240 nan 0.000 0.497 150 G N 2.161 111.073 108.800 0.187 0.000 2.369 150 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.286 150 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.286 150 G C -0.262 174.741 174.900 0.171 0.000 0.938 150 G CA 0.508 45.644 45.100 0.060 0.000 1.271 150 G HN 0.811 nan 8.290 nan 0.000 0.488 151 F N -1.323 118.621 119.950 -0.010 0.000 2.540 151 F HA 0.747 5.274 4.527 -0.000 0.000 0.317 151 F C 0.495 176.382 175.800 0.145 0.000 1.104 151 F CA -2.861 55.111 58.000 -0.047 0.000 0.913 151 F CB 0.865 39.705 39.000 -0.266 0.000 1.170 151 F HN 0.031 nan 8.300 nan 0.000 0.450 152 Y N 3.693 124.107 120.300 0.189 0.000 2.460 152 Y HA 0.346 4.896 4.550 -0.000 0.000 0.249 152 Y C -1.564 174.500 175.900 0.274 0.000 1.024 152 Y CA 0.312 58.523 58.100 0.185 0.000 1.044 152 Y CB -0.496 38.136 38.460 0.287 0.000 1.034 152 Y HN 0.434 nan 8.280 nan 0.000 0.470 153 P HA -0.113 nan 4.420 nan 0.000 0.265 153 P C -0.803 176.428 177.300 -0.115 0.000 1.187 153 P CA 0.615 63.511 63.100 -0.339 0.000 0.766 153 P CB 0.425 31.931 31.700 -0.323 0.000 0.820 154 D N 2.180 122.415 120.400 -0.275 0.000 2.826 154 D HA -0.061 4.579 4.640 -0.000 0.000 0.229 154 D C -0.423 176.035 176.300 0.262 0.000 1.091 154 D CA 0.198 54.075 54.000 -0.204 0.000 1.061 154 D CB -1.464 38.978 40.800 -0.596 0.000 1.155 154 D HN 0.401 nan 8.370 nan 0.000 0.450 155 H N 0.118 119.317 119.070 0.215 0.000 2.530 155 H HA 0.389 4.945 4.556 -0.000 0.000 0.246 155 H C -0.310 175.072 175.328 0.090 0.000 1.346 155 H CA -1.028 55.042 56.048 0.038 0.000 1.424 155 H CB 0.747 30.504 29.762 -0.008 0.000 1.445 155 H HN 0.077 nan 8.280 nan 0.000 0.511 156 V N -0.273 119.747 119.914 0.176 0.000 3.159 156 V HA 0.589 4.709 4.120 -0.000 0.000 0.308 156 V C -0.850 175.299 176.094 0.091 0.000 1.190 156 V CA -0.979 61.400 62.300 0.131 0.000 1.037 156 V CB 3.053 34.879 31.823 0.004 0.000 1.060 156 V HN 0.556 nan 8.190 nan 0.000 0.437 157 E N 2.303 122.548 120.200 0.074 0.000 2.432 157 E HA 0.432 4.782 4.350 -0.000 0.000 0.272 157 E C -1.276 175.342 176.600 0.030 0.000 0.937 157 E CA -0.376 56.079 56.400 0.092 0.000 0.812 157 E CB 2.468 32.279 29.700 0.184 0.000 1.377 157 E HN 0.822 nan 8.360 nan 0.000 0.399 158 L N 2.497 123.717 121.223 -0.004 0.000 2.357 158 L HA 0.628 4.968 4.340 -0.000 0.000 0.273 158 L C -0.553 176.298 176.870 -0.032 0.000 1.080 158 L CA -0.028 54.773 54.840 -0.064 0.000 0.803 158 L CB 0.988 42.983 42.059 -0.106 0.000 1.174 158 L HN 0.634 nan 8.230 nan 0.000 0.443 159 S N 1.521 117.174 115.700 -0.078 0.000 2.547 159 S HA 0.538 5.008 4.470 -0.000 0.000 0.270 159 S C -1.800 172.728 174.600 -0.121 0.000 1.150 159 S CA -0.881 57.289 58.200 -0.050 0.000 0.850 159 S CB 0.788 64.021 63.200 0.055 0.000 1.118 159 S HN 0.592 nan 8.310 nan 0.000 0.461 160 W N 0.649 121.851 121.300 -0.163 0.000 2.573 160 W HA 0.716 5.376 4.660 -0.000 0.000 0.326 160 W C -1.429 174.958 176.519 -0.220 0.000 1.049 160 W CA -0.150 57.165 57.345 -0.050 0.000 1.220 160 W CB 1.252 30.670 29.460 -0.069 0.000 1.373 160 W HN 0.683 nan 8.180 nan 0.000 0.507 161 W N 2.943 124.348 121.300 0.175 0.000 2.600 161 W HA 0.615 5.275 4.660 -0.000 0.000 0.325 161 W C -1.146 175.445 176.519 0.121 0.000 1.034 161 W CA -1.070 56.343 57.345 0.112 0.000 1.226 161 W CB 1.118 30.608 29.460 0.050 0.000 1.379 161 W HN -0.145 nan 8.180 nan 0.000 0.466 162 V N 4.488 124.556 119.914 0.256 0.000 2.384 162 V HA 0.236 4.356 4.120 -0.000 0.000 0.287 162 V C 0.233 176.406 176.094 0.131 0.000 1.020 162 V CA -1.194 61.201 62.300 0.158 0.000 0.850 162 V CB 1.207 33.140 31.823 0.184 0.000 0.987 162 V HN 0.720 nan 8.190 nan 0.000 0.436 163 N N 4.006 122.743 118.700 0.062 0.000 2.710 163 N HA -0.236 4.504 4.740 -0.000 0.000 0.249 163 N C 1.149 176.750 175.510 0.151 0.000 1.059 163 N CA 1.427 54.534 53.050 0.096 0.000 0.720 163 N CB -0.908 37.622 38.487 0.072 0.000 0.983 163 N HN 1.557 nan 8.380 nan 0.000 0.544 164 G N -1.271 107.665 108.800 0.225 0.000 2.157 164 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.239 164 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.239 164 G C -0.147 174.976 174.900 0.372 0.000 0.982 164 G CA 0.556 45.815 45.100 0.265 0.000 0.650 164 G HN 0.467 nan 8.290 nan 0.000 0.527 165 K N 0.562 121.154 120.400 0.320 0.000 2.507 165 K HA 0.334 4.654 4.320 -0.000 0.000 0.252 165 K C -0.243 176.317 176.600 -0.067 0.000 0.943 165 K CA -0.736 55.661 56.287 0.184 0.000 0.808 165 K CB 2.096 34.658 32.500 0.102 0.000 1.142 165 K HN 0.315 nan 8.250 nan 0.000 0.426 166 E N 3.332 123.174 120.200 -0.596 0.000 2.415 166 E HA 0.060 4.410 4.350 -0.000 0.000 0.260 166 E C -0.232 176.100 176.600 -0.446 0.000 1.016 166 E CA -0.400 55.326 56.400 -1.123 0.000 0.924 166 E CB 0.614 29.327 29.700 -1.646 0.000 0.961 166 E HN 0.364 nan 8.360 nan 0.000 0.459 167 V N 2.491 122.188 119.914 -0.363 0.000 3.093 167 V HA 0.440 4.560 4.120 -0.000 0.000 0.320 167 V C -0.314 175.555 176.094 -0.376 0.000 1.093 167 V CA -0.260 61.940 62.300 -0.167 0.000 1.016 167 V CB 1.639 33.410 31.823 -0.086 0.000 1.096 167 V HN 0.879 nan 8.190 nan 0.000 0.452 168 H N -0.608 118.405 119.070 -0.095 0.000 3.329 168 H HA 0.358 4.914 4.556 -0.000 0.000 0.234 168 H C 1.212 176.490 175.328 -0.083 0.000 0.957 168 H CA 0.692 56.694 56.048 -0.076 0.000 1.066 168 H CB 0.202 29.922 29.762 -0.070 0.000 1.435 168 H HN 0.745 nan 8.280 nan 0.000 0.513 169 S N 0.263 115.978 115.700 0.026 0.000 2.564 169 S HA 0.365 4.835 4.470 -0.000 0.000 0.278 169 S C 1.359 175.901 174.600 -0.097 0.000 1.333 169 S CA 0.712 58.890 58.200 -0.036 0.000 1.048 169 S CB 0.046 63.218 63.200 -0.047 0.000 0.900 169 S HN 0.870 nan 8.310 nan 0.000 0.505 170 G N 2.332 111.067 108.800 -0.107 0.000 2.179 170 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.257 170 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.257 170 G C -0.143 174.632 174.900 -0.208 0.000 1.010 170 G CA 0.302 45.310 45.100 -0.153 0.000 0.736 170 G HN 1.082 nan 8.290 nan 0.000 0.513 171 V N 0.042 119.855 119.914 -0.169 0.000 2.656 171 V HA 0.880 5.000 4.120 -0.000 0.000 0.307 171 V C 0.102 176.137 176.094 -0.099 0.000 1.051 171 V CA -0.216 61.965 62.300 -0.198 0.000 0.893 171 V CB 2.192 33.906 31.823 -0.181 0.000 0.999 171 V HN 1.271 nan 8.190 nan 0.000 0.426 172 S N 1.677 117.329 115.700 -0.080 0.000 2.668 172 S HA 0.709 5.179 4.470 -0.000 0.000 0.277 172 S C -0.704 173.911 174.600 0.024 0.000 1.170 172 S CA -0.585 57.600 58.200 -0.025 0.000 0.994 172 S CB 1.871 65.044 63.200 -0.044 0.000 1.051 172 S HN 0.628 nan 8.310 nan 0.000 0.484 173 T N 2.177 116.762 114.554 0.051 0.000 2.950 173 T HA 0.477 4.827 4.350 -0.000 0.000 0.288 173 T C -0.955 173.775 174.700 0.050 0.000 1.035 173 T CA -0.803 61.343 62.100 0.077 0.000 1.028 173 T CB 0.840 69.764 68.868 0.094 0.000 1.109 173 T HN 0.677 nan 8.240 nan 0.000 0.514 174 D N 2.764 123.197 120.400 0.055 0.000 2.371 174 D HA 0.136 4.776 4.640 -0.000 0.000 0.256 174 D C -1.503 174.821 176.300 0.040 0.000 1.193 174 D CA -1.308 52.718 54.000 0.043 0.000 0.881 174 D CB 1.317 42.148 40.800 0.052 0.000 1.143 174 D HN 0.206 nan 8.370 nan 0.000 0.473 175 P HA -0.129 nan 4.420 nan 0.000 0.218 175 P C 0.234 177.547 177.300 0.022 0.000 1.148 175 P CA 1.227 64.339 63.100 0.021 0.000 0.822 175 P CB 0.413 32.119 31.700 0.010 0.000 0.784 176 Q N -0.762 119.052 119.800 0.023 0.000 2.323 176 Q HA 0.348 4.688 4.340 -0.000 0.000 0.271 176 Q C -2.526 173.491 176.000 0.030 0.000 1.048 176 Q CA -2.714 53.098 55.803 0.015 0.000 0.792 176 Q CB 1.593 30.336 28.738 0.008 0.000 1.280 176 Q HN -0.075 nan 8.270 nan 0.000 0.441 177 P HA 0.174 nan 4.420 nan 0.000 0.282 177 P C -1.054 176.296 177.300 0.083 0.000 1.286 177 P CA -0.443 62.700 63.100 0.072 0.000 0.777 177 P CB 0.879 32.599 31.700 0.033 0.000 1.184 178 L N -1.315 119.998 121.223 0.150 0.000 2.371 178 L HA 0.490 4.830 4.340 -0.000 0.000 0.262 178 L C -0.502 176.480 176.870 0.187 0.000 1.006 178 L CA -0.996 53.931 54.840 0.146 0.000 0.818 178 L CB 2.149 44.263 42.059 0.092 0.000 1.354 178 L HN 0.206 nan 8.230 nan 0.000 0.415 179 K N 2.627 123.092 120.400 0.108 0.000 2.211 179 K HA 0.230 4.550 4.320 -0.000 0.000 0.275 179 K C 0.121 176.681 176.600 -0.066 0.000 1.024 179 K CA -0.367 55.894 56.287 -0.043 0.000 0.887 179 K CB 1.672 34.129 32.500 -0.072 0.000 1.084 179 K HN 0.637 nan 8.250 nan 0.000 0.463 180 E N 1.742 121.873 120.200 -0.115 0.000 2.208 180 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 180 E C -0.107 176.443 176.600 -0.083 0.000 0.988 180 E CA 0.997 57.347 56.400 -0.083 0.000 0.828 180 E CB 0.313 29.957 29.700 -0.094 0.000 0.763 180 E HN 0.449 nan 8.360 nan 0.000 0.478 181 Q N -0.469 119.265 119.800 -0.110 0.000 3.230 181 Q HA 0.144 4.484 4.340 -0.000 0.000 0.303 181 Q C -2.274 173.676 176.000 -0.084 0.000 0.884 181 Q CA -1.384 54.367 55.803 -0.088 0.000 0.859 181 Q CB 1.453 30.133 28.738 -0.096 0.000 1.432 181 Q HN 0.010 nan 8.270 nan 0.000 0.403 182 P HA -0.281 nan 4.420 nan 0.000 0.218 182 P C 1.164 178.442 177.300 -0.037 0.000 1.147 182 P CA 1.623 64.697 63.100 -0.045 0.000 0.827 182 P CB 0.241 31.928 31.700 -0.022 0.000 0.778 183 A N -1.577 121.221 122.820 -0.037 0.000 2.139 183 A HA -0.116 4.204 4.320 -0.000 0.000 0.221 183 A C 1.005 178.571 177.584 -0.031 0.000 1.159 183 A CA 1.120 53.139 52.037 -0.029 0.000 0.662 183 A CB -1.024 17.958 19.000 -0.030 0.000 0.796 183 A HN 0.187 nan 8.150 nan 0.000 0.463 184 L N -0.071 121.126 121.223 -0.044 0.000 2.333 184 L HA 0.232 4.572 4.340 -0.000 0.000 0.280 184 L C 0.835 177.685 176.870 -0.034 0.000 1.004 184 L CA -0.454 54.362 54.840 -0.040 0.000 0.820 184 L CB 1.627 43.652 42.059 -0.058 0.000 1.247 184 L HN 0.522 nan 8.230 nan 0.000 0.416 185 N N 0.101 118.798 118.700 -0.005 0.000 2.550 185 N HA -0.127 4.613 4.740 -0.000 0.000 0.186 185 N C 0.019 175.563 175.510 0.056 0.000 1.110 185 N CA 0.385 53.448 53.050 0.022 0.000 0.912 185 N CB 0.123 38.631 38.487 0.034 0.000 0.968 185 N HN 0.663 nan 8.380 nan 0.000 0.448 186 D N -0.304 120.125 120.400 0.047 0.000 2.501 186 D HA 0.030 4.670 4.640 -0.000 0.000 0.224 186 D C -0.177 176.183 176.300 0.101 0.000 1.202 186 D CA -0.462 53.627 54.000 0.148 0.000 0.829 186 D CB -0.064 40.744 40.800 0.013 0.000 1.023 186 D HN 0.036 nan 8.370 nan 0.000 0.499 187 S N 0.586 116.238 115.700 -0.080 0.000 2.549 187 S HA 0.123 4.593 4.470 -0.000 0.000 0.286 187 S C 0.490 174.858 174.600 -0.387 0.000 1.314 187 S CA -0.538 57.541 58.200 -0.203 0.000 1.062 187 S CB 0.475 63.541 63.200 -0.223 0.000 0.865 187 S HN 0.137 nan 8.310 nan 0.000 0.498 188 R N 2.367 122.687 120.500 -0.300 0.000 2.643 188 R HA 0.209 4.549 4.340 -0.000 0.000 0.270 188 R C -0.623 175.336 176.300 -0.568 0.000 1.061 188 R CA 0.092 55.977 56.100 -0.358 0.000 1.107 188 R CB 0.259 30.398 30.300 -0.270 0.000 0.999 188 R HN 0.585 nan 8.270 nan 0.000 0.460 189 Y N 0.062 120.003 120.300 -0.598 0.000 2.408 189 Y HA 0.577 5.127 4.550 -0.000 0.000 0.324 189 Y C 0.456 175.981 175.900 -0.624 0.000 1.302 189 Y CA -0.594 57.071 58.100 -0.725 0.000 1.384 189 Y CB 1.255 39.114 38.460 -1.001 0.000 1.367 189 Y HN 0.618 nan 8.280 nan 0.000 0.525 190 A N 1.135 124.002 122.820 0.078 0.000 2.547 190 A HA 0.727 5.047 4.320 -0.000 0.000 0.297 190 A C -2.327 175.507 177.584 0.417 0.000 1.056 190 A CA -0.562 51.726 52.037 0.418 0.000 0.688 190 A CB 1.552 20.665 19.000 0.189 0.000 1.282 190 A HN 0.599 nan 8.150 nan 0.000 0.400 191 L N 1.593 123.042 121.223 0.377 0.000 2.455 191 L HA 0.830 5.170 4.340 -0.000 0.000 0.264 191 L C -0.017 176.920 176.870 0.111 0.000 0.968 191 L CA 0.215 55.180 54.840 0.209 0.000 0.827 191 L CB 2.163 44.338 42.059 0.194 0.000 1.317 191 L HN 1.184 nan 8.230 nan 0.000 0.407 192 S N 2.661 118.417 115.700 0.093 0.000 2.739 192 S HA 0.964 5.434 4.470 -0.000 0.000 0.306 192 S C -0.538 174.130 174.600 0.114 0.000 1.115 192 S CA -0.179 58.074 58.200 0.089 0.000 0.985 192 S CB 1.732 64.968 63.200 0.059 0.000 1.133 192 S HN 1.086 nan 8.310 nan 0.000 0.541 193 S N -0.384 115.420 115.700 0.174 0.000 2.558 193 S HA 0.611 5.081 4.470 -0.000 0.000 0.277 193 S C -1.823 172.940 174.600 0.272 0.000 1.143 193 S CA -0.798 57.558 58.200 0.261 0.000 0.865 193 S CB 1.145 64.597 63.200 0.421 0.000 1.102 193 S HN 0.851 nan 8.310 nan 0.000 0.454 194 R N 1.390 121.932 120.500 0.071 0.000 2.740 194 R HA 0.793 5.133 4.340 -0.000 0.000 0.282 194 R C -1.558 174.455 176.300 -0.477 0.000 0.969 194 R CA -0.720 55.284 56.100 -0.160 0.000 0.918 194 R CB 1.804 32.025 30.300 -0.132 0.000 1.175 194 R HN 0.447 nan 8.270 nan 0.000 0.464 195 L N 1.499 122.288 121.223 -0.724 0.000 2.409 195 L HA 0.585 4.925 4.340 -0.000 0.000 0.272 195 L C -1.185 175.369 176.870 -0.527 0.000 0.980 195 L CA -0.411 53.934 54.840 -0.826 0.000 0.826 195 L CB 1.717 42.923 42.059 -1.420 0.000 1.268 195 L HN 0.612 nan 8.230 nan 0.000 0.407 196 R N 3.717 123.993 120.500 -0.373 0.000 2.740 196 R HA 0.941 5.281 4.340 -0.000 0.000 0.282 196 R C -1.450 174.722 176.300 -0.214 0.000 0.969 196 R CA -0.503 55.434 56.100 -0.272 0.000 0.918 196 R CB 1.922 32.097 30.300 -0.207 0.000 1.175 196 R HN 0.654 nan 8.270 nan 0.000 0.464 197 V N -0.684 119.137 119.914 -0.154 0.000 3.226 197 V HA 0.560 4.680 4.120 -0.000 0.000 0.304 197 V C -0.688 175.409 176.094 0.004 0.000 1.336 197 V CA -1.030 61.217 62.300 -0.088 0.000 1.066 197 V CB 1.717 33.523 31.823 -0.027 0.000 1.087 197 V HN 0.888 nan 8.190 nan 0.000 0.451 198 S N 1.059 116.790 115.700 0.052 0.000 2.531 198 S HA 0.574 5.044 4.470 -0.000 0.000 0.279 198 S C 1.388 176.123 174.600 0.224 0.000 1.305 198 S CA 0.116 58.382 58.200 0.110 0.000 1.058 198 S CB 1.000 64.265 63.200 0.109 0.000 0.899 198 S HN 2.104 nan 8.310 nan 0.000 0.493 199 A N 3.880 126.808 122.820 0.180 0.000 1.896 199 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 199 A C 2.573 180.323 177.584 0.277 0.000 1.206 199 A CA 2.752 54.935 52.037 0.244 0.000 0.647 199 A CB -2.306 16.795 19.000 0.168 0.000 0.828 199 A HN 1.332 nan 8.150 nan 0.000 0.455 200 T N -3.033 111.643 114.554 0.204 0.000 2.649 200 T HA -0.296 4.054 4.350 -0.000 0.000 0.268 200 T C 1.701 176.523 174.700 0.204 0.000 1.036 200 T CA 1.926 64.126 62.100 0.166 0.000 1.157 200 T CB -0.702 68.251 68.868 0.141 0.000 0.861 200 T HN 0.420 nan 8.240 nan 0.000 0.445 201 F N 0.715 120.758 119.950 0.154 0.000 2.134 201 F HA 0.056 4.583 4.527 -0.000 0.000 0.299 201 F C 2.435 178.424 175.800 0.315 0.000 1.097 201 F CA 1.299 59.420 58.000 0.200 0.000 1.264 201 F CB -0.395 38.732 39.000 0.212 0.000 1.001 201 F HN 0.353 nan 8.300 nan 0.000 0.479 202 W N 1.377 122.893 121.300 0.360 0.000 2.381 202 W HA -0.217 4.443 4.660 -0.000 0.000 0.301 202 W C 1.794 178.422 176.519 0.181 0.000 1.205 202 W CA 1.538 59.049 57.345 0.278 0.000 1.285 202 W CB -0.466 29.063 29.460 0.116 0.000 1.133 202 W HN 0.158 nan 8.180 nan 0.000 0.521 203 Q N 0.039 119.729 119.800 -0.183 0.000 2.291 203 Q HA -0.148 4.192 4.340 -0.000 0.000 0.206 203 Q C 0.657 176.490 176.000 -0.278 0.000 0.976 203 Q CA 0.783 56.393 55.803 -0.322 0.000 0.875 203 Q CB -0.387 28.305 28.738 -0.076 0.000 0.927 203 Q HN 0.062 nan 8.270 nan 0.000 0.450 204 D N 1.394 121.664 120.400 -0.216 0.000 2.339 204 D HA 0.004 4.644 4.640 -0.000 0.000 0.256 204 D C -1.670 174.514 176.300 -0.194 0.000 1.214 204 D CA -1.839 52.043 54.000 -0.196 0.000 0.877 204 D CB 1.222 41.890 40.800 -0.221 0.000 1.111 204 D HN 0.028 nan 8.370 nan 0.000 0.478 205 P HA -0.049 nan 4.420 nan 0.000 0.239 205 P C 0.796 178.092 177.300 -0.008 0.000 1.184 205 P CA 0.456 63.505 63.100 -0.085 0.000 0.760 205 P CB 0.358 31.982 31.700 -0.126 0.000 0.884 206 R N -0.631 119.854 120.500 -0.026 0.000 2.254 206 R HA 0.130 4.470 4.340 -0.000 0.000 0.195 206 R C 0.680 177.062 176.300 0.138 0.000 0.957 206 R CA -0.004 56.121 56.100 0.041 0.000 1.024 206 R CB -0.184 30.099 30.300 -0.028 0.000 0.952 206 R HN 0.328 nan 8.270 nan 0.000 0.484 207 N N 1.387 120.055 118.700 -0.054 0.000 2.442 207 N HA -0.016 4.724 4.740 -0.000 0.000 0.265 207 N C -0.750 174.546 175.510 -0.358 0.000 1.138 207 N CA -0.072 52.783 53.050 -0.324 0.000 0.956 207 N CB 0.538 38.591 38.487 -0.724 0.000 1.067 207 N HN 0.090 nan 8.380 nan 0.000 0.474 208 H N 2.372 121.074 119.070 -0.612 0.000 2.463 208 H HA 0.428 4.984 4.556 -0.000 0.000 0.332 208 H C -1.389 173.439 175.328 -0.834 0.000 1.127 208 H CA -0.460 55.015 56.048 -0.955 0.000 1.238 208 H CB 0.495 29.685 29.762 -0.953 0.000 1.478 208 H HN 0.317 nan 8.280 nan 0.000 0.499 209 F N 3.351 122.796 119.950 -0.842 0.000 2.529 209 F HA 0.474 5.001 4.527 -0.000 0.000 0.320 209 F C -0.070 175.428 175.800 -0.502 0.000 1.118 209 F CA -0.777 57.011 58.000 -0.352 0.000 0.915 209 F CB 1.683 40.690 39.000 0.012 0.000 1.161 209 F HN 0.394 nan 8.300 nan 0.000 0.445 210 R N 2.199 122.714 120.500 0.026 0.000 2.515 210 R HA 0.534 4.874 4.340 -0.000 0.000 0.291 210 R C -1.775 174.550 176.300 0.041 0.000 1.046 210 R CA -0.457 55.633 56.100 -0.018 0.000 0.914 210 R CB 1.536 31.822 30.300 -0.024 0.000 1.191 210 R HN 0.881 nan 8.270 nan 0.000 0.435 211 c N 5.116 123.569 118.600 -0.245 0.000 2.256 211 c HA 0.336 4.906 4.570 -0.000 0.000 0.333 211 c C 0.126 173.978 174.090 -0.397 0.000 1.183 211 c CA -0.237 55.660 56.329 -0.720 0.000 1.692 211 c CB 0.332 42.087 42.510 -1.258 0.000 2.274 211 c HN 0.877 nan 8.230 nan 0.000 0.509 212 Q N 4.037 123.706 119.800 -0.217 0.000 2.222 212 Q HA 0.711 5.051 4.340 -0.000 0.000 0.252 212 Q C -1.393 174.519 176.000 -0.148 0.000 0.926 212 Q CA -0.428 55.301 55.803 -0.124 0.000 0.899 212 Q CB 1.497 30.247 28.738 0.020 0.000 1.250 212 Q HN 0.682 nan 8.270 nan 0.000 0.441 213 V N 3.491 123.319 119.914 -0.144 0.000 2.567 213 V HA 0.162 4.282 4.120 -0.000 0.000 0.298 213 V C -1.101 174.925 176.094 -0.113 0.000 1.047 213 V CA -0.776 61.437 62.300 -0.145 0.000 0.880 213 V CB 1.726 33.420 31.823 -0.215 0.000 1.009 213 V HN 0.787 nan 8.190 nan 0.000 0.429 214 Q N 4.162 123.912 119.800 -0.084 0.000 2.296 214 Q HA 0.505 4.845 4.340 -0.000 0.000 0.257 214 Q C -1.411 174.501 176.000 -0.146 0.000 0.942 214 Q CA -0.082 55.632 55.803 -0.148 0.000 0.939 214 Q CB 1.180 29.838 28.738 -0.132 0.000 1.198 214 Q HN 0.566 nan 8.270 nan 0.000 0.429 215 F N 4.965 124.689 119.950 -0.376 0.000 2.444 215 F HA 0.425 4.952 4.527 -0.000 0.000 0.342 215 F C -1.711 173.856 175.800 -0.389 0.000 1.121 215 F CA -1.206 56.627 58.000 -0.280 0.000 0.997 215 F CB 0.797 39.705 39.000 -0.154 0.000 1.130 215 F HN 0.542 nan 8.300 nan 0.000 0.454 216 Y N 5.894 125.830 120.300 -0.607 0.000 2.594 216 Y HA 0.495 5.045 4.550 -0.000 0.000 0.342 216 Y C 0.790 176.181 175.900 -0.847 0.000 1.010 216 Y CA -0.046 57.700 58.100 -0.590 0.000 1.270 216 Y CB 0.814 39.054 38.460 -0.365 0.000 1.125 216 Y HN 0.766 nan 8.280 nan 0.000 0.513 217 G N 1.820 110.125 108.800 -0.825 0.000 3.271 217 G HA2 0.437 4.397 3.960 -0.000 0.000 0.174 217 G HA3 0.437 4.397 3.960 -0.000 0.000 0.174 217 G C -0.486 174.306 174.900 -0.181 0.000 1.385 217 G CA -0.583 44.174 45.100 -0.572 0.000 0.979 217 G HN 0.243 nan 8.290 nan 0.000 0.610 218 L N 0.314 121.453 121.223 -0.139 0.000 2.490 218 L HA 0.478 4.818 4.340 -0.000 0.000 0.245 218 L C 1.060 177.898 176.870 -0.054 0.000 1.185 218 L CA -0.399 54.404 54.840 -0.060 0.000 0.813 218 L CB 1.178 43.198 42.059 -0.065 0.000 1.233 218 L HN 0.546 nan 8.230 nan 0.000 0.489 219 S N -1.846 113.845 115.700 -0.015 0.000 2.549 219 S HA 0.293 4.763 4.470 -0.000 0.000 0.297 219 S C 0.653 175.248 174.600 -0.009 0.000 1.115 219 S CA -0.648 57.548 58.200 -0.006 0.000 1.059 219 S CB 1.129 64.340 63.200 0.017 0.000 1.046 219 S HN 0.652 nan 8.310 nan 0.000 0.506 220 E N 1.375 121.568 120.200 -0.011 0.000 2.333 220 E HA -0.277 4.073 4.350 -0.000 0.000 0.200 220 E C 1.255 177.865 176.600 0.016 0.000 1.010 220 E CA 1.785 58.182 56.400 -0.005 0.000 0.841 220 E CB -0.291 29.406 29.700 -0.005 0.000 0.757 220 E HN 0.871 nan 8.360 nan 0.000 0.508 221 N N -0.044 118.669 118.700 0.021 0.000 2.368 221 N HA -0.077 4.663 4.740 -0.000 0.000 0.176 221 N C 0.172 175.709 175.510 0.045 0.000 1.021 221 N CA 0.324 53.392 53.050 0.030 0.000 0.888 221 N CB -0.047 38.455 38.487 0.025 0.000 0.995 221 N HN -0.051 nan 8.380 nan 0.000 0.437 222 D N 1.502 121.933 120.400 0.051 0.000 2.443 222 D HA -0.083 4.557 4.640 -0.000 0.000 0.234 222 D C 0.149 176.515 176.300 0.110 0.000 1.172 222 D CA 0.465 54.510 54.000 0.074 0.000 0.878 222 D CB 0.488 41.334 40.800 0.078 0.000 1.204 222 D HN 0.588 nan 8.370 nan 0.000 0.453 223 E N 1.221 121.491 120.200 0.117 0.000 2.180 223 E HA 0.194 4.544 4.350 -0.000 0.000 0.283 223 E C -0.646 176.087 176.600 0.222 0.000 1.061 223 E CA -0.709 55.768 56.400 0.129 0.000 0.861 223 E CB 1.036 30.777 29.700 0.068 0.000 1.056 223 E HN 0.423 nan 8.360 nan 0.000 0.407 224 W N 4.561 125.856 121.300 -0.009 0.000 2.632 224 W HA 0.216 4.876 4.660 -0.000 0.000 0.328 224 W C -0.447 176.063 176.519 -0.015 0.000 1.044 224 W CA -0.484 56.852 57.345 -0.016 0.000 1.225 224 W CB 2.269 31.718 29.460 -0.017 0.000 1.396 224 W HN 0.816 nan 8.180 nan 0.000 0.499 225 T N -0.397 113.701 114.554 -0.761 0.000 2.992 225 T HA 0.062 4.412 4.350 -0.000 0.000 0.255 225 T C 0.393 174.715 174.700 -0.631 0.000 0.938 225 T CA -0.099 61.687 62.100 -0.523 0.000 0.895 225 T CB 0.299 68.976 68.868 -0.319 0.000 1.221 225 T HN 0.307 nan 8.240 nan 0.000 0.512 226 Q N 2.342 121.490 119.800 -1.086 0.000 2.428 226 Q HA 0.137 4.477 4.340 -0.000 0.000 0.276 226 Q C 0.299 176.148 176.000 -0.252 0.000 1.059 226 Q CA 0.089 55.513 55.803 -0.632 0.000 0.923 226 Q CB 0.241 28.561 28.738 -0.696 0.000 1.283 226 Q HN 0.268 nan 8.270 nan 0.000 0.447 227 D N 1.098 121.440 120.400 -0.097 0.000 2.488 227 D HA -0.053 4.587 4.640 -0.000 0.000 0.260 227 D C -0.049 176.305 176.300 0.091 0.000 1.273 227 D CA 0.168 54.170 54.000 0.003 0.000 0.912 227 D CB 0.060 40.860 40.800 -0.001 0.000 0.982 227 D HN 0.433 nan 8.370 nan 0.000 0.492 228 R N -1.897 118.723 120.500 0.200 0.000 2.817 228 R HA 0.734 5.074 4.340 -0.000 0.000 0.268 228 R C -0.770 175.765 176.300 0.393 0.000 1.027 228 R CA -1.049 55.205 56.100 0.257 0.000 0.928 228 R CB 0.652 31.098 30.300 0.243 0.000 1.228 228 R HN -0.149 nan 8.270 nan 0.000 0.469 229 A N 1.528 124.460 122.820 0.187 0.000 2.531 229 A HA 0.096 4.416 4.320 -0.000 0.000 0.236 229 A C -0.129 177.322 177.584 -0.221 0.000 1.062 229 A CA -0.053 52.017 52.037 0.055 0.000 0.760 229 A CB 0.121 19.114 19.000 -0.011 0.000 0.995 229 A HN 0.703 nan 8.150 nan 0.000 0.501 230 K N 3.996 124.092 120.400 -0.506 0.000 2.402 230 K HA 0.121 4.441 4.320 -0.000 0.000 0.285 230 K C -2.060 174.059 176.600 -0.801 0.000 1.054 230 K CA -1.330 54.176 56.287 -1.301 0.000 1.001 230 K CB 0.427 32.496 32.500 -0.718 0.000 0.946 230 K HN 0.444 nan 8.250 nan 0.000 0.473 231 P HA -0.037 nan 4.420 nan 0.000 0.244 231 P C -0.107 177.055 177.300 -0.230 0.000 1.723 231 P CA -0.140 62.732 63.100 -0.379 0.000 1.110 231 P CB -0.309 31.179 31.700 -0.353 0.000 1.972 232 V N -0.119 119.671 119.914 -0.206 0.000 3.036 232 V HA 0.404 4.524 4.120 -0.000 0.000 0.308 232 V C 0.551 176.528 176.094 -0.194 0.000 1.070 232 V CA -0.522 61.671 62.300 -0.180 0.000 1.056 232 V CB 0.232 31.967 31.823 -0.146 0.000 1.084 232 V HN 0.141 nan 8.190 nan 0.000 0.471 233 T N 4.658 119.065 114.554 -0.246 0.000 2.871 233 T HA 0.349 4.699 4.350 -0.000 0.000 0.296 233 T C 0.113 174.675 174.700 -0.230 0.000 0.998 233 T CA 0.606 62.500 62.100 -0.343 0.000 1.162 233 T CB -0.323 68.403 68.868 -0.236 0.000 0.947 233 T HN 1.046 nan 8.240 nan 0.000 0.536 234 Q N 2.721 122.397 119.800 -0.208 0.000 2.781 234 Q HA 0.707 5.047 4.340 -0.000 0.000 0.364 234 Q C -1.542 174.392 176.000 -0.111 0.000 0.717 234 Q CA -1.072 54.661 55.803 -0.116 0.000 0.884 234 Q CB 1.308 30.025 28.738 -0.035 0.000 1.208 234 Q HN 0.508 nan 8.270 nan 0.000 0.502 235 I N 0.994 121.516 120.570 -0.080 0.000 2.569 235 I HA 0.541 4.711 4.170 -0.000 0.000 0.290 235 I C -1.230 174.837 176.117 -0.084 0.000 1.088 235 I CA -1.157 60.086 61.300 -0.095 0.000 1.047 235 I CB 2.497 40.421 38.000 -0.126 0.000 1.237 235 I HN 0.371 nan 8.210 nan 0.000 0.421 236 V N 4.135 123.990 119.914 -0.098 0.000 2.604 236 V HA 0.639 4.759 4.120 -0.000 0.000 0.305 236 V C -0.262 175.752 176.094 -0.134 0.000 1.043 236 V CA -0.331 61.906 62.300 -0.106 0.000 0.888 236 V CB 2.025 33.780 31.823 -0.113 0.000 0.995 236 V HN 0.822 nan 8.190 nan 0.000 0.429 237 S N 1.697 117.323 115.700 -0.123 0.000 2.627 237 S HA 0.961 5.431 4.470 -0.000 0.000 0.283 237 S C -0.692 173.838 174.600 -0.117 0.000 1.127 237 S CA -0.394 57.721 58.200 -0.141 0.000 0.863 237 S CB 2.157 65.271 63.200 -0.144 0.000 1.121 237 S HN 1.238 nan 8.310 nan 0.000 0.479 238 A N 1.477 124.218 122.820 -0.132 0.000 2.520 238 A HA 0.780 5.100 4.320 -0.000 0.000 0.298 238 A C -1.082 176.445 177.584 -0.095 0.000 1.051 238 A CA -0.797 51.179 52.037 -0.101 0.000 0.690 238 A CB 1.300 20.228 19.000 -0.120 0.000 1.281 238 A HN 0.827 nan 8.150 nan 0.000 0.402 239 E N 0.699 120.869 120.200 -0.050 0.000 2.445 239 E HA 0.879 5.229 4.350 -0.000 0.000 0.273 239 E C -0.492 176.093 176.600 -0.025 0.000 0.961 239 E CA -0.955 55.397 56.400 -0.081 0.000 0.807 239 E CB 2.181 31.815 29.700 -0.110 0.000 1.362 239 E HN 1.427 nan 8.360 nan 0.000 0.453 240 A N 0.195 122.974 122.820 -0.068 0.000 2.593 240 A HA 0.666 4.986 4.320 -0.000 0.000 0.290 240 A C -2.219 175.428 177.584 0.105 0.000 1.126 240 A CA -0.901 51.221 52.037 0.141 0.000 0.695 240 A CB 1.025 20.192 19.000 0.279 0.000 1.290 240 A HN 0.601 nan 8.150 nan 0.000 0.414 241 W N -0.070 121.472 121.300 0.404 0.000 2.736 241 W HA 0.558 5.218 4.660 -0.000 0.000 0.335 241 W C 0.694 177.256 176.519 0.071 0.000 1.059 241 W CA -0.210 57.313 57.345 0.296 0.000 1.226 241 W CB 2.067 31.617 29.460 0.151 0.000 1.416 241 W HN 1.089 nan 8.180 nan 0.000 0.505 242 G N 2.767 111.695 108.800 0.213 0.000 2.340 242 G HA2 0.437 4.397 3.960 -0.000 0.000 0.245 242 G HA3 0.437 4.397 3.960 -0.000 0.000 0.245 242 G C -0.421 174.131 174.900 -0.580 0.000 1.294 242 G CA -0.559 44.186 45.100 -0.591 0.000 0.896 242 G HN 0.513 nan 8.290 nan 0.000 0.522 243 R N 1.832 121.768 120.500 -0.940 0.000 2.686 243 R HA 0.690 5.029 4.340 -0.000 0.000 0.283 243 R C 0.649 176.738 176.300 -0.352 0.000 0.978 243 R CA -0.404 55.455 56.100 -0.401 0.000 0.897 243 R CB 1.563 31.773 30.300 -0.149 0.000 1.192 243 R HN 0.393 nan 8.270 nan 0.000 0.457 244 A N 3.016 125.728 122.820 -0.180 0.000 1.830 244 A HA -0.152 4.168 4.320 -0.000 0.000 0.214 244 A C 0.613 178.185 177.584 -0.020 0.000 1.218 244 A CA 1.655 53.633 52.037 -0.098 0.000 0.628 244 A CB -0.951 18.013 19.000 -0.060 0.000 0.860 244 A HN 1.005 nan 8.150 nan 0.000 0.454 245 D N 0.000 120.403 120.400 0.005 0.000 6.856 245 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 245 D CA 0.000 54.027 54.000 0.044 0.000 0.868 245 D CB 0.000 40.823 40.800 0.038 0.000 0.688 245 D HN 0.000 nan 8.370 nan 0.000 0.683