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 1rvj_1_H DATA FIRST_RESID 11 DATA SEQUENCE DLASLAIYSF WIFLAGLIYY LQTENMREGY PLENEDGTPA ANQGPFPLPK DATA SEQUENCE PKTFILPHGR GTLTVPGPES EDRPIALART AVSEGFPHAP TGDPMKDGVG DATA SEQUENCE PASWVARRDL PELDGHGHNK IKPMKAAAGF HVSAGKNPIG LPVRGCDLEI DATA SEQUENCE AGKVVDIWVD IPEQMAHFLE VELKDGSTRL LPMQMVKVQS NRVHVNALSS DATA SEQUENCE DLFAGIPTIK SPTEVTLLEE DKICGYVAGG LMYAAPKR 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 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.318 176.300 0.031 0.000 2.045 11 D CA 0.000 54.011 54.000 0.018 0.000 0.868 11 D CB 0.000 40.811 40.800 0.018 0.000 0.688 12 L N 2.925 124.165 121.223 0.028 0.000 2.017 12 L HA -0.034 4.306 4.340 0.000 0.000 0.208 12 L C 2.010 178.907 176.870 0.045 0.000 1.073 12 L CA 2.605 57.466 54.840 0.034 0.000 0.745 12 L CB -1.229 40.843 42.059 0.023 0.000 0.894 12 L HN 0.674 nan 8.230 nan 0.000 0.432 13 A N -1.094 121.749 122.820 0.039 0.000 1.902 13 A HA -0.178 4.142 4.320 0.000 0.000 0.217 13 A C 2.391 180.020 177.584 0.076 0.000 1.181 13 A CA 1.889 53.954 52.037 0.045 0.000 0.623 13 A CB -0.606 18.414 19.000 0.034 0.000 0.818 13 A HN 0.537 nan 8.150 nan 0.000 0.443 14 S N -0.551 115.194 115.700 0.074 0.000 2.399 14 S HA -0.117 4.353 4.470 0.000 0.000 0.231 14 S C 1.815 176.506 174.600 0.151 0.000 1.022 14 S CA 1.344 59.602 58.200 0.098 0.000 0.983 14 S CB -0.356 62.875 63.200 0.052 0.000 0.803 14 S HN 0.505 nan 8.310 nan 0.000 0.480 15 L N 1.976 123.277 121.223 0.130 0.000 2.027 15 L HA 0.100 4.440 4.340 0.000 0.000 0.206 15 L C 2.349 179.342 176.870 0.205 0.000 1.074 15 L CA 1.794 56.742 54.840 0.180 0.000 0.745 15 L CB -1.098 41.032 42.059 0.118 0.000 0.898 15 L HN 0.218 nan 8.230 nan 0.000 0.433 16 A N -0.408 122.495 122.820 0.139 0.000 1.877 16 A HA -0.228 4.092 4.320 0.000 0.000 0.216 16 A C 2.288 179.975 177.584 0.171 0.000 1.186 16 A CA 2.112 54.220 52.037 0.118 0.000 0.620 16 A CB -0.993 18.043 19.000 0.061 0.000 0.822 16 A HN 0.483 nan 8.150 nan 0.000 0.443 17 I N -1.874 118.813 120.570 0.195 0.000 2.315 17 I HA -0.174 3.996 4.170 0.000 0.000 0.248 17 I C 2.193 178.577 176.117 0.446 0.000 1.117 17 I CA 1.394 62.852 61.300 0.263 0.000 1.404 17 I CB -0.497 37.657 38.000 0.257 0.000 1.071 17 I HN 0.497 nan 8.210 nan 0.000 0.419 18 Y N 0.721 121.187 120.300 0.277 0.000 2.145 18 Y HA -0.217 4.333 4.550 0.000 0.000 0.286 18 Y C 2.586 178.647 175.900 0.268 0.000 1.145 18 Y CA 1.868 60.136 58.100 0.280 0.000 1.148 18 Y CB -0.775 37.781 38.460 0.161 0.000 0.981 18 Y HN 0.180 nan 8.280 nan 0.000 0.507 19 S N 0.402 116.155 115.700 0.088 0.000 2.356 19 S HA -0.208 4.262 4.470 0.000 0.000 0.223 19 S C 1.814 176.434 174.600 0.034 0.000 1.032 19 S CA 1.397 59.578 58.200 -0.031 0.000 1.005 19 S CB -1.010 62.223 63.200 0.055 0.000 0.867 19 S HN 0.590 nan 8.310 nan 0.000 0.449 20 F N 0.982 120.931 119.950 -0.002 0.000 2.120 20 F HA -0.173 4.354 4.527 0.000 0.000 0.300 20 F C 1.811 177.614 175.800 0.004 0.000 1.095 20 F CA 1.387 59.371 58.000 -0.027 0.000 1.249 20 F CB -0.471 38.431 39.000 -0.164 0.000 0.995 20 F HN 0.231 nan 8.300 nan 0.000 0.480 21 W N 0.247 121.594 121.300 0.079 0.000 2.363 21 W HA -0.205 4.455 4.660 0.000 0.000 0.296 21 W C 2.309 178.745 176.519 -0.139 0.000 1.212 21 W CA 0.648 57.986 57.345 -0.012 0.000 1.260 21 W CB -0.297 29.205 29.460 0.070 0.000 1.131 21 W HN -0.020 nan 8.180 nan 0.000 0.530 22 I N -0.629 119.960 120.570 0.031 0.000 2.179 22 I HA -0.302 3.868 4.170 0.000 0.000 0.242 22 I C 2.239 178.317 176.117 -0.064 0.000 1.088 22 I CA 1.544 62.806 61.300 -0.063 0.000 1.357 22 I CB -1.898 36.005 38.000 -0.162 0.000 1.051 22 I HN 0.013 nan 8.210 nan 0.000 0.409 23 F N 2.023 121.826 119.950 -0.244 0.000 2.069 23 F HA -0.273 4.254 4.527 0.000 0.000 0.298 23 F C 2.422 178.032 175.800 -0.317 0.000 1.113 23 F CA 1.651 59.479 58.000 -0.288 0.000 1.214 23 F CB -0.664 38.108 39.000 -0.380 0.000 0.978 23 F HN -0.010 nan 8.300 nan 0.000 0.474 24 L N 0.866 121.723 121.223 -0.610 0.000 2.129 24 L HA -0.115 4.225 4.340 0.000 0.000 0.212 24 L C 2.356 179.060 176.870 -0.277 0.000 1.087 24 L CA 2.075 56.567 54.840 -0.579 0.000 0.757 24 L CB -1.335 40.416 42.059 -0.513 0.000 0.896 24 L HN 0.249 nan 8.230 nan 0.000 0.434 25 A N -0.824 121.921 122.820 -0.125 0.000 1.897 25 A HA 0.018 4.338 4.320 0.000 0.000 0.215 25 A C 2.333 179.901 177.584 -0.027 0.000 1.181 25 A CA 1.270 53.300 52.037 -0.011 0.000 0.620 25 A CB -1.444 17.572 19.000 0.027 0.000 0.821 25 A HN 0.497 nan 8.150 nan 0.000 0.443 26 G N -0.290 108.440 108.800 -0.117 0.000 2.422 26 G HA2 -0.087 3.873 3.960 0.000 0.000 0.218 26 G HA3 -0.087 3.873 3.960 0.000 0.000 0.218 26 G C 1.482 176.357 174.900 -0.042 0.000 1.140 26 G CA 1.134 46.197 45.100 -0.062 0.000 0.775 26 G HN 0.478 nan 8.290 nan 0.000 0.545 27 L N 0.611 121.652 121.223 -0.303 0.000 2.056 27 L HA 0.130 4.470 4.340 0.000 0.000 0.207 27 L C 2.604 179.458 176.870 -0.027 0.000 1.078 27 L CA 1.334 56.013 54.840 -0.269 0.000 0.749 27 L CB -0.306 41.364 42.059 -0.647 0.000 0.901 27 L HN 0.223 nan 8.230 nan 0.000 0.433 28 I N -1.591 118.955 120.570 -0.041 0.000 2.286 28 I HA -0.311 3.859 4.170 0.000 0.000 0.248 28 I C 2.352 178.490 176.117 0.036 0.000 1.115 28 I CA 1.397 62.696 61.300 -0.002 0.000 1.392 28 I CB -0.381 37.644 38.000 0.041 0.000 1.065 28 I HN 0.375 nan 8.210 nan 0.000 0.418 29 Y N 1.157 121.480 120.300 0.040 0.000 2.070 29 Y HA -0.400 4.150 4.550 0.000 0.000 0.280 29 Y C 2.655 178.571 175.900 0.027 0.000 1.148 29 Y CA 2.036 60.221 58.100 0.143 0.000 1.125 29 Y CB -0.986 37.575 38.460 0.167 0.000 0.975 29 Y HN 0.240 nan 8.280 nan 0.000 0.492 30 Y N 0.408 120.693 120.300 -0.025 0.000 2.081 30 Y HA -0.326 4.224 4.550 0.000 0.000 0.280 30 Y C 2.160 177.938 175.900 -0.202 0.000 1.163 30 Y CA 2.252 60.274 58.100 -0.131 0.000 1.135 30 Y CB -0.912 37.515 38.460 -0.055 0.000 0.970 30 Y HN 0.224 nan 8.280 nan 0.000 0.498 31 L N -0.049 120.943 121.223 -0.385 0.000 2.042 31 L HA -0.253 4.087 4.340 0.000 0.000 0.210 31 L C 2.630 179.218 176.870 -0.470 0.000 1.076 31 L CA 1.838 56.394 54.840 -0.472 0.000 0.749 31 L CB -0.675 41.255 42.059 -0.216 0.000 0.893 31 L HN 0.285 nan 8.230 nan 0.000 0.432 32 Q N 0.028 119.527 119.800 -0.501 0.000 2.119 32 Q HA -0.165 4.175 4.340 0.000 0.000 0.201 32 Q C 2.186 177.801 176.000 -0.642 0.000 0.972 32 Q CA 2.396 57.801 55.803 -0.664 0.000 0.847 32 Q CB -0.394 27.631 28.738 -1.188 0.000 0.903 32 Q HN 0.614 nan 8.270 nan 0.000 0.433 33 T N -2.004 112.181 114.554 -0.614 0.000 2.812 33 T HA -0.066 4.284 4.350 0.000 0.000 0.264 33 T C 1.525 175.979 174.700 -0.411 0.000 1.042 33 T CA 1.033 62.836 62.100 -0.495 0.000 1.140 33 T CB -0.288 68.305 68.868 -0.459 0.000 0.870 33 T HN 0.132 nan 8.240 nan 0.000 0.445 34 E N 1.986 121.903 120.200 -0.471 0.000 2.118 34 E HA -0.070 4.281 4.350 0.000 0.000 0.195 34 E C 1.771 178.210 176.600 -0.267 0.000 0.992 34 E CA 0.786 56.957 56.400 -0.382 0.000 0.804 34 E CB -0.494 28.892 29.700 -0.524 0.000 0.741 34 E HN 0.619 nan 8.360 nan 0.000 0.458 35 N N -0.104 118.418 118.700 -0.296 0.000 2.421 35 N HA 0.037 4.777 4.740 0.000 0.000 0.201 35 N C 0.705 176.099 175.510 -0.194 0.000 1.198 35 N CA 0.161 53.088 53.050 -0.205 0.000 0.838 35 N CB 0.140 38.509 38.487 -0.198 0.000 1.011 35 N HN 0.184 nan 8.380 nan 0.000 0.463 36 M N -0.475 118.956 119.600 -0.281 0.000 2.484 36 M HA 0.180 4.660 4.480 0.000 0.000 0.307 36 M C 0.858 177.087 176.300 -0.118 0.000 1.149 36 M CA -0.023 55.045 55.300 -0.387 0.000 0.972 36 M CB 0.522 32.668 32.600 -0.756 0.000 1.400 36 M HN -0.118 nan 8.290 nan 0.000 0.508 37 R N 0.728 121.197 120.500 -0.052 0.000 2.328 37 R HA 0.112 4.452 4.340 0.000 0.000 0.200 37 R C -0.332 176.008 176.300 0.067 0.000 0.983 37 R CA 0.620 56.727 56.100 0.012 0.000 1.062 37 R CB 0.184 30.497 30.300 0.022 0.000 0.956 37 R HN 0.288 nan 8.270 nan 0.000 0.479 38 E N -1.048 119.220 120.200 0.112 0.000 2.352 38 E HA 0.217 4.567 4.350 0.000 0.000 0.280 38 E C -0.085 176.607 176.600 0.152 0.000 0.930 38 E CA -0.062 56.400 56.400 0.103 0.000 0.765 38 E CB 2.026 31.759 29.700 0.054 0.000 1.219 38 E HN 0.115 nan 8.360 nan 0.000 0.434 39 G N 1.504 110.336 108.800 0.052 0.000 2.234 39 G HA2 -0.301 3.659 3.960 0.000 0.000 0.260 39 G HA3 -0.301 3.659 3.960 0.000 0.000 0.260 39 G C -0.350 174.425 174.900 -0.209 0.000 0.987 39 G CA 0.523 45.577 45.100 -0.077 0.000 0.625 39 G HN 0.379 nan 8.290 nan 0.000 0.532 40 Y N 0.829 121.116 120.300 -0.021 0.000 2.487 40 Y HA 0.606 5.157 4.550 0.000 0.000 0.337 40 Y C -1.803 174.091 175.900 -0.010 0.000 1.076 40 Y CA -2.381 55.710 58.100 -0.015 0.000 1.115 40 Y CB 1.182 39.633 38.460 -0.016 0.000 1.235 40 Y HN -0.047 nan 8.280 nan 0.000 0.468 41 P HA 0.119 nan 4.420 nan 0.000 0.272 41 P C -0.675 176.606 177.300 -0.032 0.000 1.230 41 P CA -0.307 62.871 63.100 0.131 0.000 0.788 41 P CB 0.562 32.313 31.700 0.085 0.000 0.949 42 L N 1.164 122.350 121.223 -0.061 0.000 2.467 42 L HA 0.179 4.519 4.340 0.000 0.000 0.270 42 L C 0.972 177.795 176.870 -0.078 0.000 1.205 42 L CA 0.413 55.157 54.840 -0.159 0.000 0.828 42 L CB -0.029 41.963 42.059 -0.112 0.000 1.101 42 L HN 0.407 nan 8.230 nan 0.000 0.479 43 E N 1.026 121.172 120.200 -0.091 0.000 2.359 43 E HA 0.376 4.727 4.350 0.000 0.000 0.266 43 E C -1.159 175.412 176.600 -0.049 0.000 0.920 43 E CA -1.016 55.348 56.400 -0.060 0.000 0.788 43 E CB 1.597 31.255 29.700 -0.069 0.000 1.279 43 E HN 0.486 nan 8.360 nan 0.000 0.438 44 N N 1.150 119.830 118.700 -0.032 0.000 2.493 44 N HA 0.038 4.778 4.740 0.000 0.000 0.275 44 N C 0.469 175.960 175.510 -0.032 0.000 1.186 44 N CA -0.057 52.982 53.050 -0.018 0.000 0.978 44 N CB 0.762 39.247 38.487 -0.003 0.000 1.184 44 N HN 0.521 nan 8.380 nan 0.000 0.487 45 E N 0.078 120.269 120.200 -0.015 0.000 2.333 45 E HA -0.222 4.128 4.350 0.000 0.000 0.200 45 E C 0.234 176.790 176.600 -0.073 0.000 1.010 45 E CA 1.045 57.413 56.400 -0.053 0.000 0.841 45 E CB -0.092 29.641 29.700 0.055 0.000 0.757 45 E HN 0.557 nan 8.360 nan 0.000 0.508 46 D N -0.734 119.645 120.400 -0.034 0.000 2.339 46 D HA 0.036 4.676 4.640 0.000 0.000 0.217 46 D C 1.333 177.608 176.300 -0.042 0.000 1.050 46 D CA 0.672 54.653 54.000 -0.032 0.000 0.856 46 D CB 0.407 41.201 40.800 -0.009 0.000 0.922 46 D HN 0.186 nan 8.370 nan 0.000 0.518 47 G N 0.005 108.774 108.800 -0.051 0.000 2.176 47 G HA2 -0.233 3.727 3.960 0.000 0.000 0.232 47 G HA3 -0.233 3.727 3.960 0.000 0.000 0.232 47 G C 0.453 175.332 174.900 -0.035 0.000 0.986 47 G CA 0.355 45.425 45.100 -0.050 0.000 0.643 47 G HN 0.787 nan 8.290 nan 0.000 0.522 48 T N -0.828 113.711 114.554 -0.026 0.000 2.918 48 T HA 0.661 5.011 4.350 0.000 0.000 0.283 48 T C -2.634 172.057 174.700 -0.015 0.000 1.001 48 T CA -1.788 60.302 62.100 -0.016 0.000 1.041 48 T CB 2.313 71.176 68.868 -0.009 0.000 1.028 48 T HN 0.012 nan 8.240 nan 0.000 0.511 49 P HA 0.288 nan 4.420 nan 0.000 0.262 49 P C -0.452 176.849 177.300 0.001 0.000 1.182 49 P CA -0.055 63.044 63.100 -0.002 0.000 0.761 49 P CB 0.084 31.788 31.700 0.007 0.000 0.795 50 A N 3.686 126.506 122.820 0.000 0.000 2.332 50 A HA 0.485 4.805 4.320 0.000 0.000 0.258 50 A C 1.553 179.147 177.584 0.015 0.000 1.087 50 A CA 0.354 52.394 52.037 0.005 0.000 0.802 50 A CB 0.021 19.021 19.000 0.001 0.000 1.042 50 A HN 0.555 nan 8.150 nan 0.000 0.489 51 A N 1.456 124.286 122.820 0.016 0.000 1.841 51 A HA -0.043 4.277 4.320 0.000 0.000 0.214 51 A C 1.234 178.833 177.584 0.025 0.000 1.195 51 A CA 1.676 53.724 52.037 0.018 0.000 0.611 51 A CB -0.687 18.322 19.000 0.015 0.000 0.835 51 A HN 0.917 nan 8.150 nan 0.000 0.443 52 N N 0.153 118.869 118.700 0.027 0.000 2.408 52 N HA 0.182 4.922 4.740 0.000 0.000 0.257 52 N C 0.355 175.897 175.510 0.055 0.000 1.064 52 N CA -0.062 53.009 53.050 0.035 0.000 0.952 52 N CB 0.796 39.301 38.487 0.030 0.000 1.093 52 N HN 0.211 nan 8.380 nan 0.000 0.490 53 Q N 2.413 122.255 119.800 0.070 0.000 2.352 53 Q HA 0.272 4.612 4.340 0.000 0.000 0.212 53 Q C 0.501 176.586 176.000 0.143 0.000 0.888 53 Q CA 0.430 56.303 55.803 0.116 0.000 0.934 53 Q CB 0.370 29.176 28.738 0.114 0.000 1.093 53 Q HN 0.869 nan 8.270 nan 0.000 0.523 54 G N 1.945 110.802 108.800 0.095 0.000 2.612 54 G HA2 -0.149 3.811 3.960 0.000 0.000 0.686 54 G HA3 -0.149 3.811 3.960 0.000 0.000 0.686 54 G C -2.106 172.808 174.900 0.023 0.000 1.274 54 G CA -0.290 44.865 45.100 0.092 0.000 0.849 54 G HN 0.030 nan 8.290 nan 0.000 0.595 55 P HA 0.165 nan 4.420 nan 0.000 0.233 55 P C 0.226 177.347 177.300 -0.298 0.000 1.167 55 P CA 0.641 63.595 63.100 -0.243 0.000 0.770 55 P CB 0.056 31.519 31.700 -0.395 0.000 0.837 56 F N 3.335 123.300 119.950 0.025 0.000 2.411 56 F HA 0.380 4.908 4.527 0.000 0.000 0.350 56 F C -1.437 174.318 175.800 -0.075 0.000 1.114 56 F CA -2.641 55.337 58.000 -0.036 0.000 1.135 56 F CB 0.342 39.245 39.000 -0.161 0.000 1.120 56 F HN -0.092 nan 8.300 nan 0.000 0.495 57 P HA 0.283 nan 4.420 nan 0.000 0.278 57 P C -0.732 176.546 177.300 -0.038 0.000 1.266 57 P CA -0.494 62.630 63.100 0.040 0.000 0.807 57 P CB 1.431 33.177 31.700 0.076 0.000 1.094 58 L N 1.913 123.116 121.223 -0.032 0.000 2.397 58 L HA 0.285 4.625 4.340 0.000 0.000 0.271 58 L C -1.458 175.375 176.870 -0.061 0.000 1.148 58 L CA -1.705 53.096 54.840 -0.067 0.000 0.825 58 L CB 0.428 42.476 42.059 -0.019 0.000 1.117 58 L HN 0.346 nan 8.230 nan 0.000 0.456 59 P HA 0.082 nan 4.420 nan 0.000 0.276 59 P C -1.066 176.215 177.300 -0.031 0.000 1.244 59 P CA -0.673 62.386 63.100 -0.068 0.000 0.801 59 P CB 0.889 32.527 31.700 -0.104 0.000 1.006 60 K N 2.210 122.601 120.400 -0.014 0.000 2.401 60 K HA 0.170 4.490 4.320 0.000 0.000 0.278 60 K C -2.066 174.521 176.600 -0.021 0.000 1.018 60 K CA -1.291 54.991 56.287 -0.009 0.000 0.981 60 K CB -0.443 32.056 32.500 -0.000 0.000 0.933 60 K HN 0.283 nan 8.250 nan 0.000 0.477 61 P HA -0.070 nan 4.420 nan 0.000 0.267 61 P C -1.371 175.896 177.300 -0.055 0.000 1.201 61 P CA 0.275 63.359 63.100 -0.026 0.000 0.775 61 P CB 0.399 32.091 31.700 -0.013 0.000 0.854 62 K N -0.356 119.991 120.400 -0.087 0.000 2.385 62 K HA 0.728 5.048 4.320 0.000 0.000 0.248 62 K C -1.292 175.177 176.600 -0.218 0.000 0.955 62 K CA -0.736 55.441 56.287 -0.185 0.000 0.816 62 K CB 1.453 33.787 32.500 -0.278 0.000 1.250 62 K HN 0.154 nan 8.250 nan 0.000 0.434 63 T N 2.490 116.884 114.554 -0.267 0.000 2.840 63 T HA 0.410 4.760 4.350 0.000 0.000 0.287 63 T C -1.156 173.393 174.700 -0.253 0.000 0.991 63 T CA -0.519 61.475 62.100 -0.177 0.000 0.964 63 T CB 0.089 68.915 68.868 -0.071 0.000 0.954 63 T HN 0.356 nan 8.240 nan 0.000 0.438 64 F N 2.729 122.675 119.950 -0.007 0.000 2.404 64 F HA 0.488 5.016 4.527 0.000 0.000 0.345 64 F C 0.684 176.475 175.800 -0.015 0.000 1.110 64 F CA -1.083 56.910 58.000 -0.012 0.000 1.130 64 F CB 0.625 39.618 39.000 -0.012 0.000 1.129 64 F HN 0.373 nan 8.300 nan 0.000 0.500 65 I N 5.325 125.980 120.570 0.142 0.000 2.301 65 I HA 0.180 4.350 4.170 0.000 0.000 0.292 65 I C -0.303 175.848 176.117 0.057 0.000 1.046 65 I CA -0.324 61.018 61.300 0.070 0.000 1.282 65 I CB 0.405 38.420 38.000 0.026 0.000 1.409 65 I HN 0.344 nan 8.210 nan 0.000 0.484 66 L N 7.959 129.205 121.223 0.038 0.000 2.417 66 L HA 0.366 4.706 4.340 0.000 0.000 0.268 66 L C -2.061 174.765 176.870 -0.072 0.000 1.158 66 L CA -1.679 53.155 54.840 -0.010 0.000 0.819 66 L CB -0.033 42.027 42.059 0.002 0.000 1.112 66 L HN 0.287 nan 8.230 nan 0.000 0.458 67 P HA 0.125 nan 4.420 nan 0.000 0.277 67 P C -0.549 176.549 177.300 -0.336 0.000 1.276 67 P CA -0.281 62.584 63.100 -0.392 0.000 0.788 67 P CB 0.238 31.495 31.700 -0.737 0.000 1.114 68 H N -0.669 118.395 119.070 -0.011 0.000 2.690 68 H HA -0.194 4.362 4.556 0.000 0.000 0.309 68 H C 1.239 176.562 175.328 -0.008 0.000 1.138 68 H CA 1.102 57.141 56.048 -0.015 0.000 1.142 68 H CB -2.325 27.422 29.762 -0.025 0.000 1.410 68 H HN 0.895 nan 8.280 nan 0.000 0.409 69 G N 0.126 108.956 108.800 0.049 0.000 2.200 69 G HA2 -0.450 3.510 3.960 0.000 0.000 0.267 69 G HA3 -0.450 3.510 3.960 0.000 0.000 0.267 69 G C 1.369 176.291 174.900 0.036 0.000 0.993 69 G CA 0.657 45.778 45.100 0.036 0.000 0.701 69 G HN 0.484 nan 8.290 nan 0.000 0.524 70 R N 0.422 120.947 120.500 0.042 0.000 2.377 70 R HA 0.195 4.535 4.340 0.000 0.000 0.207 70 R C 1.972 178.288 176.300 0.027 0.000 1.075 70 R CA 1.506 57.629 56.100 0.038 0.000 1.035 70 R CB -0.910 29.417 30.300 0.044 0.000 0.857 70 R HN 1.653 nan 8.270 nan 0.000 0.475 71 G N -0.100 108.713 108.800 0.022 0.000 2.513 71 G HA2 -0.293 3.667 3.960 0.000 0.000 0.227 71 G HA3 -0.293 3.667 3.960 0.000 0.000 0.227 71 G C -0.222 174.697 174.900 0.032 0.000 1.176 71 G CA -0.069 45.045 45.100 0.025 0.000 0.967 71 G HN 0.431 nan 8.290 nan 0.000 0.587 72 T N -2.121 112.459 114.554 0.042 0.000 2.841 72 T HA 0.735 5.085 4.350 0.000 0.000 0.296 72 T C -0.967 173.783 174.700 0.084 0.000 1.166 72 T CA -0.121 62.019 62.100 0.067 0.000 1.007 72 T CB 2.182 71.082 68.868 0.053 0.000 1.253 72 T HN 1.877 nan 8.240 nan 0.000 0.511 73 L N 1.465 122.773 121.223 0.141 0.000 2.441 73 L HA 0.592 4.932 4.340 0.000 0.000 0.270 73 L C -1.382 175.612 176.870 0.207 0.000 0.973 73 L CA -0.313 54.624 54.840 0.162 0.000 0.842 73 L CB 1.831 43.988 42.059 0.164 0.000 1.239 73 L HN 1.009 nan 8.230 nan 0.000 0.406 74 T N 4.692 119.320 114.554 0.123 0.000 2.786 74 T HA 0.644 4.994 4.350 0.000 0.000 0.283 74 T C -0.428 174.325 174.700 0.088 0.000 0.992 74 T CA -0.380 61.770 62.100 0.084 0.000 0.954 74 T CB 1.662 70.553 68.868 0.037 0.000 0.934 74 T HN 0.472 nan 8.240 nan 0.000 0.440 75 V N 2.214 122.183 119.914 0.092 0.000 2.841 75 V HA 0.699 4.820 4.120 0.000 0.000 0.310 75 V C -3.064 173.054 176.094 0.039 0.000 1.090 75 V CA -3.213 59.137 62.300 0.083 0.000 0.930 75 V CB 1.741 33.647 31.823 0.137 0.000 1.014 75 V HN 0.479 nan 8.190 nan 0.000 0.425 76 P HA 0.574 nan 4.420 nan 0.000 0.272 76 P C 0.148 177.471 177.300 0.037 0.000 1.230 76 P CA 0.443 63.565 63.100 0.037 0.000 0.788 76 P CB 0.953 32.670 31.700 0.028 0.000 0.949 77 G N 0.398 109.223 108.800 0.042 0.000 2.649 77 G HA2 0.538 4.498 3.960 0.000 0.000 0.290 77 G HA3 0.538 4.498 3.960 0.000 0.000 0.290 77 G C -3.120 171.798 174.900 0.030 0.000 1.426 77 G CA -1.201 43.920 45.100 0.034 0.000 0.794 77 G HN 0.200 nan 8.290 nan 0.000 0.483 78 P HA 0.191 nan 4.420 nan 0.000 0.263 78 P C -0.588 176.721 177.300 0.014 0.000 1.195 78 P CA 0.338 63.448 63.100 0.018 0.000 0.762 78 P CB 0.583 32.292 31.700 0.014 0.000 0.799 79 E N 1.706 121.911 120.200 0.009 0.000 2.174 79 E HA 0.428 4.778 4.350 0.000 0.000 0.282 79 E C -0.269 176.323 176.600 -0.013 0.000 0.992 79 E CA -0.161 56.238 56.400 -0.002 0.000 0.803 79 E CB 1.650 31.345 29.700 -0.008 0.000 1.090 79 E HN 0.327 nan 8.360 nan 0.000 0.396 80 S N 2.668 118.358 115.700 -0.017 0.000 2.543 80 S HA 0.158 4.628 4.470 0.000 0.000 0.273 80 S C 0.419 174.998 174.600 -0.034 0.000 1.152 80 S CA -0.618 57.567 58.200 -0.025 0.000 0.910 80 S CB 1.159 64.351 63.200 -0.014 0.000 1.105 80 S HN 0.279 nan 8.310 nan 0.000 0.465 81 E N 1.777 121.944 120.200 -0.056 0.000 2.153 81 E HA -0.055 4.295 4.350 0.000 0.000 0.194 81 E C -0.247 176.315 176.600 -0.064 0.000 0.988 81 E CA 1.005 57.355 56.400 -0.083 0.000 0.811 81 E CB -0.359 29.267 29.700 -0.122 0.000 0.746 81 E HN 0.836 nan 8.360 nan 0.000 0.466 82 D N 0.552 120.931 120.400 -0.035 0.000 2.689 82 D HA -0.208 4.432 4.640 0.000 0.000 0.237 82 D C -0.189 176.115 176.300 0.008 0.000 1.148 82 D CA 1.242 55.242 54.000 -0.001 0.000 0.656 82 D CB -1.203 39.613 40.800 0.027 0.000 1.050 82 D HN 0.426 nan 8.370 nan 0.000 0.426 83 R N -3.012 117.465 120.500 -0.039 0.000 2.824 83 R HA 0.545 4.885 4.340 0.000 0.000 0.267 83 R C -3.399 172.849 176.300 -0.086 0.000 1.035 83 R CA -1.348 54.724 56.100 -0.048 0.000 0.887 83 R CB 0.202 30.395 30.300 -0.178 0.000 1.262 83 R HN -0.246 nan 8.270 nan 0.000 0.487 84 P HA 0.281 nan 4.420 nan 0.000 0.275 84 P C -0.680 176.563 177.300 -0.095 0.000 1.227 84 P CA -0.559 62.510 63.100 -0.052 0.000 0.781 84 P CB 0.523 32.217 31.700 -0.009 0.000 0.906 85 I N 2.032 122.548 120.570 -0.090 0.000 2.405 85 I HA 0.240 4.410 4.170 0.000 0.000 0.280 85 I C 0.582 176.659 176.117 -0.066 0.000 1.027 85 I CA -1.259 59.978 61.300 -0.105 0.000 1.161 85 I CB 0.458 38.385 38.000 -0.122 0.000 1.300 85 I HN 0.363 nan 8.210 nan 0.000 0.463 86 A N 8.203 130.992 122.820 -0.052 0.000 3.004 86 A HA 0.432 4.752 4.320 0.000 0.000 0.252 86 A C 0.220 177.790 177.584 -0.024 0.000 1.802 86 A CA 0.271 52.290 52.037 -0.031 0.000 1.424 86 A CB -0.566 18.420 19.000 -0.024 0.000 1.005 86 A HN 0.660 nan 8.150 nan 0.000 0.631 87 L N -0.244 120.969 121.223 -0.017 0.000 2.350 87 L HA 0.846 5.186 4.340 0.000 0.000 0.260 87 L C 0.010 176.902 176.870 0.038 0.000 1.015 87 L CA -0.757 54.093 54.840 0.017 0.000 0.821 87 L CB 2.320 44.395 42.059 0.028 0.000 1.370 87 L HN 0.352 nan 8.230 nan 0.000 0.416 88 A N 1.400 124.267 122.820 0.079 0.000 2.486 88 A HA 0.661 4.981 4.320 0.000 0.000 0.300 88 A C -0.882 176.784 177.584 0.138 0.000 1.048 88 A CA -0.660 51.430 52.037 0.088 0.000 0.696 88 A CB 1.740 20.764 19.000 0.040 0.000 1.278 88 A HN 0.742 nan 8.150 nan 0.000 0.405 89 R N 0.468 121.070 120.500 0.170 0.000 2.640 89 R HA 0.225 4.566 4.340 0.000 0.000 0.270 89 R C 1.125 177.422 176.300 -0.006 0.000 1.024 89 R CA 1.358 57.529 56.100 0.119 0.000 1.085 89 R CB 0.361 30.731 30.300 0.117 0.000 0.963 89 R HN 0.847 nan 8.270 nan 0.000 0.426 90 T N -0.018 114.486 114.554 -0.084 0.000 3.044 90 T HA 0.474 4.824 4.350 0.000 0.000 0.260 90 T C 0.062 174.662 174.700 -0.165 0.000 1.019 90 T CA 0.042 62.086 62.100 -0.093 0.000 0.921 90 T CB 0.670 69.490 68.868 -0.079 0.000 1.053 90 T HN 0.512 nan 8.240 nan 0.000 0.533 91 A N 0.901 123.608 122.820 -0.187 0.000 2.566 91 A HA 0.696 5.016 4.320 0.000 0.000 0.292 91 A C 0.743 178.233 177.584 -0.157 0.000 1.112 91 A CA -0.316 51.534 52.037 -0.311 0.000 0.707 91 A CB 1.218 19.769 19.000 -0.747 0.000 1.302 91 A HN 0.603 nan 8.150 nan 0.000 0.409 92 V N -0.883 118.939 119.914 -0.153 0.000 3.573 92 V HA 0.262 4.382 4.120 0.000 0.000 0.270 92 V C 0.571 176.658 176.094 -0.011 0.000 1.221 92 V CA 1.211 63.473 62.300 -0.064 0.000 1.163 92 V CB -1.466 30.320 31.823 -0.061 0.000 0.847 92 V HN 1.099 nan 8.190 nan 0.000 0.468 93 S N -1.033 114.677 115.700 0.016 0.000 2.671 93 S HA 0.584 5.054 4.470 0.000 0.000 0.299 93 S C -0.473 174.255 174.600 0.213 0.000 1.116 93 S CA -0.867 57.400 58.200 0.112 0.000 0.912 93 S CB 1.775 65.060 63.200 0.142 0.000 1.130 93 S HN 0.392 nan 8.310 nan 0.000 0.501 94 E N -0.230 120.072 120.200 0.170 0.000 2.408 94 E HA 0.412 4.762 4.350 0.000 0.000 0.259 94 E C 0.994 177.673 176.600 0.132 0.000 1.110 94 E CA 0.718 57.210 56.400 0.152 0.000 0.929 94 E CB 0.400 30.151 29.700 0.085 0.000 0.971 94 E HN 1.222 nan 8.360 nan 0.000 0.438 95 G N 1.006 109.830 108.800 0.040 0.000 2.176 95 G HA2 -0.247 3.713 3.960 0.000 0.000 0.232 95 G HA3 -0.247 3.713 3.960 0.000 0.000 0.232 95 G C -0.179 174.456 174.900 -0.442 0.000 0.986 95 G CA -0.226 44.759 45.100 -0.192 0.000 0.643 95 G HN 0.341 nan 8.290 nan 0.000 0.522 96 F N 0.769 120.656 119.950 -0.105 0.000 2.541 96 F HA 0.659 5.186 4.527 0.000 0.000 0.331 96 F C -1.877 173.727 175.800 -0.326 0.000 1.057 96 F CA -2.491 55.407 58.000 -0.169 0.000 0.975 96 F CB 1.239 40.143 39.000 -0.159 0.000 1.246 96 F HN -0.194 nan 8.300 nan 0.000 0.484 97 P HA 0.091 nan 4.420 nan 0.000 0.271 97 P C -1.218 175.919 177.300 -0.272 0.000 1.218 97 P CA 0.032 63.074 63.100 -0.096 0.000 0.780 97 P CB 0.341 32.048 31.700 0.012 0.000 0.901 98 H N 0.964 120.066 119.070 0.054 0.000 2.541 98 H HA 0.446 5.002 4.556 0.000 0.000 0.316 98 H C 0.107 175.452 175.328 0.029 0.000 1.043 98 H CA -0.704 55.365 56.048 0.036 0.000 1.232 98 H CB 1.209 30.982 29.762 0.019 0.000 1.406 98 H HN 0.444 nan 8.280 nan 0.000 0.469 99 A N 5.666 128.534 122.820 0.082 0.000 2.388 99 A HA 0.305 4.625 4.320 0.000 0.000 0.257 99 A C -2.269 175.339 177.584 0.040 0.000 1.095 99 A CA -1.430 50.639 52.037 0.053 0.000 0.791 99 A CB -0.044 18.970 19.000 0.024 0.000 1.029 99 A HN 0.405 nan 8.150 nan 0.000 0.489 100 P HA 0.086 nan 4.420 nan 0.000 0.267 100 P C 1.074 178.357 177.300 -0.029 0.000 1.209 100 P CA 0.369 63.452 63.100 -0.027 0.000 0.763 100 P CB 0.783 32.424 31.700 -0.099 0.000 0.816 101 T N 0.280 114.821 114.554 -0.022 0.000 2.951 101 T HA 0.088 4.438 4.350 0.000 0.000 0.268 101 T C 1.069 175.752 174.700 -0.028 0.000 1.073 101 T CA 1.104 63.193 62.100 -0.018 0.000 1.134 101 T CB -0.368 68.494 68.868 -0.011 0.000 0.884 101 T HN 0.416 nan 8.240 nan 0.000 0.479 102 G N 0.317 109.092 108.800 -0.041 0.000 3.302 102 G HA2 0.418 4.378 3.960 0.000 0.000 0.170 102 G HA3 0.418 4.378 3.960 0.000 0.000 0.170 102 G C -1.493 173.360 174.900 -0.079 0.000 1.119 102 G CA -0.335 44.739 45.100 -0.044 0.000 0.826 102 G HN 0.239 nan 8.290 nan 0.000 0.646 103 D N 1.438 121.793 120.400 -0.074 0.000 2.339 103 D HA 0.257 4.897 4.640 0.000 0.000 0.241 103 D C -1.005 175.195 176.300 -0.168 0.000 1.183 103 D CA -1.933 51.997 54.000 -0.117 0.000 0.859 103 D CB 1.902 42.668 40.800 -0.057 0.000 1.067 103 D HN -0.054 nan 8.370 nan 0.000 0.484 104 P HA -0.207 nan 4.420 nan 0.000 0.216 104 P C 1.749 178.907 177.300 -0.236 0.000 1.153 104 P CA 0.969 63.812 63.100 -0.428 0.000 0.858 104 P CB 0.264 31.291 31.700 -1.122 0.000 0.789 105 M N 0.144 119.599 119.600 -0.242 0.000 2.065 105 M HA -0.140 4.341 4.480 0.000 0.000 0.259 105 M C 2.095 178.469 176.300 0.123 0.000 1.069 105 M CA 1.944 57.199 55.300 -0.076 0.000 1.110 105 M CB -1.379 31.139 32.600 -0.136 0.000 1.328 105 M HN 0.036 nan 8.290 nan 0.000 0.405 106 K N -0.354 120.107 120.400 0.101 0.000 2.167 106 K HA -0.094 4.226 4.320 0.000 0.000 0.203 106 K C 1.388 178.069 176.600 0.135 0.000 1.052 106 K CA 0.861 57.233 56.287 0.142 0.000 0.956 106 K CB -0.043 32.507 32.500 0.083 0.000 0.735 106 K HN 0.307 nan 8.250 nan 0.000 0.451 107 D N 0.091 120.538 120.400 0.078 0.000 2.347 107 D HA -0.002 4.638 4.640 0.000 0.000 0.213 107 D C 0.678 177.051 176.300 0.121 0.000 0.985 107 D CA 0.697 54.745 54.000 0.080 0.000 0.879 107 D CB 0.314 41.117 40.800 0.005 0.000 0.919 107 D HN 0.342 nan 8.370 nan 0.000 0.526 108 G N 1.375 110.272 108.800 0.161 0.000 2.333 108 G HA2 -0.171 3.790 3.960 0.000 0.000 0.296 108 G HA3 -0.171 3.790 3.960 0.000 0.000 0.296 108 G C 0.297 175.190 174.900 -0.012 0.000 1.059 108 G CA 0.567 45.784 45.100 0.194 0.000 1.050 108 G HN 0.391 nan 8.290 nan 0.000 0.508 109 V N -2.545 117.378 119.914 0.015 0.000 3.141 109 V HA 1.031 5.151 4.120 0.000 0.000 0.312 109 V C 1.363 177.520 176.094 0.105 0.000 1.157 109 V CA 0.187 62.484 62.300 -0.004 0.000 1.041 109 V CB 1.426 33.233 31.823 -0.027 0.000 1.071 109 V HN 2.391 nan 8.190 nan 0.000 0.441 110 G N 1.658 110.514 108.800 0.093 0.000 2.552 110 G HA2 -0.168 3.792 3.960 0.000 0.000 0.265 110 G HA3 -0.168 3.792 3.960 0.000 0.000 0.265 110 G C -1.255 173.698 174.900 0.087 0.000 1.234 110 G CA 0.207 45.392 45.100 0.141 0.000 0.944 110 G HN 0.997 nan 8.290 nan 0.000 0.568 111 P HA 0.157 nan 4.420 nan 0.000 0.239 111 P C 1.001 178.321 177.300 0.033 0.000 1.184 111 P CA 1.903 64.987 63.100 -0.026 0.000 0.760 111 P CB -0.114 31.498 31.700 -0.147 0.000 0.884 112 A N -0.854 122.045 122.820 0.131 0.000 2.387 112 A HA 0.259 4.579 4.320 0.000 0.000 0.234 112 A C 1.021 178.701 177.584 0.160 0.000 1.253 112 A CA -0.073 52.050 52.037 0.144 0.000 0.894 112 A CB -0.381 18.729 19.000 0.183 0.000 0.963 112 A HN 0.068 nan 8.150 nan 0.000 0.508 113 S N 1.424 117.179 115.700 0.091 0.000 2.573 113 S HA 0.329 4.799 4.470 0.000 0.000 0.277 113 S C -0.196 174.470 174.600 0.110 0.000 1.346 113 S CA 0.071 58.277 58.200 0.010 0.000 1.034 113 S CB 0.129 63.294 63.200 -0.058 0.000 0.879 113 S HN 0.654 nan 8.310 nan 0.000 0.528 114 W N 0.156 121.471 121.300 0.025 0.000 3.031 114 W HA 0.715 5.375 4.660 0.000 0.000 0.337 114 W C -1.747 174.777 176.519 0.009 0.000 1.187 114 W CA -1.058 56.300 57.345 0.020 0.000 1.166 114 W CB 0.199 29.673 29.460 0.024 0.000 1.437 114 W HN 0.248 nan 8.180 nan 0.000 0.551 115 V N 2.164 122.263 119.914 0.309 0.000 2.713 115 V HA 0.534 4.654 4.120 0.000 0.000 0.307 115 V C 0.525 176.883 176.094 0.441 0.000 1.052 115 V CA -0.753 61.644 62.300 0.161 0.000 0.967 115 V CB 1.418 33.298 31.823 0.095 0.000 1.019 115 V HN 0.696 nan 8.190 nan 0.000 0.459 116 A N 4.698 127.688 122.820 0.283 0.000 2.990 116 A HA 0.371 4.691 4.320 0.000 0.000 0.282 116 A C 0.610 178.314 177.584 0.200 0.000 1.688 116 A CA -0.252 52.024 52.037 0.398 0.000 1.391 116 A CB -0.622 18.540 19.000 0.269 0.000 1.112 116 A HN 0.805 nan 8.150 nan 0.000 0.588 117 R N 0.273 120.878 120.500 0.176 0.000 2.580 117 R HA 0.365 4.705 4.340 0.000 0.000 0.267 117 R C 0.460 176.797 176.300 0.061 0.000 1.125 117 R CA -0.830 55.324 56.100 0.091 0.000 1.188 117 R CB 0.657 31.001 30.300 0.073 0.000 1.155 117 R HN 0.680 nan 8.270 nan 0.000 0.586 118 R N 0.808 121.331 120.500 0.038 0.000 2.640 118 R HA -0.106 4.234 4.340 0.000 0.000 0.270 118 R C -0.142 176.165 176.300 0.011 0.000 1.024 118 R CA 0.323 56.438 56.100 0.025 0.000 1.085 118 R CB 0.287 30.600 30.300 0.021 0.000 0.963 118 R HN 0.462 nan 8.270 nan 0.000 0.426 119 D N 4.621 125.022 120.400 0.002 0.000 3.134 119 D HA 0.182 4.822 4.640 0.000 0.000 0.248 119 D C -0.818 175.475 176.300 -0.012 0.000 1.273 119 D CA 0.148 54.138 54.000 -0.018 0.000 0.904 119 D CB -0.267 40.517 40.800 -0.027 0.000 1.089 119 D HN 0.319 nan 8.370 nan 0.000 0.478 120 L N 0.204 121.425 121.223 -0.003 0.000 2.303 120 L HA 0.602 4.942 4.340 0.000 0.000 0.256 120 L C -2.410 174.464 176.870 0.007 0.000 1.034 120 L CA -2.233 52.609 54.840 0.003 0.000 0.832 120 L CB 2.556 44.622 42.059 0.012 0.000 1.403 120 L HN -0.137 nan 8.230 nan 0.000 0.419 121 P HA 0.244 nan 4.420 nan 0.000 0.283 121 P C -1.443 175.873 177.300 0.027 0.000 1.278 121 P CA -0.691 62.424 63.100 0.024 0.000 0.834 121 P CB 0.778 32.499 31.700 0.036 0.000 1.150 122 E N 0.403 120.621 120.200 0.031 0.000 2.313 122 E HA 0.291 4.641 4.350 0.000 0.000 0.276 122 E C -1.017 175.606 176.600 0.038 0.000 1.031 122 E CA -0.452 55.968 56.400 0.033 0.000 0.857 122 E CB 0.265 29.977 29.700 0.021 0.000 1.040 122 E HN 0.177 nan 8.360 nan 0.000 0.408 123 L N 4.630 125.885 121.223 0.054 0.000 2.307 123 L HA 0.216 4.556 4.340 0.000 0.000 0.284 123 L C -0.052 176.864 176.870 0.077 0.000 1.023 123 L CA -0.561 54.292 54.840 0.022 0.000 0.810 123 L CB 1.144 43.148 42.059 -0.092 0.000 1.231 123 L HN 0.630 nan 8.230 nan 0.000 0.423 124 D N 1.302 121.746 120.400 0.072 0.000 2.312 124 D HA 0.107 4.747 4.640 0.000 0.000 0.244 124 D C 1.354 177.720 176.300 0.110 0.000 1.328 124 D CA 0.168 54.229 54.000 0.101 0.000 0.965 124 D CB 0.259 41.152 40.800 0.155 0.000 1.140 124 D HN 0.591 nan 8.370 nan 0.000 0.523 125 G N -1.984 106.819 108.800 0.005 0.000 2.498 125 G HA2 -0.224 3.737 3.960 0.000 0.000 0.219 125 G HA3 -0.224 3.737 3.960 0.000 0.000 0.219 125 G C 0.925 175.730 174.900 -0.158 0.000 1.119 125 G CA 0.511 45.552 45.100 -0.098 0.000 0.766 125 G HN 0.580 nan 8.290 nan 0.000 0.552 126 H N -0.226 118.922 119.070 0.130 0.000 2.529 126 H HA 0.221 4.777 4.556 0.000 0.000 0.277 126 H C 2.088 177.296 175.328 -0.200 0.000 1.004 126 H CA 0.383 56.478 56.048 0.079 0.000 1.167 126 H CB 0.345 30.240 29.762 0.222 0.000 1.445 126 H HN 0.404 nan 8.280 nan 0.000 0.554 127 G N 1.082 109.680 108.800 -0.337 0.000 2.159 127 G HA2 -0.265 3.695 3.960 0.000 0.000 0.256 127 G HA3 -0.265 3.695 3.960 0.000 0.000 0.256 127 G C -0.162 174.393 174.900 -0.574 0.000 0.977 127 G CA 0.211 44.823 45.100 -0.813 0.000 0.652 127 G HN 0.510 nan 8.290 nan 0.000 0.531 128 H N -0.065 118.949 119.070 -0.094 0.000 2.508 128 H HA 0.560 5.116 4.556 0.000 0.000 0.344 128 H C 0.436 175.741 175.328 -0.038 0.000 1.192 128 H CA -0.699 55.321 56.048 -0.047 0.000 1.290 128 H CB 0.490 30.253 29.762 0.002 0.000 1.571 128 H HN 0.106 nan 8.280 nan 0.000 0.555 129 N N 1.226 119.988 118.700 0.103 0.000 2.468 129 N HA -0.044 4.696 4.740 0.000 0.000 0.265 129 N C 1.074 176.614 175.510 0.052 0.000 1.199 129 N CA 0.154 53.236 53.050 0.053 0.000 0.928 129 N CB 0.746 39.257 38.487 0.039 0.000 1.059 129 N HN 0.594 nan 8.380 nan 0.000 0.467 130 K N 1.812 122.239 120.400 0.046 0.000 2.097 130 K HA 0.009 4.329 4.320 0.000 0.000 0.205 130 K C -0.065 176.545 176.600 0.016 0.000 1.050 130 K CA 0.936 57.244 56.287 0.035 0.000 0.938 130 K CB 0.169 32.687 32.500 0.029 0.000 0.718 130 K HN 0.421 nan 8.250 nan 0.000 0.442 131 I N 1.968 122.569 120.570 0.053 0.000 2.404 131 I HA 0.212 4.382 4.170 0.000 0.000 0.293 131 I C -0.934 175.245 176.117 0.104 0.000 0.992 131 I CA -0.313 61.058 61.300 0.118 0.000 1.149 131 I CB 1.900 40.050 38.000 0.250 0.000 1.315 131 I HN 0.002 nan 8.210 nan 0.000 0.446 132 K N 6.634 127.011 120.400 -0.039 0.000 2.532 132 K HA 0.558 4.878 4.320 0.000 0.000 0.265 132 K C -3.013 173.181 176.600 -0.677 0.000 0.948 132 K CA -1.799 54.283 56.287 -0.340 0.000 0.842 132 K CB 2.149 34.481 32.500 -0.281 0.000 1.392 132 K HN 0.140 nan 8.250 nan 0.000 0.436 133 P HA 0.046 nan 4.420 nan 0.000 0.271 133 P C 0.459 177.422 177.300 -0.562 0.000 1.218 133 P CA -0.212 62.050 63.100 -1.398 0.000 0.780 133 P CB 0.818 31.668 31.700 -1.416 0.000 0.901 134 M N 2.535 121.947 119.600 -0.312 0.000 2.149 134 M HA -0.203 4.277 4.480 0.000 0.000 0.261 134 M C 2.126 178.370 176.300 -0.093 0.000 1.064 134 M CA 1.998 57.216 55.300 -0.136 0.000 1.102 134 M CB -0.375 32.217 32.600 -0.013 0.000 1.369 134 M HN 0.342 nan 8.290 nan 0.000 0.408 135 K N -0.116 120.217 120.400 -0.111 0.000 2.160 135 K HA -0.164 4.156 4.320 0.000 0.000 0.206 135 K C 1.250 177.801 176.600 -0.081 0.000 1.047 135 K CA 1.793 58.038 56.287 -0.070 0.000 0.930 135 K CB -0.536 31.921 32.500 -0.070 0.000 0.720 135 K HN 0.383 nan 8.250 nan 0.000 0.450 136 A N 0.733 123.465 122.820 -0.147 0.000 2.345 136 A HA 0.434 4.755 4.320 0.000 0.000 0.225 136 A C 0.666 178.189 177.584 -0.102 0.000 1.243 136 A CA 0.106 52.066 52.037 -0.129 0.000 0.875 136 A CB 0.115 19.008 19.000 -0.178 0.000 0.929 136 A HN 0.407 nan 8.150 nan 0.000 0.502 137 A N 0.752 123.530 122.820 -0.070 0.000 2.322 137 A HA 0.664 4.984 4.320 0.000 0.000 0.327 137 A C 0.573 178.269 177.584 0.186 0.000 1.394 137 A CA 0.061 52.103 52.037 0.009 0.000 0.921 137 A CB -0.323 18.584 19.000 -0.154 0.000 1.153 137 A HN 1.153 nan 8.150 nan 0.000 0.523 138 A N 1.862 124.760 122.820 0.130 0.000 2.561 138 A HA 0.434 4.754 4.320 0.000 0.000 0.251 138 A C 1.699 179.358 177.584 0.125 0.000 1.062 138 A CA 1.042 53.138 52.037 0.098 0.000 0.761 138 A CB -0.637 18.382 19.000 0.033 0.000 0.986 138 A HN 2.644 nan 8.150 nan 0.000 0.510 139 G N 1.769 110.612 108.800 0.072 0.000 2.267 139 G HA2 -0.277 3.683 3.960 0.000 0.000 0.257 139 G HA3 -0.277 3.683 3.960 0.000 0.000 0.257 139 G C 0.155 175.088 174.900 0.055 0.000 0.998 139 G CA 0.437 45.543 45.100 0.010 0.000 0.620 139 G HN 0.733 nan 8.290 nan 0.000 0.529 140 F N 3.449 123.454 119.950 0.092 0.000 2.484 140 F HA 0.588 5.115 4.527 0.000 0.000 0.360 140 F C 1.256 177.136 175.800 0.133 0.000 1.101 140 F CA 0.866 58.908 58.000 0.070 0.000 1.251 140 F CB 0.659 39.657 39.000 -0.003 0.000 1.132 140 F HN 0.492 nan 8.300 nan 0.000 0.570 141 H N -0.171 118.985 119.070 0.143 0.000 3.003 141 H HA 0.344 4.900 4.556 0.000 0.000 0.327 141 H C -1.531 173.848 175.328 0.084 0.000 1.353 141 H CA -1.176 54.925 56.048 0.088 0.000 1.142 141 H CB 0.192 29.973 29.762 0.032 0.000 1.864 141 H HN 0.265 nan 8.280 nan 0.000 0.529 142 V N 2.425 122.368 119.914 0.049 0.000 2.529 142 V HA 0.017 4.137 4.120 0.000 0.000 0.292 142 V C 1.371 177.466 176.094 0.001 0.000 1.028 142 V CA 1.121 63.427 62.300 0.010 0.000 1.074 142 V CB 0.892 32.754 31.823 0.065 0.000 0.958 142 V HN 0.907 nan 8.190 nan 0.000 0.481 143 S N 2.669 118.329 115.700 -0.066 0.000 2.526 143 S HA 0.649 5.119 4.470 0.000 0.000 0.220 143 S C 0.355 174.966 174.600 0.018 0.000 1.017 143 S CA 0.295 58.484 58.200 -0.019 0.000 0.930 143 S CB 0.649 63.791 63.200 -0.097 0.000 0.856 143 S HN 1.280 nan 8.310 nan 0.000 0.497 144 A N -0.092 122.735 122.820 0.011 0.000 2.605 144 A HA 0.753 5.073 4.320 0.000 0.000 0.294 144 A C 0.243 177.837 177.584 0.016 0.000 1.062 144 A CA -0.185 51.862 52.037 0.016 0.000 0.682 144 A CB 0.446 19.451 19.000 0.009 0.000 1.278 144 A HN 1.764 nan 8.150 nan 0.000 0.410 145 G N 0.264 109.074 108.800 0.017 0.000 2.814 145 G HA2 0.294 4.254 3.960 0.000 0.000 0.677 145 G HA3 0.294 4.254 3.960 0.000 0.000 0.677 145 G C -0.258 174.656 174.900 0.023 0.000 1.429 145 G CA 0.099 45.210 45.100 0.018 0.000 0.868 145 G HN 1.971 nan 8.290 nan 0.000 0.553 146 K N 0.531 120.945 120.400 0.024 0.000 2.447 146 K HA 0.214 4.534 4.320 0.000 0.000 0.281 146 K C 0.649 177.269 176.600 0.034 0.000 1.031 146 K CA 0.014 56.318 56.287 0.028 0.000 1.019 146 K CB 0.410 32.926 32.500 0.027 0.000 0.918 146 K HN 0.686 nan 8.250 nan 0.000 0.476 147 N N 6.126 124.849 118.700 0.038 0.000 2.430 147 N HA 0.106 4.846 4.740 0.000 0.000 0.265 147 N C -1.845 173.693 175.510 0.047 0.000 1.100 147 N CA -1.922 51.156 53.050 0.046 0.000 0.961 147 N CB 1.057 39.574 38.487 0.050 0.000 1.075 147 N HN 0.481 nan 8.380 nan 0.000 0.478 148 P HA 0.012 nan 4.420 nan 0.000 0.222 148 P C 0.539 177.874 177.300 0.059 0.000 1.153 148 P CA 0.443 63.578 63.100 0.057 0.000 0.798 148 P CB 0.420 32.160 31.700 0.067 0.000 0.796 149 I N 0.677 121.285 120.570 0.063 0.000 2.828 149 I HA 0.019 4.189 4.170 0.000 0.000 0.292 149 I C 1.702 177.848 176.117 0.048 0.000 1.206 149 I CA 1.507 62.845 61.300 0.062 0.000 1.420 149 I CB -0.569 37.470 38.000 0.065 0.000 1.368 149 I HN 0.223 nan 8.210 nan 0.000 0.556 150 G N 5.216 114.042 108.800 0.043 0.000 2.259 150 G HA2 -0.216 3.744 3.960 0.000 0.000 0.217 150 G HA3 -0.216 3.744 3.960 0.000 0.000 0.217 150 G C 0.231 175.147 174.900 0.027 0.000 1.001 150 G CA -0.623 44.495 45.100 0.032 0.000 0.627 150 G HN 0.444 nan 8.290 nan 0.000 0.501 151 L N 3.386 124.629 121.223 0.032 0.000 2.456 151 L HA 0.353 4.693 4.340 0.000 0.000 0.272 151 L C -1.388 175.495 176.870 0.021 0.000 1.189 151 L CA -1.579 53.278 54.840 0.029 0.000 0.846 151 L CB 0.582 42.664 42.059 0.038 0.000 1.111 151 L HN 0.096 nan 8.230 nan 0.000 0.475 152 P HA 0.117 nan 4.420 nan 0.000 0.278 152 P C -0.854 176.440 177.300 -0.009 0.000 1.238 152 P CA -0.323 62.772 63.100 -0.008 0.000 0.794 152 P CB 1.524 33.218 31.700 -0.009 0.000 0.955 153 V N 4.380 124.261 119.914 -0.054 0.000 2.383 153 V HA 0.323 4.443 4.120 0.000 0.000 0.275 153 V C 0.922 176.940 176.094 -0.127 0.000 1.036 153 V CA -0.392 61.866 62.300 -0.070 0.000 0.889 153 V CB 0.650 32.407 31.823 -0.109 0.000 0.985 153 V HN 0.537 nan 8.190 nan 0.000 0.459 154 R N 3.098 123.582 120.500 -0.027 0.000 2.460 154 R HA 0.670 5.010 4.340 0.000 0.000 0.303 154 R C 0.294 176.558 176.300 -0.060 0.000 0.968 154 R CA -0.279 55.819 56.100 -0.005 0.000 0.889 154 R CB 1.648 32.044 30.300 0.160 0.000 1.123 154 R HN 0.844 nan 8.270 nan 0.000 0.455 155 G N 0.610 109.404 108.800 -0.010 0.000 2.522 155 G HA2 0.157 4.117 3.960 0.000 0.000 0.304 155 G HA3 0.157 4.117 3.960 0.000 0.000 0.304 155 G C 0.988 175.878 174.900 -0.016 0.000 1.210 155 G CA -0.460 44.684 45.100 0.074 0.000 0.960 155 G HN 0.980 nan 8.290 nan 0.000 0.497 156 C N -0.671 118.627 119.300 -0.002 0.000 2.422 156 C HA -0.012 4.448 4.460 0.000 0.000 0.286 156 C C 1.639 176.697 174.990 0.113 0.000 1.412 156 C CA 0.933 59.992 59.018 0.068 0.000 1.786 156 C CB -0.920 26.850 27.740 0.050 0.000 1.835 156 C HN 0.649 nan 8.230 nan 0.000 0.533 157 D N 0.649 121.107 120.400 0.097 0.000 2.328 157 D HA 0.043 4.683 4.640 0.000 0.000 0.226 157 D C 1.242 177.595 176.300 0.089 0.000 1.066 157 D CA -0.015 54.036 54.000 0.085 0.000 0.861 157 D CB -0.727 40.117 40.800 0.073 0.000 0.912 157 D HN 0.669 nan 8.370 nan 0.000 0.521 158 L N -1.355 119.944 121.223 0.127 0.000 4.496 158 L HA -0.195 4.145 4.340 0.000 0.000 0.419 158 L C -0.481 176.435 176.870 0.076 0.000 1.139 158 L CA 0.872 55.790 54.840 0.129 0.000 0.975 158 L CB -1.443 40.672 42.059 0.095 0.000 2.099 158 L HN 0.153 nan 8.230 nan 0.000 0.818 159 E N 0.554 120.786 120.200 0.053 0.000 2.204 159 E HA 0.536 4.886 4.350 0.000 0.000 0.276 159 E C 0.209 176.794 176.600 -0.025 0.000 0.974 159 E CA -0.770 55.640 56.400 0.017 0.000 0.815 159 E CB 2.066 31.775 29.700 0.015 0.000 1.119 159 E HN 0.163 nan 8.360 nan 0.000 0.393 160 I N 1.579 122.121 120.570 -0.046 0.000 2.556 160 I HA 0.027 4.197 4.170 0.000 0.000 0.284 160 I C 0.953 176.962 176.117 -0.180 0.000 1.114 160 I CA 0.277 61.517 61.300 -0.101 0.000 1.418 160 I CB 0.892 38.852 38.000 -0.068 0.000 1.394 160 I HN 0.569 nan 8.210 nan 0.000 0.552 161 A N 4.754 127.360 122.820 -0.357 0.000 2.431 161 A HA 0.663 4.983 4.320 0.000 0.000 0.239 161 A C 0.657 177.986 177.584 -0.425 0.000 1.230 161 A CA 0.438 52.174 52.037 -0.503 0.000 0.928 161 A CB 0.246 18.565 19.000 -1.135 0.000 1.006 161 A HN 0.924 nan 8.150 nan 0.000 0.520 162 G N -0.082 108.539 108.800 -0.299 0.000 2.367 162 G HA2 0.425 4.385 3.960 0.000 0.000 0.272 162 G HA3 0.425 4.385 3.960 0.000 0.000 0.272 162 G C -1.550 173.284 174.900 -0.109 0.000 1.271 162 G CA -0.145 44.849 45.100 -0.175 0.000 0.893 162 G HN 0.748 nan 8.290 nan 0.000 0.485 163 K N -1.101 119.265 120.400 -0.056 0.000 2.532 163 K HA 0.685 5.005 4.320 0.000 0.000 0.265 163 K C -1.100 175.510 176.600 0.016 0.000 0.948 163 K CA -0.964 55.312 56.287 -0.017 0.000 0.842 163 K CB 2.374 34.870 32.500 -0.008 0.000 1.392 163 K HN 0.542 nan 8.250 nan 0.000 0.436 164 V N 2.589 122.525 119.914 0.036 0.000 2.439 164 V HA 0.031 4.151 4.120 0.000 0.000 0.271 164 V C 1.104 177.239 176.094 0.068 0.000 1.040 164 V CA -0.325 62.014 62.300 0.065 0.000 1.002 164 V CB 0.649 32.517 31.823 0.074 0.000 1.000 164 V HN 0.735 nan 8.190 nan 0.000 0.477 165 V N -0.020 119.945 119.914 0.085 0.000 3.578 165 V HA 0.494 4.614 4.120 0.000 0.000 0.290 165 V C 0.200 176.355 176.094 0.102 0.000 1.376 165 V CA 0.486 62.835 62.300 0.081 0.000 1.083 165 V CB 0.172 32.040 31.823 0.074 0.000 0.911 165 V HN 0.833 nan 8.190 nan 0.000 0.433 166 D N -1.273 119.211 120.400 0.141 0.000 2.926 166 D HA 0.409 5.049 4.640 0.000 0.000 0.282 166 D C -1.679 174.760 176.300 0.232 0.000 1.201 166 D CA -0.428 53.664 54.000 0.153 0.000 0.735 166 D CB 1.368 42.248 40.800 0.132 0.000 1.257 166 D HN 0.115 nan 8.370 nan 0.000 0.428 167 I N 1.323 122.015 120.570 0.203 0.000 2.433 167 I HA 0.423 4.593 4.170 0.000 0.000 0.292 167 I C -0.688 175.607 176.117 0.296 0.000 1.001 167 I CA -0.750 60.705 61.300 0.257 0.000 1.119 167 I CB 1.456 39.546 38.000 0.151 0.000 1.289 167 I HN 0.248 nan 8.210 nan 0.000 0.438 168 W N 5.794 127.177 121.300 0.138 0.000 2.361 168 W HA 0.536 5.196 4.660 0.000 0.000 0.309 168 W C -0.363 176.226 176.519 0.116 0.000 1.122 168 W CA -0.393 57.040 57.345 0.147 0.000 1.208 168 W CB 1.143 30.771 29.460 0.281 0.000 1.246 168 W HN 0.028 nan 8.180 nan 0.000 0.490 169 V N 3.509 123.497 119.914 0.122 0.000 2.769 169 V HA 0.218 4.338 4.120 0.000 0.000 0.312 169 V C -0.338 175.744 176.094 -0.020 0.000 1.058 169 V CA -0.883 61.417 62.300 0.000 0.000 0.952 169 V CB 2.004 33.680 31.823 -0.245 0.000 1.019 169 V HN 0.325 nan 8.190 nan 0.000 0.445 170 D N 2.613 123.031 120.400 0.031 0.000 2.456 170 D HA 0.240 4.880 4.640 0.000 0.000 0.219 170 D C 0.815 177.080 176.300 -0.060 0.000 1.126 170 D CA -0.267 53.758 54.000 0.042 0.000 0.890 170 D CB 1.158 42.079 40.800 0.202 0.000 1.025 170 D HN 0.315 nan 8.370 nan 0.000 0.511 171 I N 5.676 126.145 120.570 -0.170 0.000 2.118 171 I HA -0.196 3.974 4.170 0.000 0.000 0.241 171 I C -0.762 175.420 176.117 0.107 0.000 1.070 171 I CA 1.225 62.420 61.300 -0.175 0.000 1.327 171 I CB -1.200 36.716 38.000 -0.139 0.000 1.034 171 I HN 0.421 nan 8.210 nan 0.000 0.405 172 P HA -0.164 nan 4.420 nan 0.000 0.216 172 P C 1.292 178.666 177.300 0.123 0.000 1.150 172 P CA 1.390 64.568 63.100 0.130 0.000 0.843 172 P CB 0.009 31.770 31.700 0.103 0.000 0.787 173 E N -1.473 118.792 120.200 0.109 0.000 2.415 173 E HA 0.036 4.386 4.350 0.000 0.000 0.197 173 E C 0.244 176.915 176.600 0.118 0.000 1.007 173 E CA 0.119 56.580 56.400 0.101 0.000 0.890 173 E CB -0.177 29.581 29.700 0.097 0.000 0.891 173 E HN 0.316 nan 8.360 nan 0.000 0.496 174 Q N 0.073 119.969 119.800 0.161 0.000 2.454 174 Q HA -0.217 4.123 4.340 0.000 0.000 0.341 174 Q C -0.628 175.450 176.000 0.130 0.000 1.437 174 Q CA 0.485 56.436 55.803 0.247 0.000 0.935 174 Q CB -1.262 27.648 28.738 0.287 0.000 1.164 174 Q HN 0.109 nan 8.270 nan 0.000 0.373 175 M N -0.185 119.463 119.600 0.081 0.000 2.446 175 M HA 0.608 5.089 4.480 0.000 0.000 0.294 175 M C -1.069 175.236 176.300 0.008 0.000 1.158 175 M CA -0.138 55.174 55.300 0.020 0.000 0.899 175 M CB 1.960 34.550 32.600 -0.016 0.000 1.687 175 M HN 0.224 nan 8.290 nan 0.000 0.455 176 A N 2.776 125.577 122.820 -0.032 0.000 2.409 176 A HA 0.341 4.662 4.320 0.000 0.000 0.262 176 A C 0.184 177.696 177.584 -0.120 0.000 1.113 176 A CA 0.100 52.132 52.037 -0.008 0.000 0.790 176 A CB -0.085 18.917 19.000 0.004 0.000 1.046 176 A HN 0.985 nan 8.150 nan 0.000 0.496 177 H N 1.279 120.320 119.070 -0.049 0.000 2.501 177 H HA 0.296 4.852 4.556 0.000 0.000 0.281 177 H C -0.643 174.380 175.328 -0.508 0.000 0.988 177 H CA 0.871 56.743 56.048 -0.294 0.000 1.232 177 H CB 0.504 30.059 29.762 -0.346 0.000 1.455 177 H HN 0.653 nan 8.280 nan 0.000 0.501 178 F N 0.190 120.263 119.950 0.204 0.000 2.620 178 F HA 0.458 4.985 4.527 0.000 0.000 0.320 178 F C -0.523 175.351 175.800 0.122 0.000 1.069 178 F CA -0.824 57.230 58.000 0.090 0.000 0.953 178 F CB 2.012 40.966 39.000 -0.076 0.000 1.322 178 F HN -0.272 nan 8.300 nan 0.000 0.479 179 L N 1.520 122.923 121.223 0.299 0.000 2.319 179 L HA 0.394 4.735 4.340 0.000 0.000 0.281 179 L C -0.523 176.447 176.870 0.168 0.000 1.005 179 L CA -0.585 54.389 54.840 0.223 0.000 0.828 179 L CB 1.844 44.001 42.059 0.163 0.000 1.227 179 L HN 0.661 nan 8.230 nan 0.000 0.415 180 E N 3.408 123.730 120.200 0.204 0.000 2.180 180 E HA 0.372 4.722 4.350 0.000 0.000 0.283 180 E C -1.318 175.350 176.600 0.113 0.000 1.061 180 E CA -0.512 55.963 56.400 0.125 0.000 0.861 180 E CB 1.172 31.063 29.700 0.317 0.000 1.056 180 E HN 0.310 nan 8.360 nan 0.000 0.407 181 V N 4.594 124.553 119.914 0.075 0.000 2.459 181 V HA 0.254 4.374 4.120 0.000 0.000 0.295 181 V C -0.032 176.087 176.094 0.043 0.000 1.029 181 V CA -0.791 61.551 62.300 0.070 0.000 0.874 181 V CB 1.525 33.410 31.823 0.103 0.000 0.985 181 V HN 0.758 nan 8.190 nan 0.000 0.438 182 E N 3.882 124.096 120.200 0.023 0.000 2.200 182 E HA 0.517 4.868 4.350 0.000 0.000 0.283 182 E C -1.002 175.589 176.600 -0.015 0.000 1.015 182 E CA -0.477 55.929 56.400 0.010 0.000 0.819 182 E CB 1.019 30.727 29.700 0.013 0.000 1.081 182 E HN 0.570 nan 8.360 nan 0.000 0.397 183 L N 3.805 125.022 121.223 -0.011 0.000 2.454 183 L HA 0.247 4.587 4.340 0.000 0.000 0.256 183 L C 1.316 178.172 176.870 -0.023 0.000 1.136 183 L CA -0.877 53.948 54.840 -0.025 0.000 0.804 183 L CB 0.412 42.470 42.059 -0.001 0.000 1.181 183 L HN 0.454 nan 8.230 nan 0.000 0.469 184 K N 0.994 121.377 120.400 -0.028 0.000 2.218 184 K HA -0.173 4.147 4.320 0.000 0.000 0.205 184 K C 1.252 177.845 176.600 -0.012 0.000 1.046 184 K CA 1.148 57.423 56.287 -0.021 0.000 0.933 184 K CB -0.442 32.046 32.500 -0.021 0.000 0.728 184 K HN 0.699 nan 8.250 nan 0.000 0.454 185 D N -1.623 118.771 120.400 -0.009 0.000 2.349 185 D HA 0.039 4.679 4.640 0.000 0.000 0.224 185 D C 1.142 177.439 176.300 -0.006 0.000 1.029 185 D CA 0.828 54.824 54.000 -0.007 0.000 0.879 185 D CB -0.089 40.707 40.800 -0.006 0.000 0.906 185 D HN 0.209 nan 8.370 nan 0.000 0.528 186 G N 0.068 108.864 108.800 -0.006 0.000 2.253 186 G HA2 -0.312 3.648 3.960 0.000 0.000 0.251 186 G HA3 -0.312 3.648 3.960 0.000 0.000 0.251 186 G C 0.529 175.429 174.900 -0.000 0.000 0.998 186 G CA 0.571 45.669 45.100 -0.003 0.000 0.621 186 G HN 0.847 nan 8.290 nan 0.000 0.524 187 S N 0.005 115.703 115.700 -0.005 0.000 2.655 187 S HA 0.770 5.240 4.470 0.000 0.000 0.265 187 S C 0.273 174.871 174.600 -0.003 0.000 1.240 187 S CA 0.787 58.983 58.200 -0.007 0.000 0.986 187 S CB 1.808 64.997 63.200 -0.018 0.000 0.985 187 S HN 1.699 nan 8.310 nan 0.000 0.562 188 T N -1.463 113.087 114.554 -0.008 0.000 2.916 188 T HA 0.792 5.142 4.350 0.000 0.000 0.292 188 T C -0.868 173.804 174.700 -0.047 0.000 1.064 188 T CA -1.126 60.971 62.100 -0.006 0.000 1.011 188 T CB 1.319 70.201 68.868 0.023 0.000 1.152 188 T HN 0.645 nan 8.240 nan 0.000 0.510 189 R N 0.403 120.876 120.500 -0.046 0.000 2.808 189 R HA 0.578 4.918 4.340 0.000 0.000 0.272 189 R C -0.984 175.221 176.300 -0.159 0.000 0.995 189 R CA -0.912 55.123 56.100 -0.109 0.000 0.917 189 R CB 1.844 32.122 30.300 -0.037 0.000 1.217 189 R HN 0.692 nan 8.270 nan 0.000 0.471 190 L N 2.361 123.404 121.223 -0.301 0.000 2.322 190 L HA 0.585 4.925 4.340 0.000 0.000 0.279 190 L C -0.233 176.573 176.870 -0.107 0.000 1.036 190 L CA -0.754 53.850 54.840 -0.393 0.000 0.807 190 L CB 0.973 42.439 42.059 -0.989 0.000 1.226 190 L HN 0.251 nan 8.230 nan 0.000 0.433 191 L N 3.869 125.158 121.223 0.110 0.000 2.409 191 L HA 0.436 4.776 4.340 0.000 0.000 0.272 191 L C -2.391 174.667 176.870 0.312 0.000 0.980 191 L CA -1.937 53.014 54.840 0.186 0.000 0.826 191 L CB 2.592 44.739 42.059 0.148 0.000 1.268 191 L HN 0.270 nan 8.230 nan 0.000 0.407 192 P HA 0.014 nan 4.420 nan 0.000 0.262 192 P C 0.694 177.986 177.300 -0.013 0.000 1.182 192 P CA -0.152 62.973 63.100 0.042 0.000 0.761 192 P CB 0.500 32.222 31.700 0.036 0.000 0.795 193 M N 2.735 122.271 119.600 -0.106 0.000 2.144 193 M HA -0.194 4.286 4.480 0.000 0.000 0.260 193 M C 1.768 178.036 176.300 -0.053 0.000 1.067 193 M CA 1.996 57.256 55.300 -0.067 0.000 1.095 193 M CB -1.131 31.390 32.600 -0.132 0.000 1.365 193 M HN 0.440 nan 8.290 nan 0.000 0.406 194 Q N -1.494 118.260 119.800 -0.077 0.000 2.436 194 Q HA -0.062 4.278 4.340 0.000 0.000 0.209 194 Q C 1.144 177.133 176.000 -0.018 0.000 0.965 194 Q CA 0.777 56.550 55.803 -0.050 0.000 0.910 194 Q CB -0.447 28.255 28.738 -0.060 0.000 0.980 194 Q HN 0.432 nan 8.270 nan 0.000 0.491 195 M N 1.319 120.915 119.600 -0.006 0.000 2.453 195 M HA 0.202 4.682 4.480 0.000 0.000 0.239 195 M C 0.313 176.626 176.300 0.021 0.000 1.151 195 M CA -0.226 55.077 55.300 0.005 0.000 0.989 195 M CB 0.273 32.875 32.600 0.004 0.000 1.548 195 M HN 0.027 nan 8.290 nan 0.000 0.479 196 V N -1.240 118.694 119.914 0.032 0.000 2.914 196 V HA 0.781 4.901 4.120 0.000 0.000 0.314 196 V C -0.768 175.363 176.094 0.062 0.000 1.084 196 V CA -1.106 61.228 62.300 0.057 0.000 0.963 196 V CB 2.711 34.579 31.823 0.075 0.000 1.025 196 V HN 0.136 nan 8.190 nan 0.000 0.432 197 K N 2.864 123.319 120.400 0.092 0.000 2.464 197 K HA 0.597 4.917 4.320 0.000 0.000 0.252 197 K C -1.064 175.592 176.600 0.093 0.000 1.000 197 K CA -0.502 55.841 56.287 0.093 0.000 0.951 197 K CB 0.952 33.527 32.500 0.126 0.000 1.183 197 K HN 0.757 nan 8.250 nan 0.000 0.445 198 V N 5.476 125.429 119.914 0.065 0.000 2.446 198 V HA 0.148 4.268 4.120 0.000 0.000 0.276 198 V C 0.304 176.428 176.094 0.050 0.000 1.030 198 V CA -0.054 62.281 62.300 0.059 0.000 1.033 198 V CB 0.399 32.249 31.823 0.046 0.000 0.993 198 V HN 0.713 nan 8.190 nan 0.000 0.477 199 Q N 2.478 122.309 119.800 0.052 0.000 2.418 199 Q HA 0.357 4.697 4.340 0.000 0.000 0.276 199 Q C 1.365 177.383 176.000 0.031 0.000 1.081 199 Q CA -0.118 55.707 55.803 0.037 0.000 0.864 199 Q CB 1.772 30.531 28.738 0.035 0.000 1.384 199 Q HN 0.787 nan 8.270 nan 0.000 0.467 200 S N 0.646 116.359 115.700 0.022 0.000 2.370 200 S HA -0.174 4.296 4.470 0.000 0.000 0.226 200 S C 0.986 175.599 174.600 0.021 0.000 1.033 200 S CA 1.901 60.113 58.200 0.019 0.000 1.011 200 S CB -0.276 62.932 63.200 0.013 0.000 0.852 200 S HN 0.796 nan 8.310 nan 0.000 0.457 201 N N 1.757 120.469 118.700 0.021 0.000 2.234 201 N HA 0.204 4.944 4.740 0.000 0.000 0.227 201 N C 0.224 175.750 175.510 0.028 0.000 1.151 201 N CA -0.344 52.718 53.050 0.021 0.000 0.865 201 N CB 0.183 38.679 38.487 0.015 0.000 1.066 201 N HN 0.699 nan 8.380 nan 0.000 0.515 202 R N -1.297 119.225 120.500 0.038 0.000 3.247 202 R HA 0.148 4.488 4.340 0.000 0.000 0.284 202 R C -2.572 173.771 176.300 0.071 0.000 0.957 202 R CA -0.482 55.648 56.100 0.050 0.000 0.824 202 R CB -0.087 30.247 30.300 0.056 0.000 1.367 202 R HN -0.179 nan 8.270 nan 0.000 0.529 203 V N 1.890 121.854 119.914 0.082 0.000 2.417 203 V HA 0.423 4.543 4.120 0.000 0.000 0.291 203 V C -0.610 175.571 176.094 0.145 0.000 1.024 203 V CA -0.664 61.698 62.300 0.103 0.000 0.861 203 V CB 1.212 33.088 31.823 0.087 0.000 0.985 203 V HN 0.738 nan 8.190 nan 0.000 0.436 204 H N 3.277 122.384 119.070 0.061 0.000 2.459 204 H HA 0.695 5.251 4.556 0.000 0.000 0.332 204 H C -0.923 174.463 175.328 0.097 0.000 1.094 204 H CA -0.372 55.719 56.048 0.072 0.000 1.224 204 H CB 1.791 31.584 29.762 0.051 0.000 1.449 204 H HN 0.390 nan 8.280 nan 0.000 0.484 205 V N 6.126 125.829 119.914 -0.351 0.000 2.349 205 V HA 0.123 4.243 4.120 0.000 0.000 0.284 205 V C 0.732 176.674 176.094 -0.254 0.000 1.014 205 V CA -0.800 61.415 62.300 -0.142 0.000 0.826 205 V CB 1.207 33.092 31.823 0.103 0.000 1.009 205 V HN 0.856 nan 8.190 nan 0.000 0.431 206 N N 3.633 122.267 118.700 -0.111 0.000 2.171 206 N HA -0.075 4.665 4.740 0.000 0.000 0.184 206 N C 1.967 177.455 175.510 -0.038 0.000 1.021 206 N CA 1.456 54.488 53.050 -0.030 0.000 0.854 206 N CB 0.180 38.702 38.487 0.058 0.000 0.994 206 N HN 0.762 nan 8.380 nan 0.000 0.426 207 A N 0.880 123.667 122.820 -0.055 0.000 2.024 207 A HA -0.004 4.316 4.320 0.000 0.000 0.220 207 A C 1.037 178.557 177.584 -0.107 0.000 1.164 207 A CA 0.921 52.911 52.037 -0.079 0.000 0.643 207 A CB -0.132 18.817 19.000 -0.086 0.000 0.806 207 A HN 0.192 nan 8.150 nan 0.000 0.451 208 L N -0.274 120.874 121.223 -0.124 0.000 2.370 208 L HA 0.422 4.762 4.340 0.000 0.000 0.266 208 L C -0.114 176.775 176.870 0.031 0.000 1.002 208 L CA -0.798 53.958 54.840 -0.139 0.000 0.818 208 L CB 2.351 44.143 42.059 -0.444 0.000 1.325 208 L HN 0.200 nan 8.230 nan 0.000 0.418 209 S N -0.995 114.754 115.700 0.082 0.000 2.617 209 S HA 0.243 4.713 4.470 0.000 0.000 0.283 209 S C 1.054 175.839 174.600 0.308 0.000 1.189 209 S CA -0.151 58.144 58.200 0.158 0.000 1.036 209 S CB 1.700 64.957 63.200 0.096 0.000 1.014 209 S HN 0.780 nan 8.310 nan 0.000 0.522 210 S N 1.222 117.076 115.700 0.257 0.000 2.378 210 S HA -0.330 4.140 4.470 0.000 0.000 0.229 210 S C 1.458 176.217 174.600 0.265 0.000 1.052 210 S CA 1.832 60.160 58.200 0.214 0.000 1.084 210 S CB -1.354 61.874 63.200 0.046 0.000 0.950 210 S HN 0.937 nan 8.310 nan 0.000 0.440 211 D N 1.419 121.921 120.400 0.172 0.000 2.403 211 D HA -0.100 4.541 4.640 0.000 0.000 0.227 211 D C 1.648 178.051 176.300 0.172 0.000 0.995 211 D CA 0.761 54.846 54.000 0.141 0.000 0.928 211 D CB -0.266 40.589 40.800 0.092 0.000 0.887 211 D HN 0.534 nan 8.370 nan 0.000 0.529 212 L N -1.244 120.117 121.223 0.230 0.000 2.616 212 L HA 0.152 4.492 4.340 0.000 0.000 0.229 212 L C 1.659 178.663 176.870 0.223 0.000 1.110 212 L CA -0.315 54.648 54.840 0.205 0.000 0.884 212 L CB -0.135 41.995 42.059 0.118 0.000 1.115 212 L HN -0.169 nan 8.230 nan 0.000 0.481 213 F N 1.140 121.146 119.950 0.092 0.000 2.171 213 F HA -0.197 4.330 4.527 0.000 0.000 0.300 213 F C 2.634 178.422 175.800 -0.019 0.000 1.090 213 F CA 1.439 59.469 58.000 0.051 0.000 1.293 213 F CB -0.545 38.466 39.000 0.019 0.000 1.013 213 F HN 0.054 nan 8.300 nan 0.000 0.486 214 A N -0.020 122.901 122.820 0.168 0.000 2.019 214 A HA -0.055 4.265 4.320 0.000 0.000 0.219 214 A C 2.501 180.052 177.584 -0.055 0.000 1.164 214 A CA 1.600 53.664 52.037 0.045 0.000 0.644 214 A CB -1.514 17.514 19.000 0.047 0.000 0.805 214 A HN 0.401 nan 8.150 nan 0.000 0.449 215 G N -0.408 108.360 108.800 -0.053 0.000 2.534 215 G HA2 0.138 4.098 3.960 0.000 0.000 0.217 215 G HA3 0.138 4.098 3.960 0.000 0.000 0.217 215 G C 0.666 175.091 174.900 -0.792 0.000 1.128 215 G CA -0.009 44.981 45.100 -0.185 0.000 0.784 215 G HN 0.489 nan 8.290 nan 0.000 0.542 216 I N 2.093 122.141 120.570 -0.871 0.000 2.741 216 I HA 0.054 4.224 4.170 0.000 0.000 0.288 216 I C -1.850 173.905 176.117 -0.603 0.000 1.192 216 I CA -1.475 59.210 61.300 -1.025 0.000 1.426 216 I CB 0.749 38.484 38.000 -0.441 0.000 1.367 216 I HN -0.050 nan 8.210 nan 0.000 0.563 217 P HA -0.006 nan 4.420 nan 0.000 0.267 217 P C -0.493 176.629 177.300 -0.296 0.000 1.201 217 P CA 0.064 62.953 63.100 -0.353 0.000 0.775 217 P CB 0.421 31.927 31.700 -0.323 0.000 0.854 218 T N -0.564 113.844 114.554 -0.243 0.000 2.918 218 T HA 0.714 5.064 4.350 0.000 0.000 0.286 218 T C 0.287 174.862 174.700 -0.208 0.000 1.026 218 T CA -1.008 60.964 62.100 -0.213 0.000 1.031 218 T CB 0.677 69.451 68.868 -0.158 0.000 1.046 218 T HN 0.326 nan 8.240 nan 0.000 0.479 219 I N 0.138 120.584 120.570 -0.207 0.000 2.499 219 I HA 0.418 4.588 4.170 0.000 0.000 0.296 219 I C 1.375 177.425 176.117 -0.111 0.000 0.992 219 I CA -1.212 59.980 61.300 -0.180 0.000 1.297 219 I CB 1.246 39.116 38.000 -0.216 0.000 1.410 219 I HN 0.854 nan 8.210 nan 0.000 0.507 220 K N 3.093 123.440 120.400 -0.088 0.000 1.984 220 K HA -0.013 4.307 4.320 0.000 0.000 0.209 220 K C 1.031 177.614 176.600 -0.028 0.000 1.046 220 K CA 0.783 57.036 56.287 -0.057 0.000 0.934 220 K CB -0.419 32.050 32.500 -0.052 0.000 0.717 220 K HN 0.581 nan 8.250 nan 0.000 0.438 221 S N 1.530 117.225 115.700 -0.009 0.000 2.525 221 S HA 0.229 4.699 4.470 0.000 0.000 0.278 221 S C -2.085 172.556 174.600 0.067 0.000 1.234 221 S CA -1.858 56.355 58.200 0.022 0.000 1.058 221 S CB 1.300 64.516 63.200 0.027 0.000 0.983 221 S HN -0.013 nan 8.310 nan 0.000 0.495 222 P HA 0.034 nan 4.420 nan 0.000 0.226 222 P C 0.782 178.216 177.300 0.223 0.000 1.153 222 P CA 0.775 63.958 63.100 0.139 0.000 0.777 222 P CB 0.029 31.776 31.700 0.078 0.000 0.794 223 T N -3.787 110.842 114.554 0.125 0.000 3.174 223 T HA 0.270 4.620 4.350 0.000 0.000 0.269 223 T C 0.081 174.795 174.700 0.024 0.000 1.017 223 T CA -0.439 61.650 62.100 -0.018 0.000 0.899 223 T CB -0.503 68.315 68.868 -0.083 0.000 1.077 223 T HN 0.242 nan 8.240 nan 0.000 0.552 224 E N -0.744 119.626 120.200 0.283 0.000 2.388 224 E HA 0.647 4.997 4.350 0.000 0.000 0.280 224 E C -1.956 174.805 176.600 0.267 0.000 1.019 224 E CA -1.225 55.351 56.400 0.295 0.000 0.806 224 E CB 1.877 31.645 29.700 0.113 0.000 1.246 224 E HN 0.029 nan 8.360 nan 0.000 0.443 225 V N 1.239 121.272 119.914 0.199 0.000 2.823 225 V HA 0.736 4.856 4.120 0.000 0.000 0.312 225 V C -0.666 175.421 176.094 -0.012 0.000 1.072 225 V CA 0.262 62.540 62.300 -0.036 0.000 0.937 225 V CB 2.110 33.771 31.823 -0.270 0.000 1.013 225 V HN 0.977 nan 8.190 nan 0.000 0.430 226 T N 3.424 117.944 114.554 -0.057 0.000 2.945 226 T HA 0.468 4.819 4.350 0.000 0.000 0.286 226 T C 1.225 175.904 174.700 -0.034 0.000 1.025 226 T CA -0.565 61.516 62.100 -0.032 0.000 1.039 226 T CB 1.424 70.269 68.868 -0.039 0.000 1.068 226 T HN 0.567 nan 8.240 nan 0.000 0.497 227 L N 0.810 122.029 121.223 -0.008 0.000 2.021 227 L HA -0.104 4.237 4.340 0.000 0.000 0.215 227 L C 2.583 179.450 176.870 -0.005 0.000 1.074 227 L CA 1.369 56.212 54.840 0.005 0.000 0.760 227 L CB -0.782 41.285 42.059 0.014 0.000 0.889 227 L HN 0.635 nan 8.230 nan 0.000 0.433 228 L N -0.152 121.057 121.223 -0.025 0.000 2.083 228 L HA -0.205 4.135 4.340 0.000 0.000 0.209 228 L C 2.408 179.191 176.870 -0.144 0.000 1.083 228 L CA 1.749 56.554 54.840 -0.057 0.000 0.752 228 L CB -0.405 41.608 42.059 -0.076 0.000 0.899 228 L HN 0.218 nan 8.230 nan 0.000 0.433 229 E N -0.685 119.425 120.200 -0.150 0.000 2.107 229 E HA -0.196 4.154 4.350 0.000 0.000 0.191 229 E C 1.999 178.492 176.600 -0.179 0.000 0.982 229 E CA 1.205 57.481 56.400 -0.206 0.000 0.809 229 E CB -0.114 29.462 29.700 -0.206 0.000 0.756 229 E HN 0.631 nan 8.360 nan 0.000 0.459 230 E N 0.949 121.089 120.200 -0.100 0.000 2.077 230 E HA -0.196 4.154 4.350 0.000 0.000 0.193 230 E C 1.571 178.195 176.600 0.040 0.000 0.989 230 E CA 1.111 57.507 56.400 -0.007 0.000 0.800 230 E CB -0.029 29.735 29.700 0.107 0.000 0.746 230 E HN 0.152 nan 8.360 nan 0.000 0.452 231 D N 0.525 120.946 120.400 0.035 0.000 2.144 231 D HA -0.113 4.527 4.640 0.000 0.000 0.199 231 D C 1.645 178.014 176.300 0.115 0.000 0.984 231 D CA 1.079 55.142 54.000 0.105 0.000 0.834 231 D CB 0.122 41.022 40.800 0.167 0.000 0.955 231 D HN 0.025 nan 8.370 nan 0.000 0.465 232 K N -0.283 120.080 120.400 -0.062 0.000 2.155 232 K HA 0.011 4.331 4.320 0.000 0.000 0.203 232 K C 2.069 178.651 176.600 -0.030 0.000 1.052 232 K CA 0.529 56.718 56.287 -0.164 0.000 0.948 232 K CB 0.205 32.385 32.500 -0.534 0.000 0.728 232 K HN 0.245 nan 8.250 nan 0.000 0.448 233 I N 0.498 121.036 120.570 -0.054 0.000 2.277 233 I HA -0.279 3.891 4.170 0.000 0.000 0.243 233 I C 2.365 178.541 176.117 0.098 0.000 1.094 233 I CA 0.805 62.088 61.300 -0.029 0.000 1.393 233 I CB -0.346 37.575 38.000 -0.131 0.000 1.078 233 I HN 0.192 nan 8.210 nan 0.000 0.417 234 C N 1.024 120.400 119.300 0.127 0.000 2.432 234 C HA -0.080 4.380 4.460 0.000 0.000 0.277 234 C C 2.998 178.064 174.990 0.127 0.000 1.249 234 C CA 1.002 60.103 59.018 0.138 0.000 1.725 234 C CB -1.722 26.099 27.740 0.134 0.000 2.028 234 C HN 0.669 nan 8.230 nan 0.000 0.477 235 G N -0.942 107.952 108.800 0.157 0.000 2.459 235 G HA2 -0.323 3.637 3.960 0.000 0.000 0.217 235 G HA3 -0.323 3.637 3.960 0.000 0.000 0.217 235 G C 1.410 176.407 174.900 0.162 0.000 1.183 235 G CA 1.239 46.441 45.100 0.170 0.000 0.776 235 G HN 0.575 nan 8.290 nan 0.000 0.552 236 Y N 1.234 121.580 120.300 0.076 0.000 2.114 236 Y HA -0.206 4.344 4.550 0.000 0.000 0.282 236 Y C 2.888 178.790 175.900 0.002 0.000 1.165 236 Y CA 2.031 60.157 58.100 0.044 0.000 1.148 236 Y CB -0.363 38.095 38.460 -0.003 0.000 0.972 236 Y HN 0.049 nan 8.280 nan 0.000 0.504 237 V N 0.277 120.277 119.914 0.144 0.000 2.307 237 V HA -0.305 3.815 4.120 0.000 0.000 0.245 237 V C 2.683 178.737 176.094 -0.066 0.000 1.045 237 V CA 1.793 64.100 62.300 0.012 0.000 1.024 237 V CB -1.637 30.212 31.823 0.043 0.000 0.651 237 V HN 0.565 nan 8.190 nan 0.000 0.449 238 A N 0.759 123.566 122.820 -0.022 0.000 1.902 238 A HA -0.107 4.213 4.320 0.000 0.000 0.217 238 A C 2.426 179.960 177.584 -0.084 0.000 1.181 238 A CA 1.893 53.905 52.037 -0.041 0.000 0.623 238 A CB -1.326 17.668 19.000 -0.010 0.000 0.818 238 A HN 0.548 nan 8.150 nan 0.000 0.443 239 G N -0.598 108.156 108.800 -0.076 0.000 2.499 239 G HA2 -0.031 3.929 3.960 0.000 0.000 0.221 239 G HA3 -0.031 3.929 3.960 0.000 0.000 0.221 239 G C 1.418 176.240 174.900 -0.131 0.000 1.109 239 G CA 1.262 46.316 45.100 -0.076 0.000 0.749 239 G HN 0.738 nan 8.290 nan 0.000 0.568 240 G N 0.846 109.537 108.800 -0.183 0.000 2.432 240 G HA2 -0.132 3.828 3.960 0.000 0.000 0.219 240 G HA3 -0.132 3.828 3.960 0.000 0.000 0.219 240 G C 1.749 176.572 174.900 -0.128 0.000 1.135 240 G CA 0.626 45.626 45.100 -0.168 0.000 0.767 240 G HN 0.449 nan 8.290 nan 0.000 0.550 241 L N -0.466 120.678 121.223 -0.132 0.000 2.043 241 L HA -0.122 4.218 4.340 0.000 0.000 0.212 241 L C 2.853 179.632 176.870 -0.151 0.000 1.075 241 L CA 1.796 56.566 54.840 -0.115 0.000 0.752 241 L CB -0.246 41.752 42.059 -0.102 0.000 0.891 241 L HN 0.349 nan 8.230 nan 0.000 0.432 242 M N -1.856 117.584 119.600 -0.267 0.000 2.299 242 M HA -0.124 4.356 4.480 0.000 0.000 0.264 242 M C 1.999 178.121 176.300 -0.296 0.000 1.095 242 M CA 1.409 56.488 55.300 -0.369 0.000 1.165 242 M CB 0.078 32.281 32.600 -0.662 0.000 1.349 242 M HN 0.036 nan 8.290 nan 0.000 0.446 243 Y N 0.037 120.294 120.300 -0.071 0.000 2.544 243 Y HA 0.249 4.799 4.550 0.000 0.000 0.286 243 Y C 2.393 178.252 175.900 -0.069 0.000 1.141 243 Y CA 0.633 58.691 58.100 -0.070 0.000 1.299 243 Y CB -1.060 37.345 38.460 -0.091 0.000 1.030 243 Y HN 0.345 nan 8.280 nan 0.000 0.543 244 A N 0.078 122.922 122.820 0.039 0.000 1.975 244 A HA 0.164 4.484 4.320 0.000 0.000 0.215 244 A C 2.481 180.077 177.584 0.021 0.000 1.170 244 A CA 1.012 53.058 52.037 0.015 0.000 0.656 244 A CB -0.998 17.987 19.000 -0.025 0.000 0.821 244 A HN 0.318 nan 8.150 nan 0.000 0.449 245 A N 0.892 123.716 122.820 0.006 0.000 1.885 245 A HA -0.295 4.025 4.320 0.000 0.000 0.260 245 A C 0.202 177.799 177.584 0.021 0.000 2.398 245 A CA 2.697 54.738 52.037 0.008 0.000 0.786 245 A CB -2.293 16.707 19.000 -0.000 0.000 0.834 245 A HN 0.462 nan 8.150 nan 0.000 0.548 246 P HA -0.126 nan 4.420 nan 0.000 0.222 246 P C 0.867 178.185 177.300 0.030 0.000 1.142 246 P CA 1.814 64.932 63.100 0.030 0.000 0.788 246 P CB -0.022 31.699 31.700 0.034 0.000 0.767 247 K N -1.860 118.560 120.400 0.033 0.000 2.287 247 K HA 0.109 4.429 4.320 0.000 0.000 0.199 247 K C 1.225 177.850 176.600 0.042 0.000 1.061 247 K CA 0.060 56.370 56.287 0.039 0.000 0.976 247 K CB -0.275 32.254 32.500 0.047 0.000 0.898 247 K HN -0.037 nan 8.250 nan 0.000 0.492 248 R N 0.000 120.523 120.500 0.038 0.000 2.786 248 R HA 0.000 4.340 4.340 0.000 0.000 0.208 248 R CA 0.000 56.126 56.100 0.044 0.000 0.921 248 R CB 0.000 30.320 30.300 0.033 0.000 0.687 248 R HN 0.000 nan 8.270 nan 0.000 0.535