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 3hg1_1_D DATA FIRST_RESID 2 DATA SEQUENCE QEVEQNSGPL SVPEGAIASL NcTYSDRGSQ SFFWYRQYSG KSPELIMFIY DATA SEQUENCE SNGDKEDGRF TAQLNKASQY VSLLIRDSQP SDSATYLcAV NVAGKSTFGD DATA SEQUENCE GTTLTVKPNI QNPDPAVYQL RDSKSSDKSV cLFTDFDSQT NVSQSKDSDV DATA SEQUENCE YITDKCVLDM RSMDFKSNSA VAWSNKSDFA cANAFNNSII PEDT 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.033 176.000 0.055 0.000 1.003 2 Q CA 0.000 55.832 55.803 0.048 0.000 1.022 2 Q CB 0.000 28.762 28.738 0.040 0.000 1.108 3 E N 0.161 120.400 120.200 0.066 0.000 3.719 3 E HA -0.079 4.270 4.350 -0.001 0.000 0.136 3 E C -1.270 175.395 176.600 0.109 0.000 0.775 3 E CA 0.851 57.301 56.400 0.082 0.000 2.927 3 E CB -0.973 28.764 29.700 0.063 0.000 1.333 3 E HN 0.357 nan 8.360 nan 0.000 0.715 4 V N 1.672 121.638 119.914 0.087 0.000 2.524 4 V HA 0.477 4.597 4.120 -0.001 0.000 0.297 4 V C -0.987 175.151 176.094 0.072 0.000 1.035 4 V CA -0.280 62.071 62.300 0.086 0.000 0.867 4 V CB 1.497 33.349 31.823 0.048 0.000 1.004 4 V HN 0.292 nan 8.190 nan 0.000 0.426 5 E N 3.614 123.858 120.200 0.073 0.000 2.331 5 E HA 0.430 4.779 4.350 -0.001 0.000 0.243 5 E C -0.504 176.142 176.600 0.076 0.000 0.925 5 E CA -0.341 56.102 56.400 0.071 0.000 0.760 5 E CB 1.149 30.891 29.700 0.069 0.000 1.254 5 E HN 0.725 nan 8.360 nan 0.000 0.419 6 Q N 1.473 121.324 119.800 0.085 0.000 2.249 6 Q HA 0.237 4.577 4.340 -0.001 0.000 0.226 6 Q C 0.338 176.407 176.000 0.116 0.000 0.983 6 Q CA -0.443 55.431 55.803 0.118 0.000 0.930 6 Q CB 0.759 29.584 28.738 0.146 0.000 1.193 6 Q HN 0.341 nan 8.270 nan 0.000 0.508 7 N N -0.619 118.160 118.700 0.131 0.000 2.268 7 N HA 0.015 4.754 4.740 -0.001 0.000 0.204 7 N C 0.208 175.778 175.510 0.100 0.000 1.124 7 N CA 0.604 53.719 53.050 0.108 0.000 0.838 7 N CB 0.317 38.866 38.487 0.103 0.000 0.994 7 N HN 0.655 nan 8.380 nan 0.000 0.489 8 S N -1.779 113.989 115.700 0.112 0.000 3.467 8 S HA -0.209 4.260 4.470 -0.001 0.000 0.248 8 S C 0.750 175.412 174.600 0.103 0.000 1.578 8 S CA 2.111 60.372 58.200 0.100 0.000 3.513 8 S CB -1.806 61.441 63.200 0.079 0.000 0.732 8 S HN 1.229 nan 8.310 nan 0.000 0.470 9 G N 1.656 110.509 108.800 0.089 0.000 2.582 9 G HA2 0.100 4.060 3.960 -0.001 0.000 0.222 9 G HA3 0.100 4.060 3.960 -0.001 0.000 0.222 9 G C -2.845 172.098 174.900 0.072 0.000 1.311 9 G CA 0.016 45.166 45.100 0.084 0.000 0.915 9 G HN 1.201 nan 8.290 nan 0.000 0.528 10 P HA 0.659 nan 4.420 nan 0.000 0.284 10 P C -0.614 176.725 177.300 0.065 0.000 1.253 10 P CA -0.438 62.708 63.100 0.077 0.000 0.800 10 P CB 1.149 32.894 31.700 0.075 0.000 0.961 11 L N 1.439 122.701 121.223 0.065 0.000 2.399 11 L HA 0.427 4.766 4.340 -0.001 0.000 0.265 11 L C 0.761 177.656 176.870 0.042 0.000 1.089 11 L CA 0.274 55.142 54.840 0.045 0.000 0.802 11 L CB 0.770 42.847 42.059 0.030 0.000 1.180 11 L HN 0.329 nan 8.230 nan 0.000 0.454 12 S N 0.765 116.483 115.700 0.030 0.000 2.519 12 S HA 0.784 5.253 4.470 -0.001 0.000 0.309 12 S C -0.832 173.776 174.600 0.012 0.000 1.100 12 S CA -0.713 57.504 58.200 0.028 0.000 1.059 12 S CB 1.631 64.850 63.200 0.031 0.000 1.008 12 S HN 0.461 nan 8.310 nan 0.000 0.478 13 V N 0.973 120.891 119.914 0.007 0.000 2.686 13 V HA 0.747 4.867 4.120 -0.001 0.000 0.306 13 V C -3.002 173.088 176.094 -0.007 0.000 1.065 13 V CA -2.814 59.481 62.300 -0.008 0.000 0.894 13 V CB 1.763 33.569 31.823 -0.028 0.000 1.004 13 V HN 0.587 nan 8.190 nan 0.000 0.424 14 P HA 0.209 nan 4.420 nan 0.000 0.275 14 P C -0.125 177.161 177.300 -0.022 0.000 1.227 14 P CA -0.008 63.084 63.100 -0.012 0.000 0.781 14 P CB 0.808 32.501 31.700 -0.012 0.000 0.906 15 E N 1.507 121.694 120.200 -0.023 0.000 2.652 15 E HA 0.080 4.430 4.350 -0.001 0.000 0.255 15 E C 1.104 177.682 176.600 -0.036 0.000 0.952 15 E CA 1.269 57.651 56.400 -0.030 0.000 0.947 15 E CB -0.572 29.108 29.700 -0.034 0.000 0.912 15 E HN 0.792 nan 8.360 nan 0.000 0.489 16 G N 2.743 111.517 108.800 -0.044 0.000 2.349 16 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.213 16 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.213 16 G C 0.458 175.325 174.900 -0.055 0.000 1.044 16 G CA 0.079 45.151 45.100 -0.048 0.000 0.633 16 G HN 0.950 nan 8.290 nan 0.000 0.506 17 A N 0.499 123.289 122.820 -0.050 0.000 2.364 17 A HA 0.644 4.963 4.320 -0.001 0.000 0.258 17 A C 0.601 178.140 177.584 -0.075 0.000 1.131 17 A CA 0.609 52.614 52.037 -0.054 0.000 0.800 17 A CB 0.071 19.045 19.000 -0.043 0.000 1.086 17 A HN 0.878 nan 8.150 nan 0.000 0.508 18 I N -0.262 120.261 120.570 -0.078 0.000 2.437 18 I HA 0.483 4.652 4.170 -0.001 0.000 0.298 18 I C 0.488 176.541 176.117 -0.108 0.000 0.984 18 I CA -0.298 60.940 61.300 -0.103 0.000 1.214 18 I CB 1.723 39.666 38.000 -0.094 0.000 1.365 18 I HN 0.628 nan 8.210 nan 0.000 0.469 19 A N 4.410 127.142 122.820 -0.147 0.000 2.287 19 A HA 0.600 4.920 4.320 -0.001 0.000 0.317 19 A C -0.142 177.328 177.584 -0.190 0.000 1.220 19 A CA -0.478 51.462 52.037 -0.162 0.000 0.835 19 A CB 0.743 19.623 19.000 -0.200 0.000 1.180 19 A HN 0.717 nan 8.150 nan 0.000 0.500 20 S N 2.735 118.349 115.700 -0.144 0.000 2.489 20 S HA 0.807 5.276 4.470 -0.001 0.000 0.291 20 S C -0.604 173.905 174.600 -0.152 0.000 1.151 20 S CA -0.527 57.592 58.200 -0.135 0.000 1.082 20 S CB 0.625 63.788 63.200 -0.061 0.000 1.019 20 S HN 0.571 nan 8.310 nan 0.000 0.492 21 L N 2.611 123.707 121.223 -0.210 0.000 2.408 21 L HA 0.600 4.940 4.340 -0.001 0.000 0.268 21 L C -1.013 175.842 176.870 -0.025 0.000 0.986 21 L CA -0.841 53.889 54.840 -0.184 0.000 0.820 21 L CB 2.155 43.898 42.059 -0.527 0.000 1.303 21 L HN 0.618 nan 8.230 nan 0.000 0.411 22 N N 1.046 119.825 118.700 0.131 0.000 2.292 22 N HA 0.733 5.472 4.740 -0.001 0.000 0.303 22 N C -1.488 174.115 175.510 0.156 0.000 1.140 22 N CA -0.459 52.635 53.050 0.073 0.000 0.788 22 N CB 2.353 40.857 38.487 0.028 0.000 1.361 22 N HN 0.539 nan 8.380 nan 0.000 0.489 23 c N 0.213 118.793 118.600 -0.034 0.000 2.985 23 c HA 0.774 5.344 4.570 -0.001 0.000 0.332 23 c C -0.862 173.187 174.090 -0.068 0.000 1.164 23 c CA -0.328 55.990 56.329 -0.019 0.000 1.347 23 c CB 1.077 43.521 42.510 -0.110 0.000 1.764 23 c HN 0.767 nan 8.230 nan 0.000 0.489 24 T N 3.865 118.441 114.554 0.036 0.000 2.841 24 T HA 0.706 5.055 4.350 -0.001 0.000 0.285 24 T C -1.264 173.513 174.700 0.129 0.000 0.991 24 T CA -0.307 61.832 62.100 0.066 0.000 0.966 24 T CB 0.753 69.668 68.868 0.079 0.000 0.962 24 T HN 0.902 nan 8.240 nan 0.000 0.438 25 Y N 2.724 123.068 120.300 0.074 0.000 2.377 25 Y HA 0.626 5.175 4.550 -0.001 0.000 0.339 25 Y C 0.992 176.947 175.900 0.091 0.000 1.011 25 Y CA -0.770 57.387 58.100 0.096 0.000 1.093 25 Y CB 1.407 39.976 38.460 0.181 0.000 1.201 25 Y HN 0.507 nan 8.280 nan 0.000 0.455 26 S N 0.210 115.994 115.700 0.141 0.000 2.421 26 S HA -0.048 4.422 4.470 -0.001 0.000 0.224 26 S C 0.265 174.937 174.600 0.120 0.000 1.035 26 S CA 0.566 58.803 58.200 0.062 0.000 0.953 26 S CB -0.182 63.053 63.200 0.058 0.000 0.810 26 S HN 0.763 nan 8.310 nan 0.000 0.497 27 D N 2.039 122.565 120.400 0.210 0.000 2.338 27 D HA 0.179 4.818 4.640 -0.001 0.000 0.255 27 D C 0.602 177.076 176.300 0.291 0.000 1.237 27 D CA -0.151 53.961 54.000 0.187 0.000 0.883 27 D CB 0.549 41.424 40.800 0.125 0.000 1.087 27 D HN 0.226 nan 8.370 nan 0.000 0.485 28 R N 2.365 122.994 120.500 0.215 0.000 2.357 28 R HA 0.010 4.349 4.340 -0.001 0.000 0.202 28 R C 1.697 178.119 176.300 0.203 0.000 1.047 28 R CA 0.475 56.729 56.100 0.257 0.000 1.034 28 R CB 0.167 30.557 30.300 0.150 0.000 0.875 28 R HN 0.409 nan 8.270 nan 0.000 0.473 29 G N 0.310 109.192 108.800 0.136 0.000 2.551 29 G HA2 -0.096 3.863 3.960 -0.001 0.000 0.216 29 G HA3 -0.096 3.863 3.960 -0.001 0.000 0.216 29 G C 0.363 175.271 174.900 0.013 0.000 1.137 29 G CA -0.260 44.879 45.100 0.064 0.000 0.798 29 G HN 0.133 nan 8.290 nan 0.000 0.536 30 S N 0.526 116.222 115.700 -0.008 0.000 2.593 30 S HA 0.050 4.519 4.470 -0.001 0.000 0.300 30 S C 0.757 175.195 174.600 -0.271 0.000 1.267 30 S CA 0.408 58.446 58.200 -0.271 0.000 1.065 30 S CB 0.844 63.743 63.200 -0.502 0.000 0.807 30 S HN 0.545 nan 8.310 nan 0.000 0.499 31 Q N 0.628 120.190 119.800 -0.398 0.000 2.127 31 Q HA 0.206 4.545 4.340 -0.001 0.000 0.222 31 Q C -0.400 175.457 176.000 -0.238 0.000 0.794 31 Q CA -0.156 55.528 55.803 -0.198 0.000 1.010 31 Q CB 0.766 29.439 28.738 -0.109 0.000 1.170 31 Q HN 0.797 nan 8.270 nan 0.000 0.479 32 S N -0.597 114.689 115.700 -0.690 0.000 2.556 32 S HA 0.650 5.119 4.470 -0.001 0.000 0.280 32 S C -1.207 172.795 174.600 -0.997 0.000 1.141 32 S CA -0.838 57.080 58.200 -0.470 0.000 0.883 32 S CB 0.681 63.718 63.200 -0.273 0.000 1.103 32 S HN 0.129 nan 8.310 nan 0.000 0.453 33 F N 1.047 120.654 119.950 -0.572 0.000 2.577 33 F HA 0.870 5.397 4.527 -0.001 0.000 0.318 33 F C -0.589 174.745 175.800 -0.777 0.000 1.065 33 F CA -0.972 56.721 58.000 -0.512 0.000 0.929 33 F CB 1.560 40.369 39.000 -0.319 0.000 1.237 33 F HN 0.637 nan 8.300 nan 0.000 0.468 34 F N -0.745 119.181 119.950 -0.040 0.000 2.650 34 F HA 0.573 5.100 4.527 -0.001 0.000 0.320 34 F C -1.567 174.061 175.800 -0.286 0.000 1.091 34 F CA -1.348 56.592 58.000 -0.101 0.000 0.962 34 F CB 1.872 40.770 39.000 -0.169 0.000 1.363 34 F HN 0.336 nan 8.300 nan 0.000 0.482 35 W N 1.121 122.453 121.300 0.053 0.000 2.756 35 W HA 0.585 5.245 4.660 -0.001 0.000 0.333 35 W C -1.659 174.816 176.519 -0.073 0.000 1.025 35 W CA -0.551 56.836 57.345 0.070 0.000 1.246 35 W CB 1.384 30.884 29.460 0.066 0.000 1.358 35 W HN 0.263 nan 8.180 nan 0.000 0.444 36 Y N 1.889 122.420 120.300 0.385 0.000 2.487 36 Y HA 0.598 5.148 4.550 -0.001 0.000 0.337 36 Y C 0.279 176.265 175.900 0.143 0.000 1.076 36 Y CA -1.366 56.872 58.100 0.229 0.000 1.115 36 Y CB 1.763 40.342 38.460 0.197 0.000 1.235 36 Y HN 0.219 nan 8.280 nan 0.000 0.468 37 R N 2.240 122.801 120.500 0.101 0.000 2.494 37 R HA 0.399 4.739 4.340 -0.001 0.000 0.305 37 R C -1.429 174.688 176.300 -0.306 0.000 0.959 37 R CA -0.655 55.273 56.100 -0.286 0.000 0.864 37 R CB 1.298 31.361 30.300 -0.395 0.000 1.159 37 R HN 0.855 nan 8.270 nan 0.000 0.446 38 Q N 3.774 123.334 119.800 -0.399 0.000 2.321 38 Q HA 0.261 4.601 4.340 -0.001 0.000 0.270 38 Q C -1.752 174.060 176.000 -0.314 0.000 1.032 38 Q CA -0.753 54.891 55.803 -0.264 0.000 0.784 38 Q CB 1.317 29.987 28.738 -0.114 0.000 1.264 38 Q HN 0.578 nan 8.270 nan 0.000 0.448 39 Y N 1.330 121.599 120.300 -0.051 0.000 2.326 39 Y HA 0.188 4.737 4.550 -0.001 0.000 0.337 39 Y C 0.618 176.507 175.900 -0.018 0.000 1.023 39 Y CA -0.365 57.716 58.100 -0.032 0.000 1.143 39 Y CB 1.869 40.319 38.460 -0.017 0.000 1.183 39 Y HN 0.568 nan 8.280 nan 0.000 0.485 40 S N 2.825 118.611 115.700 0.144 0.000 3.074 40 S HA 0.236 4.705 4.470 -0.001 0.000 0.359 40 S C 1.015 175.663 174.600 0.080 0.000 1.207 40 S CA 1.299 59.550 58.200 0.085 0.000 1.061 40 S CB -0.797 62.449 63.200 0.077 0.000 0.769 40 S HN 1.177 nan 8.310 nan 0.000 0.512 41 G N 5.444 114.276 108.800 0.052 0.000 3.700 41 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.211 41 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.211 41 G C -0.157 174.766 174.900 0.038 0.000 1.777 41 G CA -0.040 45.083 45.100 0.038 0.000 1.460 41 G HN 0.776 nan 8.290 nan 0.000 0.615 42 K N 2.194 122.634 120.400 0.067 0.000 2.402 42 K HA 0.485 4.804 4.320 -0.001 0.000 0.265 42 K C 1.226 177.852 176.600 0.042 0.000 0.978 42 K CA 0.718 57.046 56.287 0.069 0.000 0.913 42 K CB 0.443 33.021 32.500 0.130 0.000 0.954 42 K HN 0.885 nan 8.250 nan 0.000 0.511 43 S N 0.667 116.381 115.700 0.024 0.000 2.681 43 S HA 0.519 4.988 4.470 -0.001 0.000 0.270 43 S C -2.455 172.141 174.600 -0.006 0.000 1.209 43 S CA -1.419 56.772 58.200 -0.015 0.000 0.988 43 S CB 0.700 63.882 63.200 -0.030 0.000 1.006 43 S HN 0.301 nan 8.310 nan 0.000 0.558 44 P HA 0.308 nan 4.420 nan 0.000 0.271 44 P C -0.917 176.441 177.300 0.097 0.000 1.216 44 P CA -0.029 63.065 63.100 -0.010 0.000 0.771 44 P CB 0.261 31.881 31.700 -0.133 0.000 0.864 45 E N 2.347 122.643 120.200 0.161 0.000 2.224 45 E HA 0.332 4.682 4.350 -0.001 0.000 0.265 45 E C -1.002 175.737 176.600 0.232 0.000 0.878 45 E CA -1.096 55.415 56.400 0.185 0.000 0.759 45 E CB 1.079 30.840 29.700 0.102 0.000 1.164 45 E HN 0.239 nan 8.360 nan 0.000 0.414 46 L N 5.884 127.249 121.223 0.237 0.000 2.485 46 L HA 0.102 4.442 4.340 -0.001 0.000 0.275 46 L C 0.637 177.470 176.870 -0.060 0.000 1.207 46 L CA 0.826 55.642 54.840 -0.039 0.000 0.855 46 L CB 0.592 42.630 42.059 -0.035 0.000 1.114 46 L HN 0.731 nan 8.230 nan 0.000 0.485 47 I N 0.873 121.370 120.570 -0.121 0.000 3.812 47 I HA 0.338 4.507 4.170 -0.001 0.000 0.292 47 I C 0.363 176.364 176.117 -0.194 0.000 1.206 47 I CA -0.027 61.139 61.300 -0.222 0.000 1.370 47 I CB 0.226 38.030 38.000 -0.327 0.000 1.328 47 I HN 0.478 nan 8.210 nan 0.000 0.453 48 M N 0.966 120.520 119.600 -0.077 0.000 2.643 48 M HA 0.431 4.910 4.480 -0.001 0.000 0.276 48 M C -1.928 174.399 176.300 0.045 0.000 1.200 48 M CA -0.537 54.712 55.300 -0.085 0.000 0.863 48 M CB 3.536 36.095 32.600 -0.069 0.000 1.711 48 M HN 0.194 nan 8.290 nan 0.000 0.492 49 F N 0.341 120.266 119.950 -0.042 0.000 2.599 49 F HA 0.924 5.450 4.527 -0.001 0.000 0.311 49 F C -1.710 173.966 175.800 -0.207 0.000 1.076 49 F CA -1.018 56.834 58.000 -0.246 0.000 0.937 49 F CB 1.459 40.244 39.000 -0.359 0.000 1.282 49 F HN 0.322 nan 8.300 nan 0.000 0.460 50 I N 2.965 123.555 120.570 0.033 0.000 2.722 50 I HA 0.248 4.417 4.170 -0.001 0.000 0.295 50 I C -1.112 175.089 176.117 0.141 0.000 1.161 50 I CA -0.916 60.374 61.300 -0.017 0.000 1.032 50 I CB 2.285 40.261 38.000 -0.041 0.000 1.244 50 I HN 0.995 nan 8.210 nan 0.000 0.421 51 Y N 2.101 122.475 120.300 0.125 0.000 2.767 51 Y HA 0.459 5.008 4.550 -0.001 0.000 0.254 51 Y C 0.015 175.977 175.900 0.103 0.000 1.133 51 Y CA -0.675 57.506 58.100 0.135 0.000 1.225 51 Y CB 0.076 38.572 38.460 0.058 0.000 1.312 51 Y HN 0.355 nan 8.280 nan 0.000 0.560 52 S N 0.328 116.029 115.700 0.000 0.000 2.614 52 S HA 0.363 4.832 4.470 -0.001 0.000 0.275 52 S C -1.073 173.511 174.600 -0.027 0.000 1.161 52 S CA -0.927 57.284 58.200 0.019 0.000 0.969 52 S CB 1.053 64.250 63.200 -0.004 0.000 1.059 52 S HN 0.248 nan 8.310 nan 0.000 0.482 53 N N 1.746 120.445 118.700 -0.001 0.000 2.151 53 N HA 0.349 5.089 4.740 -0.001 0.000 0.265 53 N C 0.701 176.196 175.510 -0.024 0.000 1.254 53 N CA 2.228 55.270 53.050 -0.014 0.000 0.823 53 N CB 0.307 38.799 38.487 0.008 0.000 1.061 53 N HN 1.299 nan 8.380 nan 0.000 0.472 54 G N 1.622 110.406 108.800 -0.027 0.000 2.302 54 G HA2 -0.023 3.937 3.960 -0.001 0.000 0.276 54 G HA3 -0.023 3.937 3.960 -0.001 0.000 0.276 54 G C -2.081 172.799 174.900 -0.033 0.000 1.316 54 G CA -0.747 44.336 45.100 -0.028 0.000 0.988 54 G HN 0.492 nan 8.290 nan 0.000 0.479 55 D N 0.397 120.775 120.400 -0.037 0.000 2.498 55 D HA 0.603 5.243 4.640 -0.001 0.000 0.247 55 D C -0.359 175.907 176.300 -0.056 0.000 1.070 55 D CA -0.325 53.651 54.000 -0.038 0.000 0.842 55 D CB 2.162 42.945 40.800 -0.028 0.000 1.361 55 D HN 0.585 nan 8.370 nan 0.000 0.484 56 K N 1.527 121.888 120.400 -0.065 0.000 2.358 56 K HA 0.305 4.624 4.320 -0.001 0.000 0.260 56 K C -0.930 175.632 176.600 -0.063 0.000 0.956 56 K CA -0.584 55.651 56.287 -0.087 0.000 0.834 56 K CB 1.576 33.995 32.500 -0.135 0.000 1.102 56 K HN 0.432 nan 8.250 nan 0.000 0.431 57 E N 3.440 123.609 120.200 -0.053 0.000 2.179 57 E HA 0.150 4.499 4.350 -0.001 0.000 0.275 57 E C -1.527 175.063 176.600 -0.017 0.000 0.945 57 E CA -0.616 55.768 56.400 -0.027 0.000 0.792 57 E CB 1.305 30.989 29.700 -0.026 0.000 1.125 57 E HN 0.521 nan 8.360 nan 0.000 0.397 58 D N 3.397 123.815 120.400 0.030 0.000 2.375 58 D HA 0.315 4.955 4.640 -0.001 0.000 0.241 58 D C 0.370 176.754 176.300 0.140 0.000 1.361 58 D CA 0.729 54.761 54.000 0.053 0.000 0.995 58 D CB 0.741 41.553 40.800 0.020 0.000 1.312 58 D HN 0.764 nan 8.370 nan 0.000 0.576 59 G N 4.539 113.387 108.800 0.079 0.000 2.565 59 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.295 59 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.295 59 G C 0.798 175.688 174.900 -0.017 0.000 1.165 59 G CA 0.308 45.448 45.100 0.066 0.000 0.977 59 G HN 0.568 nan 8.290 nan 0.000 0.546 60 R N -0.031 120.386 120.500 -0.138 0.000 2.334 60 R HA 0.352 4.692 4.340 -0.001 0.000 0.220 60 R C -0.107 175.874 176.300 -0.532 0.000 0.917 60 R CA 0.056 55.938 56.100 -0.363 0.000 1.073 60 R CB 0.031 30.036 30.300 -0.491 0.000 1.056 60 R HN 0.216 nan 8.270 nan 0.000 0.506 61 F N -0.284 119.623 119.950 -0.072 0.000 2.480 61 F HA 0.373 4.899 4.527 -0.001 0.000 0.329 61 F C 0.399 176.134 175.800 -0.109 0.000 1.091 61 F CA -0.617 57.321 58.000 -0.104 0.000 0.972 61 F CB 2.171 41.117 39.000 -0.090 0.000 1.150 61 F HN -0.315 nan 8.300 nan 0.000 0.467 62 T N 2.088 116.665 114.554 0.038 0.000 3.011 62 T HA 0.665 5.014 4.350 -0.001 0.000 0.303 62 T C -0.705 173.966 174.700 -0.048 0.000 0.997 62 T CA -0.671 61.418 62.100 -0.018 0.000 1.007 62 T CB 1.393 70.233 68.868 -0.046 0.000 1.017 62 T HN 0.744 nan 8.240 nan 0.000 0.443 63 A N 3.306 126.109 122.820 -0.029 0.000 2.295 63 A HA 0.810 5.129 4.320 -0.001 0.000 0.318 63 A C -0.440 177.146 177.584 0.002 0.000 1.134 63 A CA -0.648 51.391 52.037 0.003 0.000 0.827 63 A CB 0.836 19.870 19.000 0.057 0.000 1.136 63 A HN 0.765 nan 8.150 nan 0.000 0.493 64 Q N 0.238 120.058 119.800 0.033 0.000 2.269 64 Q HA 0.482 4.822 4.340 -0.001 0.000 0.263 64 Q C -1.733 174.278 176.000 0.018 0.000 0.983 64 Q CA -0.505 55.312 55.803 0.024 0.000 0.777 64 Q CB 2.344 31.109 28.738 0.045 0.000 1.273 64 Q HN 0.598 nan 8.270 nan 0.000 0.440 65 L N 2.799 124.007 121.223 -0.026 0.000 2.322 65 L HA 0.608 4.947 4.340 -0.001 0.000 0.281 65 L C -1.337 175.514 176.870 -0.032 0.000 1.014 65 L CA -0.145 54.639 54.840 -0.093 0.000 0.815 65 L CB 1.539 43.484 42.059 -0.190 0.000 1.247 65 L HN 0.546 nan 8.230 nan 0.000 0.421 66 N N 3.869 122.573 118.700 0.006 0.000 2.617 66 N HA 0.248 4.987 4.740 -0.001 0.000 0.263 66 N C 0.192 175.733 175.510 0.052 0.000 1.074 66 N CA -0.259 52.817 53.050 0.043 0.000 0.841 66 N CB 1.105 39.645 38.487 0.089 0.000 1.221 66 N HN 0.704 nan 8.380 nan 0.000 0.529 67 K N 1.262 121.697 120.400 0.058 0.000 2.097 67 K HA -0.066 4.253 4.320 -0.001 0.000 0.206 67 K C 1.711 178.357 176.600 0.076 0.000 1.049 67 K CA 1.567 57.942 56.287 0.147 0.000 0.933 67 K CB 0.125 32.718 32.500 0.155 0.000 0.717 67 K HN 0.545 nan 8.250 nan 0.000 0.442 68 A N 0.801 123.643 122.820 0.037 0.000 1.940 68 A HA -0.140 4.179 4.320 -0.001 0.000 0.219 68 A C 1.957 179.524 177.584 -0.028 0.000 1.176 68 A CA 1.882 53.923 52.037 0.007 0.000 0.631 68 A CB -0.249 18.752 19.000 0.001 0.000 0.814 68 A HN 0.178 nan 8.150 nan 0.000 0.446 69 S N -0.947 114.733 115.700 -0.033 0.000 2.556 69 S HA 0.156 4.626 4.470 -0.001 0.000 0.216 69 S C 0.074 174.611 174.600 -0.105 0.000 0.970 69 S CA 0.115 58.279 58.200 -0.059 0.000 0.912 69 S CB 0.039 63.199 63.200 -0.067 0.000 0.790 69 S HN 0.608 nan 8.310 nan 0.000 0.504 70 Q N 0.125 119.785 119.800 -0.235 0.000 2.439 70 Q HA -0.238 4.102 4.340 -0.001 0.000 0.325 70 Q C -0.913 174.850 176.000 -0.395 0.000 1.372 70 Q CA 0.642 55.944 55.803 -0.836 0.000 0.909 70 Q CB -1.664 26.536 28.738 -0.897 0.000 1.167 70 Q HN 0.715 nan 8.270 nan 0.000 0.418 71 Y N -0.770 119.427 120.300 -0.172 0.000 2.373 71 Y HA 0.548 5.097 4.550 -0.001 0.000 0.336 71 Y C -0.796 175.119 175.900 0.025 0.000 0.979 71 Y CA -0.968 57.112 58.100 -0.034 0.000 1.080 71 Y CB 1.527 39.963 38.460 -0.040 0.000 1.190 71 Y HN -0.045 nan 8.280 nan 0.000 0.446 72 V N 5.465 125.225 119.914 -0.258 0.000 2.525 72 V HA 0.509 4.628 4.120 -0.001 0.000 0.299 72 V C -0.670 175.408 176.094 -0.027 0.000 1.034 72 V CA -0.468 61.760 62.300 -0.120 0.000 0.863 72 V CB 1.654 33.422 31.823 -0.091 0.000 0.999 72 V HN 0.855 nan 8.190 nan 0.000 0.423 73 S N 4.162 119.903 115.700 0.068 0.000 2.726 73 S HA 0.896 5.365 4.470 -0.001 0.000 0.308 73 S C -1.153 173.461 174.600 0.022 0.000 1.115 73 S CA -0.616 57.635 58.200 0.085 0.000 0.965 73 S CB 2.097 65.289 63.200 -0.013 0.000 1.145 73 S HN 0.561 nan 8.310 nan 0.000 0.532 74 L N 2.047 123.073 121.223 -0.328 0.000 2.505 74 L HA 0.595 4.934 4.340 -0.001 0.000 0.266 74 L C -2.017 174.611 176.870 -0.403 0.000 0.954 74 L CA -0.402 54.078 54.840 -0.601 0.000 0.852 74 L CB 1.405 42.558 42.059 -1.510 0.000 1.282 74 L HN 0.445 nan 8.230 nan 0.000 0.403 75 L N 6.079 127.145 121.223 -0.262 0.000 2.346 75 L HA 0.557 4.896 4.340 -0.001 0.000 0.274 75 L C -0.437 176.293 176.870 -0.233 0.000 1.007 75 L CA -0.379 54.333 54.840 -0.214 0.000 0.818 75 L CB 1.885 43.858 42.059 -0.142 0.000 1.284 75 L HN 0.604 nan 8.230 nan 0.000 0.424 76 I N 2.832 123.241 120.570 -0.268 0.000 2.621 76 I HA 0.303 4.472 4.170 -0.001 0.000 0.276 76 I C 0.574 176.515 176.117 -0.294 0.000 1.118 76 I CA -0.502 60.579 61.300 -0.365 0.000 1.159 76 I CB 0.985 38.772 38.000 -0.354 0.000 1.357 76 I HN 0.607 nan 8.210 nan 0.000 0.513 77 R N 3.673 124.010 120.500 -0.272 0.000 2.697 77 R HA -0.096 4.244 4.340 -0.001 0.000 0.265 77 R C 0.292 176.477 176.300 -0.193 0.000 1.009 77 R CA 0.424 56.408 56.100 -0.195 0.000 1.099 77 R CB 0.324 30.525 30.300 -0.165 0.000 0.965 77 R HN 0.622 nan 8.270 nan 0.000 0.428 78 D N 1.716 122.036 120.400 -0.133 0.000 2.810 78 D HA -0.166 4.474 4.640 -0.001 0.000 0.224 78 D C -1.156 175.072 176.300 -0.119 0.000 1.222 78 D CA 0.982 54.917 54.000 -0.109 0.000 0.698 78 D CB -0.703 40.039 40.800 -0.097 0.000 0.961 78 D HN 0.482 nan 8.370 nan 0.000 0.403 79 S N 1.922 117.553 115.700 -0.114 0.000 2.549 79 S HA 0.155 4.624 4.470 -0.001 0.000 0.286 79 S C 0.388 174.955 174.600 -0.055 0.000 1.314 79 S CA -0.493 57.648 58.200 -0.098 0.000 1.062 79 S CB 1.058 64.207 63.200 -0.085 0.000 0.865 79 S HN 0.319 nan 8.310 nan 0.000 0.498 80 Q N 2.122 121.905 119.800 -0.029 0.000 2.297 80 Q HA 0.341 4.681 4.340 -0.001 0.000 0.268 80 Q C -2.073 173.945 176.000 0.030 0.000 1.045 80 Q CA -2.560 53.241 55.803 -0.002 0.000 0.861 80 Q CB 0.279 29.021 28.738 0.007 0.000 1.344 80 Q HN 0.217 nan 8.270 nan 0.000 0.452 81 P HA -0.129 nan 4.420 nan 0.000 0.222 81 P C 0.980 178.326 177.300 0.078 0.000 1.147 81 P CA 1.300 64.422 63.100 0.038 0.000 0.790 81 P CB 0.259 31.963 31.700 0.008 0.000 0.780 82 S N -2.088 113.664 115.700 0.087 0.000 2.603 82 S HA -0.014 4.455 4.470 -0.001 0.000 0.220 82 S C 1.228 175.980 174.600 0.252 0.000 0.967 82 S CA 0.400 58.680 58.200 0.132 0.000 0.920 82 S CB -0.787 62.467 63.200 0.090 0.000 0.773 82 S HN 0.022 nan 8.310 nan 0.000 0.529 83 D N 1.960 122.492 120.400 0.220 0.000 2.347 83 D HA 0.148 4.787 4.640 -0.001 0.000 0.213 83 D C 0.102 176.597 176.300 0.325 0.000 0.985 83 D CA 0.236 54.413 54.000 0.295 0.000 0.879 83 D CB -0.126 40.798 40.800 0.207 0.000 0.919 83 D HN 0.305 nan 8.370 nan 0.000 0.526 84 S N 0.599 116.449 115.700 0.250 0.000 2.544 84 S HA 0.424 4.893 4.470 -0.001 0.000 0.290 84 S C 0.418 175.142 174.600 0.206 0.000 1.276 84 S CA 0.129 58.462 58.200 0.222 0.000 1.075 84 S CB 0.708 64.007 63.200 0.164 0.000 0.849 84 S HN 0.398 nan 8.310 nan 0.000 0.494 85 A N 3.376 126.278 122.820 0.138 0.000 2.332 85 A HA 0.578 4.897 4.320 -0.001 0.000 0.293 85 A C -0.892 176.640 177.584 -0.087 0.000 1.014 85 A CA -0.965 51.024 52.037 -0.079 0.000 0.566 85 A CB 0.267 18.968 19.000 -0.498 0.000 1.483 85 A HN 0.529 nan 8.150 nan 0.000 0.603 86 T N 1.105 115.524 114.554 -0.224 0.000 2.771 86 T HA 0.620 4.970 4.350 -0.001 0.000 0.281 86 T C -1.482 173.099 174.700 -0.198 0.000 0.982 86 T CA 0.294 62.356 62.100 -0.063 0.000 0.978 86 T CB 0.285 69.149 68.868 -0.007 0.000 0.930 86 T HN 0.371 nan 8.240 nan 0.000 0.447 87 Y N 2.928 123.324 120.300 0.160 0.000 2.342 87 Y HA 0.491 5.040 4.550 -0.001 0.000 0.338 87 Y C -0.409 175.731 175.900 0.401 0.000 0.965 87 Y CA -1.327 56.947 58.100 0.290 0.000 1.159 87 Y CB 0.700 39.333 38.460 0.288 0.000 1.157 87 Y HN 0.358 nan 8.280 nan 0.000 0.486 88 L N 4.040 125.548 121.223 0.476 0.000 2.282 88 L HA 0.364 4.704 4.340 -0.001 0.000 0.288 88 L C -0.006 177.027 176.870 0.272 0.000 1.033 88 L CA -0.617 54.449 54.840 0.376 0.000 0.807 88 L CB 0.993 43.266 42.059 0.358 0.000 1.209 88 L HN 0.727 nan 8.230 nan 0.000 0.423 89 c N 3.668 122.217 118.600 -0.084 0.000 2.452 89 c HA 0.896 5.465 4.570 -0.001 0.000 0.379 89 c C 0.358 174.289 174.090 -0.266 0.000 1.275 89 c CA -0.421 55.567 56.329 -0.568 0.000 2.056 89 c CB -0.319 41.729 42.510 -0.769 0.000 2.506 89 c HN 0.964 nan 8.230 nan 0.000 0.560 90 A N 4.736 127.389 122.820 -0.278 0.000 2.435 90 A HA 0.799 5.119 4.320 -0.001 0.000 0.304 90 A C -1.339 176.155 177.584 -0.150 0.000 1.064 90 A CA -0.427 51.378 52.037 -0.387 0.000 0.727 90 A CB 1.628 20.261 19.000 -0.612 0.000 1.284 90 A HN 0.954 nan 8.150 nan 0.000 0.415 91 V N 2.573 122.337 119.914 -0.249 0.000 2.443 91 V HA 0.255 4.374 4.120 -0.001 0.000 0.293 91 V C -0.326 175.596 176.094 -0.286 0.000 1.021 91 V CA -0.794 61.330 62.300 -0.294 0.000 0.848 91 V CB 1.620 33.290 31.823 -0.255 0.000 0.998 91 V HN 0.908 nan 8.190 nan 0.000 0.424 92 N N 4.496 123.043 118.700 -0.256 0.000 2.400 92 N HA 0.315 5.054 4.740 -0.001 0.000 0.267 92 N C -0.906 174.454 175.510 -0.250 0.000 1.208 92 N CA 0.467 53.413 53.050 -0.174 0.000 0.951 92 N CB 1.044 39.522 38.487 -0.017 0.000 1.227 92 N HN 0.505 nan 8.380 nan 0.000 0.488 93 V N 2.669 122.478 119.914 -0.176 0.000 3.087 93 V HA 0.676 4.795 4.120 -0.001 0.000 0.306 93 V C -0.467 175.577 176.094 -0.083 0.000 1.187 93 V CA -0.044 62.175 62.300 -0.134 0.000 0.999 93 V CB 1.306 33.058 31.823 -0.118 0.000 1.049 93 V HN 0.879 nan 8.190 nan 0.000 0.431 94 A N 3.878 126.662 122.820 -0.061 0.000 2.739 94 A HA 0.109 4.428 4.320 -0.001 0.000 0.296 94 A C 1.700 179.256 177.584 -0.047 0.000 1.488 94 A CA 1.521 53.532 52.037 -0.042 0.000 0.746 94 A CB -1.883 17.099 19.000 -0.029 0.000 1.047 94 A HN 3.011 nan 8.150 nan 0.000 0.477 95 G N -1.321 107.444 108.800 -0.058 0.000 2.305 95 G HA2 -0.068 3.891 3.960 -0.001 0.000 0.287 95 G HA3 -0.068 3.891 3.960 -0.001 0.000 0.287 95 G C 0.047 174.910 174.900 -0.061 0.000 1.036 95 G CA 1.792 46.857 45.100 -0.059 0.000 0.887 95 G HN 2.501 nan 8.290 nan 0.000 0.505 96 K N -2.926 117.430 120.400 -0.074 0.000 2.670 96 K HA 0.693 5.013 4.320 -0.001 0.000 0.289 96 K C -0.981 175.553 176.600 -0.110 0.000 1.045 96 K CA -0.858 55.383 56.287 -0.076 0.000 0.834 96 K CB 0.375 32.846 32.500 -0.048 0.000 1.531 96 K HN 0.207 nan 8.250 nan 0.000 0.376 97 S N 0.626 116.257 115.700 -0.115 0.000 2.498 97 S HA 0.430 4.900 4.470 -0.001 0.000 0.317 97 S C -1.128 173.370 174.600 -0.170 0.000 1.090 97 S CA -0.622 57.443 58.200 -0.225 0.000 1.089 97 S CB 1.579 64.562 63.200 -0.361 0.000 0.997 97 S HN 0.461 nan 8.310 nan 0.000 0.470 98 T N 3.855 118.277 114.554 -0.219 0.000 2.795 98 T HA 0.583 4.933 4.350 -0.001 0.000 0.282 98 T C -0.641 173.933 174.700 -0.210 0.000 0.980 98 T CA -0.212 61.836 62.100 -0.086 0.000 1.012 98 T CB 0.212 69.054 68.868 -0.043 0.000 0.936 98 T HN 0.322 nan 8.240 nan 0.000 0.457 99 F N 0.863 120.783 119.950 -0.049 0.000 2.483 99 F HA 0.673 5.200 4.527 -0.001 0.000 0.329 99 F C 1.082 176.870 175.800 -0.020 0.000 1.064 99 F CA -0.734 57.239 58.000 -0.045 0.000 0.986 99 F CB 1.255 40.209 39.000 -0.076 0.000 1.218 99 F HN 0.664 nan 8.300 nan 0.000 0.484 100 G N -0.097 108.808 108.800 0.174 0.000 2.502 100 G HA2 0.255 4.215 3.960 -0.001 0.000 0.305 100 G HA3 0.255 4.215 3.960 -0.001 0.000 0.305 100 G C -0.319 174.661 174.900 0.133 0.000 1.190 100 G CA -0.606 44.565 45.100 0.117 0.000 0.933 100 G HN 0.588 nan 8.290 nan 0.000 0.503 101 D N -0.204 120.256 120.400 0.100 0.000 2.371 101 D HA 0.278 4.918 4.640 -0.001 0.000 0.234 101 D C 1.561 177.919 176.300 0.096 0.000 1.049 101 D CA 1.235 55.284 54.000 0.082 0.000 0.907 101 D CB -0.296 40.543 40.800 0.066 0.000 0.891 101 D HN 0.926 nan 8.370 nan 0.000 0.531 102 G N -0.120 108.759 108.800 0.132 0.000 2.814 102 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.677 102 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.677 102 G C -0.288 174.720 174.900 0.180 0.000 1.429 102 G CA -0.281 44.921 45.100 0.170 0.000 0.868 102 G HN 0.294 nan 8.290 nan 0.000 0.553 103 T N 0.162 114.860 114.554 0.240 0.000 2.949 103 T HA 0.621 4.971 4.350 -0.001 0.000 0.300 103 T C 0.352 175.197 174.700 0.242 0.000 0.988 103 T CA 0.560 62.794 62.100 0.223 0.000 0.993 103 T CB 0.849 69.862 68.868 0.242 0.000 0.984 103 T HN 1.038 nan 8.240 nan 0.000 0.442 104 T N 5.459 120.117 114.554 0.174 0.000 2.870 104 T HA 0.436 4.785 4.350 -0.001 0.000 0.300 104 T C -0.243 174.564 174.700 0.178 0.000 0.989 104 T CA -0.141 62.058 62.100 0.165 0.000 1.139 104 T CB 0.367 69.304 68.868 0.114 0.000 0.920 104 T HN 0.538 nan 8.240 nan 0.000 0.537 105 L N 3.583 124.941 121.223 0.225 0.000 2.346 105 L HA 0.676 5.016 4.340 -0.001 0.000 0.274 105 L C -0.449 176.516 176.870 0.158 0.000 1.007 105 L CA -0.052 54.905 54.840 0.195 0.000 0.818 105 L CB 2.289 44.525 42.059 0.294 0.000 1.284 105 L HN 0.593 nan 8.230 nan 0.000 0.424 106 T N 4.020 118.637 114.554 0.106 0.000 3.066 106 T HA 0.354 4.703 4.350 -0.001 0.000 0.318 106 T C -0.975 173.763 174.700 0.064 0.000 0.979 106 T CA -0.317 61.837 62.100 0.090 0.000 1.025 106 T CB 1.105 70.020 68.868 0.078 0.000 1.002 106 T HN 0.300 nan 8.240 nan 0.000 0.453 107 V N 5.157 125.109 119.914 0.064 0.000 2.299 107 V HA 0.201 4.320 4.120 -0.001 0.000 0.255 107 V C 0.730 176.840 176.094 0.026 0.000 1.100 107 V CA -0.647 61.675 62.300 0.036 0.000 0.938 107 V CB -0.223 31.621 31.823 0.035 0.000 1.139 107 V HN 0.672 nan 8.190 nan 0.000 0.490 108 K N 6.493 126.906 120.400 0.022 0.000 2.484 108 K HA 0.144 4.463 4.320 -0.001 0.000 0.280 108 K C -2.143 174.453 176.600 -0.007 0.000 1.013 108 K CA -1.018 55.278 56.287 0.015 0.000 1.029 108 K CB 0.449 32.962 32.500 0.023 0.000 0.902 108 K HN 0.369 nan 8.250 nan 0.000 0.481 109 P HA -0.008 nan 4.420 nan 0.000 0.312 109 P C -1.043 176.223 177.300 -0.057 0.000 1.307 109 P CA -0.407 62.662 63.100 -0.051 0.000 0.738 109 P CB 0.429 32.077 31.700 -0.086 0.000 1.422 110 N N -0.652 117.999 118.700 -0.082 0.000 2.549 110 N HA 0.254 4.993 4.740 -0.001 0.000 0.281 110 N C -1.095 174.346 175.510 -0.114 0.000 1.084 110 N CA -0.450 52.554 53.050 -0.076 0.000 0.862 110 N CB 0.434 38.887 38.487 -0.057 0.000 1.333 110 N HN 0.046 nan 8.380 nan 0.000 0.523 111 I N 4.522 125.022 120.570 -0.117 0.000 2.329 111 I HA -0.016 4.154 4.170 -0.001 0.000 0.295 111 I C 1.846 177.907 176.117 -0.093 0.000 1.109 111 I CA 0.134 61.341 61.300 -0.155 0.000 1.297 111 I CB 0.369 38.277 38.000 -0.153 0.000 1.433 111 I HN 0.791 nan 8.210 nan 0.000 0.509 112 Q N 6.765 126.508 119.800 -0.095 0.000 2.096 112 Q HA -0.196 4.143 4.340 -0.001 0.000 0.208 112 Q C 0.006 175.997 176.000 -0.015 0.000 0.993 112 Q CA 1.736 57.513 55.803 -0.044 0.000 0.862 112 Q CB -0.166 28.552 28.738 -0.033 0.000 0.915 112 Q HN 0.816 nan 8.270 nan 0.000 0.416 113 N N -0.020 118.677 118.700 -0.005 0.000 2.685 113 N HA 0.341 5.081 4.740 -0.001 0.000 0.252 113 N C -2.882 172.656 175.510 0.048 0.000 1.261 113 N CA -1.408 51.660 53.050 0.029 0.000 0.768 113 N CB 1.566 40.082 38.487 0.049 0.000 1.304 113 N HN -0.097 nan 8.380 nan 0.000 0.536 114 P HA -0.088 nan 4.420 nan 0.000 0.285 114 P C -0.045 177.310 177.300 0.091 0.000 1.587 114 P CA 0.738 63.866 63.100 0.047 0.000 1.225 114 P CB 0.249 31.987 31.700 0.063 0.000 1.162 115 D N -4.770 115.693 120.400 0.105 0.000 4.428 115 D HA 0.006 4.646 4.640 -0.001 0.000 0.100 115 D C -2.739 173.646 176.300 0.142 0.000 0.471 115 D CA -0.458 53.615 54.000 0.121 0.000 0.691 115 D CB -1.725 39.157 40.800 0.137 0.000 1.605 115 D HN 0.014 nan 8.370 nan 0.000 0.257 116 P HA 0.340 nan 4.420 nan 0.000 0.257 116 P C -0.846 176.577 177.300 0.206 0.000 1.153 116 P CA 0.670 63.921 63.100 0.251 0.000 0.762 116 P CB 0.584 32.470 31.700 0.310 0.000 0.743 117 A N 3.140 126.085 122.820 0.208 0.000 2.566 117 A HA 0.535 4.854 4.320 -0.001 0.000 0.297 117 A C -1.247 176.315 177.584 -0.036 0.000 1.059 117 A CA -0.496 51.509 52.037 -0.053 0.000 0.691 117 A CB 1.425 20.260 19.000 -0.275 0.000 1.282 117 A HN 0.215 nan 8.150 nan 0.000 0.401 118 V N 3.440 123.244 119.914 -0.183 0.000 2.284 118 V HA 0.371 4.491 4.120 -0.001 0.000 0.274 118 V C -0.964 175.024 176.094 -0.175 0.000 1.023 118 V CA -0.282 62.007 62.300 -0.018 0.000 0.808 118 V CB -0.375 31.451 31.823 0.005 0.000 1.035 118 V HN 0.752 nan 8.190 nan 0.000 0.445 119 Y N 2.477 122.862 120.300 0.142 0.000 2.392 119 Y HA 0.617 5.167 4.550 -0.001 0.000 0.323 119 Y C 0.621 176.586 175.900 0.109 0.000 1.291 119 Y CA -0.872 57.289 58.100 0.102 0.000 1.345 119 Y CB 0.905 39.418 38.460 0.089 0.000 1.320 119 Y HN 0.642 nan 8.280 nan 0.000 0.518 120 Q N 0.628 120.585 119.800 0.263 0.000 2.337 120 Q HA 0.661 5.000 4.340 -0.001 0.000 0.270 120 Q C -2.181 173.926 176.000 0.179 0.000 1.043 120 Q CA -0.984 54.944 55.803 0.208 0.000 0.794 120 Q CB 1.658 30.494 28.738 0.162 0.000 1.281 120 Q HN 0.495 nan 8.270 nan 0.000 0.446 121 L N 2.273 123.595 121.223 0.164 0.000 2.309 121 L HA 0.553 4.892 4.340 -0.001 0.000 0.282 121 L C -0.115 176.812 176.870 0.096 0.000 1.036 121 L CA -0.480 54.427 54.840 0.111 0.000 0.806 121 L CB 1.374 43.488 42.059 0.092 0.000 1.220 121 L HN 0.668 nan 8.230 nan 0.000 0.429 122 R N 1.350 121.891 120.500 0.068 0.000 2.404 122 R HA 0.219 4.558 4.340 -0.001 0.000 0.291 122 R C -0.452 175.868 176.300 0.033 0.000 1.025 122 R CA -0.418 55.715 56.100 0.056 0.000 0.991 122 R CB 0.509 30.836 30.300 0.046 0.000 1.053 122 R HN 0.559 nan 8.270 nan 0.000 0.479 123 D N 2.614 123.030 120.400 0.026 0.000 2.357 123 D HA -0.063 4.576 4.640 -0.001 0.000 0.265 123 D C -0.564 175.737 176.300 0.002 0.000 1.334 123 D CA 0.273 54.276 54.000 0.004 0.000 0.984 123 D CB 0.203 41.001 40.800 -0.004 0.000 1.077 123 D HN 0.530 nan 8.370 nan 0.000 0.514 124 S N 3.771 119.470 115.700 -0.002 0.000 3.106 124 S HA -0.019 4.451 4.470 -0.001 0.000 0.304 124 S C 0.535 175.131 174.600 -0.007 0.000 1.118 124 S CA -0.284 57.914 58.200 -0.003 0.000 1.403 124 S CB -0.248 62.947 63.200 -0.007 0.000 1.555 124 S HN 0.616 nan 8.310 nan 0.000 0.584 125 K N 0.417 120.815 120.400 -0.004 0.000 1.869 125 K HA -0.026 4.293 4.320 -0.001 0.000 0.119 125 K C -0.888 175.709 176.600 -0.005 0.000 1.265 125 K CA 0.651 56.934 56.287 -0.006 0.000 0.342 125 K CB -1.285 31.208 32.500 -0.012 0.000 3.138 125 K HN 0.878 nan 8.250 nan 0.000 0.648 126 S N -0.161 115.540 115.700 0.001 0.000 3.028 126 S HA 0.088 4.558 4.470 -0.001 0.000 0.242 126 S C -1.700 172.907 174.600 0.013 0.000 0.628 126 S CA -0.190 58.013 58.200 0.005 0.000 0.803 126 S CB 0.530 63.729 63.200 -0.001 0.000 1.006 126 S HN 0.200 nan 8.310 nan 0.000 0.611 127 S N 3.119 118.829 115.700 0.018 0.000 2.454 127 S HA 0.776 5.245 4.470 -0.001 0.000 0.306 127 S C 0.268 174.887 174.600 0.033 0.000 1.100 127 S CA 0.128 58.345 58.200 0.028 0.000 1.087 127 S CB 1.641 64.857 63.200 0.027 0.000 1.019 127 S HN 0.910 nan 8.310 nan 0.000 0.480 128 D N 1.167 121.594 120.400 0.045 0.000 1.648 128 D HA -0.143 4.496 4.640 -0.001 0.000 0.262 128 D C -0.913 175.424 176.300 0.061 0.000 0.527 128 D CA 0.395 54.426 54.000 0.053 0.000 1.187 128 D CB -0.691 40.133 40.800 0.040 0.000 1.442 128 D HN 0.376 nan 8.370 nan 0.000 0.801 129 K N 1.779 122.204 120.400 0.042 0.000 2.262 129 K HA 0.459 4.779 4.320 -0.001 0.000 0.288 129 K C 0.105 176.732 176.600 0.045 0.000 1.090 129 K CA 0.110 56.417 56.287 0.033 0.000 0.918 129 K CB 0.675 33.177 32.500 0.002 0.000 1.139 129 K HN 0.406 nan 8.250 nan 0.000 0.462 130 S N 0.334 116.087 115.700 0.087 0.000 2.667 130 S HA 0.713 5.182 4.470 -0.001 0.000 0.292 130 S C -0.327 174.385 174.600 0.187 0.000 1.126 130 S CA -0.850 57.424 58.200 0.124 0.000 0.881 130 S CB 1.819 65.111 63.200 0.154 0.000 1.132 130 S HN 0.083 nan 8.310 nan 0.000 0.492 131 V N 0.009 120.055 119.914 0.220 0.000 2.914 131 V HA 0.525 4.644 4.120 -0.001 0.000 0.314 131 V C -0.573 175.737 176.094 0.361 0.000 1.084 131 V CA -0.785 61.706 62.300 0.319 0.000 0.963 131 V CB 1.830 33.804 31.823 0.251 0.000 1.025 131 V HN 1.184 nan 8.190 nan 0.000 0.432 132 c N 3.995 122.870 118.600 0.458 0.000 2.319 132 c HA 0.674 5.243 4.570 -0.001 0.000 0.335 132 c C -0.189 174.093 174.090 0.321 0.000 1.274 132 c CA -0.466 56.073 56.329 0.350 0.000 1.806 132 c CB 0.530 43.225 42.510 0.308 0.000 2.329 132 c HN 0.654 nan 8.230 nan 0.000 0.524 133 L N 4.730 126.134 121.223 0.302 0.000 2.319 133 L HA 0.627 4.967 4.340 -0.001 0.000 0.281 133 L C -0.985 176.122 176.870 0.395 0.000 1.005 133 L CA -0.382 54.654 54.840 0.327 0.000 0.828 133 L CB 0.636 42.870 42.059 0.291 0.000 1.227 133 L HN 0.610 nan 8.230 nan 0.000 0.415 134 F N 5.228 125.307 119.950 0.215 0.000 2.347 134 F HA 0.707 5.234 4.527 -0.001 0.000 0.366 134 F C -0.177 175.852 175.800 0.382 0.000 1.107 134 F CA -0.060 58.069 58.000 0.215 0.000 1.058 134 F CB 0.999 40.057 39.000 0.096 0.000 1.236 134 F HN 0.653 nan 8.300 nan 0.000 0.456 135 T N 2.713 117.297 114.554 0.050 0.000 2.716 135 T HA 0.375 4.725 4.350 -0.001 0.000 0.286 135 T C -0.747 173.880 174.700 -0.122 0.000 1.052 135 T CA -0.161 61.899 62.100 -0.066 0.000 1.024 135 T CB 1.065 69.975 68.868 0.069 0.000 1.349 135 T HN 0.493 nan 8.240 nan 0.000 0.525 136 D N -0.140 120.129 120.400 -0.217 0.000 2.882 136 D HA -0.141 4.499 4.640 -0.001 0.000 0.229 136 D C -0.148 176.065 176.300 -0.145 0.000 1.167 136 D CA 1.462 55.396 54.000 -0.111 0.000 0.759 136 D CB -2.060 38.819 40.800 0.132 0.000 1.088 136 D HN 0.501 nan 8.370 nan 0.000 0.425 137 F N -0.894 118.923 119.950 -0.221 0.000 2.370 137 F HA 0.533 5.059 4.527 -0.001 0.000 0.324 137 F C 0.982 176.727 175.800 -0.091 0.000 1.116 137 F CA -1.527 56.368 58.000 -0.174 0.000 1.123 137 F CB 0.612 39.404 39.000 -0.346 0.000 1.238 137 F HN -0.249 nan 8.300 nan 0.000 0.536 138 D N 0.851 121.384 120.400 0.222 0.000 2.478 138 D HA -0.074 4.565 4.640 -0.001 0.000 0.234 138 D C 1.260 177.658 176.300 0.163 0.000 1.154 138 D CA 0.395 54.471 54.000 0.126 0.000 0.874 138 D CB 1.463 42.340 40.800 0.127 0.000 1.198 138 D HN 0.667 nan 8.370 nan 0.000 0.455 139 S N 1.093 116.821 115.700 0.046 0.000 2.500 139 S HA -0.168 4.301 4.470 -0.001 0.000 0.239 139 S C 0.610 175.278 174.600 0.113 0.000 0.989 139 S CA 0.740 58.969 58.200 0.048 0.000 0.951 139 S CB -0.249 62.945 63.200 -0.011 0.000 0.759 139 S HN 0.593 nan 8.310 nan 0.000 0.523 140 Q N 0.418 120.290 119.800 0.121 0.000 2.257 140 Q HA 0.598 4.937 4.340 -0.001 0.000 0.255 140 Q C -1.157 174.926 176.000 0.139 0.000 0.920 140 Q CA -0.401 55.465 55.803 0.106 0.000 0.927 140 Q CB 1.256 30.037 28.738 0.073 0.000 1.229 140 Q HN 0.070 nan 8.270 nan 0.000 0.433 141 T N 2.597 117.213 114.554 0.103 0.000 3.332 141 T HA 0.013 4.363 4.350 -0.001 0.000 0.365 141 T C -1.572 173.138 174.700 0.017 0.000 0.876 141 T CA -0.863 61.268 62.100 0.050 0.000 1.017 141 T CB -0.371 68.523 68.868 0.044 0.000 1.387 141 T HN 0.802 nan 8.240 nan 0.000 0.433 142 N N 1.503 120.201 118.700 -0.003 0.000 2.473 142 N HA 0.542 5.281 4.740 -0.001 0.000 0.291 142 N C -0.071 175.404 175.510 -0.059 0.000 1.083 142 N CA -0.609 52.440 53.050 -0.002 0.000 0.951 142 N CB 1.475 39.975 38.487 0.021 0.000 1.164 142 N HN 0.430 nan 8.380 nan 0.000 0.480 143 V N 1.804 121.687 119.914 -0.052 0.000 2.372 143 V HA 0.126 4.245 4.120 -0.001 0.000 0.261 143 V C 0.639 176.683 176.094 -0.083 0.000 1.055 143 V CA -0.624 61.623 62.300 -0.089 0.000 0.930 143 V CB -0.280 31.528 31.823 -0.024 0.000 1.031 143 V HN 0.764 nan 8.190 nan 0.000 0.479 144 S N 4.991 120.603 115.700 -0.146 0.000 2.585 144 S HA 0.340 4.809 4.470 -0.001 0.000 0.273 144 S C 0.103 174.636 174.600 -0.111 0.000 1.339 144 S CA -0.817 57.327 58.200 -0.093 0.000 1.028 144 S CB 0.743 63.918 63.200 -0.042 0.000 0.906 144 S HN 0.823 nan 8.310 nan 0.000 0.528 145 Q N 1.286 121.076 119.800 -0.016 0.000 2.631 145 Q HA 0.437 4.777 4.340 -0.001 0.000 0.210 145 Q C 0.084 176.088 176.000 0.006 0.000 1.094 145 Q CA -0.665 55.132 55.803 -0.011 0.000 1.055 145 Q CB 0.217 28.967 28.738 0.020 0.000 1.261 145 Q HN 0.624 nan 8.270 nan 0.000 0.615 146 S N -0.684 115.009 115.700 -0.012 0.000 2.664 146 S HA 0.466 4.935 4.470 -0.001 0.000 0.304 146 S C -0.858 173.755 174.600 0.022 0.000 1.099 146 S CA -0.822 57.386 58.200 0.013 0.000 1.003 146 S CB 1.409 64.557 63.200 -0.087 0.000 1.092 146 S HN 0.550 nan 8.310 nan 0.000 0.525 147 K N 0.528 120.952 120.400 0.039 0.000 2.303 147 K HA 0.320 4.639 4.320 -0.001 0.000 0.233 147 K C -0.739 175.833 176.600 -0.047 0.000 1.046 147 K CA -0.282 56.005 56.287 -0.001 0.000 0.895 147 K CB 0.518 33.022 32.500 0.007 0.000 1.220 147 K HN 0.760 nan 8.250 nan 0.000 0.470 148 D N 0.633 121.003 120.400 -0.050 0.000 2.733 148 D HA -0.140 4.499 4.640 -0.001 0.000 0.232 148 D C -0.374 175.847 176.300 -0.132 0.000 1.161 148 D CA 0.945 54.904 54.000 -0.068 0.000 0.653 148 D CB -1.256 39.514 40.800 -0.050 0.000 1.052 148 D HN 0.477 nan 8.370 nan 0.000 0.424 149 S N -0.165 115.445 115.700 -0.151 0.000 2.916 149 S HA -0.242 4.227 4.470 -0.001 0.000 0.253 149 S C 1.343 175.677 174.600 -0.443 0.000 0.892 149 S CA 0.865 58.898 58.200 -0.277 0.000 1.109 149 S CB -0.134 62.968 63.200 -0.162 0.000 0.761 149 S HN 0.379 nan 8.310 nan 0.000 0.486 150 D N 0.379 120.579 120.400 -0.333 0.000 2.323 150 D HA 0.042 4.682 4.640 -0.001 0.000 0.209 150 D C 0.450 176.447 176.300 -0.505 0.000 0.973 150 D CA 0.250 54.067 54.000 -0.305 0.000 0.874 150 D CB 0.313 41.033 40.800 -0.133 0.000 0.930 150 D HN 0.312 nan 8.370 nan 0.000 0.521 151 V N 0.364 119.932 119.914 -0.575 0.000 2.581 151 V HA 0.466 4.585 4.120 -0.001 0.000 0.303 151 V C -1.583 173.980 176.094 -0.886 0.000 1.041 151 V CA -0.759 61.186 62.300 -0.591 0.000 0.907 151 V CB 1.349 33.035 31.823 -0.228 0.000 0.994 151 V HN -0.059 nan 8.190 nan 0.000 0.442 152 Y N 6.367 126.264 120.300 -0.672 0.000 2.364 152 Y HA 0.671 5.220 4.550 -0.001 0.000 0.340 152 Y C 0.048 175.349 175.900 -0.998 0.000 0.975 152 Y CA -0.676 56.864 58.100 -0.933 0.000 1.089 152 Y CB 1.854 39.457 38.460 -1.428 0.000 1.192 152 Y HN 0.659 nan 8.280 nan 0.000 0.454 153 I N 3.712 124.021 120.570 -0.436 0.000 2.499 153 I HA 0.493 4.663 4.170 -0.001 0.000 0.288 153 I C -0.507 175.537 176.117 -0.123 0.000 1.048 153 I CA -0.506 60.641 61.300 -0.256 0.000 1.062 153 I CB 1.635 39.545 38.000 -0.149 0.000 1.238 153 I HN 0.763 nan 8.210 nan 0.000 0.426 154 T N 1.919 116.469 114.554 -0.006 0.000 2.918 154 T HA 0.322 4.672 4.350 -0.001 0.000 0.283 154 T C -0.131 174.623 174.700 0.089 0.000 1.001 154 T CA -0.636 61.515 62.100 0.085 0.000 1.041 154 T CB 1.559 70.544 68.868 0.196 0.000 1.028 154 T HN 0.572 nan 8.240 nan 0.000 0.511 155 D N 0.516 120.971 120.400 0.091 0.000 2.344 155 D HA 0.149 4.788 4.640 -0.001 0.000 0.244 155 D C 0.268 176.649 176.300 0.136 0.000 1.134 155 D CA -0.589 53.467 54.000 0.094 0.000 0.930 155 D CB 0.733 41.582 40.800 0.082 0.000 1.175 155 D HN 0.728 nan 8.370 nan 0.000 0.437 156 K N 0.415 120.916 120.400 0.168 0.000 2.485 156 K HA 0.145 4.464 4.320 -0.001 0.000 0.277 156 K C -0.658 176.034 176.600 0.154 0.000 0.990 156 K CA -0.478 55.957 56.287 0.247 0.000 0.994 156 K CB 0.383 33.126 32.500 0.404 0.000 0.906 156 K HN 0.250 nan 8.250 nan 0.000 0.488 157 C N 3.882 123.252 119.300 0.117 0.000 2.383 157 C HA 0.291 4.751 4.460 -0.001 0.000 0.330 157 C C -0.563 174.428 174.990 0.002 0.000 1.168 157 C CA -0.670 58.385 59.018 0.062 0.000 1.374 157 C CB 0.367 28.150 27.740 0.071 0.000 2.014 157 C HN 0.683 nan 8.230 nan 0.000 0.439 158 V N 7.804 127.710 119.914 -0.014 0.000 2.415 158 V HA 0.197 4.316 4.120 -0.001 0.000 0.267 158 V C 0.293 176.363 176.094 -0.041 0.000 1.042 158 V CA -0.121 62.143 62.300 -0.060 0.000 1.000 158 V CB 0.357 32.148 31.823 -0.054 0.000 1.015 158 V HN 0.747 nan 8.190 nan 0.000 0.478 159 L N 2.827 124.020 121.223 -0.050 0.000 2.312 159 L HA 0.596 4.935 4.340 -0.001 0.000 0.281 159 L C 0.182 177.038 176.870 -0.023 0.000 1.070 159 L CA -0.503 54.324 54.840 -0.022 0.000 0.805 159 L CB -0.071 41.986 42.059 -0.003 0.000 1.174 159 L HN 0.325 nan 8.230 nan 0.000 0.434 160 D N 5.245 125.637 120.400 -0.013 0.000 2.641 160 D HA 0.025 4.664 4.640 -0.001 0.000 0.241 160 D C 1.394 177.697 176.300 0.005 0.000 1.182 160 D CA 0.410 54.403 54.000 -0.012 0.000 1.329 160 D CB -0.006 40.788 40.800 -0.011 0.000 1.139 160 D HN 0.718 nan 8.370 nan 0.000 0.492 161 M N 0.600 120.200 119.600 -0.000 0.000 3.085 161 M HA -0.404 4.075 4.480 -0.001 0.000 0.272 161 M C 1.059 177.404 176.300 0.075 0.000 0.825 161 M CA 1.980 57.311 55.300 0.051 0.000 0.945 161 M CB -1.368 31.233 32.600 0.001 0.000 1.513 161 M HN 0.548 nan 8.290 nan 0.000 0.507 162 R N -2.825 117.699 120.500 0.042 0.000 4.136 162 R HA -0.056 4.283 4.340 -0.001 0.000 0.188 162 R C 0.582 176.900 176.300 0.029 0.000 0.676 162 R CA 0.454 56.573 56.100 0.032 0.000 0.620 162 R CB -1.520 28.802 30.300 0.036 0.000 1.396 162 R HN 0.394 nan 8.270 nan 0.000 0.387 163 S N -0.271 115.441 115.700 0.020 0.000 2.414 163 S HA 0.075 4.545 4.470 -0.001 0.000 0.227 163 S C 1.659 176.273 174.600 0.023 0.000 1.022 163 S CA 1.483 59.693 58.200 0.016 0.000 0.958 163 S CB -0.259 62.945 63.200 0.008 0.000 0.797 163 S HN 0.397 nan 8.310 nan 0.000 0.493 164 M N 1.900 121.516 119.600 0.027 0.000 2.776 164 M HA 0.032 4.512 4.480 -0.001 0.000 0.233 164 M C 0.159 176.499 176.300 0.067 0.000 1.078 164 M CA 0.384 55.701 55.300 0.028 0.000 1.058 164 M CB -0.726 31.879 32.600 0.007 0.000 1.611 164 M HN 0.187 nan 8.290 nan 0.000 0.541 165 D N 1.660 122.102 120.400 0.071 0.000 3.514 165 D HA -0.267 4.372 4.640 -0.001 0.000 0.213 165 D C -1.307 175.105 176.300 0.186 0.000 1.118 165 D CA 1.146 55.197 54.000 0.085 0.000 1.071 165 D CB -0.489 40.344 40.800 0.056 0.000 0.781 165 D HN 0.364 nan 8.370 nan 0.000 0.384 166 F N 2.239 122.171 119.950 -0.029 0.000 2.684 166 F HA 0.269 4.795 4.527 -0.001 0.000 0.329 166 F C -1.445 174.328 175.800 -0.046 0.000 1.094 166 F CA -0.793 57.186 58.000 -0.036 0.000 1.116 166 F CB 0.744 39.723 39.000 -0.036 0.000 1.366 166 F HN 0.037 nan 8.300 nan 0.000 0.567 167 K N 4.569 124.581 120.400 -0.648 0.000 2.235 167 K HA 0.765 5.084 4.320 -0.001 0.000 0.266 167 K C -1.017 175.169 176.600 -0.689 0.000 0.980 167 K CA -0.875 55.135 56.287 -0.461 0.000 0.849 167 K CB 2.092 34.415 32.500 -0.294 0.000 1.098 167 K HN 0.487 nan 8.250 nan 0.000 0.445 168 S N 1.887 117.370 115.700 -0.361 0.000 2.526 168 S HA 0.401 4.870 4.470 -0.001 0.000 0.293 168 S C -0.695 173.723 174.600 -0.303 0.000 1.092 168 S CA -1.036 56.983 58.200 -0.302 0.000 0.980 168 S CB 1.189 64.402 63.200 0.021 0.000 1.048 168 S HN 0.474 nan 8.310 nan 0.000 0.483 169 N N 1.187 119.572 118.700 -0.526 0.000 2.492 169 N HA 0.683 5.422 4.740 -0.001 0.000 0.289 169 N C -0.881 174.237 175.510 -0.652 0.000 1.133 169 N CA -0.286 52.357 53.050 -0.679 0.000 0.961 169 N CB 1.628 39.360 38.487 -1.258 0.000 1.186 169 N HN 0.529 nan 8.380 nan 0.000 0.493 170 S N -0.357 115.197 115.700 -0.242 0.000 2.537 170 S HA 0.785 5.254 4.470 -0.001 0.000 0.271 170 S C -1.311 173.434 174.600 0.242 0.000 1.148 170 S CA -0.818 57.404 58.200 0.035 0.000 0.868 170 S CB 1.963 65.178 63.200 0.025 0.000 1.115 170 S HN 0.724 nan 8.310 nan 0.000 0.461 171 A N 1.445 124.455 122.820 0.317 0.000 2.475 171 A HA 0.911 5.230 4.320 -0.001 0.000 0.301 171 A C -1.364 176.393 177.584 0.289 0.000 1.059 171 A CA -0.707 51.508 52.037 0.296 0.000 0.710 171 A CB 1.381 20.573 19.000 0.320 0.000 1.288 171 A HN 0.658 nan 8.150 nan 0.000 0.408 172 V N 0.376 120.453 119.914 0.272 0.000 2.680 172 V HA 0.862 4.981 4.120 -0.001 0.000 0.309 172 V C 0.179 176.458 176.094 0.309 0.000 1.052 172 V CA -0.068 62.431 62.300 0.332 0.000 0.908 172 V CB 1.662 33.721 31.823 0.394 0.000 1.001 172 V HN 1.583 nan 8.190 nan 0.000 0.431 173 A N 3.798 126.829 122.820 0.352 0.000 2.486 173 A HA 1.012 5.332 4.320 -0.001 0.000 0.300 173 A C -1.506 176.316 177.584 0.397 0.000 1.048 173 A CA -0.568 51.594 52.037 0.209 0.000 0.696 173 A CB 1.649 20.766 19.000 0.195 0.000 1.278 173 A HN 1.462 nan 8.150 nan 0.000 0.405 174 W N 0.243 121.576 121.300 0.056 0.000 2.959 174 W HA 0.821 5.480 4.660 -0.001 0.000 0.358 174 W C -0.788 175.498 176.519 -0.388 0.000 1.228 174 W CA -0.349 56.860 57.345 -0.227 0.000 1.183 174 W CB 0.775 30.202 29.460 -0.056 0.000 1.467 174 W HN 1.441 nan 8.180 nan 0.000 0.578 175 S N 0.154 115.701 115.700 -0.255 0.000 2.678 175 S HA 0.229 4.698 4.470 -0.001 0.000 0.290 175 S C -1.781 172.748 174.600 -0.119 0.000 1.047 175 S CA -0.721 57.374 58.200 -0.176 0.000 0.851 175 S CB 0.040 62.973 63.200 -0.446 0.000 1.058 175 S HN 0.896 nan 8.310 nan 0.000 0.451 176 N N 2.875 121.601 118.700 0.043 0.000 3.105 176 N HA 0.457 5.197 4.740 -0.001 0.000 0.256 176 N C -0.747 174.783 175.510 0.033 0.000 1.174 176 N CA -0.757 52.319 53.050 0.043 0.000 1.030 176 N CB 0.418 38.953 38.487 0.080 0.000 1.305 176 N HN 0.358 nan 8.380 nan 0.000 0.509 177 K N 0.370 120.787 120.400 0.029 0.000 2.536 177 K HA 0.285 4.604 4.320 -0.001 0.000 0.269 177 K C -0.989 175.664 176.600 0.089 0.000 0.965 177 K CA -0.954 55.366 56.287 0.055 0.000 0.860 177 K CB 2.141 34.673 32.500 0.052 0.000 1.423 177 K HN 0.110 nan 8.250 nan 0.000 0.438 178 S N 2.668 118.413 115.700 0.075 0.000 2.681 178 S HA 0.111 4.580 4.470 -0.001 0.000 0.313 178 S C -0.225 174.426 174.600 0.085 0.000 1.137 178 S CA -0.063 58.184 58.200 0.077 0.000 1.045 178 S CB -0.311 62.921 63.200 0.054 0.000 1.208 178 S HN 0.830 nan 8.310 nan 0.000 0.523 179 D N 1.876 122.347 120.400 0.117 0.000 1.696 179 D HA -0.139 4.501 4.640 -0.001 0.000 0.209 179 D C 0.241 176.630 176.300 0.149 0.000 1.312 179 D CA -0.553 53.509 54.000 0.104 0.000 0.485 179 D CB -1.208 39.643 40.800 0.085 0.000 3.288 179 D HN 0.394 nan 8.370 nan 0.000 0.198 180 F N 2.768 122.731 119.950 0.022 0.000 2.321 180 F HA 0.183 4.710 4.527 -0.001 0.000 0.355 180 F C 0.865 176.686 175.800 0.035 0.000 0.888 180 F CA 2.182 60.198 58.000 0.026 0.000 1.127 180 F CB 0.421 39.442 39.000 0.036 0.000 0.867 180 F HN 0.679 nan 8.300 nan 0.000 0.589 181 A N 3.544 126.011 122.820 -0.588 0.000 2.378 181 A HA 0.395 4.715 4.320 -0.001 0.000 0.213 181 A C -0.090 177.246 177.584 -0.413 0.000 1.712 181 A CA 0.215 52.068 52.037 -0.307 0.000 1.308 181 A CB -0.764 18.184 19.000 -0.087 0.000 1.006 181 A HN 1.499 nan 8.150 nan 0.000 0.466 182 c N -1.081 117.061 118.600 -0.763 0.000 2.921 182 c HA 0.369 4.938 4.570 -0.001 0.000 0.308 182 c C 0.776 174.692 174.090 -0.289 0.000 0.800 182 c CA 0.362 56.433 56.329 -0.431 0.000 2.802 182 c CB -2.102 40.295 42.510 -0.187 0.000 1.532 182 c HN 2.417 nan 8.230 nan 0.000 0.438 183 A N 2.211 124.864 122.820 -0.278 0.000 2.115 183 A HA 0.247 4.567 4.320 -0.001 0.000 0.228 183 A C 0.175 177.671 177.584 -0.146 0.000 2.885 183 A CA 0.445 52.372 52.037 -0.183 0.000 1.924 183 A CB -1.123 17.789 19.000 -0.146 0.000 0.211 183 A HN 1.386 nan 8.150 nan 0.000 0.811 184 N N -0.531 118.077 118.700 -0.153 0.000 3.233 184 N HA 0.304 5.043 4.740 -0.001 0.000 0.244 184 N C 1.652 177.127 175.510 -0.058 0.000 1.007 184 N CA 0.360 53.382 53.050 -0.047 0.000 1.103 184 N CB -0.293 38.175 38.487 -0.031 0.000 1.573 184 N HN 1.058 nan 8.380 nan 0.000 0.694 185 A N 1.612 124.302 122.820 -0.216 0.000 2.402 185 A HA -0.156 4.164 4.320 -0.001 0.000 0.210 185 A C 0.169 177.326 177.584 -0.711 0.000 1.334 185 A CA 0.875 52.621 52.037 -0.485 0.000 0.734 185 A CB -2.494 16.262 19.000 -0.407 0.000 0.795 185 A HN 0.624 nan 8.150 nan 0.000 0.544 186 F N -2.259 117.589 119.950 -0.169 0.000 1.934 186 F HA 0.000 4.527 4.527 -0.001 0.000 0.474 186 F C 0.005 175.700 175.800 -0.176 0.000 0.816 186 F CA 0.538 58.445 58.000 -0.156 0.000 0.999 186 F CB -1.095 37.840 39.000 -0.108 0.000 0.776 186 F HN 0.536 nan 8.300 nan 0.000 0.504 187 N N 3.167 121.803 118.700 -0.108 0.000 8.043 187 N HA 0.075 4.814 4.740 -0.001 0.000 0.071 187 N C -1.250 174.142 175.510 -0.198 0.000 0.831 187 N CA -0.201 52.771 53.050 -0.130 0.000 1.320 187 N CB -0.045 38.338 38.487 -0.173 0.000 1.148 187 N HN 1.332 nan 8.380 nan 0.000 1.408 188 N N 1.455 120.102 118.700 -0.089 0.000 4.218 188 N HA -0.140 4.600 4.740 -0.001 0.000 0.320 188 N C -1.249 174.242 175.510 -0.032 0.000 2.219 188 N CA 0.517 53.541 53.050 -0.043 0.000 2.794 188 N CB -0.526 37.955 38.487 -0.011 0.000 0.342 188 N HN 0.488 nan 8.380 nan 0.000 0.582 189 S N 2.672 118.374 115.700 0.004 0.000 2.598 189 S HA 0.421 4.890 4.470 -0.001 0.000 0.267 189 S C 0.906 175.523 174.600 0.028 0.000 1.189 189 S CA -0.035 58.169 58.200 0.006 0.000 1.010 189 S CB 0.317 63.523 63.200 0.010 0.000 1.084 189 S HN 0.871 nan 8.310 nan 0.000 0.541 190 I N 1.276 121.860 120.570 0.025 0.000 4.981 190 I HA -0.160 4.009 4.170 -0.001 0.000 0.126 190 I C -1.292 174.858 176.117 0.055 0.000 1.245 190 I CA 0.184 61.506 61.300 0.037 0.000 2.651 190 I CB -0.857 37.171 38.000 0.046 0.000 2.094 190 I HN 0.383 nan 8.210 nan 0.000 0.323 191 I N 4.408 124.998 120.570 0.034 0.000 2.548 191 I HA 0.636 4.805 4.170 -0.001 0.000 0.287 191 I C -2.919 173.190 176.117 -0.013 0.000 1.103 191 I CA -2.492 58.834 61.300 0.043 0.000 1.049 191 I CB 1.144 39.181 38.000 0.062 0.000 1.232 191 I HN -0.042 nan 8.210 nan 0.000 0.429 192 P HA 0.458 nan 4.420 nan 0.000 0.279 192 P C -0.215 177.001 177.300 -0.139 0.000 1.239 192 P CA 0.173 63.231 63.100 -0.070 0.000 0.789 192 P CB 1.715 33.382 31.700 -0.055 0.000 0.933 193 E N 1.038 121.179 120.200 -0.100 0.000 2.098 193 E HA 0.178 4.527 4.350 -0.001 0.000 0.196 193 E C -0.195 176.363 176.600 -0.069 0.000 0.955 193 E CA 0.856 57.194 56.400 -0.104 0.000 0.936 193 E CB 0.024 29.679 29.700 -0.075 0.000 1.054 193 E HN 0.482 nan 8.360 nan 0.000 0.482 194 D N -2.633 117.750 120.400 -0.028 0.000 4.556 194 D HA -0.053 4.586 4.640 -0.001 0.000 0.175 194 D C -0.703 175.603 176.300 0.010 0.000 0.949 194 D CA 0.717 54.722 54.000 0.008 0.000 0.964 194 D CB -1.064 39.761 40.800 0.042 0.000 0.718 194 D HN 0.227 nan 8.370 nan 0.000 0.673 195 T N 0.000 114.569 114.554 0.025 0.000 3.816 195 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 195 T CA 0.000 62.112 62.100 0.020 0.000 1.349 195 T CB 0.000 68.876 68.868 0.014 0.000 0.612 195 T HN 0.000 nan 8.240 nan 0.000 0.658