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 1mqw_1_A DATA FIRST_RESID 5 DATA SEQUENCE DFETISSETL HTGAIFALRR DQVRMPGGGI VTREVVEHFG AVAIVAMDDN DATA SEQUENCE GNIPMVYQYR HTYGRRLWEL PAGLLDVAGE PPHLTAAREL REEVGLQAST DATA SEQUENCE WQVLVDLDTA PGFSDESVRV YLATGLREVG RPEAHHEEAD MTMGWYPIAE DATA SEQUENCE AARRVLRGEI VNSIAIAGVL AVHAVTTGFA QPRPLDTEWI DRPTAFAARR 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.269 176.300 -0.052 0.000 2.045 5 D CA 0.000 53.884 54.000 -0.193 0.000 0.868 5 D CB 0.000 40.496 40.800 -0.506 0.000 0.688 6 F N -0.113 119.839 119.950 0.003 0.000 2.738 6 F HA -0.163 4.368 4.527 0.006 0.000 0.232 6 F C 0.358 176.160 175.800 0.003 0.000 1.025 6 F CA 0.582 58.584 58.000 0.003 0.000 0.895 6 F CB -1.244 37.758 39.000 0.003 0.000 0.839 6 F HN 0.147 nan 8.300 nan 0.000 0.850 7 E N 0.487 120.762 120.200 0.126 0.000 2.216 7 E HA 0.457 4.811 4.350 0.006 0.000 0.279 7 E C -0.070 176.576 176.600 0.075 0.000 0.997 7 E CA -0.476 55.974 56.400 0.083 0.000 0.817 7 E CB 1.036 30.762 29.700 0.042 0.000 1.096 7 E HN 0.163 nan 8.360 nan 0.000 0.393 8 T N 6.297 120.887 114.554 0.060 0.000 2.752 8 T HA 0.136 4.489 4.350 0.006 0.000 0.295 8 T C 1.147 175.868 174.700 0.035 0.000 0.923 8 T CA -0.390 61.738 62.100 0.047 0.000 1.112 8 T CB 0.185 69.075 68.868 0.036 0.000 0.884 8 T HN 0.380 nan 8.240 nan 0.000 0.525 9 I N 2.082 122.671 120.570 0.033 0.000 2.585 9 I HA 0.073 4.246 4.170 0.006 0.000 0.254 9 I C 1.325 177.454 176.117 0.020 0.000 1.129 9 I CA 0.594 61.909 61.300 0.024 0.000 1.455 9 I CB -0.926 37.088 38.000 0.022 0.000 1.111 9 I HN 0.618 nan 8.210 nan 0.000 0.433 10 S N -0.961 114.752 115.700 0.022 0.000 2.537 10 S HA 0.582 5.055 4.470 0.006 0.000 0.270 10 S C -0.617 173.996 174.600 0.021 0.000 1.142 10 S CA -0.654 57.558 58.200 0.019 0.000 0.870 10 S CB 2.569 65.779 63.200 0.017 0.000 1.112 10 S HN -0.021 nan 8.310 nan 0.000 0.466 11 S N 1.078 116.790 115.700 0.019 0.000 2.519 11 S HA 0.603 5.077 4.470 0.006 0.000 0.309 11 S C -1.192 173.421 174.600 0.022 0.000 1.100 11 S CA -0.587 57.626 58.200 0.021 0.000 1.059 11 S CB 1.293 64.505 63.200 0.020 0.000 1.008 11 S HN 0.764 nan 8.310 nan 0.000 0.478 12 E N 2.457 122.673 120.200 0.026 0.000 2.241 12 E HA 0.319 4.673 4.350 0.006 0.000 0.263 12 E C -1.227 175.395 176.600 0.038 0.000 0.882 12 E CA -0.521 55.896 56.400 0.028 0.000 0.769 12 E CB 1.175 30.891 29.700 0.027 0.000 1.185 12 E HN 0.423 nan 8.360 nan 0.000 0.415 13 T N 5.397 119.973 114.554 0.038 0.000 2.729 13 T HA 0.142 4.495 4.350 0.006 0.000 0.296 13 T C 0.891 175.629 174.700 0.064 0.000 0.928 13 T CA -0.367 61.764 62.100 0.052 0.000 1.045 13 T CB 0.557 69.449 68.868 0.040 0.000 0.902 13 T HN 0.384 nan 8.240 nan 0.000 0.500 14 L N 2.383 123.660 121.223 0.090 0.000 2.354 14 L HA 0.309 4.653 4.340 0.006 0.000 0.212 14 L C 0.644 177.624 176.870 0.184 0.000 1.091 14 L CA 1.035 55.941 54.840 0.109 0.000 0.828 14 L CB -0.520 41.599 42.059 0.099 0.000 0.973 14 L HN 0.757 nan 8.230 nan 0.000 0.461 15 H N -2.221 116.890 119.070 0.068 0.000 3.112 15 H HA 0.464 5.023 4.556 0.005 0.000 0.347 15 H C -1.362 174.019 175.328 0.087 0.000 1.188 15 H CA -0.621 55.468 56.048 0.069 0.000 1.240 15 H CB 1.223 31.033 29.762 0.081 0.000 1.920 15 H HN -0.211 nan 8.280 nan 0.000 0.535 16 T N 3.982 118.144 114.554 -0.652 0.000 2.847 16 T HA 0.591 4.944 4.350 0.006 0.000 0.291 16 T C 0.243 174.492 174.700 -0.751 0.000 0.998 16 T CA -0.005 61.832 62.100 -0.437 0.000 0.967 16 T CB 1.146 69.922 68.868 -0.152 0.000 0.954 16 T HN 0.769 nan 8.240 nan 0.000 0.441 17 G N 0.968 109.412 108.800 -0.592 0.000 3.119 17 G HA2 0.660 4.623 3.960 0.006 0.000 0.206 17 G HA3 0.660 4.623 3.960 0.006 0.000 0.206 17 G C 1.090 175.873 174.900 -0.195 0.000 1.313 17 G CA -0.096 44.758 45.100 -0.410 0.000 1.010 17 G HN 0.688 nan 8.290 nan 0.000 0.578 18 A N -0.634 122.069 122.820 -0.196 0.000 1.898 18 A HA 0.103 4.426 4.320 0.006 0.000 0.216 18 A C 2.069 179.654 177.584 0.003 0.000 1.181 18 A CA 1.993 53.996 52.037 -0.056 0.000 0.620 18 A CB -0.553 18.413 19.000 -0.057 0.000 0.819 18 A HN 1.018 nan 8.150 nan 0.000 0.442 19 I N -4.487 115.918 120.570 -0.274 0.000 4.240 19 I HA 0.511 4.684 4.170 0.006 0.000 0.331 19 I C -0.226 175.307 176.117 -0.972 0.000 1.381 19 I CA -0.695 60.415 61.300 -0.318 0.000 1.136 19 I CB 0.739 38.699 38.000 -0.068 0.000 1.137 19 I HN 0.185 nan 8.210 nan 0.000 0.411 20 F N 0.681 119.951 119.950 -1.133 0.000 2.719 20 F HA 0.910 5.440 4.527 0.005 0.000 0.309 20 F C -1.264 174.007 175.800 -0.882 0.000 1.138 20 F CA -1.513 55.643 58.000 -1.406 0.000 0.943 20 F CB 0.546 39.227 39.000 -0.532 0.000 1.304 20 F HN -0.070 nan 8.300 nan 0.000 0.445 21 A N 1.944 124.638 122.820 -0.209 0.000 2.355 21 A HA 0.808 5.131 4.320 0.006 0.000 0.324 21 A C -2.000 175.733 177.584 0.248 0.000 1.117 21 A CA -0.828 51.316 52.037 0.179 0.000 0.785 21 A CB 1.573 20.784 19.000 0.352 0.000 1.254 21 A HN 1.083 nan 8.150 nan 0.000 0.453 22 L N 1.744 123.125 121.223 0.263 0.000 2.287 22 L HA 0.661 5.004 4.340 0.006 0.000 0.287 22 L C 0.070 177.022 176.870 0.137 0.000 1.022 22 L CA -0.062 54.902 54.840 0.206 0.000 0.814 22 L CB 0.943 43.155 42.059 0.255 0.000 1.217 22 L HN 0.764 nan 8.230 nan 0.000 0.420 23 R N 4.349 124.906 120.500 0.094 0.000 2.621 23 R HA 0.528 4.871 4.340 0.006 0.000 0.292 23 R C -1.047 175.285 176.300 0.053 0.000 0.969 23 R CA -0.832 55.310 56.100 0.070 0.000 0.887 23 R CB 1.398 31.735 30.300 0.061 0.000 1.180 23 R HN 0.733 nan 8.270 nan 0.000 0.450 24 R N 3.434 123.961 120.500 0.045 0.000 2.310 24 R HA 0.239 4.582 4.340 0.006 0.000 0.324 24 R C -1.316 175.003 176.300 0.031 0.000 0.955 24 R CA -0.506 55.615 56.100 0.035 0.000 0.830 24 R CB 0.934 31.253 30.300 0.032 0.000 1.154 24 R HN 0.579 nan 8.270 nan 0.000 0.458 25 D N 2.447 122.864 120.400 0.029 0.000 2.272 25 D HA 0.239 4.882 4.640 0.006 0.000 0.247 25 D C -0.529 175.789 176.300 0.030 0.000 0.990 25 D CA -0.416 53.601 54.000 0.028 0.000 0.931 25 D CB 1.732 42.548 40.800 0.027 0.000 1.195 25 D HN 0.311 nan 8.370 nan 0.000 0.477 26 Q N 0.767 120.586 119.800 0.032 0.000 2.368 26 Q HA 0.435 4.779 4.340 0.006 0.000 0.263 26 Q C -0.805 175.223 176.000 0.045 0.000 1.009 26 Q CA -0.663 55.160 55.803 0.034 0.000 0.818 26 Q CB 1.956 30.710 28.738 0.028 0.000 1.239 26 Q HN 0.160 nan 8.270 nan 0.000 0.464 27 V N 2.564 122.514 119.914 0.061 0.000 2.513 27 V HA 0.447 4.570 4.120 0.006 0.000 0.299 27 V C 0.228 176.383 176.094 0.101 0.000 1.035 27 V CA -0.949 61.408 62.300 0.094 0.000 0.889 27 V CB 2.052 33.948 31.823 0.122 0.000 0.988 27 V HN 0.583 nan 8.190 nan 0.000 0.440 28 R N 4.192 124.749 120.500 0.094 0.000 2.248 28 R HA 0.405 4.749 4.340 0.006 0.000 0.328 28 R C -0.061 176.254 176.300 0.025 0.000 1.067 28 R CA -0.304 55.822 56.100 0.043 0.000 0.924 28 R CB 0.413 30.716 30.300 0.005 0.000 1.013 28 R HN 0.584 nan 8.270 nan 0.000 0.454 29 M N 5.488 125.094 119.600 0.009 0.000 2.267 29 M HA 0.235 4.718 4.480 0.006 0.000 0.303 29 M C -1.465 174.726 176.300 -0.182 0.000 1.164 29 M CA -2.476 52.804 55.300 -0.034 0.000 1.060 29 M CB 0.490 33.120 32.600 0.051 0.000 1.455 29 M HN 0.396 nan 8.290 nan 0.000 0.483 30 P HA -0.106 nan 4.420 nan 0.000 0.215 30 P C 1.223 178.454 177.300 -0.116 0.000 1.157 30 P CA 1.713 64.679 63.100 -0.223 0.000 0.874 30 P CB -0.035 31.570 31.700 -0.159 0.000 0.790 31 G N -1.816 106.944 108.800 -0.066 0.000 2.498 31 G HA2 0.026 3.990 3.960 0.006 0.000 0.219 31 G HA3 0.026 3.990 3.960 0.006 0.000 0.219 31 G C 1.175 176.051 174.900 -0.041 0.000 1.119 31 G CA 0.960 46.035 45.100 -0.041 0.000 0.766 31 G HN 0.502 nan 8.290 nan 0.000 0.552 32 G N -1.897 106.872 108.800 -0.051 0.000 2.211 32 G HA2 0.043 4.006 3.960 0.006 0.000 0.201 32 G HA3 0.043 4.006 3.960 0.006 0.000 0.201 32 G C 0.742 175.628 174.900 -0.024 0.000 0.997 32 G CA 0.207 45.282 45.100 -0.041 0.000 0.652 32 G HN 1.047 nan 8.290 nan 0.000 0.500 33 G N -0.435 108.356 108.800 -0.015 0.000 2.616 33 G HA2 0.617 4.581 3.960 0.006 0.000 0.268 33 G HA3 0.617 4.581 3.960 0.006 0.000 0.268 33 G C -0.187 174.718 174.900 0.009 0.000 1.213 33 G CA -0.467 44.632 45.100 -0.000 0.000 0.926 33 G HN 0.697 nan 8.290 nan 0.000 0.523 34 I N -0.072 120.509 120.570 0.017 0.000 2.498 34 I HA 0.454 4.627 4.170 0.006 0.000 0.290 34 I C -0.175 175.961 176.117 0.033 0.000 1.032 34 I CA -0.962 60.355 61.300 0.028 0.000 1.073 34 I CB 2.142 40.155 38.000 0.021 0.000 1.251 34 I HN 0.407 nan 8.210 nan 0.000 0.426 35 V N 0.900 120.841 119.914 0.045 0.000 3.040 35 V HA 0.608 4.731 4.120 0.006 0.000 0.312 35 V C -0.119 175.998 176.094 0.038 0.000 1.115 35 V CA -0.607 61.718 62.300 0.041 0.000 0.998 35 V CB 1.721 33.574 31.823 0.050 0.000 1.042 35 V HN 0.660 nan 8.190 nan 0.000 0.433 36 T N 3.684 118.255 114.554 0.029 0.000 2.851 36 T HA 0.496 4.849 4.350 0.006 0.000 0.298 36 T C -0.127 174.589 174.700 0.026 0.000 0.977 36 T CA -0.188 61.927 62.100 0.025 0.000 1.126 36 T CB 0.086 68.964 68.868 0.017 0.000 0.916 36 T HN 0.643 nan 8.240 nan 0.000 0.529 37 R N 3.318 123.834 120.500 0.026 0.000 2.521 37 R HA 0.233 4.577 4.340 0.006 0.000 0.295 37 R C -0.652 175.663 176.300 0.025 0.000 1.183 37 R CA -0.441 55.673 56.100 0.023 0.000 0.957 37 R CB 1.339 31.650 30.300 0.019 0.000 1.171 37 R HN 0.718 nan 8.270 nan 0.000 0.494 38 E N 1.837 122.055 120.200 0.030 0.000 2.200 38 E HA 0.358 4.712 4.350 0.006 0.000 0.283 38 E C -0.409 176.224 176.600 0.054 0.000 1.015 38 E CA -0.575 55.847 56.400 0.037 0.000 0.819 38 E CB 2.106 31.822 29.700 0.027 0.000 1.081 38 E HN 0.080 nan 8.360 nan 0.000 0.397 39 V N 3.477 123.419 119.914 0.045 0.000 2.604 39 V HA 0.232 4.356 4.120 0.006 0.000 0.305 39 V C -0.294 175.818 176.094 0.030 0.000 1.043 39 V CA -0.934 61.386 62.300 0.033 0.000 0.888 39 V CB 2.012 33.840 31.823 0.009 0.000 0.995 39 V HN 0.413 nan 8.190 nan 0.000 0.429 40 V N 4.100 124.013 119.914 -0.002 0.000 2.333 40 V HA 0.293 4.416 4.120 0.006 0.000 0.274 40 V C 0.293 176.351 176.094 -0.059 0.000 1.028 40 V CA -0.564 61.698 62.300 -0.062 0.000 0.851 40 V CB 0.889 32.599 31.823 -0.189 0.000 1.000 40 V HN 0.902 nan 8.190 nan 0.000 0.456 41 E N 4.524 124.721 120.200 -0.004 0.000 2.290 41 E HA 0.264 4.617 4.350 0.006 0.000 0.277 41 E C -0.467 176.068 176.600 -0.108 0.000 1.035 41 E CA -0.117 56.287 56.400 0.006 0.000 0.873 41 E CB 0.894 30.663 29.700 0.115 0.000 1.029 41 E HN 0.622 nan 8.360 nan 0.000 0.419 42 H N 2.781 121.760 119.070 -0.152 0.000 2.747 42 H HA 0.130 4.689 4.556 0.006 0.000 0.371 42 H C 0.181 175.501 175.328 -0.013 0.000 1.161 42 H CA -0.693 55.249 56.048 -0.177 0.000 1.167 42 H CB 0.936 30.648 29.762 -0.083 0.000 1.732 42 H HN 0.454 nan 8.280 nan 0.000 0.544 43 F N 2.033 121.910 119.950 -0.121 0.000 2.126 43 F HA 0.005 4.535 4.527 0.005 0.000 0.299 43 F C 1.862 177.767 175.800 0.176 0.000 1.096 43 F CA 1.955 60.008 58.000 0.088 0.000 1.255 43 F CB -0.382 38.634 39.000 0.026 0.000 0.997 43 F HN 0.874 nan 8.300 nan 0.000 0.479 44 G N -1.009 108.157 108.800 0.610 0.000 2.541 44 G HA2 0.424 4.387 3.960 0.006 0.000 0.686 44 G HA3 0.424 4.387 3.960 0.006 0.000 0.686 44 G C -1.198 173.994 174.900 0.487 0.000 1.286 44 G CA -0.630 44.758 45.100 0.480 0.000 0.894 44 G HN 0.797 nan 8.290 nan 0.000 0.575 45 A N -1.486 121.604 122.820 0.451 0.000 2.568 45 A HA 1.141 5.465 4.320 0.006 0.000 0.291 45 A C -0.145 177.624 177.584 0.307 0.000 1.159 45 A CA 0.388 52.635 52.037 0.350 0.000 0.679 45 A CB 1.413 20.586 19.000 0.289 0.000 1.285 45 A HN 2.550 nan 8.150 nan 0.000 0.428 46 V N -3.459 116.584 119.914 0.216 0.000 3.007 46 V HA 1.011 5.134 4.120 0.006 0.000 0.311 46 V C -0.253 175.941 176.094 0.166 0.000 1.120 46 V CA -0.174 62.228 62.300 0.170 0.000 0.980 46 V CB 1.078 33.064 31.823 0.272 0.000 1.033 46 V HN 2.419 nan 8.190 nan 0.000 0.429 47 A N 3.157 126.070 122.820 0.155 0.000 2.479 47 A HA 1.015 5.338 4.320 0.006 0.000 0.296 47 A C -1.317 176.393 177.584 0.211 0.000 1.121 47 A CA -0.786 51.339 52.037 0.146 0.000 0.743 47 A CB 1.770 20.817 19.000 0.077 0.000 1.323 47 A HN 1.094 nan 8.150 nan 0.000 0.415 48 I N 0.141 120.811 120.570 0.166 0.000 2.533 48 I HA 0.424 4.597 4.170 0.006 0.000 0.290 48 I C -0.626 175.517 176.117 0.043 0.000 1.056 48 I CA -0.498 60.896 61.300 0.156 0.000 1.057 48 I CB 2.097 40.203 38.000 0.177 0.000 1.240 48 I HN 0.205 nan 8.210 nan 0.000 0.423 49 V N 5.533 125.454 119.914 0.011 0.000 2.259 49 V HA 0.583 4.707 4.120 0.006 0.000 0.267 49 V C 0.429 176.477 176.094 -0.076 0.000 1.051 49 V CA -0.556 61.728 62.300 -0.026 0.000 0.830 49 V CB 0.904 32.721 31.823 -0.010 0.000 1.080 49 V HN 0.839 nan 8.190 nan 0.000 0.467 50 A N 6.710 129.472 122.820 -0.095 0.000 2.391 50 A HA 0.623 4.946 4.320 0.006 0.000 0.316 50 A C -0.098 177.482 177.584 -0.007 0.000 1.381 50 A CA -0.260 51.711 52.037 -0.109 0.000 0.998 50 A CB 0.132 19.076 19.000 -0.094 0.000 1.147 50 A HN 0.836 nan 8.150 nan 0.000 0.545 51 M N 4.052 123.655 119.600 0.005 0.000 2.144 51 M HA 0.325 4.808 4.480 0.006 0.000 0.356 51 M C -0.434 175.935 176.300 0.115 0.000 1.217 51 M CA -0.653 54.698 55.300 0.085 0.000 1.087 51 M CB 0.699 33.324 32.600 0.041 0.000 1.609 51 M HN 0.807 nan 8.290 nan 0.000 0.467 52 D N 3.294 123.814 120.400 0.201 0.000 2.466 52 D HA 0.226 4.869 4.640 0.006 0.000 0.262 52 D C 0.750 177.073 176.300 0.039 0.000 1.177 52 D CA 0.341 54.406 54.000 0.108 0.000 1.035 52 D CB 0.123 40.952 40.800 0.047 0.000 1.105 52 D HN 0.706 nan 8.370 nan 0.000 0.551 53 D N -0.809 119.589 120.400 -0.004 0.000 2.357 53 D HA -0.170 4.473 4.640 0.006 0.000 0.216 53 D C 0.900 177.194 176.300 -0.009 0.000 0.973 53 D CA 1.031 55.024 54.000 -0.011 0.000 0.912 53 D CB -0.536 nan 40.800 nan 0.000 0.900 53 D HN 0.394 nan 8.370 nan 0.000 0.501 54 N N -1.069 117.627 118.700 -0.008 0.000 2.200 54 N HA 0.343 5.087 4.740 0.006 0.000 0.224 54 N C 1.333 176.860 175.510 0.029 0.000 1.179 54 N CA 0.732 53.781 53.050 -0.002 0.000 0.877 54 N CB 1.392 39.863 38.487 -0.027 0.000 1.072 54 N HN 0.513 nan 8.380 nan 0.000 0.519 55 G N 1.137 109.969 108.800 0.053 0.000 2.136 55 G HA2 -0.229 3.734 3.960 0.006 0.000 0.242 55 G HA3 -0.229 3.734 3.960 0.006 0.000 0.242 55 G C -0.225 174.749 174.900 0.123 0.000 0.989 55 G CA -0.345 44.801 45.100 0.077 0.000 0.682 55 G HN 0.265 nan 8.290 nan 0.000 0.522 56 N N 0.182 118.990 118.700 0.180 0.000 2.466 56 N HA 0.783 5.527 4.740 0.006 0.000 0.294 56 N C 0.376 176.155 175.510 0.448 0.000 1.129 56 N CA 0.140 53.380 53.050 0.317 0.000 0.931 56 N CB 1.978 40.686 38.487 0.369 0.000 1.193 56 N HN 0.771 nan 8.380 nan 0.000 0.500 57 I N -2.499 118.272 120.570 0.335 0.000 2.865 57 I HA 0.650 4.823 4.170 0.006 0.000 0.302 57 I C -2.944 172.923 176.117 -0.416 0.000 1.140 57 I CA -2.417 58.885 61.300 0.003 0.000 1.021 57 I CB 3.180 41.180 38.000 -0.001 0.000 1.233 57 I HN 0.205 nan 8.210 nan 0.000 0.427 58 P HA 0.462 nan 4.420 nan 0.000 0.294 58 P C -1.440 175.708 177.300 -0.253 0.000 1.294 58 P CA -0.431 62.137 63.100 -0.888 0.000 0.827 58 P CB 1.816 32.859 31.700 -1.094 0.000 0.992 59 M N 2.173 121.775 119.600 0.004 0.000 2.591 59 M HA 0.448 4.931 4.480 0.006 0.000 0.306 59 M C -0.155 176.356 176.300 0.352 0.000 1.190 59 M CA -1.170 54.249 55.300 0.198 0.000 0.889 59 M CB 2.888 35.630 32.600 0.236 0.000 1.728 59 M HN 0.124 nan 8.290 nan 0.000 0.458 60 V N -0.558 119.508 119.914 0.253 0.000 2.667 60 V HA 0.527 4.651 4.120 0.006 0.000 0.308 60 V C -1.569 174.473 176.094 -0.087 0.000 1.048 60 V CA -0.676 61.696 62.300 0.120 0.000 0.928 60 V CB 1.722 33.577 31.823 0.054 0.000 1.004 60 V HN 0.794 nan 8.190 nan 0.000 0.444 61 Y N 3.312 123.272 120.300 -0.567 0.000 2.593 61 Y HA 0.552 5.107 4.550 0.008 0.000 0.331 61 Y C 0.056 175.726 175.900 -0.384 0.000 0.986 61 Y CA -0.397 57.151 58.100 -0.919 0.000 1.262 61 Y CB 1.008 38.699 38.460 -1.281 0.000 1.098 61 Y HN 0.924 nan 8.280 nan 0.000 0.506 62 Q N 4.952 124.524 119.800 -0.380 0.000 2.337 62 Q HA 0.261 4.604 4.340 0.006 0.000 0.266 62 Q C -1.592 174.265 176.000 -0.238 0.000 1.023 62 Q CA -1.091 54.580 55.803 -0.220 0.000 0.829 62 Q CB 1.469 30.158 28.738 -0.082 0.000 1.306 62 Q HN 0.711 nan 8.270 nan 0.000 0.449 63 Y N 3.786 123.948 120.300 -0.230 0.000 2.442 63 Y HA 0.213 4.766 4.550 0.005 0.000 0.330 63 Y C -0.880 174.988 175.900 -0.053 0.000 1.129 63 Y CA 0.056 58.059 58.100 -0.163 0.000 1.365 63 Y CB 0.595 38.994 38.460 -0.102 0.000 1.233 63 Y HN 0.478 nan 8.280 nan 0.000 0.529 64 R N 6.058 126.116 120.500 -0.736 0.000 2.337 64 R HA 0.085 4.428 4.340 0.006 0.000 0.319 64 R C 0.970 176.814 176.300 -0.760 0.000 0.954 64 R CA -0.411 55.403 56.100 -0.476 0.000 0.840 64 R CB 0.405 30.627 30.300 -0.131 0.000 1.164 64 R HN 0.964 nan 8.270 nan 0.000 0.472 65 H N 2.341 121.079 119.070 -0.554 0.000 2.421 65 H HA -0.133 4.427 4.556 0.005 0.000 0.298 65 H C 0.901 176.094 175.328 -0.225 0.000 1.087 65 H CA 2.382 58.274 56.048 -0.261 0.000 1.330 65 H CB 0.710 30.509 29.762 0.062 0.000 1.388 65 H HN 0.560 nan 8.280 nan 0.000 0.526 66 T N -1.509 112.803 114.554 -0.404 0.000 2.803 66 T HA -0.208 4.145 4.350 0.006 0.000 0.269 66 T C 1.386 175.684 174.700 -0.671 0.000 1.052 66 T CA 1.507 63.262 62.100 -0.575 0.000 1.136 66 T CB -0.647 67.813 68.868 -0.681 0.000 0.864 66 T HN 0.376 nan 8.240 nan 0.000 0.467 67 Y N 1.090 121.236 120.300 -0.257 0.000 2.444 67 Y HA 0.508 5.062 4.550 0.007 0.000 0.249 67 Y C 1.967 177.747 175.900 -0.200 0.000 1.134 67 Y CA -0.809 57.171 58.100 -0.200 0.000 1.261 67 Y CB -0.047 38.313 38.460 -0.167 0.000 1.143 67 Y HN 0.381 nan 8.280 nan 0.000 0.523 68 G N 1.659 110.352 108.800 -0.178 0.000 2.221 68 G HA2 -0.294 3.670 3.960 0.006 0.000 0.265 68 G HA3 -0.294 3.670 3.960 0.006 0.000 0.265 68 G C 0.174 175.113 174.900 0.066 0.000 1.041 68 G CA 0.593 45.680 45.100 -0.023 0.000 0.807 68 G HN 0.541 nan 8.290 nan 0.000 0.502 69 R N -2.571 117.822 120.500 -0.177 0.000 2.741 69 R HA 0.683 5.026 4.340 0.006 0.000 0.274 69 R C -0.721 175.446 176.300 -0.221 0.000 1.029 69 R CA -1.308 54.771 56.100 -0.035 0.000 0.880 69 R CB 0.875 31.182 30.300 0.012 0.000 1.264 69 R HN 0.126 nan 8.270 nan 0.000 0.465 70 R N 0.755 121.123 120.500 -0.220 0.000 2.349 70 R HA 0.528 4.871 4.340 0.006 0.000 0.299 70 R C -0.517 175.467 176.300 -0.528 0.000 1.027 70 R CA -0.585 55.173 56.100 -0.569 0.000 0.958 70 R CB 1.061 30.624 30.300 -1.228 0.000 1.047 70 R HN 0.359 nan 8.270 nan 0.000 0.468 71 L N 1.361 122.325 121.223 -0.430 0.000 2.341 71 L HA 0.480 4.823 4.340 0.006 0.000 0.267 71 L C -0.787 176.009 176.870 -0.123 0.000 1.009 71 L CA -0.963 53.785 54.840 -0.153 0.000 0.819 71 L CB 1.538 43.549 42.059 -0.080 0.000 1.323 71 L HN 0.483 nan 8.230 nan 0.000 0.425 72 W N 1.653 123.044 121.300 0.151 0.000 2.335 72 W HA 0.412 5.083 4.660 0.019 0.000 0.306 72 W C 0.089 176.617 176.519 0.015 0.000 1.216 72 W CA -0.017 57.404 57.345 0.127 0.000 1.237 72 W CB 0.995 30.467 29.460 0.020 0.000 1.243 72 W HN 0.405 nan 8.180 nan 0.000 0.493 73 E N 2.061 122.386 120.200 0.209 0.000 2.445 73 E HA 0.532 4.885 4.350 0.006 0.000 0.273 73 E C -0.998 175.664 176.600 0.103 0.000 0.961 73 E CA -1.229 55.240 56.400 0.114 0.000 0.807 73 E CB 1.706 31.442 29.700 0.062 0.000 1.362 73 E HN 0.181 nan 8.360 nan 0.000 0.453 74 L N 1.137 122.398 121.223 0.064 0.000 2.421 74 L HA 0.413 4.757 4.340 0.006 0.000 0.263 74 L C -2.216 174.688 176.870 0.058 0.000 1.122 74 L CA -2.023 52.846 54.840 0.048 0.000 0.804 74 L CB 0.510 42.590 42.059 0.036 0.000 1.150 74 L HN 0.182 nan 8.230 nan 0.000 0.457 75 P HA 0.223 nan 4.420 nan 0.000 0.268 75 P C -1.208 176.147 177.300 0.091 0.000 1.204 75 P CA 0.084 63.225 63.100 0.068 0.000 0.768 75 P CB 0.960 32.697 31.700 0.063 0.000 0.842 76 A N 2.232 125.109 122.820 0.095 0.000 2.605 76 A HA 0.796 5.120 4.320 0.006 0.000 0.294 76 A C -0.888 176.761 177.584 0.108 0.000 1.062 76 A CA -0.223 51.880 52.037 0.110 0.000 0.682 76 A CB 1.522 20.584 19.000 0.103 0.000 1.278 76 A HN 0.588 nan 8.150 nan 0.000 0.410 77 G N -0.093 108.779 108.800 0.120 0.000 2.690 77 G HA2 0.594 4.557 3.960 0.006 0.000 0.293 77 G HA3 0.594 4.557 3.960 0.006 0.000 0.293 77 G C -0.954 174.023 174.900 0.129 0.000 1.399 77 G CA -0.751 44.413 45.100 0.107 0.000 0.890 77 G HN 0.771 nan 8.290 nan 0.000 0.485 78 L N 0.286 121.577 121.223 0.114 0.000 2.464 78 L HA 0.293 4.636 4.340 0.006 0.000 0.264 78 L C 0.619 177.509 176.870 0.033 0.000 1.199 78 L CA -0.526 54.390 54.840 0.127 0.000 0.818 78 L CB 0.877 42.993 42.059 0.094 0.000 1.102 78 L HN 0.294 nan 8.230 nan 0.000 0.473 79 L N 2.551 123.808 121.223 0.056 0.000 2.796 79 L HA 0.059 4.402 4.340 0.006 0.000 0.235 79 L C 0.275 176.907 176.870 -0.398 0.000 1.344 79 L CA -0.185 54.639 54.840 -0.027 0.000 1.245 79 L CB -0.523 41.619 42.059 0.140 0.000 1.556 79 L HN 0.680 nan 8.230 nan 0.000 0.423 80 D N -1.059 118.979 120.400 -0.604 0.000 2.325 80 D HA -0.009 4.634 4.640 0.006 0.000 0.225 80 D C 0.452 176.425 176.300 -0.545 0.000 1.096 80 D CA 0.013 53.353 54.000 -1.101 0.000 0.844 80 D CB 0.255 40.589 40.800 -0.777 0.000 0.925 80 D HN 0.060 nan 8.370 nan 0.000 0.513 81 V N 1.212 120.936 119.914 -0.317 0.000 2.259 81 V HA 0.549 4.673 4.120 0.006 0.000 0.267 81 V C 0.618 176.631 176.094 -0.136 0.000 1.051 81 V CA -1.330 60.860 62.300 -0.183 0.000 0.830 81 V CB 0.160 31.906 31.823 -0.127 0.000 1.080 81 V HN 0.360 nan 8.190 nan 0.000 0.467 82 A N 3.681 126.431 122.820 -0.116 0.000 2.580 82 A HA 0.423 4.746 4.320 0.006 0.000 0.244 82 A C 1.679 179.233 177.584 -0.050 0.000 1.045 82 A CA 1.092 53.092 52.037 -0.060 0.000 0.761 82 A CB -0.493 18.484 19.000 -0.039 0.000 0.962 82 A HN 2.064 nan 8.150 nan 0.000 0.512 83 G N 1.291 110.070 108.800 -0.036 0.000 2.253 83 G HA2 -0.268 3.695 3.960 0.006 0.000 0.251 83 G HA3 -0.268 3.695 3.960 0.006 0.000 0.251 83 G C 0.285 175.157 174.900 -0.048 0.000 0.998 83 G CA 0.544 45.623 45.100 -0.034 0.000 0.621 83 G HN 1.137 nan 8.290 nan 0.000 0.524 84 E N 2.148 122.310 120.200 -0.064 0.000 2.324 84 E HA 0.413 4.766 4.350 0.006 0.000 0.271 84 E C -2.092 174.450 176.600 -0.097 0.000 1.028 84 E CA -1.649 54.698 56.400 -0.089 0.000 0.890 84 E CB 0.648 30.290 29.700 -0.096 0.000 1.004 84 E HN 0.207 nan 8.360 nan 0.000 0.431 85 P HA 0.035 nan 4.420 nan 0.000 0.268 85 P C -2.314 174.838 177.300 -0.246 0.000 1.205 85 P CA -1.016 61.951 63.100 -0.221 0.000 0.771 85 P CB 0.554 31.998 31.700 -0.427 0.000 0.858 86 P HA -0.226 nan 4.420 nan 0.000 0.216 86 P C 1.090 178.365 177.300 -0.042 0.000 1.153 86 P CA 1.704 64.868 63.100 0.108 0.000 0.858 86 P CB -0.425 31.510 31.700 0.392 0.000 0.789 87 H N -2.137 116.868 119.070 -0.108 0.000 2.521 87 H HA 0.002 4.561 4.556 0.005 0.000 0.286 87 H C 1.724 176.700 175.328 -0.587 0.000 1.034 87 H CA 0.482 56.196 56.048 -0.557 0.000 1.278 87 H CB -1.047 28.415 29.762 -0.500 0.000 1.386 87 H HN 0.060 nan 8.280 nan 0.000 0.567 88 L N 0.858 121.713 121.223 -0.614 0.000 2.162 88 L HA 0.030 4.374 4.340 0.006 0.000 0.205 88 L C 1.904 178.599 176.870 -0.292 0.000 1.086 88 L CA 1.614 56.198 54.840 -0.428 0.000 0.778 88 L CB -0.840 41.001 42.059 -0.363 0.000 0.928 88 L HN 0.300 nan 8.230 nan 0.000 0.446 89 T N 0.281 114.704 114.554 -0.219 0.000 2.759 89 T HA -0.151 4.202 4.350 0.006 0.000 0.269 89 T C 1.918 176.568 174.700 -0.083 0.000 1.042 89 T CA 1.362 63.400 62.100 -0.105 0.000 1.140 89 T CB -0.506 68.347 68.868 -0.025 0.000 0.864 89 T HN 0.513 nan 8.240 nan 0.000 0.455 90 A N 1.670 124.400 122.820 -0.150 0.000 1.845 90 A HA 0.162 4.485 4.320 0.006 0.000 0.215 90 A C 2.706 180.239 177.584 -0.084 0.000 1.195 90 A CA 1.876 53.861 52.037 -0.088 0.000 0.616 90 A CB -1.324 17.508 19.000 -0.280 0.000 0.832 90 A HN 0.499 nan 8.150 nan 0.000 0.443 91 A N -0.496 122.059 122.820 -0.442 0.000 1.908 91 A HA -0.210 4.113 4.320 0.006 0.000 0.218 91 A C 2.282 179.850 177.584 -0.027 0.000 1.181 91 A CA 1.918 53.805 52.037 -0.251 0.000 0.627 91 A CB -0.563 18.137 19.000 -0.501 0.000 0.818 91 A HN 0.570 nan 8.150 nan 0.000 0.445 92 R N -0.437 120.016 120.500 -0.078 0.000 2.080 92 R HA -0.156 4.187 4.340 0.006 0.000 0.236 92 R C 1.968 178.283 176.300 0.026 0.000 1.137 92 R CA 1.725 57.810 56.100 -0.025 0.000 0.943 92 R CB -0.276 29.994 30.300 -0.050 0.000 0.846 92 R HN 0.529 nan 8.270 nan 0.000 0.431 93 E N 0.673 120.896 120.200 0.037 0.000 2.150 93 E HA -0.194 4.160 4.350 0.006 0.000 0.193 93 E C 2.013 178.673 176.600 0.101 0.000 0.985 93 E CA 0.755 57.196 56.400 0.068 0.000 0.814 93 E CB -0.208 29.537 29.700 0.076 0.000 0.752 93 E HN 0.257 nan 8.360 nan 0.000 0.466 94 L N 1.469 122.780 121.223 0.146 0.000 2.017 94 L HA -0.162 4.181 4.340 0.006 0.000 0.208 94 L C 2.559 179.508 176.870 0.132 0.000 1.073 94 L CA 1.766 56.707 54.840 0.168 0.000 0.745 94 L CB -0.339 41.891 42.059 0.285 0.000 0.894 94 L HN -0.055 nan 8.230 nan 0.000 0.432 95 R N -0.455 120.122 120.500 0.128 0.000 2.073 95 R HA -0.174 4.169 4.340 0.006 0.000 0.234 95 R C 2.139 178.490 176.300 0.084 0.000 1.134 95 R CA 1.961 58.124 56.100 0.105 0.000 0.952 95 R CB -0.245 30.108 30.300 0.088 0.000 0.850 95 R HN 0.559 nan 8.270 nan 0.000 0.433 96 E N -0.080 120.164 120.200 0.073 0.000 2.077 96 E HA -0.189 4.165 4.350 0.006 0.000 0.193 96 E C 1.949 178.591 176.600 0.071 0.000 0.989 96 E CA 1.357 57.796 56.400 0.065 0.000 0.800 96 E CB 0.021 29.754 29.700 0.055 0.000 0.746 96 E HN 0.527 nan 8.360 nan 0.000 0.452 97 E N 0.300 120.544 120.200 0.075 0.000 2.086 97 E HA -0.071 4.282 4.350 0.006 0.000 0.190 97 E C 1.763 178.405 176.600 0.071 0.000 0.975 97 E CA 1.308 57.751 56.400 0.072 0.000 0.813 97 E CB 0.483 30.225 29.700 0.070 0.000 0.768 97 E HN 0.199 nan 8.360 nan 0.000 0.457 98 V N -2.879 117.079 119.914 0.074 0.000 3.159 98 V HA 0.469 4.592 4.120 0.006 0.000 0.333 98 V C 0.856 177.018 176.094 0.113 0.000 1.424 98 V CA -0.010 62.335 62.300 0.075 0.000 1.125 98 V CB 0.047 31.880 31.823 0.018 0.000 1.075 98 V HN 0.231 nan 8.190 nan 0.000 0.482 99 G N 1.502 110.366 108.800 0.106 0.000 2.395 99 G HA2 -0.250 3.714 3.960 0.006 0.000 0.300 99 G HA3 -0.250 3.714 3.960 0.006 0.000 0.300 99 G C -0.273 174.705 174.900 0.130 0.000 0.998 99 G CA 1.223 46.389 45.100 0.111 0.000 1.046 99 G HN 0.627 nan 8.290 nan 0.000 0.513 100 L N -1.480 119.825 121.223 0.137 0.000 2.323 100 L HA 0.776 5.119 4.340 0.006 0.000 0.265 100 L C 0.154 177.117 176.870 0.155 0.000 1.012 100 L CA -0.977 53.954 54.840 0.151 0.000 0.820 100 L CB 2.371 44.530 42.059 0.166 0.000 1.334 100 L HN 0.242 nan 8.230 nan 0.000 0.427 101 Q N 0.700 120.590 119.800 0.151 0.000 2.331 101 Q HA 0.761 5.104 4.340 0.006 0.000 0.272 101 Q C -1.559 174.540 176.000 0.165 0.000 1.062 101 Q CA -0.543 55.368 55.803 0.180 0.000 0.806 101 Q CB 2.787 31.607 28.738 0.136 0.000 1.312 101 Q HN 0.722 nan 8.270 nan 0.000 0.431 102 A N 1.086 124.055 122.820 0.248 0.000 2.365 102 A HA 0.519 4.842 4.320 0.006 0.000 0.318 102 A C 0.315 178.043 177.584 0.239 0.000 1.091 102 A CA -0.349 51.755 52.037 0.111 0.000 0.763 102 A CB 1.358 20.188 19.000 -0.283 0.000 1.248 102 A HN 0.841 nan 8.150 nan 0.000 0.442 103 S N 0.553 116.324 115.700 0.117 0.000 2.528 103 S HA 0.153 4.627 4.470 0.006 0.000 0.219 103 S C 0.479 175.173 174.600 0.156 0.000 0.985 103 S CA 0.810 59.094 58.200 0.141 0.000 0.914 103 S CB -0.087 63.159 63.200 0.078 0.000 0.776 103 S HN 0.676 nan 8.310 nan 0.000 0.526 104 T N 1.761 116.361 114.554 0.077 0.000 2.881 104 T HA 0.540 4.894 4.350 0.006 0.000 0.290 104 T C -1.794 172.870 174.700 -0.061 0.000 1.000 104 T CA -0.412 61.730 62.100 0.070 0.000 0.978 104 T CB 0.941 69.810 68.868 0.002 0.000 0.997 104 T HN 0.413 nan 8.240 nan 0.000 0.443 105 W N 2.245 123.548 121.300 0.004 0.000 2.781 105 W HA 0.574 5.242 4.660 0.012 0.000 0.333 105 W C -0.170 176.379 176.519 0.051 0.000 1.047 105 W CA -0.640 56.713 57.345 0.014 0.000 1.236 105 W CB 1.465 30.891 29.460 -0.057 0.000 1.394 105 W HN 0.544 nan 8.180 nan 0.000 0.466 106 Q N 1.089 121.051 119.800 0.271 0.000 2.484 106 Q HA 0.689 5.032 4.340 0.006 0.000 0.285 106 Q C -1.191 174.962 176.000 0.254 0.000 1.097 106 Q CA -1.433 54.496 55.803 0.210 0.000 0.802 106 Q CB 2.754 31.549 28.738 0.096 0.000 1.444 106 Q HN 0.121 nan 8.270 nan 0.000 0.429 107 V N 2.133 122.123 119.914 0.127 0.000 2.461 107 V HA 0.033 4.157 4.120 0.006 0.000 0.275 107 V C 0.270 176.332 176.094 -0.054 0.000 1.047 107 V CA 0.134 62.415 62.300 -0.032 0.000 0.955 107 V CB 1.077 32.839 31.823 -0.101 0.000 0.988 107 V HN 0.677 nan 8.190 nan 0.000 0.471 108 L N 6.548 127.714 121.223 -0.095 0.000 2.187 108 L HA 0.480 4.823 4.340 0.006 0.000 0.197 108 L C 0.449 177.269 176.870 -0.082 0.000 1.090 108 L CA 1.554 56.358 54.840 -0.061 0.000 0.781 108 L CB 0.573 42.608 42.059 -0.040 0.000 0.956 108 L HN 0.452 nan 8.230 nan 0.000 0.463 109 V N -0.185 119.650 119.914 -0.132 0.000 3.077 109 V HA 0.453 4.577 4.120 0.006 0.000 0.299 109 V C -2.033 173.950 176.094 -0.186 0.000 1.276 109 V CA -0.888 61.341 62.300 -0.117 0.000 0.993 109 V CB 2.105 33.891 31.823 -0.061 0.000 1.076 109 V HN 0.289 nan 8.190 nan 0.000 0.434 110 D N 5.036 125.342 120.400 -0.157 0.000 2.248 110 D HA 0.697 5.340 4.640 0.006 0.000 0.246 110 D C -0.628 175.648 176.300 -0.041 0.000 1.027 110 D CA 0.047 53.943 54.000 -0.173 0.000 0.853 110 D CB 2.037 42.744 40.800 -0.155 0.000 1.243 110 D HN 0.765 nan 8.370 nan 0.000 0.462 111 L N -1.390 119.833 121.223 0.000 0.000 2.422 111 L HA 0.657 5.000 4.340 0.006 0.000 0.264 111 L C -1.166 175.736 176.870 0.054 0.000 0.984 111 L CA -0.954 53.899 54.840 0.021 0.000 0.819 111 L CB 2.557 44.612 42.059 -0.005 0.000 1.330 111 L HN -0.125 nan 8.230 nan 0.000 0.410 112 D N 2.202 122.618 120.400 0.027 0.000 2.412 112 D HA 0.205 4.848 4.640 0.006 0.000 0.224 112 D C 1.243 177.512 176.300 -0.052 0.000 1.093 112 D CA 0.104 54.103 54.000 -0.003 0.000 0.850 112 D CB 2.138 42.930 40.800 -0.014 0.000 1.046 112 D HN 0.862 nan 8.370 nan 0.000 0.507 113 T N 0.466 114.973 114.554 -0.078 0.000 2.580 113 T HA -0.163 4.191 4.350 0.006 0.000 0.265 113 T C 0.997 175.606 174.700 -0.152 0.000 1.063 113 T CA 0.872 62.907 62.100 -0.108 0.000 1.170 113 T CB 0.060 68.845 68.868 -0.138 0.000 0.863 113 T HN 0.324 nan 8.240 nan 0.000 0.418 114 A N 1.997 124.649 122.820 -0.279 0.000 3.030 114 A HA 0.665 4.989 4.320 0.006 0.000 0.335 114 A C -1.921 175.402 177.584 -0.436 0.000 1.089 114 A CA -1.435 50.369 52.037 -0.387 0.000 0.807 114 A CB 1.055 19.622 19.000 -0.722 0.000 1.099 114 A HN 0.247 nan 8.150 nan 0.000 0.474 115 P HA -0.157 nan 4.420 nan 0.000 0.217 115 P C 1.815 179.024 177.300 -0.150 0.000 1.148 115 P CA 1.988 64.985 63.100 -0.171 0.000 0.828 115 P CB 0.309 31.950 31.700 -0.099 0.000 0.783 116 G N -0.746 107.998 108.800 -0.095 0.000 2.450 116 G HA2 -0.211 3.752 3.960 0.006 0.000 0.220 116 G HA3 -0.211 3.752 3.960 0.006 0.000 0.220 116 G C 0.765 175.737 174.900 0.120 0.000 1.130 116 G CA 0.973 46.098 45.100 0.042 0.000 0.760 116 G HN 0.449 nan 8.290 nan 0.000 0.557 117 F N -1.705 118.198 119.950 -0.078 0.000 2.960 117 F HA 0.607 5.137 4.527 0.005 0.000 0.345 117 F C -0.216 175.521 175.800 -0.105 0.000 1.147 117 F CA -0.674 57.274 58.000 -0.087 0.000 1.099 117 F CB 0.168 39.112 39.000 -0.094 0.000 1.219 117 F HN 0.039 nan 8.300 nan 0.000 0.525 118 S N 0.836 116.220 115.700 -0.528 0.000 2.564 118 S HA 0.381 4.854 4.470 0.006 0.000 0.274 118 S C -0.308 174.132 174.600 -0.266 0.000 1.124 118 S CA -0.146 57.818 58.200 -0.394 0.000 0.869 118 S CB 1.281 64.128 63.200 -0.588 0.000 1.105 118 S HN 0.329 nan 8.310 nan 0.000 0.472 119 D N 1.346 121.652 120.400 -0.156 0.000 2.339 119 D HA 0.068 4.712 4.640 0.006 0.000 0.217 119 D C 0.491 176.738 176.300 -0.088 0.000 1.050 119 D CA -0.122 53.815 54.000 -0.105 0.000 0.856 119 D CB -0.112 40.654 40.800 -0.058 0.000 0.922 119 D HN 0.638 nan 8.370 nan 0.000 0.518 120 E N 0.377 120.501 120.200 -0.127 0.000 2.452 120 E HA 0.105 4.458 4.350 0.006 0.000 0.261 120 E C -0.840 175.726 176.600 -0.057 0.000 0.987 120 E CA 0.093 56.426 56.400 -0.111 0.000 0.926 120 E CB 0.459 29.914 29.700 -0.409 0.000 0.934 120 E HN 0.071 nan 8.360 nan 0.000 0.452 121 S N 2.884 118.626 115.700 0.071 0.000 2.549 121 S HA 0.540 5.013 4.470 0.006 0.000 0.280 121 S C -1.500 173.356 174.600 0.427 0.000 1.109 121 S CA -0.752 57.575 58.200 0.211 0.000 0.905 121 S CB 1.618 64.950 63.200 0.220 0.000 1.081 121 S HN 0.324 nan 8.310 nan 0.000 0.477 122 V N 4.156 124.280 119.914 0.350 0.000 2.638 122 V HA 0.579 4.702 4.120 0.006 0.000 0.306 122 V C -0.206 175.832 176.094 -0.092 0.000 1.052 122 V CA -0.882 61.550 62.300 0.221 0.000 0.885 122 V CB 1.751 33.630 31.823 0.093 0.000 0.999 122 V HN 0.868 nan 8.190 nan 0.000 0.424 123 R N 3.609 123.825 120.500 -0.474 0.000 2.255 123 R HA 0.714 5.057 4.340 0.006 0.000 0.326 123 R C -1.486 174.499 176.300 -0.525 0.000 0.986 123 R CA -0.329 55.254 56.100 -0.862 0.000 0.847 123 R CB 1.593 30.905 30.300 -1.647 0.000 1.111 123 R HN 0.522 nan 8.270 nan 0.000 0.452 124 V N 6.103 125.767 119.914 -0.417 0.000 2.370 124 V HA 0.324 4.447 4.120 0.006 0.000 0.279 124 V C -0.718 175.227 176.094 -0.248 0.000 1.029 124 V CA -0.566 61.609 62.300 -0.209 0.000 0.870 124 V CB 0.781 32.542 31.823 -0.103 0.000 0.984 124 V HN 0.670 nan 8.190 nan 0.000 0.451 125 Y N 4.139 124.454 120.300 0.025 0.000 2.403 125 Y HA 0.642 5.194 4.550 0.004 0.000 0.323 125 Y C -0.005 175.891 175.900 -0.007 0.000 1.226 125 Y CA -0.892 57.252 58.100 0.074 0.000 1.235 125 Y CB 1.584 40.227 38.460 0.304 0.000 1.248 125 Y HN 0.522 nan 8.280 nan 0.000 0.489 126 L N 2.465 123.766 121.223 0.131 0.000 2.294 126 L HA 0.805 5.148 4.340 0.006 0.000 0.283 126 L C -0.740 176.017 176.870 -0.188 0.000 1.015 126 L CA -0.614 54.212 54.840 -0.024 0.000 0.831 126 L CB 0.383 42.436 42.059 -0.010 0.000 1.217 126 L HN 0.623 nan 8.230 nan 0.000 0.420 127 A N 3.507 126.084 122.820 -0.404 0.000 2.288 127 A HA 0.818 5.141 4.320 0.006 0.000 0.320 127 A C 0.000 177.339 177.584 -0.409 0.000 1.217 127 A CA 0.077 51.644 52.037 -0.783 0.000 0.840 127 A CB 0.654 18.830 19.000 -1.373 0.000 1.179 127 A HN 0.807 nan 8.150 nan 0.000 0.504 128 T N -1.475 112.880 114.554 -0.331 0.000 2.888 128 T HA 0.706 5.059 4.350 0.006 0.000 0.288 128 T C 0.591 175.226 174.700 -0.107 0.000 1.063 128 T CA -0.147 61.862 62.100 -0.150 0.000 1.010 128 T CB 1.241 70.058 68.868 -0.085 0.000 1.214 128 T HN 2.367 nan 8.240 nan 0.000 0.533 129 G N 0.945 109.719 108.800 -0.043 0.000 2.324 129 G HA2 -0.155 3.808 3.960 0.006 0.000 0.292 129 G HA3 -0.155 3.808 3.960 0.006 0.000 0.292 129 G C -0.147 174.753 174.900 0.000 0.000 1.079 129 G CA -0.001 45.091 45.100 -0.013 0.000 1.026 129 G HN 0.889 nan 8.290 nan 0.000 0.506 130 L N -0.803 120.426 121.223 0.010 0.000 2.439 130 L HA 0.662 5.006 4.340 0.006 0.000 0.269 130 L C 0.833 177.732 176.870 0.050 0.000 1.179 130 L CA -0.436 54.430 54.840 0.044 0.000 0.828 130 L CB 0.950 43.067 42.059 0.097 0.000 1.106 130 L HN 0.358 nan 8.230 nan 0.000 0.467 131 R N 1.184 121.727 120.500 0.072 0.000 2.621 131 R HA 0.296 4.640 4.340 0.006 0.000 0.284 131 R C -1.236 175.113 176.300 0.083 0.000 0.998 131 R CA -0.463 55.675 56.100 0.063 0.000 0.895 131 R CB 1.591 31.928 30.300 0.063 0.000 1.195 131 R HN 0.559 nan 8.270 nan 0.000 0.450 132 E N 2.913 123.154 120.200 0.068 0.000 2.130 132 E HA 0.336 4.689 4.350 0.006 0.000 0.284 132 E C -0.652 175.990 176.600 0.070 0.000 1.018 132 E CA -0.576 55.874 56.400 0.083 0.000 0.817 132 E CB 1.639 31.378 29.700 0.065 0.000 1.078 132 E HN 0.209 nan 8.360 nan 0.000 0.396 133 V N 1.627 121.589 119.914 0.080 0.000 3.164 133 V HA 0.496 4.620 4.120 0.006 0.000 0.313 133 V C 0.695 176.828 176.094 0.066 0.000 1.188 133 V CA -0.934 61.406 62.300 0.067 0.000 1.058 133 V CB 2.023 33.888 31.823 0.069 0.000 1.110 133 V HN 0.802 nan 8.190 nan 0.000 0.453 134 G N 0.497 109.330 108.800 0.055 0.000 2.554 134 G HA2 0.420 4.383 3.960 0.006 0.000 0.238 134 G HA3 0.420 4.383 3.960 0.006 0.000 0.238 134 G C -0.380 174.555 174.900 0.058 0.000 1.259 134 G CA -0.038 45.093 45.100 0.052 0.000 0.843 134 G HN 0.662 nan 8.290 nan 0.000 0.582 135 R N 1.682 122.216 120.500 0.057 0.000 2.534 135 R HA 0.456 4.800 4.340 0.006 0.000 0.301 135 R C -2.160 174.171 176.300 0.051 0.000 0.961 135 R CA -1.254 54.882 56.100 0.060 0.000 0.871 135 R CB 1.384 31.725 30.300 0.068 0.000 1.170 135 R HN 0.412 nan 8.270 nan 0.000 0.446 136 P HA 0.036 nan 4.420 nan 0.000 0.275 136 P C -1.211 176.123 177.300 0.057 0.000 1.270 136 P CA -0.527 62.604 63.100 0.051 0.000 0.791 136 P CB 0.477 32.208 31.700 0.051 0.000 1.089 137 E N 0.018 120.257 120.200 0.065 0.000 2.194 137 E HA 0.433 4.786 4.350 0.006 0.000 0.284 137 E C -0.766 175.901 176.600 0.110 0.000 1.035 137 E CA -0.644 55.790 56.400 0.057 0.000 0.836 137 E CB 0.443 30.169 29.700 0.043 0.000 1.070 137 E HN 0.473 nan 8.360 nan 0.000 0.401 138 A N 4.492 127.353 122.820 0.068 0.000 2.304 138 A HA 0.404 4.728 4.320 0.006 0.000 0.271 138 A C -0.973 176.636 177.584 0.042 0.000 1.091 138 A CA -0.327 51.776 52.037 0.110 0.000 0.812 138 A CB 0.475 19.516 19.000 0.068 0.000 1.056 138 A HN 0.779 nan 8.150 nan 0.000 0.489 139 H N -0.401 118.639 119.070 -0.050 0.000 2.731 139 H HA 0.584 5.143 4.556 0.005 0.000 0.368 139 H C 0.507 175.786 175.328 -0.082 0.000 1.168 139 H CA 0.181 56.130 56.048 -0.164 0.000 1.181 139 H CB 0.879 30.484 29.762 -0.261 0.000 1.743 139 H HN 0.880 nan 8.280 nan 0.000 0.547 140 H N 0.117 119.245 119.070 0.097 0.000 1.452 140 H HA -0.248 4.311 4.556 0.005 0.000 0.090 140 H C 1.348 176.702 175.328 0.043 0.000 0.973 140 H CA 1.362 57.445 56.048 0.059 0.000 1.901 140 H CB -0.667 29.141 29.762 0.077 0.000 2.257 140 H HN 0.821 nan 8.280 nan 0.000 0.961 141 E N 1.650 121.996 120.200 0.243 0.000 2.171 141 E HA -0.185 4.169 4.350 0.006 0.000 0.197 141 E C 1.846 178.512 176.600 0.112 0.000 0.997 141 E CA 1.603 58.097 56.400 0.156 0.000 0.810 141 E CB -0.250 29.544 29.700 0.156 0.000 0.738 141 E HN 0.547 nan 8.360 nan 0.000 0.467 142 E N 0.457 120.729 120.200 0.121 0.000 2.216 142 E HA -0.041 4.312 4.350 0.006 0.000 0.192 142 E C 1.926 178.562 176.600 0.059 0.000 0.988 142 E CA 0.597 57.049 56.400 0.087 0.000 0.834 142 E CB 0.021 29.783 29.700 0.102 0.000 0.772 142 E HN 0.187 nan 8.360 nan 0.000 0.479 143 A N 1.269 124.115 122.820 0.044 0.000 2.168 143 A HA -0.145 4.179 4.320 0.006 0.000 0.215 143 A C 1.812 179.398 177.584 0.003 0.000 1.152 143 A CA 1.078 53.115 52.037 -0.000 0.000 0.716 143 A CB 0.041 19.006 19.000 -0.058 0.000 0.794 143 A HN 0.108 nan 8.150 nan 0.000 0.465 144 D N -0.492 119.918 120.400 0.016 0.000 2.380 144 D HA 0.055 4.698 4.640 0.006 0.000 0.212 144 D C 1.072 177.382 176.300 0.016 0.000 1.021 144 D CA 0.117 54.121 54.000 0.007 0.000 0.884 144 D CB -0.004 40.792 40.800 -0.008 0.000 1.001 144 D HN 0.590 nan 8.370 nan 0.000 0.506 145 M N 1.144 120.756 119.600 0.020 0.000 2.248 145 M HA 0.278 4.762 4.480 0.006 0.000 0.337 145 M C 0.277 176.598 176.300 0.035 0.000 1.121 145 M CA 0.040 55.345 55.300 0.009 0.000 1.155 145 M CB 1.056 33.656 32.600 -0.000 0.000 1.514 145 M HN -0.195 nan 8.290 nan 0.000 0.452 146 T N 0.618 115.199 114.554 0.045 0.000 2.804 146 T HA 0.893 5.246 4.350 0.006 0.000 0.272 146 T C -0.297 174.460 174.700 0.096 0.000 0.986 146 T CA -1.136 61.013 62.100 0.081 0.000 0.999 146 T CB 1.571 70.504 68.868 0.110 0.000 1.307 146 T HN 0.962 nan 8.240 nan 0.000 0.586 147 M N -1.375 118.327 119.600 0.170 0.000 2.644 147 M HA 0.825 5.308 4.480 0.006 0.000 0.273 147 M C -1.084 175.416 176.300 0.335 0.000 1.253 147 M CA -0.850 54.602 55.300 0.253 0.000 0.852 147 M CB 1.909 34.592 32.600 0.138 0.000 1.708 147 M HN 1.061 nan 8.290 nan 0.000 0.471 148 G N 0.348 109.366 108.800 0.364 0.000 2.742 148 G HA2 0.613 4.576 3.960 0.006 0.000 0.296 148 G HA3 0.613 4.576 3.960 0.006 0.000 0.296 148 G C -2.797 172.052 174.900 -0.084 0.000 1.436 148 G CA -0.656 44.523 45.100 0.131 0.000 0.928 148 G HN 0.769 nan 8.290 nan 0.000 0.520 149 W N 0.436 121.603 121.300 -0.222 0.000 2.365 149 W HA 0.678 5.336 4.660 -0.004 0.000 0.316 149 W C -0.841 175.436 176.519 -0.402 0.000 1.164 149 W CA -0.091 57.164 57.345 -0.149 0.000 1.204 149 W CB 1.316 30.725 29.460 -0.085 0.000 1.213 149 W HN 0.380 nan 8.180 nan 0.000 0.539 150 Y N 3.000 123.374 120.300 0.124 0.000 2.442 150 Y HA 0.394 4.943 4.550 -0.001 0.000 0.344 150 Y C -2.136 173.803 175.900 0.065 0.000 0.976 150 Y CA -3.166 54.951 58.100 0.028 0.000 1.040 150 Y CB 1.405 39.807 38.460 -0.097 0.000 1.228 150 Y HN 0.139 nan 8.280 nan 0.000 0.451 151 P HA 0.216 nan 4.420 nan 0.000 0.276 151 P C 0.849 178.217 177.300 0.114 0.000 1.230 151 P CA 0.088 63.264 63.100 0.127 0.000 0.776 151 P CB 0.839 32.585 31.700 0.076 0.000 0.888 152 I N 2.286 122.922 120.570 0.109 0.000 2.185 152 I HA -0.370 3.803 4.170 0.006 0.000 0.246 152 I C 2.083 178.225 176.117 0.042 0.000 1.088 152 I CA 2.048 63.401 61.300 0.089 0.000 1.347 152 I CB -0.560 37.517 38.000 0.127 0.000 1.041 152 I HN 0.416 nan 8.210 nan 0.000 0.415 153 A N 0.145 123.000 122.820 0.059 0.000 1.902 153 A HA -0.258 4.066 4.320 0.006 0.000 0.217 153 A C 2.205 179.734 177.584 -0.092 0.000 1.181 153 A CA 2.000 54.021 52.037 -0.026 0.000 0.623 153 A CB -0.489 18.544 19.000 0.054 0.000 0.818 153 A HN 0.410 nan 8.150 nan 0.000 0.443 154 E N 0.191 120.375 120.200 -0.028 0.000 2.106 154 E HA -0.006 4.347 4.350 0.006 0.000 0.192 154 E C 1.995 178.544 176.600 -0.084 0.000 0.984 154 E CA 1.385 57.765 56.400 -0.033 0.000 0.806 154 E CB -0.437 29.283 29.700 0.033 0.000 0.750 154 E HN 0.460 nan 8.360 nan 0.000 0.458 155 A N 0.740 123.508 122.820 -0.087 0.000 1.902 155 A HA -0.064 4.259 4.320 0.006 0.000 0.217 155 A C 2.423 179.891 177.584 -0.194 0.000 1.181 155 A CA 2.015 53.938 52.037 -0.191 0.000 0.623 155 A CB -0.972 17.940 19.000 -0.147 0.000 0.818 155 A HN 0.374 nan 8.150 nan 0.000 0.443 156 A N -0.356 122.338 122.820 -0.210 0.000 1.898 156 A HA -0.141 4.182 4.320 0.006 0.000 0.216 156 A C 2.252 179.697 177.584 -0.232 0.000 1.181 156 A CA 1.448 53.312 52.037 -0.289 0.000 0.620 156 A CB -0.444 18.172 19.000 -0.640 0.000 0.819 156 A HN 0.529 nan 8.150 nan 0.000 0.442 157 R N -0.738 119.643 120.500 -0.199 0.000 2.115 157 R HA -0.058 4.285 4.340 0.006 0.000 0.230 157 R C 2.391 178.616 176.300 -0.125 0.000 1.111 157 R CA 1.319 57.334 56.100 -0.142 0.000 0.976 157 R CB -0.248 29.988 30.300 -0.107 0.000 0.870 157 R HN 0.501 nan 8.270 nan 0.000 0.445 158 R N 0.049 120.461 120.500 -0.146 0.000 2.096 158 R HA -0.086 4.258 4.340 0.006 0.000 0.235 158 R C 2.253 178.477 176.300 -0.127 0.000 1.127 158 R CA 1.203 57.211 56.100 -0.152 0.000 0.968 158 R CB -0.321 29.835 30.300 -0.241 0.000 0.861 158 R HN 0.052 nan 8.270 nan 0.000 0.440 159 V N 1.143 120.979 119.914 -0.130 0.000 2.261 159 V HA -0.199 3.925 4.120 0.006 0.000 0.246 159 V C 2.020 178.065 176.094 -0.081 0.000 1.047 159 V CA 1.355 63.595 62.300 -0.099 0.000 1.015 159 V CB -0.333 31.431 31.823 -0.098 0.000 0.642 159 V HN 0.279 nan 8.190 nan 0.000 0.446 160 L N -0.010 121.160 121.223 -0.088 0.000 2.633 160 L HA 0.004 4.348 4.340 0.006 0.000 0.235 160 L C 2.117 178.952 176.870 -0.060 0.000 1.163 160 L CA 1.474 56.272 54.840 -0.071 0.000 0.859 160 L CB -1.271 40.742 42.059 -0.077 0.000 0.973 160 L HN 0.377 nan 8.230 nan 0.000 0.451 161 R N -0.791 119.671 120.500 -0.063 0.000 2.437 161 R HA 0.193 4.536 4.340 0.006 0.000 0.257 161 R C 1.198 177.472 176.300 -0.043 0.000 0.927 161 R CA 0.667 56.737 56.100 -0.051 0.000 1.078 161 R CB 0.442 30.709 30.300 -0.056 0.000 1.161 161 R HN 0.263 nan 8.270 nan 0.000 0.529 162 G N 1.213 109.986 108.800 -0.046 0.000 2.162 162 G HA2 -0.296 3.668 3.960 0.006 0.000 0.260 162 G HA3 -0.296 3.668 3.960 0.006 0.000 0.260 162 G C 0.427 175.312 174.900 -0.025 0.000 0.976 162 G CA 0.608 45.686 45.100 -0.037 0.000 0.655 162 G HN 0.536 nan 8.290 nan 0.000 0.533 163 E N -0.664 119.516 120.200 -0.033 0.000 2.371 163 E HA 0.232 4.585 4.350 0.006 0.000 0.194 163 E C 0.838 177.448 176.600 0.017 0.000 1.012 163 E CA 0.438 56.832 56.400 -0.011 0.000 0.860 163 E CB 0.472 30.134 29.700 -0.063 0.000 0.811 163 E HN 0.617 nan 8.360 nan 0.000 0.502 164 I N 1.278 121.833 120.570 -0.024 0.000 2.439 164 I HA 0.066 4.239 4.170 0.006 0.000 0.285 164 I C 0.485 176.589 176.117 -0.021 0.000 1.021 164 I CA -0.408 60.891 61.300 -0.003 0.000 1.091 164 I CB 2.059 40.020 38.000 -0.065 0.000 1.242 164 I HN -0.152 nan 8.210 nan 0.000 0.439 165 V N 1.234 121.136 119.914 -0.019 0.000 3.485 165 V HA 0.235 4.358 4.120 0.006 0.000 0.280 165 V C 0.802 176.864 176.094 -0.055 0.000 1.495 165 V CA -0.225 62.041 62.300 -0.058 0.000 1.018 165 V CB 0.135 31.893 31.823 -0.110 0.000 0.818 165 V HN 0.780 nan 8.190 nan 0.000 0.436 166 N N 2.800 121.484 118.700 -0.027 0.000 2.440 166 N HA -0.032 4.711 4.740 0.006 0.000 0.265 166 N C 1.569 177.078 175.510 -0.002 0.000 1.239 166 N CA 1.134 54.182 53.050 -0.004 0.000 0.909 166 N CB 1.732 40.232 38.487 0.023 0.000 1.066 166 N HN 0.614 nan 8.380 nan 0.000 0.474 167 S N 4.385 120.086 115.700 0.001 0.000 2.400 167 S HA -0.170 4.303 4.470 0.006 0.000 0.232 167 S C 1.915 176.513 174.600 -0.004 0.000 1.025 167 S CA 0.818 59.015 58.200 -0.004 0.000 0.993 167 S CB -0.272 62.926 63.200 -0.004 0.000 0.808 167 S HN 0.661 nan 8.310 nan 0.000 0.478 168 I N 2.033 122.606 120.570 0.005 0.000 2.286 168 I HA -0.024 4.149 4.170 0.006 0.000 0.245 168 I C 3.025 179.144 176.117 0.003 0.000 1.104 168 I CA 1.058 62.361 61.300 0.006 0.000 1.397 168 I CB -0.561 37.452 38.000 0.021 0.000 1.072 168 I HN 0.421 nan 8.210 nan 0.000 0.417 169 A N 0.771 123.596 122.820 0.008 0.000 1.930 169 A HA -0.109 4.214 4.320 0.006 0.000 0.217 169 A C 2.319 179.893 177.584 -0.016 0.000 1.175 169 A CA 1.267 53.305 52.037 0.002 0.000 0.627 169 A CB -0.721 18.288 19.000 0.016 0.000 0.815 169 A HN 0.352 nan 8.150 nan 0.000 0.443 170 I N -0.340 120.219 120.570 -0.018 0.000 2.179 170 I HA -0.280 3.894 4.170 0.006 0.000 0.242 170 I C 3.013 179.118 176.117 -0.021 0.000 1.088 170 I CA 1.052 62.336 61.300 -0.028 0.000 1.357 170 I CB -0.360 37.623 38.000 -0.027 0.000 1.051 170 I HN 0.371 nan 8.210 nan 0.000 0.409 171 A N 0.890 123.701 122.820 -0.015 0.000 1.865 171 A HA -0.159 4.165 4.320 0.006 0.000 0.217 171 A C 2.429 180.007 177.584 -0.010 0.000 1.191 171 A CA 2.074 54.103 52.037 -0.013 0.000 0.623 171 A CB -1.531 17.459 19.000 -0.017 0.000 0.826 171 A HN 0.461 nan 8.150 nan 0.000 0.444 172 G N -0.843 107.949 108.800 -0.012 0.000 2.418 172 G HA2 -0.083 3.880 3.960 0.006 0.000 0.217 172 G HA3 -0.083 3.880 3.960 0.006 0.000 0.217 172 G C 1.527 176.428 174.900 0.001 0.000 1.158 172 G CA 1.211 46.306 45.100 -0.009 0.000 0.771 172 G HN 0.316 nan 8.290 nan 0.000 0.545 173 V N 0.931 120.840 119.914 -0.009 0.000 2.295 173 V HA -0.099 4.025 4.120 0.006 0.000 0.246 173 V C 2.894 179.001 176.094 0.022 0.000 1.049 173 V CA 1.462 63.756 62.300 -0.010 0.000 1.024 173 V CB -0.367 31.424 31.823 -0.053 0.000 0.648 173 V HN 0.339 nan 8.190 nan 0.000 0.447 174 L N -0.249 120.982 121.223 0.014 0.000 2.217 174 L HA -0.077 4.266 4.340 0.006 0.000 0.211 174 L C 2.647 179.567 176.870 0.084 0.000 1.107 174 L CA 1.235 56.106 54.840 0.051 0.000 0.783 174 L CB -0.762 41.304 42.059 0.012 0.000 0.919 174 L HN 0.368 nan 8.230 nan 0.000 0.442 175 A N -0.360 122.490 122.820 0.051 0.000 1.872 175 A HA -0.154 4.169 4.320 0.006 0.000 0.214 175 A C 2.371 179.990 177.584 0.058 0.000 1.187 175 A CA 1.634 53.701 52.037 0.049 0.000 0.614 175 A CB -0.798 18.215 19.000 0.021 0.000 0.826 175 A HN 0.175 nan 8.150 nan 0.000 0.442 176 V N -0.439 119.507 119.914 0.055 0.000 2.515 176 V HA -0.210 3.913 4.120 0.006 0.000 0.250 176 V C 2.369 178.510 176.094 0.079 0.000 1.058 176 V CA 2.807 65.138 62.300 0.053 0.000 1.064 176 V CB -0.788 31.061 31.823 0.042 0.000 0.675 176 V HN 0.816 nan 8.190 nan 0.000 0.461 177 H N 0.941 120.015 119.070 0.007 0.000 2.353 177 H HA -0.061 4.492 4.556 -0.005 0.000 0.300 177 H C 2.093 177.434 175.328 0.022 0.000 1.090 177 H CA 2.166 58.217 56.048 0.005 0.000 1.327 177 H CB -0.371 29.381 29.762 -0.016 0.000 1.383 177 H HN 0.457 nan 8.280 nan 0.000 0.508 178 A N -0.204 122.598 122.820 -0.030 0.000 1.972 178 A HA -0.079 4.244 4.320 0.006 0.000 0.219 178 A C 2.659 180.269 177.584 0.045 0.000 1.169 178 A CA 1.543 53.574 52.037 -0.010 0.000 0.635 178 A CB -0.743 18.336 19.000 0.132 0.000 0.810 178 A HN 0.339 nan 8.150 nan 0.000 0.446 179 V N 0.392 120.323 119.914 0.028 0.000 2.379 179 V HA -0.183 3.940 4.120 0.006 0.000 0.245 179 V C 2.925 179.015 176.094 -0.006 0.000 1.044 179 V CA 2.271 64.584 62.300 0.021 0.000 1.036 179 V CB -1.195 30.639 31.823 0.018 0.000 0.664 179 V HN 0.819 nan 8.190 nan 0.000 0.453 180 T N -1.548 112.989 114.554 -0.027 0.000 3.007 180 T HA -0.137 4.216 4.350 0.006 0.000 0.270 180 T C 1.504 176.167 174.700 -0.062 0.000 1.107 180 T CA 1.539 63.621 62.100 -0.029 0.000 1.118 180 T CB -0.574 68.293 68.868 -0.000 0.000 0.889 180 T HN 0.604 nan 8.240 nan 0.000 0.506 181 T N -2.291 112.193 114.554 -0.117 0.000 3.122 181 T HA 0.487 4.841 4.350 0.006 0.000 0.250 181 T C 1.762 176.455 174.700 -0.012 0.000 1.067 181 T CA 0.286 62.322 62.100 -0.107 0.000 0.966 181 T CB -0.427 68.308 68.868 -0.221 0.000 1.002 181 T HN 0.818 nan 8.240 nan 0.000 0.542 182 G N 0.962 109.765 108.800 0.005 0.000 2.155 182 G HA2 -0.333 3.630 3.960 0.006 0.000 0.257 182 G HA3 -0.333 3.630 3.960 0.006 0.000 0.257 182 G C 0.266 175.196 174.900 0.050 0.000 0.983 182 G CA 0.342 45.453 45.100 0.018 0.000 0.676 182 G HN 0.532 nan 8.290 nan 0.000 0.528 183 F N 1.165 121.075 119.950 -0.066 0.000 2.187 183 F HA 0.563 5.092 4.527 0.004 0.000 0.295 183 F C 1.522 177.300 175.800 -0.037 0.000 1.091 183 F CA 1.889 59.858 58.000 -0.051 0.000 1.308 183 F CB 0.070 39.034 39.000 -0.060 0.000 1.030 183 F HN 0.546 nan 8.300 nan 0.000 0.487 184 A N -0.530 122.282 122.820 -0.013 0.000 2.483 184 A HA 0.714 5.037 4.320 0.006 0.000 0.286 184 A C -1.264 176.297 177.584 -0.038 0.000 1.207 184 A CA -0.726 51.260 52.037 -0.085 0.000 0.764 184 A CB 1.203 20.209 19.000 0.011 0.000 1.341 184 A HN 0.117 nan 8.150 nan 0.000 0.428 185 Q N -0.190 119.585 119.800 -0.043 0.000 2.387 185 Q HA 0.559 4.902 4.340 0.006 0.000 0.273 185 Q C -2.516 173.477 176.000 -0.013 0.000 1.089 185 Q CA -1.640 54.148 55.803 -0.025 0.000 0.824 185 Q CB 1.058 29.776 28.738 -0.033 0.000 1.367 185 Q HN 0.517 nan 8.270 nan 0.000 0.443 186 P HA 0.313 nan 4.420 nan 0.000 0.275 186 P C -0.653 176.649 177.300 0.003 0.000 1.270 186 P CA -0.292 62.810 63.100 0.002 0.000 0.791 186 P CB 0.733 32.439 31.700 0.010 0.000 1.089 187 R N -0.355 120.151 120.500 0.010 0.000 2.837 187 R HA 0.485 4.828 4.340 0.006 0.000 0.271 187 R C -2.589 173.731 176.300 0.033 0.000 0.993 187 R CA -2.064 54.042 56.100 0.011 0.000 0.931 187 R CB 1.249 31.547 30.300 -0.004 0.000 1.206 187 R HN 0.282 nan 8.270 nan 0.000 0.474 188 P HA 0.012 nan 4.420 nan 0.000 0.267 188 P C 0.502 177.838 177.300 0.061 0.000 1.200 188 P CA 0.107 63.232 63.100 0.043 0.000 0.772 188 P CB 0.564 32.281 31.700 0.029 0.000 0.855 189 L N 1.780 123.048 121.223 0.074 0.000 2.191 189 L HA -0.182 4.161 4.340 0.006 0.000 0.212 189 L C 1.095 178.011 176.870 0.076 0.000 1.103 189 L CA 1.643 56.542 54.840 0.099 0.000 0.769 189 L CB -0.668 41.398 42.059 0.013 0.000 0.908 189 L HN 0.490 nan 8.230 nan 0.000 0.438 190 D N -2.273 118.155 120.400 0.047 0.000 2.344 190 D HA -0.033 4.610 4.640 0.006 0.000 0.242 190 D C 0.475 176.815 176.300 0.067 0.000 1.159 190 D CA -0.057 53.977 54.000 0.058 0.000 0.859 190 D CB -0.429 40.394 40.800 0.038 0.000 0.925 190 D HN -0.060 nan 8.370 nan 0.000 0.510 191 T N 1.569 116.160 114.554 0.063 0.000 2.901 191 T HA 0.062 4.415 4.350 0.006 0.000 0.301 191 T C 0.391 175.144 174.700 0.089 0.000 1.012 191 T CA -0.536 61.596 62.100 0.053 0.000 1.135 191 T CB 0.615 69.496 68.868 0.021 0.000 0.936 191 T HN 0.362 nan 8.240 nan 0.000 0.539 192 E N 2.319 122.575 120.200 0.094 0.000 2.414 192 E HA -0.015 4.338 4.350 0.006 0.000 0.263 192 E C -0.793 175.933 176.600 0.210 0.000 1.000 192 E CA -0.538 55.944 56.400 0.136 0.000 0.914 192 E CB 0.509 30.267 29.700 0.098 0.000 0.948 192 E HN 0.552 nan 8.360 nan 0.000 0.444 193 W N 6.992 128.304 121.300 0.019 0.000 2.347 193 W HA 0.308 4.973 4.660 0.008 0.000 0.321 193 W C 0.232 176.760 176.519 0.014 0.000 0.971 193 W CA -1.979 55.373 57.345 0.011 0.000 1.508 193 W CB -0.482 28.991 29.460 0.021 0.000 1.299 193 W HN 0.730 nan 8.180 nan 0.000 0.399 194 I N 2.546 123.254 120.570 0.230 0.000 2.151 194 I HA -0.307 3.866 4.170 0.006 0.000 0.243 194 I C 1.248 177.337 176.117 -0.047 0.000 1.080 194 I CA 1.597 62.941 61.300 0.073 0.000 1.339 194 I CB -0.056 37.990 38.000 0.077 0.000 1.039 194 I HN 0.135 nan 8.210 nan 0.000 0.409 195 D N 0.844 121.202 120.400 -0.070 0.000 2.427 195 D HA 0.051 4.695 4.640 0.006 0.000 0.224 195 D C 0.652 176.689 176.300 -0.438 0.000 1.157 195 D CA -0.111 53.788 54.000 -0.169 0.000 0.828 195 D CB -0.116 40.660 40.800 -0.039 0.000 0.974 195 D HN 0.246 nan 8.370 nan 0.000 0.498 196 R N 2.374 122.311 120.500 -0.939 0.000 2.480 196 R HA 0.075 4.418 4.340 0.006 0.000 0.303 196 R C -2.399 173.557 176.300 -0.573 0.000 0.985 196 R CA -0.870 54.418 56.100 -1.353 0.000 1.051 196 R CB 0.286 29.610 30.300 -1.627 0.000 0.935 196 R HN -0.203 nan 8.270 nan 0.000 0.410 197 P HA -0.018 nan 4.420 nan 0.000 0.267 197 P C -0.151 177.097 177.300 -0.086 0.000 1.200 197 P CA 0.219 63.239 63.100 -0.133 0.000 0.772 197 P CB 1.045 32.745 31.700 -0.000 0.000 0.855 198 T N -2.064 112.470 114.554 -0.033 0.000 3.098 198 T HA 0.236 4.589 4.350 0.006 0.000 0.256 198 T C 1.591 176.303 174.700 0.020 0.000 0.921 198 T CA 0.486 62.581 62.100 -0.009 0.000 0.916 198 T CB -0.658 68.189 68.868 -0.036 0.000 1.246 198 T HN 0.190 nan 8.240 nan 0.000 0.511 199 A N 1.838 124.673 122.820 0.025 0.000 1.859 199 A HA 0.003 4.327 4.320 0.006 0.000 0.218 199 A C 1.932 179.552 177.584 0.060 0.000 1.209 199 A CA 1.963 54.023 52.037 0.038 0.000 0.639 199 A CB -1.366 17.662 19.000 0.047 0.000 0.835 199 A HN 0.435 nan 8.150 nan 0.000 0.450 200 F N 0.684 120.578 119.950 -0.093 0.000 2.102 200 F HA -0.056 4.474 4.527 0.006 0.000 0.298 200 F C 2.620 178.333 175.800 -0.146 0.000 1.105 200 F CA 1.148 59.038 58.000 -0.184 0.000 1.239 200 F CB -0.592 38.188 39.000 -0.366 0.000 0.991 200 F HN 0.253 nan 8.300 nan 0.000 0.474 201 A N 0.114 122.944 122.820 0.018 0.000 1.933 201 A HA -0.063 4.260 4.320 0.006 0.000 0.218 201 A C 2.364 179.923 177.584 -0.041 0.000 1.175 201 A CA 1.679 53.767 52.037 0.085 0.000 0.628 201 A CB -1.504 17.629 19.000 0.221 0.000 0.814 201 A HN 0.451 nan 8.150 nan 0.000 0.444 202 A N -0.462 122.332 122.820 -0.043 0.000 2.067 202 A HA -0.108 4.215 4.320 0.006 0.000 0.219 202 A C 2.136 179.662 177.584 -0.097 0.000 1.158 202 A CA 1.251 53.257 52.037 -0.053 0.000 0.661 202 A CB -0.447 18.535 19.000 -0.030 0.000 0.801 202 A HN 0.561 nan 8.150 nan 0.000 0.452 203 R N -0.708 119.688 120.500 -0.173 0.000 2.096 203 R HA -0.076 4.267 4.340 0.006 0.000 0.240 203 R C 0.982 177.176 176.300 -0.175 0.000 1.139 203 R CA 1.267 57.246 56.100 -0.202 0.000 0.952 203 R CB -0.119 29.971 30.300 -0.349 0.000 0.854 203 R HN 0.410 nan 8.270 nan 0.000 0.436 204 R N 0.000 120.385 120.500 -0.192 0.000 2.786 204 R HA 0.000 4.343 4.340 0.006 0.000 0.208 204 R CA 0.000 56.022 56.100 -0.130 0.000 0.921 204 R CB 0.000 30.217 30.300 -0.139 0.000 0.687 204 R HN 0.000 nan 8.270 nan 0.000 0.535