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 1png_1_A DATA FIRST_RESID 5 DATA SEQUENCE NTVNIKTFDK VKNAFGDGLS QSAEGTFTFP ADVTTVKTIK MFIKNEcPNK DATA SEQUENCE TcDEWDRYAN VYVKNKTTGE WYEIGRFITP YWVGTEKLPR GLEIDVTDFK DATA SEQUENCE SLLSGNTELK IYTETWLAKG REYSVDFDIV YGTPDYKYSA VVPVIQYNKS DATA SEQUENCE SIDGVPYGKA HTLGLKKNIQ LPTNTEKAYL RTTISGWGHA KPYDAGSRGc DATA SEQUENCE AEWcFRTHTI AINNANTFQH QLGALGcSAN PINNQSPGNW APDRAGWcPG DATA SEQUENCE MAVPTRIDVL NNSLTGSTFS YEYKFQSWTN NGTNGDAFYA ISSFVIAKSN DATA SEQUENCE TPISAPVVTN 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 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.654 175.510 0.239 0.000 1.280 5 N CA 0.000 53.148 53.050 0.164 0.000 0.885 5 N CB 0.000 38.569 38.487 0.136 0.000 1.341 6 T N 1.885 116.546 114.554 0.178 0.000 2.906 6 T HA 0.444 4.794 4.350 0.000 0.000 0.302 6 T C -0.918 173.872 174.700 0.149 0.000 1.002 6 T CA -0.399 61.790 62.100 0.148 0.000 0.988 6 T CB 1.019 69.938 68.868 0.085 0.000 0.972 6 T HN 0.262 nan 8.240 nan 0.000 0.447 7 V N 3.957 123.988 119.914 0.194 0.000 2.472 7 V HA 0.493 4.613 4.120 0.000 0.000 0.290 7 V C 0.109 176.262 176.094 0.098 0.000 1.037 7 V CA -0.881 61.517 62.300 0.163 0.000 0.908 7 V CB 1.702 33.692 31.823 0.279 0.000 0.985 7 V HN 0.818 nan 8.190 nan 0.000 0.454 8 N N 4.211 122.947 118.700 0.059 0.000 2.400 8 N HA 0.509 5.249 4.740 0.000 0.000 0.288 8 N C -1.206 174.307 175.510 0.005 0.000 1.024 8 N CA -0.512 52.566 53.050 0.046 0.000 0.894 8 N CB 0.988 39.486 38.487 0.018 0.000 1.173 8 N HN 0.456 nan 8.380 nan 0.000 0.487 9 I N 2.914 123.481 120.570 -0.006 0.000 2.382 9 I HA 0.275 4.445 4.170 0.000 0.000 0.286 9 I C -0.029 176.056 176.117 -0.054 0.000 1.002 9 I CA -0.640 60.576 61.300 -0.140 0.000 1.135 9 I CB 1.277 38.976 38.000 -0.502 0.000 1.288 9 I HN 0.486 nan 8.210 nan 0.000 0.448 10 K N 4.080 124.436 120.400 -0.073 0.000 2.234 10 K HA 0.373 4.693 4.320 0.000 0.000 0.282 10 K C 0.814 177.313 176.600 -0.168 0.000 1.039 10 K CA -0.119 56.133 56.287 -0.058 0.000 0.928 10 K CB 1.569 34.048 32.500 -0.036 0.000 1.039 10 K HN 0.731 nan 8.250 nan 0.000 0.470 11 T N -1.007 113.399 114.554 -0.248 0.000 3.010 11 T HA 0.216 4.566 4.350 0.000 0.000 0.252 11 T C 0.007 174.029 174.700 -1.131 0.000 0.963 11 T CA -0.112 61.477 62.100 -0.852 0.000 0.952 11 T CB 0.169 68.641 68.868 -0.660 0.000 1.182 11 T HN 0.280 nan 8.240 nan 0.000 0.495 12 F N 1.682 121.433 119.950 -0.331 0.000 2.561 12 F HA 0.632 5.159 4.527 -0.000 0.000 0.313 12 F C -1.303 174.472 175.800 -0.042 0.000 1.126 12 F CA -1.515 56.396 58.000 -0.149 0.000 0.918 12 F CB 2.186 41.161 39.000 -0.041 0.000 1.199 12 F HN -0.012 nan 8.300 nan 0.000 0.444 13 D N 3.791 124.322 120.400 0.219 0.000 2.454 13 D HA 0.302 4.942 4.640 0.000 0.000 0.247 13 D C -0.644 175.732 176.300 0.127 0.000 1.129 13 D CA -0.400 53.679 54.000 0.132 0.000 0.877 13 D CB 0.476 41.334 40.800 0.096 0.000 1.082 13 D HN 0.537 nan 8.370 nan 0.000 0.537 14 K N 0.939 121.399 120.400 0.100 0.000 3.257 14 K HA -0.154 4.166 4.320 0.000 0.000 0.270 14 K C -0.255 176.387 176.600 0.070 0.000 0.984 14 K CA 0.212 56.535 56.287 0.061 0.000 0.739 14 K CB -1.261 31.260 32.500 0.035 0.000 1.351 14 K HN 0.305 nan 8.250 nan 0.000 0.463 15 V N 0.808 120.783 119.914 0.100 0.000 2.686 15 V HA 0.287 4.407 4.120 0.000 0.000 0.295 15 V C 0.198 176.312 176.094 0.034 0.000 1.057 15 V CA -0.234 62.117 62.300 0.085 0.000 1.012 15 V CB 1.496 33.366 31.823 0.078 0.000 1.006 15 V HN 0.330 nan 8.190 nan 0.000 0.477 16 K N 4.726 125.136 120.400 0.017 0.000 2.292 16 K HA 0.467 4.787 4.320 0.000 0.000 0.257 16 K C -0.606 175.988 176.600 -0.011 0.000 0.940 16 K CA -0.411 55.867 56.287 -0.015 0.000 0.811 16 K CB 0.952 33.438 32.500 -0.025 0.000 1.120 16 K HN 0.844 nan 8.250 nan 0.000 0.428 17 N N 2.205 120.896 118.700 -0.015 0.000 2.469 17 N HA 0.438 5.178 4.740 0.000 0.000 0.253 17 N C -1.459 174.008 175.510 -0.072 0.000 0.970 17 N CA -0.529 52.491 53.050 -0.049 0.000 0.940 17 N CB 1.828 40.280 38.487 -0.059 0.000 1.128 17 N HN 0.566 nan 8.380 nan 0.000 0.503 18 A N 1.852 124.643 122.820 -0.048 0.000 2.569 18 A HA 0.737 5.057 4.320 0.000 0.000 0.290 18 A C -1.889 175.734 177.584 0.065 0.000 1.136 18 A CA -0.525 51.507 52.037 -0.009 0.000 0.710 18 A CB 1.270 20.270 19.000 -0.001 0.000 1.303 18 A HN 0.549 nan 8.150 nan 0.000 0.413 19 F N -0.013 119.894 119.950 -0.072 0.000 2.540 19 F HA 0.727 5.255 4.527 0.001 0.000 0.317 19 F C 0.301 176.118 175.800 0.029 0.000 1.104 19 F CA 0.694 58.677 58.000 -0.028 0.000 0.913 19 F CB 2.023 41.019 39.000 -0.008 0.000 1.170 19 F HN 1.584 nan 8.300 nan 0.000 0.450 20 G N 4.683 113.051 108.800 -0.719 0.000 2.369 20 G HA2 -0.013 3.947 3.960 0.000 0.000 0.307 20 G HA3 -0.013 3.947 3.960 0.000 0.000 0.307 20 G C -0.598 174.082 174.900 -0.367 0.000 1.327 20 G CA -0.188 44.600 45.100 -0.520 0.000 0.963 20 G HN 0.659 nan 8.290 nan 0.000 0.590 21 D N -0.390 119.871 120.400 -0.231 0.000 2.097 21 D HA 0.010 4.650 4.640 0.000 0.000 0.195 21 D C 2.112 178.358 176.300 -0.090 0.000 0.989 21 D CA 2.301 56.213 54.000 -0.148 0.000 0.827 21 D CB -0.505 40.238 40.800 -0.096 0.000 0.966 21 D HN 0.938 nan 8.370 nan 0.000 0.456 22 G N 0.081 108.842 108.800 -0.065 0.000 3.814 22 G HA2 0.436 4.396 3.960 0.000 0.000 0.293 22 G HA3 0.436 4.396 3.960 0.000 0.000 0.293 22 G C 0.013 174.895 174.900 -0.030 0.000 1.243 22 G CA -0.285 44.794 45.100 -0.036 0.000 1.053 22 G HN 0.195 nan 8.290 nan 0.000 0.562 23 L N -0.576 120.619 121.223 -0.046 0.000 2.350 23 L HA 0.736 5.076 4.340 0.000 0.000 0.260 23 L C -0.476 176.386 176.870 -0.013 0.000 1.015 23 L CA -0.964 53.858 54.840 -0.029 0.000 0.821 23 L CB 2.518 44.554 42.059 -0.039 0.000 1.370 23 L HN 0.055 nan 8.230 nan 0.000 0.416 24 S N -0.761 114.942 115.700 0.005 0.000 2.541 24 S HA 0.304 4.774 4.470 0.000 0.000 0.280 24 S C 0.038 174.636 174.600 -0.004 0.000 1.112 24 S CA -0.484 57.728 58.200 0.020 0.000 0.925 24 S CB 2.070 65.284 63.200 0.023 0.000 1.067 24 S HN 0.715 nan 8.310 nan 0.000 0.479 25 Q N 1.137 120.931 119.800 -0.010 0.000 2.435 25 Q HA 0.077 4.417 4.340 0.000 0.000 0.207 25 Q C 0.313 176.233 176.000 -0.134 0.000 0.956 25 Q CA 0.481 56.191 55.803 -0.154 0.000 0.917 25 Q CB 0.198 28.790 28.738 -0.244 0.000 0.997 25 Q HN 0.685 nan 8.270 nan 0.000 0.497 26 S N -1.049 114.657 115.700 0.010 0.000 2.568 26 S HA 0.819 5.289 4.470 0.000 0.000 0.293 26 S C -0.914 173.676 174.600 -0.017 0.000 1.089 26 S CA -0.894 57.317 58.200 0.019 0.000 0.945 26 S CB 2.384 65.623 63.200 0.065 0.000 1.077 26 S HN 0.111 nan 8.310 nan 0.000 0.485 27 A N 1.396 124.185 122.820 -0.050 0.000 2.435 27 A HA 0.869 5.189 4.320 0.000 0.000 0.304 27 A C -0.767 176.899 177.584 0.136 0.000 1.064 27 A CA -0.760 51.286 52.037 0.015 0.000 0.727 27 A CB 1.373 20.337 19.000 -0.061 0.000 1.284 27 A HN 0.881 nan 8.150 nan 0.000 0.415 28 E N -0.449 119.934 120.200 0.305 0.000 2.392 28 E HA 0.731 5.081 4.350 0.000 0.000 0.269 28 E C -0.270 176.620 176.600 0.482 0.000 0.924 28 E CA -0.753 55.911 56.400 0.440 0.000 0.784 28 E CB 2.675 32.545 29.700 0.283 0.000 1.292 28 E HN 1.116 nan 8.360 nan 0.000 0.447 29 G N 0.061 109.083 108.800 0.370 0.000 2.547 29 G HA2 0.428 4.388 3.960 0.000 0.000 0.291 29 G HA3 0.428 4.388 3.960 0.000 0.000 0.291 29 G C -1.346 173.273 174.900 -0.468 0.000 1.471 29 G CA -0.611 44.472 45.100 -0.029 0.000 0.798 29 G HN 0.283 nan 8.290 nan 0.000 0.504 30 T N 0.877 114.904 114.554 -0.879 0.000 2.797 30 T HA 0.715 5.065 4.350 0.000 0.000 0.279 30 T C -1.073 172.833 174.700 -1.324 0.000 0.991 30 T CA -0.020 61.622 62.100 -0.762 0.000 0.979 30 T CB 0.701 69.356 68.868 -0.354 0.000 0.943 30 T HN 0.317 nan 8.240 nan 0.000 0.444 31 F N 0.468 120.418 119.950 -0.001 0.000 2.603 31 F HA 0.519 5.046 4.527 0.001 0.000 0.317 31 F C 0.581 176.421 175.800 0.066 0.000 1.066 31 F CA -1.120 56.880 58.000 -0.000 0.000 0.941 31 F CB 1.694 40.676 39.000 -0.031 0.000 1.291 31 F HN 0.265 nan 8.300 nan 0.000 0.472 32 T N 2.549 117.187 114.554 0.139 0.000 2.743 32 T HA 0.503 4.853 4.350 0.000 0.000 0.292 32 T C -0.942 173.783 174.700 0.041 0.000 0.972 32 T CA -0.185 61.975 62.100 0.100 0.000 0.967 32 T CB -0.100 68.789 68.868 0.034 0.000 0.926 32 T HN 0.185 nan 8.240 nan 0.000 0.459 33 F N 3.620 123.567 119.950 -0.004 0.000 2.458 33 F HA 0.461 4.988 4.527 -0.000 0.000 0.330 33 F C -1.978 173.830 175.800 0.014 0.000 1.082 33 F CA -2.513 55.478 58.000 -0.015 0.000 0.995 33 F CB 1.127 40.085 39.000 -0.069 0.000 1.170 33 F HN 0.334 nan 8.300 nan 0.000 0.478 34 P HA 0.007 nan 4.420 nan 0.000 0.265 34 P C -0.249 177.145 177.300 0.157 0.000 1.187 34 P CA 0.441 63.640 63.100 0.165 0.000 0.766 34 P CB 0.750 32.586 31.700 0.226 0.000 0.820 35 A N 2.571 125.452 122.820 0.102 0.000 1.897 35 A HA -0.096 4.224 4.320 0.000 0.000 0.215 35 A C 0.916 178.548 177.584 0.081 0.000 1.181 35 A CA 1.309 53.392 52.037 0.078 0.000 0.620 35 A CB -0.815 18.215 19.000 0.049 0.000 0.821 35 A HN 0.581 nan 8.150 nan 0.000 0.443 36 D N -0.618 119.836 120.400 0.089 0.000 2.295 36 D HA 0.332 4.973 4.640 0.000 0.000 0.248 36 D C 0.599 176.982 176.300 0.139 0.000 1.154 36 D CA 0.441 54.494 54.000 0.089 0.000 0.857 36 D CB 1.322 42.157 40.800 0.057 0.000 1.117 36 D HN 0.200 nan 8.370 nan 0.000 0.468 37 V N 1.073 121.045 119.914 0.097 0.000 3.380 37 V HA 0.135 4.255 4.120 0.000 0.000 0.307 37 V C 1.556 177.667 176.094 0.029 0.000 1.434 37 V CA 0.494 62.848 62.300 0.090 0.000 1.075 37 V CB -0.416 31.437 31.823 0.050 0.000 0.954 37 V HN 0.626 nan 8.190 nan 0.000 0.444 38 T N -0.984 113.564 114.554 -0.011 0.000 2.881 38 T HA -0.168 4.182 4.350 0.000 0.000 0.270 38 T C 1.499 176.154 174.700 -0.075 0.000 1.068 38 T CA 2.127 64.145 62.100 -0.137 0.000 1.131 38 T CB -0.830 67.929 68.868 -0.182 0.000 0.871 38 T HN 0.761 nan 8.240 nan 0.000 0.479 39 T N -0.688 113.893 114.554 0.044 0.000 3.176 39 T HA 0.450 4.800 4.350 0.000 0.000 0.263 39 T C 0.272 175.057 174.700 0.142 0.000 1.021 39 T CA -0.572 61.581 62.100 0.089 0.000 0.905 39 T CB -0.288 68.650 68.868 0.117 0.000 1.057 39 T HN 0.172 nan 8.240 nan 0.000 0.558 40 V N 2.459 122.417 119.914 0.073 0.000 2.470 40 V HA 0.232 4.352 4.120 0.000 0.000 0.276 40 V C 1.289 177.360 176.094 -0.039 0.000 1.040 40 V CA -0.007 62.259 62.300 -0.057 0.000 1.008 40 V CB 0.983 32.741 31.823 -0.108 0.000 0.990 40 V HN 0.432 nan 8.190 nan 0.000 0.477 41 K N 2.360 122.733 120.400 -0.045 0.000 2.128 41 K HA 0.137 4.457 4.320 0.000 0.000 0.202 41 K C 0.317 176.909 176.600 -0.013 0.000 1.050 41 K CA 0.814 57.093 56.287 -0.013 0.000 0.966 41 K CB 0.322 32.823 32.500 0.001 0.000 0.759 41 K HN 0.723 nan 8.250 nan 0.000 0.454 42 T N 0.106 114.640 114.554 -0.034 0.000 2.932 42 T HA 0.469 4.819 4.350 0.000 0.000 0.318 42 T C -1.138 173.555 174.700 -0.011 0.000 1.265 42 T CA -0.655 61.438 62.100 -0.011 0.000 1.036 42 T CB 1.954 70.825 68.868 0.004 0.000 1.209 42 T HN -0.049 nan 8.240 nan 0.000 0.484 43 I N 2.799 123.387 120.570 0.031 0.000 2.439 43 I HA 0.381 4.552 4.170 0.000 0.000 0.283 43 I C -0.486 175.683 176.117 0.087 0.000 1.023 43 I CA -1.011 60.344 61.300 0.092 0.000 1.100 43 I CB 1.497 39.583 38.000 0.143 0.000 1.238 43 I HN 0.175 nan 8.210 nan 0.000 0.445 44 K N 7.170 127.606 120.400 0.061 0.000 2.185 44 K HA 0.536 4.856 4.320 0.000 0.000 0.269 44 K C -0.686 175.766 176.600 -0.248 0.000 0.987 44 K CA -0.548 55.653 56.287 -0.143 0.000 0.865 44 K CB 2.575 34.945 32.500 -0.216 0.000 1.090 44 K HN 0.632 nan 8.250 nan 0.000 0.450 45 M N 3.529 122.859 119.600 -0.450 0.000 2.238 45 M HA 0.400 4.880 4.480 0.000 0.000 0.350 45 M C -1.486 174.342 176.300 -0.787 0.000 1.138 45 M CA -0.520 54.385 55.300 -0.660 0.000 1.040 45 M CB 0.540 32.831 32.600 -0.515 0.000 1.639 45 M HN 0.369 nan 8.290 nan 0.000 0.451 46 F N 5.578 125.292 119.950 -0.395 0.000 2.467 46 F HA 0.549 5.076 4.527 -0.000 0.000 0.336 46 F C -0.596 175.034 175.800 -0.283 0.000 1.123 46 F CA -0.498 57.342 58.000 -0.267 0.000 0.964 46 F CB 1.467 40.356 39.000 -0.186 0.000 1.136 46 F HN 0.403 nan 8.300 nan 0.000 0.447 47 I N 3.894 124.381 120.570 -0.139 0.000 2.382 47 I HA 0.343 4.513 4.170 0.000 0.000 0.286 47 I C -0.718 175.336 176.117 -0.105 0.000 1.002 47 I CA -0.649 60.534 61.300 -0.194 0.000 1.135 47 I CB 1.484 39.200 38.000 -0.473 0.000 1.288 47 I HN 0.437 nan 8.210 nan 0.000 0.448 48 K N 5.323 125.718 120.400 -0.009 0.000 2.265 48 K HA 0.328 4.648 4.320 0.000 0.000 0.267 48 K C -0.594 176.044 176.600 0.064 0.000 0.994 48 K CA -0.532 55.761 56.287 0.011 0.000 0.860 48 K CB 1.548 34.051 32.500 0.004 0.000 1.099 48 K HN 0.543 nan 8.250 nan 0.000 0.448 49 N N 3.327 122.043 118.700 0.027 0.000 2.469 49 N HA 0.085 4.825 4.740 0.000 0.000 0.253 49 N C -1.238 174.220 175.510 -0.088 0.000 0.970 49 N CA -0.471 52.544 53.050 -0.058 0.000 0.940 49 N CB 0.868 39.347 38.487 -0.013 0.000 1.128 49 N HN 0.446 nan 8.380 nan 0.000 0.503 50 E N 2.718 122.847 120.200 -0.119 0.000 2.089 50 E HA 0.193 4.543 4.350 0.000 0.000 0.284 50 E C -0.779 175.765 176.600 -0.094 0.000 1.023 50 E CA -0.371 55.980 56.400 -0.081 0.000 0.819 50 E CB 1.309 30.971 29.700 -0.063 0.000 1.076 50 E HN 0.398 nan 8.360 nan 0.000 0.396 51 c N 6.773 125.337 118.600 -0.059 0.000 3.465 51 c HA 0.400 4.970 4.570 0.000 0.000 0.193 51 c C -2.560 171.524 174.090 -0.009 0.000 1.515 51 c CA -1.915 54.390 56.329 -0.041 0.000 1.340 51 c CB -0.642 41.848 42.510 -0.035 0.000 1.928 51 c HN 0.603 nan 8.230 nan 0.000 0.510 52 P HA 0.197 nan 4.420 nan 0.000 0.275 52 P C -0.163 177.144 177.300 0.012 0.000 1.228 52 P CA 0.679 63.778 63.100 -0.001 0.000 0.786 52 P CB 0.477 32.172 31.700 -0.007 0.000 0.927 53 N N 1.997 120.708 118.700 0.017 0.000 2.699 53 N HA -0.204 4.536 4.740 0.000 0.000 0.256 53 N C -0.275 175.265 175.510 0.050 0.000 0.993 53 N CA 1.144 54.210 53.050 0.026 0.000 0.759 53 N CB -1.282 37.215 38.487 0.017 0.000 0.906 53 N HN 0.598 nan 8.380 nan 0.000 0.541 54 K N -2.919 117.528 120.400 0.079 0.000 3.071 54 K HA -0.240 4.080 4.320 0.000 0.000 0.262 54 K C 0.833 177.490 176.600 0.095 0.000 0.977 54 K CA 1.323 57.689 56.287 0.131 0.000 0.721 54 K CB -2.182 30.429 32.500 0.184 0.000 1.293 54 K HN 0.682 nan 8.250 nan 0.000 0.475 55 T N -2.852 111.734 114.554 0.053 0.000 3.188 55 T HA 0.216 4.566 4.350 0.000 0.000 0.250 55 T C 0.916 175.625 174.700 0.015 0.000 1.077 55 T CA 0.071 62.191 62.100 0.032 0.000 0.967 55 T CB -0.593 68.283 68.868 0.013 0.000 1.006 55 T HN 0.482 nan 8.240 nan 0.000 0.552 56 c N -0.516 118.094 118.600 0.017 0.000 3.044 56 c HA 0.717 5.287 4.570 0.000 0.000 0.315 56 c C -0.201 173.887 174.090 -0.002 0.000 1.320 56 c CA -1.400 54.922 56.329 -0.013 0.000 1.582 56 c CB 1.356 43.835 42.510 -0.052 0.000 2.039 56 c HN 0.314 nan 8.230 nan 0.000 0.466 57 D N 1.825 122.224 120.400 -0.001 0.000 2.402 57 D HA 0.022 4.662 4.640 0.000 0.000 0.268 57 D C 1.389 177.674 176.300 -0.026 0.000 1.294 57 D CA 0.483 54.508 54.000 0.042 0.000 0.945 57 D CB 0.562 41.393 40.800 0.053 0.000 1.112 57 D HN 0.780 nan 8.370 nan 0.000 0.517 58 E N 3.373 123.466 120.200 -0.179 0.000 2.516 58 E HA -0.130 4.221 4.350 0.000 0.000 0.199 58 E C -0.177 176.068 176.600 -0.591 0.000 1.069 58 E CA 0.025 56.098 56.400 -0.545 0.000 0.876 58 E CB -0.215 28.684 29.700 -1.334 0.000 0.843 58 E HN 0.432 nan 8.360 nan 0.000 0.530 59 W N 2.650 123.774 121.300 -0.293 0.000 2.253 59 W HA 0.152 4.812 4.660 0.000 0.000 0.348 59 W C 0.427 176.734 176.519 -0.353 0.000 1.229 59 W CA -0.694 56.500 57.345 -0.252 0.000 1.335 59 W CB 0.550 29.949 29.460 -0.103 0.000 1.165 59 W HN -0.066 nan 8.180 nan 0.000 0.631 60 D N 2.039 122.267 120.400 -0.287 0.000 2.453 60 D HA 0.110 4.750 4.640 0.000 0.000 0.223 60 D C -0.089 176.177 176.300 -0.056 0.000 1.183 60 D CA -0.292 53.508 54.000 -0.333 0.000 0.933 60 D CB 0.144 40.570 40.800 -0.624 0.000 1.038 60 D HN -0.032 nan 8.370 nan 0.000 0.513 61 R N 1.609 122.078 120.500 -0.050 0.000 2.486 61 R HA 0.225 4.565 4.340 0.000 0.000 0.286 61 R C -0.410 175.807 176.300 -0.138 0.000 0.999 61 R CA -0.972 55.089 56.100 -0.065 0.000 0.993 61 R CB 0.678 30.916 30.300 -0.104 0.000 1.084 61 R HN 0.479 nan 8.270 nan 0.000 0.487 62 Y N 1.036 121.166 120.300 -0.284 0.000 2.442 62 Y HA 0.339 4.889 4.550 -0.000 0.000 0.330 62 Y C -0.608 175.031 175.900 -0.434 0.000 1.129 62 Y CA -0.109 57.774 58.100 -0.362 0.000 1.365 62 Y CB 0.648 38.947 38.460 -0.269 0.000 1.233 62 Y HN 0.679 nan 8.280 nan 0.000 0.529 63 A N 5.556 127.864 122.820 -0.853 0.000 2.572 63 A HA 0.732 5.053 4.320 0.000 0.000 0.295 63 A C -1.645 175.328 177.584 -1.018 0.000 1.072 63 A CA -0.765 50.740 52.037 -0.887 0.000 0.691 63 A CB 1.397 19.652 19.000 -1.241 0.000 1.291 63 A HN 0.914 nan 8.150 nan 0.000 0.404 64 N N -0.664 117.723 118.700 -0.521 0.000 2.823 64 N HA 0.602 5.342 4.740 0.000 0.000 0.251 64 N C -1.730 173.634 175.510 -0.243 0.000 1.392 64 N CA -0.593 52.207 53.050 -0.416 0.000 0.864 64 N CB 1.299 39.492 38.487 -0.492 0.000 1.481 64 N HN 0.495 nan 8.380 nan 0.000 0.508 65 V N 0.545 120.298 119.914 -0.269 0.000 2.628 65 V HA 0.596 4.716 4.120 0.000 0.000 0.306 65 V C -1.232 174.711 176.094 -0.252 0.000 1.045 65 V CA -0.486 61.741 62.300 -0.122 0.000 0.905 65 V CB 1.019 32.834 31.823 -0.012 0.000 0.997 65 V HN 0.681 nan 8.190 nan 0.000 0.436 66 Y N 1.666 121.965 120.300 -0.002 0.000 2.545 66 Y HA 0.735 5.285 4.550 0.001 0.000 0.348 66 Y C -0.187 175.849 175.900 0.228 0.000 1.002 66 Y CA -0.941 57.202 58.100 0.071 0.000 1.039 66 Y CB 2.246 40.722 38.460 0.027 0.000 1.271 66 Y HN 0.431 nan 8.280 nan 0.000 0.467 67 V N 2.827 122.969 119.914 0.381 0.000 2.604 67 V HA 0.496 4.616 4.120 0.000 0.000 0.305 67 V C -0.986 175.215 176.094 0.178 0.000 1.043 67 V CA -1.031 61.412 62.300 0.239 0.000 0.888 67 V CB 1.697 33.488 31.823 -0.054 0.000 0.995 67 V HN 0.770 nan 8.190 nan 0.000 0.429 68 K N 5.087 125.434 120.400 -0.088 0.000 2.234 68 K HA 0.284 4.604 4.320 0.000 0.000 0.282 68 K C 0.166 176.466 176.600 -0.501 0.000 1.039 68 K CA -0.339 55.596 56.287 -0.587 0.000 0.928 68 K CB 0.511 32.317 32.500 -1.156 0.000 1.039 68 K HN 0.812 nan 8.250 nan 0.000 0.470 69 N N 4.418 122.746 118.700 -0.619 0.000 2.402 69 N HA -0.002 4.738 4.740 0.000 0.000 0.252 69 N C 0.117 175.409 175.510 -0.364 0.000 1.118 69 N CA 0.226 52.954 53.050 -0.537 0.000 0.945 69 N CB 0.698 38.767 38.487 -0.697 0.000 1.147 69 N HN 0.598 nan 8.380 nan 0.000 0.495 70 K N 1.187 121.419 120.400 -0.279 0.000 2.034 70 K HA -0.235 4.085 4.320 0.000 0.000 0.214 70 K C 1.960 178.455 176.600 -0.174 0.000 1.051 70 K CA 2.486 58.642 56.287 -0.219 0.000 0.931 70 K CB -0.375 32.029 32.500 -0.160 0.000 0.715 70 K HN 0.711 nan 8.250 nan 0.000 0.446 71 T N -0.909 113.562 114.554 -0.137 0.000 2.684 71 T HA -0.179 4.171 4.350 0.000 0.000 0.267 71 T C 2.194 176.837 174.700 -0.096 0.000 1.036 71 T CA 2.023 64.065 62.100 -0.098 0.000 1.148 71 T CB -0.870 67.958 68.868 -0.066 0.000 0.863 71 T HN 0.417 nan 8.240 nan 0.000 0.436 72 T N -2.033 112.458 114.554 -0.105 0.000 3.081 72 T HA 0.404 4.754 4.350 0.000 0.000 0.255 72 T C 1.873 176.499 174.700 -0.123 0.000 1.113 72 T CA 0.701 62.753 62.100 -0.081 0.000 1.082 72 T CB -0.695 68.159 68.868 -0.024 0.000 0.939 72 T HN 1.172 nan 8.240 nan 0.000 0.506 73 G N 1.256 109.934 108.800 -0.204 0.000 2.225 73 G HA2 -0.275 3.685 3.960 0.000 0.000 0.267 73 G HA3 -0.275 3.685 3.960 0.000 0.000 0.267 73 G C -0.252 174.460 174.900 -0.313 0.000 1.024 73 G CA 0.457 45.391 45.100 -0.277 0.000 0.784 73 G HN 0.854 nan 8.290 nan 0.000 0.507 74 E N -0.893 119.148 120.200 -0.264 0.000 2.191 74 E HA 0.513 4.863 4.350 0.000 0.000 0.274 74 E C -0.320 176.191 176.600 -0.149 0.000 0.948 74 E CA -1.320 55.012 56.400 -0.113 0.000 0.802 74 E CB 0.833 30.597 29.700 0.107 0.000 1.137 74 E HN 0.287 nan 8.360 nan 0.000 0.397 75 W N 3.355 124.684 121.300 0.048 0.000 2.316 75 W HA 0.240 4.900 4.660 -0.001 0.000 0.311 75 W C -0.670 176.144 176.519 0.493 0.000 1.217 75 W CA -0.607 56.797 57.345 0.099 0.000 1.199 75 W CB 0.699 30.069 29.460 -0.150 0.000 1.202 75 W HN 0.404 nan 8.180 nan 0.000 0.528 76 Y N 1.878 122.496 120.300 0.531 0.000 2.335 76 Y HA 0.165 4.715 4.550 0.000 0.000 0.338 76 Y C 0.293 176.346 175.900 0.254 0.000 0.977 76 Y CA -2.651 55.724 58.100 0.458 0.000 1.114 76 Y CB 0.976 39.600 38.460 0.273 0.000 1.182 76 Y HN 0.424 nan 8.280 nan 0.000 0.463 77 E N 4.660 125.062 120.200 0.337 0.000 2.265 77 E HA 0.145 4.495 4.350 0.000 0.000 0.272 77 E C 0.633 177.033 176.600 -0.332 0.000 1.067 77 E CA -0.026 56.210 56.400 -0.274 0.000 0.900 77 E CB 0.376 29.920 29.700 -0.260 0.000 1.017 77 E HN 0.783 nan 8.360 nan 0.000 0.431 78 I N 1.450 121.712 120.570 -0.513 0.000 3.645 78 I HA 0.441 4.611 4.170 0.000 0.000 0.300 78 I C 0.620 176.603 176.117 -0.224 0.000 1.260 78 I CA -0.096 60.809 61.300 -0.659 0.000 1.365 78 I CB 0.661 38.192 38.000 -0.782 0.000 1.077 78 I HN 0.412 nan 8.210 nan 0.000 0.439 79 G N 2.059 110.739 108.800 -0.200 0.000 2.655 79 G HA2 0.618 4.578 3.960 0.000 0.000 0.296 79 G HA3 0.618 4.578 3.960 0.000 0.000 0.296 79 G C -1.467 173.349 174.900 -0.139 0.000 1.485 79 G CA -1.011 44.022 45.100 -0.111 0.000 0.869 79 G HN 0.457 nan 8.290 nan 0.000 0.540 80 R N -0.617 119.817 120.500 -0.110 0.000 2.774 80 R HA 0.903 5.243 4.340 0.000 0.000 0.272 80 R C -1.224 175.026 176.300 -0.083 0.000 1.000 80 R CA -1.055 54.894 56.100 -0.253 0.000 0.906 80 R CB 1.931 31.915 30.300 -0.527 0.000 1.227 80 R HN 1.036 nan 8.270 nan 0.000 0.468 81 F N -0.528 119.213 119.950 -0.348 0.000 2.711 81 F HA 0.667 5.194 4.527 -0.000 0.000 0.313 81 F C -1.552 174.081 175.800 -0.279 0.000 1.141 81 F CA -1.632 56.222 58.000 -0.244 0.000 0.941 81 F CB 1.176 40.078 39.000 -0.162 0.000 1.349 81 F HN 0.209 nan 8.300 nan 0.000 0.464 82 I N 1.907 122.442 120.570 -0.058 0.000 2.378 82 I HA 0.330 4.501 4.170 0.000 0.000 0.291 82 I C 0.206 176.393 176.117 0.116 0.000 0.992 82 I CA -0.575 60.645 61.300 -0.132 0.000 1.154 82 I CB 1.485 39.410 38.000 -0.124 0.000 1.315 82 I HN 0.835 nan 8.210 nan 0.000 0.448 83 T N 4.517 119.110 114.554 0.064 0.000 2.900 83 T HA 0.362 4.712 4.350 0.000 0.000 0.307 83 T C -2.502 172.247 174.700 0.081 0.000 1.065 83 T CA -1.194 61.004 62.100 0.163 0.000 1.105 83 T CB 0.595 69.528 68.868 0.108 0.000 0.979 83 T HN 0.308 nan 8.240 nan 0.000 0.544 84 P HA 0.235 nan 4.420 nan 0.000 0.274 84 P C -0.791 176.555 177.300 0.076 0.000 1.237 84 P CA -0.629 62.544 63.100 0.122 0.000 0.793 84 P CB 0.185 31.954 31.700 0.116 0.000 0.977 85 Y N -0.490 119.883 120.300 0.122 0.000 2.336 85 Y HA 0.090 4.640 4.550 0.000 0.000 0.331 85 Y C 1.040 177.007 175.900 0.111 0.000 1.211 85 Y CA 0.754 58.878 58.100 0.040 0.000 1.346 85 Y CB 0.170 38.721 38.460 0.152 0.000 1.271 85 Y HN 0.590 nan 8.280 nan 0.000 0.538 86 W N -0.699 120.691 121.300 0.150 0.000 1.647 86 W HA -0.335 4.325 4.660 0.000 0.000 0.232 86 W C 0.158 176.686 176.519 0.016 0.000 0.946 86 W CA 1.183 58.558 57.345 0.049 0.000 0.415 86 W CB -1.570 27.904 29.460 0.023 0.000 1.945 86 W HN 0.401 nan 8.180 nan 0.000 1.493 87 V N -2.894 117.128 119.914 0.180 0.000 3.181 87 V HA 1.039 5.159 4.120 0.000 0.000 0.314 87 V C 0.604 176.724 176.094 0.043 0.000 1.173 87 V CA -0.526 61.825 62.300 0.086 0.000 1.052 87 V CB 1.065 32.917 31.823 0.048 0.000 1.123 87 V HN 0.179 nan 8.190 nan 0.000 0.454 88 G N 0.018 108.826 108.800 0.013 0.000 2.782 88 G HA2 0.480 4.441 3.960 0.000 0.000 0.201 88 G HA3 0.480 4.441 3.960 0.000 0.000 0.201 88 G C 0.533 175.434 174.900 0.001 0.000 1.374 88 G CA 0.278 45.376 45.100 -0.004 0.000 1.039 88 G HN 1.431 nan 8.290 nan 0.000 0.576 89 T N -1.966 112.582 114.554 -0.010 0.000 3.244 89 T HA 0.233 4.583 4.350 0.000 0.000 0.254 89 T C 1.151 175.841 174.700 -0.018 0.000 1.024 89 T CA 0.278 62.370 62.100 -0.013 0.000 0.920 89 T CB 0.411 69.263 68.868 -0.026 0.000 1.042 89 T HN 0.381 nan 8.240 nan 0.000 0.572 90 E N 1.867 122.055 120.200 -0.020 0.000 2.130 90 E HA -0.126 4.225 4.350 0.000 0.000 0.196 90 E C 2.084 178.670 176.600 -0.023 0.000 0.998 90 E CA 1.023 57.410 56.400 -0.022 0.000 0.806 90 E CB -0.115 29.571 29.700 -0.022 0.000 0.738 90 E HN 0.367 nan 8.360 nan 0.000 0.459 91 K N -0.163 120.222 120.400 -0.025 0.000 2.280 91 K HA -0.069 4.251 4.320 0.000 0.000 0.202 91 K C -0.013 176.578 176.600 -0.015 0.000 1.047 91 K CA 0.453 56.725 56.287 -0.024 0.000 0.942 91 K CB -0.057 32.423 32.500 -0.033 0.000 0.739 91 K HN 0.103 nan 8.250 nan 0.000 0.457 92 L N 1.175 122.391 121.223 -0.012 0.000 2.264 92 L HA 0.196 4.536 4.340 0.000 0.000 0.289 92 L C -1.627 175.235 176.870 -0.013 0.000 1.044 92 L CA -2.085 52.753 54.840 -0.004 0.000 0.807 92 L CB 1.147 43.207 42.059 0.003 0.000 1.192 92 L HN -0.172 nan 8.230 nan 0.000 0.425 93 P HA -0.107 nan 4.420 nan 0.000 0.213 93 P C 0.895 178.157 177.300 -0.063 0.000 1.170 93 P CA 1.646 64.722 63.100 -0.040 0.000 0.902 93 P CB 0.251 31.924 31.700 -0.044 0.000 0.789 94 R N -1.410 119.048 120.500 -0.069 0.000 2.362 94 R HA 0.364 4.704 4.340 0.000 0.000 0.227 94 R C 0.919 177.233 176.300 0.025 0.000 0.905 94 R CA 0.474 56.496 56.100 -0.130 0.000 1.067 94 R CB 0.139 30.193 30.300 -0.410 0.000 1.078 94 R HN 0.243 nan 8.270 nan 0.000 0.516 95 G N 1.291 110.114 108.800 0.039 0.000 2.627 95 G HA2 -0.247 3.713 3.960 0.000 0.000 0.214 95 G HA3 -0.247 3.713 3.960 0.000 0.000 0.214 95 G C -0.537 174.383 174.900 0.034 0.000 1.331 95 G CA -0.982 44.133 45.100 0.026 0.000 0.891 95 G HN 0.084 nan 8.290 nan 0.000 0.539 96 L N 0.747 121.918 121.223 -0.087 0.000 2.416 96 L HA 0.462 4.802 4.340 0.000 0.000 0.272 96 L C 0.882 177.644 176.870 -0.180 0.000 1.161 96 L CA 0.042 54.792 54.840 -0.150 0.000 0.845 96 L CB 1.028 42.896 42.059 -0.318 0.000 1.119 96 L HN 0.701 nan 8.230 nan 0.000 0.464 97 E N 4.272 124.355 120.200 -0.196 0.000 2.158 97 E HA 0.588 4.938 4.350 0.000 0.000 0.271 97 E C -1.333 175.073 176.600 -0.325 0.000 0.911 97 E CA -0.608 55.543 56.400 -0.414 0.000 0.767 97 E CB 1.477 30.974 29.700 -0.339 0.000 1.120 97 E HN 0.458 nan 8.360 nan 0.000 0.405 98 I N 3.360 123.705 120.570 -0.376 0.000 2.534 98 I HA 0.154 4.324 4.170 0.000 0.000 0.288 98 I C -0.537 175.466 176.117 -0.190 0.000 1.077 98 I CA -0.889 60.282 61.300 -0.216 0.000 1.051 98 I CB 1.950 39.855 38.000 -0.158 0.000 1.234 98 I HN 0.476 nan 8.210 nan 0.000 0.425 99 D N 5.896 126.232 120.400 -0.107 0.000 2.343 99 D HA 0.161 4.801 4.640 0.000 0.000 0.255 99 D C 0.409 176.729 176.300 0.032 0.000 1.187 99 D CA 0.117 54.087 54.000 -0.051 0.000 0.875 99 D CB 1.672 42.452 40.800 -0.034 0.000 1.136 99 D HN 0.388 nan 8.370 nan 0.000 0.469 100 V N 1.221 121.187 119.914 0.087 0.000 3.070 100 V HA 0.135 4.255 4.120 0.000 0.000 0.345 100 V C 1.495 177.717 176.094 0.212 0.000 1.403 100 V CA -0.344 62.092 62.300 0.226 0.000 1.155 100 V CB -0.004 31.969 31.823 0.250 0.000 1.140 100 V HN 0.409 nan 8.190 nan 0.000 0.505 101 T N 0.652 115.266 114.554 0.100 0.000 2.803 101 T HA -0.179 4.171 4.350 0.000 0.000 0.269 101 T C 1.420 176.121 174.700 0.002 0.000 1.052 101 T CA 2.233 64.365 62.100 0.053 0.000 1.136 101 T CB -0.360 68.529 68.868 0.034 0.000 0.864 101 T HN 0.557 nan 8.240 nan 0.000 0.467 102 D N 0.714 121.068 120.400 -0.077 0.000 2.265 102 D HA -0.052 4.588 4.640 0.000 0.000 0.208 102 D C 0.876 176.884 176.300 -0.487 0.000 0.977 102 D CA 0.894 54.703 54.000 -0.318 0.000 0.871 102 D CB -0.259 40.214 40.800 -0.546 0.000 0.925 102 D HN 0.481 nan 8.370 nan 0.000 0.485 103 F N 0.364 120.275 119.950 -0.064 0.000 2.639 103 F HA 0.173 4.701 4.527 0.000 0.000 0.300 103 F C 1.829 177.576 175.800 -0.088 0.000 1.109 103 F CA -0.424 57.529 58.000 -0.079 0.000 1.335 103 F CB 0.004 38.946 39.000 -0.097 0.000 1.014 103 F HN -0.106 nan 8.300 nan 0.000 0.537 104 K N 0.256 120.682 120.400 0.043 0.000 2.152 104 K HA -0.202 4.118 4.320 0.000 0.000 0.206 104 K C 1.945 178.538 176.600 -0.012 0.000 1.048 104 K CA 1.878 58.164 56.287 -0.000 0.000 0.933 104 K CB -0.706 31.793 32.500 -0.002 0.000 0.721 104 K HN 0.282 nan 8.250 nan 0.000 0.447 105 S N 0.648 116.352 115.700 0.007 0.000 2.442 105 S HA -0.083 4.387 4.470 0.000 0.000 0.236 105 S C 1.720 176.311 174.600 -0.014 0.000 1.007 105 S CA 0.864 59.072 58.200 0.013 0.000 0.965 105 S CB -0.231 62.987 63.200 0.030 0.000 0.773 105 S HN 0.298 nan 8.310 nan 0.000 0.504 106 L N 0.002 121.212 121.223 -0.022 0.000 2.590 106 L HA 0.445 4.785 4.340 0.000 0.000 0.227 106 L C 0.636 177.382 176.870 -0.206 0.000 1.099 106 L CA 0.405 55.194 54.840 -0.086 0.000 0.872 106 L CB -0.023 42.005 42.059 -0.052 0.000 1.088 106 L HN 0.246 nan 8.230 nan 0.000 0.479 107 L N 0.700 121.768 121.223 -0.259 0.000 2.598 107 L HA 0.302 4.642 4.340 0.000 0.000 0.241 107 L C -0.065 176.579 176.870 -0.378 0.000 1.244 107 L CA -0.218 54.264 54.840 -0.598 0.000 1.198 107 L CB -0.479 41.172 42.059 -0.680 0.000 1.448 107 L HN 0.185 nan 8.230 nan 0.000 0.406 108 S N -0.738 114.843 115.700 -0.198 0.000 2.533 108 S HA 0.852 5.322 4.470 0.000 0.000 0.271 108 S C -0.047 174.570 174.600 0.028 0.000 1.143 108 S CA -0.120 58.083 58.200 0.005 0.000 0.891 108 S CB 2.244 65.457 63.200 0.021 0.000 1.105 108 S HN 0.674 nan 8.310 nan 0.000 0.468 109 G N 3.005 111.863 108.800 0.097 0.000 2.598 109 G HA2 -0.222 3.738 3.960 0.000 0.000 0.244 109 G HA3 -0.222 3.738 3.960 0.000 0.000 0.244 109 G C -0.606 174.340 174.900 0.077 0.000 1.302 109 G CA -0.180 44.959 45.100 0.064 0.000 0.903 109 G HN 1.138 nan 8.290 nan 0.000 0.575 110 N N 1.222 119.937 118.700 0.026 0.000 2.416 110 N HA 0.467 5.207 4.740 0.000 0.000 0.265 110 N C -0.289 175.212 175.510 -0.016 0.000 1.195 110 N CA 0.619 53.675 53.050 0.011 0.000 0.943 110 N CB 0.731 39.199 38.487 -0.032 0.000 1.115 110 N HN 0.619 nan 8.380 nan 0.000 0.481 111 T N 1.378 115.949 114.554 0.028 0.000 2.807 111 T HA 0.211 4.562 4.350 0.000 0.000 0.279 111 T C -0.286 174.424 174.700 0.017 0.000 0.993 111 T CA -0.855 61.226 62.100 -0.031 0.000 0.970 111 T CB 0.903 69.685 68.868 -0.142 0.000 0.950 111 T HN 0.497 nan 8.240 nan 0.000 0.441 112 E N 3.465 123.657 120.200 -0.013 0.000 2.156 112 E HA 0.569 4.919 4.350 0.000 0.000 0.279 112 E C -1.036 175.761 176.600 0.328 0.000 0.965 112 E CA -0.932 55.525 56.400 0.096 0.000 0.789 112 E CB 0.800 30.523 29.700 0.039 0.000 1.098 112 E HN 0.133 nan 8.360 nan 0.000 0.397 113 L N 2.706 124.202 121.223 0.455 0.000 2.332 113 L HA 0.549 4.889 4.340 0.000 0.000 0.269 113 L C -0.236 177.012 176.870 0.630 0.000 1.016 113 L CA -0.671 54.502 54.840 0.555 0.000 0.809 113 L CB 1.376 43.708 42.059 0.455 0.000 1.280 113 L HN 0.739 nan 8.230 nan 0.000 0.447 114 K N 1.955 122.617 120.400 0.436 0.000 2.535 114 K HA 0.609 4.929 4.320 0.000 0.000 0.251 114 K C -1.872 174.804 176.600 0.127 0.000 0.942 114 K CA -0.485 55.863 56.287 0.102 0.000 0.798 114 K CB 2.227 34.237 32.500 -0.817 0.000 1.267 114 K HN 0.579 nan 8.250 nan 0.000 0.434 115 I N 4.278 124.810 120.570 -0.064 0.000 2.498 115 I HA 0.465 4.635 4.170 0.000 0.000 0.290 115 I C -1.894 174.159 176.117 -0.106 0.000 1.032 115 I CA -0.794 60.403 61.300 -0.171 0.000 1.073 115 I CB 1.293 39.000 38.000 -0.490 0.000 1.251 115 I HN 0.793 nan 8.210 nan 0.000 0.426 116 Y N 5.699 125.883 120.300 -0.193 0.000 2.512 116 Y HA 0.677 5.227 4.550 -0.000 0.000 0.348 116 Y C -1.362 174.415 175.900 -0.205 0.000 0.990 116 Y CA -0.345 57.656 58.100 -0.165 0.000 1.033 116 Y CB 2.247 40.654 38.460 -0.088 0.000 1.259 116 Y HN 0.516 nan 8.280 nan 0.000 0.461 117 T N 4.822 118.748 114.554 -1.047 0.000 2.928 117 T HA 0.151 4.501 4.350 0.000 0.000 0.296 117 T C -0.827 173.112 174.700 -1.268 0.000 1.000 117 T CA -0.799 60.791 62.100 -0.851 0.000 0.989 117 T CB 1.314 69.981 68.868 -0.335 0.000 1.005 117 T HN 0.714 nan 8.240 nan 0.000 0.442 118 E N 2.556 122.221 120.200 -0.892 0.000 2.467 118 E HA 0.110 4.461 4.350 0.000 0.000 0.321 118 E C -0.053 176.026 176.600 -0.870 0.000 1.388 118 E CA -0.125 55.802 56.400 -0.788 0.000 1.508 118 E CB 0.026 29.544 29.700 -0.303 0.000 1.250 118 E HN 0.478 nan 8.360 nan 0.000 0.500 119 T N 0.634 114.665 114.554 -0.872 0.000 2.837 119 T HA 0.231 4.581 4.350 0.000 0.000 0.285 119 T C -0.275 173.946 174.700 -0.799 0.000 0.984 119 T CA -0.483 61.250 62.100 -0.611 0.000 1.049 119 T CB 0.494 69.178 68.868 -0.305 0.000 0.947 119 T HN 0.478 nan 8.240 nan 0.000 0.472 120 W N 4.376 125.556 121.300 -0.200 0.000 2.818 120 W HA 0.469 5.129 4.660 -0.000 0.000 0.403 120 W C -0.687 175.891 176.519 0.098 0.000 0.991 120 W CA -0.684 56.494 57.345 -0.278 0.000 1.925 120 W CB 0.587 29.808 29.460 -0.398 0.000 1.166 120 W HN 0.263 nan 8.180 nan 0.000 0.605 121 L N -0.264 121.122 121.223 0.272 0.000 2.341 121 L HA 0.553 4.893 4.340 0.000 0.000 0.267 121 L C 1.272 178.256 176.870 0.191 0.000 1.009 121 L CA -0.623 54.366 54.840 0.249 0.000 0.819 121 L CB 1.508 43.676 42.059 0.181 0.000 1.323 121 L HN -0.035 nan 8.230 nan 0.000 0.425 122 A N 1.881 124.787 122.820 0.143 0.000 2.015 122 A HA -0.123 4.197 4.320 0.000 0.000 0.219 122 A C 1.657 179.269 177.584 0.047 0.000 1.163 122 A CA 1.546 53.627 52.037 0.074 0.000 0.646 122 A CB -0.507 18.518 19.000 0.043 0.000 0.806 122 A HN 0.807 nan 8.150 nan 0.000 0.448 123 K N -0.688 119.744 120.400 0.053 0.000 2.296 123 K HA 0.236 4.556 4.320 0.000 0.000 0.200 123 K C 1.392 177.990 176.600 -0.002 0.000 1.048 123 K CA 0.541 56.843 56.287 0.026 0.000 0.966 123 K CB -0.822 31.700 32.500 0.037 0.000 0.754 123 K HN 0.465 nan 8.250 nan 0.000 0.466 124 G N 2.035 110.836 108.800 0.002 0.000 2.568 124 G HA2 -0.305 3.655 3.960 0.000 0.000 0.334 124 G HA3 -0.305 3.655 3.960 0.000 0.000 0.334 124 G C -0.539 174.305 174.900 -0.093 0.000 1.348 124 G CA 0.261 45.334 45.100 -0.044 0.000 0.949 124 G HN 0.351 nan 8.290 nan 0.000 0.532 125 R N 0.435 120.841 120.500 -0.156 0.000 2.744 125 R HA 0.566 4.906 4.340 0.000 0.000 0.279 125 R C -0.649 175.363 176.300 -0.480 0.000 0.977 125 R CA -0.683 55.215 56.100 -0.336 0.000 0.906 125 R CB 1.979 32.061 30.300 -0.365 0.000 1.197 125 R HN 0.762 nan 8.270 nan 0.000 0.463 126 E N 1.879 121.711 120.200 -0.613 0.000 2.199 126 E HA 0.478 4.828 4.350 0.000 0.000 0.269 126 E C -1.345 174.893 176.600 -0.603 0.000 0.899 126 E CA -0.492 55.647 56.400 -0.436 0.000 0.772 126 E CB 1.224 30.799 29.700 -0.209 0.000 1.155 126 E HN 0.393 nan 8.360 nan 0.000 0.408 127 Y N 0.516 120.786 120.300 -0.050 0.000 2.581 127 Y HA 0.478 5.028 4.550 -0.000 0.000 0.345 127 Y C -0.380 175.507 175.900 -0.020 0.000 1.036 127 Y CA -0.942 57.127 58.100 -0.052 0.000 1.042 127 Y CB 2.637 41.047 38.460 -0.083 0.000 1.289 127 Y HN 0.280 nan 8.280 nan 0.000 0.471 128 S N 1.285 117.089 115.700 0.174 0.000 2.647 128 S HA 0.688 5.158 4.470 0.000 0.000 0.300 128 S C -1.366 173.289 174.600 0.090 0.000 1.129 128 S CA -0.724 57.548 58.200 0.120 0.000 1.029 128 S CB 1.383 64.621 63.200 0.062 0.000 1.007 128 S HN 0.351 nan 8.310 nan 0.000 0.484 129 V N 4.456 124.436 119.914 0.110 0.000 2.540 129 V HA 0.624 4.744 4.120 0.000 0.000 0.302 129 V C -0.721 175.369 176.094 -0.007 0.000 1.035 129 V CA -0.777 61.542 62.300 0.031 0.000 0.873 129 V CB 1.788 33.693 31.823 0.137 0.000 0.992 129 V HN 0.966 nan 8.190 nan 0.000 0.428 130 D N 3.069 123.422 120.400 -0.078 0.000 2.645 130 D HA 0.543 5.183 4.640 0.000 0.000 0.228 130 D C -1.562 174.704 176.300 -0.056 0.000 1.148 130 D CA -0.481 53.533 54.000 0.022 0.000 0.860 130 D CB 2.529 43.346 40.800 0.029 0.000 1.548 130 D HN 0.209 nan 8.370 nan 0.000 0.460 131 F N 0.050 120.066 119.950 0.111 0.000 2.520 131 F HA 0.316 4.843 4.527 0.000 0.000 0.322 131 F C -0.116 175.773 175.800 0.149 0.000 1.103 131 F CA -0.809 57.294 58.000 0.171 0.000 0.926 131 F CB 1.914 41.048 39.000 0.223 0.000 1.154 131 F HN 0.040 nan 8.300 nan 0.000 0.453 132 D N 3.279 123.893 120.400 0.357 0.000 2.349 132 D HA 0.447 5.087 4.640 0.000 0.000 0.232 132 D C -0.420 175.977 176.300 0.162 0.000 1.071 132 D CA 0.025 54.170 54.000 0.241 0.000 0.832 132 D CB 1.176 42.153 40.800 0.295 0.000 1.086 132 D HN 0.288 nan 8.370 nan 0.000 0.504 133 I N 2.453 123.066 120.570 0.072 0.000 2.339 133 I HA 0.250 4.420 4.170 0.000 0.000 0.290 133 I C -0.292 175.700 176.117 -0.208 0.000 0.994 133 I CA -0.956 60.282 61.300 -0.103 0.000 1.191 133 I CB 1.619 39.493 38.000 -0.210 0.000 1.343 133 I HN -0.072 nan 8.210 nan 0.000 0.458 134 V N 7.306 127.102 119.914 -0.196 0.000 2.347 134 V HA 0.291 4.411 4.120 0.000 0.000 0.280 134 V C -0.499 175.495 176.094 -0.166 0.000 1.021 134 V CA -0.581 61.659 62.300 -0.101 0.000 0.847 134 V CB 0.570 32.385 31.823 -0.014 0.000 0.990 134 V HN 0.401 nan 8.190 nan 0.000 0.444 135 Y N 3.145 123.467 120.300 0.036 0.000 2.320 135 Y HA 0.809 5.359 4.550 -0.000 0.000 0.324 135 Y C 0.965 176.873 175.900 0.014 0.000 1.190 135 Y CA 0.643 58.757 58.100 0.023 0.000 1.215 135 Y CB 1.936 40.408 38.460 0.019 0.000 1.221 135 Y HN 0.811 nan 8.280 nan 0.000 0.486 136 G N -0.121 108.781 108.800 0.169 0.000 2.512 136 G HA2 0.278 4.238 3.960 0.000 0.000 0.186 136 G HA3 0.278 4.238 3.960 0.000 0.000 0.186 136 G C -1.405 173.527 174.900 0.054 0.000 1.189 136 G CA -0.830 44.323 45.100 0.088 0.000 0.994 136 G HN 0.322 nan 8.290 nan 0.000 0.506 137 T N 3.505 118.073 114.554 0.024 0.000 2.963 137 T HA 0.584 4.934 4.350 0.000 0.000 0.343 137 T C -2.395 172.296 174.700 -0.015 0.000 1.146 137 T CA -0.691 61.409 62.100 -0.000 0.000 1.016 137 T CB 1.547 70.410 68.868 -0.009 0.000 1.046 137 T HN 0.467 nan 8.240 nan 0.000 0.496 138 P HA 0.271 nan 4.420 nan 0.000 0.272 138 P C 0.044 177.300 177.300 -0.074 0.000 1.230 138 P CA -0.295 62.790 63.100 -0.024 0.000 0.788 138 P CB 1.175 32.869 31.700 -0.009 0.000 0.949 139 D N -0.646 119.693 120.400 -0.101 0.000 2.224 139 D HA -0.035 4.605 4.640 0.000 0.000 0.205 139 D C -0.086 175.858 176.300 -0.595 0.000 0.965 139 D CA 1.707 55.527 54.000 -0.300 0.000 0.852 139 D CB -0.191 40.446 40.800 -0.273 0.000 0.947 139 D HN 0.406 nan 8.370 nan 0.000 0.494 140 Y N -0.252 120.058 120.300 0.018 0.000 2.331 140 Y HA 0.257 4.807 4.550 0.000 0.000 0.326 140 Y C 1.026 176.910 175.900 -0.027 0.000 1.020 140 Y CA -0.845 57.270 58.100 0.025 0.000 1.136 140 Y CB 1.697 40.188 38.460 0.051 0.000 1.157 140 Y HN -0.391 nan 8.280 nan 0.000 0.444 141 K N 1.891 122.305 120.400 0.023 0.000 2.148 141 K HA -0.040 4.281 4.320 0.000 0.000 0.204 141 K C -0.641 175.715 176.600 -0.407 0.000 1.050 141 K CA 1.252 57.388 56.287 -0.252 0.000 0.942 141 K CB 0.136 32.365 32.500 -0.451 0.000 0.724 141 K HN 0.474 nan 8.250 nan 0.000 0.446 142 Y N -0.320 120.041 120.300 0.102 0.000 2.468 142 Y HA 0.300 4.850 4.550 -0.000 0.000 0.342 142 Y C 0.087 176.008 175.900 0.035 0.000 1.021 142 Y CA -1.100 57.035 58.100 0.059 0.000 1.079 142 Y CB 2.105 40.591 38.460 0.044 0.000 1.226 142 Y HN -0.148 nan 8.280 nan 0.000 0.460 143 S N 0.911 116.702 115.700 0.151 0.000 2.556 143 S HA 0.973 5.443 4.470 0.000 0.000 0.271 143 S C -1.346 173.262 174.600 0.013 0.000 1.135 143 S CA -0.737 57.482 58.200 0.032 0.000 0.858 143 S CB 1.955 65.141 63.200 -0.024 0.000 1.114 143 S HN 1.080 nan 8.310 nan 0.000 0.468 144 A N 0.792 123.585 122.820 -0.045 0.000 2.449 144 A HA 0.904 5.224 4.320 0.000 0.000 0.302 144 A C -1.146 176.392 177.584 -0.077 0.000 1.048 144 A CA -0.842 51.178 52.037 -0.030 0.000 0.708 144 A CB 1.812 20.802 19.000 -0.017 0.000 1.274 144 A HN 1.847 nan 8.150 nan 0.000 0.410 145 V N 2.277 122.176 119.914 -0.025 0.000 2.808 145 V HA 0.787 4.907 4.120 0.000 0.000 0.308 145 V C -1.510 174.647 176.094 0.105 0.000 1.099 145 V CA -0.320 61.955 62.300 -0.042 0.000 0.920 145 V CB 1.922 33.618 31.823 -0.212 0.000 1.014 145 V HN 1.070 nan 8.190 nan 0.000 0.425 146 V N 7.659 127.614 119.914 0.067 0.000 3.012 146 V HA 0.602 4.722 4.120 0.000 0.000 0.307 146 V C -2.599 173.463 176.094 -0.054 0.000 1.166 146 V CA -1.430 60.881 62.300 0.019 0.000 0.974 146 V CB 3.054 34.874 31.823 -0.005 0.000 1.040 146 V HN 0.860 nan 8.190 nan 0.000 0.428 147 P HA 0.299 nan 4.420 nan 0.000 0.284 147 P C 0.279 177.310 177.300 -0.448 0.000 1.253 147 P CA -0.008 62.715 63.100 -0.628 0.000 0.800 147 P CB 2.108 33.312 31.700 -0.828 0.000 0.961 148 V N 3.292 122.905 119.914 -0.503 0.000 2.492 148 V HA 0.057 4.177 4.120 0.000 0.000 0.241 148 V C 1.264 177.128 176.094 -0.384 0.000 1.041 148 V CA 1.236 63.258 62.300 -0.463 0.000 1.057 148 V CB -0.585 30.807 31.823 -0.718 0.000 0.711 148 V HN 0.534 nan 8.190 nan 0.000 0.468 149 I N -2.057 118.274 120.570 -0.398 0.000 2.894 149 I HA 0.648 4.818 4.170 0.000 0.000 0.302 149 I C -1.405 174.459 176.117 -0.423 0.000 1.188 149 I CA -0.673 60.438 61.300 -0.314 0.000 1.014 149 I CB 2.512 40.495 38.000 -0.030 0.000 1.242 149 I HN -0.051 nan 8.210 nan 0.000 0.430 150 Q N 3.748 123.210 119.800 -0.563 0.000 2.650 150 Q HA 0.366 4.706 4.340 0.000 0.000 0.239 150 Q C -2.147 173.519 176.000 -0.557 0.000 0.893 150 Q CA -0.411 55.136 55.803 -0.427 0.000 0.755 150 Q CB 2.109 30.677 28.738 -0.284 0.000 1.349 150 Q HN 0.717 nan 8.270 nan 0.000 0.461 151 Y N 2.269 122.564 120.300 -0.009 0.000 2.787 151 Y HA 0.240 4.790 4.550 0.000 0.000 0.352 151 Y C 0.348 176.256 175.900 0.013 0.000 1.027 151 Y CA -0.755 57.350 58.100 0.009 0.000 1.219 151 Y CB 0.519 39.005 38.460 0.043 0.000 1.110 151 Y HN 0.537 nan 8.280 nan 0.000 0.614 152 N N -0.707 118.044 118.700 0.085 0.000 2.286 152 N HA 0.039 4.779 4.740 0.000 0.000 0.245 152 N C 0.850 176.398 175.510 0.062 0.000 1.363 152 N CA -0.325 52.789 53.050 0.106 0.000 0.822 152 N CB 0.054 38.623 38.487 0.136 0.000 1.345 152 N HN 0.348 nan 8.380 nan 0.000 0.494 153 K N 0.814 121.174 120.400 -0.066 0.000 2.103 153 K HA -0.074 4.246 4.320 0.000 0.000 0.207 153 K C -0.039 176.323 176.600 -0.397 0.000 1.048 153 K CA 1.493 57.655 56.287 -0.208 0.000 0.930 153 K CB 0.097 32.458 32.500 -0.232 0.000 0.716 153 K HN 0.475 nan 8.250 nan 0.000 0.444 154 S N -2.600 112.809 115.700 -0.486 0.000 2.661 154 S HA 0.090 4.560 4.470 0.000 0.000 0.268 154 S C 0.704 174.629 174.600 -1.125 0.000 1.162 154 S CA -0.271 57.446 58.200 -0.805 0.000 0.817 154 S CB 1.119 64.049 63.200 -0.450 0.000 1.141 154 S HN 0.133 nan 8.310 nan 0.000 0.477 155 S N 0.960 115.876 115.700 -1.307 0.000 2.382 155 S HA -0.121 4.349 4.470 0.000 0.000 0.228 155 S C 1.755 175.876 174.600 -0.799 0.000 1.027 155 S CA 1.237 58.895 58.200 -0.904 0.000 0.991 155 S CB -1.224 61.607 63.200 -0.614 0.000 0.823 155 S HN 1.219 nan 8.310 nan 0.000 0.469 156 I N -1.973 118.002 120.570 -0.992 0.000 3.812 156 I HA 0.335 4.505 4.170 0.000 0.000 0.320 156 I C 0.285 175.588 176.117 -1.358 0.000 1.276 156 I CA 0.265 60.719 61.300 -1.410 0.000 1.164 156 I CB -0.068 37.199 38.000 -1.222 0.000 1.009 156 I HN -0.025 nan 8.210 nan 0.000 0.431 157 D N 2.189 122.116 120.400 -0.788 0.000 2.424 157 D HA 0.236 4.876 4.640 0.000 0.000 0.220 157 D C 1.150 177.300 176.300 -0.248 0.000 1.150 157 D CA 0.104 53.818 54.000 -0.477 0.000 0.831 157 D CB 1.071 41.679 40.800 -0.319 0.000 0.981 157 D HN 0.500 nan 8.370 nan 0.000 0.500 158 G N 0.240 108.894 108.800 -0.243 0.000 2.489 158 G HA2 0.285 4.245 3.960 0.000 0.000 0.271 158 G HA3 0.285 4.245 3.960 0.000 0.000 0.271 158 G C 0.188 175.209 174.900 0.200 0.000 1.427 158 G CA -0.309 44.834 45.100 0.072 0.000 1.057 158 G HN -0.015 nan 8.290 nan 0.000 0.532 159 V N 1.932 121.993 119.914 0.245 0.000 2.488 159 V HA 0.211 4.331 4.120 0.000 0.000 0.277 159 V C -1.898 174.386 176.094 0.317 0.000 1.046 159 V CA -1.070 61.349 62.300 0.199 0.000 0.986 159 V CB 1.225 33.195 31.823 0.245 0.000 0.989 159 V HN 0.432 nan 8.190 nan 0.000 0.475 160 P HA 0.088 nan 4.420 nan 0.000 0.268 160 P C -1.165 176.220 177.300 0.141 0.000 1.204 160 P CA 0.098 63.257 63.100 0.097 0.000 0.768 160 P CB 0.164 31.911 31.700 0.078 0.000 0.842 161 Y N 2.504 122.722 120.300 -0.136 0.000 2.335 161 Y HA 0.510 5.060 4.550 0.000 0.000 0.338 161 Y C 1.113 177.100 175.900 0.145 0.000 0.977 161 Y CA -0.131 57.944 58.100 -0.042 0.000 1.114 161 Y CB 0.898 39.192 38.460 -0.277 0.000 1.182 161 Y HN 0.735 nan 8.280 nan 0.000 0.463 162 G N 3.792 112.475 108.800 -0.195 0.000 2.131 162 G HA2 -0.183 3.777 3.960 0.000 0.000 0.223 162 G HA3 -0.183 3.777 3.960 0.000 0.000 0.223 162 G C -0.313 174.458 174.900 -0.216 0.000 0.990 162 G CA -0.337 44.596 45.100 -0.278 0.000 0.671 162 G HN 0.406 nan 8.290 nan 0.000 0.521 163 K N 0.060 120.407 120.400 -0.089 0.000 2.110 163 K HA 0.770 5.090 4.320 0.000 0.000 0.263 163 K C 1.657 178.209 176.600 -0.081 0.000 0.975 163 K CA -0.025 56.217 56.287 -0.075 0.000 0.895 163 K CB 1.215 33.709 32.500 -0.011 0.000 1.060 163 K HN 0.459 nan 8.250 nan 0.000 0.448 164 A N 2.693 125.443 122.820 -0.116 0.000 1.909 164 A HA -0.201 4.119 4.320 0.000 0.000 0.221 164 A C 0.511 177.875 177.584 -0.368 0.000 1.223 164 A CA 1.637 53.543 52.037 -0.218 0.000 0.658 164 A CB -0.485 18.417 19.000 -0.164 0.000 0.831 164 A HN 0.679 nan 8.150 nan 0.000 0.462 165 H N -2.509 116.571 119.070 0.017 0.000 2.851 165 H HA 0.585 5.141 4.556 0.000 0.000 0.372 165 H C -1.149 174.210 175.328 0.053 0.000 1.158 165 H CA -0.047 56.022 56.048 0.035 0.000 1.159 165 H CB 1.904 31.681 29.762 0.025 0.000 1.757 165 H HN 0.231 nan 8.280 nan 0.000 0.546 166 T N 3.016 117.691 114.554 0.202 0.000 2.923 166 T HA 0.555 4.905 4.350 0.000 0.000 0.311 166 T C -0.912 173.861 174.700 0.122 0.000 1.183 166 T CA -0.755 61.437 62.100 0.154 0.000 1.020 166 T CB 1.749 70.731 68.868 0.189 0.000 1.165 166 T HN 0.393 nan 8.240 nan 0.000 0.482 167 L N -1.024 120.247 121.223 0.080 0.000 2.600 167 L HA 0.979 5.319 4.340 0.000 0.000 0.257 167 L C 0.721 177.611 176.870 0.034 0.000 1.048 167 L CA -0.736 54.140 54.840 0.060 0.000 0.869 167 L CB 0.891 42.984 42.059 0.057 0.000 1.482 167 L HN 0.913 nan 8.230 nan 0.000 0.408 168 G N -0.172 108.665 108.800 0.061 0.000 2.159 168 G HA2 -0.132 3.828 3.960 0.000 0.000 0.170 168 G HA3 -0.132 3.828 3.960 0.000 0.000 0.170 168 G C 0.040 175.037 174.900 0.161 0.000 1.007 168 G CA 0.077 45.242 45.100 0.110 0.000 0.672 168 G HN 0.572 nan 8.290 nan 0.000 0.507 169 L N -0.347 120.946 121.223 0.116 0.000 3.122 169 L HA 0.453 4.793 4.340 0.000 0.000 0.274 169 L C 0.549 177.543 176.870 0.207 0.000 1.222 169 L CA -0.239 54.701 54.840 0.168 0.000 1.028 169 L CB 0.768 42.863 42.059 0.061 0.000 1.386 169 L HN 0.087 nan 8.230 nan 0.000 0.578 170 K N 1.482 121.979 120.400 0.161 0.000 2.244 170 K HA 0.595 4.915 4.320 0.000 0.000 0.260 170 K C -0.810 175.880 176.600 0.149 0.000 0.951 170 K CA -0.255 56.126 56.287 0.157 0.000 0.826 170 K CB 1.225 33.777 32.500 0.087 0.000 1.108 170 K HN -0.224 nan 8.250 nan 0.000 0.433 171 K N 2.431 122.934 120.400 0.172 0.000 2.499 171 K HA 0.435 4.755 4.320 0.000 0.000 0.277 171 K C -1.126 175.483 176.600 0.015 0.000 1.025 171 K CA -0.994 55.323 56.287 0.051 0.000 0.900 171 K CB 1.481 33.955 32.500 -0.043 0.000 1.494 171 K HN 0.614 nan 8.250 nan 0.000 0.442 172 N N 0.988 119.644 118.700 -0.074 0.000 2.321 172 N HA 0.539 5.279 4.740 0.000 0.000 0.299 172 N C -0.835 174.511 175.510 -0.275 0.000 1.048 172 N CA -0.430 52.533 53.050 -0.145 0.000 0.836 172 N CB 1.709 40.138 38.487 -0.096 0.000 1.269 172 N HN 0.390 nan 8.380 nan 0.000 0.486 173 I N 1.098 121.350 120.570 -0.530 0.000 2.466 173 I HA 0.248 4.418 4.170 0.000 0.000 0.289 173 I C -0.129 175.622 176.117 -0.610 0.000 1.026 173 I CA -0.609 60.307 61.300 -0.640 0.000 1.078 173 I CB 2.410 39.877 38.000 -0.887 0.000 1.249 173 I HN 0.222 nan 8.210 nan 0.000 0.429 174 Q N 6.915 126.544 119.800 -0.284 0.000 2.348 174 Q HA 0.564 4.904 4.340 0.000 0.000 0.265 174 Q C -1.704 174.268 176.000 -0.048 0.000 0.998 174 Q CA -0.663 55.064 55.803 -0.127 0.000 0.831 174 Q CB 1.679 30.369 28.738 -0.081 0.000 1.251 174 Q HN 0.641 nan 8.270 nan 0.000 0.456 175 L N 5.915 127.169 121.223 0.052 0.000 2.307 175 L HA 0.497 4.838 4.340 0.000 0.000 0.282 175 L C -2.090 174.803 176.870 0.038 0.000 1.051 175 L CA -2.214 52.668 54.840 0.071 0.000 0.804 175 L CB 1.318 43.471 42.059 0.157 0.000 1.197 175 L HN 0.543 nan 8.230 nan 0.000 0.431 176 P HA -0.021 nan 4.420 nan 0.000 0.266 176 P C 0.670 177.976 177.300 0.009 0.000 1.193 176 P CA -0.033 63.068 63.100 0.001 0.000 0.770 176 P CB 0.525 32.217 31.700 -0.014 0.000 0.836 177 T N -1.793 112.765 114.554 0.007 0.000 2.962 177 T HA -0.145 4.205 4.350 0.000 0.000 0.270 177 T C 1.047 175.753 174.700 0.010 0.000 1.088 177 T CA 1.109 63.215 62.100 0.011 0.000 1.127 177 T CB -0.750 68.123 68.868 0.009 0.000 0.883 177 T HN 0.470 nan 8.240 nan 0.000 0.493 178 N N 0.888 119.589 118.700 0.002 0.000 2.314 178 N HA 0.016 4.756 4.740 0.000 0.000 0.200 178 N C -0.364 175.150 175.510 0.006 0.000 1.135 178 N CA -0.127 52.927 53.050 0.007 0.000 0.835 178 N CB -0.469 38.017 38.487 -0.001 0.000 0.989 178 N HN 0.200 nan 8.380 nan 0.000 0.478 179 T N 1.477 116.028 114.554 -0.005 0.000 2.867 179 T HA 0.041 4.391 4.350 0.000 0.000 0.297 179 T C 0.890 175.571 174.700 -0.032 0.000 0.989 179 T CA 0.259 62.341 62.100 -0.030 0.000 1.159 179 T CB 1.182 70.035 68.868 -0.025 0.000 0.928 179 T HN 0.262 nan 8.240 nan 0.000 0.538 180 E N 1.773 121.925 120.200 -0.081 0.000 2.389 180 E HA 0.155 4.505 4.350 0.000 0.000 0.199 180 E C 0.589 177.090 176.600 -0.164 0.000 0.978 180 E CA 0.187 56.551 56.400 -0.060 0.000 0.912 180 E CB 0.605 30.346 29.700 0.069 0.000 0.907 180 E HN 0.407 nan 8.360 nan 0.000 0.494 181 K N 0.461 120.681 120.400 -0.300 0.000 2.550 181 K HA 0.594 4.914 4.320 0.000 0.000 0.252 181 K C -2.043 174.458 176.600 -0.166 0.000 0.943 181 K CA -0.461 55.686 56.287 -0.232 0.000 0.806 181 K CB 1.958 34.220 32.500 -0.397 0.000 1.289 181 K HN 0.016 nan 8.250 nan 0.000 0.435 182 A N 2.933 125.727 122.820 -0.043 0.000 2.475 182 A HA 0.835 5.156 4.320 0.000 0.000 0.301 182 A C -1.929 175.703 177.584 0.080 0.000 1.059 182 A CA -0.670 51.322 52.037 -0.075 0.000 0.710 182 A CB 0.878 19.864 19.000 -0.023 0.000 1.288 182 A HN 0.740 nan 8.150 nan 0.000 0.408 183 Y N -1.171 119.119 120.300 -0.017 0.000 2.677 183 Y HA 0.713 5.263 4.550 0.000 0.000 0.334 183 Y C -1.627 174.271 175.900 -0.004 0.000 1.196 183 Y CA -1.427 56.657 58.100 -0.027 0.000 1.059 183 Y CB 0.783 39.208 38.460 -0.058 0.000 1.315 183 Y HN 0.540 nan 8.280 nan 0.000 0.455 184 L N 3.071 124.428 121.223 0.223 0.000 2.325 184 L HA 0.637 4.977 4.340 0.000 0.000 0.279 184 L C -0.094 176.918 176.870 0.238 0.000 1.054 184 L CA -0.857 54.098 54.840 0.192 0.000 0.804 184 L CB 1.716 43.885 42.059 0.182 0.000 1.200 184 L HN 0.763 nan 8.230 nan 0.000 0.436 185 R N 1.792 122.440 120.500 0.246 0.000 2.388 185 R HA 0.516 4.856 4.340 0.000 0.000 0.314 185 R C -1.436 175.032 176.300 0.280 0.000 0.959 185 R CA -0.254 55.991 56.100 0.241 0.000 0.851 185 R CB 1.419 31.846 30.300 0.211 0.000 1.168 185 R HN 0.643 nan 8.270 nan 0.000 0.472 186 T N 2.512 117.198 114.554 0.220 0.000 2.863 186 T HA 0.419 4.769 4.350 0.000 0.000 0.285 186 T C -0.895 173.882 174.700 0.129 0.000 1.009 186 T CA -0.502 61.726 62.100 0.215 0.000 0.989 186 T CB 1.961 71.035 68.868 0.344 0.000 1.004 186 T HN 0.456 nan 8.240 nan 0.000 0.455 187 T N 3.144 117.773 114.554 0.124 0.000 2.890 187 T HA 0.635 4.986 4.350 0.000 0.000 0.295 187 T C -0.858 173.890 174.700 0.079 0.000 0.993 187 T CA -0.498 61.652 62.100 0.083 0.000 0.979 187 T CB 0.701 69.615 68.868 0.077 0.000 0.967 187 T HN 0.594 nan 8.240 nan 0.000 0.441 188 I N 3.151 123.774 120.570 0.089 0.000 2.533 188 I HA 0.706 4.876 4.170 0.000 0.000 0.290 188 I C -0.934 175.295 176.117 0.186 0.000 1.056 188 I CA -0.371 61.004 61.300 0.126 0.000 1.057 188 I CB 1.461 39.526 38.000 0.107 0.000 1.240 188 I HN 0.752 nan 8.210 nan 0.000 0.423 189 S N 4.659 120.500 115.700 0.235 0.000 2.546 189 S HA 0.884 5.354 4.470 0.000 0.000 0.274 189 S C -0.573 174.262 174.600 0.392 0.000 1.121 189 S CA -0.638 57.717 58.200 0.259 0.000 0.887 189 S CB 1.717 64.876 63.200 -0.068 0.000 1.094 189 S HN 0.884 nan 8.310 nan 0.000 0.474 190 G N 0.114 109.211 108.800 0.495 0.000 2.489 190 G HA2 0.683 4.643 3.960 0.000 0.000 0.327 190 G HA3 0.683 4.643 3.960 0.000 0.000 0.327 190 G C -1.959 173.164 174.900 0.372 0.000 1.189 190 G CA -1.062 44.225 45.100 0.313 0.000 0.962 190 G HN 0.838 nan 8.290 nan 0.000 0.486 191 W N 0.092 121.410 121.300 0.030 0.000 3.032 191 W HA 0.622 5.282 4.660 0.001 0.000 0.335 191 W C 0.108 176.635 176.519 0.013 0.000 1.154 191 W CA 0.332 57.727 57.345 0.082 0.000 1.204 191 W CB 2.124 31.638 29.460 0.091 0.000 1.416 191 W HN 1.492 nan 8.180 nan 0.000 0.521 192 G N 2.952 111.314 108.800 -0.730 0.000 2.459 192 G HA2 0.173 4.133 3.960 0.000 0.000 0.685 192 G HA3 0.173 4.133 3.960 0.000 0.000 0.685 192 G C -1.414 173.247 174.900 -0.398 0.000 1.303 192 G CA -0.350 44.247 45.100 -0.839 0.000 0.907 192 G HN 1.571 nan 8.290 nan 0.000 0.632 193 H N -1.458 117.516 119.070 -0.159 0.000 2.779 193 H HA 0.777 5.333 4.556 0.000 0.000 0.230 193 H C 0.507 175.950 175.328 0.192 0.000 1.365 193 H CA 0.233 56.315 56.048 0.057 0.000 1.086 193 H CB -0.214 29.587 29.762 0.065 0.000 2.038 193 H HN 1.250 nan 8.280 nan 0.000 0.558 194 A N 1.424 124.381 122.820 0.228 0.000 2.386 194 A HA 0.403 4.723 4.320 0.000 0.000 0.248 194 A C 0.185 178.072 177.584 0.505 0.000 1.082 194 A CA -0.585 51.654 52.037 0.337 0.000 0.789 194 A CB 0.615 19.824 19.000 0.349 0.000 1.025 194 A HN 0.504 nan 8.150 nan 0.000 0.490 195 K N 1.771 122.356 120.400 0.308 0.000 2.095 195 K HA 0.454 4.774 4.320 0.000 0.000 0.252 195 K C -2.701 173.982 176.600 0.140 0.000 0.977 195 K CA -1.824 54.566 56.287 0.173 0.000 0.900 195 K CB 1.104 33.516 32.500 -0.147 0.000 1.060 195 K HN 0.504 nan 8.250 nan 0.000 0.449 196 P HA 0.032 nan 4.420 nan 0.000 0.276 196 P C -0.883 176.661 177.300 0.407 0.000 1.230 196 P CA -0.116 63.064 63.100 0.133 0.000 0.776 196 P CB 0.315 32.043 31.700 0.046 0.000 0.888 197 Y N 1.150 121.553 120.300 0.172 0.000 2.480 197 Y HA 0.085 4.635 4.550 0.000 0.000 0.338 197 Y C 1.402 177.367 175.900 0.109 0.000 1.220 197 Y CA 0.206 58.375 58.100 0.116 0.000 1.430 197 Y CB -0.345 38.136 38.460 0.033 0.000 1.311 197 Y HN 0.372 nan 8.280 nan 0.000 0.575 198 D N 0.142 120.675 120.400 0.222 0.000 2.411 198 D HA 0.416 5.056 4.640 0.000 0.000 0.251 198 D C -0.235 176.124 176.300 0.100 0.000 1.201 198 D CA -0.286 53.795 54.000 0.135 0.000 0.996 198 D CB 0.688 41.519 40.800 0.052 0.000 1.101 198 D HN 0.647 nan 8.370 nan 0.000 0.504 199 A N -0.511 122.358 122.820 0.081 0.000 2.561 199 A HA 0.428 4.748 4.320 0.000 0.000 0.234 199 A C 1.279 178.874 177.584 0.018 0.000 1.055 199 A CA 0.755 52.826 52.037 0.057 0.000 0.756 199 A CB -0.428 18.607 19.000 0.057 0.000 0.986 199 A HN 0.903 nan 8.150 nan 0.000 0.505 200 G N 0.512 109.310 108.800 -0.003 0.000 2.141 200 G HA2 -0.016 3.944 3.960 0.000 0.000 0.242 200 G HA3 -0.016 3.944 3.960 0.000 0.000 0.242 200 G C 0.561 175.376 174.900 -0.142 0.000 0.982 200 G CA 0.564 45.630 45.100 -0.057 0.000 0.662 200 G HN 2.133 nan 8.290 nan 0.000 0.527 201 S N -1.533 114.103 115.700 -0.107 0.000 3.682 201 S HA -0.210 4.260 4.470 0.000 0.000 0.354 201 S C 0.654 174.843 174.600 -0.686 0.000 1.034 201 S CA 1.495 59.531 58.200 -0.273 0.000 1.084 201 S CB -0.711 62.349 63.200 -0.233 0.000 0.903 201 S HN 0.968 nan 8.310 nan 0.000 0.470 202 R N 1.384 121.627 120.500 -0.428 0.000 2.230 202 R HA 0.421 4.761 4.340 0.000 0.000 0.337 202 R C 0.973 177.098 176.300 -0.292 0.000 1.063 202 R CA 0.112 55.975 56.100 -0.396 0.000 0.935 202 R CB 0.915 31.055 30.300 -0.266 0.000 1.121 202 R HN 0.362 nan 8.270 nan 0.000 0.486 203 G N 1.719 110.300 108.800 -0.365 0.000 2.539 203 G HA2 0.206 4.166 3.960 0.000 0.000 0.258 203 G HA3 0.206 4.166 3.960 0.000 0.000 0.258 203 G C -0.187 174.713 174.900 0.000 0.000 1.202 203 G CA -0.382 44.728 45.100 0.017 0.000 0.851 203 G HN 0.555 nan 8.290 nan 0.000 0.556 204 c N 0.123 118.647 118.600 -0.127 0.000 2.364 204 c HA 0.623 5.193 4.570 0.000 0.000 0.356 204 c C 1.473 175.443 174.090 -0.200 0.000 1.201 204 c CA 0.222 56.341 56.329 -0.349 0.000 2.227 204 c CB 1.289 43.173 42.510 -1.044 0.000 2.387 204 c HN 0.872 nan 8.230 nan 0.000 0.546 205 A N 0.370 123.059 122.820 -0.219 0.000 2.348 205 A HA 0.112 4.432 4.320 0.000 0.000 0.224 205 A C 1.798 179.281 177.584 -0.167 0.000 1.227 205 A CA 0.271 52.124 52.037 -0.306 0.000 0.885 205 A CB -0.362 18.175 19.000 -0.771 0.000 0.933 205 A HN 0.974 nan 8.150 nan 0.000 0.506 206 E N -0.751 119.343 120.200 -0.177 0.000 2.072 206 E HA -0.181 4.169 4.350 0.000 0.000 0.190 206 E C 1.239 177.465 176.600 -0.623 0.000 0.982 206 E CA 1.403 57.610 56.400 -0.321 0.000 0.803 206 E CB -0.100 29.288 29.700 -0.519 0.000 0.755 206 E HN 0.786 nan 8.360 nan 0.000 0.453 207 W N 0.775 121.902 121.300 -0.290 0.000 2.907 207 W HA 0.183 4.843 4.660 0.000 0.000 0.271 207 W C 0.810 176.968 176.519 -0.602 0.000 1.253 207 W CA -0.418 56.662 57.345 -0.441 0.000 1.501 207 W CB -0.076 29.141 29.460 -0.404 0.000 1.047 207 W HN 0.057 nan 8.180 nan 0.000 0.610 208 c N 1.129 119.580 118.600 -0.249 0.000 2.566 208 c HA 0.461 5.031 4.570 0.000 0.000 0.393 208 c C 0.241 174.194 174.090 -0.228 0.000 1.309 208 c CA -1.746 54.405 56.329 -0.297 0.000 1.801 208 c CB -1.611 40.752 42.510 -0.245 0.000 2.493 208 c HN 0.047 nan 8.230 nan 0.000 0.575 209 F N 4.159 124.108 119.950 -0.001 0.000 2.504 209 F HA 0.533 5.060 4.527 0.000 0.000 0.369 209 F C 1.196 176.985 175.800 -0.019 0.000 1.082 209 F CA 0.414 58.409 58.000 -0.008 0.000 1.216 209 F CB 0.342 39.339 39.000 -0.004 0.000 1.108 209 F HN 0.571 nan 8.300 nan 0.000 0.554 210 R N 0.927 121.500 120.500 0.123 0.000 2.836 210 R HA 0.595 4.935 4.340 0.000 0.000 0.269 210 R C -1.138 175.049 176.300 -0.187 0.000 1.010 210 R CA -0.952 55.121 56.100 -0.045 0.000 0.930 210 R CB 2.005 32.219 30.300 -0.144 0.000 1.218 210 R HN 0.435 nan 8.270 nan 0.000 0.473 211 T N 2.262 116.698 114.554 -0.197 0.000 2.892 211 T HA 0.345 4.695 4.350 0.000 0.000 0.311 211 T C -0.600 174.026 174.700 -0.123 0.000 1.033 211 T CA -0.693 61.322 62.100 -0.142 0.000 0.991 211 T CB 0.437 69.293 68.868 -0.020 0.000 0.981 211 T HN 0.276 nan 8.240 nan 0.000 0.457 212 H N 1.476 120.601 119.070 0.093 0.000 2.508 212 H HA 0.631 5.187 4.556 0.000 0.000 0.358 212 H C 0.266 175.479 175.328 -0.191 0.000 1.212 212 H CA -0.455 55.597 56.048 0.006 0.000 1.356 212 H CB 1.148 30.993 29.762 0.138 0.000 1.525 212 H HN 0.407 nan 8.280 nan 0.000 0.578 213 T N 1.765 116.170 114.554 -0.249 0.000 2.900 213 T HA 0.487 4.837 4.350 0.000 0.000 0.295 213 T C 0.366 174.697 174.700 -0.614 0.000 1.044 213 T CA -0.650 61.243 62.100 -0.345 0.000 0.995 213 T CB 1.310 70.065 68.868 -0.188 0.000 1.072 213 T HN 0.305 nan 8.240 nan 0.000 0.473 214 I N 2.270 122.544 120.570 -0.492 0.000 2.362 214 I HA 0.593 4.763 4.170 0.000 0.000 0.289 214 I C 0.113 176.051 176.117 -0.299 0.000 0.994 214 I CA -0.939 60.076 61.300 -0.474 0.000 1.158 214 I CB 1.404 39.264 38.000 -0.232 0.000 1.315 214 I HN 0.666 nan 8.210 nan 0.000 0.451 215 A N 8.024 130.662 122.820 -0.304 0.000 2.276 215 A HA 0.720 5.040 4.320 0.000 0.000 0.316 215 A C -0.551 176.964 177.584 -0.115 0.000 1.229 215 A CA -0.468 51.450 52.037 -0.199 0.000 0.851 215 A CB 0.610 19.517 19.000 -0.155 0.000 1.165 215 A HN 0.534 nan 8.150 nan 0.000 0.513 216 I N 2.965 123.482 120.570 -0.088 0.000 2.330 216 I HA 0.243 4.413 4.170 0.000 0.000 0.289 216 I C -0.060 176.067 176.117 0.017 0.000 1.001 216 I CA -0.251 61.063 61.300 0.023 0.000 1.193 216 I CB 0.637 38.595 38.000 -0.070 0.000 1.345 216 I HN 0.770 nan 8.210 nan 0.000 0.461 217 N N 5.180 123.942 118.700 0.104 0.000 2.740 217 N HA -0.259 4.481 4.740 0.000 0.000 0.248 217 N C 0.448 175.968 175.510 0.017 0.000 1.062 217 N CA 1.060 54.154 53.050 0.072 0.000 0.704 217 N CB -1.143 37.380 38.487 0.059 0.000 0.968 217 N HN 0.832 nan 8.380 nan 0.000 0.547 218 N N -3.235 115.467 118.700 0.003 0.000 2.900 218 N HA -0.237 4.504 4.740 0.000 0.000 0.240 218 N C -0.244 175.238 175.510 -0.047 0.000 0.953 218 N CA 1.390 54.428 53.050 -0.021 0.000 0.950 218 N CB -0.776 37.707 38.487 -0.007 0.000 1.102 218 N HN 0.658 nan 8.380 nan 0.000 0.593 219 A N 0.209 122.988 122.820 -0.067 0.000 2.288 219 A HA 0.559 4.879 4.320 0.000 0.000 0.320 219 A C -0.120 177.380 177.584 -0.141 0.000 1.217 219 A CA -0.517 51.464 52.037 -0.093 0.000 0.840 219 A CB 0.554 19.497 19.000 -0.095 0.000 1.179 219 A HN 0.205 nan 8.150 nan 0.000 0.504 220 N N 2.184 120.803 118.700 -0.135 0.000 2.434 220 N HA 0.085 4.825 4.740 0.000 0.000 0.268 220 N C 0.615 175.985 175.510 -0.234 0.000 1.256 220 N CA 0.589 53.539 53.050 -0.167 0.000 0.914 220 N CB 1.075 39.490 38.487 -0.121 0.000 1.088 220 N HN 0.671 nan 8.380 nan 0.000 0.478 221 T N 1.114 115.458 114.554 -0.350 0.000 3.058 221 T HA 0.240 4.590 4.350 0.000 0.000 0.247 221 T C -0.095 174.165 174.700 -0.733 0.000 0.987 221 T CA 0.428 62.156 62.100 -0.620 0.000 1.062 221 T CB 0.262 68.583 68.868 -0.912 0.000 1.048 221 T HN 0.297 nan 8.240 nan 0.000 0.468 222 F N 1.482 121.360 119.950 -0.121 0.000 2.563 222 F HA 0.623 5.150 4.527 0.000 0.000 0.316 222 F C -0.057 175.645 175.800 -0.164 0.000 1.076 222 F CA -1.262 56.677 58.000 -0.103 0.000 0.921 222 F CB 1.603 40.552 39.000 -0.086 0.000 1.209 222 F HN -0.204 nan 8.300 nan 0.000 0.462 223 Q N 1.384 121.259 119.800 0.126 0.000 2.337 223 Q HA 0.386 4.726 4.340 0.000 0.000 0.266 223 Q C -1.375 174.758 176.000 0.222 0.000 1.023 223 Q CA -0.655 55.186 55.803 0.064 0.000 0.829 223 Q CB 2.247 31.019 28.738 0.057 0.000 1.306 223 Q HN 0.715 nan 8.270 nan 0.000 0.449 224 H N 1.736 120.853 119.070 0.078 0.000 2.718 224 H HA 0.159 4.715 4.556 0.000 0.000 0.295 224 H C -0.787 174.567 175.328 0.045 0.000 1.051 224 H CA -0.460 55.654 56.048 0.109 0.000 1.260 224 H CB 1.385 31.283 29.762 0.227 0.000 1.403 224 H HN 0.382 nan 8.280 nan 0.000 0.488 225 Q N 4.835 124.717 119.800 0.137 0.000 2.314 225 Q HA 0.207 4.547 4.340 0.000 0.000 0.257 225 Q C -0.767 175.267 176.000 0.057 0.000 0.975 225 Q CA -0.656 55.178 55.803 0.051 0.000 0.933 225 Q CB 0.616 29.371 28.738 0.028 0.000 1.195 225 Q HN 0.647 nan 8.270 nan 0.000 0.426 226 L N 4.862 126.118 121.223 0.054 0.000 2.352 226 L HA 0.474 4.814 4.340 0.000 0.000 0.272 226 L C 0.497 177.482 176.870 0.191 0.000 1.109 226 L CA -0.491 54.426 54.840 0.128 0.000 0.952 226 L CB 0.114 42.268 42.059 0.158 0.000 1.314 226 L HN 0.695 nan 8.230 nan 0.000 0.427 227 G N 1.342 110.196 108.800 0.089 0.000 3.075 227 G HA2 0.693 4.653 3.960 0.000 0.000 0.253 227 G HA3 0.693 4.653 3.960 0.000 0.000 0.253 227 G C -0.691 174.192 174.900 -0.027 0.000 1.353 227 G CA -0.559 44.484 45.100 -0.095 0.000 1.051 227 G HN 0.523 nan 8.290 nan 0.000 0.553 228 A N -0.627 122.054 122.820 -0.231 0.000 2.454 228 A HA 0.504 4.824 4.320 0.000 0.000 0.260 228 A C 0.923 178.498 177.584 -0.016 0.000 1.106 228 A CA -0.319 51.694 52.037 -0.039 0.000 0.780 228 A CB 0.119 19.062 19.000 -0.094 0.000 1.044 228 A HN 0.519 nan 8.150 nan 0.000 0.498 229 L N 2.448 123.692 121.223 0.034 0.000 2.554 229 L HA 0.278 4.618 4.340 0.000 0.000 0.225 229 L C 1.331 178.227 176.870 0.043 0.000 1.104 229 L CA 0.681 55.547 54.840 0.042 0.000 0.866 229 L CB -0.141 41.963 42.059 0.075 0.000 1.047 229 L HN 1.109 nan 8.230 nan 0.000 0.468 230 G N -0.494 108.330 108.800 0.041 0.000 2.638 230 G HA2 -0.199 3.761 3.960 0.000 0.000 0.269 230 G HA3 -0.199 3.761 3.960 0.000 0.000 0.269 230 G C 0.459 175.402 174.900 0.072 0.000 1.141 230 G CA -0.108 45.018 45.100 0.043 0.000 1.081 230 G HN 0.244 nan 8.290 nan 0.000 0.527 231 c N 0.420 119.064 118.600 0.072 0.000 2.422 231 c HA -0.039 4.531 4.570 0.000 0.000 0.279 231 c C 3.181 177.356 174.090 0.143 0.000 1.305 231 c CA 1.743 58.144 56.329 0.119 0.000 1.757 231 c CB -0.994 41.572 42.510 0.093 0.000 1.962 231 c HN 1.183 nan 8.230 nan 0.000 0.499 232 S N 1.504 117.223 115.700 0.031 0.000 2.442 232 S HA -0.011 4.459 4.470 0.000 0.000 0.236 232 S C 1.605 176.311 174.600 0.176 0.000 1.007 232 S CA 1.208 59.398 58.200 -0.017 0.000 0.965 232 S CB -0.363 62.775 63.200 -0.103 0.000 0.773 232 S HN 0.638 nan 8.310 nan 0.000 0.504 233 A N 1.247 124.160 122.820 0.154 0.000 2.278 233 A HA 0.296 4.616 4.320 0.000 0.000 0.212 233 A C 0.654 178.347 177.584 0.181 0.000 1.213 233 A CA -0.464 51.664 52.037 0.152 0.000 0.840 233 A CB -0.892 18.164 19.000 0.094 0.000 0.866 233 A HN 0.664 nan 8.150 nan 0.000 0.489 234 N N 0.672 119.530 118.700 0.262 0.000 2.411 234 N HA 0.066 4.806 4.740 0.000 0.000 0.261 234 N C -1.738 173.861 175.510 0.149 0.000 1.248 234 N CA -1.019 52.167 53.050 0.226 0.000 0.885 234 N CB 0.968 39.651 38.487 0.328 0.000 1.062 234 N HN -0.038 nan 8.380 nan 0.000 0.471 235 P HA -0.108 nan 4.420 nan 0.000 0.216 235 P C -0.117 177.182 177.300 -0.001 0.000 1.150 235 P CA 1.054 64.180 63.100 0.044 0.000 0.837 235 P CB 0.221 31.944 31.700 0.038 0.000 0.786 236 I N 1.157 121.723 120.570 -0.007 0.000 2.270 236 I HA 0.016 4.186 4.170 0.000 0.000 0.300 236 I C 0.995 176.973 176.117 -0.232 0.000 1.186 236 I CA 0.237 61.493 61.300 -0.073 0.000 1.431 236 I CB -0.750 37.239 38.000 -0.018 0.000 1.485 236 I HN 0.110 nan 8.210 nan 0.000 0.650 237 N N 3.265 121.783 118.700 -0.305 0.000 2.268 237 N HA -0.036 4.704 4.740 0.000 0.000 0.204 237 N C 0.443 175.532 175.510 -0.702 0.000 1.124 237 N CA -0.280 52.388 53.050 -0.636 0.000 0.838 237 N CB 0.125 38.481 38.487 -0.218 0.000 0.994 237 N HN 0.461 nan 8.380 nan 0.000 0.489 238 N N 0.572 118.985 118.700 -0.478 0.000 2.380 238 N HA 0.014 4.754 4.740 0.000 0.000 0.255 238 N C 0.325 175.639 175.510 -0.326 0.000 1.158 238 N CA -0.249 52.604 53.050 -0.328 0.000 0.878 238 N CB 0.476 38.864 38.487 -0.165 0.000 1.138 238 N HN 0.367 nan 8.380 nan 0.000 0.509 239 Q N -0.362 119.067 119.800 -0.618 0.000 2.425 239 Q HA 0.195 4.535 4.340 0.000 0.000 0.204 239 Q C -0.104 175.848 176.000 -0.080 0.000 0.933 239 Q CA 0.058 55.675 55.803 -0.310 0.000 0.939 239 Q CB 0.393 28.981 28.738 -0.249 0.000 1.044 239 Q HN 0.239 nan 8.270 nan 0.000 0.513 240 S N 2.344 117.969 115.700 -0.126 0.000 2.579 240 S HA 0.050 4.520 4.470 0.000 0.000 0.275 240 S C -1.578 172.968 174.600 -0.091 0.000 1.345 240 S CA -0.772 57.503 58.200 0.126 0.000 1.031 240 S CB 0.510 63.827 63.200 0.194 0.000 0.892 240 S HN 0.219 nan 8.310 nan 0.000 0.529 241 P HA 0.139 nan 4.420 nan 0.000 0.255 241 P C 0.363 177.699 177.300 0.061 0.000 1.427 241 P CA -0.070 62.996 63.100 -0.057 0.000 0.863 241 P CB -0.480 31.125 31.700 -0.160 0.000 1.444 242 G N 0.848 109.751 108.800 0.172 0.000 2.503 242 G HA2 -0.021 3.939 3.960 0.000 0.000 0.257 242 G HA3 -0.021 3.939 3.960 0.000 0.000 0.257 242 G C 0.029 174.769 174.900 -0.266 0.000 1.214 242 G CA -0.614 44.354 45.100 -0.221 0.000 0.839 242 G HN 0.233 nan 8.290 nan 0.000 0.559 243 N N 1.621 120.005 118.700 -0.527 0.000 3.193 243 N HA -0.006 4.734 4.740 0.000 0.000 0.312 243 N C 1.202 176.702 175.510 -0.017 0.000 1.261 243 N CA -0.489 52.458 53.050 -0.172 0.000 1.208 243 N CB 0.003 38.485 38.487 -0.007 0.000 1.471 243 N HN 0.772 nan 8.380 nan 0.000 0.548 244 W N 1.154 122.423 121.300 -0.052 0.000 2.576 244 W HA 0.134 4.794 4.660 0.000 0.000 0.270 244 W C 1.041 177.649 176.519 0.149 0.000 1.255 244 W CA 0.489 57.931 57.345 0.161 0.000 1.314 244 W CB -0.716 28.863 29.460 0.198 0.000 1.101 244 W HN 0.201 nan 8.180 nan 0.000 0.595 245 A N 1.546 123.940 122.820 -0.710 0.000 1.975 245 A HA 0.157 4.477 4.320 0.000 0.000 0.215 245 A C -1.676 175.782 177.584 -0.210 0.000 1.170 245 A CA 0.215 51.874 52.037 -0.629 0.000 0.656 245 A CB -1.821 16.534 19.000 -1.074 0.000 0.821 245 A HN 0.029 nan 8.150 nan 0.000 0.449 246 P HA 0.098 nan 4.420 nan 0.000 0.266 246 P C -0.852 176.516 177.300 0.113 0.000 1.195 246 P CA 0.146 63.282 63.100 0.060 0.000 0.768 246 P CB 0.374 32.176 31.700 0.170 0.000 0.838 247 D N 3.543 124.021 120.400 0.130 0.000 2.312 247 D HA 0.156 4.796 4.640 0.000 0.000 0.252 247 D C 0.562 176.868 176.300 0.010 0.000 1.150 247 D CA 0.131 54.185 54.000 0.089 0.000 0.870 247 D CB 0.900 41.812 40.800 0.187 0.000 1.153 247 D HN 0.140 nan 8.370 nan 0.000 0.457 248 R N 0.417 120.694 120.500 -0.371 0.000 2.549 248 R HA 0.542 4.882 4.340 0.000 0.000 0.259 248 R C -0.140 175.938 176.300 -0.371 0.000 1.095 248 R CA -0.685 54.924 56.100 -0.818 0.000 1.148 248 R CB 0.478 29.699 30.300 -1.798 0.000 1.181 248 R HN 0.410 nan 8.270 nan 0.000 0.571 249 A N 0.917 123.513 122.820 -0.374 0.000 2.539 249 A HA 0.454 4.774 4.320 0.000 0.000 0.306 249 A C 0.891 178.544 177.584 0.115 0.000 1.392 249 A CA 0.436 52.492 52.037 0.032 0.000 1.060 249 A CB -1.210 17.801 19.000 0.018 0.000 1.134 249 A HN 0.837 nan 8.150 nan 0.000 0.542 250 G N 1.174 110.068 108.800 0.156 0.000 2.159 250 G HA2 -0.209 3.751 3.960 0.000 0.000 0.256 250 G HA3 -0.209 3.751 3.960 0.000 0.000 0.256 250 G C -0.042 175.056 174.900 0.331 0.000 0.977 250 G CA 0.380 45.612 45.100 0.220 0.000 0.652 250 G HN 1.915 nan 8.290 nan 0.000 0.531 251 W N -1.852 119.486 121.300 0.063 0.000 3.059 251 W HA 0.647 5.308 4.660 0.001 0.000 0.329 251 W C -0.804 175.742 176.519 0.045 0.000 1.246 251 W CA -0.913 56.461 57.345 0.049 0.000 1.190 251 W CB 0.495 29.980 29.460 0.042 0.000 1.423 251 W HN 0.482 nan 8.180 nan 0.000 0.571 252 c N 1.145 120.037 118.600 0.486 0.000 2.994 252 c HA 0.621 5.191 4.570 0.000 0.000 0.305 252 c C -2.308 172.104 174.090 0.537 0.000 1.251 252 c CA -1.293 55.236 56.329 0.334 0.000 1.478 252 c CB 2.287 44.942 42.510 0.243 0.000 1.922 252 c HN 0.212 nan 8.230 nan 0.000 0.472 253 P HA 0.326 nan 4.420 nan 0.000 0.275 253 P C 0.559 178.059 177.300 0.333 0.000 1.227 253 P CA 1.366 64.729 63.100 0.439 0.000 0.781 253 P CB 0.402 32.393 31.700 0.484 0.000 0.906 254 G N 1.465 110.414 108.800 0.248 0.000 2.198 254 G HA2 -0.241 3.719 3.960 0.000 0.000 0.257 254 G HA3 -0.241 3.719 3.960 0.000 0.000 0.257 254 G C -0.253 174.756 174.900 0.181 0.000 1.042 254 G CA 0.082 45.302 45.100 0.201 0.000 0.791 254 G HN 0.568 nan 8.290 nan 0.000 0.502 255 M N -0.605 119.118 119.600 0.206 0.000 2.578 255 M HA 0.680 5.160 4.480 0.000 0.000 0.276 255 M C 0.035 176.437 176.300 0.170 0.000 1.245 255 M CA -0.277 55.121 55.300 0.164 0.000 0.871 255 M CB 1.727 34.440 32.600 0.188 0.000 1.722 255 M HN 0.881 nan 8.290 nan 0.000 0.473 256 A N 2.132 125.018 122.820 0.109 0.000 2.407 256 A HA 0.536 4.857 4.320 0.000 0.000 0.248 256 A C -0.621 177.017 177.584 0.091 0.000 1.082 256 A CA -0.438 51.659 52.037 0.100 0.000 0.785 256 A CB 0.223 19.235 19.000 0.020 0.000 1.020 256 A HN 0.601 nan 8.150 nan 0.000 0.489 257 V N 5.007 124.951 119.914 0.052 0.000 2.488 257 V HA 0.217 4.337 4.120 0.000 0.000 0.277 257 V C -1.620 174.501 176.094 0.045 0.000 1.046 257 V CA -1.008 61.320 62.300 0.046 0.000 0.986 257 V CB 0.685 32.486 31.823 -0.038 0.000 0.989 257 V HN 0.888 nan 8.190 nan 0.000 0.475 258 P HA 0.064 nan 4.420 nan 0.000 0.267 258 P C -0.249 177.062 177.300 0.018 0.000 1.200 258 P CA 0.018 63.139 63.100 0.035 0.000 0.772 258 P CB 0.337 32.060 31.700 0.038 0.000 0.855 259 T N 3.876 118.435 114.554 0.008 0.000 2.767 259 T HA 0.316 4.666 4.350 0.000 0.000 0.288 259 T C 0.388 175.075 174.700 -0.022 0.000 0.963 259 T CA -0.506 61.602 62.100 0.014 0.000 1.019 259 T CB 0.398 69.281 68.868 0.026 0.000 0.923 259 T HN 0.267 nan 8.240 nan 0.000 0.468 260 R N 2.876 123.349 120.500 -0.045 0.000 2.295 260 R HA 0.471 4.811 4.340 0.000 0.000 0.324 260 R C -0.535 175.739 176.300 -0.043 0.000 0.968 260 R CA -0.771 55.262 56.100 -0.112 0.000 0.837 260 R CB 0.966 31.047 30.300 -0.365 0.000 1.133 260 R HN 0.442 nan 8.270 nan 0.000 0.450 261 I N 3.373 123.901 120.570 -0.069 0.000 2.330 261 I HA 0.237 4.407 4.170 0.000 0.000 0.289 261 I C -0.474 175.555 176.117 -0.147 0.000 1.001 261 I CA -0.415 60.824 61.300 -0.102 0.000 1.193 261 I CB 1.451 39.319 38.000 -0.218 0.000 1.345 261 I HN 0.516 nan 8.210 nan 0.000 0.461 262 D N 6.461 126.742 120.400 -0.198 0.000 2.425 262 D HA 0.271 4.911 4.640 0.000 0.000 0.240 262 D C -0.286 175.807 176.300 -0.345 0.000 1.080 262 D CA -0.298 53.395 54.000 -0.511 0.000 0.836 262 D CB 3.096 43.104 40.800 -1.319 0.000 1.125 262 D HN 0.061 nan 8.370 nan 0.000 0.525 263 V N 3.532 123.358 119.914 -0.147 0.000 2.455 263 V HA 0.154 4.274 4.120 0.000 0.000 0.273 263 V C 0.784 176.984 176.094 0.176 0.000 1.045 263 V CA -0.478 61.852 62.300 0.051 0.000 0.976 263 V CB 0.665 32.517 31.823 0.049 0.000 0.993 263 V HN 0.331 nan 8.190 nan 0.000 0.475 264 L N 4.213 125.540 121.223 0.173 0.000 2.417 264 L HA 0.322 4.662 4.340 0.000 0.000 0.268 264 L C 0.790 177.707 176.870 0.079 0.000 1.158 264 L CA -0.188 54.749 54.840 0.163 0.000 0.819 264 L CB 0.387 42.472 42.059 0.044 0.000 1.112 264 L HN 0.589 nan 8.230 nan 0.000 0.458 265 N N 1.454 120.170 118.700 0.026 0.000 2.518 265 N HA -0.018 4.723 4.740 0.000 0.000 0.266 265 N C 0.504 176.000 175.510 -0.023 0.000 1.196 265 N CA 0.179 53.229 53.050 -0.000 0.000 0.947 265 N CB 0.706 39.175 38.487 -0.029 0.000 1.098 265 N HN 0.470 nan 8.380 nan 0.000 0.450 266 N N 0.156 118.856 118.700 -0.001 0.000 2.609 266 N HA -0.057 4.683 4.740 0.000 0.000 0.190 266 N C 0.750 176.256 175.510 -0.007 0.000 1.157 266 N CA 0.459 53.509 53.050 -0.000 0.000 0.918 266 N CB 0.160 38.656 38.487 0.016 0.000 0.978 266 N HN 0.432 nan 8.380 nan 0.000 0.448 267 S N -0.077 115.610 115.700 -0.021 0.000 2.515 267 S HA 0.071 4.541 4.470 0.000 0.000 0.231 267 S C 1.465 176.053 174.600 -0.021 0.000 0.987 267 S CA 0.475 58.664 58.200 -0.018 0.000 0.936 267 S CB 0.026 63.211 63.200 -0.025 0.000 0.766 267 S HN 0.351 nan 8.310 nan 0.000 0.528 268 L N 0.982 122.173 121.223 -0.054 0.000 2.529 268 L HA 0.103 4.444 4.340 0.000 0.000 0.223 268 L C 0.530 177.438 176.870 0.063 0.000 1.113 268 L CA 0.210 55.017 54.840 -0.054 0.000 0.861 268 L CB -0.635 41.218 42.059 -0.343 0.000 1.012 268 L HN 0.086 nan 8.230 nan 0.000 0.461 269 T N 1.541 116.116 114.554 0.036 0.000 2.867 269 T HA 0.296 4.646 4.350 0.000 0.000 0.297 269 T C 0.801 175.536 174.700 0.059 0.000 0.989 269 T CA 0.697 62.828 62.100 0.051 0.000 1.159 269 T CB 0.442 69.326 68.868 0.027 0.000 0.928 269 T HN 0.540 nan 8.240 nan 0.000 0.538 270 G N 3.155 111.996 108.800 0.068 0.000 2.460 270 G HA2 0.100 4.060 3.960 0.000 0.000 0.259 270 G HA3 0.100 4.060 3.960 0.000 0.000 0.259 270 G C 0.024 174.966 174.900 0.071 0.000 0.959 270 G CA 0.004 45.137 45.100 0.055 0.000 1.330 270 G HN 1.786 nan 8.290 nan 0.000 0.451 271 S N -1.325 114.431 115.700 0.094 0.000 2.769 271 S HA 0.658 5.128 4.470 0.000 0.000 0.283 271 S C -0.611 174.076 174.600 0.146 0.000 0.936 271 S CA 0.363 58.629 58.200 0.109 0.000 0.893 271 S CB 1.009 64.282 63.200 0.122 0.000 1.125 271 S HN 2.372 nan 8.310 nan 0.000 0.464 272 T N 1.074 115.686 114.554 0.097 0.000 2.771 272 T HA 0.768 5.118 4.350 0.000 0.000 0.281 272 T C -0.363 174.395 174.700 0.096 0.000 0.982 272 T CA -0.705 61.404 62.100 0.014 0.000 0.978 272 T CB 0.009 68.847 68.868 -0.051 0.000 0.930 272 T HN 1.444 nan 8.240 nan 0.000 0.447 273 F N 1.412 121.381 119.950 0.032 0.000 2.598 273 F HA 0.838 5.365 4.527 0.000 0.000 0.327 273 F C -0.050 175.787 175.800 0.062 0.000 1.057 273 F CA -1.316 56.710 58.000 0.043 0.000 0.957 273 F CB 1.079 40.110 39.000 0.052 0.000 1.278 273 F HN 0.647 nan 8.300 nan 0.000 0.484 274 S N 0.780 116.631 115.700 0.251 0.000 2.578 274 S HA 0.582 5.053 4.470 0.000 0.000 0.283 274 S C -1.396 173.399 174.600 0.325 0.000 1.195 274 S CA -0.533 57.770 58.200 0.171 0.000 1.050 274 S CB 1.328 64.598 63.200 0.117 0.000 1.012 274 S HN 0.874 nan 8.310 nan 0.000 0.511 275 Y N 0.649 121.014 120.300 0.108 0.000 2.409 275 Y HA 0.654 5.205 4.550 0.000 0.000 0.343 275 Y C -0.660 175.287 175.900 0.078 0.000 0.973 275 Y CA -0.797 57.389 58.100 0.143 0.000 1.064 275 Y CB 1.695 40.233 38.460 0.131 0.000 1.207 275 Y HN 0.941 nan 8.280 nan 0.000 0.452 276 E N 5.154 125.152 120.200 -0.336 0.000 2.291 276 E HA 0.193 4.543 4.350 0.000 0.000 0.276 276 E C -2.304 173.994 176.600 -0.503 0.000 0.896 276 E CA -0.851 55.395 56.400 -0.257 0.000 0.774 276 E CB 1.382 31.014 29.700 -0.113 0.000 1.227 276 E HN 0.735 nan 8.360 nan 0.000 0.413 277 Y N 3.645 123.689 120.300 -0.426 0.000 2.367 277 Y HA 0.319 4.869 4.550 0.000 0.000 0.342 277 Y C -0.754 174.891 175.900 -0.425 0.000 0.979 277 Y CA -0.226 57.616 58.100 -0.430 0.000 1.161 277 Y CB 0.725 38.998 38.460 -0.313 0.000 1.155 277 Y HN 0.285 nan 8.280 nan 0.000 0.503 278 K N 6.603 126.662 120.400 -0.568 0.000 2.316 278 K HA 0.301 4.621 4.320 0.000 0.000 0.267 278 K C -1.389 175.111 176.600 -0.166 0.000 1.025 278 K CA -0.562 55.547 56.287 -0.298 0.000 0.896 278 K CB 0.955 33.344 32.500 -0.185 0.000 1.124 278 K HN 0.359 nan 8.250 nan 0.000 0.451 279 F N 1.875 121.867 119.950 0.071 0.000 2.429 279 F HA 0.103 4.630 4.527 -0.000 0.000 0.348 279 F C 1.230 177.236 175.800 0.343 0.000 1.109 279 F CA -0.668 57.403 58.000 0.118 0.000 1.232 279 F CB 0.682 39.780 39.000 0.163 0.000 1.157 279 F HN 0.438 nan 8.300 nan 0.000 0.564 280 Q N 1.996 122.250 119.800 0.756 0.000 2.300 280 Q HA 0.116 4.456 4.340 0.000 0.000 0.280 280 Q C 0.012 176.349 176.000 0.561 0.000 1.033 280 Q CA -0.367 55.731 55.803 0.492 0.000 0.903 280 Q CB 0.631 29.592 28.738 0.372 0.000 1.195 280 Q HN 0.802 nan 8.270 nan 0.000 0.386 281 S N 4.124 120.056 115.700 0.386 0.000 2.549 281 S HA 0.299 4.769 4.470 0.000 0.000 0.283 281 S C -0.920 173.910 174.600 0.384 0.000 1.320 281 S CA -0.482 57.923 58.200 0.342 0.000 1.058 281 S CB 0.406 63.728 63.200 0.203 0.000 0.882 281 S HN 0.663 nan 8.310 nan 0.000 0.498 282 W N 1.664 122.971 121.300 0.012 0.000 3.419 282 W HA 0.452 5.112 4.660 -0.000 0.000 0.298 282 W C -1.810 174.562 176.519 -0.245 0.000 1.260 282 W CA -0.325 56.952 57.345 -0.114 0.000 1.199 282 W CB 1.044 30.405 29.460 -0.165 0.000 1.349 282 W HN 0.729 nan 8.180 nan 0.000 0.557 283 T N 4.066 118.087 114.554 -0.887 0.000 2.824 283 T HA 0.266 4.617 4.350 0.000 0.000 0.282 283 T C -0.773 173.047 174.700 -1.467 0.000 0.993 283 T CA -0.710 60.863 62.100 -0.878 0.000 0.967 283 T CB 1.281 69.850 68.868 -0.498 0.000 0.960 283 T HN 0.436 nan 8.240 nan 0.000 0.441 284 N N 2.256 120.275 118.700 -1.135 0.000 2.430 284 N HA 0.055 4.795 4.740 0.000 0.000 0.265 284 N C 1.025 176.240 175.510 -0.492 0.000 1.100 284 N CA -0.623 51.879 53.050 -0.913 0.000 0.961 284 N CB 0.512 38.746 38.487 -0.421 0.000 1.075 284 N HN 0.583 nan 8.380 nan 0.000 0.478 285 N N 3.664 122.134 118.700 -0.384 0.000 2.461 285 N HA 0.047 4.787 4.740 0.000 0.000 0.188 285 N C 1.075 176.495 175.510 -0.149 0.000 1.134 285 N CA 0.618 53.526 53.050 -0.236 0.000 0.878 285 N CB 0.050 38.419 38.487 -0.196 0.000 0.972 285 N HN 0.752 nan 8.380 nan 0.000 0.456 286 G N -0.502 108.222 108.800 -0.127 0.000 2.166 286 G HA2 -0.354 3.606 3.960 0.000 0.000 0.260 286 G HA3 -0.354 3.606 3.960 0.000 0.000 0.260 286 G C 0.872 175.750 174.900 -0.038 0.000 0.986 286 G CA 1.121 46.180 45.100 -0.069 0.000 0.683 286 G HN 0.698 nan 8.290 nan 0.000 0.527 287 T N -3.571 110.958 114.554 -0.043 0.000 3.081 287 T HA 0.246 4.596 4.350 0.000 0.000 0.250 287 T C 0.957 175.658 174.700 0.002 0.000 1.100 287 T CA 1.037 63.119 62.100 -0.031 0.000 1.038 287 T CB 0.198 69.030 68.868 -0.061 0.000 0.962 287 T HN 0.425 nan 8.240 nan 0.000 0.516 288 N N 0.390 119.114 118.700 0.040 0.000 2.588 288 N HA 0.404 5.145 4.740 0.000 0.000 0.298 288 N C 0.299 175.903 175.510 0.157 0.000 1.718 288 N CA 0.300 53.424 53.050 0.123 0.000 0.888 288 N CB 0.502 39.080 38.487 0.152 0.000 1.389 288 N HN 0.585 nan 8.380 nan 0.000 0.491 289 G N 0.967 109.823 108.800 0.093 0.000 2.698 289 G HA2 -0.210 3.750 3.960 0.000 0.000 0.225 289 G HA3 -0.210 3.750 3.960 0.000 0.000 0.225 289 G C -1.240 173.690 174.900 0.050 0.000 1.345 289 G CA -0.652 44.490 45.100 0.070 0.000 0.871 289 G HN 0.341 nan 8.290 nan 0.000 0.540 290 D N 0.174 120.629 120.400 0.092 0.000 2.437 290 D HA 0.735 5.375 4.640 0.000 0.000 0.259 290 D C 0.543 176.843 176.300 0.000 0.000 1.118 290 D CA 0.747 54.753 54.000 0.010 0.000 1.017 290 D CB 1.592 42.385 40.800 -0.011 0.000 1.120 290 D HN 1.328 nan 8.370 nan 0.000 0.541 291 A N 0.553 123.221 122.820 -0.252 0.000 2.427 291 A HA 0.665 4.985 4.320 0.000 0.000 0.298 291 A C -1.562 175.736 177.584 -0.477 0.000 1.036 291 A CA -0.614 51.336 52.037 -0.146 0.000 0.701 291 A CB 0.783 19.795 19.000 0.019 0.000 1.250 291 A HN 0.363 nan 8.150 nan 0.000 0.412 292 F N 0.253 120.252 119.950 0.082 0.000 2.599 292 F HA 0.643 5.170 4.527 0.001 0.000 0.311 292 F C -1.046 174.635 175.800 -0.198 0.000 1.076 292 F CA -0.563 57.419 58.000 -0.030 0.000 0.937 292 F CB 1.979 40.968 39.000 -0.017 0.000 1.282 292 F HN 0.479 nan 8.300 nan 0.000 0.460 293 Y N 1.302 121.697 120.300 0.158 0.000 2.326 293 Y HA 0.649 5.199 4.550 0.000 0.000 0.331 293 Y C -0.008 175.969 175.900 0.128 0.000 0.962 293 Y CA -1.518 56.608 58.100 0.044 0.000 1.167 293 Y CB 1.591 39.924 38.460 -0.211 0.000 1.148 293 Y HN 0.675 nan 8.280 nan 0.000 0.463 294 A N 5.724 128.716 122.820 0.287 0.000 2.309 294 A HA 0.679 4.999 4.320 0.000 0.000 0.290 294 A C -0.626 177.090 177.584 0.219 0.000 1.206 294 A CA -0.355 51.806 52.037 0.207 0.000 0.850 294 A CB 0.036 19.157 19.000 0.202 0.000 1.118 294 A HN 0.807 nan 8.150 nan 0.000 0.523 295 I N 2.365 123.052 120.570 0.195 0.000 2.722 295 I HA 0.616 4.786 4.170 0.000 0.000 0.295 295 I C -0.490 175.665 176.117 0.064 0.000 1.161 295 I CA -0.258 61.108 61.300 0.111 0.000 1.032 295 I CB 2.308 40.325 38.000 0.028 0.000 1.244 295 I HN 0.709 nan 8.210 nan 0.000 0.421 296 S N 4.316 120.027 115.700 0.018 0.000 2.547 296 S HA 0.709 5.179 4.470 0.000 0.000 0.281 296 S C -1.045 173.514 174.600 -0.068 0.000 1.118 296 S CA -0.580 57.575 58.200 -0.075 0.000 0.947 296 S CB 1.848 65.071 63.200 0.037 0.000 1.053 296 S HN 0.612 nan 8.310 nan 0.000 0.482 297 S N 2.146 117.689 115.700 -0.261 0.000 2.614 297 S HA 0.794 5.264 4.470 0.000 0.000 0.288 297 S C -1.705 172.675 174.600 -0.367 0.000 1.137 297 S CA -0.586 57.554 58.200 -0.100 0.000 0.992 297 S CB 0.280 63.514 63.200 0.057 0.000 1.026 297 S HN 0.592 nan 8.310 nan 0.000 0.486 298 F N 2.324 122.259 119.950 -0.026 0.000 2.546 298 F HA 0.654 5.181 4.527 -0.000 0.000 0.320 298 F C 0.058 175.796 175.800 -0.104 0.000 1.076 298 F CA -0.856 57.083 58.000 -0.101 0.000 0.928 298 F CB 1.883 40.828 39.000 -0.092 0.000 1.189 298 F HN 0.324 nan 8.300 nan 0.000 0.465 299 V N 4.533 124.473 119.914 0.044 0.000 2.417 299 V HA 0.609 4.729 4.120 0.000 0.000 0.291 299 V C -0.977 175.045 176.094 -0.121 0.000 1.024 299 V CA -0.523 61.761 62.300 -0.026 0.000 0.861 299 V CB 1.169 32.980 31.823 -0.020 0.000 0.985 299 V HN 0.564 nan 8.190 nan 0.000 0.436 300 I N 6.595 126.987 120.570 -0.297 0.000 2.378 300 I HA 0.736 4.906 4.170 0.000 0.000 0.291 300 I C 0.334 176.190 176.117 -0.436 0.000 0.992 300 I CA -0.042 60.980 61.300 -0.463 0.000 1.154 300 I CB 1.767 39.249 38.000 -0.863 0.000 1.315 300 I HN 0.721 nan 8.210 nan 0.000 0.448 301 A N 6.625 129.282 122.820 -0.271 0.000 2.303 301 A HA 0.830 5.150 4.320 0.000 0.000 0.320 301 A C -0.426 177.047 177.584 -0.184 0.000 1.192 301 A CA -0.658 51.261 52.037 -0.197 0.000 0.821 301 A CB 0.702 19.641 19.000 -0.101 0.000 1.188 301 A HN 0.657 nan 8.150 nan 0.000 0.492 302 K N 0.731 120.996 120.400 -0.224 0.000 2.328 302 K HA 0.800 5.120 4.320 0.000 0.000 0.246 302 K C -0.723 175.752 176.600 -0.209 0.000 0.955 302 K CA -0.541 55.620 56.287 -0.209 0.000 0.817 302 K CB 2.219 34.523 32.500 -0.327 0.000 1.208 302 K HN 0.686 nan 8.250 nan 0.000 0.432 303 S N 0.189 115.911 115.700 0.038 0.000 2.615 303 S HA 0.262 4.732 4.470 0.000 0.000 0.268 303 S C -1.101 173.751 174.600 0.420 0.000 1.146 303 S CA -0.690 57.628 58.200 0.198 0.000 0.818 303 S CB 0.997 64.259 63.200 0.104 0.000 1.111 303 S HN 0.664 nan 8.310 nan 0.000 0.465 304 N N 1.378 120.310 118.700 0.387 0.000 2.235 304 N HA 0.191 4.931 4.740 0.000 0.000 0.209 304 N C -0.509 175.215 175.510 0.357 0.000 1.122 304 N CA 0.397 53.656 53.050 0.349 0.000 0.845 304 N CB 0.752 39.362 38.487 0.204 0.000 1.004 304 N HN 0.756 nan 8.380 nan 0.000 0.499 305 T N -2.238 112.466 114.554 0.250 0.000 2.912 305 T HA 0.466 4.816 4.350 0.000 0.000 0.299 305 T C -3.116 171.384 174.700 -0.333 0.000 1.052 305 T CA -2.173 59.924 62.100 -0.006 0.000 0.996 305 T CB 2.493 71.354 68.868 -0.013 0.000 1.070 305 T HN -0.264 nan 8.240 nan 0.000 0.465 306 P HA 0.192 nan 4.420 nan 0.000 0.261 306 P C -0.773 176.323 177.300 -0.340 0.000 1.165 306 P CA 0.069 62.650 63.100 -0.865 0.000 0.759 306 P CB 0.262 31.606 31.700 -0.593 0.000 0.772 307 I N 1.985 122.427 120.570 -0.213 0.000 2.608 307 I HA 0.352 4.522 4.170 0.000 0.000 0.295 307 I C -0.214 175.870 176.117 -0.055 0.000 1.049 307 I CA -0.675 60.572 61.300 -0.088 0.000 1.063 307 I CB 1.791 39.771 38.000 -0.034 0.000 1.248 307 I HN 0.301 nan 8.210 nan 0.000 0.424 308 S N 5.602 121.275 115.700 -0.044 0.000 2.632 308 S HA 0.746 5.216 4.470 0.000 0.000 0.271 308 S C 0.105 174.693 174.600 -0.020 0.000 1.260 308 S CA -0.741 57.441 58.200 -0.029 0.000 1.010 308 S CB 1.582 64.764 63.200 -0.029 0.000 0.965 308 S HN 0.820 nan 8.310 nan 0.000 0.534 309 A N 2.150 124.964 122.820 -0.009 0.000 2.477 309 A HA 0.505 4.825 4.320 0.000 0.000 0.246 309 A C -2.260 175.313 177.584 -0.017 0.000 1.078 309 A CA -1.150 50.884 52.037 -0.004 0.000 0.770 309 A CB -1.070 17.943 19.000 0.022 0.000 1.011 309 A HN 0.669 nan 8.150 nan 0.000 0.494 310 P HA 0.211 nan 4.420 nan 0.000 0.268 310 P C -0.747 176.520 177.300 -0.054 0.000 1.208 310 P CA -0.129 62.946 63.100 -0.042 0.000 0.777 310 P CB 0.545 32.216 31.700 -0.048 0.000 0.875 311 V N 3.684 123.556 119.914 -0.070 0.000 2.383 311 V HA 0.183 4.303 4.120 0.000 0.000 0.275 311 V C 0.251 176.275 176.094 -0.117 0.000 1.036 311 V CA -0.372 61.883 62.300 -0.076 0.000 0.889 311 V CB 1.424 33.210 31.823 -0.062 0.000 0.985 311 V HN 0.218 nan 8.190 nan 0.000 0.459 312 V N 4.637 124.483 119.914 -0.113 0.000 2.435 312 V HA 0.635 4.755 4.120 0.000 0.000 0.290 312 V C 0.242 176.272 176.094 -0.108 0.000 1.030 312 V CA -0.023 62.191 62.300 -0.144 0.000 0.881 312 V CB 1.892 33.617 31.823 -0.162 0.000 0.983 312 V HN 0.974 nan 8.190 nan 0.000 0.445 313 T N 3.938 118.428 114.554 -0.107 0.000 2.900 313 T HA 0.378 4.728 4.350 0.000 0.000 0.303 313 T C -0.219 174.447 174.700 -0.056 0.000 1.142 313 T CA -0.617 61.440 62.100 -0.071 0.000 1.007 313 T CB 1.715 70.544 68.868 -0.065 0.000 1.156 313 T HN 0.716 nan 8.240 nan 0.000 0.490 314 N N 0.000 118.680 118.700 -0.033 0.000 1.763 314 N HA 0.000 4.740 4.740 0.000 0.000 0.220 314 N CA 0.000 53.042 53.050 -0.013 0.000 0.885 314 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 314 N HN 0.000 nan 8.380 nan 0.000 0.667