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 1yqx_1_B DATA FIRST_RESID 4 DATA SEQUENCE SPEEEHPVKA FGWAARDQSG HLSPFNFSRR ATGEEDVRFK VLYCGVCHSD DATA SEQUENCE LHSIKNDWGF SMYPLVPGHE IVGEVTEVGS KVKKVNVGDK VGVGCLVGAC DATA SEQUENCE HSCESCANDL ENYCPKMILT YASIYHDGTI TYGGYSNHMV ANERYIIRFP DATA SEQUENCE DNMPLDGGAP LLCAGITVYS PLKYFGLDEP GKHIGIVGLG GLGHVAVKFA DATA SEQUENCE KAFGSKVTVI STSPSKKEEA LKNFGADSFL VSRDQEQMQA AAGTLDGIID DATA SEQUENCE TVSAVHPLLP LFGLLKSHGK LILVGAPEKP LELPAFSLIA GRKIVAGSGI DATA SEQUENCE GGMKETQEMI DFAAKHNITA DIEVISTDYL NTAMERLAKN DVRYRFVIDV DATA SEQUENCE GNTLAATKP 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.646 174.600 0.077 0.000 1.055 4 S CA 0.000 58.243 58.200 0.072 0.000 1.107 4 S CB 0.000 63.229 63.200 0.049 0.000 0.593 5 P HA -0.175 nan 4.420 nan 0.000 0.220 5 P C 0.834 178.180 177.300 0.076 0.000 1.144 5 P CA 1.623 64.829 63.100 0.177 0.000 0.800 5 P CB -0.128 31.746 31.700 0.291 0.000 0.772 6 E N -0.085 120.112 120.200 -0.006 0.000 2.442 6 E HA -0.009 4.341 4.350 -0.000 0.000 0.195 6 E C 1.473 178.060 176.600 -0.022 0.000 1.030 6 E CA 0.300 56.675 56.400 -0.042 0.000 0.869 6 E CB -0.175 29.477 29.700 -0.080 0.000 0.857 6 E HN 0.381 nan 8.360 nan 0.000 0.505 7 E N 1.240 121.433 120.200 -0.013 0.000 2.290 7 E HA -0.017 4.333 4.350 -0.000 0.000 0.197 7 E C 1.586 178.158 176.600 -0.047 0.000 0.948 7 E CA -0.103 56.286 56.400 -0.019 0.000 0.895 7 E CB 0.227 29.921 29.700 -0.010 0.000 0.865 7 E HN 0.199 nan 8.360 nan 0.000 0.486 8 E N 0.322 120.468 120.200 -0.090 0.000 2.113 8 E HA -0.202 4.148 4.350 -0.000 0.000 0.210 8 E C 0.485 176.837 176.600 -0.413 0.000 1.040 8 E CA 1.401 57.639 56.400 -0.271 0.000 0.847 8 E CB 0.078 29.557 29.700 -0.367 0.000 0.755 8 E HN 0.234 nan 8.360 nan 0.000 0.459 9 H N -2.758 116.351 119.070 0.065 0.000 2.693 9 H HA 0.161 4.717 4.556 -0.000 0.000 0.348 9 H C -1.613 173.729 175.328 0.022 0.000 1.222 9 H CA -1.631 54.447 56.048 0.050 0.000 1.270 9 H CB 0.989 30.784 29.762 0.055 0.000 1.798 9 H HN 0.036 nan 8.280 nan 0.000 0.592 10 P HA 0.015 nan 4.420 nan 0.000 0.228 10 P C 0.206 177.529 177.300 0.038 0.000 1.166 10 P CA 0.493 63.636 63.100 0.072 0.000 0.812 10 P CB 0.872 32.610 31.700 0.064 0.000 0.857 11 V N 2.035 121.978 119.914 0.048 0.000 2.407 11 V HA 0.199 4.319 4.120 -0.000 0.000 0.278 11 V C 0.650 176.737 176.094 -0.012 0.000 1.037 11 V CA -0.707 61.592 62.300 -0.002 0.000 0.900 11 V CB 1.149 32.978 31.823 0.010 0.000 0.983 11 V HN -0.039 nan 8.190 nan 0.000 0.459 12 K N 3.244 123.605 120.400 -0.064 0.000 2.350 12 K HA 0.643 4.963 4.320 -0.000 0.000 0.279 12 K C 0.001 176.551 176.600 -0.083 0.000 1.027 12 K CA 0.067 56.298 56.287 -0.093 0.000 0.969 12 K CB 1.096 33.541 32.500 -0.091 0.000 0.954 12 K HN 0.869 nan 8.250 nan 0.000 0.474 13 A N 2.689 125.342 122.820 -0.279 0.000 2.423 13 A HA 0.765 5.085 4.320 -0.000 0.000 0.304 13 A C -1.704 175.674 177.584 -0.343 0.000 1.104 13 A CA -0.619 51.143 52.037 -0.458 0.000 0.757 13 A CB 0.982 19.181 19.000 -1.335 0.000 1.313 13 A HN 0.605 nan 8.150 nan 0.000 0.423 14 F N 0.028 119.876 119.950 -0.170 0.000 2.591 14 F HA 0.741 5.268 4.527 -0.000 0.000 0.309 14 F C 0.113 176.188 175.800 0.460 0.000 1.098 14 F CA 0.207 58.314 58.000 0.177 0.000 0.937 14 F CB 1.895 40.955 39.000 0.100 0.000 1.250 14 F HN 1.160 nan 8.300 nan 0.000 0.447 15 G N 2.235 110.842 108.800 -0.321 0.000 2.570 15 G HA2 0.417 4.377 3.960 -0.000 0.000 0.310 15 G HA3 0.417 4.377 3.960 -0.000 0.000 0.310 15 G C -2.596 172.247 174.900 -0.095 0.000 1.266 15 G CA -0.683 44.310 45.100 -0.179 0.000 0.825 15 G HN 0.515 nan 8.290 nan 0.000 0.483 16 W N 0.385 121.555 121.300 -0.217 0.000 2.656 16 W HA 0.824 5.484 4.660 -0.000 0.000 0.327 16 W C 0.206 176.638 176.519 -0.146 0.000 1.041 16 W CA -0.298 56.965 57.345 -0.138 0.000 1.229 16 W CB 2.029 31.436 29.460 -0.088 0.000 1.397 16 W HN 0.851 nan 8.180 nan 0.000 0.479 17 A N 1.532 124.303 122.820 -0.082 0.000 2.485 17 A HA 0.986 5.306 4.320 -0.000 0.000 0.292 17 A C -1.357 176.111 177.584 -0.194 0.000 1.147 17 A CA -0.842 51.038 52.037 -0.262 0.000 0.750 17 A CB 1.199 19.766 19.000 -0.721 0.000 1.331 17 A HN 0.792 nan 8.150 nan 0.000 0.419 18 A N -0.335 122.403 122.820 -0.136 0.000 2.317 18 A HA 0.684 5.004 4.320 -0.000 0.000 0.327 18 A C 0.314 177.915 177.584 0.030 0.000 1.178 18 A CA -0.566 51.460 52.037 -0.017 0.000 0.817 18 A CB 0.854 19.931 19.000 0.129 0.000 1.189 18 A HN 0.731 nan 8.150 nan 0.000 0.489 19 R N 0.145 120.574 120.500 -0.119 0.000 2.307 19 R HA 0.225 4.565 4.340 -0.000 0.000 0.200 19 R C -0.659 175.333 176.300 -0.513 0.000 0.893 19 R CA 1.121 57.120 56.100 -0.168 0.000 1.042 19 R CB 0.369 30.595 30.300 -0.124 0.000 1.059 19 R HN 0.962 nan 8.270 nan 0.000 0.530 20 D N -2.767 117.120 120.400 -0.855 0.000 2.677 20 D HA -0.039 4.601 4.640 -0.000 0.000 0.298 20 D C -0.100 175.596 176.300 -1.007 0.000 1.250 20 D CA -0.828 52.523 54.000 -1.082 0.000 0.888 20 D CB 0.257 40.788 40.800 -0.447 0.000 1.397 20 D HN -0.063 nan 8.370 nan 0.000 0.461 21 Q N 0.160 119.620 119.800 -0.567 0.000 2.557 21 Q HA -0.065 4.275 4.340 -0.000 0.000 0.217 21 Q C 0.555 176.499 176.000 -0.093 0.000 0.978 21 Q CA 1.191 56.902 55.803 -0.154 0.000 0.950 21 Q CB -0.285 28.445 28.738 -0.013 0.000 0.991 21 Q HN 0.455 nan 8.270 nan 0.000 0.533 22 S N -0.597 115.024 115.700 -0.133 0.000 2.461 22 S HA 0.158 4.628 4.470 -0.000 0.000 0.228 22 S C 1.574 176.155 174.600 -0.030 0.000 1.005 22 S CA 0.494 58.653 58.200 -0.068 0.000 0.942 22 S CB -0.170 62.988 63.200 -0.070 0.000 0.776 22 S HN 0.758 nan 8.310 nan 0.000 0.514 23 G N 0.674 109.454 108.800 -0.034 0.000 2.143 23 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.249 23 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.249 23 G C -0.084 174.825 174.900 0.015 0.000 0.981 23 G CA 0.323 45.424 45.100 0.001 0.000 0.665 23 G HN 0.866 nan 8.290 nan 0.000 0.528 24 H N 0.387 119.416 119.070 -0.068 0.000 2.955 24 H HA 0.558 5.114 4.556 -0.000 0.000 0.290 24 H C 0.813 176.119 175.328 -0.037 0.000 1.047 24 H CA -0.080 55.937 56.048 -0.052 0.000 1.484 24 H CB 0.116 29.834 29.762 -0.072 0.000 1.501 24 H HN 0.311 nan 8.280 nan 0.000 0.521 25 L N 4.673 125.667 121.223 -0.382 0.000 2.334 25 L HA 0.447 4.787 4.340 -0.000 0.000 0.277 25 L C 0.076 176.714 176.870 -0.387 0.000 1.075 25 L CA -0.393 54.336 54.840 -0.186 0.000 0.804 25 L CB 1.297 43.425 42.059 0.115 0.000 1.174 25 L HN 0.824 nan 8.230 nan 0.000 0.438 26 S N 1.664 117.081 115.700 -0.470 0.000 2.615 26 S HA 0.539 5.009 4.470 -0.000 0.000 0.268 26 S C -3.071 170.820 174.600 -1.182 0.000 1.146 26 S CA -1.426 56.132 58.200 -1.071 0.000 0.818 26 S CB 1.613 64.489 63.200 -0.540 0.000 1.111 26 S HN 0.201 nan 8.310 nan 0.000 0.465 27 P HA 0.344 nan 4.420 nan 0.000 0.264 27 P C -1.232 176.023 177.300 -0.075 0.000 1.179 27 P CA 0.477 63.206 63.100 -0.618 0.000 0.763 27 P CB -0.026 31.612 31.700 -0.103 0.000 0.806 28 F N 2.810 122.693 119.950 -0.112 0.000 2.588 28 F HA 0.392 4.919 4.527 -0.000 0.000 0.314 28 F C -1.053 174.900 175.800 0.255 0.000 1.134 28 F CA -0.717 57.278 58.000 -0.009 0.000 0.961 28 F CB 1.452 40.346 39.000 -0.176 0.000 1.239 28 F HN 0.189 nan 8.300 nan 0.000 0.448 29 N N 6.788 125.246 118.700 -0.403 0.000 2.424 29 N HA 0.645 5.385 4.740 -0.000 0.000 0.271 29 N C -1.094 174.067 175.510 -0.583 0.000 0.985 29 N CA -0.477 52.429 53.050 -0.241 0.000 0.921 29 N CB 1.499 39.921 38.487 -0.108 0.000 1.149 29 N HN 0.570 nan 8.380 nan 0.000 0.492 30 F N -0.066 119.512 119.950 -0.620 0.000 3.338 30 F HA 0.758 5.285 4.527 -0.000 0.000 0.332 30 F C -0.631 175.065 175.800 -0.174 0.000 1.290 30 F CA -0.909 56.788 58.000 -0.504 0.000 1.000 30 F CB 1.014 39.592 39.000 -0.705 0.000 1.576 30 F HN 0.316 nan 8.300 nan 0.000 0.514 31 S N -0.556 114.987 115.700 -0.262 0.000 2.611 31 S HA 0.717 5.187 4.470 -0.000 0.000 0.268 31 S C -1.619 172.992 174.600 0.019 0.000 1.156 31 S CA -1.282 56.800 58.200 -0.197 0.000 0.817 31 S CB 2.486 65.695 63.200 0.016 0.000 1.122 31 S HN 0.853 nan 8.310 nan 0.000 0.466 32 R N 0.013 120.499 120.500 -0.023 0.000 2.837 32 R HA 0.579 4.919 4.340 -0.000 0.000 0.271 32 R C -0.368 175.806 176.300 -0.209 0.000 0.993 32 R CA -1.153 54.841 56.100 -0.176 0.000 0.931 32 R CB 1.821 31.989 30.300 -0.221 0.000 1.206 32 R HN 0.887 nan 8.270 nan 0.000 0.474 33 R N 0.702 120.885 120.500 -0.528 0.000 2.784 33 R HA 0.371 4.711 4.340 -0.000 0.000 0.266 33 R C -0.236 176.040 176.300 -0.040 0.000 1.044 33 R CA -0.156 55.814 56.100 -0.218 0.000 1.151 33 R CB 0.300 30.486 30.300 -0.191 0.000 1.037 33 R HN 0.561 nan 8.270 nan 0.000 0.478 34 A N 1.728 124.568 122.820 0.033 0.000 2.366 34 A HA 0.165 4.485 4.320 -0.000 0.000 0.249 34 A C -0.100 177.511 177.584 0.044 0.000 1.084 34 A CA -0.365 51.697 52.037 0.042 0.000 0.794 34 A CB 0.285 19.315 19.000 0.050 0.000 1.034 34 A HN 0.778 nan 8.150 nan 0.000 0.491 35 T N 2.246 116.828 114.554 0.047 0.000 2.751 35 T HA 0.364 4.714 4.350 -0.000 0.000 0.279 35 T C 0.917 175.655 174.700 0.063 0.000 0.941 35 T CA 0.868 63.004 62.100 0.059 0.000 1.192 35 T CB -0.221 68.681 68.868 0.056 0.000 0.883 35 T HN 0.909 nan 8.240 nan 0.000 0.534 36 G N 2.338 111.184 108.800 0.077 0.000 2.580 36 G HA2 0.206 4.166 3.960 -0.000 0.000 0.278 36 G HA3 0.206 4.166 3.960 -0.000 0.000 0.278 36 G C 0.850 175.792 174.900 0.070 0.000 1.212 36 G CA -0.608 44.538 45.100 0.078 0.000 0.939 36 G HN 0.748 nan 8.290 nan 0.000 0.513 37 E N -0.309 119.927 120.200 0.060 0.000 2.114 37 E HA -0.187 4.163 4.350 -0.000 0.000 0.199 37 E C 1.779 178.412 176.600 0.054 0.000 1.008 37 E CA 1.663 58.093 56.400 0.050 0.000 0.810 37 E CB 0.111 29.835 29.700 0.041 0.000 0.739 37 E HN 0.667 nan 8.360 nan 0.000 0.456 38 E N 0.280 120.520 120.200 0.066 0.000 2.481 38 E HA 0.020 4.370 4.350 -0.000 0.000 0.198 38 E C -0.509 176.149 176.600 0.096 0.000 1.027 38 E CA -0.297 56.145 56.400 0.070 0.000 0.900 38 E CB 0.459 30.197 29.700 0.063 0.000 0.993 38 E HN 0.152 nan 8.360 nan 0.000 0.482 39 D N 0.462 120.926 120.400 0.106 0.000 2.329 39 D HA 0.162 4.802 4.640 -0.000 0.000 0.246 39 D C -0.426 175.947 176.300 0.123 0.000 1.111 39 D CA -0.123 53.953 54.000 0.127 0.000 0.941 39 D CB 1.853 42.726 40.800 0.120 0.000 1.169 39 D HN -0.232 nan 8.370 nan 0.000 0.441 40 V N 1.819 121.827 119.914 0.157 0.000 2.443 40 V HA 0.329 4.449 4.120 -0.000 0.000 0.293 40 V C 0.139 176.385 176.094 0.253 0.000 1.021 40 V CA -0.785 61.620 62.300 0.174 0.000 0.848 40 V CB 1.685 33.605 31.823 0.162 0.000 0.998 40 V HN 0.333 nan 8.190 nan 0.000 0.424 41 R N 4.352 124.986 120.500 0.222 0.000 2.474 41 R HA 0.808 5.148 4.340 -0.000 0.000 0.295 41 R C -1.244 175.260 176.300 0.339 0.000 0.980 41 R CA -0.390 55.848 56.100 0.229 0.000 0.934 41 R CB 1.438 31.819 30.300 0.135 0.000 1.101 41 R HN 0.699 nan 8.270 nan 0.000 0.469 42 F N 0.009 120.013 119.950 0.090 0.000 2.668 42 F HA 0.418 4.945 4.527 -0.000 0.000 0.309 42 F C -1.446 174.406 175.800 0.087 0.000 1.117 42 F CA -1.320 56.722 58.000 0.070 0.000 0.951 42 F CB 1.173 40.205 39.000 0.054 0.000 1.323 42 F HN 0.279 nan 8.300 nan 0.000 0.451 43 K N 2.556 123.074 120.400 0.196 0.000 2.234 43 K HA 0.547 4.867 4.320 -0.000 0.000 0.282 43 K C -1.199 175.474 176.600 0.121 0.000 1.039 43 K CA -0.549 55.787 56.287 0.082 0.000 0.928 43 K CB 1.411 33.950 32.500 0.065 0.000 1.039 43 K HN 0.714 nan 8.250 nan 0.000 0.470 44 V N 7.153 127.073 119.914 0.010 0.000 2.470 44 V HA 0.023 4.143 4.120 -0.000 0.000 0.276 44 V C 1.162 177.245 176.094 -0.019 0.000 1.040 44 V CA 0.061 62.394 62.300 0.055 0.000 1.008 44 V CB 0.837 32.664 31.823 0.007 0.000 0.990 44 V HN 0.844 nan 8.190 nan 0.000 0.477 45 L N 4.367 125.549 121.223 -0.069 0.000 2.388 45 L HA 0.318 4.658 4.340 -0.000 0.000 0.209 45 L C -0.198 176.272 176.870 -0.665 0.000 1.061 45 L CA 0.609 55.225 54.840 -0.374 0.000 0.834 45 L CB 0.201 42.025 42.059 -0.392 0.000 1.029 45 L HN 0.509 nan 8.230 nan 0.000 0.473 46 Y N -1.729 118.588 120.300 0.027 0.000 2.625 46 Y HA 0.493 5.043 4.550 -0.000 0.000 0.338 46 Y C -0.777 175.158 175.900 0.058 0.000 1.123 46 Y CA -1.607 56.503 58.100 0.018 0.000 1.046 46 Y CB 2.001 40.467 38.460 0.009 0.000 1.299 46 Y HN -0.279 nan 8.280 nan 0.000 0.464 47 C N 1.966 121.407 119.300 0.235 0.000 2.887 47 C HA 0.689 5.149 4.460 -0.000 0.000 0.379 47 C C 0.401 175.486 174.990 0.157 0.000 1.064 47 C CA -0.340 58.796 59.018 0.197 0.000 1.282 47 C CB -0.707 27.131 27.740 0.162 0.000 1.749 47 C HN 1.098 nan 8.230 nan 0.000 0.489 48 G N 3.329 112.257 108.800 0.215 0.000 2.664 48 G HA2 0.453 4.413 3.960 -0.000 0.000 0.242 48 G HA3 0.453 4.413 3.960 -0.000 0.000 0.242 48 G C -0.498 174.538 174.900 0.226 0.000 1.225 48 G CA -0.072 45.153 45.100 0.207 0.000 0.849 48 G HN 0.968 nan 8.290 nan 0.000 0.581 49 V N 0.723 120.772 119.914 0.225 0.000 2.334 49 V HA 0.281 4.401 4.120 -0.000 0.000 0.281 49 V C 0.253 176.506 176.094 0.264 0.000 1.016 49 V CA -0.952 61.498 62.300 0.250 0.000 0.832 49 V CB 0.782 32.738 31.823 0.223 0.000 0.999 49 V HN 0.912 nan 8.190 nan 0.000 0.439 50 C N 3.981 123.441 119.300 0.267 0.000 2.370 50 C HA 0.433 4.893 4.460 -0.000 0.000 0.354 50 C C 1.981 177.120 174.990 0.248 0.000 1.218 50 C CA -0.145 59.056 59.018 0.305 0.000 2.154 50 C CB 0.562 28.578 27.740 0.461 0.000 2.391 50 C HN 1.067 nan 8.230 nan 0.000 0.540 51 H N 1.693 120.860 119.070 0.161 0.000 2.457 51 H HA -0.084 4.472 4.556 -0.000 0.000 0.297 51 H C 2.041 177.370 175.328 0.001 0.000 1.092 51 H CA 2.360 58.425 56.048 0.029 0.000 1.309 51 H CB 0.470 30.240 29.762 0.015 0.000 1.382 51 H HN 0.744 nan 8.280 nan 0.000 0.535 52 S N -0.120 115.832 115.700 0.420 0.000 2.442 52 S HA -0.138 4.331 4.470 -0.000 0.000 0.236 52 S C 1.343 176.123 174.600 0.300 0.000 1.007 52 S CA 1.161 59.693 58.200 0.553 0.000 0.965 52 S CB -0.062 63.582 63.200 0.740 0.000 0.773 52 S HN 0.547 nan 8.310 nan 0.000 0.504 53 D N 1.061 121.525 120.400 0.107 0.000 2.123 53 D HA -0.006 4.634 4.640 -0.000 0.000 0.200 53 D C 1.860 178.082 176.300 -0.129 0.000 0.976 53 D CA 0.472 54.415 54.000 -0.096 0.000 0.831 53 D CB -0.340 40.364 40.800 -0.159 0.000 0.974 53 D HN 0.254 nan 8.370 nan 0.000 0.469 54 L N 0.860 121.975 121.223 -0.179 0.000 2.027 54 L HA -0.134 4.206 4.340 -0.000 0.000 0.206 54 L C 2.169 178.886 176.870 -0.254 0.000 1.074 54 L CA 1.772 56.450 54.840 -0.270 0.000 0.745 54 L CB -0.638 41.123 42.059 -0.496 0.000 0.898 54 L HN 0.058 nan 8.230 nan 0.000 0.433 55 H N -0.696 118.212 119.070 -0.270 0.000 2.289 55 H HA -0.125 4.431 4.556 -0.000 0.000 0.296 55 H C 2.382 177.435 175.328 -0.458 0.000 1.091 55 H CA 1.711 57.453 56.048 -0.510 0.000 1.274 55 H CB -0.643 28.466 29.762 -1.088 0.000 1.364 55 H HN 0.371 nan 8.280 nan 0.000 0.490 56 S N 0.983 116.587 115.700 -0.161 0.000 2.359 56 S HA -0.153 4.317 4.470 -0.000 0.000 0.223 56 S C 2.353 176.945 174.600 -0.013 0.000 1.039 56 S CA 1.613 59.817 58.200 0.006 0.000 1.042 56 S CB -0.498 62.838 63.200 0.226 0.000 0.915 56 S HN 0.589 nan 8.310 nan 0.000 0.439 57 I N -1.505 119.049 120.570 -0.026 0.000 2.756 57 I HA 0.012 4.182 4.170 -0.000 0.000 0.262 57 I C 1.288 177.498 176.117 0.155 0.000 1.225 57 I CA 1.322 62.669 61.300 0.079 0.000 1.472 57 I CB -0.158 37.843 38.000 0.001 0.000 1.094 57 I HN 0.026 nan 8.210 nan 0.000 0.454 58 K N 1.514 121.943 120.400 0.048 0.000 2.358 58 K HA 0.098 4.418 4.320 -0.000 0.000 0.197 58 K C 0.173 176.809 176.600 0.060 0.000 1.025 58 K CA 0.057 56.366 56.287 0.037 0.000 1.104 58 K CB -0.409 32.076 32.500 -0.025 0.000 0.855 58 K HN 0.517 nan 8.250 nan 0.000 0.531 59 N N 1.991 120.740 118.700 0.083 0.000 2.735 59 N HA -0.198 4.542 4.740 -0.000 0.000 0.248 59 N C -0.094 175.407 175.510 -0.015 0.000 1.083 59 N CA 0.112 53.206 53.050 0.073 0.000 0.703 59 N CB -0.254 38.338 38.487 0.176 0.000 1.005 59 N HN 0.076 nan 8.380 nan 0.000 0.550 60 D N -0.355 119.959 120.400 -0.143 0.000 2.133 60 D HA -0.172 4.468 4.640 -0.000 0.000 0.195 60 D C 1.086 177.305 176.300 -0.135 0.000 0.997 60 D CA 1.268 55.147 54.000 -0.202 0.000 0.840 60 D CB -0.176 40.401 40.800 -0.372 0.000 0.947 60 D HN 0.553 nan 8.370 nan 0.000 0.452 61 W N 0.191 121.486 121.300 -0.009 0.000 3.345 61 W HA 0.348 5.008 4.660 -0.000 0.000 0.282 61 W C 1.624 177.948 176.519 -0.325 0.000 1.302 61 W CA 0.597 57.866 57.345 -0.126 0.000 1.724 61 W CB -0.705 28.772 29.460 0.028 0.000 1.104 61 W HN 0.127 nan 8.180 nan 0.000 0.694 62 G N 0.563 109.360 108.800 -0.004 0.000 2.322 62 G HA2 -0.425 3.534 3.960 -0.000 0.000 0.264 62 G HA3 -0.425 3.534 3.960 -0.000 0.000 0.264 62 G C 0.886 175.760 174.900 -0.044 0.000 0.992 62 G CA 0.993 46.046 45.100 -0.078 0.000 0.624 62 G HN 0.224 nan 8.290 nan 0.000 0.543 63 F N 2.241 122.281 119.950 0.149 0.000 2.128 63 F HA 0.210 4.737 4.527 -0.000 0.000 0.295 63 F C 2.116 177.937 175.800 0.036 0.000 1.100 63 F CA 0.789 58.843 58.000 0.090 0.000 1.260 63 F CB -0.924 38.140 39.000 0.106 0.000 1.009 63 F HN 0.111 nan 8.300 nan 0.000 0.476 64 S N 1.907 117.743 115.700 0.227 0.000 2.691 64 S HA 0.037 4.507 4.470 -0.000 0.000 0.320 64 S C -0.076 174.423 174.600 -0.167 0.000 1.241 64 S CA 0.388 58.570 58.200 -0.029 0.000 1.028 64 S CB -0.499 62.633 63.200 -0.113 0.000 0.726 64 S HN 0.324 nan 8.310 nan 0.000 0.488 65 M N 1.699 121.087 119.600 -0.352 0.000 2.446 65 M HA 0.725 5.205 4.480 -0.000 0.000 0.294 65 M C -1.963 174.046 176.300 -0.484 0.000 1.158 65 M CA -0.892 54.244 55.300 -0.273 0.000 0.899 65 M CB 1.490 34.035 32.600 -0.092 0.000 1.687 65 M HN 0.413 nan 8.290 nan 0.000 0.455 66 Y N 0.352 120.645 120.300 -0.011 0.000 2.587 66 Y HA 0.804 5.354 4.550 -0.000 0.000 0.337 66 Y C -2.078 173.803 175.900 -0.031 0.000 1.065 66 Y CA -1.830 56.241 58.100 -0.048 0.000 1.126 66 Y CB 0.409 38.832 38.460 -0.063 0.000 1.279 66 Y HN 0.566 nan 8.280 nan 0.000 0.489 67 P HA 0.232 nan 4.420 nan 0.000 0.271 67 P C -1.353 175.883 177.300 -0.106 0.000 1.218 67 P CA -0.257 62.810 63.100 -0.056 0.000 0.780 67 P CB 1.448 32.891 31.700 -0.428 0.000 0.901 68 L N 2.406 123.546 121.223 -0.139 0.000 2.356 68 L HA 0.411 4.751 4.340 -0.000 0.000 0.277 68 L C -0.949 175.781 176.870 -0.232 0.000 0.996 68 L CA -0.967 53.764 54.840 -0.182 0.000 0.822 68 L CB 1.935 43.820 42.059 -0.291 0.000 1.256 68 L HN 0.063 nan 8.230 nan 0.000 0.413 69 V N 6.692 126.496 119.914 -0.183 0.000 2.313 69 V HA 0.378 4.498 4.120 -0.000 0.000 0.278 69 V C -2.043 173.720 176.094 -0.551 0.000 1.017 69 V CA -1.521 60.600 62.300 -0.298 0.000 0.823 69 V CB 1.101 32.804 31.823 -0.200 0.000 1.010 69 V HN 0.673 nan 8.190 nan 0.000 0.443 70 P HA 0.436 nan 4.420 nan 0.000 0.282 70 P C 0.264 176.682 177.300 -1.471 0.000 1.286 70 P CA 0.304 62.423 63.100 -1.634 0.000 0.777 70 P CB 0.519 31.297 31.700 -1.537 0.000 1.184 71 G N 0.056 108.182 108.800 -1.125 0.000 3.380 71 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.685 71 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.685 71 G C -0.404 174.592 174.900 0.159 0.000 1.136 71 G CA -0.226 44.784 45.100 -0.150 0.000 1.011 71 G HN 1.002 nan 8.290 nan 0.000 0.471 72 H N -0.145 119.114 119.070 0.314 0.000 3.038 72 H HA 0.509 5.065 4.556 -0.000 0.000 0.238 72 H C -0.098 175.394 175.328 0.272 0.000 1.246 72 H CA -0.227 56.013 56.048 0.320 0.000 0.966 72 H CB 0.893 30.870 29.762 0.359 0.000 2.394 72 H HN 0.400 nan 8.280 nan 0.000 0.633 73 E N 2.440 122.924 120.200 0.473 0.000 4.129 73 E HA 0.253 4.603 4.350 -0.000 0.000 0.222 73 E C -0.666 176.132 176.600 0.331 0.000 1.179 73 E CA -0.255 56.369 56.400 0.372 0.000 1.334 73 E CB 1.113 31.029 29.700 0.361 0.000 1.202 73 E HN 0.455 nan 8.360 nan 0.000 0.428 74 I N 0.845 121.619 120.570 0.340 0.000 2.342 74 I HA 0.320 4.490 4.170 -0.000 0.000 0.291 74 I C -0.103 176.202 176.117 0.313 0.000 1.010 74 I CA -0.864 60.646 61.300 0.350 0.000 1.308 74 I CB 1.078 39.329 38.000 0.419 0.000 1.400 74 I HN -0.130 nan 8.210 nan 0.000 0.488 75 V N 4.869 124.929 119.914 0.244 0.000 2.709 75 V HA 0.923 5.043 4.120 -0.000 0.000 0.308 75 V C 0.276 176.429 176.094 0.099 0.000 1.062 75 V CA -0.317 61.986 62.300 0.006 0.000 0.901 75 V CB 1.650 33.319 31.823 -0.257 0.000 1.003 75 V HN 1.041 nan 8.190 nan 0.000 0.425 76 G N 2.696 111.496 108.800 0.001 0.000 2.634 76 G HA2 0.585 4.545 3.960 -0.000 0.000 0.309 76 G HA3 0.585 4.545 3.960 -0.000 0.000 0.309 76 G C -1.794 173.131 174.900 0.043 0.000 1.299 76 G CA -0.404 44.802 45.100 0.176 0.000 0.798 76 G HN 0.587 nan 8.290 nan 0.000 0.490 77 E N -0.170 120.118 120.200 0.146 0.000 2.158 77 E HA 0.500 4.850 4.350 -0.000 0.000 0.271 77 E C -0.458 176.239 176.600 0.162 0.000 0.911 77 E CA -0.585 55.865 56.400 0.082 0.000 0.767 77 E CB 2.098 31.829 29.700 0.052 0.000 1.120 77 E HN 0.233 nan 8.360 nan 0.000 0.405 78 V N 4.246 124.225 119.914 0.107 0.000 2.493 78 V HA -0.051 4.069 4.120 -0.000 0.000 0.292 78 V C 1.431 177.594 176.094 0.116 0.000 1.016 78 V CA 1.049 63.436 62.300 0.145 0.000 1.097 78 V CB 0.633 32.505 31.823 0.083 0.000 0.947 78 V HN 0.911 nan 8.190 nan 0.000 0.479 79 T N 0.913 115.545 114.554 0.130 0.000 3.015 79 T HA 0.248 4.597 4.350 -0.000 0.000 0.250 79 T C 0.373 175.109 174.700 0.059 0.000 1.057 79 T CA 0.184 62.329 62.100 0.075 0.000 1.066 79 T CB 0.514 69.415 68.868 0.055 0.000 0.959 79 T HN 0.673 nan 8.240 nan 0.000 0.488 80 E N 0.214 120.461 120.200 0.079 0.000 2.407 80 E HA 0.520 4.870 4.350 -0.000 0.000 0.279 80 E C -1.982 174.665 176.600 0.079 0.000 1.012 80 E CA -1.024 55.414 56.400 0.063 0.000 0.800 80 E CB 2.658 32.387 29.700 0.048 0.000 1.276 80 E HN 0.226 nan 8.360 nan 0.000 0.452 81 V N -0.398 119.554 119.914 0.063 0.000 3.012 81 V HA 0.862 4.982 4.120 -0.000 0.000 0.307 81 V C 0.156 176.282 176.094 0.054 0.000 1.166 81 V CA -0.251 62.088 62.300 0.065 0.000 0.974 81 V CB 1.239 33.096 31.823 0.057 0.000 1.040 81 V HN 0.746 nan 8.190 nan 0.000 0.428 82 G N 1.524 110.358 108.800 0.057 0.000 2.651 82 G HA2 0.412 4.372 3.960 -0.000 0.000 0.260 82 G HA3 0.412 4.372 3.960 -0.000 0.000 0.260 82 G C 1.028 175.951 174.900 0.039 0.000 1.216 82 G CA 0.112 45.241 45.100 0.049 0.000 0.913 82 G HN 1.791 nan 8.290 nan 0.000 0.535 83 S N -1.148 114.572 115.700 0.033 0.000 2.481 83 S HA -0.009 4.461 4.470 -0.000 0.000 0.231 83 S C 1.437 176.052 174.600 0.024 0.000 0.996 83 S CA 0.815 59.031 58.200 0.027 0.000 0.942 83 S CB 0.042 63.255 63.200 0.023 0.000 0.768 83 S HN 0.547 nan 8.310 nan 0.000 0.520 84 K N 1.181 121.598 120.400 0.027 0.000 2.397 84 K HA 0.302 4.622 4.320 -0.000 0.000 0.202 84 K C -0.680 175.934 176.600 0.023 0.000 1.022 84 K CA -0.141 56.159 56.287 0.022 0.000 1.141 84 K CB 0.760 33.273 32.500 0.021 0.000 0.857 84 K HN 0.220 nan 8.250 nan 0.000 0.514 85 V N 2.128 122.059 119.914 0.028 0.000 2.530 85 V HA 0.045 4.165 4.120 -0.000 0.000 0.282 85 V C 0.898 177.004 176.094 0.020 0.000 1.048 85 V CA 0.140 62.457 62.300 0.029 0.000 0.997 85 V CB 1.250 33.097 31.823 0.040 0.000 0.987 85 V HN 0.254 nan 8.190 nan 0.000 0.477 86 K N 2.784 123.192 120.400 0.014 0.000 2.287 86 K HA 0.215 4.535 4.320 -0.000 0.000 0.199 86 K C 1.150 177.755 176.600 0.009 0.000 1.061 86 K CA 0.277 56.570 56.287 0.009 0.000 0.976 86 K CB 0.397 32.898 32.500 0.002 0.000 0.898 86 K HN 0.439 nan 8.250 nan 0.000 0.492 87 K N 1.181 121.586 120.400 0.009 0.000 2.387 87 K HA 0.123 4.443 4.320 -0.000 0.000 0.203 87 K C -0.363 176.244 176.600 0.013 0.000 1.030 87 K CA -0.065 56.227 56.287 0.008 0.000 1.099 87 K CB 1.475 33.976 32.500 0.002 0.000 0.863 87 K HN 0.003 nan 8.250 nan 0.000 0.529 88 V N -1.503 118.422 119.914 0.018 0.000 2.709 88 V HA 0.487 4.607 4.120 -0.000 0.000 0.308 88 V C -1.315 174.795 176.094 0.026 0.000 1.062 88 V CA -0.975 61.337 62.300 0.021 0.000 0.901 88 V CB 1.659 33.494 31.823 0.020 0.000 1.003 88 V HN 0.075 nan 8.190 nan 0.000 0.425 89 N N 2.057 120.772 118.700 0.025 0.000 2.432 89 N HA 0.704 5.444 4.740 -0.000 0.000 0.292 89 N C -0.655 174.875 175.510 0.032 0.000 1.193 89 N CA -0.911 52.155 53.050 0.028 0.000 0.878 89 N CB 2.175 40.676 38.487 0.022 0.000 1.252 89 N HN 0.707 nan 8.380 nan 0.000 0.520 90 V N 1.060 120.995 119.914 0.035 0.000 2.720 90 V HA 0.127 4.247 4.120 -0.000 0.000 0.307 90 V C 1.451 177.565 176.094 0.033 0.000 1.071 90 V CA 1.644 63.968 62.300 0.040 0.000 1.199 90 V CB 0.189 32.033 31.823 0.034 0.000 0.900 90 V HN 1.074 nan 8.190 nan 0.000 0.494 91 G N 3.237 112.059 108.800 0.038 0.000 2.195 91 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.246 91 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.246 91 G C -0.071 174.844 174.900 0.025 0.000 0.984 91 G CA 0.090 45.208 45.100 0.030 0.000 0.633 91 G HN 0.687 nan 8.290 nan 0.000 0.525 92 D N 0.999 121.413 120.400 0.023 0.000 2.313 92 D HA 0.468 5.108 4.640 -0.000 0.000 0.247 92 D C 0.551 176.846 176.300 -0.008 0.000 1.094 92 D CA -0.018 53.990 54.000 0.014 0.000 0.925 92 D CB 0.701 41.510 40.800 0.015 0.000 1.188 92 D HN -0.002 nan 8.370 nan 0.000 0.430 93 K N 1.231 121.630 120.400 -0.001 0.000 2.285 93 K HA 0.300 4.620 4.320 -0.000 0.000 0.286 93 K C -0.202 176.368 176.600 -0.049 0.000 1.072 93 K CA -0.488 55.770 56.287 -0.049 0.000 0.913 93 K CB 0.621 33.115 32.500 -0.010 0.000 1.067 93 K HN 0.274 nan 8.250 nan 0.000 0.479 94 V N -0.863 118.921 119.914 -0.216 0.000 3.046 94 V HA 0.958 5.077 4.120 -0.000 0.000 0.316 94 V C 0.226 176.132 176.094 -0.312 0.000 1.104 94 V CA -1.048 61.105 62.300 -0.245 0.000 1.006 94 V CB 2.072 33.621 31.823 -0.456 0.000 1.058 94 V HN 0.669 nan 8.190 nan 0.000 0.440 95 G N 0.125 108.894 108.800 -0.050 0.000 2.563 95 G HA2 0.685 4.645 3.960 -0.000 0.000 0.302 95 G HA3 0.685 4.645 3.960 -0.000 0.000 0.302 95 G C -1.688 173.268 174.900 0.093 0.000 1.301 95 G CA -0.843 44.319 45.100 0.104 0.000 0.965 95 G HN 1.041 nan 8.290 nan 0.000 0.480 96 V N 0.600 120.642 119.914 0.214 0.000 2.577 96 V HA 0.756 4.876 4.120 -0.000 0.000 0.303 96 V C 0.794 177.043 176.094 0.258 0.000 1.042 96 V CA 0.130 62.590 62.300 0.266 0.000 0.872 96 V CB 1.453 33.514 31.823 0.396 0.000 0.998 96 V HN 1.077 nan 8.190 nan 0.000 0.423 97 G N 1.073 109.995 108.800 0.202 0.000 2.945 97 G HA2 0.190 4.150 3.960 -0.000 0.000 0.156 97 G HA3 0.190 4.150 3.960 -0.000 0.000 0.156 97 G C 1.046 176.011 174.900 0.107 0.000 1.375 97 G CA 0.519 45.705 45.100 0.143 0.000 1.039 97 G HN 0.688 nan 8.290 nan 0.000 0.586 98 C N -0.504 118.767 119.300 -0.048 0.000 2.472 98 C HA 0.413 4.873 4.460 -0.000 0.000 0.278 98 C C 0.860 175.827 174.990 -0.039 0.000 1.447 98 C CA -0.195 58.748 59.018 -0.125 0.000 1.773 98 C CB -1.868 25.695 27.740 -0.295 0.000 1.793 98 C HN 0.238 nan 8.230 nan 0.000 0.544 99 L N 0.270 121.511 121.223 0.029 0.000 2.334 99 L HA 0.460 4.800 4.340 -0.000 0.000 0.273 99 L C 0.641 177.499 176.870 -0.021 0.000 1.013 99 L CA -0.276 54.574 54.840 0.016 0.000 0.816 99 L CB 1.804 43.962 42.059 0.164 0.000 1.278 99 L HN 0.039 nan 8.230 nan 0.000 0.431 100 V N -2.207 117.499 119.914 -0.346 0.000 3.392 100 V HA 0.676 4.796 4.120 -0.000 0.000 0.294 100 V C 0.242 175.787 176.094 -0.915 0.000 1.561 100 V CA 0.337 62.378 62.300 -0.431 0.000 1.056 100 V CB 0.302 32.071 31.823 -0.090 0.000 0.882 100 V HN 0.835 nan 8.190 nan 0.000 0.440 101 G N -0.942 107.177 108.800 -1.135 0.000 2.488 101 G HA2 0.936 4.896 3.960 -0.000 0.000 0.301 101 G HA3 0.936 4.896 3.960 -0.000 0.000 0.301 101 G C -1.100 173.577 174.900 -0.371 0.000 1.339 101 G CA 0.242 44.915 45.100 -0.712 0.000 0.803 101 G HN 1.483 nan 8.290 nan 0.000 0.482 102 A N -2.317 120.346 122.820 -0.262 0.000 2.415 102 A HA 0.540 4.860 4.320 -0.000 0.000 0.294 102 A C 1.190 178.547 177.584 -0.379 0.000 1.019 102 A CA 0.575 52.475 52.037 -0.229 0.000 0.603 102 A CB -0.188 18.798 19.000 -0.022 0.000 1.382 102 A HN 2.492 nan 8.150 nan 0.000 0.483 103 C N -1.519 117.663 119.300 -0.198 0.000 2.446 103 C HA 0.238 4.698 4.460 -0.000 0.000 0.279 103 C C 1.281 176.222 174.990 -0.083 0.000 1.366 103 C CA 1.965 60.904 59.018 -0.131 0.000 1.763 103 C CB -1.981 25.733 27.740 -0.043 0.000 1.929 103 C HN 1.237 nan 8.230 nan 0.000 0.509 104 H N 1.067 120.174 119.070 0.062 0.000 2.820 104 H HA -0.168 4.388 4.556 -0.000 0.000 0.295 104 H C 0.399 175.735 175.328 0.014 0.000 1.187 104 H CA 0.550 56.622 56.048 0.040 0.000 1.144 104 H CB -1.955 27.824 29.762 0.029 0.000 1.354 104 H HN 0.861 nan 8.280 nan 0.000 0.395 105 S N -1.465 114.297 115.700 0.104 0.000 2.584 105 S HA 0.444 4.914 4.470 -0.000 0.000 0.189 105 S C -0.068 174.554 174.600 0.036 0.000 0.869 105 S CA -0.281 57.955 58.200 0.059 0.000 1.097 105 S CB -0.126 63.099 63.200 0.042 0.000 1.677 105 S HN 0.734 nan 8.310 nan 0.000 0.460 106 C N -0.731 118.593 119.300 0.040 0.000 3.314 106 C HA 0.654 5.114 4.460 -0.000 0.000 0.344 106 C C 1.303 176.311 174.990 0.031 0.000 1.461 106 C CA -0.645 58.390 59.018 0.027 0.000 1.249 106 C CB 0.595 28.347 27.740 0.021 0.000 1.632 106 C HN 0.436 nan 8.230 nan 0.000 0.452 107 E N 1.056 121.270 120.200 0.023 0.000 2.077 107 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 107 E C 2.229 178.849 176.600 0.033 0.000 0.989 107 E CA 1.936 58.350 56.400 0.023 0.000 0.800 107 E CB -0.002 29.706 29.700 0.014 0.000 0.746 107 E HN 0.838 nan 8.360 nan 0.000 0.452 108 S N 0.265 115.990 115.700 0.041 0.000 2.383 108 S HA -0.137 4.333 4.470 -0.000 0.000 0.227 108 S C 2.302 176.940 174.600 0.063 0.000 1.026 108 S CA 0.979 59.216 58.200 0.062 0.000 0.981 108 S CB -0.538 62.716 63.200 0.091 0.000 0.818 108 S HN 0.277 nan 8.310 nan 0.000 0.472 109 C N 2.091 121.430 119.300 0.066 0.000 2.446 109 C HA 0.306 4.766 4.460 -0.000 0.000 0.277 109 C C 3.288 178.315 174.990 0.062 0.000 1.275 109 C CA 0.494 59.564 59.018 0.086 0.000 1.727 109 C CB -1.664 26.152 27.740 0.127 0.000 2.010 109 C HN 0.763 nan 8.230 nan 0.000 0.486 110 A N 0.252 123.100 122.820 0.048 0.000 2.121 110 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 110 A C 1.439 179.036 177.584 0.021 0.000 1.154 110 A CA 1.189 53.243 52.037 0.029 0.000 0.679 110 A CB -0.637 18.377 19.000 0.024 0.000 0.795 110 A HN 0.821 nan 8.150 nan 0.000 0.458 111 N N -0.275 118.442 118.700 0.028 0.000 2.321 111 N HA 0.211 4.951 4.740 -0.000 0.000 0.242 111 N C -1.078 174.447 175.510 0.024 0.000 1.141 111 N CA 0.042 53.107 53.050 0.025 0.000 0.864 111 N CB 0.239 38.745 38.487 0.030 0.000 1.100 111 N HN 0.329 nan 8.380 nan 0.000 0.510 112 D N 0.492 120.902 120.400 0.017 0.000 2.837 112 D HA -0.154 4.486 4.640 -0.000 0.000 0.230 112 D C -0.814 175.489 176.300 0.005 0.000 1.152 112 D CA 0.502 54.504 54.000 0.002 0.000 0.736 112 D CB -0.364 40.431 40.800 -0.008 0.000 1.084 112 D HN 0.201 nan 8.370 nan 0.000 0.429 113 L N 0.535 121.775 121.223 0.028 0.000 2.825 113 L HA 0.251 4.591 4.340 -0.000 0.000 0.236 113 L C 1.206 178.081 176.870 0.009 0.000 1.301 113 L CA 0.142 54.995 54.840 0.022 0.000 0.977 113 L CB 0.480 42.623 42.059 0.141 0.000 1.300 113 L HN -0.030 nan 8.230 nan 0.000 0.486 114 E N 0.542 120.750 120.200 0.014 0.000 2.160 114 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 114 E C 1.781 178.366 176.600 -0.025 0.000 0.991 114 E CA 1.296 57.737 56.400 0.068 0.000 0.810 114 E CB 0.038 29.865 29.700 0.213 0.000 0.742 114 E HN 0.561 nan 8.360 nan 0.000 0.466 115 N N 0.262 118.865 118.700 -0.161 0.000 2.272 115 N HA -0.238 4.502 4.740 -0.000 0.000 0.185 115 N C 0.840 176.113 175.510 -0.394 0.000 1.014 115 N CA 1.269 54.115 53.050 -0.340 0.000 0.870 115 N CB -0.490 37.673 38.487 -0.540 0.000 0.975 115 N HN 0.410 nan 8.380 nan 0.000 0.433 116 Y N 0.012 120.282 120.300 -0.050 0.000 2.524 116 Y HA 0.263 4.813 4.550 -0.000 0.000 0.266 116 Y C 0.884 176.752 175.900 -0.054 0.000 1.180 116 Y CA -1.061 56.999 58.100 -0.066 0.000 1.244 116 Y CB 0.221 38.633 38.460 -0.081 0.000 1.125 116 Y HN 0.056 nan 8.280 nan 0.000 0.524 117 C N 3.830 123.164 119.300 0.057 0.000 2.601 117 C HA 0.139 4.599 4.460 -0.000 0.000 0.409 117 C C -0.389 174.596 174.990 -0.009 0.000 1.293 117 C CA -1.773 57.260 59.018 0.024 0.000 2.101 117 C CB 0.706 28.448 27.740 0.004 0.000 2.639 117 C HN 0.322 nan 8.230 nan 0.000 0.592 118 P HA -0.045 nan 4.420 nan 0.000 0.223 118 P C 0.450 177.711 177.300 -0.063 0.000 1.151 118 P CA 1.439 64.517 63.100 -0.037 0.000 0.787 118 P CB 0.042 31.726 31.700 -0.028 0.000 0.788 119 K N 0.195 120.555 120.400 -0.066 0.000 2.440 119 K HA 0.209 4.529 4.320 -0.000 0.000 0.206 119 K C 1.022 177.545 176.600 -0.128 0.000 1.025 119 K CA -0.389 55.842 56.287 -0.092 0.000 1.135 119 K CB -0.552 31.903 32.500 -0.074 0.000 0.856 119 K HN 0.329 nan 8.250 nan 0.000 0.502 120 M N -0.145 119.386 119.600 -0.115 0.000 2.246 120 M HA 0.146 4.626 4.480 -0.000 0.000 0.327 120 M C -0.074 176.113 176.300 -0.188 0.000 1.090 120 M CA 0.859 56.078 55.300 -0.133 0.000 1.087 120 M CB -0.112 32.425 32.600 -0.106 0.000 1.587 120 M HN -0.106 nan 8.290 nan 0.000 0.444 121 I N 3.852 124.284 120.570 -0.230 0.000 2.378 121 I HA 0.381 4.551 4.170 -0.000 0.000 0.291 121 I C -0.647 175.345 176.117 -0.208 0.000 0.992 121 I CA -0.691 60.461 61.300 -0.248 0.000 1.154 121 I CB 1.266 39.067 38.000 -0.330 0.000 1.315 121 I HN 0.715 nan 8.210 nan 0.000 0.448 122 L N 5.262 126.366 121.223 -0.198 0.000 2.395 122 L HA 0.235 4.575 4.340 -0.000 0.000 0.269 122 L C 1.561 178.336 176.870 -0.159 0.000 1.133 122 L CA -0.142 54.577 54.840 -0.202 0.000 0.812 122 L CB 1.143 43.035 42.059 -0.279 0.000 1.125 122 L HN 0.639 nan 8.230 nan 0.000 0.452 123 T N 0.676 115.174 114.554 -0.094 0.000 2.778 123 T HA -0.151 4.199 4.350 -0.000 0.000 0.269 123 T C -0.277 174.469 174.700 0.077 0.000 1.050 123 T CA 1.660 63.780 62.100 0.034 0.000 1.137 123 T CB -0.303 68.681 68.868 0.195 0.000 0.860 123 T HN 0.558 nan 8.240 nan 0.000 0.468 124 Y N -2.773 117.516 120.300 -0.019 0.000 2.544 124 Y HA 0.635 5.185 4.550 -0.000 0.000 0.342 124 Y C -0.021 175.810 175.900 -0.115 0.000 1.062 124 Y CA -1.724 56.320 58.100 -0.093 0.000 1.023 124 Y CB 1.092 39.490 38.460 -0.103 0.000 1.308 124 Y HN -0.030 nan 8.280 nan 0.000 0.457 125 A N 0.781 123.585 122.820 -0.027 0.000 2.930 125 A HA -0.005 4.315 4.320 -0.000 0.000 0.273 125 A C 0.023 177.520 177.584 -0.146 0.000 1.435 125 A CA 1.110 53.092 52.037 -0.091 0.000 0.780 125 A CB -2.022 16.981 19.000 0.006 0.000 1.034 125 A HN 1.542 nan 8.150 nan 0.000 0.562 126 S N -1.188 114.415 115.700 -0.162 0.000 2.661 126 S HA 0.814 5.284 4.470 -0.000 0.000 0.285 126 S C -0.537 173.991 174.600 -0.120 0.000 1.138 126 S CA -0.605 57.503 58.200 -0.153 0.000 0.855 126 S CB 0.734 63.828 63.200 -0.176 0.000 1.136 126 S HN 0.745 nan 8.310 nan 0.000 0.484 127 I N 3.441 123.948 120.570 -0.105 0.000 2.321 127 I HA 0.314 4.484 4.170 -0.000 0.000 0.291 127 I C -0.173 175.906 176.117 -0.064 0.000 0.998 127 I CA -0.412 60.851 61.300 -0.062 0.000 1.227 127 I CB 0.581 38.545 38.000 -0.060 0.000 1.368 127 I HN 0.712 nan 8.210 nan 0.000 0.466 128 Y N 5.656 125.866 120.300 -0.149 0.000 2.281 128 Y HA 0.116 4.666 4.550 -0.000 0.000 0.337 128 Y C 2.008 177.816 175.900 -0.153 0.000 1.304 128 Y CA 0.110 58.088 58.100 -0.204 0.000 1.465 128 Y CB 0.638 39.039 38.460 -0.099 0.000 1.350 128 Y HN 0.459 nan 8.280 nan 0.000 0.575 129 H N 0.599 119.191 119.070 -0.798 0.000 2.460 129 H HA -0.144 4.412 4.556 -0.000 0.000 0.297 129 H C 0.928 176.158 175.328 -0.164 0.000 1.103 129 H CA 1.855 57.607 56.048 -0.494 0.000 1.292 129 H CB -0.297 29.079 29.762 -0.644 0.000 1.376 129 H HN 0.622 nan 8.280 nan 0.000 0.531 130 D N -1.122 119.353 120.400 0.125 0.000 2.336 130 D HA 0.117 4.757 4.640 -0.000 0.000 0.228 130 D C 1.449 177.845 176.300 0.160 0.000 1.120 130 D CA 0.412 54.526 54.000 0.191 0.000 0.839 130 D CB -0.430 40.550 40.800 0.299 0.000 0.932 130 D HN 0.323 nan 8.370 nan 0.000 0.509 131 G N 0.481 109.345 108.800 0.107 0.000 2.179 131 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.257 131 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.257 131 G C 0.394 175.355 174.900 0.101 0.000 1.010 131 G CA 0.813 45.959 45.100 0.076 0.000 0.736 131 G HN 0.823 nan 8.290 nan 0.000 0.513 132 T N -1.646 113.010 114.554 0.169 0.000 2.925 132 T HA 0.737 5.087 4.350 -0.000 0.000 0.285 132 T C 0.628 175.388 174.700 0.100 0.000 1.021 132 T CA -0.965 61.237 62.100 0.170 0.000 1.042 132 T CB 2.018 71.082 68.868 0.326 0.000 1.037 132 T HN 0.509 nan 8.240 nan 0.000 0.481 133 I N 2.747 123.324 120.570 0.012 0.000 2.754 133 I HA 0.238 4.408 4.170 -0.000 0.000 0.285 133 I C 1.200 177.127 176.117 -0.316 0.000 1.166 133 I CA -0.453 60.742 61.300 -0.176 0.000 1.417 133 I CB 0.615 38.447 38.000 -0.280 0.000 1.382 133 I HN 0.842 nan 8.210 nan 0.000 0.588 134 T N 2.568 116.929 114.554 -0.322 0.000 2.837 134 T HA 0.528 4.878 4.350 -0.000 0.000 0.285 134 T C -0.809 173.668 174.700 -0.372 0.000 0.984 134 T CA -0.622 61.322 62.100 -0.260 0.000 1.049 134 T CB 0.633 69.432 68.868 -0.115 0.000 0.947 134 T HN 0.291 nan 8.240 nan 0.000 0.472 135 Y N 0.955 121.287 120.300 0.053 0.000 2.393 135 Y HA 0.620 5.170 4.550 -0.000 0.000 0.341 135 Y C 1.131 177.052 175.900 0.035 0.000 0.988 135 Y CA -0.993 57.098 58.100 -0.015 0.000 1.078 135 Y CB 1.710 40.061 38.460 -0.181 0.000 1.203 135 Y HN 1.044 nan 8.280 nan 0.000 0.453 136 G N 0.653 109.538 108.800 0.143 0.000 2.485 136 G HA2 0.290 4.250 3.960 -0.000 0.000 0.260 136 G HA3 0.290 4.250 3.960 -0.000 0.000 0.260 136 G C 1.163 176.134 174.900 0.118 0.000 1.459 136 G CA -0.253 44.923 45.100 0.126 0.000 1.060 136 G HN 0.877 nan 8.290 nan 0.000 0.546 137 G N -1.708 107.187 108.800 0.159 0.000 2.598 137 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.215 137 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.215 137 G C 0.404 175.483 174.900 0.297 0.000 1.131 137 G CA 0.106 45.342 45.100 0.227 0.000 0.785 137 G HN 0.352 nan 8.290 nan 0.000 0.539 138 Y N 2.408 122.692 120.300 -0.027 0.000 3.028 138 Y HA 0.341 4.891 4.550 -0.000 0.000 0.381 138 Y C 0.989 176.876 175.900 -0.021 0.000 1.139 138 Y CA -1.021 57.044 58.100 -0.057 0.000 2.013 138 Y CB -1.112 37.292 38.460 -0.093 0.000 2.146 138 Y HN 0.188 nan 8.280 nan 0.000 0.412 139 S N -1.652 114.145 115.700 0.161 0.000 2.671 139 S HA 0.338 4.808 4.470 -0.000 0.000 0.277 139 S C 0.860 175.516 174.600 0.094 0.000 1.165 139 S CA -0.784 57.516 58.200 0.167 0.000 0.822 139 S CB 1.565 64.966 63.200 0.334 0.000 1.150 139 S HN 0.349 nan 8.310 nan 0.000 0.479 140 N N 1.010 119.784 118.700 0.124 0.000 2.083 140 N HA -0.116 4.624 4.740 -0.000 0.000 0.190 140 N C 0.528 176.083 175.510 0.075 0.000 1.047 140 N CA 1.371 54.495 53.050 0.123 0.000 0.845 140 N CB -1.127 37.487 38.487 0.210 0.000 1.025 140 N HN 0.946 nan 8.380 nan 0.000 0.428 141 H N -1.130 117.879 119.070 -0.101 0.000 2.754 141 H HA 0.711 5.267 4.556 -0.000 0.000 0.352 141 H C -0.940 174.209 175.328 -0.298 0.000 1.213 141 H CA -0.993 54.928 56.048 -0.210 0.000 1.244 141 H CB 1.636 31.297 29.762 -0.167 0.000 1.843 141 H HN 0.229 nan 8.280 nan 0.000 0.587 142 M N 1.082 120.323 119.600 -0.598 0.000 2.520 142 M HA 0.487 4.967 4.480 -0.000 0.000 0.280 142 M C -2.216 173.834 176.300 -0.416 0.000 1.232 142 M CA -0.791 54.117 55.300 -0.652 0.000 0.892 142 M CB 2.209 34.260 32.600 -0.916 0.000 1.728 142 M HN 0.545 nan 8.290 nan 0.000 0.475 143 V N 2.864 122.673 119.914 -0.176 0.000 2.711 143 V HA 1.018 5.138 4.120 -0.000 0.000 0.304 143 V C -1.920 174.211 176.094 0.062 0.000 1.097 143 V CA 0.381 62.690 62.300 0.014 0.000 0.906 143 V CB 1.561 33.388 31.823 0.006 0.000 1.015 143 V HN 1.384 nan 8.190 nan 0.000 0.427 144 A N 5.154 128.086 122.820 0.186 0.000 2.572 144 A HA 0.655 4.975 4.320 -0.000 0.000 0.295 144 A C -0.554 177.181 177.584 0.253 0.000 1.072 144 A CA -0.778 51.385 52.037 0.210 0.000 0.691 144 A CB 1.607 20.770 19.000 0.272 0.000 1.291 144 A HN 0.931 nan 8.150 nan 0.000 0.404 145 N N 0.739 119.627 118.700 0.313 0.000 2.395 145 N HA -0.077 4.663 4.740 -0.000 0.000 0.246 145 N C 0.910 176.575 175.510 0.258 0.000 1.246 145 N CA 0.700 53.929 53.050 0.298 0.000 0.879 145 N CB 0.954 39.674 38.487 0.388 0.000 1.098 145 N HN 0.848 nan 8.380 nan 0.000 0.444 146 E N 2.651 122.943 120.200 0.153 0.000 2.187 146 E HA -0.294 4.056 4.350 -0.000 0.000 0.199 146 E C 1.763 178.384 176.600 0.034 0.000 1.004 146 E CA 1.193 57.645 56.400 0.088 0.000 0.813 146 E CB 0.070 29.797 29.700 0.045 0.000 0.736 146 E HN 0.612 nan 8.360 nan 0.000 0.468 147 R N -0.612 119.880 120.500 -0.014 0.000 2.117 147 R HA -0.181 4.159 4.340 -0.000 0.000 0.243 147 R C 1.068 177.136 176.300 -0.387 0.000 1.143 147 R CA 1.727 57.677 56.100 -0.251 0.000 0.968 147 R CB -0.176 29.869 30.300 -0.424 0.000 0.863 147 R HN 0.252 nan 8.270 nan 0.000 0.444 148 Y N -0.091 120.266 120.300 0.094 0.000 2.532 148 Y HA 0.282 4.832 4.550 -0.000 0.000 0.283 148 Y C -0.138 175.818 175.900 0.093 0.000 1.181 148 Y CA -0.491 57.669 58.100 0.101 0.000 1.256 148 Y CB 0.525 39.068 38.460 0.139 0.000 1.112 148 Y HN -0.057 nan 8.280 nan 0.000 0.521 149 I N 2.194 122.837 120.570 0.122 0.000 2.321 149 I HA 0.175 4.345 4.170 -0.000 0.000 0.291 149 I C -0.305 175.832 176.117 0.034 0.000 0.998 149 I CA -0.708 60.640 61.300 0.080 0.000 1.227 149 I CB 1.206 39.239 38.000 0.056 0.000 1.368 149 I HN -0.010 nan 8.210 nan 0.000 0.466 150 I N 6.803 127.400 120.570 0.045 0.000 2.321 150 I HA 0.279 4.449 4.170 -0.000 0.000 0.291 150 I C 0.644 176.802 176.117 0.070 0.000 0.998 150 I CA -0.617 60.708 61.300 0.042 0.000 1.227 150 I CB 0.923 38.958 38.000 0.058 0.000 1.368 150 I HN 0.372 nan 8.210 nan 0.000 0.466 151 R N 5.553 126.075 120.500 0.037 0.000 2.242 151 R HA 0.263 4.602 4.340 -0.000 0.000 0.334 151 R C -0.680 175.671 176.300 0.084 0.000 1.071 151 R CA -0.431 55.705 56.100 0.061 0.000 0.922 151 R CB 0.261 30.576 30.300 0.025 0.000 1.023 151 R HN 0.241 nan 8.270 nan 0.000 0.458 152 F N 5.371 125.301 119.950 -0.033 0.000 2.538 152 F HA 0.104 4.631 4.527 -0.000 0.000 0.371 152 F C -1.200 174.595 175.800 -0.009 0.000 1.087 152 F CA -1.641 56.350 58.000 -0.014 0.000 1.250 152 F CB 0.450 39.445 39.000 -0.008 0.000 1.110 152 F HN 0.378 nan 8.300 nan 0.000 0.570 153 P HA 0.054 nan 4.420 nan 0.000 0.275 153 P C 0.023 177.360 177.300 0.063 0.000 1.227 153 P CA -0.263 62.837 63.100 0.001 0.000 0.781 153 P CB 1.011 32.668 31.700 -0.071 0.000 0.906 154 D N 1.980 122.408 120.400 0.046 0.000 2.154 154 D HA -0.216 4.424 4.640 -0.000 0.000 0.190 154 D C 1.053 177.382 176.300 0.048 0.000 1.003 154 D CA 1.823 55.852 54.000 0.050 0.000 0.849 154 D CB -0.733 40.082 40.800 0.025 0.000 0.942 154 D HN 0.662 nan 8.370 nan 0.000 0.446 155 N N -0.487 118.226 118.700 0.021 0.000 2.410 155 N HA 0.057 4.797 4.740 -0.000 0.000 0.231 155 N C -0.088 175.435 175.510 0.022 0.000 1.172 155 N CA -0.231 52.826 53.050 0.012 0.000 0.849 155 N CB 0.042 38.518 38.487 -0.019 0.000 1.116 155 N HN 0.025 nan 8.380 nan 0.000 0.485 156 M N 1.818 121.462 119.600 0.072 0.000 2.134 156 M HA 0.423 4.903 4.480 -0.000 0.000 0.310 156 M C -2.773 173.658 176.300 0.218 0.000 0.966 156 M CA -2.823 52.542 55.300 0.109 0.000 0.922 156 M CB 1.482 34.108 32.600 0.043 0.000 1.537 156 M HN -0.036 nan 8.290 nan 0.000 0.424 157 P HA 0.073 nan 4.420 nan 0.000 0.268 157 P C 0.484 177.888 177.300 0.174 0.000 1.204 157 P CA -0.045 63.126 63.100 0.119 0.000 0.768 157 P CB 0.677 32.405 31.700 0.046 0.000 0.842 158 L N 1.889 123.155 121.223 0.072 0.000 2.046 158 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 158 L C 2.127 178.923 176.870 -0.123 0.000 1.077 158 L CA 1.887 56.700 54.840 -0.045 0.000 0.747 158 L CB -0.953 41.155 42.059 0.082 0.000 0.896 158 L HN 0.393 nan 8.230 nan 0.000 0.432 159 D N 0.071 120.176 120.400 -0.492 0.000 2.103 159 D HA -0.125 4.515 4.640 -0.000 0.000 0.199 159 D C 2.081 178.250 176.300 -0.217 0.000 0.978 159 D CA 1.379 54.918 54.000 -0.769 0.000 0.829 159 D CB -0.840 39.274 40.800 -1.144 0.000 0.981 159 D HN 0.203 nan 8.370 nan 0.000 0.464 160 G N -0.246 108.496 108.800 -0.098 0.000 2.650 160 G HA2 0.087 4.047 3.960 -0.000 0.000 0.214 160 G HA3 0.087 4.047 3.960 -0.000 0.000 0.214 160 G C 1.464 176.419 174.900 0.092 0.000 1.136 160 G CA 0.532 45.641 45.100 0.014 0.000 0.789 160 G HN 0.499 nan 8.290 nan 0.000 0.536 161 G N -0.001 108.905 108.800 0.178 0.000 2.921 161 G HA2 0.333 4.293 3.960 -0.000 0.000 0.213 161 G HA3 0.333 4.293 3.960 -0.000 0.000 0.213 161 G C 1.722 176.842 174.900 0.366 0.000 1.143 161 G CA 1.086 46.345 45.100 0.265 0.000 0.764 161 G HN 0.423 nan 8.290 nan 0.000 0.542 162 A N 2.334 125.348 122.820 0.324 0.000 1.883 162 A HA -0.004 4.316 4.320 -0.000 0.000 0.217 162 A C 0.771 178.512 177.584 0.262 0.000 1.186 162 A CA 1.865 54.089 52.037 0.311 0.000 0.624 162 A CB -1.048 18.085 19.000 0.222 0.000 0.822 162 A HN 0.353 nan 8.150 nan 0.000 0.444 163 P HA -0.068 nan 4.420 nan 0.000 0.230 163 P C 1.328 178.732 177.300 0.174 0.000 1.158 163 P CA 0.638 63.862 63.100 0.206 0.000 0.769 163 P CB -0.179 31.642 31.700 0.201 0.000 0.807 164 L N -0.872 120.444 121.223 0.156 0.000 2.191 164 L HA -0.103 4.237 4.340 -0.000 0.000 0.212 164 L C 2.539 179.466 176.870 0.096 0.000 1.103 164 L CA 0.936 55.850 54.840 0.124 0.000 0.769 164 L CB -0.907 41.202 42.059 0.084 0.000 0.908 164 L HN -0.070 nan 8.230 nan 0.000 0.438 165 L N -1.374 119.929 121.223 0.133 0.000 2.349 165 L HA -0.261 4.079 4.340 -0.000 0.000 0.220 165 L C 2.274 179.188 176.870 0.073 0.000 1.130 165 L CA 0.844 55.755 54.840 0.119 0.000 0.791 165 L CB -0.298 41.884 42.059 0.204 0.000 0.918 165 L HN 0.512 nan 8.230 nan 0.000 0.444 166 C N -2.233 117.117 119.300 0.083 0.000 2.958 166 C HA 0.350 4.810 4.460 -0.000 0.000 0.402 166 C C 2.877 177.901 174.990 0.057 0.000 1.718 166 C CA 0.432 59.463 59.018 0.023 0.000 2.267 166 C CB -0.408 27.328 27.740 -0.007 0.000 2.382 166 C HN 0.383 nan 8.230 nan 0.000 0.598 167 A N 1.145 124.035 122.820 0.117 0.000 1.908 167 A HA 0.085 4.405 4.320 -0.000 0.000 0.218 167 A C 2.251 179.884 177.584 0.082 0.000 1.181 167 A CA 2.697 54.803 52.037 0.115 0.000 0.627 167 A CB -1.548 17.539 19.000 0.145 0.000 0.818 167 A HN 0.911 nan 8.150 nan 0.000 0.445 168 G N 0.026 108.885 108.800 0.098 0.000 2.511 168 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.216 168 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.216 168 G C 1.499 176.348 174.900 -0.084 0.000 1.218 168 G CA 1.256 46.427 45.100 0.118 0.000 0.788 168 G HN 0.532 nan 8.290 nan 0.000 0.560 169 I N 0.995 121.517 120.570 -0.079 0.000 2.286 169 I HA -0.107 4.063 4.170 -0.000 0.000 0.248 169 I C 2.758 178.850 176.117 -0.041 0.000 1.115 169 I CA 2.004 63.246 61.300 -0.097 0.000 1.392 169 I CB -0.546 37.409 38.000 -0.075 0.000 1.065 169 I HN 0.139 nan 8.210 nan 0.000 0.418 170 T N 0.082 114.623 114.554 -0.023 0.000 2.759 170 T HA -0.146 4.204 4.350 -0.000 0.000 0.269 170 T C 1.842 176.549 174.700 0.012 0.000 1.042 170 T CA 2.047 64.149 62.100 0.003 0.000 1.140 170 T CB -0.399 68.485 68.868 0.028 0.000 0.864 170 T HN 0.431 nan 8.240 nan 0.000 0.455 171 V N -1.512 118.392 119.914 -0.017 0.000 2.992 171 V HA 0.163 4.283 4.120 -0.000 0.000 0.250 171 V C 1.991 178.044 176.094 -0.069 0.000 1.090 171 V CA 0.446 62.735 62.300 -0.017 0.000 1.101 171 V CB -1.082 30.743 31.823 0.003 0.000 0.743 171 V HN 0.415 nan 8.190 nan 0.000 0.468 172 Y N 1.760 121.835 120.300 -0.375 0.000 2.200 172 Y HA -0.097 4.453 4.550 -0.000 0.000 0.290 172 Y C 2.954 178.736 175.900 -0.197 0.000 1.137 172 Y CA 1.957 59.778 58.100 -0.465 0.000 1.163 172 Y CB -0.332 37.634 38.460 -0.823 0.000 0.988 172 Y HN 0.253 nan 8.280 nan 0.000 0.518 173 S N 0.244 115.971 115.700 0.046 0.000 2.359 173 S HA -0.148 4.322 4.470 -0.000 0.000 0.223 173 S C -0.453 174.149 174.600 0.003 0.000 1.039 173 S CA 2.052 60.264 58.200 0.021 0.000 1.042 173 S CB -1.239 61.985 63.200 0.040 0.000 0.915 173 S HN 0.380 nan 8.310 nan 0.000 0.439 174 P HA -0.035 nan 4.420 nan 0.000 0.216 174 P C 1.450 178.878 177.300 0.213 0.000 1.150 174 P CA 0.924 64.211 63.100 0.312 0.000 0.837 174 P CB -0.142 31.734 31.700 0.293 0.000 0.786 175 L N -0.968 120.256 121.223 0.000 0.000 2.042 175 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 175 L C 2.389 179.080 176.870 -0.298 0.000 1.076 175 L CA 1.600 56.368 54.840 -0.121 0.000 0.749 175 L CB -0.659 41.330 42.059 -0.117 0.000 0.893 175 L HN -0.003 nan 8.230 nan 0.000 0.432 176 K N -1.014 119.153 120.400 -0.389 0.000 2.067 176 K HA -0.135 4.185 4.320 -0.000 0.000 0.203 176 K C 2.096 178.548 176.600 -0.246 0.000 1.048 176 K CA 1.048 57.082 56.287 -0.421 0.000 0.954 176 K CB -0.430 31.784 32.500 -0.476 0.000 0.737 176 K HN 0.161 nan 8.250 nan 0.000 0.444 177 Y N 0.656 120.773 120.300 -0.306 0.000 2.224 177 Y HA -0.167 4.383 4.550 -0.000 0.000 0.289 177 Y C 1.238 176.825 175.900 -0.522 0.000 1.146 177 Y CA 1.541 59.385 58.100 -0.427 0.000 1.182 177 Y CB -0.126 38.002 38.460 -0.554 0.000 0.983 177 Y HN -0.085 nan 8.280 nan 0.000 0.524 178 F N -0.180 119.705 119.950 -0.108 0.000 2.639 178 F HA 0.326 4.853 4.527 -0.000 0.000 0.300 178 F C 1.582 177.287 175.800 -0.159 0.000 1.109 178 F CA 0.275 58.187 58.000 -0.146 0.000 1.335 178 F CB 0.128 39.115 39.000 -0.023 0.000 1.014 178 F HN 0.076 nan 8.300 nan 0.000 0.537 179 G N 1.172 109.911 108.800 -0.101 0.000 2.249 179 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.273 179 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.273 179 G C 0.542 175.380 174.900 -0.103 0.000 1.036 179 G CA 0.330 45.355 45.100 -0.125 0.000 0.824 179 G HN 0.496 nan 8.290 nan 0.000 0.504 180 L N 0.264 121.423 121.223 -0.106 0.000 2.741 180 L HA 0.255 4.595 4.340 -0.000 0.000 0.237 180 L C 0.577 177.335 176.870 -0.186 0.000 1.178 180 L CA 0.236 55.025 54.840 -0.085 0.000 0.973 180 L CB 0.224 42.275 42.059 -0.014 0.000 1.255 180 L HN 0.309 nan 8.230 nan 0.000 0.498 181 D N 0.564 120.731 120.400 -0.388 0.000 2.973 181 D HA 0.177 4.817 4.640 -0.000 0.000 0.263 181 D C -0.021 176.018 176.300 -0.433 0.000 1.266 181 D CA -0.179 53.350 54.000 -0.786 0.000 0.975 181 D CB 0.066 40.043 40.800 -1.373 0.000 1.032 181 D HN 0.545 nan 8.370 nan 0.000 0.510 182 E N -1.544 118.567 120.200 -0.148 0.000 2.388 182 E HA 0.381 4.731 4.350 -0.000 0.000 0.282 182 E C -3.351 173.258 176.600 0.014 0.000 1.026 182 E CA -2.069 54.306 56.400 -0.042 0.000 0.820 182 E CB 0.591 30.249 29.700 -0.070 0.000 1.226 182 E HN -0.188 nan 8.360 nan 0.000 0.432 183 P HA 0.076 nan 4.420 nan 0.000 0.267 183 P C 0.819 178.126 177.300 0.012 0.000 1.201 183 P CA 1.970 65.089 63.100 0.031 0.000 0.775 183 P CB 0.563 32.285 31.700 0.037 0.000 0.854 184 G N 0.787 109.589 108.800 0.004 0.000 2.420 184 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.221 184 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.221 184 G C -0.002 174.911 174.900 0.021 0.000 1.117 184 G CA -0.246 44.860 45.100 0.010 0.000 0.657 184 G HN 0.521 nan 8.290 nan 0.000 0.512 185 K N 1.601 122.012 120.400 0.018 0.000 2.448 185 K HA 0.265 4.585 4.320 -0.000 0.000 0.278 185 K C -0.445 176.188 176.600 0.056 0.000 1.009 185 K CA -0.174 56.137 56.287 0.039 0.000 0.995 185 K CB 0.559 33.070 32.500 0.018 0.000 0.917 185 K HN 0.483 nan 8.250 nan 0.000 0.481 186 H N 4.326 123.409 119.070 0.021 0.000 2.623 186 H HA 0.234 4.789 4.556 -0.000 0.000 0.299 186 H C -0.376 174.966 175.328 0.023 0.000 1.052 186 H CA -0.641 55.423 56.048 0.026 0.000 1.231 186 H CB 0.251 30.027 29.762 0.022 0.000 1.389 186 H HN 0.284 nan 8.280 nan 0.000 0.469 187 I N 2.921 123.600 120.570 0.181 0.000 2.566 187 I HA 0.352 4.522 4.170 -0.000 0.000 0.303 187 I C 1.168 177.368 176.117 0.138 0.000 0.983 187 I CA -0.666 60.711 61.300 0.129 0.000 1.235 187 I CB 1.409 39.460 38.000 0.086 0.000 1.386 187 I HN 0.579 nan 8.210 nan 0.000 0.494 188 G N 5.240 114.085 108.800 0.075 0.000 2.495 188 G HA2 0.706 4.666 3.960 -0.000 0.000 0.318 188 G HA3 0.706 4.666 3.960 -0.000 0.000 0.318 188 G C -1.070 173.839 174.900 0.015 0.000 1.257 188 G CA -0.306 44.819 45.100 0.043 0.000 0.962 188 G HN 0.308 nan 8.290 nan 0.000 0.483 189 I N 1.902 122.474 120.570 0.002 0.000 2.447 189 I HA 0.303 4.473 4.170 -0.000 0.000 0.287 189 I C -0.352 175.743 176.117 -0.037 0.000 1.023 189 I CA -0.952 60.343 61.300 -0.009 0.000 1.083 189 I CB 1.546 39.549 38.000 0.004 0.000 1.245 189 I HN 0.087 nan 8.210 nan 0.000 0.434 190 V N 4.329 124.218 119.914 -0.043 0.000 2.370 190 V HA 0.777 4.897 4.120 -0.000 0.000 0.279 190 V C 0.548 176.603 176.094 -0.066 0.000 1.029 190 V CA -0.432 61.829 62.300 -0.066 0.000 0.870 190 V CB 1.069 32.854 31.823 -0.064 0.000 0.984 190 V HN 1.057 nan 8.190 nan 0.000 0.451 191 G N 4.469 113.232 108.800 -0.062 0.000 2.929 191 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.335 191 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.335 191 G C -0.757 174.167 174.900 0.039 0.000 1.054 191 G CA -0.566 44.518 45.100 -0.027 0.000 1.067 191 G HN 0.910 nan 8.290 nan 0.000 0.472 192 L N 3.128 124.409 121.223 0.097 0.000 2.391 192 L HA 0.606 4.946 4.340 -0.000 0.000 0.249 192 L C 1.124 178.165 176.870 0.285 0.000 1.308 192 L CA 1.144 56.092 54.840 0.180 0.000 1.209 192 L CB -0.369 41.861 42.059 0.285 0.000 1.401 192 L HN 0.785 nan 8.230 nan 0.000 0.416 193 G N 0.171 109.109 108.800 0.230 0.000 3.211 193 G HA2 0.429 4.389 3.960 -0.000 0.000 0.167 193 G HA3 0.429 4.389 3.960 -0.000 0.000 0.167 193 G C 0.801 175.919 174.900 0.363 0.000 1.212 193 G CA -0.080 45.194 45.100 0.290 0.000 0.928 193 G HN 0.363 nan 8.290 nan 0.000 0.607 194 G N -0.162 108.815 108.800 0.296 0.000 2.553 194 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.218 194 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.218 194 G C 1.611 176.675 174.900 0.274 0.000 1.195 194 G CA 1.469 46.768 45.100 0.332 0.000 0.779 194 G HN 0.290 nan 8.290 nan 0.000 0.577 195 L N 1.417 122.743 121.223 0.171 0.000 2.131 195 L HA 0.227 4.566 4.340 -0.000 0.000 0.206 195 L C 3.063 179.945 176.870 0.020 0.000 1.087 195 L CA 1.261 56.151 54.840 0.083 0.000 0.767 195 L CB -1.254 40.858 42.059 0.089 0.000 0.917 195 L HN 0.257 nan 8.230 nan 0.000 0.441 196 G N -0.041 108.794 108.800 0.058 0.000 2.511 196 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.216 196 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.216 196 G C 1.549 176.383 174.900 -0.111 0.000 1.218 196 G CA 1.183 46.289 45.100 0.009 0.000 0.788 196 G HN 0.600 nan 8.290 nan 0.000 0.560 197 H N 0.321 119.197 119.070 -0.322 0.000 2.426 197 H HA -0.035 4.521 4.556 -0.000 0.000 0.298 197 H C 2.373 177.303 175.328 -0.663 0.000 1.107 197 H CA 1.628 57.188 56.048 -0.813 0.000 1.298 197 H CB -0.852 28.104 29.762 -1.343 0.000 1.377 197 H HN 0.222 nan 8.280 nan 0.000 0.519 198 V N 1.610 120.951 119.914 -0.955 0.000 2.548 198 V HA -0.104 4.016 4.120 -0.000 0.000 0.249 198 V C 3.189 179.216 176.094 -0.112 0.000 1.055 198 V CA 1.232 63.177 62.300 -0.591 0.000 1.065 198 V CB -0.963 30.631 31.823 -0.381 0.000 0.681 198 V HN 0.670 nan 8.190 nan 0.000 0.462 199 A N 0.081 122.862 122.820 -0.066 0.000 1.902 199 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 199 A C 2.378 179.987 177.584 0.041 0.000 1.181 199 A CA 2.063 54.139 52.037 0.066 0.000 0.623 199 A CB -0.625 18.388 19.000 0.022 0.000 0.818 199 A HN 0.341 nan 8.150 nan 0.000 0.443 200 V N 0.428 120.290 119.914 -0.085 0.000 2.287 200 V HA -0.319 3.801 4.120 -0.000 0.000 0.248 200 V C 2.448 178.501 176.094 -0.068 0.000 1.053 200 V CA 2.420 64.680 62.300 -0.067 0.000 1.027 200 V CB -0.804 30.949 31.823 -0.117 0.000 0.646 200 V HN 0.567 nan 8.190 nan 0.000 0.447 201 K N -0.453 119.840 120.400 -0.179 0.000 2.009 201 K HA -0.181 4.139 4.320 -0.000 0.000 0.210 201 K C 2.125 178.602 176.600 -0.206 0.000 1.049 201 K CA 1.974 58.136 56.287 -0.208 0.000 0.929 201 K CB -0.506 31.786 32.500 -0.346 0.000 0.714 201 K HN 0.377 nan 8.250 nan 0.000 0.440 202 F N 1.380 121.228 119.950 -0.170 0.000 2.095 202 F HA -0.276 4.251 4.527 -0.000 0.000 0.298 202 F C 2.709 178.262 175.800 -0.412 0.000 1.104 202 F CA 1.318 59.127 58.000 -0.318 0.000 1.232 202 F CB -0.598 38.274 39.000 -0.214 0.000 0.987 202 F HN 0.087 nan 8.300 nan 0.000 0.475 203 A N 0.237 123.115 122.820 0.096 0.000 1.859 203 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 203 A C 2.295 179.933 177.584 0.090 0.000 1.198 203 A CA 1.871 54.009 52.037 0.169 0.000 0.629 203 A CB -0.624 18.456 19.000 0.132 0.000 0.830 203 A HN 0.152 nan 8.150 nan 0.000 0.446 204 K N -0.192 120.222 120.400 0.023 0.000 2.063 204 K HA -0.101 4.219 4.320 -0.000 0.000 0.208 204 K C 2.232 178.828 176.600 -0.006 0.000 1.048 204 K CA 1.428 57.724 56.287 0.016 0.000 0.928 204 K CB -1.008 31.497 32.500 0.009 0.000 0.713 204 K HN 0.500 nan 8.250 nan 0.000 0.442 205 A N 0.558 123.321 122.820 -0.095 0.000 1.978 205 A HA -0.136 4.184 4.320 -0.000 0.000 0.220 205 A C 1.851 179.400 177.584 -0.058 0.000 1.170 205 A CA 1.245 53.186 52.037 -0.160 0.000 0.636 205 A CB -0.659 18.158 19.000 -0.304 0.000 0.810 205 A HN 0.196 nan 8.150 nan 0.000 0.448 206 F N -0.762 119.239 119.950 0.085 0.000 2.699 206 F HA 0.259 4.786 4.527 -0.000 0.000 0.298 206 F C 2.086 177.908 175.800 0.037 0.000 1.154 206 F CA 0.516 58.549 58.000 0.055 0.000 1.457 206 F CB -0.445 38.545 39.000 -0.016 0.000 1.106 206 F HN 0.406 nan 8.300 nan 0.000 0.585 207 G N -0.815 108.091 108.800 0.177 0.000 2.194 207 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.236 207 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.236 207 G C 0.623 175.565 174.900 0.069 0.000 0.987 207 G CA 0.197 45.361 45.100 0.106 0.000 0.635 207 G HN 0.288 nan 8.290 nan 0.000 0.520 208 S N 0.854 116.610 115.700 0.092 0.000 2.580 208 S HA 0.414 4.884 4.470 -0.000 0.000 0.266 208 S C 0.572 175.151 174.600 -0.035 0.000 1.354 208 S CA 0.156 58.377 58.200 0.034 0.000 1.008 208 S CB 0.855 64.099 63.200 0.074 0.000 0.898 208 S HN 0.498 nan 8.310 nan 0.000 0.555 209 K N 0.840 121.148 120.400 -0.153 0.000 2.110 209 K HA 0.590 4.910 4.320 -0.000 0.000 0.263 209 K C -1.068 175.392 176.600 -0.234 0.000 0.975 209 K CA -0.593 55.510 56.287 -0.306 0.000 0.895 209 K CB 1.237 33.309 32.500 -0.714 0.000 1.060 209 K HN 0.254 nan 8.250 nan 0.000 0.448 210 V N 1.556 121.417 119.914 -0.089 0.000 2.735 210 V HA 0.346 4.466 4.120 -0.000 0.000 0.310 210 V C -0.483 175.699 176.094 0.147 0.000 1.061 210 V CA -0.806 61.528 62.300 0.056 0.000 0.913 210 V CB 2.212 34.074 31.823 0.066 0.000 1.005 210 V HN 0.789 nan 8.190 nan 0.000 0.428 211 T N 3.065 117.720 114.554 0.167 0.000 2.824 211 T HA 0.577 4.927 4.350 -0.000 0.000 0.282 211 T C -0.610 174.117 174.700 0.046 0.000 0.993 211 T CA -0.396 61.781 62.100 0.129 0.000 0.967 211 T CB 1.695 70.626 68.868 0.105 0.000 0.960 211 T HN 0.353 nan 8.240 nan 0.000 0.441 212 V N 4.642 124.555 119.914 -0.001 0.000 2.370 212 V HA 0.452 4.572 4.120 -0.000 0.000 0.283 212 V C -0.520 175.382 176.094 -0.320 0.000 1.023 212 V CA -0.769 61.465 62.300 -0.110 0.000 0.857 212 V CB 1.032 32.834 31.823 -0.035 0.000 0.985 212 V HN 0.729 nan 8.190 nan 0.000 0.443 213 I N 4.740 125.164 120.570 -0.243 0.000 2.330 213 I HA 0.551 4.721 4.170 -0.000 0.000 0.289 213 I C 0.281 176.237 176.117 -0.267 0.000 1.001 213 I CA 0.659 61.805 61.300 -0.257 0.000 1.193 213 I CB 1.589 39.509 38.000 -0.134 0.000 1.345 213 I HN 0.609 nan 8.210 nan 0.000 0.461 214 S N 2.601 118.083 115.700 -0.362 0.000 2.667 214 S HA 0.632 5.102 4.470 -0.000 0.000 0.292 214 S C 0.655 175.215 174.600 -0.066 0.000 1.126 214 S CA -0.033 58.049 58.200 -0.196 0.000 0.881 214 S CB 1.469 64.543 63.200 -0.209 0.000 1.132 214 S HN 0.705 nan 8.310 nan 0.000 0.492 215 T N -0.723 113.843 114.554 0.021 0.000 3.054 215 T HA 0.337 4.687 4.350 -0.000 0.000 0.255 215 T C 0.049 174.808 174.700 0.098 0.000 1.035 215 T CA -0.179 61.951 62.100 0.050 0.000 0.941 215 T CB 0.042 68.933 68.868 0.037 0.000 1.026 215 T HN 0.265 nan 8.240 nan 0.000 0.533 216 S N 4.058 119.851 115.700 0.155 0.000 2.528 216 S HA 0.359 4.829 4.470 -0.000 0.000 0.303 216 S C -1.678 173.084 174.600 0.270 0.000 1.123 216 S CA -1.175 57.131 58.200 0.177 0.000 1.138 216 S CB 1.696 64.992 63.200 0.160 0.000 0.984 216 S HN 0.246 nan 8.310 nan 0.000 0.474 217 P HA -0.134 nan 4.420 nan 0.000 0.219 217 P C 1.192 178.507 177.300 0.024 0.000 1.146 217 P CA 0.993 64.205 63.100 0.187 0.000 0.808 217 P CB -0.049 31.721 31.700 0.117 0.000 0.779 218 S N -1.278 114.442 115.700 0.032 0.000 2.727 218 S HA 0.058 4.528 4.470 -0.000 0.000 0.226 218 S C 1.440 176.015 174.600 -0.043 0.000 0.963 218 S CA 0.225 58.411 58.200 -0.023 0.000 0.950 218 S CB -0.734 62.464 63.200 -0.003 0.000 0.779 218 S HN 0.212 nan 8.310 nan 0.000 0.532 219 K N 0.488 120.870 120.400 -0.031 0.000 2.373 219 K HA 0.247 4.567 4.320 -0.000 0.000 0.200 219 K C 1.710 178.101 176.600 -0.348 0.000 1.054 219 K CA -0.192 56.104 56.287 0.016 0.000 1.065 219 K CB 0.126 32.821 32.500 0.324 0.000 0.886 219 K HN 0.314 nan 8.250 nan 0.000 0.546 220 K N 2.081 121.895 120.400 -0.977 0.000 2.113 220 K HA -0.244 4.076 4.320 -0.000 0.000 0.208 220 K C 1.728 177.920 176.600 -0.680 0.000 1.047 220 K CA 1.669 56.932 56.287 -1.706 0.000 0.928 220 K CB 0.185 31.989 32.500 -1.160 0.000 0.716 220 K HN 0.146 nan 8.250 nan 0.000 0.446 221 E N 0.166 120.137 120.200 -0.381 0.000 2.060 221 E HA -0.133 4.216 4.350 -0.000 0.000 0.189 221 E C 1.737 178.212 176.600 -0.208 0.000 0.974 221 E CA 0.768 57.031 56.400 -0.228 0.000 0.808 221 E CB 0.155 29.756 29.700 -0.166 0.000 0.768 221 E HN 0.322 nan 8.360 nan 0.000 0.453 222 E N 0.287 120.358 120.200 -0.214 0.000 2.118 222 E HA -0.239 4.111 4.350 -0.000 0.000 0.195 222 E C 1.909 178.198 176.600 -0.519 0.000 0.992 222 E CA 0.972 57.169 56.400 -0.339 0.000 0.804 222 E CB -0.094 29.466 29.700 -0.234 0.000 0.741 222 E HN 0.289 nan 8.360 nan 0.000 0.458 223 A N 0.976 123.683 122.820 -0.188 0.000 1.845 223 A HA -0.169 4.151 4.320 -0.000 0.000 0.215 223 A C 2.171 179.810 177.584 0.091 0.000 1.195 223 A CA 1.129 53.245 52.037 0.133 0.000 0.616 223 A CB -0.685 18.581 19.000 0.442 0.000 0.832 223 A HN 0.120 nan 8.150 nan 0.000 0.443 224 L N -0.729 120.508 121.223 0.023 0.000 1.988 224 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 224 L C 2.692 179.555 176.870 -0.012 0.000 1.071 224 L CA 1.532 56.390 54.840 0.029 0.000 0.744 224 L CB -0.481 41.577 42.059 -0.002 0.000 0.893 224 L HN 0.284 nan 8.230 nan 0.000 0.433 225 K N 0.138 120.496 120.400 -0.071 0.000 2.031 225 K HA -0.078 4.242 4.320 -0.000 0.000 0.205 225 K C 1.788 178.337 176.600 -0.085 0.000 1.049 225 K CA 1.475 57.719 56.287 -0.072 0.000 0.939 225 K CB -0.360 32.087 32.500 -0.088 0.000 0.717 225 K HN 0.330 nan 8.250 nan 0.000 0.438 226 N N -0.087 118.507 118.700 -0.176 0.000 2.368 226 N HA 0.068 4.808 4.740 -0.000 0.000 0.178 226 N C 1.693 177.162 175.510 -0.067 0.000 1.021 226 N CA 0.688 53.619 53.050 -0.197 0.000 0.875 226 N CB -0.152 38.115 38.487 -0.367 0.000 1.020 226 N HN 0.082 nan 8.380 nan 0.000 0.433 227 F N -0.272 119.679 119.950 0.001 0.000 2.416 227 F HA 0.214 4.741 4.527 -0.000 0.000 0.296 227 F C 1.493 177.293 175.800 -0.000 0.000 1.099 227 F CA 0.219 58.214 58.000 -0.008 0.000 1.427 227 F CB 0.232 39.227 39.000 -0.008 0.000 1.079 227 F HN 0.137 nan 8.300 nan 0.000 0.536 228 G N 1.020 109.920 108.800 0.167 0.000 2.132 228 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.228 228 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.228 228 G C 0.079 175.047 174.900 0.112 0.000 1.000 228 G CA -0.242 44.921 45.100 0.105 0.000 0.693 228 G HN 0.562 nan 8.290 nan 0.000 0.515 229 A N -0.263 122.651 122.820 0.157 0.000 2.477 229 A HA 0.539 4.859 4.320 -0.000 0.000 0.246 229 A C 0.988 178.648 177.584 0.126 0.000 1.078 229 A CA 0.945 53.076 52.037 0.156 0.000 0.770 229 A CB 0.251 19.387 19.000 0.227 0.000 1.011 229 A HN 0.311 nan 8.150 nan 0.000 0.494 230 D N 0.146 120.609 120.400 0.105 0.000 2.355 230 D HA 0.207 4.847 4.640 -0.000 0.000 0.218 230 D C 0.205 176.586 176.300 0.134 0.000 1.004 230 D CA 1.588 55.645 54.000 0.095 0.000 0.880 230 D CB 0.297 41.128 40.800 0.051 0.000 0.911 230 D HN 0.382 nan 8.370 nan 0.000 0.528 231 S N -0.810 114.990 115.700 0.166 0.000 2.560 231 S HA 0.396 4.865 4.470 -0.000 0.000 0.283 231 S C -2.124 172.606 174.600 0.217 0.000 1.141 231 S CA -0.879 57.428 58.200 0.179 0.000 0.902 231 S CB 0.274 63.570 63.200 0.159 0.000 1.104 231 S HN 0.054 nan 8.310 nan 0.000 0.454 232 F N 4.720 124.708 119.950 0.064 0.000 2.495 232 F HA 0.817 5.344 4.527 -0.000 0.000 0.327 232 F C -1.213 174.616 175.800 0.049 0.000 1.103 232 F CA -0.587 57.450 58.000 0.061 0.000 0.949 232 F CB 1.167 40.202 39.000 0.057 0.000 1.142 232 F HN 0.542 nan 8.300 nan 0.000 0.457 233 L N 6.019 127.079 121.223 -0.272 0.000 2.431 233 L HA 0.493 4.833 4.340 -0.000 0.000 0.266 233 L C -1.201 175.550 176.870 -0.197 0.000 0.978 233 L CA -1.202 53.569 54.840 -0.114 0.000 0.822 233 L CB 2.195 44.200 42.059 -0.090 0.000 1.310 233 L HN 0.245 nan 8.230 nan 0.000 0.409 234 V N 1.953 121.864 119.914 -0.005 0.000 2.322 234 V HA 0.022 4.142 4.120 -0.000 0.000 0.258 234 V C 1.279 177.372 176.094 -0.001 0.000 1.074 234 V CA 0.358 62.672 62.300 0.023 0.000 0.909 234 V CB 0.864 32.754 31.823 0.112 0.000 1.090 234 V HN 1.070 nan 8.190 nan 0.000 0.486 235 S N 5.350 121.031 115.700 -0.031 0.000 2.414 235 S HA -0.317 4.153 4.470 -0.000 0.000 0.241 235 S C 1.434 176.041 174.600 0.012 0.000 1.079 235 S CA 2.018 60.210 58.200 -0.013 0.000 1.087 235 S CB -0.517 62.677 63.200 -0.009 0.000 0.927 235 S HN 0.891 nan 8.310 nan 0.000 0.456 236 R N 1.124 121.639 120.500 0.024 0.000 3.732 236 R HA 0.409 4.749 4.340 -0.000 0.000 0.258 236 R C -0.809 175.510 176.300 0.032 0.000 1.661 236 R CA 0.109 56.227 56.100 0.030 0.000 1.424 236 R CB -0.515 29.806 30.300 0.035 0.000 1.308 236 R HN 0.211 nan 8.270 nan 0.000 0.634 237 D N 1.051 121.468 120.400 0.029 0.000 2.346 237 D HA 0.095 4.735 4.640 -0.000 0.000 0.255 237 D C 0.503 176.818 176.300 0.024 0.000 1.276 237 D CA -0.460 53.558 54.000 0.031 0.000 0.941 237 D CB 1.199 42.024 40.800 0.041 0.000 1.199 237 D HN 0.193 nan 8.370 nan 0.000 0.537 238 Q N 1.356 121.169 119.800 0.022 0.000 2.012 238 Q HA -0.262 4.078 4.340 -0.000 0.000 0.211 238 Q C 1.228 177.239 176.000 0.017 0.000 1.009 238 Q CA 2.040 57.854 55.803 0.018 0.000 0.866 238 Q CB 0.124 28.872 28.738 0.018 0.000 0.945 238 Q HN 0.595 nan 8.270 nan 0.000 0.414 239 E N 0.458 120.669 120.200 0.019 0.000 2.114 239 E HA -0.293 4.057 4.350 -0.000 0.000 0.199 239 E C 2.113 178.724 176.600 0.019 0.000 1.008 239 E CA 1.408 57.819 56.400 0.018 0.000 0.810 239 E CB -0.137 29.575 29.700 0.020 0.000 0.739 239 E HN 0.347 nan 8.360 nan 0.000 0.456 240 Q N -0.145 119.670 119.800 0.024 0.000 2.020 240 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 240 Q C 2.248 178.258 176.000 0.016 0.000 0.982 240 Q CA 1.328 57.147 55.803 0.027 0.000 0.838 240 Q CB 0.086 28.848 28.738 0.040 0.000 0.899 240 Q HN 0.217 nan 8.270 nan 0.000 0.423 241 M N 0.276 119.882 119.600 0.010 0.000 2.080 241 M HA -0.229 4.251 4.480 -0.000 0.000 0.260 241 M C 2.180 178.480 176.300 0.000 0.000 1.068 241 M CA 1.686 56.986 55.300 -0.000 0.000 1.109 241 M CB -1.225 31.375 32.600 -0.000 0.000 1.342 241 M HN 0.380 nan 8.290 nan 0.000 0.405 242 Q N -0.062 119.742 119.800 0.006 0.000 2.062 242 Q HA -0.203 4.137 4.340 -0.000 0.000 0.209 242 Q C 2.034 178.035 176.000 0.002 0.000 0.996 242 Q CA 2.437 58.243 55.803 0.006 0.000 0.859 242 Q CB -0.117 28.626 28.738 0.008 0.000 0.920 242 Q HN 0.530 nan 8.270 nan 0.000 0.415 243 A N 0.439 123.261 122.820 0.004 0.000 1.940 243 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 243 A C 1.999 179.578 177.584 -0.008 0.000 1.176 243 A CA 1.724 53.762 52.037 0.002 0.000 0.631 243 A CB -0.715 18.290 19.000 0.009 0.000 0.814 243 A HN 0.518 nan 8.150 nan 0.000 0.446 244 A N -0.780 122.032 122.820 -0.014 0.000 2.327 244 A HA 0.619 4.939 4.320 -0.000 0.000 0.228 244 A C 1.067 178.627 177.584 -0.040 0.000 1.275 244 A CA 0.504 52.520 52.037 -0.035 0.000 0.875 244 A CB -1.125 17.852 19.000 -0.039 0.000 0.925 244 A HN 0.971 nan 8.150 nan 0.000 0.493 245 A N -0.871 121.936 122.820 -0.022 0.000 2.466 245 A HA 0.441 4.761 4.320 -0.000 0.000 0.238 245 A C 1.540 179.112 177.584 -0.020 0.000 1.074 245 A CA 0.411 52.440 52.037 -0.014 0.000 0.774 245 A CB -0.552 18.448 19.000 -0.002 0.000 1.015 245 A HN 1.911 nan 8.150 nan 0.000 0.498 246 G N 1.104 109.899 108.800 -0.009 0.000 2.422 246 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.301 246 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.301 246 G C 0.632 175.513 174.900 -0.033 0.000 0.981 246 G CA 1.508 46.604 45.100 -0.007 0.000 0.994 246 G HN 2.151 nan 8.290 nan 0.000 0.514 247 T N -2.985 111.527 114.554 -0.071 0.000 3.040 247 T HA 0.559 4.909 4.350 -0.000 0.000 0.266 247 T C 0.596 175.189 174.700 -0.179 0.000 1.005 247 T CA -0.082 61.933 62.100 -0.141 0.000 0.906 247 T CB 0.343 69.077 68.868 -0.223 0.000 1.082 247 T HN 0.411 nan 8.240 nan 0.000 0.531 248 L N 1.570 122.743 121.223 -0.084 0.000 2.341 248 L HA 0.540 4.880 4.340 -0.000 0.000 0.278 248 L C 0.442 177.326 176.870 0.024 0.000 1.005 248 L CA -0.959 53.866 54.840 -0.026 0.000 0.818 248 L CB 1.705 43.753 42.059 -0.019 0.000 1.259 248 L HN -0.060 nan 8.230 nan 0.000 0.418 249 D N 2.186 122.621 120.400 0.058 0.000 2.178 249 D HA 0.034 4.674 4.640 -0.000 0.000 0.202 249 D C 0.751 177.072 176.300 0.035 0.000 0.974 249 D CA 0.950 54.980 54.000 0.050 0.000 0.841 249 D CB 0.681 41.515 40.800 0.056 0.000 0.953 249 D HN 0.741 nan 8.370 nan 0.000 0.478 250 G N -0.306 108.511 108.800 0.028 0.000 2.601 250 G HA2 0.562 4.522 3.960 -0.000 0.000 0.291 250 G HA3 0.562 4.522 3.960 -0.000 0.000 0.291 250 G C -1.644 173.252 174.900 -0.007 0.000 1.456 250 G CA -0.675 44.425 45.100 -0.001 0.000 0.804 250 G HN 0.002 nan 8.290 nan 0.000 0.499 251 I N 0.618 121.163 120.570 -0.041 0.000 2.686 251 I HA 0.394 4.564 4.170 -0.000 0.000 0.295 251 I C -0.872 175.212 176.117 -0.054 0.000 1.114 251 I CA -0.974 60.300 61.300 -0.042 0.000 1.038 251 I CB 2.444 40.404 38.000 -0.067 0.000 1.238 251 I HN 0.171 nan 8.210 nan 0.000 0.420 252 I N 4.185 124.739 120.570 -0.027 0.000 2.328 252 I HA 0.250 4.420 4.170 -0.000 0.000 0.287 252 I C -0.440 175.666 176.117 -0.018 0.000 1.012 252 I CA -0.136 61.153 61.300 -0.018 0.000 1.195 252 I CB 1.103 39.109 38.000 0.010 0.000 1.350 252 I HN 0.507 nan 8.210 nan 0.000 0.464 253 D N 5.150 125.540 120.400 -0.018 0.000 2.373 253 D HA 0.186 4.826 4.640 -0.000 0.000 0.227 253 D C 0.974 177.275 176.300 0.002 0.000 1.091 253 D CA -0.070 53.927 54.000 -0.006 0.000 0.840 253 D CB 1.464 42.283 40.800 0.033 0.000 1.060 253 D HN 0.636 nan 8.370 nan 0.000 0.502 254 T N -0.186 114.356 114.554 -0.020 0.000 3.069 254 T HA 0.121 4.470 4.350 -0.000 0.000 0.252 254 T C 0.860 175.535 174.700 -0.042 0.000 1.053 254 T CA -0.292 61.806 62.100 -0.002 0.000 0.964 254 T CB -0.081 68.798 68.868 0.019 0.000 1.005 254 T HN 0.085 nan 8.240 nan 0.000 0.532 255 V N 4.040 123.868 119.914 -0.144 0.000 2.584 255 V HA 0.060 4.180 4.120 -0.000 0.000 0.303 255 V C 1.561 177.578 176.094 -0.128 0.000 1.035 255 V CA 0.695 62.841 62.300 -0.256 0.000 1.172 255 V CB 0.271 31.639 31.823 -0.758 0.000 0.896 255 V HN 0.746 nan 8.190 nan 0.000 0.486 256 S N 2.653 118.274 115.700 -0.130 0.000 2.710 256 S HA 0.569 5.039 4.470 -0.000 0.000 0.224 256 S C 0.316 174.942 174.600 0.043 0.000 0.948 256 S CA 0.208 58.349 58.200 -0.099 0.000 0.949 256 S CB -0.030 62.792 63.200 -0.631 0.000 0.778 256 S HN 1.306 nan 8.310 nan 0.000 0.498 257 A N 0.111 122.962 122.820 0.051 0.000 2.599 257 A HA 0.670 4.990 4.320 -0.000 0.000 0.290 257 A C -0.605 177.117 177.584 0.230 0.000 1.101 257 A CA -0.756 51.359 52.037 0.130 0.000 0.674 257 A CB 0.570 19.631 19.000 0.103 0.000 1.277 257 A HN 0.289 nan 8.150 nan 0.000 0.419 258 V N 3.240 123.278 119.914 0.206 0.000 2.673 258 V HA 0.402 4.522 4.120 -0.000 0.000 0.303 258 V C 0.124 176.387 176.094 0.281 0.000 1.046 258 V CA 0.657 63.085 62.300 0.213 0.000 1.126 258 V CB 0.081 31.965 31.823 0.102 0.000 0.934 258 V HN 1.102 nan 8.190 nan 0.000 0.487 259 H N 2.754 121.836 119.070 0.019 0.000 3.042 259 H HA 0.509 5.065 4.556 -0.000 0.000 0.346 259 H C -3.205 172.124 175.328 0.002 0.000 1.294 259 H CA -2.647 53.407 56.048 0.009 0.000 1.141 259 H CB 0.987 30.748 29.762 -0.001 0.000 1.872 259 H HN 0.353 nan 8.280 nan 0.000 0.541 260 P HA 0.070 nan 4.420 nan 0.000 0.267 260 P C 0.451 177.674 177.300 -0.128 0.000 1.205 260 P CA -0.313 62.754 63.100 -0.056 0.000 0.765 260 P CB 0.906 32.612 31.700 0.010 0.000 0.828 261 L N 2.897 124.045 121.223 -0.126 0.000 2.425 261 L HA 0.056 4.396 4.340 -0.000 0.000 0.215 261 L C 1.890 178.707 176.870 -0.088 0.000 1.065 261 L CA 0.744 55.467 54.840 -0.194 0.000 0.842 261 L CB -0.949 41.038 42.059 -0.120 0.000 1.033 261 L HN 0.380 nan 8.230 nan 0.000 0.474 262 L N 1.334 122.626 121.223 0.114 0.000 2.051 262 L HA -0.175 4.165 4.340 -0.000 0.000 0.214 262 L C -0.453 176.488 176.870 0.118 0.000 1.076 262 L CA 2.433 57.402 54.840 0.215 0.000 0.758 262 L CB -1.779 40.359 42.059 0.132 0.000 0.890 262 L HN 0.191 nan 8.230 nan 0.000 0.433 263 P HA -0.122 nan 4.420 nan 0.000 0.220 263 P C 2.092 179.369 177.300 -0.039 0.000 1.148 263 P CA 1.101 64.203 63.100 0.004 0.000 0.803 263 P CB 0.089 31.788 31.700 -0.001 0.000 0.782 264 L N -2.964 118.177 121.223 -0.136 0.000 2.095 264 L HA -0.050 4.290 4.340 -0.000 0.000 0.204 264 L C 2.136 178.878 176.870 -0.214 0.000 1.080 264 L CA 1.206 55.912 54.840 -0.223 0.000 0.759 264 L CB -0.990 40.850 42.059 -0.366 0.000 0.914 264 L HN -0.080 nan 8.230 nan 0.000 0.439 265 F N 0.925 120.868 119.950 -0.013 0.000 2.293 265 F HA -0.041 4.486 4.527 -0.000 0.000 0.300 265 F C 2.530 178.323 175.800 -0.011 0.000 1.086 265 F CA 1.055 59.047 58.000 -0.014 0.000 1.375 265 F CB -1.307 37.686 39.000 -0.012 0.000 1.045 265 F HN 0.006 nan 8.300 nan 0.000 0.516 266 G N 0.282 109.167 108.800 0.142 0.000 2.418 266 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.217 266 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.217 266 G C 1.681 176.604 174.900 0.039 0.000 1.158 266 G CA 0.726 45.873 45.100 0.078 0.000 0.771 266 G HN 0.357 nan 8.290 nan 0.000 0.545 267 L N 0.064 121.294 121.223 0.010 0.000 2.395 267 L HA 0.230 4.570 4.340 -0.000 0.000 0.218 267 L C 0.943 177.808 176.870 -0.008 0.000 1.130 267 L CA -0.247 54.584 54.840 -0.016 0.000 0.826 267 L CB -0.370 41.665 42.059 -0.040 0.000 0.941 267 L HN 0.099 nan 8.230 nan 0.000 0.451 268 L N 0.375 121.613 121.223 0.025 0.000 2.417 268 L HA 0.148 4.488 4.340 -0.000 0.000 0.268 268 L C 0.570 177.469 176.870 0.048 0.000 1.158 268 L CA -0.067 54.799 54.840 0.042 0.000 0.819 268 L CB 0.664 42.777 42.059 0.090 0.000 1.112 268 L HN 0.034 nan 8.230 nan 0.000 0.458 269 K N 0.806 121.232 120.400 0.043 0.000 2.118 269 K HA 0.172 4.492 4.320 -0.000 0.000 0.240 269 K C 0.170 176.818 176.600 0.080 0.000 1.035 269 K CA -0.518 55.797 56.287 0.047 0.000 0.899 269 K CB 0.716 33.240 32.500 0.039 0.000 1.085 269 K HN 0.527 nan 8.250 nan 0.000 0.498 270 S N 0.704 116.459 115.700 0.092 0.000 2.537 270 S HA -0.057 4.413 4.470 -0.000 0.000 0.286 270 S C 0.187 174.950 174.600 0.271 0.000 1.299 270 S CA 0.357 58.657 58.200 0.166 0.000 1.067 270 S CB -0.329 62.973 63.200 0.171 0.000 0.864 270 S HN 0.786 nan 8.310 nan 0.000 0.494 271 H N 0.403 119.481 119.070 0.012 0.000 3.211 271 H HA -0.150 4.406 4.556 -0.000 0.000 0.240 271 H C 0.871 176.210 175.328 0.018 0.000 1.148 271 H CA 0.383 56.438 56.048 0.012 0.000 1.160 271 H CB -1.799 27.967 29.762 0.006 0.000 1.232 271 H HN 0.777 nan 8.280 nan 0.000 0.321 272 G N 1.001 109.872 108.800 0.118 0.000 2.636 272 G HA2 0.355 4.315 3.960 -0.000 0.000 0.246 272 G HA3 0.355 4.315 3.960 -0.000 0.000 0.246 272 G C -0.056 174.877 174.900 0.054 0.000 1.216 272 G CA -0.365 44.782 45.100 0.078 0.000 0.854 272 G HN 0.161 nan 8.290 nan 0.000 0.572 273 K N -0.206 120.203 120.400 0.015 0.000 2.345 273 K HA 0.406 4.726 4.320 -0.000 0.000 0.255 273 K C -1.261 175.290 176.600 -0.081 0.000 0.934 273 K CA -0.798 55.463 56.287 -0.043 0.000 0.801 273 K CB 2.390 34.822 32.500 -0.112 0.000 1.137 273 K HN 0.252 nan 8.250 nan 0.000 0.424 274 L N 4.546 125.724 121.223 -0.076 0.000 2.272 274 L HA 0.434 4.774 4.340 -0.000 0.000 0.289 274 L C -1.198 175.568 176.870 -0.174 0.000 1.032 274 L CA -0.484 54.284 54.840 -0.120 0.000 0.810 274 L CB 0.775 42.753 42.059 -0.136 0.000 1.205 274 L HN 0.522 nan 8.230 nan 0.000 0.422 275 I N 6.966 127.425 120.570 -0.185 0.000 2.354 275 I HA 0.274 4.444 4.170 -0.000 0.000 0.286 275 I C -0.370 175.697 176.117 -0.085 0.000 1.007 275 I CA -0.477 60.698 61.300 -0.208 0.000 1.167 275 I CB 1.266 39.118 38.000 -0.247 0.000 1.320 275 I HN 0.522 nan 8.210 nan 0.000 0.458 276 L N 6.807 128.000 121.223 -0.049 0.000 2.281 276 L HA 0.292 4.632 4.340 -0.000 0.000 0.285 276 L C 1.145 178.033 176.870 0.030 0.000 1.074 276 L CA -0.268 54.575 54.840 0.006 0.000 0.817 276 L CB 1.338 43.409 42.059 0.020 0.000 1.168 276 L HN 0.554 nan 8.230 nan 0.000 0.434 277 V N -0.413 119.527 119.914 0.043 0.000 3.612 277 V HA 0.336 4.456 4.120 -0.000 0.000 0.268 277 V C 0.914 177.053 176.094 0.076 0.000 1.365 277 V CA 0.139 62.474 62.300 0.058 0.000 1.044 277 V CB 0.222 32.079 31.823 0.058 0.000 0.820 277 V HN 0.670 nan 8.190 nan 0.000 0.444 278 G N 0.544 109.390 108.800 0.077 0.000 2.432 278 G HA2 0.527 4.487 3.960 -0.000 0.000 0.257 278 G HA3 0.527 4.487 3.960 -0.000 0.000 0.257 278 G C 0.117 175.093 174.900 0.127 0.000 1.238 278 G CA 0.148 45.309 45.100 0.102 0.000 0.838 278 G HN 0.976 nan 8.290 nan 0.000 0.547 279 A N 4.146 127.080 122.820 0.190 0.000 3.158 279 A HA 0.631 4.951 4.320 -0.000 0.000 0.319 279 A C -1.978 175.750 177.584 0.240 0.000 1.204 279 A CA -1.226 50.921 52.037 0.183 0.000 0.992 279 A CB 0.172 19.281 19.000 0.181 0.000 1.110 279 A HN 0.511 nan 8.150 nan 0.000 0.519 280 P HA -0.101 nan 4.420 nan 0.000 0.271 280 P C 0.920 178.330 177.300 0.183 0.000 1.212 280 P CA 0.108 63.310 63.100 0.170 0.000 0.788 280 P CB 0.750 32.550 31.700 0.167 0.000 0.865 281 E N 0.369 120.651 120.200 0.137 0.000 2.122 281 E HA -0.060 4.290 4.350 -0.000 0.000 0.190 281 E C -0.026 176.644 176.600 0.117 0.000 0.977 281 E CA 1.059 57.536 56.400 0.128 0.000 0.820 281 E CB 0.260 30.004 29.700 0.073 0.000 0.770 281 E HN 0.389 nan 8.360 nan 0.000 0.462 282 K N 1.237 121.693 120.400 0.093 0.000 2.281 282 K HA 0.366 4.686 4.320 -0.000 0.000 0.242 282 K C -2.456 174.178 176.600 0.057 0.000 0.971 282 K CA -2.011 54.315 56.287 0.065 0.000 0.834 282 K CB 1.507 34.038 32.500 0.052 0.000 1.181 282 K HN -0.036 nan 8.250 nan 0.000 0.435 283 P HA 0.039 nan 4.420 nan 0.000 0.270 283 P C -0.789 176.519 177.300 0.014 0.000 1.223 283 P CA -0.035 63.080 63.100 0.024 0.000 0.785 283 P CB 0.581 32.289 31.700 0.014 0.000 0.923 284 L N 0.681 121.903 121.223 -0.002 0.000 2.375 284 L HA 0.353 4.693 4.340 -0.000 0.000 0.268 284 L C 1.040 177.899 176.870 -0.019 0.000 1.058 284 L CA -0.843 53.976 54.840 -0.036 0.000 0.803 284 L CB 0.619 42.626 42.059 -0.087 0.000 1.212 284 L HN 0.325 nan 8.230 nan 0.000 0.451 285 E N 1.769 121.955 120.200 -0.023 0.000 2.289 285 E HA 0.290 4.640 4.350 -0.000 0.000 0.278 285 E C -1.071 175.547 176.600 0.030 0.000 1.032 285 E CA -0.416 55.985 56.400 0.001 0.000 0.854 285 E CB 1.594 31.296 29.700 0.004 0.000 1.046 285 E HN 0.170 nan 8.360 nan 0.000 0.409 286 L N 6.414 127.652 121.223 0.026 0.000 2.401 286 L HA 0.329 4.669 4.340 -0.000 0.000 0.263 286 L C -2.411 174.449 176.870 -0.017 0.000 1.004 286 L CA -1.764 53.099 54.840 0.038 0.000 0.881 286 L CB 1.190 43.263 42.059 0.023 0.000 1.219 286 L HN 0.317 nan 8.230 nan 0.000 0.441 287 P HA 0.248 nan 4.420 nan 0.000 0.281 287 P C 0.483 177.711 177.300 -0.119 0.000 1.286 287 P CA -0.272 62.803 63.100 -0.042 0.000 0.772 287 P CB 1.742 33.455 31.700 0.021 0.000 0.862 288 A N 3.855 126.577 122.820 -0.164 0.000 1.917 288 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 288 A C 1.924 179.409 177.584 -0.165 0.000 1.182 288 A CA 1.312 53.222 52.037 -0.212 0.000 0.633 288 A CB -1.554 17.279 19.000 -0.277 0.000 0.819 288 A HN 0.564 nan 8.150 nan 0.000 0.448 289 F N 0.575 120.448 119.950 -0.128 0.000 2.154 289 F HA -0.236 4.291 4.527 -0.000 0.000 0.301 289 F C 2.792 178.488 175.800 -0.174 0.000 1.087 289 F CA 1.072 58.999 58.000 -0.122 0.000 1.274 289 F CB -0.079 38.873 39.000 -0.081 0.000 1.009 289 F HN 0.195 nan 8.300 nan 0.000 0.485 290 S N 0.408 116.075 115.700 -0.055 0.000 2.400 290 S HA -0.171 4.299 4.470 -0.000 0.000 0.232 290 S C 1.887 176.242 174.600 -0.408 0.000 1.025 290 S CA 1.035 59.074 58.200 -0.269 0.000 0.993 290 S CB -0.282 62.601 63.200 -0.527 0.000 0.808 290 S HN 0.312 nan 8.310 nan 0.000 0.478 291 L N 0.226 121.210 121.223 -0.397 0.000 2.221 291 L HA 0.140 4.480 4.340 -0.000 0.000 0.202 291 L C 2.107 178.880 176.870 -0.163 0.000 1.074 291 L CA 0.628 55.276 54.840 -0.320 0.000 0.795 291 L CB -0.456 41.425 42.059 -0.296 0.000 0.960 291 L HN 0.263 nan 8.230 nan 0.000 0.458 292 I N 0.551 121.066 120.570 -0.091 0.000 2.142 292 I HA -0.295 3.875 4.170 -0.000 0.000 0.240 292 I C 2.904 179.021 176.117 -0.001 0.000 1.078 292 I CA 1.191 62.479 61.300 -0.020 0.000 1.343 292 I CB -0.619 37.421 38.000 0.066 0.000 1.046 292 I HN 0.195 nan 8.210 nan 0.000 0.405 293 A N 0.714 123.550 122.820 0.028 0.000 1.929 293 A HA -0.240 4.080 4.320 -0.000 0.000 0.221 293 A C 1.969 179.537 177.584 -0.027 0.000 1.211 293 A CA 2.422 54.452 52.037 -0.011 0.000 0.657 293 A CB -1.206 17.773 19.000 -0.035 0.000 0.827 293 A HN 0.561 nan 8.150 nan 0.000 0.462 294 G N -2.931 105.840 108.800 -0.049 0.000 4.683 294 G HA2 0.424 4.384 3.960 -0.000 0.000 0.273 294 G HA3 0.424 4.384 3.960 -0.000 0.000 0.273 294 G C 0.248 175.043 174.900 -0.174 0.000 1.065 294 G CA 0.318 45.390 45.100 -0.047 0.000 0.837 294 G HN 0.542 nan 8.290 nan 0.000 0.526 295 R N 0.144 120.517 120.500 -0.213 0.000 3.158 295 R HA -0.198 4.142 4.340 -0.000 0.000 0.244 295 R C -0.177 175.933 176.300 -0.316 0.000 0.900 295 R CA 0.831 56.741 56.100 -0.317 0.000 0.618 295 R CB -1.288 28.708 30.300 -0.507 0.000 1.061 295 R HN 0.433 nan 8.270 nan 0.000 0.471 296 K N 1.012 121.305 120.400 -0.179 0.000 2.087 296 K HA 0.477 4.797 4.320 -0.000 0.000 0.255 296 K C 0.348 176.910 176.600 -0.062 0.000 0.988 296 K CA -0.633 55.600 56.287 -0.091 0.000 0.915 296 K CB 1.036 33.522 32.500 -0.024 0.000 1.043 296 K HN 0.179 nan 8.250 nan 0.000 0.457 297 I N 1.243 121.814 120.570 0.003 0.000 2.603 297 I HA 0.307 4.477 4.170 -0.000 0.000 0.300 297 I C -0.851 175.301 176.117 0.058 0.000 1.017 297 I CA -1.183 60.121 61.300 0.007 0.000 1.098 297 I CB 2.123 40.115 38.000 -0.013 0.000 1.279 297 I HN 0.162 nan 8.210 nan 0.000 0.437 298 V N 4.568 124.507 119.914 0.042 0.000 2.419 298 V HA 0.655 4.775 4.120 -0.000 0.000 0.287 298 V C -0.078 176.005 176.094 -0.020 0.000 1.017 298 V CA -0.437 61.897 62.300 0.056 0.000 0.844 298 V CB 1.246 33.154 31.823 0.141 0.000 1.011 298 V HN 0.829 nan 8.190 nan 0.000 0.429 299 A N 3.440 126.194 122.820 -0.110 0.000 2.354 299 A HA 1.008 5.328 4.320 -0.000 0.000 0.321 299 A C 0.204 177.757 177.584 -0.052 0.000 1.125 299 A CA -0.214 51.767 52.037 -0.093 0.000 0.799 299 A CB 1.822 20.665 19.000 -0.262 0.000 1.293 299 A HN 1.020 nan 8.150 nan 0.000 0.452 300 G N -0.657 108.165 108.800 0.036 0.000 2.454 300 G HA2 0.574 4.534 3.960 -0.000 0.000 0.329 300 G HA3 0.574 4.534 3.960 -0.000 0.000 0.329 300 G C -0.779 174.194 174.900 0.123 0.000 1.177 300 G CA -0.296 44.834 45.100 0.050 0.000 0.951 300 G HN 1.096 nan 8.290 nan 0.000 0.485 301 S N -1.060 114.716 115.700 0.127 0.000 2.592 301 S HA 0.665 5.135 4.470 -0.000 0.000 0.275 301 S C -0.306 174.377 174.600 0.138 0.000 1.169 301 S CA -0.226 58.087 58.200 0.188 0.000 0.958 301 S CB 1.312 64.663 63.200 0.252 0.000 1.095 301 S HN 1.313 nan 8.310 nan 0.000 0.471 302 G N 4.035 112.929 108.800 0.158 0.000 2.574 302 G HA2 0.613 4.573 3.960 -0.000 0.000 0.306 302 G HA3 0.613 4.573 3.960 -0.000 0.000 0.306 302 G C 0.395 175.234 174.900 -0.102 0.000 1.334 302 G CA -0.300 44.811 45.100 0.018 0.000 0.954 302 G HN 1.482 nan 8.290 nan 0.000 0.500 303 I N 0.384 120.910 120.570 -0.074 0.000 4.907 303 I HA -0.230 3.940 4.170 -0.000 0.000 0.038 303 I C 0.533 176.572 176.117 -0.130 0.000 0.636 303 I CA 1.066 62.305 61.300 -0.101 0.000 0.213 303 I CB -0.888 37.031 38.000 -0.136 0.000 0.326 303 I HN 1.130 nan 8.210 nan 0.000 0.156 304 G N -0.869 107.836 108.800 -0.158 0.000 2.663 304 G HA2 0.655 4.615 3.960 -0.000 0.000 0.299 304 G HA3 0.655 4.615 3.960 -0.000 0.000 0.299 304 G C -0.535 174.268 174.900 -0.161 0.000 1.372 304 G CA -0.355 44.653 45.100 -0.154 0.000 0.781 304 G HN 1.343 nan 8.290 nan 0.000 0.491 305 G N -0.912 107.820 108.800 -0.114 0.000 2.562 305 G HA2 0.437 4.397 3.960 -0.000 0.000 0.275 305 G HA3 0.437 4.397 3.960 -0.000 0.000 0.275 305 G C 1.120 175.985 174.900 -0.059 0.000 1.196 305 G CA -0.475 44.575 45.100 -0.083 0.000 0.908 305 G HN 0.354 nan 8.290 nan 0.000 0.524 306 M N 0.261 119.820 119.600 -0.068 0.000 2.065 306 M HA -0.084 4.396 4.480 -0.000 0.000 0.259 306 M C 2.337 178.595 176.300 -0.070 0.000 1.069 306 M CA 1.469 56.715 55.300 -0.089 0.000 1.110 306 M CB -1.117 31.364 32.600 -0.198 0.000 1.328 306 M HN 0.777 nan 8.290 nan 0.000 0.405 307 K N 0.265 120.628 120.400 -0.061 0.000 2.020 307 K HA -0.238 4.082 4.320 -0.000 0.000 0.212 307 K C 1.978 178.567 176.600 -0.019 0.000 1.050 307 K CA 2.046 58.310 56.287 -0.037 0.000 0.929 307 K CB -0.238 32.248 32.500 -0.023 0.000 0.714 307 K HN 0.374 nan 8.250 nan 0.000 0.443 308 E N -0.616 119.580 120.200 -0.006 0.000 2.204 308 E HA -0.134 4.216 4.350 -0.000 0.000 0.195 308 E C 1.414 177.986 176.600 -0.045 0.000 0.990 308 E CA 1.435 57.849 56.400 0.023 0.000 0.821 308 E CB 0.141 29.879 29.700 0.063 0.000 0.750 308 E HN 0.373 nan 8.360 nan 0.000 0.477 309 T N 0.382 114.899 114.554 -0.062 0.000 2.777 309 T HA -0.178 4.172 4.350 -0.000 0.000 0.266 309 T C 1.743 176.378 174.700 -0.108 0.000 1.040 309 T CA 1.337 63.380 62.100 -0.094 0.000 1.141 309 T CB -0.189 68.646 68.868 -0.055 0.000 0.868 309 T HN 0.130 nan 8.240 nan 0.000 0.444 310 Q N 1.343 121.099 119.800 -0.074 0.000 2.084 310 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 310 Q C 2.040 178.000 176.000 -0.067 0.000 0.978 310 Q CA 1.662 57.425 55.803 -0.068 0.000 0.844 310 Q CB -0.192 28.519 28.738 -0.044 0.000 0.898 310 Q HN 0.609 nan 8.270 nan 0.000 0.426 311 E N -0.424 119.746 120.200 -0.050 0.000 2.072 311 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 311 E C 1.880 178.427 176.600 -0.087 0.000 0.985 311 E CA 1.113 57.510 56.400 -0.005 0.000 0.801 311 E CB -0.284 29.455 29.700 0.066 0.000 0.750 311 E HN 0.406 nan 8.360 nan 0.000 0.452 312 M N 1.190 120.577 119.600 -0.355 0.000 2.082 312 M HA -0.203 4.277 4.480 -0.000 0.000 0.258 312 M C 2.226 178.414 176.300 -0.187 0.000 1.069 312 M CA 1.616 56.467 55.300 -0.747 0.000 1.102 312 M CB -0.391 31.681 32.600 -0.880 0.000 1.336 312 M HN 0.187 nan 8.290 nan 0.000 0.404 313 I N 0.211 120.697 120.570 -0.141 0.000 2.439 313 I HA -0.274 3.896 4.170 -0.000 0.000 0.251 313 I C 1.373 177.445 176.117 -0.074 0.000 1.139 313 I CA 1.287 62.518 61.300 -0.116 0.000 1.438 313 I CB -0.320 37.528 38.000 -0.253 0.000 1.085 313 I HN 0.259 nan 8.210 nan 0.000 0.427 314 D N 0.254 120.634 120.400 -0.033 0.000 2.178 314 D HA -0.201 4.439 4.640 -0.000 0.000 0.202 314 D C 1.814 178.156 176.300 0.069 0.000 0.974 314 D CA 1.096 55.095 54.000 -0.002 0.000 0.841 314 D CB -0.183 40.629 40.800 0.019 0.000 0.953 314 D HN 0.360 nan 8.370 nan 0.000 0.478 315 F N 1.559 121.528 119.950 0.032 0.000 2.113 315 F HA -0.071 4.456 4.527 -0.000 0.000 0.297 315 F C 2.204 178.111 175.800 0.179 0.000 1.103 315 F CA 1.412 59.520 58.000 0.181 0.000 1.248 315 F CB -0.123 39.035 39.000 0.264 0.000 0.999 315 F HN -0.072 nan 8.300 nan 0.000 0.475 316 A N 0.672 123.643 122.820 0.252 0.000 1.883 316 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 316 A C 2.420 179.944 177.584 -0.101 0.000 1.186 316 A CA 2.002 54.048 52.037 0.014 0.000 0.624 316 A CB -1.645 17.344 19.000 -0.018 0.000 0.822 316 A HN 0.530 nan 8.150 nan 0.000 0.444 317 A N -0.150 122.612 122.820 -0.096 0.000 1.865 317 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 317 A C 2.162 179.646 177.584 -0.167 0.000 1.191 317 A CA 2.204 54.170 52.037 -0.118 0.000 0.623 317 A CB -0.538 18.400 19.000 -0.104 0.000 0.826 317 A HN 0.571 nan 8.150 nan 0.000 0.444 318 K N -1.420 118.840 120.400 -0.233 0.000 2.209 318 K HA -0.162 4.158 4.320 -0.000 0.000 0.204 318 K C 0.956 177.219 176.600 -0.562 0.000 1.048 318 K CA 1.352 57.411 56.287 -0.381 0.000 0.940 318 K CB -0.185 32.038 32.500 -0.461 0.000 0.729 318 K HN 0.685 nan 8.250 nan 0.000 0.451 319 H N 0.533 119.379 119.070 -0.373 0.000 2.520 319 H HA 0.149 4.705 4.556 -0.000 0.000 0.284 319 H C -0.608 174.575 175.328 -0.242 0.000 1.037 319 H CA 0.021 55.854 56.048 -0.359 0.000 1.168 319 H CB -0.102 29.327 29.762 -0.555 0.000 1.497 319 H HN 0.321 nan 8.280 nan 0.000 0.547 320 N N 1.259 119.881 118.700 -0.129 0.000 2.641 320 N HA -0.174 4.566 4.740 -0.000 0.000 0.267 320 N C -0.962 174.487 175.510 -0.103 0.000 1.087 320 N CA 0.100 53.093 53.050 -0.096 0.000 0.731 320 N CB -0.946 37.497 38.487 -0.073 0.000 0.886 320 N HN 0.342 nan 8.380 nan 0.000 0.547 321 I N 0.775 121.261 120.570 -0.141 0.000 2.466 321 I HA 0.427 4.597 4.170 -0.000 0.000 0.289 321 I C 0.370 176.393 176.117 -0.156 0.000 1.026 321 I CA -0.481 60.695 61.300 -0.207 0.000 1.078 321 I CB 1.938 39.693 38.000 -0.409 0.000 1.249 321 I HN 0.210 nan 8.210 nan 0.000 0.429 322 T N 2.150 116.641 114.554 -0.105 0.000 2.816 322 T HA 0.802 5.152 4.350 -0.000 0.000 0.299 322 T C -0.547 174.154 174.700 0.003 0.000 1.230 322 T CA -0.862 61.218 62.100 -0.034 0.000 1.007 322 T CB 1.798 70.673 68.868 0.012 0.000 1.289 322 T HN 0.567 nan 8.240 nan 0.000 0.508 323 A N 0.704 123.569 122.820 0.076 0.000 2.322 323 A HA 0.603 4.923 4.320 -0.000 0.000 0.269 323 A C -0.404 177.352 177.584 0.288 0.000 1.094 323 A CA -0.585 51.590 52.037 0.231 0.000 0.807 323 A CB -0.122 19.026 19.000 0.247 0.000 1.047 323 A HN 0.814 nan 8.150 nan 0.000 0.487 324 D N 1.435 122.104 120.400 0.448 0.000 2.339 324 D HA 0.436 5.076 4.640 -0.000 0.000 0.241 324 D C 0.248 176.642 176.300 0.156 0.000 1.183 324 D CA 0.410 54.561 54.000 0.253 0.000 0.859 324 D CB 0.585 41.587 40.800 0.336 0.000 1.067 324 D HN 0.535 nan 8.370 nan 0.000 0.484 325 I N -1.619 119.008 120.570 0.096 0.000 3.133 325 I HA 0.648 4.818 4.170 -0.000 0.000 0.311 325 I C -0.456 175.667 176.117 0.010 0.000 1.072 325 I CA -1.007 60.320 61.300 0.045 0.000 1.015 325 I CB 2.403 40.432 38.000 0.049 0.000 1.233 325 I HN 0.035 nan 8.210 nan 0.000 0.473 326 E N 2.326 122.538 120.200 0.020 0.000 2.316 326 E HA 0.428 4.778 4.350 -0.000 0.000 0.254 326 E C -1.812 174.862 176.600 0.123 0.000 0.902 326 E CA -0.676 55.758 56.400 0.057 0.000 0.801 326 E CB 1.975 31.718 29.700 0.072 0.000 1.270 326 E HN 0.579 nan 8.360 nan 0.000 0.414 327 V N 6.409 126.353 119.914 0.050 0.000 2.555 327 V HA 0.279 4.399 4.120 -0.000 0.000 0.286 327 V C 0.576 176.668 176.094 -0.003 0.000 1.044 327 V CA -0.056 62.267 62.300 0.038 0.000 1.026 327 V CB 0.288 32.121 31.823 0.016 0.000 0.981 327 V HN 0.603 nan 8.190 nan 0.000 0.480 328 I N 1.374 121.935 120.570 -0.015 0.000 2.892 328 I HA 0.720 4.890 4.170 -0.000 0.000 0.306 328 I C 0.051 176.100 176.117 -0.114 0.000 1.078 328 I CA -0.572 60.653 61.300 -0.125 0.000 1.032 328 I CB 2.342 40.279 38.000 -0.106 0.000 1.229 328 I HN 0.415 nan 8.210 nan 0.000 0.435 329 S N 1.976 117.589 115.700 -0.144 0.000 2.614 329 S HA 0.170 4.640 4.470 -0.000 0.000 0.265 329 S C 1.163 175.642 174.600 -0.202 0.000 1.303 329 S CA -0.316 57.806 58.200 -0.130 0.000 1.000 329 S CB 1.339 64.481 63.200 -0.098 0.000 0.935 329 S HN 0.804 nan 8.310 nan 0.000 0.551 330 T N 2.106 116.478 114.554 -0.304 0.000 2.746 330 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 330 T C 1.445 175.669 174.700 -0.793 0.000 1.039 330 T CA 1.560 63.295 62.100 -0.607 0.000 1.142 330 T CB -0.512 67.935 68.868 -0.701 0.000 0.866 330 T HN 0.831 nan 8.240 nan 0.000 0.444 331 D N 0.077 120.205 120.400 -0.453 0.000 2.392 331 D HA -0.126 4.514 4.640 -0.000 0.000 0.228 331 D C 1.178 177.451 176.300 -0.045 0.000 1.003 331 D CA 0.371 54.252 54.000 -0.198 0.000 0.917 331 D CB -0.472 40.382 40.800 0.090 0.000 0.890 331 D HN 0.491 nan 8.370 nan 0.000 0.532 332 Y N 0.631 120.774 120.300 -0.261 0.000 2.458 332 Y HA 0.283 4.833 4.550 -0.000 0.000 0.256 332 Y C 1.918 177.663 175.900 -0.260 0.000 1.159 332 Y CA -0.338 57.637 58.100 -0.207 0.000 1.261 332 Y CB 0.021 38.353 38.460 -0.214 0.000 1.119 332 Y HN -0.161 nan 8.280 nan 0.000 0.524 333 L N 0.118 121.172 121.223 -0.282 0.000 1.997 333 L HA -0.356 3.984 4.340 -0.000 0.000 0.216 333 L C 1.941 178.653 176.870 -0.263 0.000 1.074 333 L CA 1.873 56.540 54.840 -0.288 0.000 0.763 333 L CB -0.530 41.383 42.059 -0.243 0.000 0.890 333 L HN 0.326 nan 8.230 nan 0.000 0.434 334 N N -0.967 117.626 118.700 -0.177 0.000 2.289 334 N HA -0.130 4.610 4.740 -0.000 0.000 0.184 334 N C 1.722 177.075 175.510 -0.262 0.000 1.016 334 N CA 1.763 54.719 53.050 -0.156 0.000 0.872 334 N CB -0.223 38.230 38.487 -0.056 0.000 0.973 334 N HN 0.388 nan 8.380 nan 0.000 0.433 335 T N 0.677 114.942 114.554 -0.482 0.000 2.896 335 T HA 0.093 4.443 4.350 -0.000 0.000 0.263 335 T C 2.030 176.296 174.700 -0.724 0.000 1.050 335 T CA 0.892 62.609 62.100 -0.639 0.000 1.140 335 T CB -0.054 68.208 68.868 -1.011 0.000 0.877 335 T HN 0.279 nan 8.240 nan 0.000 0.457 336 A N 1.750 124.012 122.820 -0.929 0.000 1.930 336 A HA 0.004 4.324 4.320 -0.000 0.000 0.217 336 A C 2.251 179.577 177.584 -0.430 0.000 1.175 336 A CA 1.091 52.584 52.037 -0.907 0.000 0.627 336 A CB -0.503 17.870 19.000 -1.044 0.000 0.815 336 A HN 0.269 nan 8.150 nan 0.000 0.443 337 M N -0.570 118.854 119.600 -0.293 0.000 2.159 337 M HA -0.112 4.368 4.480 -0.000 0.000 0.263 337 M C 1.969 178.206 176.300 -0.105 0.000 1.063 337 M CA 1.571 56.785 55.300 -0.144 0.000 1.110 337 M CB -1.193 31.336 32.600 -0.119 0.000 1.374 337 M HN 0.666 nan 8.290 nan 0.000 0.411 338 E N 0.006 120.131 120.200 -0.124 0.000 2.107 338 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 338 E C 2.114 178.702 176.600 -0.019 0.000 0.982 338 E CA 0.722 57.078 56.400 -0.072 0.000 0.809 338 E CB 0.224 29.875 29.700 -0.083 0.000 0.756 338 E HN 0.427 nan 8.360 nan 0.000 0.459 339 R N 0.035 120.536 120.500 0.002 0.000 2.090 339 R HA -0.097 4.243 4.340 -0.000 0.000 0.228 339 R C 2.462 178.885 176.300 0.204 0.000 1.110 339 R CA 0.717 56.896 56.100 0.132 0.000 0.973 339 R CB -0.221 30.227 30.300 0.248 0.000 0.869 339 R HN 0.174 nan 8.270 nan 0.000 0.440 340 L N 0.800 122.177 121.223 0.257 0.000 2.017 340 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 340 L C 2.189 179.109 176.870 0.084 0.000 1.073 340 L CA 1.907 56.870 54.840 0.205 0.000 0.745 340 L CB -0.594 41.572 42.059 0.179 0.000 0.894 340 L HN 0.107 nan 8.230 nan 0.000 0.432 341 A N -1.005 121.820 122.820 0.008 0.000 2.070 341 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 341 A C 1.997 179.616 177.584 0.058 0.000 1.159 341 A CA 1.644 53.681 52.037 -0.000 0.000 0.656 341 A CB -0.500 18.474 19.000 -0.043 0.000 0.800 341 A HN 0.550 nan 8.150 nan 0.000 0.453 342 K N -0.790 119.646 120.400 0.060 0.000 2.437 342 K HA 0.158 4.478 4.320 -0.000 0.000 0.205 342 K C 0.102 176.740 176.600 0.063 0.000 1.026 342 K CA 0.130 56.452 56.287 0.058 0.000 1.153 342 K CB -0.215 32.313 32.500 0.046 0.000 0.863 342 K HN 0.598 nan 8.250 nan 0.000 0.502 343 N N 1.917 120.663 118.700 0.078 0.000 2.727 343 N HA -0.200 4.540 4.740 -0.000 0.000 0.249 343 N C -0.675 174.849 175.510 0.023 0.000 1.048 343 N CA 0.193 53.279 53.050 0.060 0.000 0.714 343 N CB -0.398 38.125 38.487 0.060 0.000 0.959 343 N HN 0.178 nan 8.380 nan 0.000 0.544 344 D N 0.618 121.038 120.400 0.033 0.000 2.755 344 D HA 0.240 4.880 4.640 -0.000 0.000 0.257 344 D C -0.952 175.325 176.300 -0.038 0.000 1.291 344 D CA -0.088 53.923 54.000 0.018 0.000 0.836 344 D CB 0.729 41.574 40.800 0.074 0.000 1.059 344 D HN 0.138 nan 8.370 nan 0.000 0.486 345 V N 0.948 120.735 119.914 -0.212 0.000 2.483 345 V HA 0.444 4.564 4.120 -0.000 0.000 0.297 345 V C -0.535 175.235 176.094 -0.540 0.000 1.027 345 V CA -0.848 61.134 62.300 -0.529 0.000 0.855 345 V CB 1.615 32.764 31.823 -1.125 0.000 0.995 345 V HN -0.071 nan 8.190 nan 0.000 0.424 346 R N 6.175 126.342 120.500 -0.554 0.000 3.688 346 R HA 0.243 4.583 4.340 -0.000 0.000 0.194 346 R C -0.143 175.586 176.300 -0.953 0.000 1.677 346 R CA 0.483 56.050 56.100 -0.887 0.000 1.351 346 R CB -1.363 28.581 30.300 -0.592 0.000 1.338 346 R HN 0.934 nan 8.270 nan 0.000 0.731 347 Y N -2.074 118.065 120.300 -0.269 0.000 2.714 347 Y HA -0.298 4.252 4.550 -0.000 0.000 0.476 347 Y C 0.469 176.232 175.900 -0.228 0.000 1.310 347 Y CA 0.616 58.496 58.100 -0.366 0.000 2.504 347 Y CB -0.960 36.992 38.460 -0.846 0.000 1.041 347 Y HN 0.324 nan 8.280 nan 0.000 0.540 348 R N 0.091 120.522 120.500 -0.116 0.000 2.585 348 R HA 0.372 4.712 4.340 -0.000 0.000 0.288 348 R C -1.567 174.707 176.300 -0.043 0.000 1.194 348 R CA -0.457 55.626 56.100 -0.028 0.000 1.006 348 R CB 0.624 31.015 30.300 0.153 0.000 1.229 348 R HN -0.015 nan 8.270 nan 0.000 0.412 349 F N 1.940 121.933 119.950 0.072 0.000 2.484 349 F HA 0.262 4.789 4.527 -0.000 0.000 0.360 349 F C 0.829 176.651 175.800 0.037 0.000 1.101 349 F CA -0.142 57.885 58.000 0.044 0.000 1.251 349 F CB 0.923 39.948 39.000 0.041 0.000 1.132 349 F HN -0.002 nan 8.300 nan 0.000 0.570 350 V N 5.630 125.681 119.914 0.227 0.000 2.524 350 V HA 0.316 4.436 4.120 -0.000 0.000 0.297 350 V C -0.029 176.113 176.094 0.080 0.000 1.035 350 V CA -0.919 61.456 62.300 0.123 0.000 0.867 350 V CB 1.656 33.520 31.823 0.068 0.000 1.004 350 V HN 0.472 nan 8.190 nan 0.000 0.426 351 I N 3.618 124.190 120.570 0.003 0.000 2.556 351 I HA 0.144 4.314 4.170 -0.000 0.000 0.284 351 I C 0.391 176.555 176.117 0.078 0.000 1.114 351 I CA 0.185 61.440 61.300 -0.076 0.000 1.418 351 I CB 0.501 38.325 38.000 -0.294 0.000 1.394 351 I HN 0.567 nan 8.210 nan 0.000 0.552 352 D N 6.850 127.285 120.400 0.059 0.000 2.522 352 D HA 0.139 4.779 4.640 -0.000 0.000 0.218 352 D C 0.824 177.070 176.300 -0.089 0.000 1.149 352 D CA -0.185 53.875 54.000 0.099 0.000 0.981 352 D CB 0.835 41.703 40.800 0.114 0.000 1.041 352 D HN 0.282 nan 8.370 nan 0.000 0.518 353 V N 2.978 122.809 119.914 -0.137 0.000 2.453 353 V HA -0.055 4.065 4.120 -0.000 0.000 0.247 353 V C 2.500 178.516 176.094 -0.131 0.000 1.048 353 V CA 1.851 64.069 62.300 -0.136 0.000 1.049 353 V CB -0.498 31.267 31.823 -0.097 0.000 0.672 353 V HN 0.623 nan 8.190 nan 0.000 0.457 354 G N -0.188 108.479 108.800 -0.221 0.000 2.470 354 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.220 354 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.220 354 G C 1.234 176.068 174.900 -0.111 0.000 1.121 354 G CA 1.073 46.068 45.100 -0.175 0.000 0.766 354 G HN 0.641 nan 8.290 nan 0.000 0.553 355 N N -1.452 117.185 118.700 -0.106 0.000 2.181 355 N HA 0.075 4.815 4.740 -0.000 0.000 0.207 355 N C 1.530 177.020 175.510 -0.034 0.000 1.182 355 N CA 0.760 53.778 53.050 -0.054 0.000 0.893 355 N CB 0.724 39.187 38.487 -0.041 0.000 1.032 355 N HN 0.330 nan 8.380 nan 0.000 0.513 356 T N -2.526 112.000 114.554 -0.046 0.000 3.041 356 T HA 0.149 4.499 4.350 -0.000 0.000 0.276 356 T C 1.268 175.954 174.700 -0.023 0.000 0.948 356 T CA -0.278 61.800 62.100 -0.038 0.000 0.885 356 T CB 0.066 68.891 68.868 -0.072 0.000 1.175 356 T HN -0.065 nan 8.240 nan 0.000 0.529 357 L N 2.921 124.137 121.223 -0.012 0.000 1.961 357 L HA 0.410 4.750 4.340 -0.000 0.000 0.209 357 L C 2.885 179.913 176.870 0.263 0.000 1.075 357 L CA 2.396 57.275 54.840 0.065 0.000 0.749 357 L CB -1.290 40.809 42.059 0.067 0.000 0.890 357 L HN 0.298 nan 8.230 nan 0.000 0.433 358 A N -0.288 122.671 122.820 0.232 0.000 2.023 358 A HA -0.307 4.013 4.320 -0.000 0.000 0.223 358 A C 2.284 179.954 177.584 0.142 0.000 1.180 358 A CA 2.277 54.430 52.037 0.194 0.000 0.659 358 A CB -1.420 17.635 19.000 0.091 0.000 0.817 358 A HN 0.699 nan 8.150 nan 0.000 0.466 359 A N -1.035 121.862 122.820 0.128 0.000 2.206 359 A HA 0.135 4.455 4.320 -0.000 0.000 0.211 359 A C 2.060 179.741 177.584 0.161 0.000 1.158 359 A CA 1.862 53.961 52.037 0.102 0.000 0.761 359 A CB -0.814 18.227 19.000 0.067 0.000 0.801 359 A HN 0.874 nan 8.150 nan 0.000 0.473 360 T N -3.357 111.369 114.554 0.287 0.000 3.040 360 T HA 0.182 4.532 4.350 -0.000 0.000 0.250 360 T C 0.687 175.646 174.700 0.432 0.000 1.058 360 T CA -0.009 62.347 62.100 0.427 0.000 0.988 360 T CB -0.280 69.012 68.868 0.707 0.000 0.993 360 T HN 0.300 nan 8.240 nan 0.000 0.519 361 K N 3.980 124.544 120.400 0.272 0.000 2.378 361 K HA 0.246 4.566 4.320 -0.000 0.000 0.288 361 K C -1.516 175.036 176.600 -0.079 0.000 1.057 361 K CA -1.614 54.593 56.287 -0.133 0.000 0.971 361 K CB 0.377 32.436 32.500 -0.735 0.000 0.975 361 K HN 0.278 nan 8.250 nan 0.000 0.475 362 P HA 0.000 nan 4.420 nan 0.000 0.216 362 P CA 0.000 63.083 63.100 -0.028 0.000 0.800 362 P CB 0.000 31.689 31.700 -0.019 0.000 0.726