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 3gl5_1_A DATA FIRST_RESID 0 DATA SEQUENCE HXRVEIWSDI ACPWCYVGKA RFEKALAAFP HRDGVEVVHR SFELDPGRAK DATA SEQUENCE DDVQPVLTXL TAKYGXSQEQ AQAGEDNLGA QAAAEGLAYR TRDRDHGSTF DATA SEQUENCE DLHRLLHLAK ERGRHEALLD AFYRGNFADE RSVFNDDERL VELAVGAGLD DATA SEQUENCE AEEVRAVLAD PAAYADEVRA DEREAAQLGA TGVPFFVLDR AYGVSGAQPA DATA SEQUENCE EVFTQALTQA WGERTPLKLI DXXXAEAcGP DGcAVPG 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.332 175.328 0.006 0.000 0.993 0 H CA 0.000 56.125 56.048 0.129 0.000 1.023 0 H CB 0.000 29.918 29.762 0.260 0.000 1.292 3 V N 3.727 123.665 119.914 0.040 0.000 2.350 3 V HA 0.342 4.462 4.120 -0.001 0.000 0.285 3 V C -0.440 175.574 176.094 -0.134 0.000 1.014 3 V CA -0.606 61.689 62.300 -0.008 0.000 0.831 3 V CB 1.497 33.335 31.823 0.026 0.000 1.000 3 V HN 0.694 nan 8.190 nan 0.000 0.433 4 E N 5.390 125.521 120.200 -0.116 0.000 2.216 4 E HA 0.605 4.955 4.350 -0.001 0.000 0.279 4 E C -0.916 175.517 176.600 -0.279 0.000 0.997 4 E CA -0.431 55.816 56.400 -0.255 0.000 0.817 4 E CB 2.182 31.746 29.700 -0.227 0.000 1.096 4 E HN 0.552 nan 8.360 nan 0.000 0.393 5 I N 2.731 123.036 120.570 -0.441 0.000 2.448 5 I HA 0.236 4.406 4.170 -0.001 0.000 0.281 5 I C -0.454 175.515 176.117 -0.246 0.000 1.027 5 I CA -0.737 60.309 61.300 -0.424 0.000 1.111 5 I CB 0.886 38.602 38.000 -0.474 0.000 1.236 5 I HN 0.386 nan 8.210 nan 0.000 0.452 6 W N 4.892 126.113 121.300 -0.131 0.000 2.287 6 W HA 0.454 5.114 4.660 -0.000 0.000 0.313 6 W C 0.174 176.705 176.519 0.020 0.000 1.267 6 W CA 0.019 57.400 57.345 0.060 0.000 1.201 6 W CB 1.826 31.395 29.460 0.181 0.000 1.196 6 W HN 0.429 nan 8.180 nan 0.000 0.536 7 S N 1.471 117.377 115.700 0.343 0.000 2.588 7 S HA 0.183 4.653 4.470 -0.001 0.000 0.269 7 S C -1.486 173.421 174.600 0.511 0.000 1.157 7 S CA -0.721 57.688 58.200 0.349 0.000 0.824 7 S CB 2.649 66.052 63.200 0.338 0.000 1.126 7 S HN 0.382 nan 8.310 nan 0.000 0.464 8 D N 0.575 121.297 120.400 0.536 0.000 2.340 8 D HA 0.462 5.101 4.640 -0.001 0.000 0.240 8 D C 1.061 177.668 176.300 0.511 0.000 1.001 8 D CA -0.675 53.689 54.000 0.607 0.000 0.888 8 D CB 1.032 42.178 40.800 0.577 0.000 1.310 8 D HN 0.283 nan 8.370 nan 0.000 0.474 9 I N 1.241 121.994 120.570 0.304 0.000 2.361 9 I HA -0.115 4.054 4.170 -0.001 0.000 0.251 9 I C 1.584 177.927 176.117 0.377 0.000 1.133 9 I CA 0.812 62.241 61.300 0.216 0.000 1.413 9 I CB -1.359 36.555 38.000 -0.143 0.000 1.073 9 I HN 0.363 nan 8.210 nan 0.000 0.424 10 A N 0.179 123.207 122.820 0.346 0.000 3.019 10 A HA 0.189 4.508 4.320 -0.001 0.000 0.262 10 A C 0.380 178.270 177.584 0.509 0.000 1.509 10 A CA -0.140 52.100 52.037 0.337 0.000 1.159 10 A CB -0.908 18.131 19.000 0.065 0.000 1.042 10 A HN 0.491 nan 8.150 nan 0.000 0.641 11 C N 0.442 120.145 119.300 0.671 0.000 2.660 11 C HA 0.579 5.039 4.460 -0.001 0.000 0.336 11 C C -1.980 173.283 174.990 0.456 0.000 1.058 11 C CA -1.646 57.699 59.018 0.545 0.000 1.368 11 C CB 0.815 28.840 27.740 0.475 0.000 1.884 11 C HN 0.417 nan 8.230 nan 0.000 0.454 12 P HA -0.057 nan 4.420 nan 0.000 0.216 12 P C 1.066 178.177 177.300 -0.315 0.000 1.150 12 P CA 1.666 64.609 63.100 -0.261 0.000 0.837 12 P CB 0.056 31.631 31.700 -0.207 0.000 0.786 13 W N -1.186 120.150 121.300 0.060 0.000 2.465 13 W HA -0.098 4.561 4.660 -0.001 0.000 0.268 13 W C 2.299 178.874 176.519 0.093 0.000 1.242 13 W CA 0.070 57.448 57.345 0.055 0.000 1.248 13 W CB -1.189 28.323 29.460 0.086 0.000 1.118 13 W HN -0.015 nan 8.180 nan 0.000 0.587 14 C N -1.556 117.932 119.300 0.313 0.000 2.453 14 C HA -0.234 4.225 4.460 -0.001 0.000 0.277 14 C C 2.489 177.508 174.990 0.047 0.000 1.262 14 C CA 0.774 59.949 59.018 0.263 0.000 1.718 14 C CB -1.515 26.455 27.740 0.383 0.000 2.031 14 C HN 0.446 nan 8.230 nan 0.000 0.480 15 Y N 1.927 121.983 120.300 -0.407 0.000 2.145 15 Y HA -0.172 4.378 4.550 -0.001 0.000 0.286 15 Y C 2.353 178.040 175.900 -0.355 0.000 1.145 15 Y CA 1.729 59.363 58.100 -0.777 0.000 1.148 15 Y CB -0.727 37.196 38.460 -0.895 0.000 0.981 15 Y HN 0.150 nan 8.280 nan 0.000 0.507 16 V N -0.172 119.573 119.914 -0.282 0.000 2.307 16 V HA -0.207 3.913 4.120 -0.001 0.000 0.245 16 V C 2.643 178.758 176.094 0.035 0.000 1.045 16 V CA 1.889 64.059 62.300 -0.216 0.000 1.024 16 V CB -1.601 30.120 31.823 -0.170 0.000 0.651 16 V HN 0.568 nan 8.190 nan 0.000 0.449 17 G N -0.313 108.623 108.800 0.227 0.000 2.448 17 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.219 17 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.219 17 G C 1.611 176.722 174.900 0.353 0.000 1.127 17 G CA 1.026 46.367 45.100 0.401 0.000 0.766 17 G HN 0.526 nan 8.290 nan 0.000 0.552 18 K N 0.547 121.082 120.400 0.225 0.000 2.057 18 K HA 0.082 4.401 4.320 -0.001 0.000 0.207 18 K C 2.742 179.438 176.600 0.161 0.000 1.049 18 K CA 1.319 57.741 56.287 0.225 0.000 0.931 18 K CB -0.314 32.280 32.500 0.157 0.000 0.714 18 K HN 0.176 nan 8.250 nan 0.000 0.440 19 A N 1.141 123.981 122.820 0.035 0.000 1.930 19 A HA -0.113 4.207 4.320 -0.001 0.000 0.217 19 A C 2.102 179.694 177.584 0.013 0.000 1.175 19 A CA 1.304 53.334 52.037 -0.011 0.000 0.627 19 A CB -0.431 18.500 19.000 -0.114 0.000 0.815 19 A HN 0.313 nan 8.150 nan 0.000 0.443 20 R N -1.948 118.592 120.500 0.068 0.000 2.081 20 R HA -0.112 4.228 4.340 -0.001 0.000 0.235 20 R C 1.985 178.295 176.300 0.017 0.000 1.131 20 R CA 1.633 57.804 56.100 0.117 0.000 0.960 20 R CB -0.450 30.021 30.300 0.286 0.000 0.856 20 R HN 0.608 nan 8.270 nan 0.000 0.436 21 F N 1.950 121.685 119.950 -0.358 0.000 2.134 21 F HA -0.164 4.362 4.527 -0.000 0.000 0.299 21 F C 1.829 177.452 175.800 -0.295 0.000 1.097 21 F CA 1.605 59.164 58.000 -0.735 0.000 1.264 21 F CB -0.047 38.470 39.000 -0.805 0.000 1.001 21 F HN -0.028 nan 8.300 nan 0.000 0.479 22 E N 0.229 120.311 120.200 -0.195 0.000 2.072 22 E HA -0.246 4.104 4.350 -0.001 0.000 0.191 22 E C 2.199 178.655 176.600 -0.240 0.000 0.985 22 E CA 1.271 57.544 56.400 -0.211 0.000 0.801 22 E CB -0.247 29.457 29.700 0.006 0.000 0.750 22 E HN 0.412 nan 8.360 nan 0.000 0.452 23 K N 0.970 121.275 120.400 -0.157 0.000 2.063 23 K HA -0.171 4.148 4.320 -0.001 0.000 0.208 23 K C 2.111 178.616 176.600 -0.158 0.000 1.048 23 K CA 1.383 57.600 56.287 -0.118 0.000 0.928 23 K CB -0.139 32.325 32.500 -0.060 0.000 0.713 23 K HN 0.084 nan 8.250 nan 0.000 0.442 24 A N 1.324 124.012 122.820 -0.219 0.000 1.933 24 A HA -0.124 4.196 4.320 -0.001 0.000 0.218 24 A C 2.055 179.465 177.584 -0.289 0.000 1.175 24 A CA 1.290 53.201 52.037 -0.210 0.000 0.628 24 A CB -0.554 18.346 19.000 -0.168 0.000 0.814 24 A HN 0.419 nan 8.150 nan 0.000 0.444 25 L N -0.259 120.652 121.223 -0.520 0.000 2.093 25 L HA 0.023 4.363 4.340 -0.001 0.000 0.208 25 L C 2.556 179.332 176.870 -0.155 0.000 1.085 25 L CA 2.085 56.664 54.840 -0.435 0.000 0.755 25 L CB -0.772 40.875 42.059 -0.687 0.000 0.904 25 L HN 0.309 nan 8.230 nan 0.000 0.435 26 A N -0.721 122.005 122.820 -0.156 0.000 2.070 26 A HA 0.069 4.389 4.320 -0.001 0.000 0.220 26 A C 2.186 179.724 177.584 -0.076 0.000 1.159 26 A CA 1.367 53.347 52.037 -0.095 0.000 0.656 26 A CB -0.823 18.126 19.000 -0.085 0.000 0.800 26 A HN 0.538 nan 8.150 nan 0.000 0.453 27 A N -1.832 120.947 122.820 -0.067 0.000 2.308 27 A HA 0.452 4.772 4.320 -0.001 0.000 0.217 27 A C 0.378 177.950 177.584 -0.020 0.000 1.216 27 A CA -0.460 51.545 52.037 -0.054 0.000 0.864 27 A CB -0.307 18.665 19.000 -0.048 0.000 0.902 27 A HN 0.404 nan 8.150 nan 0.000 0.499 28 F N 0.967 120.805 119.950 -0.187 0.000 2.456 28 F HA 0.421 4.947 4.527 -0.000 0.000 0.358 28 F C -1.953 173.688 175.800 -0.265 0.000 1.095 28 F CA -2.463 55.412 58.000 -0.208 0.000 1.216 28 F CB 1.268 40.143 39.000 -0.210 0.000 1.125 28 F HN -0.052 nan 8.300 nan 0.000 0.549 29 P HA -0.131 nan 4.420 nan 0.000 0.225 29 P C 0.070 176.543 177.300 -1.380 0.000 1.148 29 P CA 1.619 64.121 63.100 -0.996 0.000 0.779 29 P CB 0.035 31.175 31.700 -0.933 0.000 0.780 30 H N -1.480 116.591 119.070 -1.667 0.000 2.505 30 H HA 0.241 4.796 4.556 -0.001 0.000 0.260 30 H C 1.396 176.358 175.328 -0.610 0.000 1.168 30 H CA -0.124 55.191 56.048 -1.221 0.000 0.945 30 H CB 0.286 28.824 29.762 -2.040 0.000 1.800 30 H HN 0.207 nan 8.280 nan 0.000 0.586 31 R N 0.770 121.120 120.500 -0.250 0.000 2.113 31 R HA -0.185 4.154 4.340 -0.001 0.000 0.244 31 R C 1.375 177.688 176.300 0.022 0.000 1.142 31 R CA 2.021 58.140 56.100 0.030 0.000 0.953 31 R CB -0.513 29.768 30.300 -0.033 0.000 0.860 31 R HN 0.239 nan 8.270 nan 0.000 0.438 32 D N 0.715 121.091 120.400 -0.039 0.000 2.221 32 D HA -0.117 4.523 4.640 -0.001 0.000 0.204 32 D C 1.653 178.005 176.300 0.087 0.000 0.982 32 D CA 1.523 55.531 54.000 0.013 0.000 0.857 32 D CB -0.548 40.246 40.800 -0.010 0.000 0.934 32 D HN 0.495 nan 8.370 nan 0.000 0.475 33 G N -0.017 108.864 108.800 0.134 0.000 3.233 33 G HA2 0.304 4.264 3.960 -0.001 0.000 0.227 33 G HA3 0.304 4.264 3.960 -0.001 0.000 0.227 33 G C 0.106 175.221 174.900 0.359 0.000 1.175 33 G CA -0.286 44.997 45.100 0.305 0.000 0.781 33 G HN 0.185 nan 8.290 nan 0.000 0.542 34 V N 0.531 120.599 119.914 0.257 0.000 2.435 34 V HA 0.368 4.487 4.120 -0.001 0.000 0.290 34 V C -0.344 175.847 176.094 0.161 0.000 1.030 34 V CA -0.983 61.470 62.300 0.255 0.000 0.881 34 V CB 1.947 33.920 31.823 0.250 0.000 0.983 34 V HN 0.265 nan 8.190 nan 0.000 0.445 35 E N 3.376 123.654 120.200 0.130 0.000 2.166 35 E HA 0.546 4.896 4.350 -0.001 0.000 0.275 35 E C -1.543 175.071 176.600 0.023 0.000 0.941 35 E CA -0.491 55.948 56.400 0.065 0.000 0.784 35 E CB 2.054 31.781 29.700 0.046 0.000 1.115 35 E HN 0.486 nan 8.360 nan 0.000 0.399 36 V N 4.788 124.686 119.914 -0.027 0.000 2.394 36 V HA 0.308 4.427 4.120 -0.001 0.000 0.282 36 V C -0.250 175.663 176.094 -0.301 0.000 1.031 36 V CA -0.670 61.540 62.300 -0.149 0.000 0.881 36 V CB 1.541 33.300 31.823 -0.106 0.000 0.982 36 V HN 0.449 nan 8.190 nan 0.000 0.451 37 V N 4.877 124.558 119.914 -0.387 0.000 2.487 37 V HA 0.463 4.582 4.120 -0.001 0.000 0.298 37 V C -0.396 175.343 176.094 -0.592 0.000 1.028 37 V CA -0.763 61.299 62.300 -0.396 0.000 0.860 37 V CB 1.669 33.352 31.823 -0.233 0.000 0.991 37 V HN 0.806 nan 8.190 nan 0.000 0.427 38 H N 4.907 123.723 119.070 -0.424 0.000 2.481 38 H HA 0.638 5.193 4.556 -0.001 0.000 0.339 38 H C -0.324 174.783 175.328 -0.368 0.000 1.131 38 H CA -0.425 55.328 56.048 -0.491 0.000 1.301 38 H CB 1.469 30.789 29.762 -0.736 0.000 1.476 38 H HN 0.411 nan 8.280 nan 0.000 0.529 39 R N 1.235 121.579 120.500 -0.260 0.000 2.673 39 R HA 0.283 4.622 4.340 -0.001 0.000 0.281 39 R C -0.513 175.738 176.300 -0.082 0.000 0.991 39 R CA -0.762 55.093 56.100 -0.409 0.000 0.896 39 R CB 2.237 31.657 30.300 -1.467 0.000 1.201 39 R HN 0.534 nan 8.270 nan 0.000 0.457 40 S N 2.054 117.840 115.700 0.144 0.000 2.565 40 S HA 0.474 4.944 4.470 -0.001 0.000 0.276 40 S C -0.639 174.136 174.600 0.292 0.000 1.326 40 S CA -0.085 58.220 58.200 0.176 0.000 1.045 40 S CB 0.336 63.611 63.200 0.125 0.000 0.918 40 S HN 0.440 nan 8.310 nan 0.000 0.505 41 F N 1.301 121.235 119.950 -0.027 0.000 2.596 41 F HA 0.362 4.889 4.527 -0.001 0.000 0.311 41 F C -0.824 174.973 175.800 -0.005 0.000 1.116 41 F CA -0.541 57.522 58.000 0.105 0.000 0.957 41 F CB 1.473 40.657 39.000 0.306 0.000 1.250 41 F HN 0.499 nan 8.300 nan 0.000 0.444 42 E N 6.025 126.090 120.200 -0.226 0.000 2.145 42 E HA 0.302 4.652 4.350 -0.001 0.000 0.270 42 E C 0.333 176.959 176.600 0.043 0.000 0.906 42 E CA -0.448 55.969 56.400 0.028 0.000 0.761 42 E CB 1.943 31.646 29.700 0.006 0.000 1.116 42 E HN 0.743 nan 8.360 nan 0.000 0.408 43 L N 1.789 123.217 121.223 0.343 0.000 2.141 43 L HA -0.101 4.238 4.340 -0.001 0.000 0.209 43 L C 0.846 177.841 176.870 0.207 0.000 1.094 43 L CA 1.082 56.140 54.840 0.362 0.000 0.763 43 L CB 0.201 42.503 42.059 0.406 0.000 0.908 43 L HN 0.478 nan 8.230 nan 0.000 0.437 44 D N -1.137 119.360 120.400 0.162 0.000 2.468 44 D HA 0.144 4.784 4.640 -0.001 0.000 0.272 44 D C -1.777 174.556 176.300 0.055 0.000 1.221 44 D CA -1.718 52.350 54.000 0.112 0.000 0.860 44 D CB 0.882 41.779 40.800 0.162 0.000 1.190 44 D HN -0.101 nan 8.370 nan 0.000 0.509 45 P HA 0.065 nan 4.420 nan 0.000 0.226 45 P C 1.218 178.478 177.300 -0.067 0.000 1.153 45 P CA 0.414 63.491 63.100 -0.038 0.000 0.777 45 P CB 0.372 32.015 31.700 -0.095 0.000 0.794 46 G N -0.424 108.350 108.800 -0.042 0.000 2.985 46 G HA2 -0.048 3.911 3.960 -0.001 0.000 0.209 46 G HA3 -0.048 3.911 3.960 -0.001 0.000 0.209 46 G C 0.840 175.719 174.900 -0.034 0.000 1.165 46 G CA -0.344 44.724 45.100 -0.052 0.000 0.776 46 G HN 0.229 nan 8.290 nan 0.000 0.541 47 R N 0.734 121.229 120.500 -0.009 0.000 2.590 47 R HA 0.457 4.796 4.340 -0.001 0.000 0.274 47 R C 0.221 176.516 176.300 -0.008 0.000 1.061 47 R CA -0.134 55.966 56.100 0.000 0.000 1.081 47 R CB 0.438 30.750 30.300 0.021 0.000 0.984 47 R HN 0.074 nan 8.270 nan 0.000 0.448 48 A N 3.397 126.212 122.820 -0.010 0.000 2.354 48 A HA 0.125 4.444 4.320 -0.001 0.000 0.269 48 A C 0.887 178.476 177.584 0.009 0.000 1.109 48 A CA -0.389 51.645 52.037 -0.006 0.000 0.800 48 A CB 0.832 19.826 19.000 -0.010 0.000 1.045 48 A HN 1.029 nan 8.150 nan 0.000 0.489 49 K N 0.713 121.128 120.400 0.025 0.000 2.103 49 K HA -0.192 4.128 4.320 -0.001 0.000 0.207 49 K C 0.891 177.510 176.600 0.030 0.000 1.048 49 K CA 2.029 58.343 56.287 0.044 0.000 0.930 49 K CB 0.023 32.557 32.500 0.057 0.000 0.716 49 K HN 0.886 nan 8.250 nan 0.000 0.444 50 D N -0.413 119.997 120.400 0.016 0.000 2.328 50 D HA -0.092 4.547 4.640 -0.001 0.000 0.226 50 D C -0.414 175.886 176.300 -0.001 0.000 1.066 50 D CA 0.145 54.152 54.000 0.011 0.000 0.861 50 D CB -0.082 40.722 40.800 0.007 0.000 0.912 50 D HN 0.026 nan 8.370 nan 0.000 0.521 51 D N 0.807 121.201 120.400 -0.010 0.000 2.500 51 D HA 0.173 4.812 4.640 -0.001 0.000 0.219 51 D C -0.838 175.432 176.300 -0.051 0.000 1.137 51 D CA -0.501 53.484 54.000 -0.024 0.000 0.946 51 D CB 0.566 41.354 40.800 -0.021 0.000 1.022 51 D HN -0.169 nan 8.370 nan 0.000 0.518 52 V N 3.255 123.141 119.914 -0.046 0.000 2.435 52 V HA 0.461 4.581 4.120 -0.001 0.000 0.290 52 V C 0.152 176.216 176.094 -0.050 0.000 1.030 52 V CA -0.787 61.465 62.300 -0.080 0.000 0.881 52 V CB 1.629 33.441 31.823 -0.019 0.000 0.983 52 V HN 0.383 nan 8.190 nan 0.000 0.445 53 Q N 4.040 123.806 119.800 -0.057 0.000 2.423 53 Q HA 0.496 4.836 4.340 -0.001 0.000 0.278 53 Q C -2.799 173.191 176.000 -0.018 0.000 1.097 53 Q CA -2.142 53.640 55.803 -0.034 0.000 0.809 53 Q CB 3.453 32.162 28.738 -0.048 0.000 1.391 53 Q HN 0.464 nan 8.270 nan 0.000 0.428 54 P HA -0.014 nan 4.420 nan 0.000 0.271 54 P C 0.432 177.737 177.300 0.008 0.000 1.216 54 P CA -0.019 63.086 63.100 0.009 0.000 0.771 54 P CB 0.809 32.515 31.700 0.009 0.000 0.864 55 V N 3.378 123.314 119.914 0.037 0.000 2.324 55 V HA -0.245 3.874 4.120 -0.001 0.000 0.250 55 V C 2.187 178.306 176.094 0.042 0.000 1.060 55 V CA 1.834 64.163 62.300 0.048 0.000 1.042 55 V CB -0.949 30.939 31.823 0.109 0.000 0.650 55 V HN 0.527 nan 8.190 nan 0.000 0.450 56 L N -0.694 120.556 121.223 0.046 0.000 2.109 56 L HA -0.034 4.306 4.340 -0.001 0.000 0.207 56 L C 1.636 178.524 176.870 0.030 0.000 1.086 56 L CA 1.223 56.093 54.840 0.050 0.000 0.760 56 L CB -0.354 41.734 42.059 0.049 0.000 0.910 56 L HN 0.350 nan 8.230 nan 0.000 0.437 60 T N -1.243 113.345 114.554 0.056 0.000 2.812 60 T HA 0.057 4.407 4.350 -0.001 0.000 0.264 60 T C 1.617 176.318 174.700 0.003 0.000 1.042 60 T CA 1.152 63.275 62.100 0.038 0.000 1.140 60 T CB -0.097 68.789 68.868 0.029 0.000 0.870 60 T HN 0.287 nan 8.240 nan 0.000 0.445 61 A N 1.551 124.349 122.820 -0.037 0.000 1.861 61 A HA 0.214 4.534 4.320 -0.001 0.000 0.212 61 A C 2.373 179.879 177.584 -0.130 0.000 1.199 61 A CA 1.104 53.100 52.037 -0.069 0.000 0.613 61 A CB -0.487 18.470 19.000 -0.071 0.000 0.846 61 A HN 0.415 nan 8.150 nan 0.000 0.446 62 K N -2.031 118.220 120.400 -0.249 0.000 2.296 62 K HA -0.031 4.288 4.320 -0.001 0.000 0.200 62 K C 0.147 176.359 176.600 -0.647 0.000 1.048 62 K CA 0.813 56.805 56.287 -0.492 0.000 0.966 62 K CB 0.017 32.089 32.500 -0.714 0.000 0.754 62 K HN 0.587 nan 8.250 nan 0.000 0.466 63 Y N -0.302 119.996 120.300 -0.003 0.000 2.641 63 Y HA 0.257 4.807 4.550 -0.001 0.000 0.248 63 Y C 0.742 176.649 175.900 0.012 0.000 1.170 63 Y CA -0.152 57.953 58.100 0.008 0.000 1.201 63 Y CB 0.580 39.050 38.460 0.016 0.000 1.232 63 Y HN 0.117 nan 8.280 nan 0.000 0.537 67 Q N 0.611 120.433 119.800 0.036 0.000 2.119 67 Q HA -0.086 4.253 4.340 -0.001 0.000 0.201 67 Q C 1.543 177.567 176.000 0.040 0.000 0.972 67 Q CA 1.772 57.597 55.803 0.038 0.000 0.847 67 Q CB -0.251 28.505 28.738 0.030 0.000 0.903 67 Q HN 0.867 nan 8.270 nan 0.000 0.433 68 E N -0.003 120.219 120.200 0.036 0.000 2.110 68 E HA -0.222 4.127 4.350 -0.001 0.000 0.193 68 E C 1.976 178.601 176.600 0.041 0.000 0.988 68 E CA 1.109 57.530 56.400 0.036 0.000 0.804 68 E CB 0.157 29.875 29.700 0.030 0.000 0.745 68 E HN 0.403 nan 8.360 nan 0.000 0.458 69 Q N -0.389 119.438 119.800 0.044 0.000 2.123 69 Q HA -0.082 4.257 4.340 -0.001 0.000 0.199 69 Q C 2.030 178.067 176.000 0.060 0.000 0.966 69 Q CA 1.206 57.039 55.803 0.050 0.000 0.845 69 Q CB -0.027 28.741 28.738 0.050 0.000 0.907 69 Q HN 0.258 nan 8.270 nan 0.000 0.439 70 A N 0.624 123.483 122.820 0.065 0.000 1.858 70 A HA -0.295 4.025 4.320 -0.001 0.000 0.216 70 A C 2.001 179.631 177.584 0.076 0.000 1.190 70 A CA 1.720 53.803 52.037 0.077 0.000 0.617 70 A CB -0.620 18.425 19.000 0.076 0.000 0.827 70 A HN 0.271 nan 8.150 nan 0.000 0.443 71 Q N -0.614 119.226 119.800 0.065 0.000 2.096 71 Q HA -0.102 4.238 4.340 -0.001 0.000 0.204 71 Q C 2.283 178.321 176.000 0.063 0.000 0.982 71 Q CA 2.029 57.871 55.803 0.065 0.000 0.850 71 Q CB -0.492 28.278 28.738 0.053 0.000 0.901 71 Q HN 0.679 nan 8.270 nan 0.000 0.422 72 A N -0.199 122.654 122.820 0.055 0.000 1.933 72 A HA -0.098 4.222 4.320 -0.001 0.000 0.218 72 A C 2.243 179.858 177.584 0.052 0.000 1.175 72 A CA 1.608 53.674 52.037 0.049 0.000 0.628 72 A CB -1.245 17.781 19.000 0.044 0.000 0.814 72 A HN 0.508 nan 8.150 nan 0.000 0.444 73 G N -0.448 108.390 108.800 0.064 0.000 2.418 73 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.217 73 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.217 73 G C 1.398 176.323 174.900 0.041 0.000 1.158 73 G CA 1.062 46.204 45.100 0.070 0.000 0.771 73 G HN 0.452 nan 8.290 nan 0.000 0.545 74 E N 1.165 121.409 120.200 0.074 0.000 2.072 74 E HA -0.082 4.267 4.350 -0.001 0.000 0.191 74 E C 2.257 178.899 176.600 0.071 0.000 0.985 74 E CA 1.010 57.480 56.400 0.115 0.000 0.801 74 E CB -0.364 29.442 29.700 0.177 0.000 0.750 74 E HN 0.335 nan 8.360 nan 0.000 0.452 75 D N 0.574 121.008 120.400 0.056 0.000 2.123 75 D HA -0.159 4.480 4.640 -0.001 0.000 0.196 75 D C 1.764 178.051 176.300 -0.020 0.000 0.992 75 D CA 1.140 55.160 54.000 0.033 0.000 0.833 75 D CB -0.522 40.300 40.800 0.037 0.000 0.954 75 D HN 0.148 nan 8.370 nan 0.000 0.455 76 N N 0.378 119.063 118.700 -0.024 0.000 2.120 76 N HA -0.110 4.629 4.740 -0.001 0.000 0.188 76 N C 1.856 177.273 175.510 -0.156 0.000 1.024 76 N CA 0.774 53.799 53.050 -0.043 0.000 0.852 76 N CB -0.350 38.148 38.487 0.017 0.000 1.003 76 N HN 0.115 nan 8.380 nan 0.000 0.424 77 L N -0.514 120.534 121.223 -0.291 0.000 2.083 77 L HA -0.032 4.307 4.340 -0.001 0.000 0.209 77 L C 2.378 178.772 176.870 -0.794 0.000 1.083 77 L CA 1.346 55.779 54.840 -0.678 0.000 0.752 77 L CB -0.815 40.719 42.059 -0.876 0.000 0.899 77 L HN 0.364 nan 8.230 nan 0.000 0.433 78 G N -0.776 107.728 108.800 -0.493 0.000 2.418 78 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.217 78 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.217 78 G C 1.735 176.552 174.900 -0.139 0.000 1.158 78 G CA 0.777 45.754 45.100 -0.206 0.000 0.771 78 G HN 0.482 nan 8.290 nan 0.000 0.545 79 A N -0.004 122.746 122.820 -0.117 0.000 1.902 79 A HA -0.064 4.256 4.320 -0.001 0.000 0.217 79 A C 2.423 179.950 177.584 -0.095 0.000 1.181 79 A CA 1.909 53.903 52.037 -0.072 0.000 0.623 79 A CB -0.335 18.641 19.000 -0.040 0.000 0.818 79 A HN 0.317 nan 8.150 nan 0.000 0.443 80 Q N -0.439 119.274 119.800 -0.146 0.000 2.079 80 Q HA -0.083 4.257 4.340 -0.001 0.000 0.200 80 Q C 2.472 178.372 176.000 -0.167 0.000 0.974 80 Q CA 1.602 57.331 55.803 -0.122 0.000 0.840 80 Q CB -0.854 27.816 28.738 -0.113 0.000 0.898 80 Q HN 0.639 nan 8.270 nan 0.000 0.430 81 A N 1.367 124.022 122.820 -0.276 0.000 1.883 81 A HA -0.141 4.179 4.320 -0.001 0.000 0.217 81 A C 2.376 179.879 177.584 -0.134 0.000 1.186 81 A CA 2.233 54.115 52.037 -0.258 0.000 0.624 81 A CB -0.863 17.990 19.000 -0.244 0.000 0.822 81 A HN 0.374 nan 8.150 nan 0.000 0.444 82 A N -0.188 122.585 122.820 -0.077 0.000 1.908 82 A HA 0.090 4.410 4.320 -0.001 0.000 0.218 82 A C 2.466 180.025 177.584 -0.041 0.000 1.181 82 A CA 2.274 54.292 52.037 -0.032 0.000 0.627 82 A CB -1.030 17.964 19.000 -0.010 0.000 0.818 82 A HN 1.199 nan 8.150 nan 0.000 0.445 83 A N -0.740 122.049 122.820 -0.051 0.000 2.070 83 A HA -0.069 4.251 4.320 -0.001 0.000 0.220 83 A C 1.630 179.188 177.584 -0.044 0.000 1.159 83 A CA 1.490 53.504 52.037 -0.039 0.000 0.656 83 A CB -0.226 18.755 19.000 -0.031 0.000 0.800 83 A HN 0.446 nan 8.150 nan 0.000 0.453 84 E N -1.234 118.924 120.200 -0.069 0.000 2.474 84 E HA 0.219 4.568 4.350 -0.001 0.000 0.195 84 E C 1.119 177.673 176.600 -0.076 0.000 1.039 84 E CA 0.584 56.938 56.400 -0.077 0.000 0.881 84 E CB -0.147 29.484 29.700 -0.116 0.000 0.970 84 E HN 0.758 nan 8.360 nan 0.000 0.486 85 G N 1.463 110.228 108.800 -0.058 0.000 2.136 85 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.242 85 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.242 85 G C 0.118 174.999 174.900 -0.031 0.000 0.989 85 G CA 0.196 45.276 45.100 -0.034 0.000 0.682 85 G HN 0.216 nan 8.290 nan 0.000 0.522 86 L N 0.456 121.636 121.223 -0.072 0.000 2.309 86 L HA 0.760 5.100 4.340 -0.001 0.000 0.282 86 L C 0.983 177.901 176.870 0.081 0.000 1.036 86 L CA -0.602 54.205 54.840 -0.054 0.000 0.806 86 L CB 1.677 43.505 42.059 -0.384 0.000 1.220 86 L HN 0.271 nan 8.230 nan 0.000 0.429 87 A N 3.052 125.989 122.820 0.196 0.000 2.407 87 A HA 0.399 4.718 4.320 -0.001 0.000 0.248 87 A C -1.100 176.720 177.584 0.394 0.000 1.082 87 A CA 0.182 52.359 52.037 0.232 0.000 0.785 87 A CB 0.176 19.289 19.000 0.188 0.000 1.020 87 A HN 0.681 nan 8.150 nan 0.000 0.489 88 Y N 1.216 121.615 120.300 0.164 0.000 2.264 88 Y HA 0.360 4.910 4.550 -0.001 0.000 0.321 88 Y C -0.182 175.794 175.900 0.126 0.000 1.199 88 Y CA -0.530 57.681 58.100 0.185 0.000 1.175 88 Y CB 1.089 39.617 38.460 0.113 0.000 1.213 88 Y HN 0.793 nan 8.280 nan 0.000 0.414 89 R N 2.726 123.183 120.500 -0.072 0.000 2.370 89 R HA 0.167 4.507 4.340 -0.001 0.000 0.309 89 R C 0.857 177.169 176.300 0.021 0.000 1.059 89 R CA 0.704 56.797 56.100 -0.012 0.000 0.981 89 R CB 0.590 30.862 30.300 -0.047 0.000 0.972 89 R HN 0.774 nan 8.270 nan 0.000 0.437 90 T N -0.371 114.271 114.554 0.147 0.000 3.144 90 T HA 0.179 4.529 4.350 -0.001 0.000 0.249 90 T C 0.508 175.278 174.700 0.116 0.000 1.089 90 T CA -0.111 62.106 62.100 0.195 0.000 0.989 90 T CB 0.108 69.083 68.868 0.178 0.000 0.992 90 T HN 0.262 nan 8.240 nan 0.000 0.540 91 R N 0.526 121.067 120.500 0.069 0.000 2.651 91 R HA 0.456 4.796 4.340 -0.001 0.000 0.278 91 R C -1.028 175.290 176.300 0.030 0.000 1.010 91 R CA -0.366 55.765 56.100 0.052 0.000 0.896 91 R CB 1.003 31.330 30.300 0.045 0.000 1.211 91 R HN -0.026 nan 8.270 nan 0.000 0.456 92 D N 0.692 121.110 120.400 0.031 0.000 3.041 92 D HA -0.197 4.443 4.640 -0.001 0.000 0.220 92 D C -0.580 175.729 176.300 0.015 0.000 1.157 92 D CA 0.865 54.878 54.000 0.022 0.000 0.876 92 D CB -0.478 40.331 40.800 0.015 0.000 1.107 92 D HN 0.463 nan 8.370 nan 0.000 0.422 93 R N 0.965 121.475 120.500 0.016 0.000 2.641 93 R HA 0.269 4.609 4.340 -0.001 0.000 0.269 93 R C 0.826 177.152 176.300 0.042 0.000 1.074 93 R CA 0.098 56.203 56.100 0.008 0.000 1.133 93 R CB 0.676 30.976 30.300 -0.001 0.000 1.029 93 R HN 0.219 nan 8.270 nan 0.000 0.488 94 D N -0.129 120.311 120.400 0.066 0.000 2.525 94 D HA 0.284 4.923 4.640 -0.001 0.000 0.249 94 D C -0.896 175.456 176.300 0.086 0.000 1.072 94 D CA -0.612 53.436 54.000 0.080 0.000 1.067 94 D CB 1.275 42.131 40.800 0.092 0.000 1.282 94 D HN 0.648 nan 8.370 nan 0.000 0.587 95 H N -1.920 116.961 119.070 -0.315 0.000 3.029 95 H HA 0.604 5.160 4.556 -0.001 0.000 0.358 95 H C -0.899 173.765 175.328 -1.107 0.000 1.129 95 H CA -0.413 55.226 56.048 -0.682 0.000 1.230 95 H CB 1.608 31.217 29.762 -0.255 0.000 1.827 95 H HN 0.728 nan 8.280 nan 0.000 0.530 96 G N 1.093 108.572 108.800 -2.202 0.000 2.634 96 G HA2 0.327 4.287 3.960 -0.001 0.000 0.309 96 G HA3 0.327 4.287 3.960 -0.001 0.000 0.309 96 G C -1.177 173.340 174.900 -0.638 0.000 1.299 96 G CA -0.395 43.989 45.100 -1.194 0.000 0.798 96 G HN 0.674 nan 8.290 nan 0.000 0.490 97 S N -1.087 114.526 115.700 -0.146 0.000 2.564 97 S HA 0.416 4.886 4.470 -0.001 0.000 0.278 97 S C 1.254 175.979 174.600 0.208 0.000 1.333 97 S CA 0.882 59.114 58.200 0.052 0.000 1.048 97 S CB 0.762 64.010 63.200 0.081 0.000 0.900 97 S HN 1.364 nan 8.310 nan 0.000 0.505 98 T N 2.713 117.404 114.554 0.228 0.000 3.084 98 T HA 0.178 4.527 4.350 -0.001 0.000 0.270 98 T C 1.080 175.945 174.700 0.274 0.000 1.008 98 T CA -0.313 61.912 62.100 0.208 0.000 0.900 98 T CB -0.352 68.656 68.868 0.232 0.000 1.084 98 T HN 0.558 nan 8.240 nan 0.000 0.538 99 F N 3.585 123.621 119.950 0.143 0.000 2.069 99 F HA -0.090 4.437 4.527 -0.000 0.000 0.298 99 F C 1.537 177.410 175.800 0.121 0.000 1.113 99 F CA 1.626 59.712 58.000 0.144 0.000 1.214 99 F CB -0.421 38.624 39.000 0.075 0.000 0.978 99 F HN 0.084 nan 8.300 nan 0.000 0.474 100 D N 0.264 120.633 120.400 -0.051 0.000 2.144 100 D HA -0.138 4.502 4.640 -0.001 0.000 0.199 100 D C 2.330 178.531 176.300 -0.165 0.000 0.984 100 D CA 1.160 55.060 54.000 -0.166 0.000 0.834 100 D CB -0.436 40.333 40.800 -0.052 0.000 0.955 100 D HN 0.260 nan 8.370 nan 0.000 0.465 101 L N 0.699 121.794 121.223 -0.213 0.000 2.042 101 L HA -0.176 4.164 4.340 -0.001 0.000 0.210 101 L C 2.357 179.170 176.870 -0.095 0.000 1.076 101 L CA 1.439 56.084 54.840 -0.325 0.000 0.749 101 L CB -0.756 40.923 42.059 -0.634 0.000 0.893 101 L HN 0.203 nan 8.230 nan 0.000 0.432 102 H N -0.430 118.625 119.070 -0.024 0.000 2.387 102 H HA -0.042 4.514 4.556 -0.000 0.000 0.299 102 H C 2.419 177.746 175.328 -0.003 0.000 1.090 102 H CA 1.268 57.337 56.048 0.034 0.000 1.332 102 H CB 0.033 29.839 29.762 0.073 0.000 1.386 102 H HN 0.336 nan 8.280 nan 0.000 0.516 103 R N 0.352 120.808 120.500 -0.073 0.000 2.091 103 R HA -0.089 4.251 4.340 -0.001 0.000 0.238 103 R C 2.569 178.827 176.300 -0.070 0.000 1.136 103 R CA 0.888 56.930 56.100 -0.097 0.000 0.959 103 R CB -0.288 29.879 30.300 -0.222 0.000 0.856 103 R HN 0.243 nan 8.270 nan 0.000 0.437 104 L N 0.660 121.859 121.223 -0.039 0.000 2.141 104 L HA -0.148 4.192 4.340 -0.001 0.000 0.209 104 L C 2.330 179.107 176.870 -0.156 0.000 1.094 104 L CA 0.879 55.694 54.840 -0.041 0.000 0.763 104 L CB -0.328 41.806 42.059 0.126 0.000 0.908 104 L HN 0.201 nan 8.230 nan 0.000 0.437 105 L N -1.199 119.954 121.223 -0.117 0.000 2.131 105 L HA -0.240 4.099 4.340 -0.001 0.000 0.210 105 L C 2.656 179.142 176.870 -0.641 0.000 1.092 105 L CA 1.046 55.678 54.840 -0.346 0.000 0.759 105 L CB -0.683 41.262 42.059 -0.189 0.000 0.903 105 L HN 0.363 nan 8.230 nan 0.000 0.435 106 H N -0.885 117.879 119.070 -0.508 0.000 2.363 106 H HA -0.131 4.424 4.556 -0.000 0.000 0.301 106 H C 2.142 176.881 175.328 -0.981 0.000 1.074 106 H CA 1.452 57.110 56.048 -0.649 0.000 1.354 106 H CB 0.083 29.568 29.762 -0.462 0.000 1.397 106 H HN 0.171 nan 8.280 nan 0.000 0.516 107 L N 1.503 122.093 121.223 -1.056 0.000 1.978 107 L HA -0.232 4.108 4.340 -0.001 0.000 0.218 107 L C 2.607 179.246 176.870 -0.385 0.000 1.075 107 L CA 2.237 56.663 54.840 -0.690 0.000 0.767 107 L CB -1.120 40.752 42.059 -0.312 0.000 0.890 107 L HN 0.185 nan 8.230 nan 0.000 0.434 108 A N -0.635 121.962 122.820 -0.372 0.000 1.917 108 A HA -0.327 3.992 4.320 -0.001 0.000 0.219 108 A C 2.488 179.893 177.584 -0.298 0.000 1.182 108 A CA 2.353 54.203 52.037 -0.312 0.000 0.633 108 A CB -0.818 17.974 19.000 -0.346 0.000 0.819 108 A HN 0.613 nan 8.150 nan 0.000 0.448 109 K N -0.406 119.712 120.400 -0.471 0.000 2.147 109 K HA -0.126 4.193 4.320 -0.001 0.000 0.205 109 K C 1.402 177.917 176.600 -0.141 0.000 1.049 109 K CA 1.583 57.678 56.287 -0.320 0.000 0.936 109 K CB -0.083 32.125 32.500 -0.488 0.000 0.722 109 K HN 0.556 nan 8.250 nan 0.000 0.446 110 E N 0.338 120.442 120.200 -0.161 0.000 2.394 110 E HA 0.030 4.380 4.350 -0.001 0.000 0.191 110 E C -0.000 176.575 176.600 -0.041 0.000 1.044 110 E CA -0.137 56.232 56.400 -0.052 0.000 0.939 110 E CB 0.444 30.157 29.700 0.023 0.000 1.089 110 E HN 0.109 nan 8.360 nan 0.000 0.456 111 R N -0.964 119.493 120.500 -0.072 0.000 2.616 111 R HA 0.147 4.487 4.340 -0.001 0.000 0.427 111 R C 0.710 176.986 176.300 -0.040 0.000 1.030 111 R CA 0.364 56.436 56.100 -0.047 0.000 1.133 111 R CB 0.739 31.003 30.300 -0.059 0.000 1.444 111 R HN 0.238 nan 8.270 nan 0.000 0.578 112 G N 2.045 110.826 108.800 -0.032 0.000 2.212 112 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.267 112 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.267 112 G C 0.691 175.584 174.900 -0.012 0.000 1.002 112 G CA 0.457 45.550 45.100 -0.012 0.000 0.729 112 G HN 0.260 nan 8.290 nan 0.000 0.517 113 R N -0.799 119.679 120.500 -0.037 0.000 2.586 113 R HA 0.243 4.583 4.340 -0.001 0.000 0.336 113 R C 1.253 177.534 176.300 -0.032 0.000 1.060 113 R CA 0.174 56.247 56.100 -0.046 0.000 1.079 113 R CB -0.130 30.120 30.300 -0.082 0.000 1.317 113 R HN 0.706 nan 8.270 nan 0.000 0.568 114 H N 1.380 120.382 119.070 -0.112 0.000 2.290 114 H HA -0.142 4.414 4.556 -0.001 0.000 0.298 114 H C 1.860 177.111 175.328 -0.129 0.000 1.087 114 H CA 1.837 57.804 56.048 -0.135 0.000 1.291 114 H CB 0.507 30.212 29.762 -0.095 0.000 1.369 114 H HN 0.248 nan 8.280 nan 0.000 0.492 115 E N -0.210 120.035 120.200 0.074 0.000 2.106 115 E HA -0.134 4.216 4.350 -0.001 0.000 0.192 115 E C 2.270 178.847 176.600 -0.037 0.000 0.984 115 E CA 0.681 57.079 56.400 -0.002 0.000 0.806 115 E CB -0.063 29.675 29.700 0.063 0.000 0.750 115 E HN 0.565 nan 8.360 nan 0.000 0.458 116 A N 0.690 123.484 122.820 -0.042 0.000 1.902 116 A HA -0.171 4.149 4.320 -0.001 0.000 0.217 116 A C 2.071 179.557 177.584 -0.164 0.000 1.181 116 A CA 1.170 53.162 52.037 -0.075 0.000 0.623 116 A CB -0.490 18.470 19.000 -0.068 0.000 0.818 116 A HN 0.352 nan 8.150 nan 0.000 0.443 117 L N -1.104 119.969 121.223 -0.249 0.000 2.179 117 L HA 0.039 4.379 4.340 -0.001 0.000 0.208 117 L C 2.142 178.658 176.870 -0.590 0.000 1.096 117 L CA 1.426 55.957 54.840 -0.514 0.000 0.779 117 L CB -0.545 41.136 42.059 -0.630 0.000 0.922 117 L HN 0.336 nan 8.230 nan 0.000 0.443 118 L N -0.271 120.749 121.223 -0.337 0.000 1.989 118 L HA -0.226 4.114 4.340 -0.001 0.000 0.211 118 L C 2.055 178.789 176.870 -0.226 0.000 1.071 118 L CA 2.025 56.667 54.840 -0.330 0.000 0.749 118 L CB -1.007 40.868 42.059 -0.307 0.000 0.890 118 L HN 0.305 nan 8.230 nan 0.000 0.431 119 D N -0.285 120.090 120.400 -0.041 0.000 2.144 119 D HA -0.147 4.493 4.640 -0.001 0.000 0.199 119 D C 2.159 178.513 176.300 0.090 0.000 0.984 119 D CA 1.419 55.506 54.000 0.145 0.000 0.834 119 D CB -0.140 40.736 40.800 0.127 0.000 0.955 119 D HN 0.524 nan 8.370 nan 0.000 0.465 120 A N 0.747 123.533 122.820 -0.056 0.000 1.877 120 A HA -0.164 4.155 4.320 -0.001 0.000 0.216 120 A C 1.984 179.605 177.584 0.061 0.000 1.186 120 A CA 0.922 52.933 52.037 -0.043 0.000 0.620 120 A CB -0.815 18.092 19.000 -0.155 0.000 0.822 120 A HN 0.080 nan 8.150 nan 0.000 0.443 121 F N -1.239 118.608 119.950 -0.172 0.000 2.134 121 F HA -0.115 4.412 4.527 -0.000 0.000 0.299 121 F C 2.265 177.932 175.800 -0.222 0.000 1.097 121 F CA 0.476 58.320 58.000 -0.260 0.000 1.264 121 F CB -1.422 37.361 39.000 -0.361 0.000 1.001 121 F HN 0.285 nan 8.300 nan 0.000 0.479 122 Y N 0.202 120.541 120.300 0.064 0.000 2.145 122 Y HA -0.201 4.349 4.550 -0.001 0.000 0.286 122 Y C 2.724 178.514 175.900 -0.185 0.000 1.145 122 Y CA 1.535 59.611 58.100 -0.040 0.000 1.148 122 Y CB -1.063 37.436 38.460 0.065 0.000 0.981 122 Y HN -0.017 nan 8.280 nan 0.000 0.507 123 R N -0.052 120.517 120.500 0.116 0.000 2.073 123 R HA -0.140 4.200 4.340 -0.001 0.000 0.234 123 R C 2.554 178.841 176.300 -0.021 0.000 1.134 123 R CA 1.599 57.739 56.100 0.065 0.000 0.952 123 R CB -0.907 29.457 30.300 0.107 0.000 0.850 123 R HN 0.419 nan 8.270 nan 0.000 0.433 124 G N 0.536 109.315 108.800 -0.034 0.000 2.469 124 G HA2 -0.366 3.594 3.960 -0.001 0.000 0.219 124 G HA3 -0.366 3.594 3.960 -0.001 0.000 0.219 124 G C 1.312 176.070 174.900 -0.237 0.000 1.150 124 G CA 1.152 46.187 45.100 -0.109 0.000 0.763 124 G HN 0.380 nan 8.290 nan 0.000 0.561 125 N N -0.036 118.460 118.700 -0.340 0.000 2.092 125 N HA 0.007 4.747 4.740 -0.001 0.000 0.189 125 N C 1.746 176.907 175.510 -0.581 0.000 1.040 125 N CA 1.099 53.798 53.050 -0.584 0.000 0.845 125 N CB -0.284 37.696 38.487 -0.845 0.000 1.017 125 N HN 0.275 nan 8.380 nan 0.000 0.426 126 F N -0.426 119.348 119.950 -0.293 0.000 2.582 126 F HA 0.442 4.968 4.527 -0.001 0.000 0.290 126 F C 2.029 177.668 175.800 -0.269 0.000 1.115 126 F CA 0.442 58.206 58.000 -0.394 0.000 1.445 126 F CB -0.216 38.436 39.000 -0.580 0.000 1.126 126 F HN 0.087 nan 8.300 nan 0.000 0.574 127 A N -1.878 120.941 122.820 -0.001 0.000 2.169 127 A HA 0.083 4.402 4.320 -0.001 0.000 0.210 127 A C 0.307 177.891 177.584 -0.001 0.000 1.168 127 A CA 0.334 52.398 52.037 0.044 0.000 0.813 127 A CB -0.044 19.015 19.000 0.099 0.000 0.861 127 A HN 0.116 nan 8.150 nan 0.000 0.481 128 D N -0.973 119.399 120.400 -0.046 0.000 2.498 128 D HA 0.211 4.850 4.640 -0.001 0.000 0.247 128 D C 0.492 176.755 176.300 -0.061 0.000 1.070 128 D CA -0.363 53.610 54.000 -0.045 0.000 0.842 128 D CB 1.745 42.509 40.800 -0.060 0.000 1.361 128 D HN 0.262 nan 8.370 nan 0.000 0.484 129 E N 2.638 122.815 120.200 -0.039 0.000 2.152 129 E HA -0.056 4.294 4.350 -0.001 0.000 0.192 129 E C 0.012 176.588 176.600 -0.040 0.000 0.983 129 E CA 0.353 56.732 56.400 -0.034 0.000 0.818 129 E CB 0.383 30.073 29.700 -0.017 0.000 0.758 129 E HN 0.313 nan 8.360 nan 0.000 0.467 130 R N 1.334 121.806 120.500 -0.047 0.000 2.570 130 R HA 0.073 4.413 4.340 -0.001 0.000 0.277 130 R C 0.020 176.266 176.300 -0.089 0.000 1.039 130 R CA -0.100 55.967 56.100 -0.056 0.000 1.065 130 R CB 0.998 31.265 30.300 -0.055 0.000 0.964 130 R HN -0.033 nan 8.270 nan 0.000 0.428 131 S N 1.221 116.876 115.700 -0.075 0.000 2.564 131 S HA 0.053 4.522 4.470 -0.001 0.000 0.278 131 S C 1.234 175.692 174.600 -0.237 0.000 1.333 131 S CA -0.813 57.328 58.200 -0.098 0.000 1.048 131 S CB 0.958 64.170 63.200 0.021 0.000 0.900 131 S HN 0.512 nan 8.310 nan 0.000 0.505 132 V N 2.842 122.454 119.914 -0.504 0.000 3.649 132 V HA 0.441 4.560 4.120 -0.001 0.000 0.275 132 V C -0.218 175.431 176.094 -0.741 0.000 1.281 132 V CA 0.016 61.902 62.300 -0.690 0.000 1.143 132 V CB -1.291 29.989 31.823 -0.904 0.000 0.892 132 V HN 0.596 nan 8.190 nan 0.000 0.441 133 F N 0.880 120.721 119.950 -0.181 0.000 2.422 133 F HA 0.580 5.107 4.527 -0.000 0.000 0.333 133 F C 1.092 176.828 175.800 -0.106 0.000 1.095 133 F CA -1.062 56.847 58.000 -0.152 0.000 1.038 133 F CB 0.652 39.572 39.000 -0.134 0.000 1.156 133 F HN 0.077 nan 8.300 nan 0.000 0.483 134 N N 2.027 120.788 118.700 0.102 0.000 2.708 134 N HA -0.246 4.493 4.740 -0.001 0.000 0.251 134 N C -1.235 174.278 175.510 0.004 0.000 1.017 134 N CA 0.817 53.894 53.050 0.046 0.000 0.742 134 N CB -1.000 37.520 38.487 0.055 0.000 0.943 134 N HN 0.656 nan 8.380 nan 0.000 0.539 135 D N -0.742 119.635 120.400 -0.037 0.000 2.337 135 D HA 0.219 4.859 4.640 -0.001 0.000 0.238 135 D C 0.177 176.435 176.300 -0.069 0.000 1.331 135 D CA -0.494 53.477 54.000 -0.049 0.000 0.967 135 D CB 0.459 41.225 40.800 -0.058 0.000 1.382 135 D HN -0.012 nan 8.370 nan 0.000 0.549 136 D N 1.239 121.612 120.400 -0.046 0.000 2.117 136 D HA -0.134 4.506 4.640 -0.001 0.000 0.197 136 D C 1.574 177.852 176.300 -0.038 0.000 0.987 136 D CA 0.881 54.855 54.000 -0.043 0.000 0.829 136 D CB 0.505 41.292 40.800 -0.021 0.000 0.961 136 D HN 0.445 nan 8.370 nan 0.000 0.460 137 E N 0.344 120.526 120.200 -0.030 0.000 2.110 137 E HA -0.166 4.183 4.350 -0.001 0.000 0.193 137 E C 2.103 178.685 176.600 -0.030 0.000 0.988 137 E CA 0.529 56.914 56.400 -0.024 0.000 0.804 137 E CB -0.108 29.580 29.700 -0.019 0.000 0.745 137 E HN 0.079 nan 8.360 nan 0.000 0.458 138 R N 1.021 121.492 120.500 -0.049 0.000 2.083 138 R HA -0.078 4.262 4.340 -0.001 0.000 0.237 138 R C 2.423 178.691 176.300 -0.053 0.000 1.137 138 R CA 1.167 57.229 56.100 -0.063 0.000 0.951 138 R CB -0.773 29.465 30.300 -0.103 0.000 0.851 138 R HN 0.181 nan 8.270 nan 0.000 0.434 139 L N -0.556 120.622 121.223 -0.076 0.000 2.083 139 L HA -0.146 4.193 4.340 -0.001 0.000 0.209 139 L C 2.319 179.226 176.870 0.061 0.000 1.083 139 L CA 1.017 55.844 54.840 -0.022 0.000 0.752 139 L CB -0.598 41.397 42.059 -0.107 0.000 0.899 139 L HN 0.023 nan 8.230 nan 0.000 0.433 140 V N 0.138 120.061 119.914 0.016 0.000 2.287 140 V HA -0.284 3.835 4.120 -0.001 0.000 0.248 140 V C 2.415 178.518 176.094 0.015 0.000 1.053 140 V CA 1.953 64.263 62.300 0.017 0.000 1.027 140 V CB -0.511 31.313 31.823 0.002 0.000 0.646 140 V HN 0.460 nan 8.190 nan 0.000 0.447 141 E N 0.092 120.296 120.200 0.007 0.000 2.031 141 E HA -0.202 4.148 4.350 -0.001 0.000 0.193 141 E C 2.243 178.848 176.600 0.010 0.000 0.994 141 E CA 1.406 57.807 56.400 0.002 0.000 0.800 141 E CB -0.289 29.407 29.700 -0.006 0.000 0.752 141 E HN 0.478 nan 8.360 nan 0.000 0.447 142 L N 0.616 121.861 121.223 0.037 0.000 2.079 142 L HA -0.239 4.100 4.340 -0.001 0.000 0.210 142 L C 2.546 179.415 176.870 -0.002 0.000 1.081 142 L CA 1.122 55.996 54.840 0.057 0.000 0.752 142 L CB -0.487 41.688 42.059 0.193 0.000 0.896 142 L HN 0.178 nan 8.230 nan 0.000 0.433 143 A N -0.613 122.218 122.820 0.018 0.000 1.872 143 A HA -0.107 4.213 4.320 -0.001 0.000 0.214 143 A C 2.338 179.882 177.584 -0.066 0.000 1.187 143 A CA 1.361 53.358 52.037 -0.067 0.000 0.614 143 A CB -0.751 18.241 19.000 -0.013 0.000 0.826 143 A HN 0.151 nan 8.150 nan 0.000 0.442 144 V N 0.115 120.010 119.914 -0.032 0.000 2.332 144 V HA -0.211 3.909 4.120 -0.001 0.000 0.248 144 V C 2.772 178.844 176.094 -0.037 0.000 1.055 144 V CA 2.036 64.317 62.300 -0.031 0.000 1.038 144 V CB -1.290 30.522 31.823 -0.017 0.000 0.651 144 V HN 0.625 nan 8.190 nan 0.000 0.450 145 G N -0.651 108.128 108.800 -0.035 0.000 2.448 145 G HA2 -0.148 3.812 3.960 -0.001 0.000 0.219 145 G HA3 -0.148 3.812 3.960 -0.001 0.000 0.219 145 G C 1.466 176.337 174.900 -0.049 0.000 1.127 145 G CA 0.792 45.872 45.100 -0.034 0.000 0.766 145 G HN 0.643 nan 8.290 nan 0.000 0.552 146 A N -0.490 122.283 122.820 -0.078 0.000 2.238 146 A HA 0.484 4.804 4.320 -0.001 0.000 0.208 146 A C 1.973 179.507 177.584 -0.082 0.000 1.177 146 A CA 1.231 53.208 52.037 -0.100 0.000 0.804 146 A CB -0.421 18.471 19.000 -0.180 0.000 0.823 146 A HN 1.525 nan 8.150 nan 0.000 0.482 147 G N -1.955 106.808 108.800 -0.062 0.000 2.213 147 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.226 147 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.226 147 G C 0.016 174.886 174.900 -0.051 0.000 0.992 147 G CA 0.128 45.198 45.100 -0.050 0.000 0.632 147 G HN 0.338 nan 8.290 nan 0.000 0.511 148 L N 1.742 122.926 121.223 -0.065 0.000 2.453 148 L HA 0.469 4.809 4.340 -0.001 0.000 0.261 148 L C 0.819 177.667 176.870 -0.036 0.000 1.179 148 L CA -0.230 54.575 54.840 -0.058 0.000 0.813 148 L CB 0.692 42.702 42.059 -0.081 0.000 1.110 148 L HN 0.303 nan 8.230 nan 0.000 0.466 149 D N 0.371 120.756 120.400 -0.026 0.000 2.302 149 D HA 0.238 4.878 4.640 -0.001 0.000 0.248 149 D C 0.281 176.575 176.300 -0.009 0.000 1.094 149 D CA 0.134 54.125 54.000 -0.014 0.000 0.897 149 D CB 1.948 42.744 40.800 -0.007 0.000 1.200 149 D HN 0.592 nan 8.370 nan 0.000 0.429 150 A N 3.829 126.645 122.820 -0.006 0.000 1.878 150 A HA -0.084 4.235 4.320 -0.001 0.000 0.213 150 A C 1.903 179.488 177.584 0.002 0.000 1.192 150 A CA 0.682 52.718 52.037 -0.003 0.000 0.619 150 A CB -0.367 18.631 19.000 -0.004 0.000 0.837 150 A HN 0.803 nan 8.150 nan 0.000 0.446 151 E N -0.223 119.978 120.200 0.002 0.000 2.204 151 E HA -0.232 4.117 4.350 -0.001 0.000 0.195 151 E C 1.890 178.495 176.600 0.009 0.000 0.990 151 E CA 1.320 57.723 56.400 0.005 0.000 0.821 151 E CB -0.006 29.696 29.700 0.004 0.000 0.750 151 E HN 0.782 nan 8.360 nan 0.000 0.477 152 E N -0.355 119.851 120.200 0.011 0.000 2.051 152 E HA -0.109 4.241 4.350 -0.001 0.000 0.189 152 E C 2.052 178.668 176.600 0.027 0.000 0.979 152 E CA 0.845 57.257 56.400 0.020 0.000 0.803 152 E CB 0.128 29.838 29.700 0.017 0.000 0.761 152 E HN 0.063 nan 8.360 nan 0.000 0.451 153 V N 1.375 121.299 119.914 0.017 0.000 2.407 153 V HA -0.225 3.895 4.120 -0.001 0.000 0.248 153 V C 2.494 178.602 176.094 0.023 0.000 1.055 153 V CA 1.929 64.240 62.300 0.019 0.000 1.049 153 V CB -0.493 31.335 31.823 0.008 0.000 0.662 153 V HN 0.278 nan 8.190 nan 0.000 0.455 154 R N -0.310 120.200 120.500 0.016 0.000 2.081 154 R HA -0.114 4.226 4.340 -0.001 0.000 0.235 154 R C 2.423 178.733 176.300 0.017 0.000 1.131 154 R CA 1.421 57.529 56.100 0.013 0.000 0.960 154 R CB -0.541 29.764 30.300 0.008 0.000 0.856 154 R HN 0.542 nan 8.270 nan 0.000 0.436 155 A N 0.671 123.503 122.820 0.020 0.000 1.902 155 A HA -0.125 4.195 4.320 -0.001 0.000 0.217 155 A C 2.346 179.948 177.584 0.029 0.000 1.181 155 A CA 1.420 53.469 52.037 0.021 0.000 0.623 155 A CB -0.578 18.434 19.000 0.019 0.000 0.818 155 A HN 0.119 nan 8.150 nan 0.000 0.443 156 V N -0.022 119.922 119.914 0.049 0.000 2.332 156 V HA -0.264 3.856 4.120 -0.001 0.000 0.248 156 V C 2.550 178.670 176.094 0.045 0.000 1.055 156 V CA 2.026 64.371 62.300 0.074 0.000 1.038 156 V CB -0.703 31.200 31.823 0.133 0.000 0.651 156 V HN 0.570 nan 8.190 nan 0.000 0.450 157 L N -0.155 121.086 121.223 0.030 0.000 2.141 157 L HA -0.087 4.252 4.340 -0.001 0.000 0.209 157 L C 2.578 179.461 176.870 0.021 0.000 1.094 157 L CA 1.340 56.190 54.840 0.017 0.000 0.763 157 L CB -0.605 41.459 42.059 0.008 0.000 0.908 157 L HN 0.353 nan 8.230 nan 0.000 0.437 158 A N -1.315 121.517 122.820 0.020 0.000 2.014 158 A HA -0.138 4.182 4.320 -0.001 0.000 0.218 158 A C 0.864 178.461 177.584 0.022 0.000 1.163 158 A CA 0.844 52.892 52.037 0.019 0.000 0.652 158 A CB -0.210 18.798 19.000 0.013 0.000 0.808 158 A HN 0.300 nan 8.150 nan 0.000 0.449 159 D N -0.826 119.588 120.400 0.023 0.000 2.472 159 D HA 0.301 4.941 4.640 -0.001 0.000 0.234 159 D C -1.751 174.570 176.300 0.035 0.000 1.088 159 D CA -2.399 51.614 54.000 0.021 0.000 0.882 159 D CB 1.214 42.016 40.800 0.004 0.000 1.037 159 D HN -0.002 nan 8.370 nan 0.000 0.520 160 P HA -0.190 nan 4.420 nan 0.000 0.217 160 P C 1.002 178.374 177.300 0.121 0.000 1.148 160 P CA 0.996 64.164 63.100 0.114 0.000 0.834 160 P CB 0.222 31.996 31.700 0.122 0.000 0.783 161 A N -0.051 122.808 122.820 0.065 0.000 2.119 161 A HA 0.221 4.541 4.320 -0.001 0.000 0.217 161 A C 1.494 179.072 177.584 -0.010 0.000 1.153 161 A CA 0.586 52.649 52.037 0.044 0.000 0.692 161 A CB -1.141 17.866 19.000 0.012 0.000 0.799 161 A HN 0.249 nan 8.150 nan 0.000 0.458 162 A N -0.925 121.876 122.820 -0.032 0.000 2.513 162 A HA 0.352 4.671 4.320 -0.001 0.000 0.274 162 A C 0.308 177.875 177.584 -0.027 0.000 1.115 162 A CA 0.413 52.385 52.037 -0.108 0.000 0.792 162 A CB -1.043 17.939 19.000 -0.030 0.000 1.053 162 A HN 0.939 nan 8.150 nan 0.000 0.515 163 Y N -0.625 119.644 120.300 -0.052 0.000 4.907 163 Y HA -0.378 4.172 4.550 -0.001 0.000 0.246 163 Y C 1.899 177.712 175.900 -0.146 0.000 0.968 163 Y CA 0.968 59.010 58.100 -0.097 0.000 1.961 163 Y CB -2.009 36.402 38.460 -0.081 0.000 1.487 163 Y HN 0.845 nan 8.280 nan 0.000 0.575 164 A N -0.005 122.833 122.820 0.030 0.000 1.902 164 A HA -0.211 4.109 4.320 -0.001 0.000 0.217 164 A C 2.016 179.652 177.584 0.086 0.000 1.181 164 A CA 2.157 54.265 52.037 0.118 0.000 0.623 164 A CB -0.395 18.756 19.000 0.253 0.000 0.818 164 A HN 0.475 nan 8.150 nan 0.000 0.443 165 D N -0.390 120.028 120.400 0.031 0.000 2.117 165 D HA -0.102 4.537 4.640 -0.001 0.000 0.197 165 D C 1.938 178.232 176.300 -0.010 0.000 0.987 165 D CA 1.534 55.545 54.000 0.018 0.000 0.829 165 D CB -0.293 40.509 40.800 0.004 0.000 0.961 165 D HN 0.526 nan 8.370 nan 0.000 0.460 166 E N 0.014 120.172 120.200 -0.068 0.000 2.072 166 E HA -0.088 4.261 4.350 -0.001 0.000 0.191 166 E C 2.311 178.695 176.600 -0.360 0.000 0.985 166 E CA 0.315 56.598 56.400 -0.196 0.000 0.801 166 E CB -0.226 29.316 29.700 -0.264 0.000 0.750 166 E HN 0.061 nan 8.360 nan 0.000 0.452 167 V N 1.178 120.879 119.914 -0.355 0.000 2.255 167 V HA -0.274 3.846 4.120 -0.001 0.000 0.247 167 V C 2.217 178.329 176.094 0.030 0.000 1.051 167 V CA 1.779 63.995 62.300 -0.141 0.000 1.018 167 V CB -0.425 31.387 31.823 -0.019 0.000 0.641 167 V HN 0.197 nan 8.190 nan 0.000 0.445 168 R N 0.401 120.941 120.500 0.066 0.000 2.096 168 R HA -0.064 4.276 4.340 -0.001 0.000 0.235 168 R C 2.354 178.697 176.300 0.072 0.000 1.127 168 R CA 1.575 57.717 56.100 0.069 0.000 0.968 168 R CB -1.339 28.997 30.300 0.060 0.000 0.861 168 R HN 0.554 nan 8.270 nan 0.000 0.440 169 A N 1.404 124.266 122.820 0.070 0.000 1.933 169 A HA -0.164 4.156 4.320 -0.001 0.000 0.218 169 A C 1.689 179.384 177.584 0.185 0.000 1.175 169 A CA 1.702 53.802 52.037 0.104 0.000 0.628 169 A CB -0.329 18.725 19.000 0.089 0.000 0.814 169 A HN 0.142 nan 8.150 nan 0.000 0.444 170 D N -0.256 120.277 120.400 0.221 0.000 2.117 170 D HA -0.112 4.528 4.640 -0.001 0.000 0.197 170 D C 1.985 178.593 176.300 0.513 0.000 0.987 170 D CA 1.450 55.685 54.000 0.392 0.000 0.829 170 D CB -0.291 40.706 40.800 0.328 0.000 0.961 170 D HN 0.651 nan 8.370 nan 0.000 0.460 171 E N 0.192 120.555 120.200 0.272 0.000 2.072 171 E HA -0.142 4.208 4.350 -0.001 0.000 0.191 171 E C 2.129 178.781 176.600 0.086 0.000 0.985 171 E CA 0.429 56.913 56.400 0.140 0.000 0.801 171 E CB 0.056 29.734 29.700 -0.037 0.000 0.750 171 E HN 0.137 nan 8.360 nan 0.000 0.452 172 R N 1.315 121.869 120.500 0.090 0.000 2.094 172 R HA -0.260 4.080 4.340 -0.001 0.000 0.239 172 R C 2.231 178.575 176.300 0.074 0.000 1.137 172 R CA 2.029 58.165 56.100 0.060 0.000 0.943 172 R CB -0.128 30.210 30.300 0.064 0.000 0.850 172 R HN 0.020 nan 8.270 nan 0.000 0.433 173 E N 0.133 120.432 120.200 0.165 0.000 2.085 173 E HA -0.187 4.162 4.350 -0.001 0.000 0.194 173 E C 1.733 178.322 176.600 -0.017 0.000 0.994 173 E CA 1.836 58.347 56.400 0.185 0.000 0.801 173 E CB -0.254 29.698 29.700 0.419 0.000 0.743 173 E HN 0.490 nan 8.360 nan 0.000 0.453 174 A N 0.733 123.457 122.820 -0.160 0.000 1.877 174 A HA -0.096 4.224 4.320 -0.001 0.000 0.216 174 A C 2.463 179.854 177.584 -0.322 0.000 1.186 174 A CA 2.196 53.859 52.037 -0.622 0.000 0.620 174 A CB -1.131 17.536 19.000 -0.556 0.000 0.822 174 A HN 0.412 nan 8.150 nan 0.000 0.443 175 A N -0.873 121.865 122.820 -0.136 0.000 1.902 175 A HA -0.230 4.090 4.320 -0.001 0.000 0.217 175 A C 2.125 179.649 177.584 -0.099 0.000 1.181 175 A CA 1.765 53.741 52.037 -0.101 0.000 0.623 175 A CB -0.597 18.367 19.000 -0.060 0.000 0.818 175 A HN 0.650 nan 8.150 nan 0.000 0.443 176 Q N -0.653 119.107 119.800 -0.066 0.000 2.124 176 Q HA -0.003 4.337 4.340 -0.001 0.000 0.202 176 Q C 1.632 177.601 176.000 -0.051 0.000 0.977 176 Q CA 1.114 56.894 55.803 -0.038 0.000 0.850 176 Q CB -0.236 28.504 28.738 0.002 0.000 0.901 176 Q HN 0.664 nan 8.270 nan 0.000 0.429 177 L N -0.872 120.297 121.223 -0.089 0.000 2.610 177 L HA 0.082 4.422 4.340 -0.001 0.000 0.232 177 L C 1.141 177.949 176.870 -0.104 0.000 1.149 177 L CA 0.476 55.290 54.840 -0.044 0.000 0.872 177 L CB -0.084 41.993 42.059 0.030 0.000 0.992 177 L HN 0.461 nan 8.230 nan 0.000 0.447 178 G N -0.296 108.388 108.800 -0.193 0.000 2.175 178 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.244 178 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.244 178 G C 0.430 175.096 174.900 -0.391 0.000 0.982 178 G CA -0.046 44.926 45.100 -0.213 0.000 0.641 178 G HN 0.486 nan 8.290 nan 0.000 0.527 179 A N 0.713 123.088 122.820 -0.742 0.000 2.454 179 A HA 0.649 4.969 4.320 -0.001 0.000 0.260 179 A C 1.356 178.707 177.584 -0.388 0.000 1.106 179 A CA 1.569 53.022 52.037 -0.974 0.000 0.780 179 A CB 0.273 18.239 19.000 -1.722 0.000 1.044 179 A HN 1.552 nan 8.150 nan 0.000 0.498 180 T N -0.326 114.074 114.554 -0.256 0.000 3.091 180 T HA 0.533 4.883 4.350 -0.001 0.000 0.277 180 T C 0.474 175.181 174.700 0.012 0.000 0.996 180 T CA 0.353 62.439 62.100 -0.023 0.000 0.897 180 T CB -0.021 68.835 68.868 -0.020 0.000 1.109 180 T HN 1.528 nan 8.240 nan 0.000 0.534 181 G N 0.807 109.476 108.800 -0.218 0.000 2.698 181 G HA2 0.586 4.545 3.960 -0.001 0.000 0.293 181 G HA3 0.586 4.545 3.960 -0.001 0.000 0.293 181 G C -1.315 173.358 174.900 -0.378 0.000 1.437 181 G CA -0.304 44.671 45.100 -0.208 0.000 0.852 181 G HN 0.778 nan 8.290 nan 0.000 0.499 182 V N -1.589 118.163 119.914 -0.269 0.000 3.046 182 V HA 0.918 5.038 4.120 -0.001 0.000 0.316 182 V C -2.422 173.735 176.094 0.106 0.000 1.104 182 V CA -2.521 59.693 62.300 -0.144 0.000 1.006 182 V CB 2.064 33.753 31.823 -0.222 0.000 1.058 182 V HN 0.711 nan 8.190 nan 0.000 0.440 183 P HA 0.387 nan 4.420 nan 0.000 0.274 183 P C -1.403 175.977 177.300 0.132 0.000 1.231 183 P CA 0.057 63.211 63.100 0.089 0.000 0.790 183 P CB 0.955 32.734 31.700 0.132 0.000 0.951 184 F N 2.564 122.387 119.950 -0.212 0.000 2.562 184 F HA 0.529 5.056 4.527 -0.000 0.000 0.319 184 F C -1.828 173.925 175.800 -0.079 0.000 1.154 184 F CA -1.186 56.792 58.000 -0.037 0.000 0.931 184 F CB 0.993 39.934 39.000 -0.098 0.000 1.198 184 F HN 0.084 nan 8.300 nan 0.000 0.444 185 F N 5.767 125.532 119.950 -0.308 0.000 2.467 185 F HA 0.682 5.209 4.527 -0.001 0.000 0.336 185 F C -0.651 174.890 175.800 -0.430 0.000 1.123 185 F CA -1.233 56.606 58.000 -0.269 0.000 0.964 185 F CB 1.974 40.899 39.000 -0.126 0.000 1.136 185 F HN 0.132 nan 8.300 nan 0.000 0.447 186 V N 5.087 124.943 119.914 -0.097 0.000 2.407 186 V HA 0.386 4.506 4.120 -0.001 0.000 0.291 186 V C -0.651 175.478 176.094 0.057 0.000 1.018 186 V CA -0.656 61.603 62.300 -0.069 0.000 0.842 186 V CB 1.600 33.427 31.823 0.007 0.000 0.996 186 V HN 0.471 nan 8.190 nan 0.000 0.426 187 L N 4.398 125.682 121.223 0.101 0.000 2.276 187 L HA 0.556 4.896 4.340 -0.001 0.000 0.286 187 L C 0.562 177.521 176.870 0.149 0.000 1.024 187 L CA 0.082 54.999 54.840 0.128 0.000 0.826 187 L CB 0.616 42.757 42.059 0.136 0.000 1.211 187 L HN 0.733 nan 8.230 nan 0.000 0.422 188 D N 2.552 123.024 120.400 0.119 0.000 2.945 188 D HA -0.230 4.409 4.640 -0.001 0.000 0.225 188 D C 0.527 176.882 176.300 0.091 0.000 1.158 188 D CA 0.473 54.535 54.000 0.103 0.000 0.805 188 D CB -0.290 40.576 40.800 0.110 0.000 1.098 188 D HN 0.601 nan 8.370 nan 0.000 0.426 189 R N -3.119 117.438 120.500 0.095 0.000 3.701 189 R HA -0.257 4.082 4.340 -0.001 0.000 0.276 189 R C 1.071 177.403 176.300 0.052 0.000 1.150 189 R CA 1.319 57.468 56.100 0.082 0.000 0.763 189 R CB -2.220 28.126 30.300 0.077 0.000 1.147 189 R HN 0.522 nan 8.270 nan 0.000 0.489 190 A N -1.562 121.298 122.820 0.067 0.000 2.026 190 A HA 0.266 4.586 4.320 -0.001 0.000 0.198 190 A C 0.012 177.486 177.584 -0.184 0.000 1.390 190 A CA 0.280 52.300 52.037 -0.029 0.000 0.915 190 A CB 0.585 19.621 19.000 0.060 0.000 0.974 190 A HN 0.163 nan 8.150 nan 0.000 0.477 191 Y N -0.228 120.091 120.300 0.031 0.000 2.376 191 Y HA 0.560 5.109 4.550 -0.000 0.000 0.340 191 Y C 0.574 176.476 175.900 0.003 0.000 0.965 191 Y CA -0.711 57.406 58.100 0.028 0.000 1.078 191 Y CB 1.970 40.449 38.460 0.032 0.000 1.193 191 Y HN 0.183 nan 8.280 nan 0.000 0.452 192 G N 2.390 111.271 108.800 0.135 0.000 2.335 192 G HA2 0.546 4.506 3.960 -0.001 0.000 0.316 192 G HA3 0.546 4.506 3.960 -0.001 0.000 0.316 192 G C -1.473 173.495 174.900 0.114 0.000 1.129 192 G CA -0.486 44.633 45.100 0.031 0.000 0.899 192 G HN 0.434 nan 8.290 nan 0.000 0.448 193 V N 1.602 121.567 119.914 0.083 0.000 2.448 193 V HA 0.642 4.762 4.120 -0.001 0.000 0.295 193 V C 0.150 176.455 176.094 0.352 0.000 1.025 193 V CA -0.735 61.678 62.300 0.188 0.000 0.859 193 V CB 1.609 33.525 31.823 0.154 0.000 0.988 193 V HN 0.798 nan 8.190 nan 0.000 0.431 194 S N 3.856 119.731 115.700 0.292 0.000 2.503 194 S HA 0.877 5.346 4.470 -0.001 0.000 0.301 194 S C -0.028 174.696 174.600 0.207 0.000 1.087 194 S CA 0.482 58.884 58.200 0.337 0.000 1.042 194 S CB 1.307 64.666 63.200 0.266 0.000 1.043 194 S HN 2.210 nan 8.310 nan 0.000 0.489 195 G N 1.971 110.920 108.800 0.249 0.000 2.781 195 G HA2 0.227 4.187 3.960 -0.001 0.000 0.683 195 G HA3 0.227 4.187 3.960 -0.001 0.000 0.683 195 G C 0.076 175.115 174.900 0.231 0.000 1.390 195 G CA -0.382 44.795 45.100 0.128 0.000 0.850 195 G HN 1.802 nan 8.290 nan 0.000 0.557 196 A N 1.332 124.230 122.820 0.129 0.000 3.026 196 A HA 0.497 4.817 4.320 -0.001 0.000 0.272 196 A C 1.070 178.649 177.584 -0.009 0.000 1.782 196 A CA 0.430 52.611 52.037 0.241 0.000 1.451 196 A CB -0.270 18.993 19.000 0.438 0.000 1.081 196 A HN 0.620 nan 8.150 nan 0.000 0.611 197 Q N 1.083 120.752 119.800 -0.218 0.000 2.454 197 Q HA 0.150 4.490 4.340 -0.001 0.000 0.247 197 Q C -2.242 173.541 176.000 -0.362 0.000 1.028 197 Q CA -1.407 54.097 55.803 -0.498 0.000 0.910 197 Q CB -0.112 28.023 28.738 -1.005 0.000 1.276 197 Q HN 0.356 nan 8.270 nan 0.000 0.489 198 P HA -0.065 nan 4.420 nan 0.000 0.266 198 P C -0.079 177.153 177.300 -0.114 0.000 1.193 198 P CA 0.417 63.434 63.100 -0.139 0.000 0.770 198 P CB 0.406 32.026 31.700 -0.132 0.000 0.836 199 A N 3.365 126.206 122.820 0.034 0.000 2.024 199 A HA -0.235 4.085 4.320 -0.001 0.000 0.220 199 A C 1.876 179.475 177.584 0.026 0.000 1.164 199 A CA 1.518 53.626 52.037 0.117 0.000 0.643 199 A CB -0.856 18.178 19.000 0.057 0.000 0.806 199 A HN 0.470 nan 8.150 nan 0.000 0.451 200 E N -0.069 120.105 120.200 -0.044 0.000 2.038 200 E HA -0.181 4.169 4.350 -0.001 0.000 0.195 200 E C 2.291 178.833 176.600 -0.097 0.000 1.000 200 E CA 1.900 58.262 56.400 -0.063 0.000 0.803 200 E CB -1.101 28.557 29.700 -0.069 0.000 0.750 200 E HN 0.697 nan 8.360 nan 0.000 0.448 201 V N -1.613 118.190 119.914 -0.185 0.000 2.719 201 V HA -0.097 4.022 4.120 -0.001 0.000 0.252 201 V C 2.118 178.059 176.094 -0.255 0.000 1.065 201 V CA 1.076 63.231 62.300 -0.242 0.000 1.086 201 V CB -0.816 30.810 31.823 -0.328 0.000 0.700 201 V HN -0.080 nan 8.190 nan 0.000 0.467 202 F N 1.829 121.689 119.950 -0.150 0.000 2.113 202 F HA -0.044 4.482 4.527 -0.001 0.000 0.297 202 F C 2.759 178.439 175.800 -0.199 0.000 1.103 202 F CA 1.802 59.695 58.000 -0.179 0.000 1.248 202 F CB -1.507 37.384 39.000 -0.183 0.000 0.999 202 F HN 0.068 nan 8.300 nan 0.000 0.475 203 T N -0.385 114.180 114.554 0.018 0.000 2.635 203 T HA -0.261 4.089 4.350 -0.001 0.000 0.267 203 T C 1.972 176.637 174.700 -0.059 0.000 1.040 203 T CA 1.824 63.897 62.100 -0.046 0.000 1.156 203 T CB -0.343 68.521 68.868 -0.008 0.000 0.863 203 T HN 0.307 nan 8.240 nan 0.000 0.430 204 Q N 0.063 119.830 119.800 -0.054 0.000 2.167 204 Q HA 0.020 4.359 4.340 -0.001 0.000 0.202 204 Q C 2.646 178.579 176.000 -0.112 0.000 0.970 204 Q CA 1.190 56.956 55.803 -0.062 0.000 0.855 204 Q CB -0.232 28.467 28.738 -0.066 0.000 0.911 204 Q HN 0.549 nan 8.270 nan 0.000 0.438 205 A N 0.943 123.688 122.820 -0.125 0.000 1.858 205 A HA -0.167 4.153 4.320 -0.001 0.000 0.216 205 A C 2.061 179.532 177.584 -0.188 0.000 1.190 205 A CA 1.048 52.987 52.037 -0.163 0.000 0.617 205 A CB -0.751 18.216 19.000 -0.056 0.000 0.827 205 A HN 0.288 nan 8.150 nan 0.000 0.443 206 L N -0.664 120.422 121.223 -0.228 0.000 2.043 206 L HA -0.226 4.113 4.340 -0.001 0.000 0.212 206 L C 2.804 179.500 176.870 -0.290 0.000 1.075 206 L CA 1.969 56.518 54.840 -0.486 0.000 0.752 206 L CB -0.856 40.507 42.059 -1.160 0.000 0.891 206 L HN 0.365 nan 8.230 nan 0.000 0.432 207 T N -1.614 112.892 114.554 -0.079 0.000 2.812 207 T HA -0.137 4.213 4.350 -0.001 0.000 0.264 207 T C 1.936 176.740 174.700 0.174 0.000 1.042 207 T CA 0.871 63.123 62.100 0.254 0.000 1.140 207 T CB -0.028 68.972 68.868 0.220 0.000 0.870 207 T HN 0.279 nan 8.240 nan 0.000 0.445 208 Q N 0.797 120.586 119.800 -0.018 0.000 2.123 208 Q HA 0.123 4.463 4.340 -0.001 0.000 0.199 208 Q C 2.692 178.618 176.000 -0.123 0.000 0.966 208 Q CA 1.305 57.044 55.803 -0.108 0.000 0.845 208 Q CB -0.660 27.903 28.738 -0.292 0.000 0.907 208 Q HN 0.546 nan 8.270 nan 0.000 0.439 209 A N 1.112 123.825 122.820 -0.177 0.000 1.858 209 A HA -0.182 4.138 4.320 -0.001 0.000 0.216 209 A C 1.871 179.548 177.584 0.154 0.000 1.190 209 A CA 1.187 53.223 52.037 -0.002 0.000 0.617 209 A CB -1.185 17.835 19.000 0.034 0.000 0.827 209 A HN 0.590 nan 8.150 nan 0.000 0.443 210 W N 0.727 122.052 121.300 0.042 0.000 2.333 210 W HA -0.177 4.483 4.660 -0.001 0.000 0.316 210 W C 2.140 178.693 176.519 0.056 0.000 1.215 210 W CA 2.064 59.470 57.345 0.101 0.000 1.278 210 W CB -0.702 28.931 29.460 0.289 0.000 1.154 210 W HN 0.365 nan 8.180 nan 0.000 0.486 211 G N 0.226 109.211 108.800 0.309 0.000 2.432 211 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.219 211 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.219 211 G C 1.176 176.114 174.900 0.064 0.000 1.135 211 G CA 0.926 46.141 45.100 0.192 0.000 0.767 211 G HN 0.420 nan 8.290 nan 0.000 0.550 212 E N -0.190 120.049 120.200 0.065 0.000 2.474 212 E HA 0.112 4.462 4.350 -0.001 0.000 0.195 212 E C 0.366 176.979 176.600 0.022 0.000 1.039 212 E CA -0.455 55.984 56.400 0.065 0.000 0.881 212 E CB 0.324 30.111 29.700 0.146 0.000 0.970 212 E HN 0.354 nan 8.360 nan 0.000 0.486 213 R N 1.847 122.315 120.500 -0.052 0.000 2.421 213 R HA 0.063 4.402 4.340 -0.001 0.000 0.305 213 R C 0.354 176.598 176.300 -0.093 0.000 1.039 213 R CA 0.160 56.204 56.100 -0.094 0.000 1.003 213 R CB -0.090 30.085 30.300 -0.209 0.000 0.959 213 R HN -0.007 nan 8.270 nan 0.000 0.427 214 T N 0.934 115.455 114.554 -0.055 0.000 2.899 214 T HA 0.369 4.719 4.350 -0.001 0.000 0.284 214 T C -1.698 172.967 174.700 -0.059 0.000 1.004 214 T CA -1.810 60.261 62.100 -0.047 0.000 1.043 214 T CB 0.905 69.759 68.868 -0.023 0.000 1.013 214 T HN 0.259 nan 8.240 nan 0.000 0.518 215 P HA 0.182 nan 4.420 nan 0.000 0.270 215 P C -0.137 177.140 177.300 -0.038 0.000 1.221 215 P CA -0.466 62.603 63.100 -0.051 0.000 0.788 215 P CB 0.271 31.948 31.700 -0.037 0.000 0.904 216 L N 0.931 122.133 121.223 -0.035 0.000 2.467 216 L HA 0.103 4.442 4.340 -0.001 0.000 0.270 216 L C 0.834 177.694 176.870 -0.016 0.000 1.205 216 L CA 0.112 54.937 54.840 -0.024 0.000 0.828 216 L CB 0.033 42.079 42.059 -0.021 0.000 1.101 216 L HN 0.277 nan 8.230 nan 0.000 0.479 217 K N 2.791 123.184 120.400 -0.012 0.000 2.234 217 K HA 0.496 4.816 4.320 -0.001 0.000 0.277 217 K C -0.882 175.715 176.600 -0.005 0.000 1.038 217 K CA -0.237 56.045 56.287 -0.008 0.000 0.888 217 K CB 1.126 33.622 32.500 -0.006 0.000 1.091 217 K HN 0.307 nan 8.250 nan 0.000 0.467 218 L N 3.890 125.111 121.223 -0.004 0.000 2.379 218 L HA 0.520 4.859 4.340 -0.001 0.000 0.269 218 L C -0.322 176.548 176.870 -0.001 0.000 1.084 218 L CA -0.651 54.187 54.840 -0.003 0.000 0.802 218 L CB 0.812 42.869 42.059 -0.003 0.000 1.175 218 L HN 0.475 nan 8.230 nan 0.000 0.448 219 I N 1.124 121.695 120.570 0.000 0.000 2.466 219 I HA 0.409 4.579 4.170 -0.001 0.000 0.289 219 I C -0.778 175.340 176.117 0.002 0.000 1.026 219 I CA -0.180 61.121 61.300 0.001 0.000 1.078 219 I CB 1.869 39.870 38.000 0.002 0.000 1.249 219 I HN 0.497 nan 8.210 nan 0.000 0.429 225 E N 1.086 121.288 120.200 0.004 0.000 2.480 225 E HA 0.493 4.843 4.350 -0.001 0.000 0.258 225 E C 0.080 176.683 176.600 0.004 0.000 0.984 225 E CA 1.029 57.431 56.400 0.004 0.000 0.930 225 E CB 0.790 30.492 29.700 0.004 0.000 0.936 225 E HN 0.843 nan 8.360 nan 0.000 0.466 226 A N 2.535 125.358 122.820 0.004 0.000 2.569 226 A HA 0.637 4.957 4.320 -0.001 0.000 0.290 226 A C -1.162 176.425 177.584 0.004 0.000 1.136 226 A CA -0.786 51.254 52.037 0.004 0.000 0.710 226 A CB 1.251 20.254 19.000 0.004 0.000 1.303 226 A HN 0.669 nan 8.150 nan 0.000 0.413 227 c N 0.390 118.993 118.600 0.005 0.000 2.329 227 c HA 0.896 5.466 4.570 -0.001 0.000 0.329 227 c C 0.947 175.040 174.090 0.005 0.000 1.275 227 c CA 0.213 56.545 56.329 0.005 0.000 1.726 227 c CB 0.369 42.882 42.510 0.005 0.000 2.291 227 c HN 1.230 nan 8.230 nan 0.000 0.514 228 G N 2.600 111.403 108.800 0.005 0.000 2.921 228 G HA2 0.612 4.572 3.960 -0.001 0.000 0.291 228 G HA3 0.612 4.572 3.960 -0.001 0.000 0.291 228 G C -2.420 172.483 174.900 0.005 0.000 1.370 228 G CA -0.646 44.457 45.100 0.005 0.000 0.847 228 G HN 0.280 nan 8.290 nan 0.000 0.532 229 P HA 0.005 nan 4.420 nan 0.000 0.218 229 P C 0.286 177.588 177.300 0.004 0.000 1.148 229 P CA 1.148 64.251 63.100 0.004 0.000 0.822 229 P CB 0.352 32.054 31.700 0.004 0.000 0.784 230 D N -0.857 119.545 120.400 0.004 0.000 3.123 230 D HA 0.380 5.020 4.640 -0.001 0.000 0.305 230 D C 0.931 177.233 176.300 0.004 0.000 1.373 230 D CA 0.197 54.199 54.000 0.004 0.000 0.889 230 D CB -0.385 40.417 40.800 0.003 0.000 1.070 230 D HN 0.049 nan 8.370 nan 0.000 0.494 231 G N -0.197 108.605 108.800 0.004 0.000 2.632 231 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.224 231 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.224 231 G C -0.063 174.840 174.900 0.004 0.000 1.341 231 G CA -0.313 44.789 45.100 0.004 0.000 0.880 231 G HN 0.412 nan 8.290 nan 0.000 0.566 232 c N 0.576 119.178 118.600 0.004 0.000 2.397 232 c HA 0.896 5.466 4.570 -0.001 0.000 0.343 232 c C 1.300 175.393 174.090 0.003 0.000 1.188 232 c CA 0.249 56.580 56.329 0.004 0.000 1.992 232 c CB 0.730 43.243 42.510 0.004 0.000 2.358 232 c HN 1.711 nan 8.230 nan 0.000 0.518 233 A N 1.153 123.975 122.820 0.004 0.000 2.366 233 A HA 0.519 4.838 4.320 -0.001 0.000 0.249 233 A C 0.519 178.105 177.584 0.003 0.000 1.084 233 A CA 0.161 52.200 52.037 0.003 0.000 0.794 233 A CB 0.138 19.140 19.000 0.003 0.000 1.034 233 A HN 1.784 nan 8.150 nan 0.000 0.491 234 V N -1.418 118.498 119.914 0.003 0.000 3.157 234 V HA 0.228 4.348 4.120 -0.001 0.000 0.361 234 V C -1.378 174.717 176.094 0.003 0.000 1.421 234 V CA -0.216 62.086 62.300 0.003 0.000 1.213 234 V CB -0.893 30.932 31.823 0.003 0.000 1.164 234 V HN 0.698 nan 8.190 nan 0.000 0.559 235 P HA 0.150 nan 4.420 nan 0.000 0.210 235 P C 1.303 178.605 177.300 0.002 0.000 1.191 235 P CA 1.724 64.825 63.100 0.002 0.000 0.917 235 P CB -0.273 31.429 31.700 0.003 0.000 0.778 236 G N 0.000 108.801 108.800 0.002 0.000 5.446 236 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 236 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 236 G CA 0.000 45.101 45.100 0.002 0.000 0.502 236 G HN 0.000 nan 8.290 nan 0.000 0.925