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 1ssd_1_A DATA FIRST_RESID 2 DATA SEQUENCE APRKFFVGGN WKMNGDKKSL GELIHTLNGA KLSADTEVVC GAPSIYLDFA DATA SEQUENCE RQKLDAKIGV AAQNCYKVPK GAFTGEISPA MIKDIGAAWV ILGHSERRHV DATA SEQUENCE FGESDELIGQ KVAHALAEGL GVIACIGEKL DEREAGITEK VVFEQTKAIA DATA SEQUENCE DNVKDWSKVV LAYEPVWAIG TGYSLTPQQA QEVHEKLRGW LKSHVSDAVA DATA SEQUENCE QSTRIIYGGS VTGGNCKELA SQHDVDGFLV GGASLKPEFV DIINAKH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.590 177.584 0.010 0.000 1.274 2 A CA 0.000 52.044 52.037 0.011 0.000 0.836 2 A CB 0.000 19.007 19.000 0.012 0.000 0.831 3 P HA 0.533 nan 4.420 nan 0.000 0.275 3 P C -0.853 176.455 177.300 0.014 0.000 1.266 3 P CA -0.134 62.970 63.100 0.007 0.000 0.793 3 P CB 0.374 32.081 31.700 0.012 0.000 1.074 4 R N -0.120 120.388 120.500 0.013 0.000 2.589 4 R HA 0.399 4.738 4.340 -0.002 0.000 0.293 4 R C 0.147 176.485 176.300 0.064 0.000 0.963 4 R CA -0.962 55.155 56.100 0.029 0.000 0.905 4 R CB 1.655 31.956 30.300 0.001 0.000 1.144 4 R HN 0.382 nan 8.270 nan 0.000 0.459 5 K N 2.175 122.627 120.400 0.087 0.000 2.451 5 K HA 0.007 4.325 4.320 -0.002 0.000 0.280 5 K C -0.432 176.269 176.600 0.169 0.000 1.020 5 K CA 0.111 56.475 56.287 0.128 0.000 1.008 5 K CB 0.408 32.989 32.500 0.135 0.000 0.917 5 K HN 0.400 nan 8.250 nan 0.000 0.478 6 F N 4.138 124.101 119.950 0.022 0.000 2.572 6 F HA 0.088 4.614 4.527 -0.002 0.000 0.370 6 F C -0.334 175.505 175.800 0.064 0.000 1.103 6 F CA 0.161 58.166 58.000 0.008 0.000 1.286 6 F CB 0.325 39.308 39.000 -0.027 0.000 1.105 6 F HN 0.402 nan 8.300 nan 0.000 0.583 7 F N 6.211 125.809 119.950 -0.587 0.000 2.547 7 F HA 0.634 5.159 4.527 -0.002 0.000 0.316 7 F C -1.800 173.724 175.800 -0.461 0.000 1.121 7 F CA -0.809 56.961 58.000 -0.383 0.000 0.911 7 F CB 1.472 40.295 39.000 -0.294 0.000 1.179 7 F HN 0.108 nan 8.300 nan 0.000 0.443 8 V N 5.368 124.870 119.914 -0.686 0.000 2.488 8 V HA 0.615 4.734 4.120 -0.002 0.000 0.293 8 V C 0.027 175.896 176.094 -0.374 0.000 1.027 8 V CA -0.630 61.486 62.300 -0.306 0.000 0.862 8 V CB 1.404 33.159 31.823 -0.114 0.000 1.008 8 V HN 1.001 nan 8.190 nan 0.000 0.428 9 G N 2.600 111.327 108.800 -0.122 0.000 2.371 9 G HA2 0.629 4.587 3.960 -0.002 0.000 0.326 9 G HA3 0.629 4.587 3.960 -0.002 0.000 0.326 9 G C -0.031 174.914 174.900 0.075 0.000 1.127 9 G CA -0.407 44.647 45.100 -0.076 0.000 0.885 9 G HN 0.968 nan 8.290 nan 0.000 0.477 10 G N 0.531 109.302 108.800 -0.047 0.000 2.422 10 G HA2 0.390 4.348 3.960 -0.002 0.000 0.317 10 G HA3 0.390 4.348 3.960 -0.002 0.000 0.317 10 G C -0.654 174.020 174.900 -0.377 0.000 1.210 10 G CA -0.602 44.311 45.100 -0.311 0.000 0.930 10 G HN 0.521 nan 8.290 nan 0.000 0.468 11 N N 2.480 121.060 118.700 -0.200 0.000 2.589 11 N HA 0.141 4.880 4.740 -0.002 0.000 0.232 11 N C 0.656 176.158 175.510 -0.013 0.000 1.015 11 N CA -1.105 51.855 53.050 -0.149 0.000 0.931 11 N CB 0.472 38.928 38.487 -0.051 0.000 1.150 11 N HN 0.531 nan 8.380 nan 0.000 0.512 12 W N 3.453 124.682 121.300 -0.118 0.000 2.525 12 W HA 0.063 4.722 4.660 -0.001 0.000 0.259 12 W C 1.099 177.577 176.519 -0.068 0.000 1.253 12 W CA -0.195 57.089 57.345 -0.102 0.000 1.262 12 W CB -0.655 28.762 29.460 -0.071 0.000 1.122 12 W HN 0.518 nan 8.180 nan 0.000 0.607 13 K N -1.285 119.184 120.400 0.115 0.000 1.987 13 K HA -0.338 3.981 4.320 -0.002 0.000 0.206 13 K C 0.434 177.089 176.600 0.091 0.000 1.587 13 K CA 1.467 57.776 56.287 0.035 0.000 0.589 13 K CB -1.544 30.953 32.500 -0.005 0.000 0.682 13 K HN 0.026 nan 8.250 nan 0.000 0.876 14 M N 2.569 122.209 119.600 0.068 0.000 3.561 14 M HA 0.118 4.596 4.480 -0.002 0.000 0.230 14 M C -1.116 175.231 176.300 0.080 0.000 1.387 14 M CA 0.055 55.403 55.300 0.079 0.000 1.570 14 M CB -0.287 32.350 32.600 0.062 0.000 1.057 14 M HN 0.268 nan 8.290 nan 0.000 0.607 15 N N 1.161 119.921 118.700 0.100 0.000 2.242 15 N HA 0.787 5.526 4.740 -0.002 0.000 0.292 15 N C -0.704 174.825 175.510 0.031 0.000 1.125 15 N CA -0.012 53.065 53.050 0.046 0.000 0.783 15 N CB 2.302 40.789 38.487 0.000 0.000 1.558 15 N HN 0.624 nan 8.380 nan 0.000 0.472 16 G N 1.077 109.858 108.800 -0.031 0.000 2.515 16 G HA2 0.026 3.984 3.960 -0.002 0.000 0.686 16 G HA3 0.026 3.984 3.960 -0.002 0.000 0.686 16 G C -1.756 173.064 174.900 -0.134 0.000 1.274 16 G CA -0.683 44.333 45.100 -0.140 0.000 0.874 16 G HN 0.770 nan 8.290 nan 0.000 0.631 17 D N -1.072 119.162 120.400 -0.275 0.000 2.732 17 D HA 0.594 5.232 4.640 -0.002 0.000 0.292 17 D C 1.208 177.158 176.300 -0.584 0.000 1.135 17 D CA -0.743 53.039 54.000 -0.363 0.000 1.071 17 D CB 0.744 41.472 40.800 -0.120 0.000 1.457 17 D HN 0.461 nan 8.370 nan 0.000 0.547 18 K N -0.552 119.507 120.400 -0.567 0.000 2.063 18 K HA -0.199 4.119 4.320 -0.002 0.000 0.208 18 K C 1.754 178.181 176.600 -0.289 0.000 1.048 18 K CA 1.557 57.452 56.287 -0.654 0.000 0.928 18 K CB -0.124 32.008 32.500 -0.613 0.000 0.713 18 K HN 0.411 nan 8.250 nan 0.000 0.442 19 K N 1.072 121.361 120.400 -0.185 0.000 2.025 19 K HA -0.132 4.187 4.320 -0.002 0.000 0.207 19 K C 2.188 178.738 176.600 -0.082 0.000 1.049 19 K CA 2.017 58.252 56.287 -0.087 0.000 0.933 19 K CB -0.103 32.355 32.500 -0.070 0.000 0.714 19 K HN 0.117 nan 8.250 nan 0.000 0.438 20 S N 0.278 115.896 115.700 -0.137 0.000 2.414 20 S HA -0.022 4.447 4.470 -0.002 0.000 0.227 20 S C 2.026 176.506 174.600 -0.201 0.000 1.022 20 S CA 0.592 58.701 58.200 -0.151 0.000 0.958 20 S CB -0.395 62.708 63.200 -0.162 0.000 0.797 20 S HN 0.328 nan 8.310 nan 0.000 0.493 21 L N 1.302 122.381 121.223 -0.240 0.000 2.156 21 L HA 0.115 4.454 4.340 -0.002 0.000 0.208 21 L C 2.922 179.769 176.870 -0.039 0.000 1.095 21 L CA 0.979 55.657 54.840 -0.270 0.000 0.770 21 L CB -1.024 40.880 42.059 -0.258 0.000 0.914 21 L HN 0.531 nan 8.230 nan 0.000 0.439 22 G N -0.429 108.445 108.800 0.122 0.000 2.422 22 G HA2 -0.229 3.729 3.960 -0.002 0.000 0.218 22 G HA3 -0.229 3.729 3.960 -0.002 0.000 0.218 22 G C 1.446 176.398 174.900 0.087 0.000 1.146 22 G CA 0.425 45.640 45.100 0.191 0.000 0.769 22 G HN 0.360 nan 8.290 nan 0.000 0.547 23 E N -0.529 119.683 120.200 0.020 0.000 2.072 23 E HA -0.072 4.276 4.350 -0.002 0.000 0.191 23 E C 2.376 178.945 176.600 -0.052 0.000 0.985 23 E CA 0.638 57.028 56.400 -0.018 0.000 0.801 23 E CB -0.136 29.527 29.700 -0.062 0.000 0.750 23 E HN 0.337 nan 8.360 nan 0.000 0.452 24 L N 0.942 122.111 121.223 -0.089 0.000 2.046 24 L HA -0.134 4.204 4.340 -0.002 0.000 0.208 24 L C 1.971 178.845 176.870 0.008 0.000 1.077 24 L CA 1.500 56.283 54.840 -0.096 0.000 0.747 24 L CB -0.181 41.725 42.059 -0.254 0.000 0.896 24 L HN 0.112 nan 8.230 nan 0.000 0.432 25 I N -1.056 119.534 120.570 0.033 0.000 2.315 25 I HA -0.317 3.852 4.170 -0.002 0.000 0.248 25 I C 2.489 178.684 176.117 0.131 0.000 1.117 25 I CA 1.541 62.902 61.300 0.102 0.000 1.404 25 I CB -0.448 37.583 38.000 0.051 0.000 1.071 25 I HN 0.486 nan 8.210 nan 0.000 0.419 26 H N 0.040 119.114 119.070 0.007 0.000 2.428 26 H HA -0.126 4.429 4.556 -0.002 0.000 0.296 26 H C 2.150 177.488 175.328 0.016 0.000 1.062 26 H CA 1.405 57.458 56.048 0.007 0.000 1.350 26 H CB 0.316 30.080 29.762 0.002 0.000 1.403 26 H HN 0.160 nan 8.280 nan 0.000 0.533 27 T N 1.219 115.784 114.554 0.020 0.000 2.737 27 T HA -0.096 4.252 4.350 -0.002 0.000 0.265 27 T C 2.185 176.922 174.700 0.062 0.000 1.038 27 T CA 1.136 63.224 62.100 -0.020 0.000 1.144 27 T CB -0.165 68.678 68.868 -0.043 0.000 0.866 27 T HN 0.263 nan 8.240 nan 0.000 0.434 28 L N 1.064 122.347 121.223 0.101 0.000 2.093 28 L HA -0.081 4.258 4.340 -0.002 0.000 0.208 28 L C 2.440 179.364 176.870 0.090 0.000 1.085 28 L CA 0.880 55.787 54.840 0.111 0.000 0.755 28 L CB -0.475 41.685 42.059 0.168 0.000 0.904 28 L HN 0.191 nan 8.230 nan 0.000 0.435 29 N N 0.096 118.860 118.700 0.107 0.000 2.331 29 N HA -0.083 4.655 4.740 -0.002 0.000 0.180 29 N C 1.596 177.152 175.510 0.078 0.000 1.019 29 N CA 1.317 54.417 53.050 0.083 0.000 0.881 29 N CB -0.078 38.454 38.487 0.076 0.000 0.972 29 N HN 0.307 nan 8.380 nan 0.000 0.435 30 G N -1.268 107.596 108.800 0.106 0.000 3.159 30 G HA2 0.415 4.373 3.960 -0.002 0.000 0.232 30 G HA3 0.415 4.373 3.960 -0.002 0.000 0.232 30 G C 0.218 175.151 174.900 0.056 0.000 1.116 30 G CA 0.122 45.274 45.100 0.087 0.000 0.767 30 G HN 0.352 nan 8.290 nan 0.000 0.547 31 A N 0.510 123.358 122.820 0.047 0.000 2.407 31 A HA 0.568 4.886 4.320 -0.002 0.000 0.248 31 A C 0.126 177.722 177.584 0.021 0.000 1.082 31 A CA -0.306 51.748 52.037 0.028 0.000 0.785 31 A CB 0.407 19.420 19.000 0.022 0.000 1.020 31 A HN 0.230 nan 8.150 nan 0.000 0.489 32 K N 1.603 122.013 120.400 0.016 0.000 2.315 32 K HA 0.385 4.703 4.320 -0.002 0.000 0.291 32 K C -0.886 175.723 176.600 0.015 0.000 1.074 32 K CA 0.475 56.773 56.287 0.018 0.000 0.936 32 K CB 0.138 32.651 32.500 0.022 0.000 1.049 32 K HN 0.533 nan 8.250 nan 0.000 0.471 33 L N 1.264 122.493 121.223 0.009 0.000 2.331 33 L HA 0.318 4.657 4.340 -0.002 0.000 0.275 33 L C 0.408 177.284 176.870 0.009 0.000 1.022 33 L CA -0.958 53.883 54.840 0.001 0.000 0.812 33 L CB 1.883 43.931 42.059 -0.019 0.000 1.257 33 L HN 0.443 nan 8.230 nan 0.000 0.435 34 S N 0.807 116.517 115.700 0.016 0.000 2.516 34 S HA 0.170 4.639 4.470 -0.002 0.000 0.282 34 S C 1.052 175.639 174.600 -0.021 0.000 1.286 34 S CA 0.025 58.216 58.200 -0.015 0.000 1.066 34 S CB 1.250 64.437 63.200 -0.021 0.000 0.884 34 S HN 0.724 nan 8.310 nan 0.000 0.491 35 A N 3.560 126.360 122.820 -0.033 0.000 2.015 35 A HA -0.086 4.233 4.320 -0.002 0.000 0.219 35 A C 1.335 178.916 177.584 -0.005 0.000 1.163 35 A CA 1.472 53.499 52.037 -0.017 0.000 0.646 35 A CB -0.323 18.666 19.000 -0.019 0.000 0.806 35 A HN 0.864 nan 8.150 nan 0.000 0.448 36 D N -1.038 119.354 120.400 -0.014 0.000 2.434 36 D HA 0.123 4.762 4.640 -0.002 0.000 0.232 36 D C -0.276 176.060 176.300 0.061 0.000 1.166 36 D CA 0.136 54.143 54.000 0.012 0.000 0.830 36 D CB -0.539 40.253 40.800 -0.013 0.000 0.960 36 D HN 0.041 nan 8.370 nan 0.000 0.497 37 T N 0.285 114.875 114.554 0.061 0.000 2.812 37 T HA 0.236 4.584 4.350 -0.002 0.000 0.282 37 T C -0.775 173.930 174.700 0.008 0.000 0.990 37 T CA -0.723 61.440 62.100 0.106 0.000 0.960 37 T CB 2.039 70.993 68.868 0.144 0.000 0.948 37 T HN 0.115 nan 8.240 nan 0.000 0.438 38 E N 3.386 123.566 120.200 -0.033 0.000 2.089 38 E HA 0.431 4.779 4.350 -0.002 0.000 0.284 38 E C -0.830 175.509 176.600 -0.435 0.000 1.023 38 E CA -0.500 55.820 56.400 -0.133 0.000 0.819 38 E CB 0.496 30.204 29.700 0.013 0.000 1.076 38 E HN 0.311 nan 8.360 nan 0.000 0.396 39 V N 4.625 124.339 119.914 -0.334 0.000 2.547 39 V HA 0.473 4.591 4.120 -0.002 0.000 0.299 39 V C -0.259 175.602 176.094 -0.389 0.000 1.040 39 V CA -0.748 61.325 62.300 -0.379 0.000 0.913 39 V CB 1.737 33.443 31.823 -0.194 0.000 0.992 39 V HN 0.465 nan 8.190 nan 0.000 0.449 40 V N 2.548 122.191 119.914 -0.451 0.000 2.808 40 V HA 0.398 4.517 4.120 -0.002 0.000 0.308 40 V C -0.750 175.177 176.094 -0.278 0.000 1.099 40 V CA -0.465 61.593 62.300 -0.403 0.000 0.920 40 V CB 2.175 33.581 31.823 -0.696 0.000 1.014 40 V HN 0.987 nan 8.190 nan 0.000 0.425 41 C N 3.332 122.459 119.300 -0.287 0.000 2.319 41 C HA 0.715 5.174 4.460 -0.002 0.000 0.323 41 C C 0.943 175.553 174.990 -0.633 0.000 1.277 41 C CA -0.790 57.912 59.018 -0.526 0.000 1.517 41 C CB 0.681 28.077 27.740 -0.573 0.000 2.206 41 C HN 1.094 nan 8.230 nan 0.000 0.486 42 G N 2.757 111.151 108.800 -0.675 0.000 2.448 42 G HA2 0.537 4.495 3.960 -0.002 0.000 0.309 42 G HA3 0.537 4.495 3.960 -0.002 0.000 0.309 42 G C 0.065 174.642 174.900 -0.538 0.000 1.027 42 G CA 0.071 44.903 45.100 -0.448 0.000 1.104 42 G HN 1.102 nan 8.290 nan 0.000 0.428 43 A N 4.973 127.585 122.820 -0.346 0.000 2.295 43 A HA 0.861 5.180 4.320 -0.002 0.000 0.318 43 A C -2.163 175.504 177.584 0.138 0.000 1.134 43 A CA -1.555 50.480 52.037 -0.003 0.000 0.827 43 A CB 0.923 20.016 19.000 0.155 0.000 1.136 43 A HN 0.498 nan 8.150 nan 0.000 0.493 44 P HA 0.000 nan 4.420 nan 0.000 0.266 44 P C 0.985 178.356 177.300 0.118 0.000 1.193 44 P CA 0.588 63.798 63.100 0.183 0.000 0.770 44 P CB 0.559 32.417 31.700 0.264 0.000 0.836 45 S N 2.287 118.004 115.700 0.028 0.000 2.382 45 S HA -0.181 4.288 4.470 -0.002 0.000 0.228 45 S C 1.880 176.466 174.600 -0.023 0.000 1.027 45 S CA 0.829 59.034 58.200 0.008 0.000 0.991 45 S CB -1.307 61.882 63.200 -0.018 0.000 0.823 45 S HN 0.484 nan 8.310 nan 0.000 0.469 46 I N 0.042 120.533 120.570 -0.132 0.000 2.567 46 I HA -0.134 4.034 4.170 -0.002 0.000 0.257 46 I C 0.996 176.943 176.117 -0.283 0.000 1.184 46 I CA 1.272 62.404 61.300 -0.280 0.000 1.451 46 I CB 0.031 37.744 38.000 -0.479 0.000 1.089 46 I HN 0.327 nan 8.210 nan 0.000 0.441 47 Y N -0.919 119.449 120.300 0.112 0.000 2.584 47 Y HA 0.224 4.772 4.550 -0.003 0.000 0.254 47 Y C 1.703 177.756 175.900 0.255 0.000 1.177 47 Y CA -0.556 57.664 58.100 0.200 0.000 1.216 47 Y CB 0.254 38.864 38.460 0.249 0.000 1.172 47 Y HN 0.040 nan 8.280 nan 0.000 0.529 48 L N -0.007 121.374 121.223 0.262 0.000 2.046 48 L HA -0.228 4.110 4.340 -0.002 0.000 0.208 48 L C 2.272 179.252 176.870 0.184 0.000 1.077 48 L CA 1.521 56.476 54.840 0.192 0.000 0.747 48 L CB -0.194 41.932 42.059 0.112 0.000 0.896 48 L HN 0.285 nan 8.230 nan 0.000 0.432 49 D N -0.099 120.411 120.400 0.184 0.000 2.084 49 D HA -0.268 4.371 4.640 -0.002 0.000 0.194 49 D C 2.079 178.501 176.300 0.205 0.000 0.990 49 D CA 1.297 55.393 54.000 0.161 0.000 0.826 49 D CB -0.109 40.776 40.800 0.141 0.000 0.971 49 D HN 0.256 nan 8.370 nan 0.000 0.453 50 F N 1.118 121.146 119.950 0.130 0.000 2.095 50 F HA -0.213 4.313 4.527 -0.002 0.000 0.298 50 F C 2.151 178.029 175.800 0.132 0.000 1.104 50 F CA 2.207 60.287 58.000 0.133 0.000 1.232 50 F CB -0.257 38.851 39.000 0.180 0.000 0.987 50 F HN 0.010 nan 8.300 nan 0.000 0.475 51 A N 0.472 123.356 122.820 0.106 0.000 1.877 51 A HA -0.208 4.110 4.320 -0.002 0.000 0.216 51 A C 2.137 179.702 177.584 -0.031 0.000 1.186 51 A CA 1.780 53.822 52.037 0.010 0.000 0.620 51 A CB -0.822 18.316 19.000 0.230 0.000 0.822 51 A HN 0.426 nan 8.150 nan 0.000 0.443 52 R N 0.003 120.518 120.500 0.026 0.000 2.096 52 R HA -0.120 4.219 4.340 -0.002 0.000 0.235 52 R C 2.194 178.486 176.300 -0.013 0.000 1.127 52 R CA 2.129 58.240 56.100 0.019 0.000 0.968 52 R CB -0.664 29.663 30.300 0.045 0.000 0.861 52 R HN 0.699 nan 8.270 nan 0.000 0.440 53 Q N -0.486 119.294 119.800 -0.034 0.000 2.079 53 Q HA -0.079 4.260 4.340 -0.002 0.000 0.200 53 Q C 1.606 177.550 176.000 -0.093 0.000 0.974 53 Q CA 1.399 57.176 55.803 -0.044 0.000 0.840 53 Q CB 0.107 28.836 28.738 -0.015 0.000 0.898 53 Q HN 0.168 nan 8.270 nan 0.000 0.430 54 K N -0.004 120.278 120.400 -0.197 0.000 2.211 54 K HA 0.102 4.420 4.320 -0.002 0.000 0.201 54 K C 0.675 177.210 176.600 -0.108 0.000 1.052 54 K CA 0.226 56.388 56.287 -0.209 0.000 0.973 54 K CB 0.167 32.410 32.500 -0.427 0.000 0.766 54 K HN 0.189 nan 8.250 nan 0.000 0.466 55 L N 2.491 123.671 121.223 -0.071 0.000 2.397 55 L HA 0.046 4.384 4.340 -0.002 0.000 0.271 55 L C 0.843 177.714 176.870 0.001 0.000 1.148 55 L CA -0.210 54.628 54.840 -0.004 0.000 0.825 55 L CB 0.524 42.601 42.059 0.030 0.000 1.117 55 L HN 0.162 nan 8.230 nan 0.000 0.456 56 D N 1.759 122.167 120.400 0.014 0.000 2.443 56 D HA -0.057 4.581 4.640 -0.002 0.000 0.234 56 D C 0.642 176.954 176.300 0.020 0.000 1.172 56 D CA 0.466 54.474 54.000 0.014 0.000 0.878 56 D CB 1.413 42.225 40.800 0.020 0.000 1.204 56 D HN 0.686 nan 8.370 nan 0.000 0.453 57 A N 4.010 126.842 122.820 0.020 0.000 2.014 57 A HA -0.137 4.182 4.320 -0.002 0.000 0.218 57 A C 1.981 179.587 177.584 0.037 0.000 1.163 57 A CA 1.008 53.062 52.037 0.028 0.000 0.652 57 A CB -0.121 18.894 19.000 0.024 0.000 0.808 57 A HN 0.673 nan 8.150 nan 0.000 0.449 58 K N -0.601 119.817 120.400 0.030 0.000 2.218 58 K HA -0.047 4.272 4.320 -0.002 0.000 0.205 58 K C -0.093 176.524 176.600 0.029 0.000 1.046 58 K CA 0.714 57.019 56.287 0.031 0.000 0.933 58 K CB -0.240 32.273 32.500 0.020 0.000 0.728 58 K HN 0.490 nan 8.250 nan 0.000 0.454 59 I N 0.877 121.464 120.570 0.028 0.000 2.336 59 I HA 0.137 4.306 4.170 -0.002 0.000 0.292 59 I C 0.622 176.757 176.117 0.031 0.000 0.991 59 I CA -0.731 60.578 61.300 0.015 0.000 1.227 59 I CB 1.644 39.660 38.000 0.026 0.000 1.366 59 I HN 0.006 nan 8.210 nan 0.000 0.466 60 G N 5.190 114.001 108.800 0.018 0.000 2.537 60 G HA2 0.554 4.512 3.960 -0.002 0.000 0.273 60 G HA3 0.554 4.512 3.960 -0.002 0.000 0.273 60 G C -0.785 174.132 174.900 0.028 0.000 1.189 60 G CA -0.275 44.882 45.100 0.094 0.000 0.881 60 G HN 0.363 nan 8.290 nan 0.000 0.535 61 V N 0.122 120.104 119.914 0.113 0.000 2.656 61 V HA 0.748 4.866 4.120 -0.002 0.000 0.307 61 V C 0.158 176.322 176.094 0.117 0.000 1.051 61 V CA -0.641 61.679 62.300 0.033 0.000 0.893 61 V CB 1.562 33.404 31.823 0.031 0.000 0.999 61 V HN 1.159 nan 8.190 nan 0.000 0.426 62 A N 3.182 126.010 122.820 0.013 0.000 2.365 62 A HA 0.948 5.266 4.320 -0.002 0.000 0.318 62 A C -0.011 177.587 177.584 0.023 0.000 1.091 62 A CA -0.263 51.823 52.037 0.082 0.000 0.763 62 A CB 1.539 20.560 19.000 0.034 0.000 1.248 62 A HN 1.357 nan 8.150 nan 0.000 0.442 63 A N 0.863 123.721 122.820 0.063 0.000 2.351 63 A HA 0.457 4.776 4.320 -0.002 0.000 0.257 63 A C 0.621 178.220 177.584 0.025 0.000 1.087 63 A CA -0.180 51.880 52.037 0.038 0.000 0.798 63 A CB 0.155 19.183 19.000 0.047 0.000 1.033 63 A HN 0.890 nan 8.150 nan 0.000 0.488 64 Q N -0.281 119.523 119.800 0.006 0.000 2.425 64 Q HA 0.076 4.415 4.340 -0.002 0.000 0.204 64 Q C -0.280 175.725 176.000 0.009 0.000 0.933 64 Q CA 0.396 56.195 55.803 -0.006 0.000 0.939 64 Q CB 0.152 28.873 28.738 -0.029 0.000 1.044 64 Q HN 0.726 nan 8.270 nan 0.000 0.513 65 N N -1.059 117.651 118.700 0.016 0.000 3.545 65 N HA 0.221 4.959 4.740 -0.002 0.000 0.227 65 N C -1.987 173.537 175.510 0.024 0.000 1.380 65 N CA -0.521 52.541 53.050 0.020 0.000 0.892 65 N CB 1.095 39.580 38.487 -0.004 0.000 1.441 65 N HN 0.124 nan 8.380 nan 0.000 0.497 66 C N -0.872 118.447 119.300 0.032 0.000 3.306 66 C HA 0.720 5.179 4.460 -0.002 0.000 0.335 66 C C -1.145 173.884 174.990 0.066 0.000 1.382 66 C CA -1.006 58.037 59.018 0.042 0.000 1.254 66 C CB 0.213 27.978 27.740 0.041 0.000 1.555 66 C HN 0.689 nan 8.230 nan 0.000 0.463 67 Y N 1.625 121.851 120.300 -0.124 0.000 2.496 67 Y HA 0.572 5.121 4.550 -0.001 0.000 0.325 67 Y C 1.608 177.338 175.900 -0.284 0.000 1.271 67 Y CA -0.361 57.608 58.100 -0.217 0.000 1.368 67 Y CB 1.199 39.479 38.460 -0.300 0.000 1.415 67 Y HN 0.863 nan 8.280 nan 0.000 0.527 68 K N 0.617 120.399 120.400 -1.029 0.000 2.374 68 K HA 0.354 4.673 4.320 -0.002 0.000 0.196 68 K C -0.743 175.231 176.600 -1.045 0.000 1.023 68 K CA 0.403 56.172 56.287 -0.863 0.000 1.103 68 K CB -0.193 31.821 32.500 -0.811 0.000 0.848 68 K HN 0.275 nan 8.250 nan 0.000 0.528 69 V N -3.476 115.893 119.914 -0.908 0.000 3.130 69 V HA 0.430 4.549 4.120 -0.002 0.000 0.310 69 V C -2.537 173.344 176.094 -0.355 0.000 1.158 69 V CA -2.084 59.800 62.300 -0.693 0.000 1.029 69 V CB 2.030 33.714 31.823 -0.233 0.000 1.057 69 V HN -0.209 nan 8.190 nan 0.000 0.436 70 P HA 0.131 nan 4.420 nan 0.000 0.224 70 P C -0.152 177.200 177.300 0.086 0.000 1.157 70 P CA 1.021 64.191 63.100 0.118 0.000 0.799 70 P CB 0.076 31.873 31.700 0.161 0.000 0.809 71 K N -2.673 117.785 120.400 0.097 0.000 2.578 71 K HA 0.654 4.972 4.320 -0.002 0.000 0.287 71 K C -0.858 175.862 176.600 0.200 0.000 1.010 71 K CA -0.773 55.588 56.287 0.123 0.000 0.889 71 K CB 1.350 33.902 32.500 0.086 0.000 1.514 71 K HN 0.049 nan 8.250 nan 0.000 0.424 72 G N -0.562 108.360 108.800 0.203 0.000 2.368 72 G HA2 0.354 4.313 3.960 -0.002 0.000 0.302 72 G HA3 0.354 4.313 3.960 -0.002 0.000 0.302 72 G C -1.484 173.436 174.900 0.034 0.000 1.329 72 G CA -0.501 44.715 45.100 0.194 0.000 0.935 72 G HN 0.850 nan 8.290 nan 0.000 0.590 73 A N 0.025 122.661 122.820 -0.307 0.000 2.981 73 A HA 0.634 4.953 4.320 -0.002 0.000 0.280 73 A C -0.626 176.404 177.584 -0.923 0.000 1.743 73 A CA 0.179 51.934 52.037 -0.471 0.000 1.430 73 A CB -1.218 17.541 19.000 -0.402 0.000 1.085 73 A HN 1.039 nan 8.150 nan 0.000 0.597 74 F N 0.692 120.572 119.950 -0.116 0.000 2.809 74 F HA 0.202 4.728 4.527 -0.002 0.000 0.369 74 F C 0.590 176.280 175.800 -0.183 0.000 1.225 74 F CA -0.486 57.385 58.000 -0.215 0.000 1.201 74 F CB 0.981 39.750 39.000 -0.386 0.000 1.527 74 F HN 0.183 nan 8.300 nan 0.000 0.565 75 T N 1.179 115.701 114.554 -0.053 0.000 2.902 75 T HA 0.369 4.717 4.350 -0.002 0.000 0.301 75 T C 1.166 175.835 174.700 -0.051 0.000 1.012 75 T CA 1.448 63.517 62.100 -0.051 0.000 1.151 75 T CB 0.715 69.546 68.868 -0.062 0.000 0.946 75 T HN 1.008 nan 8.240 nan 0.000 0.542 76 G N 2.751 111.522 108.800 -0.049 0.000 2.199 76 G HA2 -0.187 3.771 3.960 -0.002 0.000 0.254 76 G HA3 -0.187 3.771 3.960 -0.002 0.000 0.254 76 G C 0.019 174.877 174.900 -0.071 0.000 0.982 76 G CA -0.240 44.823 45.100 -0.062 0.000 0.632 76 G HN 0.629 nan 8.290 nan 0.000 0.529 77 E N 0.334 120.494 120.200 -0.066 0.000 2.227 77 E HA 0.693 5.042 4.350 -0.002 0.000 0.268 77 E C 0.657 177.246 176.600 -0.019 0.000 0.990 77 E CA -0.418 55.939 56.400 -0.071 0.000 0.856 77 E CB 1.954 31.553 29.700 -0.168 0.000 1.159 77 E HN 0.794 nan 8.360 nan 0.000 0.401 78 I N -2.096 118.474 120.570 0.000 0.000 2.740 78 I HA 0.565 4.734 4.170 -0.002 0.000 0.303 78 I C -0.112 176.031 176.117 0.043 0.000 1.044 78 I CA -0.833 60.480 61.300 0.022 0.000 1.064 78 I CB 2.163 40.172 38.000 0.014 0.000 1.249 78 I HN 0.356 nan 8.210 nan 0.000 0.433 79 S N 2.480 118.210 115.700 0.049 0.000 2.681 79 S HA 0.607 5.075 4.470 -0.002 0.000 0.299 79 S C -2.194 172.449 174.600 0.072 0.000 1.113 79 S CA -1.440 56.795 58.200 0.058 0.000 1.013 79 S CB 1.560 64.800 63.200 0.066 0.000 1.076 79 S HN 0.559 nan 8.310 nan 0.000 0.534 80 P HA -0.040 nan 4.420 nan 0.000 0.219 80 P C 1.422 178.755 177.300 0.055 0.000 1.146 80 P CA 1.662 64.810 63.100 0.079 0.000 0.808 80 P CB -0.185 31.575 31.700 0.100 0.000 0.779 81 A N -1.157 121.709 122.820 0.076 0.000 1.972 81 A HA -0.181 4.137 4.320 -0.002 0.000 0.219 81 A C 2.089 179.695 177.584 0.037 0.000 1.169 81 A CA 1.670 53.736 52.037 0.049 0.000 0.635 81 A CB -1.242 17.796 19.000 0.064 0.000 0.810 81 A HN 0.151 nan 8.150 nan 0.000 0.446 82 M N -1.023 118.603 119.600 0.042 0.000 2.236 82 M HA 0.064 4.542 4.480 -0.002 0.000 0.266 82 M C 1.967 178.287 176.300 0.033 0.000 1.070 82 M CA 1.067 56.389 55.300 0.035 0.000 1.137 82 M CB -0.359 32.263 32.600 0.035 0.000 1.378 82 M HN 0.343 nan 8.290 nan 0.000 0.426 83 I N 0.242 120.833 120.570 0.035 0.000 2.252 83 I HA -0.277 3.892 4.170 -0.002 0.000 0.245 83 I C 2.379 178.512 176.117 0.027 0.000 1.102 83 I CA 1.395 62.716 61.300 0.035 0.000 1.385 83 I CB -0.355 37.668 38.000 0.038 0.000 1.064 83 I HN 0.234 nan 8.210 nan 0.000 0.414 84 K N 0.465 120.873 120.400 0.014 0.000 2.097 84 K HA -0.246 4.072 4.320 -0.002 0.000 0.206 84 K C 1.771 178.377 176.600 0.009 0.000 1.049 84 K CA 1.803 58.091 56.287 0.001 0.000 0.933 84 K CB -0.167 32.325 32.500 -0.013 0.000 0.717 84 K HN 0.192 nan 8.250 nan 0.000 0.442 85 D N 0.799 121.208 120.400 0.016 0.000 2.182 85 D HA -0.160 4.478 4.640 -0.002 0.000 0.201 85 D C 1.404 177.719 176.300 0.024 0.000 0.986 85 D CA 1.085 55.096 54.000 0.019 0.000 0.847 85 D CB 0.068 40.881 40.800 0.022 0.000 0.942 85 D HN 0.316 nan 8.370 nan 0.000 0.467 86 I N -3.897 116.692 120.570 0.031 0.000 3.793 86 I HA 0.477 4.646 4.170 -0.002 0.000 0.315 86 I C 1.496 177.636 176.117 0.038 0.000 1.275 86 I CA 0.507 61.831 61.300 0.040 0.000 1.214 86 I CB 0.356 38.388 38.000 0.052 0.000 1.018 86 I HN 0.053 nan 8.210 nan 0.000 0.439 87 G N 0.508 109.326 108.800 0.029 0.000 2.175 87 G HA2 -0.149 3.810 3.960 -0.002 0.000 0.244 87 G HA3 -0.149 3.810 3.960 -0.002 0.000 0.244 87 G C 0.484 175.405 174.900 0.034 0.000 0.982 87 G CA -0.096 45.020 45.100 0.026 0.000 0.641 87 G HN 0.962 nan 8.290 nan 0.000 0.527 88 A N -0.177 122.670 122.820 0.044 0.000 2.366 88 A HA 0.858 5.176 4.320 -0.002 0.000 0.249 88 A C 1.238 178.846 177.584 0.040 0.000 1.084 88 A CA 0.860 52.937 52.037 0.066 0.000 0.794 88 A CB 1.001 20.048 19.000 0.078 0.000 1.034 88 A HN 1.828 nan 8.150 nan 0.000 0.491 89 A N 0.087 122.944 122.820 0.061 0.000 2.551 89 A HA 0.490 4.809 4.320 -0.002 0.000 0.252 89 A C -0.388 177.022 177.584 -0.290 0.000 1.199 89 A CA -0.208 51.758 52.037 -0.119 0.000 0.972 89 A CB 0.168 19.065 19.000 -0.173 0.000 1.153 89 A HN 0.740 nan 8.150 nan 0.000 0.559 90 W N -2.399 118.909 121.300 0.013 0.000 3.031 90 W HA 0.622 5.282 4.660 -0.000 0.000 0.337 90 W C -0.768 175.755 176.519 0.008 0.000 1.187 90 W CA -0.733 56.623 57.345 0.019 0.000 1.166 90 W CB 1.835 31.323 29.460 0.047 0.000 1.437 90 W HN 0.020 nan 8.180 nan 0.000 0.551 91 V N 3.511 123.595 119.914 0.284 0.000 2.808 91 V HA 0.566 4.684 4.120 -0.002 0.000 0.308 91 V C -1.019 175.172 176.094 0.162 0.000 1.099 91 V CA -1.076 61.324 62.300 0.166 0.000 0.920 91 V CB 1.684 33.562 31.823 0.092 0.000 1.014 91 V HN 0.480 nan 8.190 nan 0.000 0.425 92 I N 6.963 127.600 120.570 0.113 0.000 2.342 92 I HA 0.439 4.607 4.170 -0.002 0.000 0.291 92 I C -0.455 175.716 176.117 0.090 0.000 1.010 92 I CA -0.111 61.250 61.300 0.103 0.000 1.308 92 I CB 1.093 39.147 38.000 0.090 0.000 1.400 92 I HN 0.387 nan 8.210 nan 0.000 0.488 93 L N 4.909 126.183 121.223 0.086 0.000 2.401 93 L HA 0.547 4.885 4.340 -0.002 0.000 0.266 93 L C 0.835 177.748 176.870 0.072 0.000 0.991 93 L CA -0.643 54.237 54.840 0.067 0.000 0.818 93 L CB 1.965 44.046 42.059 0.037 0.000 1.321 93 L HN 0.850 nan 8.230 nan 0.000 0.413 94 G N 0.242 109.087 108.800 0.075 0.000 2.153 94 G HA2 -0.270 3.688 3.960 -0.002 0.000 0.252 94 G HA3 -0.270 3.688 3.960 -0.002 0.000 0.252 94 G C 0.376 175.332 174.900 0.094 0.000 0.994 94 G CA 0.136 45.278 45.100 0.070 0.000 0.698 94 G HN 0.783 nan 8.290 nan 0.000 0.521 95 H N 0.908 120.009 119.070 0.052 0.000 3.038 95 H HA 0.168 4.722 4.556 -0.003 0.000 0.338 95 H C 1.961 177.345 175.328 0.094 0.000 1.041 95 H CA 1.207 57.288 56.048 0.056 0.000 1.394 95 H CB 0.955 30.749 29.762 0.054 0.000 1.357 95 H HN 0.314 nan 8.280 nan 0.000 0.600 96 S N 3.264 118.903 115.700 -0.102 0.000 2.380 96 S HA -0.238 4.231 4.470 -0.002 0.000 0.229 96 S C 1.686 176.487 174.600 0.336 0.000 1.043 96 S CA 2.060 60.333 58.200 0.122 0.000 1.038 96 S CB -0.045 63.089 63.200 -0.109 0.000 0.872 96 S HN 0.773 nan 8.310 nan 0.000 0.456 97 E N 0.169 120.653 120.200 0.473 0.000 2.106 97 E HA -0.033 4.316 4.350 -0.002 0.000 0.192 97 E C 2.595 179.407 176.600 0.353 0.000 0.984 97 E CA 0.948 57.543 56.400 0.325 0.000 0.806 97 E CB -0.006 29.854 29.700 0.267 0.000 0.750 97 E HN 0.369 nan 8.360 nan 0.000 0.458 98 R N 0.508 121.231 120.500 0.371 0.000 2.081 98 R HA -0.045 4.293 4.340 -0.002 0.000 0.235 98 R C 2.188 178.629 176.300 0.236 0.000 1.131 98 R CA 1.092 57.400 56.100 0.347 0.000 0.960 98 R CB -0.505 29.923 30.300 0.213 0.000 0.856 98 R HN 0.186 nan 8.270 nan 0.000 0.436 99 R N -0.427 120.170 120.500 0.163 0.000 2.066 99 R HA -0.049 4.290 4.340 -0.002 0.000 0.232 99 R C 2.060 178.275 176.300 -0.142 0.000 1.131 99 R CA 1.317 57.400 56.100 -0.028 0.000 0.955 99 R CB -0.111 30.126 30.300 -0.105 0.000 0.851 99 R HN 0.480 nan 8.270 nan 0.000 0.432 100 H N -1.434 117.658 119.070 0.037 0.000 2.615 100 H HA 0.123 4.678 4.556 -0.002 0.000 0.275 100 H C 2.128 177.409 175.328 -0.079 0.000 0.981 100 H CA 0.601 56.644 56.048 -0.009 0.000 1.252 100 H CB 0.545 30.303 29.762 -0.006 0.000 1.447 100 H HN -0.026 nan 8.280 nan 0.000 0.498 101 V N 0.591 120.480 119.914 -0.041 0.000 2.407 101 V HA -0.150 3.969 4.120 -0.002 0.000 0.245 101 V C 1.508 177.301 176.094 -0.503 0.000 1.041 101 V CA 1.546 63.619 62.300 -0.378 0.000 1.040 101 V CB -0.432 30.974 31.823 -0.694 0.000 0.671 101 V HN 0.169 nan 8.190 nan 0.000 0.455 102 F N 0.262 120.243 119.950 0.052 0.000 2.695 102 F HA 0.524 5.049 4.527 -0.002 0.000 0.303 102 F C 1.800 177.612 175.800 0.019 0.000 1.091 102 F CA 0.448 58.467 58.000 0.033 0.000 1.300 102 F CB 0.006 39.026 39.000 0.033 0.000 1.071 102 F HN 0.244 nan 8.300 nan 0.000 0.578 103 G N 0.590 109.455 108.800 0.108 0.000 2.143 103 G HA2 -0.271 3.687 3.960 -0.002 0.000 0.249 103 G HA3 -0.271 3.687 3.960 -0.002 0.000 0.249 103 G C 0.037 174.962 174.900 0.040 0.000 0.981 103 G CA -0.335 44.793 45.100 0.047 0.000 0.665 103 G HN 0.377 nan 8.290 nan 0.000 0.528 104 E N 1.428 121.663 120.200 0.059 0.000 2.366 104 E HA 0.397 4.745 4.350 -0.002 0.000 0.266 104 E C 1.074 177.670 176.600 -0.007 0.000 1.015 104 E CA 0.462 56.888 56.400 0.042 0.000 0.906 104 E CB 0.710 30.449 29.700 0.065 0.000 0.979 104 E HN 0.568 nan 8.360 nan 0.000 0.443 105 S N 2.452 118.149 115.700 -0.004 0.000 2.655 105 S HA 0.103 4.571 4.470 -0.002 0.000 0.265 105 S C 0.568 175.157 174.600 -0.018 0.000 1.240 105 S CA -0.806 57.382 58.200 -0.020 0.000 0.986 105 S CB 1.070 64.265 63.200 -0.008 0.000 0.985 105 S HN 0.385 nan 8.310 nan 0.000 0.562 106 D N 0.385 120.773 120.400 -0.020 0.000 2.178 106 D HA -0.079 4.559 4.640 -0.002 0.000 0.202 106 D C 1.664 177.956 176.300 -0.013 0.000 0.974 106 D CA 1.161 55.152 54.000 -0.014 0.000 0.841 106 D CB -0.266 40.529 40.800 -0.009 0.000 0.953 106 D HN 0.793 nan 8.370 nan 0.000 0.478 107 E N -0.001 120.192 120.200 -0.012 0.000 2.107 107 E HA -0.132 4.216 4.350 -0.002 0.000 0.191 107 E C 2.072 178.652 176.600 -0.032 0.000 0.982 107 E CA 0.258 56.648 56.400 -0.016 0.000 0.809 107 E CB 0.038 29.732 29.700 -0.009 0.000 0.756 107 E HN 0.095 nan 8.360 nan 0.000 0.459 108 L N 0.942 122.147 121.223 -0.030 0.000 2.056 108 L HA -0.110 4.229 4.340 -0.002 0.000 0.207 108 L C 2.061 178.894 176.870 -0.062 0.000 1.078 108 L CA 1.416 56.225 54.840 -0.051 0.000 0.749 108 L CB -0.257 41.791 42.059 -0.018 0.000 0.901 108 L HN 0.145 nan 8.230 nan 0.000 0.433 109 I N -0.444 120.105 120.570 -0.034 0.000 2.286 109 I HA -0.195 3.974 4.170 -0.002 0.000 0.248 109 I C 2.439 178.531 176.117 -0.042 0.000 1.115 109 I CA 1.223 62.505 61.300 -0.029 0.000 1.392 109 I CB -0.974 37.022 38.000 -0.008 0.000 1.065 109 I HN 0.424 nan 8.210 nan 0.000 0.418 110 G N -0.114 108.662 108.800 -0.040 0.000 2.421 110 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.216 110 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.216 110 G C 1.569 176.432 174.900 -0.062 0.000 1.171 110 G CA 0.456 45.530 45.100 -0.044 0.000 0.775 110 G HN 0.365 nan 8.290 nan 0.000 0.543 111 Q N -0.048 119.706 119.800 -0.076 0.000 2.124 111 Q HA -0.047 4.292 4.340 -0.002 0.000 0.202 111 Q C 2.598 178.527 176.000 -0.117 0.000 0.977 111 Q CA 1.309 57.050 55.803 -0.102 0.000 0.850 111 Q CB -0.089 28.564 28.738 -0.141 0.000 0.901 111 Q HN 0.410 nan 8.270 nan 0.000 0.429 112 K N -0.323 119.999 120.400 -0.131 0.000 2.097 112 K HA -0.119 4.200 4.320 -0.002 0.000 0.206 112 K C 2.000 178.569 176.600 -0.052 0.000 1.049 112 K CA 1.123 57.340 56.287 -0.116 0.000 0.933 112 K CB 0.002 32.444 32.500 -0.097 0.000 0.717 112 K HN 0.024 nan 8.250 nan 0.000 0.442 113 V N 1.040 120.919 119.914 -0.060 0.000 2.358 113 V HA -0.237 3.882 4.120 -0.002 0.000 0.246 113 V C 2.250 178.293 176.094 -0.084 0.000 1.047 113 V CA 2.037 64.295 62.300 -0.070 0.000 1.035 113 V CB -0.479 31.289 31.823 -0.091 0.000 0.658 113 V HN 0.367 nan 8.190 nan 0.000 0.452 114 A N -0.798 121.976 122.820 -0.077 0.000 1.933 114 A HA -0.291 4.028 4.320 -0.002 0.000 0.218 114 A C 2.074 179.619 177.584 -0.066 0.000 1.175 114 A CA 2.279 54.266 52.037 -0.083 0.000 0.628 114 A CB -0.792 18.169 19.000 -0.065 0.000 0.814 114 A HN 0.755 nan 8.150 nan 0.000 0.444 115 H N -0.433 118.567 119.070 -0.118 0.000 2.363 115 H HA 0.143 4.699 4.556 -0.001 0.000 0.301 115 H C 2.200 177.469 175.328 -0.099 0.000 1.074 115 H CA 1.674 57.656 56.048 -0.110 0.000 1.354 115 H CB -0.156 29.526 29.762 -0.133 0.000 1.397 115 H HN 0.388 nan 8.280 nan 0.000 0.516 116 A N 0.685 123.505 122.820 0.001 0.000 1.902 116 A HA -0.126 4.193 4.320 -0.002 0.000 0.217 116 A C 2.461 179.968 177.584 -0.129 0.000 1.181 116 A CA 1.573 53.583 52.037 -0.045 0.000 0.623 116 A CB -0.918 18.073 19.000 -0.015 0.000 0.818 116 A HN 0.483 nan 8.150 nan 0.000 0.443 117 L N -0.877 120.262 121.223 -0.139 0.000 2.083 117 L HA -0.196 4.142 4.340 -0.002 0.000 0.209 117 L C 3.090 179.857 176.870 -0.172 0.000 1.083 117 L CA 0.997 55.739 54.840 -0.163 0.000 0.752 117 L CB -0.519 41.436 42.059 -0.175 0.000 0.899 117 L HN 0.456 nan 8.230 nan 0.000 0.433 118 A N -0.523 122.180 122.820 -0.195 0.000 1.933 118 A HA -0.170 4.148 4.320 -0.002 0.000 0.218 118 A C 2.071 179.524 177.584 -0.218 0.000 1.175 118 A CA 1.377 53.290 52.037 -0.205 0.000 0.628 118 A CB -0.253 18.601 19.000 -0.243 0.000 0.814 118 A HN 0.353 nan 8.150 nan 0.000 0.444 119 E N -1.467 118.576 120.200 -0.261 0.000 2.489 119 E HA 0.172 4.521 4.350 -0.002 0.000 0.193 119 E C 1.145 177.657 176.600 -0.148 0.000 1.057 119 E CA 0.695 56.970 56.400 -0.208 0.000 0.866 119 E CB 0.056 29.625 29.700 -0.217 0.000 0.916 119 E HN 0.811 nan 8.360 nan 0.000 0.500 120 G N 1.199 109.906 108.800 -0.155 0.000 2.144 120 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.218 120 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.218 120 G C 0.220 175.008 174.900 -0.186 0.000 0.988 120 G CA -0.102 44.907 45.100 -0.152 0.000 0.659 120 G HN 0.167 nan 8.290 nan 0.000 0.522 121 L N 1.059 122.172 121.223 -0.184 0.000 2.395 121 L HA 0.591 4.929 4.340 -0.002 0.000 0.269 121 L C 1.490 178.170 176.870 -0.316 0.000 1.133 121 L CA -0.178 54.524 54.840 -0.230 0.000 0.812 121 L CB 0.860 42.842 42.059 -0.129 0.000 1.125 121 L HN 0.204 nan 8.230 nan 0.000 0.452 122 G N 1.711 110.162 108.800 -0.582 0.000 2.539 122 G HA2 0.446 4.405 3.960 -0.002 0.000 0.258 122 G HA3 0.446 4.405 3.960 -0.002 0.000 0.258 122 G C -0.739 174.086 174.900 -0.125 0.000 1.202 122 G CA -0.282 44.397 45.100 -0.702 0.000 0.851 122 G HN 0.335 nan 8.290 nan 0.000 0.556 123 V N 1.769 121.750 119.914 0.112 0.000 2.638 123 V HA 0.322 4.441 4.120 -0.002 0.000 0.306 123 V C -0.290 175.950 176.094 0.244 0.000 1.052 123 V CA -0.502 61.904 62.300 0.178 0.000 0.885 123 V CB 1.871 33.706 31.823 0.021 0.000 0.999 123 V HN 0.640 nan 8.190 nan 0.000 0.424 124 I N 4.541 125.234 120.570 0.206 0.000 2.310 124 I HA 0.524 4.693 4.170 -0.002 0.000 0.287 124 I C 0.695 176.849 176.117 0.062 0.000 1.073 124 I CA -0.176 61.172 61.300 0.079 0.000 1.216 124 I CB 1.214 39.245 38.000 0.052 0.000 1.415 124 I HN 0.679 nan 8.210 nan 0.000 0.480 125 A N 6.009 128.855 122.820 0.042 0.000 2.354 125 A HA 0.465 4.783 4.320 -0.002 0.000 0.281 125 A C -0.169 177.436 177.584 0.035 0.000 1.174 125 A CA -0.306 51.753 52.037 0.037 0.000 0.828 125 A CB 0.040 19.056 19.000 0.027 0.000 1.099 125 A HN 0.759 nan 8.150 nan 0.000 0.516 126 C N 3.334 122.649 119.300 0.024 0.000 2.341 126 C HA 0.722 5.180 4.460 -0.002 0.000 0.338 126 C C 0.349 175.343 174.990 0.006 0.000 1.257 126 C CA -0.466 58.546 59.018 -0.011 0.000 1.883 126 C CB -0.792 26.895 27.740 -0.088 0.000 2.334 126 C HN 0.762 nan 8.230 nan 0.000 0.524 127 I N 0.711 121.298 120.570 0.027 0.000 2.934 127 I HA 1.044 5.212 4.170 -0.002 0.000 0.306 127 I C -0.076 176.080 176.117 0.065 0.000 1.110 127 I CA -0.450 60.891 61.300 0.069 0.000 1.019 127 I CB 2.292 40.361 38.000 0.116 0.000 1.227 127 I HN 0.836 nan 8.210 nan 0.000 0.434 128 G N 2.463 111.316 108.800 0.089 0.000 2.358 128 G HA2 0.362 4.321 3.960 -0.002 0.000 0.301 128 G HA3 0.362 4.321 3.960 -0.002 0.000 0.301 128 G C -2.000 172.965 174.900 0.109 0.000 1.539 128 G CA -0.723 44.416 45.100 0.065 0.000 0.893 128 G HN 0.959 nan 8.290 nan 0.000 0.636 129 E N 0.919 121.218 120.200 0.165 0.000 2.248 129 E HA 0.538 4.887 4.350 -0.002 0.000 0.272 129 E C -0.385 176.334 176.600 0.198 0.000 1.008 129 E CA -0.471 56.038 56.400 0.182 0.000 0.856 129 E CB 1.921 31.745 29.700 0.205 0.000 1.120 129 E HN 0.454 nan 8.360 nan 0.000 0.397 130 K N 1.082 121.566 120.400 0.140 0.000 2.107 130 K HA 0.121 4.440 4.320 -0.002 0.000 0.251 130 K C 1.014 177.677 176.600 0.106 0.000 1.012 130 K CA -0.585 55.767 56.287 0.109 0.000 0.920 130 K CB 0.634 33.155 32.500 0.036 0.000 1.033 130 K HN 0.336 nan 8.250 nan 0.000 0.478 131 L N 2.114 123.353 121.223 0.028 0.000 2.131 131 L HA -0.194 4.144 4.340 -0.002 0.000 0.210 131 L C 1.668 178.414 176.870 -0.208 0.000 1.092 131 L CA 1.893 56.575 54.840 -0.263 0.000 0.759 131 L CB -0.576 41.342 42.059 -0.235 0.000 0.903 131 L HN 0.832 nan 8.230 nan 0.000 0.435 132 D N -1.181 119.161 120.400 -0.097 0.000 2.178 132 D HA -0.249 4.389 4.640 -0.002 0.000 0.202 132 D C 1.653 177.915 176.300 -0.063 0.000 0.974 132 D CA 1.481 55.435 54.000 -0.076 0.000 0.841 132 D CB -0.297 40.481 40.800 -0.038 0.000 0.953 132 D HN 0.562 nan 8.370 nan 0.000 0.478 133 E N 0.451 120.630 120.200 -0.035 0.000 2.072 133 E HA -0.118 4.231 4.350 -0.002 0.000 0.190 133 E C 2.353 178.930 176.600 -0.039 0.000 0.982 133 E CA 0.589 56.980 56.400 -0.015 0.000 0.803 133 E CB -0.041 29.677 29.700 0.030 0.000 0.755 133 E HN 0.193 nan 8.360 nan 0.000 0.453 134 R N 1.525 121.981 120.500 -0.073 0.000 2.081 134 R HA -0.190 4.149 4.340 -0.002 0.000 0.235 134 R C 2.157 178.372 176.300 -0.141 0.000 1.131 134 R CA 1.916 57.951 56.100 -0.108 0.000 0.960 134 R CB -0.088 30.079 30.300 -0.222 0.000 0.856 134 R HN 0.256 nan 8.270 nan 0.000 0.436 135 E N -0.630 119.465 120.200 -0.175 0.000 2.358 135 E HA -0.045 4.304 4.350 -0.002 0.000 0.195 135 E C 1.447 177.993 176.600 -0.089 0.000 1.010 135 E CA 0.791 57.104 56.400 -0.146 0.000 0.856 135 E CB 0.019 29.619 29.700 -0.167 0.000 0.795 135 E HN 0.394 nan 8.360 nan 0.000 0.504 136 A N 1.094 123.870 122.820 -0.072 0.000 2.206 136 A HA 0.308 4.627 4.320 -0.002 0.000 0.211 136 A C 1.980 179.542 177.584 -0.037 0.000 1.158 136 A CA 0.748 52.757 52.037 -0.046 0.000 0.761 136 A CB -0.514 18.465 19.000 -0.035 0.000 0.801 136 A HN 0.552 nan 8.150 nan 0.000 0.473 137 G N -0.317 108.458 108.800 -0.042 0.000 2.176 137 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.253 137 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.253 137 G C 0.577 175.459 174.900 -0.030 0.000 0.979 137 G CA 0.352 45.433 45.100 -0.032 0.000 0.641 137 G HN 1.285 nan 8.290 nan 0.000 0.530 138 I N -1.735 118.817 120.570 -0.031 0.000 3.850 138 I HA 0.423 4.591 4.170 -0.002 0.000 0.333 138 I C 1.549 177.635 176.117 -0.053 0.000 1.511 138 I CA 0.323 61.601 61.300 -0.036 0.000 1.199 138 I CB -0.119 37.868 38.000 -0.021 0.000 1.217 138 I HN -0.103 nan 8.210 nan 0.000 0.423 139 T N 1.324 115.848 114.554 -0.051 0.000 2.699 139 T HA -0.167 4.182 4.350 -0.002 0.000 0.268 139 T C 1.575 176.166 174.700 -0.182 0.000 1.036 139 T CA 2.367 64.439 62.100 -0.047 0.000 1.147 139 T CB -0.077 68.789 68.868 -0.003 0.000 0.862 139 T HN 0.544 nan 8.240 nan 0.000 0.446 140 E N 0.632 120.656 120.200 -0.294 0.000 2.107 140 E HA 0.019 4.368 4.350 -0.002 0.000 0.191 140 E C 2.214 178.396 176.600 -0.696 0.000 0.982 140 E CA 0.568 56.553 56.400 -0.692 0.000 0.809 140 E CB -0.105 29.257 29.700 -0.564 0.000 0.756 140 E HN 0.270 nan 8.360 nan 0.000 0.459 141 K N 0.825 121.062 120.400 -0.271 0.000 2.032 141 K HA -0.151 4.168 4.320 -0.002 0.000 0.209 141 K C 1.928 178.476 176.600 -0.086 0.000 1.048 141 K CA 1.359 57.587 56.287 -0.098 0.000 0.927 141 K CB -0.126 32.358 32.500 -0.026 0.000 0.712 141 K HN 0.062 nan 8.250 nan 0.000 0.441 142 V N 1.261 121.117 119.914 -0.097 0.000 2.379 142 V HA -0.193 3.925 4.120 -0.002 0.000 0.245 142 V C 2.407 178.471 176.094 -0.049 0.000 1.044 142 V CA 1.634 63.910 62.300 -0.039 0.000 1.036 142 V CB -0.154 31.671 31.823 0.003 0.000 0.664 142 V HN 0.356 nan 8.190 nan 0.000 0.453 143 V N -2.698 117.146 119.914 -0.115 0.000 2.548 143 V HA -0.156 3.963 4.120 -0.002 0.000 0.249 143 V C 2.195 178.251 176.094 -0.065 0.000 1.055 143 V CA 1.663 63.919 62.300 -0.073 0.000 1.065 143 V CB -1.105 30.678 31.823 -0.067 0.000 0.681 143 V HN 0.451 nan 8.190 nan 0.000 0.462 144 F N 0.761 120.561 119.950 -0.250 0.000 2.206 144 F HA -0.018 4.508 4.527 -0.001 0.000 0.298 144 F C 2.686 178.252 175.800 -0.389 0.000 1.090 144 F CA 1.449 59.138 58.000 -0.519 0.000 1.323 144 F CB -0.061 38.731 39.000 -0.346 0.000 1.028 144 F HN 0.214 nan 8.300 nan 0.000 0.492 145 E N 0.499 120.699 120.200 0.000 0.000 2.077 145 E HA -0.234 4.115 4.350 -0.002 0.000 0.193 145 E C 2.112 178.691 176.600 -0.035 0.000 0.989 145 E CA 1.182 57.581 56.400 -0.002 0.000 0.800 145 E CB -0.005 29.704 29.700 0.016 0.000 0.746 145 E HN 0.462 nan 8.360 nan 0.000 0.452 146 Q N -0.680 119.096 119.800 -0.040 0.000 2.119 146 Q HA -0.102 4.237 4.340 -0.002 0.000 0.201 146 Q C 2.103 178.067 176.000 -0.059 0.000 0.972 146 Q CA 1.631 57.416 55.803 -0.030 0.000 0.847 146 Q CB 0.119 28.857 28.738 -0.000 0.000 0.903 146 Q HN 0.230 nan 8.270 nan 0.000 0.433 147 T N 0.918 115.380 114.554 -0.153 0.000 2.904 147 T HA -0.113 4.235 4.350 -0.002 0.000 0.267 147 T C 1.656 176.230 174.700 -0.211 0.000 1.059 147 T CA 0.998 62.962 62.100 -0.226 0.000 1.137 147 T CB -0.017 68.553 68.868 -0.497 0.000 0.879 147 T HN 0.204 nan 8.240 nan 0.000 0.467 148 K N 1.065 121.323 120.400 -0.236 0.000 2.103 148 K HA 0.068 4.387 4.320 -0.002 0.000 0.204 148 K C 2.457 179.109 176.600 0.086 0.000 1.052 148 K CA 0.988 57.294 56.287 0.033 0.000 0.945 148 K CB -0.228 32.333 32.500 0.101 0.000 0.722 148 K HN 0.267 nan 8.250 nan 0.000 0.443 149 A N 0.993 123.831 122.820 0.029 0.000 2.015 149 A HA -0.090 4.229 4.320 -0.002 0.000 0.219 149 A C 1.962 179.560 177.584 0.023 0.000 1.163 149 A CA 1.109 53.163 52.037 0.027 0.000 0.646 149 A CB -0.357 18.648 19.000 0.007 0.000 0.806 149 A HN 0.310 nan 8.150 nan 0.000 0.448 150 I N -0.666 119.921 120.570 0.027 0.000 2.235 150 I HA -0.154 4.014 4.170 -0.002 0.000 0.241 150 I C 2.910 179.041 176.117 0.023 0.000 1.085 150 I CA 0.928 62.233 61.300 0.008 0.000 1.378 150 I CB -0.257 37.755 38.000 0.020 0.000 1.076 150 I HN 0.302 nan 8.210 nan 0.000 0.415 151 A N 0.190 123.127 122.820 0.194 0.000 1.972 151 A HA -0.230 4.089 4.320 -0.002 0.000 0.219 151 A C 1.804 179.520 177.584 0.221 0.000 1.169 151 A CA 1.886 54.149 52.037 0.377 0.000 0.635 151 A CB -0.557 18.861 19.000 0.697 0.000 0.810 151 A HN 0.346 nan 8.150 nan 0.000 0.446 152 D N -0.042 120.449 120.400 0.152 0.000 2.350 152 D HA -0.051 4.588 4.640 -0.002 0.000 0.216 152 D C 0.850 177.172 176.300 0.035 0.000 0.968 152 D CA 0.699 54.759 54.000 0.100 0.000 0.894 152 D CB -0.134 40.715 40.800 0.083 0.000 0.909 152 D HN 0.488 nan 8.370 nan 0.000 0.520 153 N N -0.219 118.474 118.700 -0.011 0.000 2.177 153 N HA 0.051 4.789 4.740 -0.002 0.000 0.218 153 N C -0.545 174.882 175.510 -0.139 0.000 1.182 153 N CA 0.020 53.034 53.050 -0.061 0.000 0.882 153 N CB 2.257 40.706 38.487 -0.063 0.000 1.052 153 N HN -0.063 nan 8.380 nan 0.000 0.519 154 V N 2.350 122.140 119.914 -0.207 0.000 2.364 154 V HA 0.181 4.300 4.120 -0.002 0.000 0.272 154 V C 1.104 177.047 176.094 -0.252 0.000 1.036 154 V CA -0.342 61.713 62.300 -0.408 0.000 0.880 154 V CB 1.817 33.022 31.823 -1.029 0.000 0.991 154 V HN -0.044 nan 8.190 nan 0.000 0.460 155 K N 2.442 122.728 120.400 -0.191 0.000 2.098 155 K HA 0.090 4.409 4.320 -0.002 0.000 0.203 155 K C 0.403 176.961 176.600 -0.070 0.000 1.051 155 K CA 0.693 56.928 56.287 -0.086 0.000 0.957 155 K CB 0.201 32.661 32.500 -0.067 0.000 0.738 155 K HN 0.737 nan 8.250 nan 0.000 0.447 156 D N -1.194 119.115 120.400 -0.153 0.000 2.542 156 D HA 0.148 4.787 4.640 -0.002 0.000 0.252 156 D C -0.274 175.962 176.300 -0.107 0.000 1.222 156 D CA -0.481 53.483 54.000 -0.061 0.000 0.895 156 D CB 0.415 41.186 40.800 -0.047 0.000 1.207 156 D HN -0.095 nan 8.370 nan 0.000 0.558 157 W N 2.321 123.618 121.300 -0.006 0.000 3.047 157 W HA 0.009 4.666 4.660 -0.005 0.000 0.250 157 W C 2.376 178.892 176.519 -0.006 0.000 1.314 157 W CA 0.540 57.886 57.345 0.001 0.000 1.540 157 W CB 0.137 29.605 29.460 0.013 0.000 1.127 157 W HN 0.513 nan 8.180 nan 0.000 0.679 158 S N 0.038 115.841 115.700 0.172 0.000 2.419 158 S HA -0.151 4.318 4.470 -0.002 0.000 0.233 158 S C 1.468 176.105 174.600 0.062 0.000 1.016 158 S CA 0.960 59.223 58.200 0.105 0.000 0.974 158 S CB -0.233 63.002 63.200 0.058 0.000 0.786 158 S HN 0.207 nan 8.310 nan 0.000 0.492 159 K N 1.098 121.498 120.400 0.000 0.000 2.437 159 K HA 0.377 4.695 4.320 -0.002 0.000 0.205 159 K C -0.842 175.734 176.600 -0.039 0.000 1.026 159 K CA -0.014 56.224 56.287 -0.082 0.000 1.153 159 K CB 0.832 33.226 32.500 -0.176 0.000 0.863 159 K HN 0.257 nan 8.250 nan 0.000 0.502 160 V N 1.230 121.174 119.914 0.049 0.000 2.604 160 V HA 0.367 4.485 4.120 -0.002 0.000 0.305 160 V C -0.360 175.796 176.094 0.104 0.000 1.043 160 V CA -0.924 61.416 62.300 0.067 0.000 0.888 160 V CB 2.343 34.164 31.823 -0.003 0.000 0.995 160 V HN -0.226 nan 8.190 nan 0.000 0.429 161 V N 5.565 125.500 119.914 0.035 0.000 2.483 161 V HA 0.452 4.571 4.120 -0.002 0.000 0.297 161 V C -0.330 175.736 176.094 -0.046 0.000 1.027 161 V CA -0.508 61.722 62.300 -0.116 0.000 0.855 161 V CB 1.900 33.422 31.823 -0.502 0.000 0.995 161 V HN 0.648 nan 8.190 nan 0.000 0.424 162 L N 4.304 125.529 121.223 0.004 0.000 2.290 162 L HA 0.696 5.034 4.340 -0.002 0.000 0.284 162 L C 0.498 177.378 176.870 0.017 0.000 1.078 162 L CA -0.191 54.681 54.840 0.054 0.000 0.815 162 L CB 1.388 43.517 42.059 0.116 0.000 1.162 162 L HN 0.763 nan 8.230 nan 0.000 0.435 163 A N 4.195 127.038 122.820 0.039 0.000 2.267 163 A HA 0.345 4.664 4.320 -0.002 0.000 0.315 163 A C -1.138 176.509 177.584 0.105 0.000 1.297 163 A CA -0.401 51.663 52.037 0.045 0.000 0.865 163 A CB 0.365 19.363 19.000 -0.002 0.000 1.165 163 A HN 0.580 nan 8.150 nan 0.000 0.513 164 Y N 2.268 122.622 120.300 0.091 0.000 2.404 164 Y HA 0.442 4.990 4.550 -0.003 0.000 0.344 164 Y C -0.096 175.804 175.900 -0.001 0.000 0.995 164 Y CA -0.195 57.967 58.100 0.103 0.000 1.201 164 Y CB 0.664 39.272 38.460 0.247 0.000 1.151 164 Y HN 0.667 nan 8.280 nan 0.000 0.517 165 E N 8.870 128.647 120.200 -0.705 0.000 2.220 165 E HA 0.261 4.610 4.350 -0.002 0.000 0.256 165 E C -2.772 173.307 176.600 -0.868 0.000 0.881 165 E CA -2.383 53.550 56.400 -0.779 0.000 0.766 165 E CB 1.501 30.892 29.700 -0.515 0.000 1.187 165 E HN 0.452 nan 8.360 nan 0.000 0.419 166 P HA -0.006 nan 4.420 nan 0.000 0.276 166 P C 1.011 177.938 177.300 -0.622 0.000 1.264 166 P CA -0.083 62.589 63.100 -0.713 0.000 0.769 166 P CB 0.979 32.151 31.700 -0.881 0.000 0.840 167 V N 4.056 123.776 119.914 -0.323 0.000 2.380 167 V HA -0.203 3.916 4.120 -0.002 0.000 0.251 167 V C 1.911 177.916 176.094 -0.148 0.000 1.063 167 V CA 1.851 64.010 62.300 -0.234 0.000 1.055 167 V CB -1.293 30.381 31.823 -0.247 0.000 0.657 167 V HN 0.704 nan 8.190 nan 0.000 0.455 168 W N 0.403 121.637 121.300 -0.109 0.000 2.721 168 W HA 0.208 4.867 4.660 -0.002 0.000 0.245 168 W C 1.799 178.306 176.519 -0.019 0.000 1.276 168 W CA 0.761 58.063 57.345 -0.072 0.000 1.342 168 W CB -0.882 28.535 29.460 -0.071 0.000 1.135 168 W HN 0.314 nan 8.180 nan 0.000 0.654 169 A N 0.999 123.512 122.820 -0.512 0.000 2.169 169 A HA 0.204 4.523 4.320 -0.002 0.000 0.210 169 A C 1.058 178.526 177.584 -0.194 0.000 1.168 169 A CA -0.113 51.697 52.037 -0.379 0.000 0.813 169 A CB -0.436 18.221 19.000 -0.572 0.000 0.861 169 A HN 0.162 nan 8.150 nan 0.000 0.481 170 I N 1.126 121.582 120.570 -0.190 0.000 2.494 170 I HA 0.254 4.423 4.170 -0.002 0.000 0.289 170 I C 1.433 177.527 176.117 -0.038 0.000 1.106 170 I CA 0.860 62.095 61.300 -0.108 0.000 1.369 170 I CB -0.034 37.910 38.000 -0.094 0.000 1.410 170 I HN 0.441 nan 8.210 nan 0.000 0.523 171 G N 4.260 113.049 108.800 -0.019 0.000 2.179 171 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.257 171 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.257 171 G C 0.572 175.486 174.900 0.024 0.000 1.010 171 G CA 0.631 45.734 45.100 0.005 0.000 0.736 171 G HN 0.655 nan 8.290 nan 0.000 0.513 172 T N -0.821 113.759 114.554 0.044 0.000 3.054 172 T HA 0.434 4.783 4.350 -0.002 0.000 0.255 172 T C 2.057 176.830 174.700 0.123 0.000 1.035 172 T CA 1.007 63.157 62.100 0.083 0.000 0.941 172 T CB 0.560 69.494 68.868 0.109 0.000 1.026 172 T HN 1.928 nan 8.240 nan 0.000 0.533 173 G N 1.504 110.360 108.800 0.095 0.000 2.179 173 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.257 173 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.257 173 G C -0.158 174.824 174.900 0.138 0.000 1.010 173 G CA 0.236 45.390 45.100 0.090 0.000 0.736 173 G HN 0.650 nan 8.290 nan 0.000 0.513 174 Y N 1.014 121.328 120.300 0.023 0.000 2.322 174 Y HA 0.549 5.098 4.550 -0.003 0.000 0.324 174 Y C 0.173 176.079 175.900 0.010 0.000 1.027 174 Y CA -0.374 57.755 58.100 0.048 0.000 1.179 174 Y CB 1.525 40.048 38.460 0.105 0.000 1.136 174 Y HN 0.531 nan 8.280 nan 0.000 0.449 175 S N 5.644 121.256 115.700 -0.146 0.000 2.638 175 S HA 0.640 5.108 4.470 -0.002 0.000 0.298 175 S C -0.626 173.932 174.600 -0.070 0.000 1.111 175 S CA -0.875 57.313 58.200 -0.019 0.000 1.027 175 S CB 0.982 64.218 63.200 0.061 0.000 1.064 175 S HN 0.699 nan 8.310 nan 0.000 0.525 176 L N 2.790 124.036 121.223 0.039 0.000 2.506 176 L HA 0.171 4.510 4.340 -0.002 0.000 0.281 176 L C 1.401 178.235 176.870 -0.061 0.000 1.228 176 L CA -0.327 54.535 54.840 0.035 0.000 0.850 176 L CB -0.083 41.989 42.059 0.021 0.000 1.110 176 L HN 0.979 nan 8.230 nan 0.000 0.496 177 T N -0.582 113.963 114.554 -0.016 0.000 2.855 177 T HA 0.089 4.438 4.350 -0.002 0.000 0.314 177 T C -1.722 172.940 174.700 -0.064 0.000 1.077 177 T CA -1.360 60.717 62.100 -0.038 0.000 1.095 177 T CB 0.858 69.727 68.868 0.001 0.000 0.987 177 T HN 0.401 nan 8.240 nan 0.000 0.546 178 P HA -0.132 nan 4.420 nan 0.000 0.216 178 P C 1.569 178.853 177.300 -0.026 0.000 1.150 178 P CA 1.189 64.263 63.100 -0.043 0.000 0.843 178 P CB 0.006 31.705 31.700 -0.003 0.000 0.787 179 Q N -0.644 119.152 119.800 -0.007 0.000 2.079 179 Q HA -0.147 4.192 4.340 -0.002 0.000 0.200 179 Q C 2.314 178.314 176.000 0.000 0.000 0.974 179 Q CA 1.497 57.304 55.803 0.006 0.000 0.840 179 Q CB -0.859 27.889 28.738 0.017 0.000 0.898 179 Q HN 0.413 nan 8.270 nan 0.000 0.430 180 Q N -0.419 119.384 119.800 0.005 0.000 2.119 180 Q HA -0.042 4.297 4.340 -0.002 0.000 0.201 180 Q C 2.047 178.028 176.000 -0.032 0.000 0.972 180 Q CA 1.187 57.005 55.803 0.025 0.000 0.847 180 Q CB -0.179 28.617 28.738 0.097 0.000 0.903 180 Q HN 0.428 nan 8.270 nan 0.000 0.433 181 A N 0.835 123.592 122.820 -0.105 0.000 1.873 181 A HA -0.252 4.067 4.320 -0.002 0.000 0.215 181 A C 2.051 179.469 177.584 -0.277 0.000 1.186 181 A CA 1.601 53.492 52.037 -0.243 0.000 0.616 181 A CB -0.555 18.204 19.000 -0.402 0.000 0.823 181 A HN 0.261 nan 8.150 nan 0.000 0.442 182 Q N 0.394 120.141 119.800 -0.088 0.000 2.112 182 Q HA -0.237 4.101 4.340 -0.002 0.000 0.206 182 Q C 1.874 177.865 176.000 -0.015 0.000 0.987 182 Q CA 2.486 58.297 55.803 0.013 0.000 0.858 182 Q CB -0.456 28.313 28.738 0.052 0.000 0.905 182 Q HN 0.765 nan 8.270 nan 0.000 0.420 183 E N -1.221 118.954 120.200 -0.042 0.000 2.077 183 E HA -0.155 4.193 4.350 -0.002 0.000 0.193 183 E C 1.709 178.271 176.600 -0.065 0.000 0.989 183 E CA 1.551 57.935 56.400 -0.026 0.000 0.800 183 E CB 0.066 29.758 29.700 -0.013 0.000 0.746 183 E HN 0.322 nan 8.360 nan 0.000 0.452 184 V N 0.315 120.114 119.914 -0.191 0.000 2.379 184 V HA -0.197 3.921 4.120 -0.002 0.000 0.245 184 V C 1.875 177.855 176.094 -0.190 0.000 1.044 184 V CA 2.132 64.244 62.300 -0.313 0.000 1.036 184 V CB -0.746 30.641 31.823 -0.727 0.000 0.664 184 V HN 0.383 nan 8.190 nan 0.000 0.453 185 H N -0.206 118.819 119.070 -0.075 0.000 2.387 185 H HA -0.151 4.403 4.556 -0.002 0.000 0.299 185 H C 2.409 177.760 175.328 0.040 0.000 1.090 185 H CA 1.456 57.502 56.048 -0.003 0.000 1.332 185 H CB 0.227 30.008 29.762 0.031 0.000 1.386 185 H HN 0.468 nan 8.280 nan 0.000 0.516 186 E N 1.219 121.511 120.200 0.153 0.000 2.051 186 E HA -0.183 4.166 4.350 -0.002 0.000 0.192 186 E C 1.893 178.575 176.600 0.137 0.000 0.991 186 E CA 1.074 57.552 56.400 0.131 0.000 0.799 186 E CB 0.169 29.930 29.700 0.100 0.000 0.748 186 E HN 0.358 nan 8.360 nan 0.000 0.449 187 K N 0.029 120.517 120.400 0.146 0.000 2.097 187 K HA -0.115 4.204 4.320 -0.002 0.000 0.206 187 K C 2.157 178.961 176.600 0.340 0.000 1.049 187 K CA 0.906 57.343 56.287 0.250 0.000 0.933 187 K CB -0.019 32.632 32.500 0.252 0.000 0.717 187 K HN 0.147 nan 8.250 nan 0.000 0.442 188 L N 0.152 121.543 121.223 0.280 0.000 2.044 188 L HA -0.119 4.219 4.340 -0.002 0.000 0.205 188 L C 2.640 179.643 176.870 0.222 0.000 1.075 188 L CA 1.038 56.050 54.840 0.286 0.000 0.747 188 L CB -0.192 41.988 42.059 0.202 0.000 0.903 188 L HN 0.133 nan 8.230 nan 0.000 0.435 189 R N -0.147 120.445 120.500 0.154 0.000 2.115 189 R HA -0.126 4.212 4.340 -0.002 0.000 0.230 189 R C 2.157 178.498 176.300 0.069 0.000 1.111 189 R CA 1.264 57.417 56.100 0.088 0.000 0.976 189 R CB -0.349 29.991 30.300 0.067 0.000 0.870 189 R HN 0.404 nan 8.270 nan 0.000 0.445 190 G N -0.179 108.678 108.800 0.095 0.000 2.402 190 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.216 190 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.216 190 G C 1.139 176.043 174.900 0.006 0.000 1.162 190 G CA 0.548 45.676 45.100 0.046 0.000 0.777 190 G HN 0.537 nan 8.290 nan 0.000 0.539 191 W N 1.140 122.357 121.300 -0.139 0.000 2.335 191 W HA -0.034 4.624 4.660 -0.002 0.000 0.311 191 W C 2.378 178.834 176.519 -0.105 0.000 1.213 191 W CA 1.315 58.529 57.345 -0.218 0.000 1.274 191 W CB -0.239 28.907 29.460 -0.523 0.000 1.148 191 W HN 0.126 nan 8.180 nan 0.000 0.498 192 L N 0.636 121.983 121.223 0.208 0.000 2.083 192 L HA -0.250 4.088 4.340 -0.002 0.000 0.209 192 L C 2.575 179.310 176.870 -0.224 0.000 1.083 192 L CA 1.749 56.581 54.840 -0.013 0.000 0.752 192 L CB -0.946 41.065 42.059 -0.079 0.000 0.899 192 L HN -0.041 nan 8.230 nan 0.000 0.433 193 K N -0.026 120.264 120.400 -0.183 0.000 2.074 193 K HA -0.215 4.104 4.320 -0.002 0.000 0.209 193 K C 2.185 178.610 176.600 -0.292 0.000 1.048 193 K CA 1.955 58.122 56.287 -0.200 0.000 0.926 193 K CB 0.004 32.420 32.500 -0.140 0.000 0.713 193 K HN 0.414 nan 8.250 nan 0.000 0.444 194 S N -1.428 114.010 115.700 -0.437 0.000 2.492 194 S HA 0.035 4.504 4.470 -0.002 0.000 0.218 194 S C 1.327 175.419 174.600 -0.847 0.000 1.016 194 S CA -0.101 57.734 58.200 -0.608 0.000 0.916 194 S CB 0.013 62.797 63.200 -0.694 0.000 0.791 194 S HN 0.331 nan 8.310 nan 0.000 0.513 195 H N 0.109 118.769 119.070 -0.684 0.000 2.652 195 H HA 0.484 5.038 4.556 -0.003 0.000 0.274 195 H C 1.020 176.090 175.328 -0.431 0.000 1.021 195 H CA 0.469 56.085 56.048 -0.719 0.000 1.187 195 H CB 0.893 29.786 29.762 -1.448 0.000 1.505 195 H HN 0.328 nan 8.280 nan 0.000 0.530 196 V N -0.428 119.312 119.914 -0.289 0.000 4.491 196 V HA 0.192 4.310 4.120 -0.002 0.000 0.164 196 V C 0.446 176.438 176.094 -0.170 0.000 1.146 196 V CA 0.487 62.684 62.300 -0.172 0.000 1.322 196 V CB 0.830 32.511 31.823 -0.237 0.000 1.741 196 V HN 0.350 nan 8.190 nan 0.000 0.542 197 S N -1.293 114.281 115.700 -0.210 0.000 2.615 197 S HA 0.310 4.778 4.470 -0.002 0.000 0.268 197 S C -0.090 174.410 174.600 -0.166 0.000 1.146 197 S CA 0.127 58.230 58.200 -0.162 0.000 0.818 197 S CB 1.528 64.661 63.200 -0.112 0.000 1.111 197 S HN 0.285 nan 8.310 nan 0.000 0.465 198 D N 0.960 121.285 120.400 -0.124 0.000 2.123 198 D HA 0.054 4.692 4.640 -0.002 0.000 0.200 198 D C 2.142 178.386 176.300 -0.094 0.000 0.976 198 D CA 1.877 55.815 54.000 -0.104 0.000 0.831 198 D CB -0.506 40.248 40.800 -0.077 0.000 0.974 198 D HN 0.712 nan 8.370 nan 0.000 0.469 199 A N 0.283 123.054 122.820 -0.081 0.000 1.908 199 A HA -0.134 4.185 4.320 -0.002 0.000 0.218 199 A C 2.608 180.143 177.584 -0.083 0.000 1.181 199 A CA 1.613 53.613 52.037 -0.062 0.000 0.627 199 A CB -0.775 18.202 19.000 -0.040 0.000 0.818 199 A HN 0.207 nan 8.150 nan 0.000 0.445 200 V N -0.218 119.609 119.914 -0.144 0.000 2.307 200 V HA -0.230 3.889 4.120 -0.002 0.000 0.245 200 V C 3.079 179.033 176.094 -0.233 0.000 1.045 200 V CA 1.870 64.028 62.300 -0.237 0.000 1.024 200 V CB -1.295 30.229 31.823 -0.499 0.000 0.651 200 V HN 0.623 nan 8.190 nan 0.000 0.449 201 A N -0.795 121.895 122.820 -0.215 0.000 1.917 201 A HA -0.321 3.998 4.320 -0.002 0.000 0.219 201 A C 2.145 179.676 177.584 -0.088 0.000 1.182 201 A CA 2.209 54.157 52.037 -0.148 0.000 0.633 201 A CB -0.479 18.451 19.000 -0.116 0.000 0.819 201 A HN 0.657 nan 8.150 nan 0.000 0.448 202 Q N -0.596 119.162 119.800 -0.070 0.000 2.398 202 Q HA -0.029 4.310 4.340 -0.002 0.000 0.204 202 Q C 2.050 178.030 176.000 -0.033 0.000 0.932 202 Q CA 1.175 56.955 55.803 -0.039 0.000 0.916 202 Q CB 0.061 28.783 28.738 -0.026 0.000 1.024 202 Q HN 0.848 nan 8.270 nan 0.000 0.504 203 S N -1.110 114.569 115.700 -0.034 0.000 2.502 203 S HA 0.081 4.549 4.470 -0.002 0.000 0.215 203 S C 0.958 175.559 174.600 0.001 0.000 1.009 203 S CA -0.307 57.888 58.200 -0.007 0.000 0.908 203 S CB 0.300 63.505 63.200 0.009 0.000 0.801 203 S HN -0.056 nan 8.310 nan 0.000 0.505 204 T N 3.622 118.166 114.554 -0.017 0.000 2.814 204 T HA 0.384 4.733 4.350 -0.002 0.000 0.297 204 T C -0.101 174.583 174.700 -0.026 0.000 0.956 204 T CA -0.201 61.905 62.100 0.009 0.000 1.123 204 T CB 0.456 69.321 68.868 -0.005 0.000 0.902 204 T HN 0.189 nan 8.240 nan 0.000 0.528 205 R N 2.937 123.411 120.500 -0.044 0.000 2.401 205 R HA 0.369 4.708 4.340 -0.002 0.000 0.299 205 R C -0.279 175.944 176.300 -0.128 0.000 1.064 205 R CA 0.089 56.121 56.100 -0.113 0.000 1.000 205 R CB 0.076 30.266 30.300 -0.183 0.000 0.973 205 R HN 0.571 nan 8.270 nan 0.000 0.438 206 I N 5.856 126.326 120.570 -0.166 0.000 2.390 206 I HA 0.301 4.469 4.170 -0.002 0.000 0.283 206 I C 0.024 175.936 176.117 -0.341 0.000 1.016 206 I CA -0.560 60.626 61.300 -0.190 0.000 1.151 206 I CB 0.799 38.704 38.000 -0.157 0.000 1.293 206 I HN 0.524 nan 8.210 nan 0.000 0.458 207 I N 3.010 123.454 120.570 -0.210 0.000 2.566 207 I HA 0.475 4.644 4.170 -0.002 0.000 0.303 207 I C -1.069 175.100 176.117 0.086 0.000 0.983 207 I CA -0.733 60.472 61.300 -0.158 0.000 1.235 207 I CB 1.498 39.441 38.000 -0.094 0.000 1.386 207 I HN 0.469 nan 8.210 nan 0.000 0.494 208 Y N 3.294 123.658 120.300 0.106 0.000 2.320 208 Y HA 0.710 5.258 4.550 -0.003 0.000 0.334 208 Y C 0.072 176.141 175.900 0.283 0.000 1.055 208 Y CA -0.305 58.005 58.100 0.350 0.000 1.143 208 Y CB 1.520 40.277 38.460 0.496 0.000 1.193 208 Y HN 0.836 nan 8.280 nan 0.000 0.477 209 G N 2.014 110.457 108.800 -0.595 0.000 2.524 209 G HA2 0.560 4.519 3.960 -0.002 0.000 0.310 209 G HA3 0.560 4.519 3.960 -0.002 0.000 0.310 209 G C -0.709 173.628 174.900 -0.938 0.000 1.279 209 G CA -0.712 44.048 45.100 -0.568 0.000 0.974 209 G HN 1.361 nan 8.290 nan 0.000 0.484 210 G N -0.354 108.096 108.800 -0.583 0.000 2.781 210 G HA2 0.386 4.345 3.960 -0.002 0.000 0.468 210 G HA3 0.386 4.345 3.960 -0.002 0.000 0.468 210 G C 0.264 175.041 174.900 -0.205 0.000 1.186 210 G CA 0.184 45.027 45.100 -0.429 0.000 1.220 210 G HN 1.801 nan 8.290 nan 0.000 0.564 211 S N -1.686 113.950 115.700 -0.107 0.000 3.749 211 S HA -0.208 4.261 4.470 -0.002 0.000 0.348 211 S C 0.841 175.436 174.600 -0.007 0.000 1.045 211 S CA 0.765 58.945 58.200 -0.032 0.000 1.051 211 S CB -1.157 62.042 63.200 -0.002 0.000 0.898 211 S HN 1.768 nan 8.310 nan 0.000 0.472 212 V N 2.418 122.307 119.914 -0.042 0.000 2.455 212 V HA 0.525 4.643 4.120 -0.002 0.000 0.273 212 V C 1.032 177.069 176.094 -0.095 0.000 1.045 212 V CA 0.549 62.791 62.300 -0.096 0.000 0.976 212 V CB 1.140 32.829 31.823 -0.224 0.000 0.993 212 V HN 0.680 nan 8.190 nan 0.000 0.475 213 T N 1.560 116.057 114.554 -0.094 0.000 2.773 213 T HA 0.559 4.908 4.350 -0.002 0.000 0.278 213 T C 1.248 175.908 174.700 -0.066 0.000 1.011 213 T CA 0.034 62.100 62.100 -0.056 0.000 1.014 213 T CB 1.612 70.461 68.868 -0.032 0.000 1.293 213 T HN 0.563 nan 8.240 nan 0.000 0.554 214 G N -0.540 108.241 108.800 -0.030 0.000 2.448 214 G HA2 0.172 4.130 3.960 -0.002 0.000 0.218 214 G HA3 0.172 4.130 3.960 -0.002 0.000 0.218 214 G C 1.406 176.289 174.900 -0.028 0.000 1.135 214 G CA 0.555 45.640 45.100 -0.025 0.000 0.784 214 G HN 1.029 nan 8.290 nan 0.000 0.543 215 G N 1.209 109.992 108.800 -0.027 0.000 2.448 215 G HA2 -0.140 3.819 3.960 -0.002 0.000 0.218 215 G HA3 -0.140 3.819 3.960 -0.002 0.000 0.218 215 G C 1.464 176.351 174.900 -0.023 0.000 1.135 215 G CA 1.232 46.319 45.100 -0.022 0.000 0.784 215 G HN 0.606 nan 8.290 nan 0.000 0.543 216 N N 0.042 118.722 118.700 -0.033 0.000 2.197 216 N HA -0.044 4.695 4.740 -0.002 0.000 0.201 216 N C 1.886 177.390 175.510 -0.011 0.000 1.148 216 N CA 0.735 53.770 53.050 -0.024 0.000 0.883 216 N CB -0.919 37.549 38.487 -0.031 0.000 1.012 216 N HN 0.350 nan 8.380 nan 0.000 0.507 217 C N 0.248 119.520 119.300 -0.047 0.000 2.450 217 C HA 0.225 4.684 4.460 -0.002 0.000 0.279 217 C C 2.237 177.348 174.990 0.202 0.000 1.335 217 C CA 0.224 59.224 59.018 -0.029 0.000 1.749 217 C CB -0.772 26.862 27.740 -0.176 0.000 1.963 217 C HN 0.234 nan 8.230 nan 0.000 0.501 218 K N 1.111 121.576 120.400 0.109 0.000 2.032 218 K HA -0.166 4.153 4.320 -0.002 0.000 0.209 218 K C 2.219 178.885 176.600 0.110 0.000 1.048 218 K CA 2.118 58.464 56.287 0.099 0.000 0.927 218 K CB -0.294 32.227 32.500 0.036 0.000 0.712 218 K HN 0.639 nan 8.250 nan 0.000 0.441 219 E N 0.695 120.947 120.200 0.087 0.000 2.106 219 E HA -0.125 4.224 4.350 -0.002 0.000 0.192 219 E C 2.097 178.763 176.600 0.110 0.000 0.984 219 E CA 0.677 57.121 56.400 0.074 0.000 0.806 219 E CB 0.036 29.761 29.700 0.041 0.000 0.750 219 E HN 0.194 nan 8.360 nan 0.000 0.458 220 L N 0.250 121.576 121.223 0.171 0.000 2.056 220 L HA -0.149 4.189 4.340 -0.002 0.000 0.207 220 L C 2.442 179.478 176.870 0.277 0.000 1.078 220 L CA 1.029 56.006 54.840 0.228 0.000 0.749 220 L CB -0.264 42.017 42.059 0.369 0.000 0.901 220 L HN 0.146 nan 8.230 nan 0.000 0.433 221 A N -0.628 122.412 122.820 0.367 0.000 2.066 221 A HA -0.128 4.190 4.320 -0.002 0.000 0.218 221 A C 2.257 179.930 177.584 0.147 0.000 1.157 221 A CA 1.349 53.560 52.037 0.290 0.000 0.670 221 A CB -0.447 18.768 19.000 0.359 0.000 0.804 221 A HN 0.484 nan 8.150 nan 0.000 0.453 222 S N -0.402 115.366 115.700 0.114 0.000 2.701 222 S HA 0.112 4.580 4.470 -0.002 0.000 0.220 222 S C 0.429 175.082 174.600 0.088 0.000 0.954 222 S CA -0.368 57.876 58.200 0.073 0.000 0.936 222 S CB -0.164 63.069 63.200 0.057 0.000 0.777 222 S HN 0.459 nan 8.310 nan 0.000 0.518 223 Q N 1.008 120.872 119.800 0.105 0.000 2.259 223 Q HA 0.225 4.564 4.340 -0.002 0.000 0.246 223 Q C 0.615 176.692 176.000 0.128 0.000 0.920 223 Q CA -0.132 55.742 55.803 0.118 0.000 0.895 223 Q CB 0.741 29.549 28.738 0.116 0.000 1.220 223 Q HN 0.612 nan 8.270 nan 0.000 0.439 224 H N 1.451 120.556 119.070 0.060 0.000 2.491 224 H HA -0.046 4.509 4.556 -0.002 0.000 0.290 224 H C 0.086 175.446 175.328 0.053 0.000 1.050 224 H CA 1.719 57.797 56.048 0.050 0.000 1.309 224 H CB 0.680 30.465 29.762 0.039 0.000 1.392 224 H HN 0.529 nan 8.280 nan 0.000 0.554 225 D N -0.261 120.162 120.400 0.038 0.000 2.503 225 D HA 0.100 4.739 4.640 -0.002 0.000 0.218 225 D C -0.551 175.728 176.300 -0.036 0.000 1.183 225 D CA 0.070 54.066 54.000 -0.007 0.000 0.827 225 D CB 1.265 42.136 40.800 0.119 0.000 1.034 225 D HN 0.068 nan 8.370 nan 0.000 0.510 226 V N 2.388 122.310 119.914 0.013 0.000 2.368 226 V HA 0.081 4.199 4.120 -0.002 0.000 0.266 226 V C 0.553 176.568 176.094 -0.131 0.000 1.045 226 V CA -0.064 62.185 62.300 -0.086 0.000 0.899 226 V CB 1.481 33.362 31.823 0.097 0.000 1.006 226 V HN -0.043 nan 8.190 nan 0.000 0.470 227 D N 3.922 124.169 120.400 -0.255 0.000 2.368 227 D HA 0.417 5.056 4.640 -0.002 0.000 0.218 227 D C 0.895 176.863 176.300 -0.554 0.000 1.112 227 D CA 0.973 54.845 54.000 -0.213 0.000 0.834 227 D CB 1.193 41.885 40.800 -0.180 0.000 0.953 227 D HN 0.795 nan 8.370 nan 0.000 0.505 228 G N -0.131 108.152 108.800 -0.862 0.000 2.302 228 G HA2 0.169 4.128 3.960 -0.002 0.000 0.276 228 G HA3 0.169 4.128 3.960 -0.002 0.000 0.276 228 G C -1.715 172.568 174.900 -1.028 0.000 1.316 228 G CA -1.072 43.157 45.100 -1.453 0.000 0.988 228 G HN 0.009 nan 8.290 nan 0.000 0.479 229 F N -0.946 118.925 119.950 -0.131 0.000 2.613 229 F HA 0.757 5.283 4.527 -0.002 0.000 0.310 229 F C -0.299 175.531 175.800 0.049 0.000 1.085 229 F CA -0.892 57.127 58.000 0.031 0.000 0.945 229 F CB 2.194 41.248 39.000 0.090 0.000 1.298 229 F HN 0.484 nan 8.300 nan 0.000 0.455 230 L N 3.177 124.543 121.223 0.238 0.000 2.294 230 L HA 0.727 5.065 4.340 -0.002 0.000 0.283 230 L C -1.157 175.777 176.870 0.106 0.000 1.015 230 L CA -0.485 54.441 54.840 0.143 0.000 0.831 230 L CB 0.939 43.040 42.059 0.070 0.000 1.217 230 L HN 0.382 nan 8.230 nan 0.000 0.420 231 V N 5.613 125.601 119.914 0.123 0.000 2.439 231 V HA 0.638 4.756 4.120 -0.002 0.000 0.282 231 V C 0.893 176.993 176.094 0.009 0.000 1.039 231 V CA 0.141 62.486 62.300 0.076 0.000 0.913 231 V CB 0.815 32.743 31.823 0.175 0.000 0.983 231 V HN 0.872 nan 8.190 nan 0.000 0.460 232 G N 3.100 111.900 108.800 0.000 0.000 2.722 232 G HA2 0.251 4.210 3.960 -0.002 0.000 0.201 232 G HA3 0.251 4.210 3.960 -0.002 0.000 0.201 232 G C 1.352 176.248 174.900 -0.006 0.000 1.926 232 G CA 0.527 45.629 45.100 0.004 0.000 0.872 232 G HN 0.906 nan 8.290 nan 0.000 0.581 233 G N 0.475 109.271 108.800 -0.006 0.000 2.471 233 G HA2 0.165 4.124 3.960 -0.002 0.000 0.219 233 G HA3 0.165 4.124 3.960 -0.002 0.000 0.219 233 G C 1.766 176.655 174.900 -0.019 0.000 1.125 233 G CA 1.497 46.591 45.100 -0.011 0.000 0.775 233 G HN 0.746 nan 8.290 nan 0.000 0.548 234 A N 1.149 123.964 122.820 -0.009 0.000 2.119 234 A HA 0.148 4.466 4.320 -0.002 0.000 0.216 234 A C 2.544 180.131 177.584 0.005 0.000 1.152 234 A CA 1.658 53.705 52.037 0.017 0.000 0.708 234 A CB -0.412 18.616 19.000 0.046 0.000 0.805 234 A HN 0.625 nan 8.150 nan 0.000 0.460 235 S N -0.408 115.212 115.700 -0.134 0.000 2.507 235 S HA 0.012 4.481 4.470 -0.002 0.000 0.235 235 S C 1.369 175.812 174.600 -0.262 0.000 0.988 235 S CA 1.141 59.028 58.200 -0.521 0.000 0.944 235 S CB -0.451 62.409 63.200 -0.565 0.000 0.762 235 S HN 0.461 nan 8.310 nan 0.000 0.526 236 L N -0.449 120.684 121.223 -0.150 0.000 2.590 236 L HA 0.358 4.697 4.340 -0.002 0.000 0.227 236 L C 0.821 177.611 176.870 -0.133 0.000 1.099 236 L CA 0.080 54.786 54.840 -0.224 0.000 0.872 236 L CB 0.075 42.008 42.059 -0.210 0.000 1.088 236 L HN 0.097 nan 8.230 nan 0.000 0.479 237 K N 0.520 120.893 120.400 -0.045 0.000 2.106 237 K HA 0.260 4.579 4.320 -0.002 0.000 0.246 237 K C -1.569 175.064 176.600 0.056 0.000 0.987 237 K CA -1.732 54.551 56.287 -0.007 0.000 0.904 237 K CB 0.925 33.429 32.500 0.006 0.000 1.071 237 K HN -0.306 nan 8.250 nan 0.000 0.453 238 P HA -0.179 nan 4.420 nan 0.000 0.230 238 P C 0.477 177.828 177.300 0.084 0.000 1.158 238 P CA 1.166 64.302 63.100 0.060 0.000 0.769 238 P CB 0.119 31.827 31.700 0.014 0.000 0.807 239 E N -1.133 119.116 120.200 0.082 0.000 2.478 239 E HA -0.148 4.200 4.350 -0.002 0.000 0.198 239 E C 1.583 178.267 176.600 0.140 0.000 1.046 239 E CA -0.082 56.363 56.400 0.075 0.000 0.870 239 E CB -0.856 28.871 29.700 0.045 0.000 0.818 239 E HN 0.029 nan 8.360 nan 0.000 0.527 240 F N 1.918 121.878 119.950 0.016 0.000 2.154 240 F HA -0.203 4.322 4.527 -0.003 0.000 0.301 240 F C 1.888 177.716 175.800 0.046 0.000 1.087 240 F CA 1.084 59.107 58.000 0.039 0.000 1.274 240 F CB -0.385 38.657 39.000 0.070 0.000 1.009 240 F HN -0.081 nan 8.300 nan 0.000 0.485 241 V N 0.413 120.320 119.914 -0.013 0.000 2.332 241 V HA -0.313 3.805 4.120 -0.002 0.000 0.248 241 V C 2.146 178.190 176.094 -0.083 0.000 1.055 241 V CA 2.258 64.495 62.300 -0.104 0.000 1.038 241 V CB -0.719 31.091 31.823 -0.022 0.000 0.651 241 V HN 0.261 nan 8.190 nan 0.000 0.450 242 D N -0.167 120.214 120.400 -0.032 0.000 2.219 242 D HA -0.080 4.558 4.640 -0.002 0.000 0.205 242 D C 2.032 178.329 176.300 -0.006 0.000 0.970 242 D CA 1.183 55.167 54.000 -0.026 0.000 0.851 242 D CB -0.048 40.741 40.800 -0.018 0.000 0.943 242 D HN 0.432 nan 8.370 nan 0.000 0.488 243 I N 0.647 121.217 120.570 -0.001 0.000 2.286 243 I HA -0.166 4.002 4.170 -0.002 0.000 0.245 243 I C 2.394 178.597 176.117 0.144 0.000 1.104 243 I CA 0.491 61.829 61.300 0.064 0.000 1.397 243 I CB -0.065 37.968 38.000 0.055 0.000 1.072 243 I HN -0.102 nan 8.210 nan 0.000 0.417 244 I N 1.108 121.641 120.570 -0.061 0.000 2.264 244 I HA -0.300 3.869 4.170 -0.002 0.000 0.248 244 I C 1.258 177.436 176.117 0.101 0.000 1.111 244 I CA 1.350 62.626 61.300 -0.040 0.000 1.382 244 I CB -0.385 37.455 38.000 -0.266 0.000 1.060 244 I HN 0.311 nan 8.210 nan 0.000 0.418 245 N N 0.958 119.693 118.700 0.059 0.000 2.322 245 N HA 0.167 4.906 4.740 -0.002 0.000 0.216 245 N C 1.446 177.000 175.510 0.073 0.000 1.144 245 N CA 0.453 53.563 53.050 0.101 0.000 0.830 245 N CB 0.479 39.001 38.487 0.058 0.000 1.034 245 N HN 0.252 nan 8.380 nan 0.000 0.484 246 A N 0.940 123.819 122.820 0.100 0.000 2.024 246 A HA -0.116 4.202 4.320 -0.002 0.000 0.220 246 A C 1.826 179.402 177.584 -0.013 0.000 1.164 246 A CA 1.139 53.235 52.037 0.098 0.000 0.643 246 A CB -0.140 19.082 19.000 0.369 0.000 0.806 246 A HN 0.114 nan 8.150 nan 0.000 0.451 247 K N 0.331 120.642 120.400 -0.148 0.000 2.665 247 K HA 0.045 4.363 4.320 -0.002 0.000 0.214 247 K C -0.218 176.442 176.600 0.100 0.000 1.032 247 K CA 0.231 56.411 56.287 -0.178 0.000 1.198 247 K CB -0.253 31.957 32.500 -0.484 0.000 0.941 247 K HN 0.917 nan 8.250 nan 0.000 0.491 248 H N 0.000 119.008 119.070 -0.104 0.000 2.539 248 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 248 H CA 0.000 56.009 56.048 -0.065 0.000 1.023 248 H CB 0.000 29.724 29.762 -0.063 0.000 1.292 248 H HN 0.000 nan 8.280 nan 0.000 0.496