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 3dkx_1_C DATA FIRST_RESID 3 DATA SEQUENCE KEKARYFTFL LYPESIPSDW ELKLETLGVP MAISPLHDKD KSSIKGQKYK DATA SEQUENCE KAHYHVLYIA KNPVTADSVR KKIKLLLGEK SLAMVQVVLN VENMYLYLTH DATA SEQUENCE ESKDAIAKKK HVYDKADIKL INNFDIDRYV TLDVEEKTEL FNVVVSLIRA DATA SEQUENCE YTLQNIFDLY DFIDENGETY GLTINLVNEV IAGKTGFMKL LFDGAYQRSK DATA SEQUENCE R 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.616 176.600 0.027 0.000 0.988 3 K CA 0.000 56.300 56.287 0.022 0.000 0.838 3 K CB 0.000 32.509 32.500 0.015 0.000 1.064 4 E N 2.656 122.877 120.200 0.035 0.000 2.167 4 E HA 0.296 4.646 4.350 -0.001 0.000 0.284 4 E C -0.847 175.793 176.600 0.067 0.000 1.016 4 E CA 0.024 56.447 56.400 0.039 0.000 0.817 4 E CB 1.214 30.933 29.700 0.032 0.000 1.080 4 E HN 0.079 nan 8.360 nan 0.000 0.397 5 K N 0.925 121.359 120.400 0.057 0.000 2.221 5 K HA 0.857 5.177 4.320 -0.001 0.000 0.243 5 K C -0.733 175.898 176.600 0.053 0.000 0.968 5 K CA -0.869 55.474 56.287 0.093 0.000 0.846 5 K CB 2.041 34.583 32.500 0.069 0.000 1.141 5 K HN 0.513 nan 8.250 nan 0.000 0.434 6 A N 1.185 124.067 122.820 0.104 0.000 2.610 6 A HA 0.404 4.723 4.320 -0.001 0.000 0.291 6 A C -0.120 177.444 177.584 -0.033 0.000 1.086 6 A CA -0.691 51.277 52.037 -0.116 0.000 0.677 6 A CB 1.416 20.165 19.000 -0.418 0.000 1.278 6 A HN 0.759 nan 8.150 nan 0.000 0.414 7 R N -0.823 119.484 120.500 -0.321 0.000 2.064 7 R HA 0.092 4.431 4.340 -0.001 0.000 0.221 7 R C -0.499 175.743 176.300 -0.097 0.000 1.136 7 R CA 1.160 57.078 56.100 -0.303 0.000 0.980 7 R CB -0.186 29.608 30.300 -0.843 0.000 0.876 7 R HN 0.680 nan 8.270 nan 0.000 0.437 8 Y N -0.020 120.223 120.300 -0.095 0.000 2.330 8 Y HA 0.381 4.931 4.550 -0.001 0.000 0.336 8 Y C -0.150 175.571 175.900 -0.298 0.000 1.036 8 Y CA -1.147 56.925 58.100 -0.048 0.000 1.125 8 Y CB 0.507 38.925 38.460 -0.070 0.000 1.194 8 Y HN -0.163 nan 8.280 nan 0.000 0.469 9 F N -0.118 120.028 119.950 0.326 0.000 2.664 9 F HA 0.770 5.296 4.527 -0.001 0.000 0.329 9 F C 0.121 176.034 175.800 0.188 0.000 1.090 9 F CA -0.980 57.168 58.000 0.247 0.000 0.978 9 F CB 2.346 41.495 39.000 0.248 0.000 1.378 9 F HN 0.314 nan 8.300 nan 0.000 0.495 10 T N 0.984 115.756 114.554 0.364 0.000 2.942 10 T HA 0.698 5.048 4.350 -0.001 0.000 0.327 10 T C -1.907 172.918 174.700 0.208 0.000 1.360 10 T CA -0.529 61.637 62.100 0.109 0.000 1.055 10 T CB 0.845 69.751 68.868 0.064 0.000 1.261 10 T HN 0.571 nan 8.240 nan 0.000 0.485 11 F N 1.186 121.184 119.950 0.080 0.000 2.773 11 F HA 0.768 5.295 4.527 -0.001 0.000 0.314 11 F C -2.130 173.631 175.800 -0.065 0.000 1.160 11 F CA -1.549 56.458 58.000 0.011 0.000 0.920 11 F CB 0.855 39.842 39.000 -0.022 0.000 1.323 11 F HN 0.451 nan 8.300 nan 0.000 0.457 12 L N 2.493 123.768 121.223 0.087 0.000 2.325 12 L HA 0.649 4.988 4.340 -0.001 0.000 0.279 12 L C -0.769 176.020 176.870 -0.136 0.000 1.054 12 L CA -0.803 53.905 54.840 -0.220 0.000 0.804 12 L CB 1.634 43.459 42.059 -0.390 0.000 1.200 12 L HN 0.537 nan 8.230 nan 0.000 0.436 13 L N 2.692 123.744 121.223 -0.285 0.000 2.365 13 L HA 0.466 4.805 4.340 -0.001 0.000 0.273 13 L C -1.259 175.345 176.870 -0.443 0.000 1.000 13 L CA -0.625 54.074 54.840 -0.235 0.000 0.819 13 L CB 1.933 43.899 42.059 -0.155 0.000 1.284 13 L HN 0.410 nan 8.230 nan 0.000 0.418 14 Y N 3.007 123.251 120.300 -0.093 0.000 2.331 14 Y HA 0.259 4.809 4.550 -0.001 0.000 0.338 14 Y C -1.598 174.221 175.900 -0.135 0.000 0.976 14 Y CA -1.627 56.408 58.100 -0.109 0.000 1.137 14 Y CB 1.310 39.728 38.460 -0.070 0.000 1.172 14 Y HN 0.447 nan 8.280 nan 0.000 0.478 15 P HA -0.295 nan 4.420 nan 0.000 0.216 15 P C 1.311 178.627 177.300 0.026 0.000 1.154 15 P CA 1.992 65.074 63.100 -0.031 0.000 0.865 15 P CB 0.234 31.913 31.700 -0.035 0.000 0.789 16 E N 0.089 120.320 120.200 0.052 0.000 2.333 16 E HA -0.119 4.230 4.350 -0.001 0.000 0.198 16 E C 0.199 176.816 176.600 0.028 0.000 1.007 16 E CA 1.418 57.837 56.400 0.032 0.000 0.845 16 E CB -0.458 29.246 29.700 0.007 0.000 0.766 16 E HN 0.271 nan 8.360 nan 0.000 0.507 17 S N 0.766 116.491 115.700 0.042 0.000 2.794 17 S HA 0.381 4.851 4.470 -0.001 0.000 0.244 17 S C 0.081 174.702 174.600 0.035 0.000 1.045 17 S CA -0.861 57.359 58.200 0.033 0.000 1.114 17 S CB -0.644 62.568 63.200 0.020 0.000 1.085 17 S HN 0.390 nan 8.310 nan 0.000 0.488 18 I N -2.624 117.964 120.570 0.031 0.000 2.686 18 I HA 0.715 4.884 4.170 -0.001 0.000 0.295 18 I C -3.116 173.069 176.117 0.112 0.000 1.114 18 I CA -2.827 58.499 61.300 0.043 0.000 1.038 18 I CB 1.302 39.263 38.000 -0.065 0.000 1.238 18 I HN -0.198 nan 8.210 nan 0.000 0.420 19 P HA 0.018 nan 4.420 nan 0.000 0.267 19 P C 0.779 178.250 177.300 0.285 0.000 1.201 19 P CA -0.048 63.154 63.100 0.170 0.000 0.775 19 P CB 0.653 32.439 31.700 0.144 0.000 0.854 20 S N 0.025 115.852 115.700 0.213 0.000 2.607 20 S HA -0.081 4.388 4.470 -0.001 0.000 0.224 20 S C 0.744 175.429 174.600 0.143 0.000 0.969 20 S CA 0.657 59.002 58.200 0.242 0.000 0.927 20 S CB -0.644 62.640 63.200 0.140 0.000 0.772 20 S HN 0.565 nan 8.310 nan 0.000 0.533 21 D N 0.816 121.264 120.400 0.081 0.000 2.670 21 D HA 0.036 4.676 4.640 -0.001 0.000 0.255 21 D C 1.417 177.647 176.300 -0.117 0.000 1.286 21 D CA -0.706 53.239 54.000 -0.092 0.000 0.830 21 D CB -0.980 39.789 40.800 -0.051 0.000 1.065 21 D HN 0.629 nan 8.370 nan 0.000 0.486 22 W N 1.252 122.551 121.300 -0.003 0.000 2.318 22 W HA -0.177 4.482 4.660 -0.001 0.000 0.313 22 W C 1.395 177.900 176.519 -0.023 0.000 1.221 22 W CA 1.030 58.373 57.345 -0.004 0.000 1.266 22 W CB -1.174 28.287 29.460 0.002 0.000 1.150 22 W HN 0.168 nan 8.180 nan 0.000 0.496 23 E N 1.184 120.710 120.200 -1.125 0.000 2.048 23 E HA -0.308 4.042 4.350 -0.001 0.000 0.202 23 E C 2.360 178.748 176.600 -0.353 0.000 1.021 23 E CA 2.461 58.301 56.400 -0.932 0.000 0.825 23 E CB -0.455 28.514 29.700 -1.218 0.000 0.756 23 E HN 0.190 nan 8.360 nan 0.000 0.454 24 L N 1.297 122.335 121.223 -0.308 0.000 2.013 24 L HA -0.260 4.079 4.340 -0.001 0.000 0.212 24 L C 2.297 179.130 176.870 -0.062 0.000 1.073 24 L CA 1.961 56.711 54.840 -0.150 0.000 0.753 24 L CB -0.317 41.665 42.059 -0.128 0.000 0.890 24 L HN 0.059 nan 8.230 nan 0.000 0.432 25 K N -0.471 119.914 120.400 -0.023 0.000 2.044 25 K HA -0.188 4.132 4.320 -0.001 0.000 0.210 25 K C 2.093 178.730 176.600 0.062 0.000 1.049 25 K CA 1.793 58.103 56.287 0.037 0.000 0.927 25 K CB -0.697 31.854 32.500 0.084 0.000 0.713 25 K HN 0.393 nan 8.250 nan 0.000 0.443 26 L N 1.188 122.467 121.223 0.092 0.000 2.447 26 L HA -0.157 4.182 4.340 -0.001 0.000 0.225 26 L C 2.239 179.158 176.870 0.081 0.000 1.148 26 L CA 0.898 55.816 54.840 0.130 0.000 0.808 26 L CB -0.265 41.908 42.059 0.190 0.000 0.928 26 L HN 0.238 nan 8.230 nan 0.000 0.448 27 E N -0.490 119.730 120.200 0.032 0.000 2.170 27 E HA -0.138 4.212 4.350 -0.001 0.000 0.191 27 E C 2.147 178.762 176.600 0.025 0.000 0.981 27 E CA 1.465 57.876 56.400 0.017 0.000 0.830 27 E CB 0.091 29.784 29.700 -0.013 0.000 0.775 27 E HN 0.559 nan 8.360 nan 0.000 0.470 28 T N -0.565 114.007 114.554 0.029 0.000 3.025 28 T HA -0.077 4.273 4.350 -0.001 0.000 0.270 28 T C 1.890 176.616 174.700 0.042 0.000 1.126 28 T CA 0.534 62.652 62.100 0.030 0.000 1.105 28 T CB -0.214 68.672 68.868 0.029 0.000 0.884 28 T HN 0.072 nan 8.240 nan 0.000 0.522 29 L N 0.491 121.750 121.223 0.060 0.000 2.179 29 L HA 0.225 4.564 4.340 -0.001 0.000 0.208 29 L C 2.274 179.176 176.870 0.054 0.000 1.096 29 L CA 0.892 55.778 54.840 0.077 0.000 0.779 29 L CB -0.988 41.151 42.059 0.135 0.000 0.922 29 L HN 0.621 nan 8.230 nan 0.000 0.443 30 G N 0.760 109.582 108.800 0.036 0.000 2.160 30 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.244 30 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.244 30 G C -0.003 174.904 174.900 0.011 0.000 1.022 30 G CA 0.240 45.355 45.100 0.025 0.000 0.741 30 G HN 0.223 nan 8.290 nan 0.000 0.508 31 V N -2.594 117.308 119.914 -0.020 0.000 2.735 31 V HA 0.798 4.918 4.120 -0.001 0.000 0.310 31 V C -2.087 173.984 176.094 -0.038 0.000 1.061 31 V CA -2.860 59.393 62.300 -0.078 0.000 0.913 31 V CB 2.152 33.795 31.823 -0.301 0.000 1.005 31 V HN 0.052 nan 8.190 nan 0.000 0.428 32 P HA 0.478 nan 4.420 nan 0.000 0.270 32 P C -0.730 176.672 177.300 0.170 0.000 1.223 32 P CA -0.129 63.102 63.100 0.217 0.000 0.785 32 P CB 0.426 32.352 31.700 0.376 0.000 0.923 33 M N 0.572 120.252 119.600 0.134 0.000 2.471 33 M HA 0.568 5.048 4.480 -0.001 0.000 0.284 33 M C -1.341 174.658 176.300 -0.500 0.000 1.203 33 M CA -0.626 54.587 55.300 -0.146 0.000 0.915 33 M CB 2.678 35.251 32.600 -0.044 0.000 1.734 33 M HN 0.269 nan 8.290 nan 0.000 0.485 34 A N 3.348 125.730 122.820 -0.730 0.000 2.350 34 A HA 0.945 5.264 4.320 -0.001 0.000 0.324 34 A C -1.138 176.255 177.584 -0.319 0.000 1.118 34 A CA -0.647 51.023 52.037 -0.612 0.000 0.783 34 A CB 1.088 19.637 19.000 -0.751 0.000 1.236 34 A HN 0.694 nan 8.150 nan 0.000 0.457 35 I N 1.876 122.315 120.570 -0.217 0.000 2.545 35 I HA 0.330 4.500 4.170 -0.001 0.000 0.292 35 I C 0.778 176.816 176.117 -0.132 0.000 1.040 35 I CA -0.332 60.878 61.300 -0.150 0.000 1.068 35 I CB 1.690 39.638 38.000 -0.086 0.000 1.251 35 I HN 0.806 nan 8.210 nan 0.000 0.424 36 S N 6.614 122.254 115.700 -0.100 0.000 2.600 36 S HA 0.433 4.903 4.470 -0.001 0.000 0.265 36 S C -2.470 172.138 174.600 0.012 0.000 1.325 36 S CA -0.881 57.261 58.200 -0.097 0.000 1.002 36 S CB 0.179 63.272 63.200 -0.179 0.000 0.921 36 S HN 0.456 nan 8.310 nan 0.000 0.554 37 P HA 0.023 nan 4.420 nan 0.000 0.270 37 P C 0.108 177.352 177.300 -0.094 0.000 1.223 37 P CA -0.587 62.497 63.100 -0.027 0.000 0.785 37 P CB 0.265 31.894 31.700 -0.118 0.000 0.923 38 L N 3.253 124.422 121.223 -0.091 0.000 2.584 38 L HA -0.055 4.285 4.340 -0.001 0.000 0.272 38 L C 0.463 176.971 176.870 -0.602 0.000 1.195 38 L CA 0.548 55.093 54.840 -0.490 0.000 0.920 38 L CB -0.823 41.004 42.059 -0.386 0.000 1.173 38 L HN 0.463 nan 8.230 nan 0.000 0.489 39 H N 5.284 123.797 119.070 -0.929 0.000 2.969 39 H HA 0.062 4.618 4.556 -0.001 0.000 0.269 39 H C -0.270 174.720 175.328 -0.562 0.000 1.223 39 H CA -0.368 55.131 56.048 -0.916 0.000 1.400 39 H CB 0.573 29.718 29.762 -1.029 0.000 1.500 39 H HN 0.604 nan 8.280 nan 0.000 0.486 40 D N 1.558 121.799 120.400 -0.265 0.000 2.582 40 D HA 0.050 4.689 4.640 -0.001 0.000 0.246 40 D C 0.538 176.615 176.300 -0.372 0.000 1.334 40 D CA -0.398 53.473 54.000 -0.215 0.000 0.805 40 D CB 0.363 41.037 40.800 -0.210 0.000 1.087 40 D HN 0.207 nan 8.370 nan 0.000 0.499 41 K N 0.325 120.493 120.400 -0.387 0.000 2.761 41 K HA 0.213 4.532 4.320 -0.001 0.000 0.196 41 K C -1.029 175.381 176.600 -0.317 0.000 1.134 41 K CA -0.373 55.356 56.287 -0.929 0.000 1.082 41 K CB 0.714 32.507 32.500 -1.177 0.000 0.768 41 K HN -0.104 nan 8.250 nan 0.000 0.475 42 D N 1.715 122.161 120.400 0.077 0.000 2.339 42 D HA 0.051 4.690 4.640 -0.001 0.000 0.256 42 D C -0.289 176.198 176.300 0.311 0.000 1.214 42 D CA 0.115 54.269 54.000 0.257 0.000 0.877 42 D CB 0.765 41.823 40.800 0.430 0.000 1.111 42 D HN -0.090 nan 8.370 nan 0.000 0.478 43 K N 1.103 121.651 120.400 0.246 0.000 2.451 43 K HA 0.071 4.391 4.320 -0.001 0.000 0.280 43 K C 0.338 177.009 176.600 0.119 0.000 1.020 43 K CA 0.123 56.518 56.287 0.180 0.000 1.008 43 K CB 0.524 33.086 32.500 0.103 0.000 0.917 43 K HN 0.188 nan 8.250 nan 0.000 0.478 44 S N 1.567 117.304 115.700 0.063 0.000 2.499 44 S HA 0.088 4.558 4.470 -0.001 0.000 0.279 44 S C 1.054 175.664 174.600 0.017 0.000 1.219 44 S CA -0.723 57.507 58.200 0.049 0.000 1.062 44 S CB 0.925 64.143 63.200 0.030 0.000 0.978 44 S HN 0.634 nan 8.310 nan 0.000 0.489 45 S N 4.958 120.673 115.700 0.025 0.000 2.461 45 S HA 0.145 4.615 4.470 -0.001 0.000 0.228 45 S C 0.812 175.413 174.600 0.002 0.000 1.005 45 S CA 0.016 58.223 58.200 0.012 0.000 0.942 45 S CB -0.617 62.593 63.200 0.018 0.000 0.776 45 S HN 0.756 nan 8.310 nan 0.000 0.514 46 I N 2.846 123.418 120.570 0.004 0.000 2.668 46 I HA 0.033 4.202 4.170 -0.001 0.000 0.285 46 I C 0.626 176.734 176.117 -0.014 0.000 1.168 46 I CA -0.044 61.254 61.300 -0.003 0.000 1.424 46 I CB 0.368 38.368 38.000 -0.001 0.000 1.377 46 I HN 0.216 nan 8.210 nan 0.000 0.560 47 K N 5.069 125.460 120.400 -0.015 0.000 2.382 47 K HA 0.185 4.505 4.320 -0.001 0.000 0.275 47 K C 0.984 177.569 176.600 -0.025 0.000 1.009 47 K CA 0.734 57.009 56.287 -0.020 0.000 0.970 47 K CB 0.488 32.978 32.500 -0.016 0.000 0.934 47 K HN 0.893 nan 8.250 nan 0.000 0.479 48 G N 2.527 111.308 108.800 -0.033 0.000 2.147 48 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.244 48 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.244 48 G C -0.462 174.411 174.900 -0.044 0.000 1.005 48 G CA 0.819 45.898 45.100 -0.036 0.000 0.713 48 G HN 0.731 nan 8.290 nan 0.000 0.515 49 Q N -1.267 118.499 119.800 -0.057 0.000 2.275 49 Q HA 0.694 5.033 4.340 -0.001 0.000 0.258 49 Q C 0.651 176.577 176.000 -0.124 0.000 0.960 49 Q CA -0.488 55.274 55.803 -0.068 0.000 0.801 49 Q CB 1.430 30.150 28.738 -0.031 0.000 1.302 49 Q HN 0.106 nan 8.270 nan 0.000 0.433 50 K N 2.541 122.806 120.400 -0.225 0.000 2.007 50 K HA 0.045 4.364 4.320 -0.001 0.000 0.206 50 K C -0.516 175.752 176.600 -0.553 0.000 1.047 50 K CA 1.354 57.343 56.287 -0.496 0.000 0.937 50 K CB 0.229 32.274 32.500 -0.758 0.000 0.718 50 K HN 0.647 nan 8.250 nan 0.000 0.438 51 Y N 0.532 120.838 120.300 0.010 0.000 2.562 51 Y HA 0.335 4.885 4.550 -0.001 0.000 0.343 51 Y C -0.166 175.764 175.900 0.050 0.000 1.025 51 Y CA -1.537 56.577 58.100 0.025 0.000 1.082 51 Y CB 1.462 39.925 38.460 0.006 0.000 1.264 51 Y HN -0.265 nan 8.280 nan 0.000 0.478 52 K N 0.730 121.294 120.400 0.273 0.000 2.180 52 K HA 0.121 4.440 4.320 -0.001 0.000 0.251 52 K C -0.450 176.282 176.600 0.219 0.000 1.014 52 K CA -0.821 55.595 56.287 0.215 0.000 0.913 52 K CB 0.531 33.181 32.500 0.249 0.000 1.008 52 K HN 0.484 nan 8.250 nan 0.000 0.490 53 K N 1.422 121.932 120.400 0.184 0.000 2.430 53 K HA -0.003 4.316 4.320 -0.001 0.000 0.280 53 K C -0.449 176.320 176.600 0.282 0.000 1.063 53 K CA -0.095 56.297 56.287 0.176 0.000 1.071 53 K CB 0.156 32.716 32.500 0.099 0.000 0.899 53 K HN 0.632 nan 8.250 nan 0.000 0.473 54 A N 5.590 128.491 122.820 0.135 0.000 2.608 54 A HA -0.042 4.278 4.320 -0.001 0.000 0.239 54 A C -0.252 177.318 177.584 -0.023 0.000 1.018 54 A CA 0.573 52.598 52.037 -0.020 0.000 0.766 54 A CB -0.285 18.631 19.000 -0.141 0.000 0.928 54 A HN 0.952 nan 8.150 nan 0.000 0.512 55 H N 0.300 119.175 119.070 -0.326 0.000 3.012 55 H HA 0.612 5.167 4.556 -0.001 0.000 0.367 55 H C -1.965 172.931 175.328 -0.719 0.000 1.211 55 H CA -0.826 54.863 56.048 -0.599 0.000 1.139 55 H CB 0.580 29.922 29.762 -0.700 0.000 1.838 55 H HN 0.481 nan 8.280 nan 0.000 0.550 56 Y N 0.421 120.414 120.300 -0.512 0.000 2.387 56 Y HA 0.302 4.851 4.550 -0.001 0.000 0.330 56 Y C 0.665 176.247 175.900 -0.531 0.000 1.133 56 Y CA -0.459 57.342 58.100 -0.499 0.000 1.152 56 Y CB 1.238 39.428 38.460 -0.449 0.000 1.215 56 Y HN 0.522 nan 8.280 nan 0.000 0.466 57 H N 1.702 120.613 119.070 -0.264 0.000 2.467 57 H HA 0.464 5.019 4.556 -0.001 0.000 0.326 57 H C -1.043 174.119 175.328 -0.277 0.000 1.094 57 H CA -0.494 55.400 56.048 -0.257 0.000 1.253 57 H CB 1.680 31.280 29.762 -0.269 0.000 1.439 57 H HN 0.333 nan 8.280 nan 0.000 0.479 58 V N 5.520 125.243 119.914 -0.318 0.000 2.417 58 V HA 0.177 4.296 4.120 -0.001 0.000 0.291 58 V C 0.259 176.105 176.094 -0.412 0.000 1.024 58 V CA -0.688 61.331 62.300 -0.469 0.000 0.861 58 V CB 2.186 33.461 31.823 -0.913 0.000 0.985 58 V HN 0.542 nan 8.190 nan 0.000 0.436 59 L N 5.660 126.739 121.223 -0.241 0.000 2.257 59 L HA 0.532 4.871 4.340 -0.001 0.000 0.290 59 L C -1.350 175.517 176.870 -0.005 0.000 1.044 59 L CA -0.549 54.223 54.840 -0.113 0.000 0.810 59 L CB 0.825 42.801 42.059 -0.138 0.000 1.193 59 L HN 0.759 nan 8.230 nan 0.000 0.425 60 Y N 5.648 125.970 120.300 0.036 0.000 2.350 60 Y HA 0.533 5.082 4.550 -0.001 0.000 0.338 60 Y C -0.791 175.295 175.900 0.309 0.000 0.961 60 Y CA -0.790 57.420 58.100 0.184 0.000 1.100 60 Y CB 1.462 40.116 38.460 0.324 0.000 1.179 60 Y HN 0.447 nan 8.280 nan 0.000 0.454 61 I N 6.669 127.241 120.570 0.004 0.000 2.460 61 I HA 0.471 4.640 4.170 -0.001 0.000 0.277 61 I C 0.044 176.219 176.117 0.097 0.000 1.057 61 I CA -0.522 60.894 61.300 0.194 0.000 1.179 61 I CB 0.855 38.954 38.000 0.166 0.000 1.329 61 I HN 0.823 nan 8.210 nan 0.000 0.478 62 A N 5.798 128.801 122.820 0.305 0.000 2.466 62 A HA 0.200 4.520 4.320 -0.001 0.000 0.238 62 A C 1.349 179.035 177.584 0.170 0.000 1.074 62 A CA 0.064 52.252 52.037 0.252 0.000 0.774 62 A CB 0.438 19.669 19.000 0.385 0.000 1.015 62 A HN 0.726 nan 8.150 nan 0.000 0.498 63 K N 0.278 120.750 120.400 0.121 0.000 2.103 63 K HA -0.068 4.252 4.320 -0.001 0.000 0.204 63 K C 0.004 176.660 176.600 0.094 0.000 1.052 63 K CA 1.318 57.663 56.287 0.098 0.000 0.945 63 K CB -0.091 32.451 32.500 0.071 0.000 0.722 63 K HN 0.789 nan 8.250 nan 0.000 0.443 64 N N -0.829 117.929 118.700 0.097 0.000 2.416 64 N HA 0.220 4.960 4.740 -0.001 0.000 0.276 64 N C -2.969 172.597 175.510 0.095 0.000 1.261 64 N CA -1.663 51.434 53.050 0.077 0.000 0.790 64 N CB 2.127 40.649 38.487 0.058 0.000 1.554 64 N HN -0.282 nan 8.380 nan 0.000 0.481 65 P HA -0.051 nan 4.420 nan 0.000 0.256 65 P C -0.969 176.400 177.300 0.114 0.000 1.173 65 P CA 0.160 63.309 63.100 0.082 0.000 0.768 65 P CB 0.202 31.923 31.700 0.035 0.000 0.758 66 V N 0.586 120.616 119.914 0.193 0.000 3.141 66 V HA 0.796 4.916 4.120 -0.001 0.000 0.312 66 V C 0.150 176.374 176.094 0.216 0.000 1.157 66 V CA -0.911 61.473 62.300 0.139 0.000 1.041 66 V CB 1.657 33.513 31.823 0.055 0.000 1.071 66 V HN 0.505 nan 8.190 nan 0.000 0.441 67 T N -0.989 113.624 114.554 0.098 0.000 2.849 67 T HA 0.642 4.992 4.350 -0.001 0.000 0.284 67 T C 1.253 175.981 174.700 0.047 0.000 1.004 67 T CA 0.214 62.384 62.100 0.117 0.000 1.021 67 T CB 1.350 70.245 68.868 0.044 0.000 1.013 67 T HN 1.651 nan 8.240 nan 0.000 0.527 68 A N 0.734 123.645 122.820 0.152 0.000 1.969 68 A HA 0.013 4.333 4.320 -0.001 0.000 0.218 68 A C 1.954 179.473 177.584 -0.107 0.000 1.169 68 A CA 1.628 53.712 52.037 0.079 0.000 0.635 68 A CB -1.120 18.005 19.000 0.207 0.000 0.810 68 A HN 0.932 nan 8.150 nan 0.000 0.445 69 D N -0.167 120.195 120.400 -0.064 0.000 2.117 69 D HA -0.133 4.506 4.640 -0.001 0.000 0.197 69 D C 2.496 178.715 176.300 -0.135 0.000 0.987 69 D CA 1.754 55.701 54.000 -0.087 0.000 0.829 69 D CB -0.073 40.698 40.800 -0.048 0.000 0.961 69 D HN 0.548 nan 8.370 nan 0.000 0.460 70 S N -0.321 115.295 115.700 -0.139 0.000 2.365 70 S HA -0.183 4.287 4.470 -0.001 0.000 0.225 70 S C 2.122 176.582 174.600 -0.233 0.000 1.039 70 S CA 1.454 59.564 58.200 -0.150 0.000 1.033 70 S CB -0.797 62.329 63.200 -0.122 0.000 0.887 70 S HN 0.123 nan 8.310 nan 0.000 0.447 71 V N 1.931 121.617 119.914 -0.381 0.000 2.626 71 V HA -0.031 4.088 4.120 -0.001 0.000 0.252 71 V C 2.853 178.654 176.094 -0.488 0.000 1.067 71 V CA 1.824 63.797 62.300 -0.546 0.000 1.081 71 V CB -1.032 30.239 31.823 -0.919 0.000 0.686 71 V HN 0.467 nan 8.190 nan 0.000 0.468 72 R N 0.554 120.839 120.500 -0.360 0.000 2.070 72 R HA -0.186 4.154 4.340 -0.001 0.000 0.233 72 R C 2.440 178.595 176.300 -0.242 0.000 1.137 72 R CA 1.858 57.778 56.100 -0.300 0.000 0.945 72 R CB -0.159 30.028 30.300 -0.188 0.000 0.845 72 R HN 0.436 nan 8.270 nan 0.000 0.430 73 K N 0.101 120.393 120.400 -0.180 0.000 2.057 73 K HA -0.179 4.141 4.320 -0.001 0.000 0.207 73 K C 2.081 178.604 176.600 -0.128 0.000 1.049 73 K CA 1.541 57.751 56.287 -0.128 0.000 0.931 73 K CB -0.106 32.338 32.500 -0.094 0.000 0.714 73 K HN -0.061 nan 8.250 nan 0.000 0.440 74 K N 1.536 121.846 120.400 -0.150 0.000 2.127 74 K HA -0.162 4.157 4.320 -0.001 0.000 0.208 74 K C 1.762 178.298 176.600 -0.107 0.000 1.047 74 K CA 1.564 57.785 56.287 -0.111 0.000 0.927 74 K CB -0.111 32.321 32.500 -0.113 0.000 0.716 74 K HN 0.386 nan 8.250 nan 0.000 0.450 75 I N -2.914 117.541 120.570 -0.191 0.000 3.968 75 I HA 0.067 4.236 4.170 -0.001 0.000 0.328 75 I C 1.083 177.122 176.117 -0.129 0.000 1.290 75 I CA 0.116 61.318 61.300 -0.163 0.000 1.163 75 I CB 0.213 38.049 38.000 -0.274 0.000 1.024 75 I HN -0.033 nan 8.210 nan 0.000 0.413 76 K N 1.074 121.395 120.400 -0.131 0.000 2.062 76 K HA 0.042 4.361 4.320 -0.001 0.000 0.205 76 K C 1.988 178.559 176.600 -0.049 0.000 1.051 76 K CA 1.229 57.465 56.287 -0.084 0.000 0.941 76 K CB -0.143 32.306 32.500 -0.084 0.000 0.719 76 K HN 0.331 nan 8.250 nan 0.000 0.440 77 L N 1.250 122.444 121.223 -0.049 0.000 2.191 77 L HA -0.156 4.183 4.340 -0.001 0.000 0.212 77 L C 2.334 179.198 176.870 -0.010 0.000 1.103 77 L CA 0.650 55.474 54.840 -0.027 0.000 0.769 77 L CB -0.134 41.908 42.059 -0.028 0.000 0.908 77 L HN 0.235 nan 8.230 nan 0.000 0.438 78 L N -0.722 120.496 121.223 -0.008 0.000 2.049 78 L HA -0.096 4.243 4.340 -0.001 0.000 0.203 78 L C 1.872 178.762 176.870 0.033 0.000 1.074 78 L CA 1.699 56.551 54.840 0.020 0.000 0.749 78 L CB -0.029 42.050 42.059 0.034 0.000 0.907 78 L HN 0.271 nan 8.230 nan 0.000 0.439 79 L N -0.941 120.297 121.223 0.026 0.000 2.766 79 L HA 0.347 4.686 4.340 -0.001 0.000 0.242 79 L C 0.409 177.294 176.870 0.026 0.000 1.136 79 L CA 0.240 55.108 54.840 0.046 0.000 0.933 79 L CB 0.466 42.563 42.059 0.064 0.000 1.241 79 L HN 0.390 nan 8.230 nan 0.000 0.522 80 G N 0.475 109.278 108.800 0.005 0.000 2.697 80 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.686 80 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.686 80 G C 0.045 174.937 174.900 -0.013 0.000 1.179 80 G CA -0.612 44.488 45.100 -0.000 0.000 0.765 80 G HN 0.201 nan 8.290 nan 0.000 0.649 81 E N 0.038 120.228 120.200 -0.017 0.000 2.333 81 E HA -0.116 4.233 4.350 -0.001 0.000 0.200 81 E C 1.741 178.327 176.600 -0.022 0.000 1.010 81 E CA 1.316 57.701 56.400 -0.025 0.000 0.841 81 E CB 0.015 29.701 29.700 -0.023 0.000 0.757 81 E HN 0.439 nan 8.360 nan 0.000 0.508 82 K N -0.217 120.176 120.400 -0.012 0.000 2.699 82 K HA 0.109 4.428 4.320 -0.001 0.000 0.210 82 K C 0.364 176.974 176.600 0.017 0.000 1.076 82 K CA -0.032 56.251 56.287 -0.008 0.000 1.109 82 K CB 0.933 33.422 32.500 -0.018 0.000 0.862 82 K HN -0.014 nan 8.250 nan 0.000 0.470 83 S N -0.510 115.202 115.700 0.021 0.000 2.554 83 S HA 0.253 4.722 4.470 -0.001 0.000 0.226 83 S C 0.211 174.854 174.600 0.071 0.000 0.980 83 S CA -0.486 57.748 58.200 0.056 0.000 0.939 83 S CB 0.131 63.346 63.200 0.025 0.000 0.832 83 S HN 0.113 nan 8.310 nan 0.000 0.486 84 L N 2.117 123.367 121.223 0.044 0.000 2.377 84 L HA 0.774 5.114 4.340 -0.001 0.000 0.270 84 L C -0.472 176.430 176.870 0.053 0.000 0.991 84 L CA -0.303 54.542 54.840 0.008 0.000 0.851 84 L CB 1.671 43.662 42.059 -0.113 0.000 1.218 84 L HN 0.294 nan 8.230 nan 0.000 0.420 85 A N 4.115 127.004 122.820 0.115 0.000 2.374 85 A HA 0.843 5.163 4.320 -0.001 0.000 0.317 85 A C 0.156 177.801 177.584 0.102 0.000 1.094 85 A CA -0.417 51.689 52.037 0.115 0.000 0.765 85 A CB 1.510 20.631 19.000 0.202 0.000 1.268 85 A HN 0.635 nan 8.150 nan 0.000 0.438 86 M N 0.210 119.861 119.600 0.085 0.000 2.503 86 M HA -0.120 4.360 4.480 -0.001 0.000 0.208 86 M C 0.093 176.477 176.300 0.140 0.000 0.434 86 M CA 0.281 55.637 55.300 0.093 0.000 0.551 86 M CB -2.903 29.744 32.600 0.078 0.000 2.025 86 M HN 0.657 nan 8.290 nan 0.000 0.827 87 V N 1.506 121.503 119.914 0.138 0.000 2.393 87 V HA 0.035 4.155 4.120 -0.001 0.000 0.257 87 V C 1.076 177.284 176.094 0.189 0.000 1.040 87 V CA 0.347 62.761 62.300 0.189 0.000 1.097 87 V CB -0.380 31.484 31.823 0.068 0.000 1.101 87 V HN 0.502 nan 8.190 nan 0.000 0.479 88 Q N 3.022 122.949 119.800 0.211 0.000 2.297 88 Q HA 0.725 5.065 4.340 -0.001 0.000 0.268 88 Q C -0.349 175.734 176.000 0.139 0.000 1.045 88 Q CA -0.923 54.968 55.803 0.146 0.000 0.861 88 Q CB 2.713 31.500 28.738 0.081 0.000 1.344 88 Q HN 0.541 nan 8.270 nan 0.000 0.452 89 V N 0.808 120.727 119.914 0.008 0.000 2.834 89 V HA 0.422 4.542 4.120 -0.001 0.000 0.301 89 V C -0.700 175.323 176.094 -0.118 0.000 1.066 89 V CA -0.271 61.898 62.300 -0.218 0.000 1.052 89 V CB 1.374 33.027 31.823 -0.284 0.000 1.021 89 V HN 0.570 nan 8.190 nan 0.000 0.480 90 V N 6.758 126.596 119.914 -0.126 0.000 2.448 90 V HA 0.370 4.489 4.120 -0.001 0.000 0.295 90 V C 0.669 176.792 176.094 0.048 0.000 1.025 90 V CA -0.318 61.980 62.300 -0.004 0.000 0.859 90 V CB 1.518 33.376 31.823 0.058 0.000 0.988 90 V HN 0.937 nan 8.190 nan 0.000 0.431 91 L N 2.837 124.080 121.223 0.033 0.000 2.408 91 L HA 0.327 4.667 4.340 -0.001 0.000 0.215 91 L C 0.759 177.678 176.870 0.081 0.000 1.081 91 L CA 0.465 55.337 54.840 0.054 0.000 0.840 91 L CB 0.123 42.193 42.059 0.018 0.000 1.002 91 L HN 0.638 nan 8.230 nan 0.000 0.468 92 N N -0.450 118.279 118.700 0.048 0.000 2.617 92 N HA 0.164 4.903 4.740 -0.001 0.000 0.263 92 N C 0.487 175.992 175.510 -0.008 0.000 1.074 92 N CA -0.196 52.872 53.050 0.030 0.000 0.841 92 N CB 1.370 39.875 38.487 0.030 0.000 1.221 92 N HN -0.228 nan 8.380 nan 0.000 0.529 93 V N 2.391 122.241 119.914 -0.107 0.000 2.278 93 V HA -0.246 3.874 4.120 -0.001 0.000 0.251 93 V C 2.226 178.315 176.094 -0.008 0.000 1.062 93 V CA 2.204 64.395 62.300 -0.181 0.000 1.038 93 V CB -0.458 31.054 31.823 -0.519 0.000 0.646 93 V HN 0.732 nan 8.190 nan 0.000 0.447 94 E N 0.197 120.403 120.200 0.010 0.000 2.077 94 E HA -0.301 4.048 4.350 -0.001 0.000 0.193 94 E C 2.084 178.766 176.600 0.137 0.000 0.989 94 E CA 1.731 58.180 56.400 0.083 0.000 0.800 94 E CB -0.168 29.562 29.700 0.050 0.000 0.746 94 E HN 0.685 nan 8.360 nan 0.000 0.452 95 N N 0.073 118.828 118.700 0.091 0.000 2.069 95 N HA -0.228 4.512 4.740 -0.001 0.000 0.191 95 N C 1.846 177.436 175.510 0.133 0.000 1.031 95 N CA 1.877 54.987 53.050 0.100 0.000 0.852 95 N CB -0.183 38.337 38.487 0.055 0.000 1.018 95 N HN 0.128 nan 8.380 nan 0.000 0.423 96 M N -0.749 118.909 119.600 0.096 0.000 2.159 96 M HA -0.088 4.392 4.480 -0.001 0.000 0.263 96 M C 1.749 178.148 176.300 0.164 0.000 1.063 96 M CA 1.393 56.751 55.300 0.097 0.000 1.110 96 M CB -0.785 31.837 32.600 0.037 0.000 1.374 96 M HN 0.395 nan 8.290 nan 0.000 0.411 97 Y N -0.023 120.313 120.300 0.061 0.000 2.181 97 Y HA -0.139 4.410 4.550 -0.001 0.000 0.288 97 Y C 1.663 177.612 175.900 0.082 0.000 1.146 97 Y CA 1.886 60.024 58.100 0.063 0.000 1.164 97 Y CB -0.197 38.329 38.460 0.111 0.000 0.982 97 Y HN 0.259 nan 8.280 nan 0.000 0.515 98 L N -1.030 120.346 121.223 0.256 0.000 2.291 98 L HA -0.191 4.148 4.340 -0.001 0.000 0.214 98 L C 1.896 178.838 176.870 0.121 0.000 1.120 98 L CA 1.007 55.947 54.840 0.167 0.000 0.799 98 L CB -0.505 41.668 42.059 0.191 0.000 0.925 98 L HN 0.322 nan 8.230 nan 0.000 0.446 99 Y N 0.169 120.479 120.300 0.016 0.000 2.516 99 Y HA -0.085 4.464 4.550 -0.001 0.000 0.291 99 Y C 2.108 177.979 175.900 -0.049 0.000 1.131 99 Y CA 0.772 58.889 58.100 0.029 0.000 1.281 99 Y CB 0.071 38.536 38.460 0.009 0.000 1.013 99 Y HN 0.063 nan 8.280 nan 0.000 0.554 100 L N -0.346 120.818 121.223 -0.098 0.000 2.265 100 L HA -0.161 4.178 4.340 -0.001 0.000 0.215 100 L C 1.820 178.620 176.870 -0.117 0.000 1.117 100 L CA 1.824 56.548 54.840 -0.193 0.000 0.782 100 L CB -0.580 41.317 42.059 -0.270 0.000 0.914 100 L HN 0.373 nan 8.230 nan 0.000 0.441 101 T N -6.120 108.361 114.554 -0.122 0.000 3.145 101 T HA 0.145 4.495 4.350 -0.001 0.000 0.281 101 T C 0.315 174.996 174.700 -0.032 0.000 1.003 101 T CA -0.429 61.654 62.100 -0.028 0.000 0.901 101 T CB -0.318 68.541 68.868 -0.015 0.000 1.112 101 T HN 0.399 nan 8.240 nan 0.000 0.535 102 H N 1.400 120.385 119.070 -0.141 0.000 2.756 102 H HA -0.114 4.442 4.556 -0.001 0.000 0.315 102 H C 0.192 175.458 175.328 -0.104 0.000 1.210 102 H CA 0.716 56.629 56.048 -0.224 0.000 1.150 102 H CB -1.171 28.453 29.762 -0.230 0.000 1.463 102 H HN 0.606 nan 8.280 nan 0.000 0.427 103 E N -0.228 120.011 120.200 0.066 0.000 2.660 103 E HA 0.077 4.426 4.350 -0.001 0.000 0.216 103 E C 0.455 177.108 176.600 0.088 0.000 0.986 103 E CA 0.418 56.852 56.400 0.056 0.000 1.037 103 E CB 0.819 30.544 29.700 0.040 0.000 1.041 103 E HN 0.402 nan 8.360 nan 0.000 0.480 104 S N 0.612 116.394 115.700 0.137 0.000 2.593 104 S HA 0.168 4.637 4.470 -0.001 0.000 0.269 104 S C 1.044 175.711 174.600 0.111 0.000 1.334 104 S CA -0.526 57.763 58.200 0.148 0.000 1.015 104 S CB 1.841 65.175 63.200 0.223 0.000 0.912 104 S HN -0.006 nan 8.310 nan 0.000 0.541 105 K N 1.325 121.776 120.400 0.085 0.000 2.044 105 K HA -0.190 4.129 4.320 -0.001 0.000 0.210 105 K C 1.946 178.583 176.600 0.063 0.000 1.049 105 K CA 1.976 58.299 56.287 0.060 0.000 0.927 105 K CB -0.423 32.106 32.500 0.048 0.000 0.713 105 K HN 0.856 nan 8.250 nan 0.000 0.443 106 D N 0.863 121.312 120.400 0.080 0.000 2.123 106 D HA -0.200 4.439 4.640 -0.001 0.000 0.196 106 D C 1.822 178.182 176.300 0.101 0.000 0.992 106 D CA 1.643 55.691 54.000 0.080 0.000 0.833 106 D CB -0.289 40.553 40.800 0.070 0.000 0.954 106 D HN 0.213 nan 8.370 nan 0.000 0.455 107 A N 0.756 123.671 122.820 0.158 0.000 1.929 107 A HA 0.016 4.335 4.320 -0.001 0.000 0.216 107 A C 2.547 180.127 177.584 -0.006 0.000 1.176 107 A CA 0.678 52.772 52.037 0.095 0.000 0.628 107 A CB -0.717 18.340 19.000 0.095 0.000 0.816 107 A HN 0.230 nan 8.150 nan 0.000 0.444 108 I N -0.125 120.456 120.570 0.018 0.000 2.226 108 I HA -0.303 3.866 4.170 -0.001 0.000 0.245 108 I C 2.984 179.096 176.117 -0.008 0.000 1.100 108 I CA 1.014 62.310 61.300 -0.008 0.000 1.374 108 I CB -0.288 37.715 38.000 0.005 0.000 1.057 108 I HN 0.368 nan 8.210 nan 0.000 0.413 109 A N 0.915 123.741 122.820 0.010 0.000 1.859 109 A HA -0.264 4.055 4.320 -0.001 0.000 0.217 109 A C 2.092 179.676 177.584 0.001 0.000 1.198 109 A CA 1.848 53.891 52.037 0.009 0.000 0.629 109 A CB -0.611 18.401 19.000 0.021 0.000 0.830 109 A HN 0.378 nan 8.150 nan 0.000 0.446 110 K N 0.497 120.899 120.400 0.003 0.000 2.611 110 K HA -0.015 4.304 4.320 -0.001 0.000 0.193 110 K C -0.197 176.384 176.600 -0.032 0.000 1.026 110 K CA 0.669 56.952 56.287 -0.006 0.000 1.063 110 K CB -0.301 32.203 32.500 0.007 0.000 0.839 110 K HN 0.731 nan 8.250 nan 0.000 0.505 111 K N 0.720 121.096 120.400 -0.039 0.000 3.356 111 K HA -0.260 4.059 4.320 -0.001 0.000 0.270 111 K C -1.070 175.480 176.600 -0.085 0.000 0.901 111 K CA 1.072 57.327 56.287 -0.054 0.000 0.688 111 K CB -1.766 30.713 32.500 -0.034 0.000 1.460 111 K HN 0.170 nan 8.250 nan 0.000 0.458 112 K N 0.774 121.080 120.400 -0.155 0.000 2.118 112 K HA 0.127 4.446 4.320 -0.001 0.000 0.240 112 K C 0.411 176.905 176.600 -0.177 0.000 1.035 112 K CA -0.775 55.359 56.287 -0.255 0.000 0.899 112 K CB 0.327 32.416 32.500 -0.686 0.000 1.085 112 K HN 0.297 nan 8.250 nan 0.000 0.498 113 H N 0.981 119.916 119.070 -0.225 0.000 2.646 113 H HA 0.117 4.672 4.556 -0.001 0.000 0.325 113 H C -0.967 174.158 175.328 -0.338 0.000 1.075 113 H CA -0.419 55.476 56.048 -0.255 0.000 1.421 113 H CB 0.665 30.228 29.762 -0.331 0.000 1.461 113 H HN 0.120 nan 8.280 nan 0.000 0.525 114 V N 7.705 127.163 119.914 -0.760 0.000 2.488 114 V HA 0.089 4.209 4.120 -0.001 0.000 0.277 114 V C -0.169 175.561 176.094 -0.605 0.000 1.046 114 V CA -0.143 61.849 62.300 -0.514 0.000 0.986 114 V CB -0.145 31.477 31.823 -0.335 0.000 0.989 114 V HN 0.628 nan 8.190 nan 0.000 0.475 115 Y N 1.227 121.432 120.300 -0.158 0.000 2.545 115 Y HA 0.390 4.940 4.550 -0.001 0.000 0.324 115 Y C 0.629 176.474 175.900 -0.092 0.000 1.220 115 Y CA -0.853 57.180 58.100 -0.111 0.000 1.290 115 Y CB 0.834 39.194 38.460 -0.168 0.000 1.355 115 Y HN 0.483 nan 8.280 nan 0.000 0.516 116 D N 1.109 121.594 120.400 0.141 0.000 2.325 116 D HA 0.050 4.690 4.640 -0.001 0.000 0.251 116 D C 0.616 176.937 176.300 0.036 0.000 1.196 116 D CA 0.059 54.093 54.000 0.057 0.000 0.866 116 D CB 1.224 42.055 40.800 0.051 0.000 1.101 116 D HN 0.491 nan 8.370 nan 0.000 0.476 117 K N 2.771 123.183 120.400 0.020 0.000 2.281 117 K HA -0.127 4.193 4.320 -0.001 0.000 0.203 117 K C 1.528 178.138 176.600 0.017 0.000 1.046 117 K CA 1.184 57.477 56.287 0.010 0.000 0.938 117 K CB 0.139 32.657 32.500 0.030 0.000 0.737 117 K HN 0.432 nan 8.250 nan 0.000 0.458 118 A N 0.532 123.365 122.820 0.021 0.000 2.067 118 A HA -0.079 4.241 4.320 -0.001 0.000 0.217 118 A C 1.159 178.753 177.584 0.016 0.000 1.156 118 A CA 1.270 53.320 52.037 0.022 0.000 0.683 118 A CB -0.032 18.980 19.000 0.020 0.000 0.808 118 A HN 0.268 nan 8.150 nan 0.000 0.455 119 D N -0.075 120.334 120.400 0.014 0.000 2.349 119 D HA 0.138 4.778 4.640 -0.001 0.000 0.224 119 D C 0.437 176.737 176.300 0.000 0.000 1.029 119 D CA 0.114 54.122 54.000 0.014 0.000 0.879 119 D CB 0.002 40.816 40.800 0.022 0.000 0.906 119 D HN 0.445 nan 8.370 nan 0.000 0.528 120 I N 0.928 121.486 120.570 -0.019 0.000 2.754 120 I HA -0.028 4.142 4.170 -0.001 0.000 0.285 120 I C 0.417 176.516 176.117 -0.031 0.000 1.166 120 I CA 0.314 61.584 61.300 -0.051 0.000 1.417 120 I CB 0.488 38.440 38.000 -0.081 0.000 1.382 120 I HN -0.418 nan 8.210 nan 0.000 0.588 121 K N 5.561 125.929 120.400 -0.054 0.000 2.376 121 K HA 0.521 4.841 4.320 -0.001 0.000 0.257 121 K C -1.457 175.111 176.600 -0.054 0.000 0.939 121 K CA -0.549 55.706 56.287 -0.053 0.000 0.809 121 K CB 1.571 34.019 32.500 -0.086 0.000 1.121 121 K HN 0.201 nan 8.250 nan 0.000 0.425 122 L N 4.350 125.572 121.223 -0.002 0.000 2.265 122 L HA 0.434 4.773 4.340 -0.001 0.000 0.289 122 L C -0.589 176.304 176.870 0.037 0.000 1.033 122 L CA -0.626 54.242 54.840 0.048 0.000 0.814 122 L CB 0.515 42.671 42.059 0.161 0.000 1.203 122 L HN 0.568 nan 8.230 nan 0.000 0.423 123 I N 4.415 125.001 120.570 0.028 0.000 2.359 123 I HA 0.369 4.539 4.170 -0.001 0.000 0.294 123 I C 0.404 176.573 176.117 0.087 0.000 0.987 123 I CA -0.013 61.305 61.300 0.029 0.000 1.225 123 I CB 0.625 38.628 38.000 0.006 0.000 1.366 123 I HN 0.529 nan 8.210 nan 0.000 0.466 124 N N 5.527 124.264 118.700 0.061 0.000 2.756 124 N HA -0.227 4.512 4.740 -0.001 0.000 0.248 124 N C -0.585 174.983 175.510 0.097 0.000 1.062 124 N CA 0.494 53.584 53.050 0.068 0.000 0.696 124 N CB -1.204 37.322 38.487 0.064 0.000 0.946 124 N HN 0.742 nan 8.380 nan 0.000 0.548 125 N N -1.104 117.651 118.700 0.092 0.000 2.686 125 N HA -0.271 4.468 4.740 -0.001 0.000 0.261 125 N C -0.375 175.215 175.510 0.133 0.000 1.001 125 N CA 0.906 54.009 53.050 0.089 0.000 0.764 125 N CB -1.226 37.283 38.487 0.037 0.000 0.898 125 N HN 0.468 nan 8.380 nan 0.000 0.544 126 F N 1.638 121.621 119.950 0.054 0.000 2.427 126 F HA 0.324 4.851 4.527 -0.001 0.000 0.352 126 F C 0.302 176.153 175.800 0.085 0.000 1.100 126 F CA -0.626 57.436 58.000 0.104 0.000 1.191 126 F CB 0.753 39.822 39.000 0.115 0.000 1.128 126 F HN 0.023 nan 8.300 nan 0.000 0.533 127 D N 6.944 127.100 120.400 -0.406 0.000 2.696 127 D HA 0.146 4.786 4.640 -0.001 0.000 0.251 127 D C 0.772 176.771 176.300 -0.502 0.000 1.188 127 D CA -0.389 53.443 54.000 -0.280 0.000 0.876 127 D CB 1.506 42.185 40.800 -0.201 0.000 1.334 127 D HN 0.593 nan 8.370 nan 0.000 0.540 128 I N 2.767 123.140 120.570 -0.328 0.000 2.493 128 I HA -0.160 4.009 4.170 -0.001 0.000 0.254 128 I C 1.066 177.032 176.117 -0.251 0.000 1.160 128 I CA 1.152 62.236 61.300 -0.360 0.000 1.445 128 I CB -0.039 37.446 38.000 -0.859 0.000 1.086 128 I HN 0.467 nan 8.210 nan 0.000 0.433 129 D N 0.408 120.667 120.400 -0.234 0.000 2.264 129 D HA -0.125 4.515 4.640 -0.001 0.000 0.208 129 D C 1.998 178.156 176.300 -0.236 0.000 0.966 129 D CA 0.564 54.455 54.000 -0.182 0.000 0.864 129 D CB 0.030 40.749 40.800 -0.134 0.000 0.933 129 D HN 0.422 nan 8.370 nan 0.000 0.499 130 R N -0.304 119.965 120.500 -0.385 0.000 2.276 130 R HA -0.049 4.290 4.340 -0.001 0.000 0.203 130 R C 0.984 176.864 176.300 -0.700 0.000 1.017 130 R CA 0.448 56.220 56.100 -0.547 0.000 1.010 130 R CB 0.085 29.966 30.300 -0.698 0.000 0.900 130 R HN 0.318 nan 8.270 nan 0.000 0.469 131 Y N -0.698 119.453 120.300 -0.248 0.000 2.458 131 Y HA 0.199 4.748 4.550 -0.001 0.000 0.256 131 Y C 0.486 176.293 175.900 -0.155 0.000 1.159 131 Y CA -0.228 57.738 58.100 -0.224 0.000 1.261 131 Y CB 0.951 39.220 38.460 -0.318 0.000 1.119 131 Y HN -0.303 nan 8.280 nan 0.000 0.524 132 V N -0.271 119.615 119.914 -0.047 0.000 2.680 132 V HA 0.667 4.786 4.120 -0.001 0.000 0.309 132 V C -0.187 175.883 176.094 -0.040 0.000 1.052 132 V CA -0.609 61.673 62.300 -0.029 0.000 0.908 132 V CB 2.033 33.835 31.823 -0.034 0.000 1.001 132 V HN 0.065 nan 8.190 nan 0.000 0.431 133 T N 4.089 118.634 114.554 -0.016 0.000 2.942 133 T HA 0.554 4.904 4.350 -0.001 0.000 0.327 133 T C -1.272 173.428 174.700 0.000 0.000 1.360 133 T CA -0.461 61.630 62.100 -0.015 0.000 1.055 133 T CB 1.133 69.991 68.868 -0.018 0.000 1.261 133 T HN 0.448 nan 8.240 nan 0.000 0.485 134 L N 3.710 124.935 121.223 0.003 0.000 2.395 134 L HA 0.431 4.771 4.340 -0.001 0.000 0.269 134 L C 0.451 177.327 176.870 0.010 0.000 1.133 134 L CA -0.923 53.924 54.840 0.011 0.000 0.812 134 L CB 0.521 42.589 42.059 0.016 0.000 1.125 134 L HN 0.660 nan 8.230 nan 0.000 0.452 135 D N 1.111 121.520 120.400 0.014 0.000 2.377 135 D HA 0.048 4.688 4.640 -0.001 0.000 0.245 135 D C 1.158 177.464 176.300 0.009 0.000 1.196 135 D CA -0.592 53.416 54.000 0.012 0.000 0.962 135 D CB 1.240 42.049 40.800 0.015 0.000 1.127 135 D HN 0.155 nan 8.370 nan 0.000 0.471 136 V N 0.539 120.456 119.914 0.005 0.000 2.282 136 V HA -0.300 3.820 4.120 -0.001 0.000 0.249 136 V C 2.142 178.240 176.094 0.005 0.000 1.057 136 V CA 2.098 64.398 62.300 0.000 0.000 1.032 136 V CB -0.360 31.462 31.823 -0.002 0.000 0.645 136 V HN 0.454 nan 8.190 nan 0.000 0.447 137 E N -0.283 119.923 120.200 0.011 0.000 2.072 137 E HA -0.190 4.159 4.350 -0.001 0.000 0.191 137 E C 2.178 178.792 176.600 0.023 0.000 0.985 137 E CA 1.363 57.773 56.400 0.017 0.000 0.801 137 E CB -0.233 29.477 29.700 0.018 0.000 0.750 137 E HN 0.681 nan 8.360 nan 0.000 0.452 138 E N 0.348 120.563 120.200 0.024 0.000 2.077 138 E HA -0.196 4.153 4.350 -0.001 0.000 0.193 138 E C 1.967 178.589 176.600 0.037 0.000 0.989 138 E CA 1.075 57.493 56.400 0.031 0.000 0.800 138 E CB -0.035 29.683 29.700 0.029 0.000 0.746 138 E HN 0.071 nan 8.360 nan 0.000 0.452 139 K N 0.102 120.520 120.400 0.030 0.000 2.032 139 K HA -0.159 4.161 4.320 -0.001 0.000 0.209 139 K C 2.164 178.797 176.600 0.054 0.000 1.048 139 K CA 1.796 58.104 56.287 0.035 0.000 0.927 139 K CB -0.054 32.451 32.500 0.008 0.000 0.712 139 K HN 0.082 nan 8.250 nan 0.000 0.441 140 T N 0.773 115.348 114.554 0.035 0.000 2.708 140 T HA -0.163 4.187 4.350 -0.001 0.000 0.266 140 T C 1.562 176.311 174.700 0.083 0.000 1.037 140 T CA 1.424 63.557 62.100 0.054 0.000 1.146 140 T CB -0.212 68.672 68.868 0.027 0.000 0.865 140 T HN 0.362 nan 8.240 nan 0.000 0.435 141 E N 0.484 120.717 120.200 0.055 0.000 2.048 141 E HA -0.141 4.208 4.350 -0.001 0.000 0.202 141 E C 2.179 178.806 176.600 0.045 0.000 1.021 141 E CA 1.191 57.618 56.400 0.046 0.000 0.825 141 E CB -0.262 29.462 29.700 0.040 0.000 0.756 141 E HN 0.399 nan 8.360 nan 0.000 0.454 142 L N -0.168 121.090 121.223 0.057 0.000 2.141 142 L HA -0.146 4.193 4.340 -0.001 0.000 0.209 142 L C 2.350 179.235 176.870 0.025 0.000 1.094 142 L CA 0.529 55.397 54.840 0.047 0.000 0.763 142 L CB -0.293 41.802 42.059 0.061 0.000 0.908 142 L HN 0.186 nan 8.230 nan 0.000 0.437 143 F N 1.285 121.188 119.950 -0.079 0.000 2.134 143 F HA -0.242 4.284 4.527 -0.001 0.000 0.299 143 F C 2.110 177.809 175.800 -0.168 0.000 1.097 143 F CA 1.929 59.843 58.000 -0.143 0.000 1.264 143 F CB -0.402 38.483 39.000 -0.191 0.000 1.001 143 F HN 0.121 nan 8.300 nan 0.000 0.479 144 N N -0.491 118.135 118.700 -0.123 0.000 2.166 144 N HA -0.176 4.564 4.740 -0.001 0.000 0.186 144 N C 1.842 177.222 175.510 -0.217 0.000 1.019 144 N CA 1.311 54.249 53.050 -0.187 0.000 0.856 144 N CB -0.194 38.267 38.487 -0.044 0.000 0.993 144 N HN 0.142 nan 8.380 nan 0.000 0.426 145 V N 0.666 120.493 119.914 -0.145 0.000 2.295 145 V HA -0.195 3.925 4.120 -0.001 0.000 0.246 145 V C 2.208 178.163 176.094 -0.232 0.000 1.049 145 V CA 1.336 63.560 62.300 -0.127 0.000 1.024 145 V CB -0.435 31.368 31.823 -0.034 0.000 0.648 145 V HN 0.162 nan 8.190 nan 0.000 0.447 146 V N -0.307 119.431 119.914 -0.294 0.000 2.407 146 V HA -0.227 3.892 4.120 -0.001 0.000 0.248 146 V C 2.397 178.231 176.094 -0.433 0.000 1.055 146 V CA 1.850 63.942 62.300 -0.347 0.000 1.049 146 V CB -0.389 31.210 31.823 -0.374 0.000 0.662 146 V HN 0.415 nan 8.190 nan 0.000 0.455 147 V N 0.963 120.536 119.914 -0.568 0.000 2.261 147 V HA -0.254 3.865 4.120 -0.001 0.000 0.246 147 V C 2.723 178.651 176.094 -0.276 0.000 1.047 147 V CA 2.394 64.417 62.300 -0.461 0.000 1.015 147 V CB -0.956 30.587 31.823 -0.467 0.000 0.642 147 V HN 0.781 nan 8.190 nan 0.000 0.446 148 S N 0.203 115.762 115.700 -0.234 0.000 2.368 148 S HA -0.190 4.279 4.470 -0.001 0.000 0.225 148 S C 2.005 176.488 174.600 -0.195 0.000 1.030 148 S CA 1.663 59.758 58.200 -0.175 0.000 0.999 148 S CB -0.793 62.331 63.200 -0.128 0.000 0.844 148 S HN 0.483 nan 8.310 nan 0.000 0.459 149 L N 0.902 121.972 121.223 -0.256 0.000 2.013 149 L HA -0.103 4.236 4.340 -0.001 0.000 0.212 149 L C 2.695 179.435 176.870 -0.216 0.000 1.073 149 L CA 1.665 56.326 54.840 -0.298 0.000 0.753 149 L CB -0.646 41.122 42.059 -0.485 0.000 0.890 149 L HN 0.337 nan 8.230 nan 0.000 0.432 150 I N -0.647 119.796 120.570 -0.212 0.000 2.226 150 I HA -0.289 3.881 4.170 -0.001 0.000 0.245 150 I C 2.745 178.809 176.117 -0.087 0.000 1.100 150 I CA 1.316 62.541 61.300 -0.126 0.000 1.374 150 I CB -0.336 37.589 38.000 -0.125 0.000 1.057 150 I HN 0.251 nan 8.210 nan 0.000 0.413 151 R N 1.062 121.492 120.500 -0.116 0.000 2.062 151 R HA -0.066 4.274 4.340 -0.001 0.000 0.231 151 R C 2.520 178.729 176.300 -0.151 0.000 1.136 151 R CA 1.384 57.422 56.100 -0.103 0.000 0.948 151 R CB -0.685 29.556 30.300 -0.099 0.000 0.845 151 R HN 0.304 nan 8.270 nan 0.000 0.430 152 A N 0.842 123.525 122.820 -0.229 0.000 1.917 152 A HA -0.187 4.133 4.320 -0.001 0.000 0.219 152 A C 1.258 178.469 177.584 -0.622 0.000 1.182 152 A CA 1.425 53.194 52.037 -0.448 0.000 0.633 152 A CB -0.524 18.130 19.000 -0.577 0.000 0.819 152 A HN 0.449 nan 8.150 nan 0.000 0.448 153 Y N -0.744 119.458 120.300 -0.163 0.000 2.584 153 Y HA 0.221 4.771 4.550 -0.001 0.000 0.254 153 Y C 0.811 176.665 175.900 -0.077 0.000 1.177 153 Y CA 0.256 58.282 58.100 -0.124 0.000 1.216 153 Y CB -0.343 37.981 38.460 -0.228 0.000 1.172 153 Y HN 0.180 nan 8.280 nan 0.000 0.529 154 T N 1.588 116.151 114.554 0.015 0.000 3.549 154 T HA -0.236 4.113 4.350 -0.001 0.000 0.398 154 T C -0.089 174.653 174.700 0.070 0.000 0.766 154 T CA 0.351 62.470 62.100 0.032 0.000 2.007 154 T CB -1.733 67.145 68.868 0.018 0.000 1.727 154 T HN 0.259 nan 8.240 nan 0.000 0.693 155 L N 1.439 122.710 121.223 0.081 0.000 2.385 155 L HA 0.161 4.500 4.340 -0.001 0.000 0.281 155 L C 1.823 178.800 176.870 0.179 0.000 1.106 155 L CA -0.122 54.779 54.840 0.101 0.000 0.856 155 L CB 0.572 42.674 42.059 0.071 0.000 1.186 155 L HN 0.416 nan 8.230 nan 0.000 0.453 156 Q N 2.334 122.189 119.800 0.092 0.000 2.378 156 Q HA -0.033 4.306 4.340 -0.001 0.000 0.205 156 Q C -0.172 175.757 176.000 -0.118 0.000 0.954 156 Q CA 0.546 56.412 55.803 0.105 0.000 0.901 156 Q CB 0.208 29.009 28.738 0.104 0.000 0.981 156 Q HN 0.857 nan 8.270 nan 0.000 0.483 157 N N -2.350 116.043 118.700 -0.510 0.000 3.227 157 N HA 0.030 4.769 4.740 -0.001 0.000 0.241 157 N C -0.336 174.512 175.510 -1.103 0.000 1.480 157 N CA -0.647 51.691 53.050 -1.186 0.000 0.886 157 N CB -0.087 38.090 38.487 -0.517 0.000 1.406 157 N HN -0.079 nan 8.380 nan 0.000 0.514 158 I N -0.384 119.624 120.570 -0.938 0.000 2.614 158 I HA 0.031 4.200 4.170 -0.001 0.000 0.258 158 I C 0.885 176.911 176.117 -0.151 0.000 1.189 158 I CA 0.879 61.911 61.300 -0.446 0.000 1.462 158 I CB -0.119 37.753 38.000 -0.213 0.000 1.092 158 I HN 0.537 nan 8.210 nan 0.000 0.442 159 F N 0.919 120.760 119.950 -0.180 0.000 2.113 159 F HA -0.252 4.275 4.527 -0.001 0.000 0.297 159 F C 2.174 177.988 175.800 0.024 0.000 1.103 159 F CA 1.015 59.037 58.000 0.036 0.000 1.248 159 F CB -0.204 38.809 39.000 0.020 0.000 0.999 159 F HN 0.125 nan 8.300 nan 0.000 0.475 160 D N 0.287 120.768 120.400 0.134 0.000 2.144 160 D HA -0.173 4.467 4.640 -0.001 0.000 0.199 160 D C 2.046 178.405 176.300 0.099 0.000 0.984 160 D CA 0.899 54.956 54.000 0.096 0.000 0.834 160 D CB -0.596 40.230 40.800 0.043 0.000 0.955 160 D HN 0.159 nan 8.370 nan 0.000 0.465 161 L N -0.168 121.069 121.223 0.024 0.000 2.046 161 L HA -0.182 4.157 4.340 -0.001 0.000 0.208 161 L C 1.997 178.942 176.870 0.125 0.000 1.077 161 L CA 1.592 56.455 54.840 0.039 0.000 0.747 161 L CB -0.760 41.294 42.059 -0.008 0.000 0.896 161 L HN -0.036 nan 8.230 nan 0.000 0.432 162 Y N 0.564 120.907 120.300 0.072 0.000 2.097 162 Y HA -0.244 4.305 4.550 -0.001 0.000 0.282 162 Y C 2.575 178.489 175.900 0.023 0.000 1.152 162 Y CA 1.505 59.615 58.100 0.017 0.000 1.136 162 Y CB -1.027 37.375 38.460 -0.096 0.000 0.975 162 Y HN 0.298 nan 8.280 nan 0.000 0.498 163 D N -0.714 119.805 120.400 0.198 0.000 2.104 163 D HA -0.227 4.412 4.640 -0.001 0.000 0.194 163 D C 2.143 178.507 176.300 0.107 0.000 0.994 163 D CA 1.317 55.385 54.000 0.114 0.000 0.830 163 D CB -0.888 39.975 40.800 0.105 0.000 0.959 163 D HN 0.308 nan 8.370 nan 0.000 0.452 164 F N 1.269 121.219 119.950 0.000 0.000 2.161 164 F HA -0.190 4.336 4.527 -0.001 0.000 0.300 164 F C 2.063 177.850 175.800 -0.022 0.000 1.089 164 F CA 1.009 58.976 58.000 -0.055 0.000 1.282 164 F CB 0.007 38.934 39.000 -0.121 0.000 1.010 164 F HN -0.111 nan 8.300 nan 0.000 0.485 165 I N 0.163 120.861 120.570 0.214 0.000 2.353 165 I HA -0.236 3.934 4.170 -0.001 0.000 0.248 165 I C 1.996 178.122 176.117 0.014 0.000 1.119 165 I CA 1.226 62.612 61.300 0.144 0.000 1.417 165 I CB -1.381 36.744 38.000 0.208 0.000 1.078 165 I HN 0.114 nan 8.210 nan 0.000 0.421 166 D N 1.022 121.427 120.400 0.008 0.000 2.133 166 D HA -0.199 4.440 4.640 -0.001 0.000 0.195 166 D C 2.151 178.402 176.300 -0.082 0.000 0.997 166 D CA 1.360 55.340 54.000 -0.034 0.000 0.840 166 D CB 0.051 40.833 40.800 -0.030 0.000 0.947 166 D HN 0.472 nan 8.370 nan 0.000 0.452 167 E N -0.208 119.901 120.200 -0.151 0.000 2.030 167 E HA -0.031 4.319 4.350 -0.001 0.000 0.189 167 E C 1.121 177.575 176.600 -0.243 0.000 0.974 167 E CA 0.658 56.936 56.400 -0.203 0.000 0.807 167 E CB -0.080 29.466 29.700 -0.258 0.000 0.771 167 E HN 0.256 nan 8.360 nan 0.000 0.451 168 N N -0.115 118.342 118.700 -0.406 0.000 2.203 168 N HA 0.067 4.807 4.740 -0.001 0.000 0.207 168 N C 1.328 176.790 175.510 -0.079 0.000 1.130 168 N CA 0.313 53.163 53.050 -0.333 0.000 0.861 168 N CB 0.789 38.899 38.487 -0.629 0.000 1.005 168 N HN 0.093 nan 8.380 nan 0.000 0.507 169 G N 1.757 110.535 108.800 -0.037 0.000 2.513 169 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.219 169 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.219 169 G C 1.300 176.249 174.900 0.081 0.000 1.160 169 G CA 0.976 46.131 45.100 0.091 0.000 0.767 169 G HN 0.394 nan 8.290 nan 0.000 0.571 170 E N -0.212 119.987 120.200 -0.001 0.000 2.106 170 E HA -0.077 4.272 4.350 -0.001 0.000 0.192 170 E C 2.697 179.256 176.600 -0.070 0.000 0.984 170 E CA 1.229 57.617 56.400 -0.020 0.000 0.806 170 E CB -0.411 29.266 29.700 -0.038 0.000 0.750 170 E HN 0.338 nan 8.360 nan 0.000 0.458 171 T N 0.623 115.075 114.554 -0.169 0.000 2.721 171 T HA -0.197 4.152 4.350 -0.001 0.000 0.268 171 T C 1.081 175.522 174.700 -0.432 0.000 1.038 171 T CA 1.467 63.340 62.100 -0.379 0.000 1.145 171 T CB -0.283 68.181 68.868 -0.672 0.000 0.858 171 T HN 0.306 nan 8.240 nan 0.000 0.459 172 Y N -0.115 120.215 120.300 0.050 0.000 2.507 172 Y HA 0.452 5.001 4.550 -0.001 0.000 0.254 172 Y C 1.747 177.677 175.900 0.049 0.000 1.171 172 Y CA -0.292 57.847 58.100 0.065 0.000 1.238 172 Y CB 0.233 38.758 38.460 0.107 0.000 1.148 172 Y HN 0.268 nan 8.280 nan 0.000 0.525 173 G N 0.923 109.798 108.800 0.124 0.000 2.147 173 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.244 173 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.244 173 G C -0.313 174.647 174.900 0.099 0.000 1.005 173 G CA -0.041 45.113 45.100 0.090 0.000 0.713 173 G HN 0.277 nan 8.290 nan 0.000 0.515 174 L N 0.466 121.764 121.223 0.125 0.000 2.330 174 L HA 0.846 5.186 4.340 -0.001 0.000 0.271 174 L C 0.686 177.612 176.870 0.093 0.000 1.013 174 L CA -0.449 54.462 54.840 0.117 0.000 0.816 174 L CB 2.260 44.410 42.059 0.152 0.000 1.287 174 L HN 0.325 nan 8.230 nan 0.000 0.435 175 T N -2.267 112.337 114.554 0.083 0.000 2.865 175 T HA 0.432 4.782 4.350 -0.001 0.000 0.294 175 T C 1.075 175.824 174.700 0.083 0.000 1.119 175 T CA -0.835 61.304 62.100 0.065 0.000 1.007 175 T CB 1.682 70.572 68.868 0.037 0.000 1.225 175 T HN 0.182 nan 8.240 nan 0.000 0.515 176 I N 1.307 121.909 120.570 0.053 0.000 2.099 176 I HA -0.171 3.999 4.170 -0.001 0.000 0.239 176 I C 2.196 178.351 176.117 0.063 0.000 1.066 176 I CA 1.538 62.868 61.300 0.050 0.000 1.324 176 I CB -1.617 36.318 38.000 -0.108 0.000 1.037 176 I HN 0.626 nan 8.210 nan 0.000 0.401 177 N N 0.652 119.362 118.700 0.017 0.000 2.289 177 N HA -0.151 4.588 4.740 -0.001 0.000 0.184 177 N C 1.779 177.316 175.510 0.044 0.000 1.016 177 N CA 0.806 53.868 53.050 0.019 0.000 0.872 177 N CB -0.377 38.105 38.487 -0.008 0.000 0.973 177 N HN 0.195 nan 8.380 nan 0.000 0.433 178 L N 0.476 121.731 121.223 0.054 0.000 2.044 178 L HA 0.002 4.342 4.340 -0.001 0.000 0.205 178 L C 2.112 179.032 176.870 0.084 0.000 1.075 178 L CA 0.923 55.798 54.840 0.059 0.000 0.747 178 L CB -0.742 41.351 42.059 0.057 0.000 0.903 178 L HN -0.105 nan 8.230 nan 0.000 0.435 179 V N 0.461 120.444 119.914 0.115 0.000 2.282 179 V HA -0.363 3.756 4.120 -0.001 0.000 0.249 179 V C 2.368 178.547 176.094 0.143 0.000 1.057 179 V CA 1.987 64.369 62.300 0.138 0.000 1.032 179 V CB -0.797 31.140 31.823 0.190 0.000 0.645 179 V HN 0.524 nan 8.190 nan 0.000 0.447 180 N N -0.072 118.726 118.700 0.164 0.000 2.104 180 N HA -0.224 4.516 4.740 -0.001 0.000 0.190 180 N C 1.898 177.459 175.510 0.086 0.000 1.024 180 N CA 1.758 54.891 53.050 0.139 0.000 0.853 180 N CB -0.389 38.170 38.487 0.121 0.000 1.008 180 N HN 0.667 nan 8.380 nan 0.000 0.424 181 E N 0.527 120.765 120.200 0.064 0.000 2.150 181 E HA -0.079 4.270 4.350 -0.001 0.000 0.193 181 E C 1.655 178.281 176.600 0.044 0.000 0.985 181 E CA 0.560 56.984 56.400 0.040 0.000 0.814 181 E CB 0.238 29.954 29.700 0.026 0.000 0.752 181 E HN 0.042 nan 8.360 nan 0.000 0.466 182 V N 1.951 121.906 119.914 0.068 0.000 2.407 182 V HA -0.188 3.932 4.120 -0.001 0.000 0.245 182 V C 2.312 178.465 176.094 0.099 0.000 1.041 182 V CA 1.606 63.958 62.300 0.086 0.000 1.040 182 V CB -0.334 31.557 31.823 0.113 0.000 0.671 182 V HN 0.477 nan 8.190 nan 0.000 0.455 183 I N -0.917 119.721 120.570 0.114 0.000 3.684 183 I HA 0.358 4.528 4.170 -0.001 0.000 0.304 183 I C 1.126 177.265 176.117 0.037 0.000 1.278 183 I CA -0.035 61.331 61.300 0.110 0.000 1.272 183 I CB -0.511 37.580 38.000 0.152 0.000 1.029 183 I HN 0.120 nan 8.210 nan 0.000 0.458 184 A N 1.726 124.563 122.820 0.028 0.000 2.561 184 A HA 0.355 4.674 4.320 -0.001 0.000 0.234 184 A C 1.597 179.166 177.584 -0.026 0.000 1.055 184 A CA 0.803 52.847 52.037 0.012 0.000 0.756 184 A CB -0.602 18.404 19.000 0.010 0.000 0.986 184 A HN 1.142 nan 8.150 nan 0.000 0.505 185 G N 1.039 109.828 108.800 -0.019 0.000 2.168 185 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.263 185 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.263 185 G C 0.411 175.273 174.900 -0.063 0.000 0.977 185 G CA 0.952 46.029 45.100 -0.038 0.000 0.659 185 G HN 0.892 nan 8.290 nan 0.000 0.533 186 K N -0.159 120.204 120.400 -0.063 0.000 2.734 186 K HA 0.171 4.491 4.320 -0.001 0.000 0.200 186 K C 1.825 178.448 176.600 0.039 0.000 1.120 186 K CA 0.582 56.819 56.287 -0.084 0.000 1.067 186 K CB 0.461 32.739 32.500 -0.370 0.000 0.771 186 K HN 0.375 nan 8.250 nan 0.000 0.481 187 T N -2.743 111.842 114.554 0.053 0.000 2.904 187 T HA -0.070 4.280 4.350 -0.001 0.000 0.267 187 T C 2.061 176.815 174.700 0.090 0.000 1.059 187 T CA 1.258 63.408 62.100 0.084 0.000 1.137 187 T CB -0.192 68.722 68.868 0.077 0.000 0.879 187 T HN 0.249 nan 8.240 nan 0.000 0.467 188 G N 0.463 109.306 108.800 0.072 0.000 2.440 188 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.218 188 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.218 188 G C 1.242 176.190 174.900 0.080 0.000 1.154 188 G CA 0.611 45.742 45.100 0.052 0.000 0.767 188 G HN 0.438 nan 8.290 nan 0.000 0.552 189 F N 0.962 120.898 119.950 -0.023 0.000 2.146 189 F HA 0.074 4.601 4.527 -0.000 0.000 0.298 189 F C 2.731 178.519 175.800 -0.019 0.000 1.096 189 F CA 0.897 58.901 58.000 0.007 0.000 1.275 189 F CB -0.065 38.959 39.000 0.040 0.000 1.008 189 F HN -0.014 nan 8.300 nan 0.000 0.480 190 M N 0.105 119.849 119.600 0.239 0.000 2.149 190 M HA -0.220 4.260 4.480 -0.001 0.000 0.261 190 M C 2.181 178.350 176.300 -0.218 0.000 1.064 190 M CA 1.701 56.941 55.300 -0.101 0.000 1.102 190 M CB -1.248 31.317 32.600 -0.058 0.000 1.369 190 M HN 0.130 nan 8.290 nan 0.000 0.408 191 K N 0.269 120.668 120.400 -0.001 0.000 2.288 191 K HA -0.091 4.229 4.320 -0.001 0.000 0.201 191 K C 1.735 178.342 176.600 0.011 0.000 1.048 191 K CA 0.737 57.054 56.287 0.050 0.000 0.956 191 K CB -0.058 32.485 32.500 0.072 0.000 0.746 191 K HN 0.047 nan 8.250 nan 0.000 0.461 192 L N 1.037 122.250 121.223 -0.017 0.000 2.027 192 L HA -0.036 4.303 4.340 -0.001 0.000 0.206 192 L C 1.997 178.852 176.870 -0.024 0.000 1.074 192 L CA 1.509 56.326 54.840 -0.039 0.000 0.745 192 L CB -0.834 41.152 42.059 -0.122 0.000 0.898 192 L HN 0.251 nan 8.230 nan 0.000 0.433 193 L N -1.979 119.208 121.223 -0.060 0.000 1.976 193 L HA -0.248 4.091 4.340 -0.001 0.000 0.209 193 L C 2.473 179.300 176.870 -0.073 0.000 1.071 193 L CA 1.267 56.036 54.840 -0.118 0.000 0.746 193 L CB -0.784 41.120 42.059 -0.259 0.000 0.890 193 L HN 0.107 nan 8.230 nan 0.000 0.432 194 F N 0.270 120.253 119.950 0.056 0.000 2.126 194 F HA -0.238 4.289 4.527 -0.001 0.000 0.299 194 F C 2.392 178.237 175.800 0.075 0.000 1.096 194 F CA 1.016 59.047 58.000 0.052 0.000 1.255 194 F CB -1.123 37.897 39.000 0.034 0.000 0.997 194 F HN 0.130 nan 8.300 nan 0.000 0.479 195 D N 0.123 120.643 120.400 0.199 0.000 2.116 195 D HA -0.164 4.476 4.640 -0.001 0.000 0.193 195 D C 2.567 178.968 176.300 0.168 0.000 0.998 195 D CA 1.667 55.754 54.000 0.145 0.000 0.836 195 D CB -0.985 39.856 40.800 0.068 0.000 0.951 195 D HN 0.330 nan 8.370 nan 0.000 0.449 196 G N 0.615 109.481 108.800 0.110 0.000 2.421 196 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.216 196 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.216 196 G C 1.738 176.698 174.900 0.099 0.000 1.171 196 G CA 1.586 46.735 45.100 0.082 0.000 0.775 196 G HN 0.418 nan 8.290 nan 0.000 0.543 197 A N 0.199 123.094 122.820 0.126 0.000 1.873 197 A HA -0.142 4.177 4.320 -0.001 0.000 0.218 197 A C 2.211 179.872 177.584 0.128 0.000 1.193 197 A CA 1.947 54.057 52.037 0.122 0.000 0.629 197 A CB -0.932 18.175 19.000 0.178 0.000 0.826 197 A HN 0.522 nan 8.150 nan 0.000 0.447 198 Y N 1.295 121.637 120.300 0.070 0.000 2.053 198 Y HA -0.347 4.202 4.550 -0.001 0.000 0.277 198 Y C 2.761 178.677 175.900 0.027 0.000 1.159 198 Y CA 2.785 60.911 58.100 0.044 0.000 1.125 198 Y CB -0.361 38.127 38.460 0.046 0.000 0.969 198 Y HN 0.615 nan 8.280 nan 0.000 0.492 199 Q N -0.653 119.224 119.800 0.130 0.000 2.378 199 Q HA -0.094 4.246 4.340 -0.001 0.000 0.205 199 Q C 2.076 178.052 176.000 -0.040 0.000 0.954 199 Q CA 0.880 56.693 55.803 0.017 0.000 0.901 199 Q CB -0.238 28.578 28.738 0.130 0.000 0.981 199 Q HN 0.273 nan 8.270 nan 0.000 0.483 200 R N 2.315 122.804 120.500 -0.019 0.000 2.062 200 R HA -0.117 4.222 4.340 -0.001 0.000 0.231 200 R C 2.404 178.666 176.300 -0.063 0.000 1.136 200 R CA 2.303 58.386 56.100 -0.029 0.000 0.948 200 R CB -0.925 29.369 30.300 -0.010 0.000 0.845 200 R HN 0.418 nan 8.270 nan 0.000 0.430 201 S N -0.426 115.221 115.700 -0.089 0.000 2.440 201 S HA -0.149 4.321 4.470 -0.001 0.000 0.238 201 S C 1.816 176.331 174.600 -0.142 0.000 1.010 201 S CA 1.419 59.555 58.200 -0.107 0.000 0.972 201 S CB -0.200 62.924 63.200 -0.126 0.000 0.774 201 S HN 0.385 nan 8.310 nan 0.000 0.501 202 K N 0.733 121.021 120.400 -0.187 0.000 2.426 202 K HA 0.203 4.523 4.320 -0.001 0.000 0.193 202 K C 1.209 177.753 176.600 -0.093 0.000 1.028 202 K CA -0.158 56.024 56.287 -0.174 0.000 1.047 202 K CB 0.204 32.562 32.500 -0.237 0.000 0.821 202 K HN 0.491 nan 8.250 nan 0.000 0.513 203 R N 0.000 120.457 120.500 -0.071 0.000 2.786 203 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 203 R CA 0.000 56.074 56.100 -0.043 0.000 0.921 203 R CB 0.000 30.281 30.300 -0.032 0.000 0.687 203 R HN 0.000 nan 8.270 nan 0.000 0.535