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 2rce_1_A DATA FIRST_RESID 38 DATA SEQUENCE DSTDETPASY NLAVRRAAPA VVNVYNRGLN XXXXXQLEIR TLGSGVIMDQ DATA SEQUENCE RGYIITNKHV INDADQIIVA LQDGRVFEAL LVGSDSLTDL AVLKINATGG DATA SEQUENCE LPTIPINARR VPHIGDVVLA IGNPYNLGQT ITQGIISATG RXXXXXTGRQ DATA SEQUENCE NFLQTDASIN HGNXGGALVN SLGELMGINT LSFDKSNDGE TPEGIGFAIP DATA SEQUENCE FQLATKIMDK LIRDG 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 38 D HA 0.000 nan 4.640 nan 0.000 0.175 38 D C 0.000 176.297 176.300 -0.005 0.000 2.045 38 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 38 D CB 0.000 40.798 40.800 -0.004 0.000 0.688 39 S N 1.005 116.701 115.700 -0.006 0.000 2.582 39 S HA 0.046 4.516 4.470 -0.000 0.000 0.234 39 S C 1.672 176.268 174.600 -0.008 0.000 0.961 39 S CA 0.332 58.528 58.200 -0.007 0.000 0.953 39 S CB 0.642 63.838 63.200 -0.008 0.000 0.800 39 S HN 0.369 nan 8.310 nan 0.000 0.471 40 T N 1.989 116.539 114.554 -0.007 0.000 2.759 40 T HA -0.137 4.213 4.350 -0.000 0.000 0.269 40 T C 0.906 175.602 174.700 -0.007 0.000 1.042 40 T CA 1.869 63.966 62.100 -0.006 0.000 1.140 40 T CB -0.449 68.416 68.868 -0.005 0.000 0.864 40 T HN 0.435 nan 8.240 nan 0.000 0.455 41 D N 0.522 120.917 120.400 -0.007 0.000 2.369 41 D HA 0.173 4.813 4.640 -0.000 0.000 0.211 41 D C 0.490 176.784 176.300 -0.010 0.000 1.077 41 D CA 0.015 54.010 54.000 -0.008 0.000 0.842 41 D CB 0.230 41.026 40.800 -0.007 0.000 0.947 41 D HN 0.612 nan 8.370 nan 0.000 0.509 42 E N 0.483 120.676 120.200 -0.011 0.000 2.392 42 E HA 0.219 4.569 4.350 -0.000 0.000 0.259 42 E C -0.204 176.386 176.600 -0.017 0.000 1.108 42 E CA 0.325 56.717 56.400 -0.014 0.000 0.916 42 E CB 0.957 30.649 29.700 -0.013 0.000 0.989 42 E HN -0.194 nan 8.360 nan 0.000 0.432 43 T N 3.367 117.907 114.554 -0.022 0.000 2.770 43 T HA 0.320 4.670 4.350 -0.000 0.000 0.283 43 T C -2.238 172.439 174.700 -0.038 0.000 0.988 43 T CA -1.438 60.645 62.100 -0.028 0.000 0.957 43 T CB 1.044 69.894 68.868 -0.029 0.000 0.930 43 T HN 0.253 nan 8.240 nan 0.000 0.443 44 P HA 0.403 nan 4.420 nan 0.000 0.268 44 P C -0.516 176.735 177.300 -0.081 0.000 1.204 44 P CA -0.534 62.535 63.100 -0.051 0.000 0.768 44 P CB 0.312 31.986 31.700 -0.043 0.000 0.842 45 A N 2.309 125.071 122.820 -0.098 0.000 2.546 45 A HA 0.412 4.732 4.320 -0.000 0.000 0.243 45 A C 0.481 177.924 177.584 -0.235 0.000 1.063 45 A CA 0.590 52.527 52.037 -0.166 0.000 0.757 45 A CB -0.327 18.585 19.000 -0.147 0.000 0.991 45 A HN 0.500 nan 8.150 nan 0.000 0.503 46 S N 0.901 116.378 115.700 -0.371 0.000 2.543 46 S HA 0.541 5.011 4.470 -0.000 0.000 0.274 46 S C -0.954 173.328 174.600 -0.530 0.000 1.149 46 S CA -0.510 57.475 58.200 -0.359 0.000 0.866 46 S CB 0.612 63.721 63.200 -0.153 0.000 1.111 46 S HN 0.553 nan 8.310 nan 0.000 0.457 47 Y N 2.914 123.214 120.300 -0.000 0.000 2.720 47 Y HA 0.365 4.915 4.550 0.000 0.000 0.277 47 Y C 1.990 177.889 175.900 -0.002 0.000 1.144 47 Y CA -0.427 57.672 58.100 -0.002 0.000 1.221 47 Y CB 0.067 38.526 38.460 -0.002 0.000 1.163 47 Y HN 0.713 nan 8.280 nan 0.000 0.537 48 N N 0.921 119.660 118.700 0.065 0.000 2.205 48 N HA -0.192 4.548 4.740 -0.000 0.000 0.186 48 N C 1.922 177.457 175.510 0.043 0.000 1.015 48 N CA 0.982 54.059 53.050 0.046 0.000 0.862 48 N CB 0.060 38.555 38.487 0.014 0.000 0.986 48 N HN 0.450 nan 8.380 nan 0.000 0.429 49 L N 1.687 122.935 121.223 0.041 0.000 1.989 49 L HA -0.127 4.213 4.340 -0.000 0.000 0.211 49 L C 2.434 179.328 176.870 0.041 0.000 1.071 49 L CA 2.142 57.003 54.840 0.035 0.000 0.749 49 L CB -1.135 40.943 42.059 0.032 0.000 0.890 49 L HN 0.193 nan 8.230 nan 0.000 0.431 50 A N -1.244 121.615 122.820 0.065 0.000 1.908 50 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 50 A C 2.270 179.873 177.584 0.032 0.000 1.181 50 A CA 2.073 54.138 52.037 0.046 0.000 0.627 50 A CB -1.147 17.889 19.000 0.059 0.000 0.818 50 A HN 0.349 nan 8.150 nan 0.000 0.445 51 V N 0.117 120.059 119.914 0.047 0.000 2.261 51 V HA -0.297 3.823 4.120 -0.000 0.000 0.246 51 V C 2.632 178.740 176.094 0.023 0.000 1.047 51 V CA 2.313 64.634 62.300 0.034 0.000 1.015 51 V CB -0.857 30.992 31.823 0.043 0.000 0.642 51 V HN 0.546 nan 8.190 nan 0.000 0.446 52 R N -0.298 120.216 120.500 0.023 0.000 2.105 52 R HA -0.156 4.184 4.340 -0.000 0.000 0.239 52 R C 2.511 178.818 176.300 0.012 0.000 1.135 52 R CA 1.555 57.665 56.100 0.017 0.000 0.967 52 R CB -0.364 29.945 30.300 0.015 0.000 0.861 52 R HN 0.497 nan 8.270 nan 0.000 0.442 53 R N -0.272 120.234 120.500 0.010 0.000 2.073 53 R HA 0.004 4.344 4.340 -0.000 0.000 0.229 53 R C 2.091 178.389 176.300 -0.003 0.000 1.120 53 R CA 1.379 57.480 56.100 0.002 0.000 0.967 53 R CB -0.018 30.281 30.300 -0.002 0.000 0.862 53 R HN 0.192 nan 8.270 nan 0.000 0.436 54 A N 0.265 123.083 122.820 -0.002 0.000 1.963 54 A HA 0.271 4.591 4.320 -0.000 0.000 0.207 54 A C 2.139 179.723 177.584 -0.001 0.000 1.243 54 A CA 0.576 52.608 52.037 -0.008 0.000 0.728 54 A CB -0.194 18.796 19.000 -0.017 0.000 0.895 54 A HN 0.273 nan 8.150 nan 0.000 0.467 55 A N 0.856 123.679 122.820 0.005 0.000 1.940 55 A HA -0.022 4.298 4.320 -0.000 0.000 0.219 55 A C -0.054 177.538 177.584 0.014 0.000 1.176 55 A CA 1.931 53.974 52.037 0.009 0.000 0.631 55 A CB -1.629 17.379 19.000 0.014 0.000 0.814 55 A HN 0.426 nan 8.150 nan 0.000 0.446 56 P HA -0.064 nan 4.420 nan 0.000 0.222 56 P C 1.215 178.528 177.300 0.023 0.000 1.147 56 P CA 1.597 64.710 63.100 0.022 0.000 0.790 56 P CB -0.006 31.706 31.700 0.021 0.000 0.780 57 A N -1.291 121.537 122.820 0.014 0.000 2.238 57 A HA 0.132 4.452 4.320 -0.000 0.000 0.210 57 A C 0.754 178.345 177.584 0.011 0.000 1.179 57 A CA 0.261 52.305 52.037 0.012 0.000 0.827 57 A CB -0.366 18.636 19.000 0.004 0.000 0.856 57 A HN 0.009 nan 8.150 nan 0.000 0.488 58 V N 1.728 121.648 119.914 0.010 0.000 2.383 58 V HA 0.412 4.532 4.120 -0.000 0.000 0.275 58 V C 0.200 176.300 176.094 0.009 0.000 1.036 58 V CA -0.467 61.836 62.300 0.004 0.000 0.889 58 V CB 0.913 32.734 31.823 -0.003 0.000 0.985 58 V HN 0.336 nan 8.190 nan 0.000 0.459 59 V N 2.414 122.330 119.914 0.004 0.000 2.881 59 V HA 0.698 4.818 4.120 -0.000 0.000 0.316 59 V C -0.245 175.828 176.094 -0.035 0.000 1.070 59 V CA -1.058 61.250 62.300 0.012 0.000 0.976 59 V CB 2.081 33.926 31.823 0.036 0.000 1.038 59 V HN 0.720 nan 8.190 nan 0.000 0.446 60 N N 1.708 120.383 118.700 -0.043 0.000 2.444 60 N HA 0.522 5.262 4.740 -0.000 0.000 0.271 60 N C -0.669 174.660 175.510 -0.302 0.000 1.069 60 N CA -0.218 52.709 53.050 -0.206 0.000 0.965 60 N CB 1.547 39.926 38.487 -0.180 0.000 1.092 60 N HN 0.662 nan 8.380 nan 0.000 0.476 61 V N 3.467 123.142 119.914 -0.399 0.000 2.370 61 V HA 0.331 4.451 4.120 -0.000 0.000 0.283 61 V C -0.839 174.999 176.094 -0.426 0.000 1.023 61 V CA -0.648 61.491 62.300 -0.268 0.000 0.857 61 V CB 0.116 31.863 31.823 -0.126 0.000 0.985 61 V HN 0.481 nan 8.190 nan 0.000 0.443 62 Y N 3.128 123.441 120.300 0.021 0.000 2.328 62 Y HA 0.405 4.955 4.550 0.000 0.000 0.337 62 Y C 0.552 176.466 175.900 0.024 0.000 0.966 62 Y CA -0.719 57.394 58.100 0.021 0.000 1.136 62 Y CB 1.251 39.725 38.460 0.023 0.000 1.170 62 Y HN 0.572 nan 8.280 nan 0.000 0.470 63 N N 4.597 123.383 118.700 0.143 0.000 2.415 63 N HA 0.190 4.930 4.740 -0.000 0.000 0.246 63 N C -0.832 174.747 175.510 0.114 0.000 1.078 63 N CA -0.249 52.863 53.050 0.104 0.000 0.942 63 N CB 0.308 38.837 38.487 0.071 0.000 1.140 63 N HN 0.715 nan 8.380 nan 0.000 0.501 64 R N 1.590 122.150 120.500 0.099 0.000 2.474 64 R HA 0.643 4.983 4.340 -0.000 0.000 0.295 64 R C 0.183 176.514 176.300 0.052 0.000 0.980 64 R CA -0.862 55.282 56.100 0.073 0.000 0.934 64 R CB 1.620 31.953 30.300 0.057 0.000 1.101 64 R HN 0.527 nan 8.270 nan 0.000 0.469 65 G N 2.011 110.838 108.800 0.043 0.000 2.563 65 G HA2 0.447 4.407 3.960 -0.000 0.000 0.302 65 G HA3 0.447 4.407 3.960 -0.000 0.000 0.302 65 G C -0.823 174.093 174.900 0.026 0.000 1.301 65 G CA -0.939 44.182 45.100 0.035 0.000 0.965 65 G HN 0.355 nan 8.290 nan 0.000 0.480 66 L N 1.933 123.169 121.223 0.021 0.000 2.513 66 L HA 0.120 4.460 4.340 -0.000 0.000 0.272 66 L C 0.806 177.685 176.870 0.015 0.000 1.187 66 L CA -0.563 54.286 54.840 0.016 0.000 0.895 66 L CB 0.156 42.224 42.059 0.014 0.000 1.147 66 L HN 0.409 nan 8.230 nan 0.000 0.483 74 L N 1.845 123.069 121.223 0.002 0.000 2.614 74 L HA 0.543 4.883 4.340 -0.000 0.000 0.264 74 L C -1.573 175.298 176.870 0.002 0.000 0.940 74 L CA 0.085 54.928 54.840 0.004 0.000 0.903 74 L CB 1.961 44.021 42.059 0.002 0.000 1.306 74 L HN 0.535 nan 8.230 nan 0.000 0.410 75 E N 3.244 123.451 120.200 0.012 0.000 2.410 75 E HA 0.602 4.952 4.350 -0.000 0.000 0.269 75 E C -1.109 175.511 176.600 0.033 0.000 0.937 75 E CA -0.927 55.482 56.400 0.014 0.000 0.793 75 E CB 1.938 31.649 29.700 0.018 0.000 1.314 75 E HN 0.579 nan 8.360 nan 0.000 0.447 76 I N 3.020 123.617 120.570 0.044 0.000 2.416 76 I HA 0.180 4.350 4.170 -0.000 0.000 0.288 76 I C 1.308 177.481 176.117 0.094 0.000 1.051 76 I CA -0.360 60.994 61.300 0.091 0.000 1.375 76 I CB 0.636 38.713 38.000 0.129 0.000 1.407 76 I HN 0.423 nan 8.210 nan 0.000 0.516 77 R N 3.244 123.803 120.500 0.099 0.000 2.040 77 R HA 0.261 4.601 4.340 -0.000 0.000 0.209 77 R C 0.228 176.589 176.300 0.101 0.000 1.281 77 R CA 0.760 56.911 56.100 0.085 0.000 1.064 77 R CB -0.063 30.279 30.300 0.070 0.000 0.950 77 R HN 0.528 nan 8.270 nan 0.000 0.462 78 T N 2.787 117.400 114.554 0.099 0.000 2.912 78 T HA 0.625 4.975 4.350 -0.000 0.000 0.288 78 T C -0.383 174.355 174.700 0.063 0.000 1.030 78 T CA -0.735 61.422 62.100 0.095 0.000 1.020 78 T CB 1.889 70.801 68.868 0.074 0.000 1.056 78 T HN 0.104 nan 8.240 nan 0.000 0.480 79 L N -0.790 120.435 121.223 0.003 0.000 2.388 79 L HA 1.065 5.405 4.340 -0.000 0.000 0.264 79 L C -0.056 176.684 176.870 -0.217 0.000 0.998 79 L CA -0.522 54.250 54.840 -0.113 0.000 0.817 79 L CB 1.701 43.703 42.059 -0.095 0.000 1.338 79 L HN 0.848 nan 8.230 nan 0.000 0.414 80 G N 0.110 108.761 108.800 -0.249 0.000 2.871 80 G HA2 0.781 4.741 3.960 -0.000 0.000 0.282 80 G HA3 0.781 4.741 3.960 -0.000 0.000 0.282 80 G C -1.460 173.310 174.900 -0.217 0.000 1.212 80 G CA -0.379 44.585 45.100 -0.226 0.000 0.812 80 G HN 0.766 nan 8.290 nan 0.000 0.547 81 S N -2.021 113.589 115.700 -0.150 0.000 2.709 81 S HA 0.928 5.398 4.470 -0.000 0.000 0.302 81 S C -0.211 174.344 174.600 -0.075 0.000 1.127 81 S CA -0.093 58.037 58.200 -0.116 0.000 0.905 81 S CB 1.866 65.012 63.200 -0.090 0.000 1.151 81 S HN 1.537 nan 8.310 nan 0.000 0.510 82 G N -0.365 108.405 108.800 -0.049 0.000 2.677 82 G HA2 0.595 4.555 3.960 -0.000 0.000 0.291 82 G HA3 0.595 4.555 3.960 -0.000 0.000 0.291 82 G C -2.074 172.821 174.900 -0.009 0.000 1.435 82 G CA -0.510 44.576 45.100 -0.023 0.000 0.826 82 G HN 0.630 nan 8.290 nan 0.000 0.491 83 V N 1.213 121.129 119.914 0.003 0.000 2.483 83 V HA 0.388 4.508 4.120 -0.000 0.000 0.297 83 V C 0.068 176.170 176.094 0.015 0.000 1.027 83 V CA -0.602 61.703 62.300 0.008 0.000 0.855 83 V CB 1.518 33.348 31.823 0.012 0.000 0.995 83 V HN 0.659 nan 8.190 nan 0.000 0.424 84 I N 5.914 126.490 120.570 0.010 0.000 2.505 84 I HA 0.098 4.268 4.170 -0.000 0.000 0.287 84 I C 1.105 177.232 176.117 0.018 0.000 1.104 84 I CA 0.051 61.355 61.300 0.008 0.000 1.387 84 I CB 0.954 38.949 38.000 -0.008 0.000 1.404 84 I HN 0.611 nan 8.210 nan 0.000 0.528 85 M N 3.991 123.614 119.600 0.039 0.000 2.545 85 M HA 0.130 4.610 4.480 -0.000 0.000 0.264 85 M C 0.111 176.438 176.300 0.046 0.000 1.155 85 M CA 0.809 56.136 55.300 0.045 0.000 1.162 85 M CB -0.997 31.639 32.600 0.060 0.000 1.330 85 M HN 0.672 nan 8.290 nan 0.000 0.479 86 D N -2.303 118.131 120.400 0.058 0.000 2.643 86 D HA 0.166 4.806 4.640 -0.000 0.000 0.283 86 D C 0.198 176.512 176.300 0.023 0.000 1.242 86 D CA -0.554 53.475 54.000 0.050 0.000 0.863 86 D CB 0.588 41.434 40.800 0.077 0.000 1.382 86 D HN -0.279 nan 8.370 nan 0.000 0.444 87 Q N -0.402 119.406 119.800 0.014 0.000 2.437 87 Q HA 0.026 4.366 4.340 -0.000 0.000 0.210 87 Q C 1.442 177.421 176.000 -0.036 0.000 0.972 87 Q CA 0.792 56.587 55.803 -0.013 0.000 0.903 87 Q CB -0.132 28.603 28.738 -0.005 0.000 0.967 87 Q HN 0.488 nan 8.270 nan 0.000 0.486 88 R N -0.765 119.731 120.500 -0.006 0.000 2.235 88 R HA -0.020 4.320 4.340 -0.000 0.000 0.213 88 R C 1.138 177.291 176.300 -0.245 0.000 1.059 88 R CA 0.774 56.839 56.100 -0.058 0.000 0.997 88 R CB 0.130 30.493 30.300 0.105 0.000 0.884 88 R HN 0.338 nan 8.270 nan 0.000 0.462 89 G N -0.454 108.220 108.800 -0.210 0.000 2.134 89 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.209 89 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.209 89 G C -0.388 174.324 174.900 -0.314 0.000 0.993 89 G CA -0.587 44.337 45.100 -0.294 0.000 0.669 89 G HN 0.277 nan 8.290 nan 0.000 0.519 90 Y N 0.005 120.267 120.300 -0.062 0.000 2.359 90 Y HA 0.625 5.175 4.550 0.000 0.000 0.334 90 Y C 1.127 177.004 175.900 -0.039 0.000 1.058 90 Y CA -0.393 57.680 58.100 -0.045 0.000 1.244 90 Y CB 0.820 39.261 38.460 -0.031 0.000 1.187 90 Y HN 0.128 nan 8.280 nan 0.000 0.510 91 I N 5.166 125.809 120.570 0.123 0.000 2.436 91 I HA 0.326 4.496 4.170 -0.000 0.000 0.289 91 I C -0.606 175.548 176.117 0.061 0.000 1.010 91 I CA -0.648 60.687 61.300 0.059 0.000 1.098 91 I CB 1.652 39.661 38.000 0.016 0.000 1.266 91 I HN 0.454 nan 8.210 nan 0.000 0.434 92 I N 5.094 125.689 120.570 0.043 0.000 2.395 92 I HA 0.323 4.493 4.170 -0.000 0.000 0.289 92 I C 0.433 176.559 176.117 0.014 0.000 1.023 92 I CA 0.320 61.637 61.300 0.028 0.000 1.350 92 I CB 1.651 39.668 38.000 0.028 0.000 1.409 92 I HN 0.599 nan 8.210 nan 0.000 0.507 93 T N 4.116 118.673 114.554 0.005 0.000 2.618 93 T HA 0.366 4.716 4.350 -0.000 0.000 0.286 93 T C -1.008 173.683 174.700 -0.014 0.000 1.027 93 T CA -0.672 61.423 62.100 -0.008 0.000 1.063 93 T CB 1.525 70.384 68.868 -0.015 0.000 1.440 93 T HN 0.493 nan 8.240 nan 0.000 0.505 94 N N 1.046 119.731 118.700 -0.024 0.000 2.430 94 N HA 0.376 5.116 4.740 -0.000 0.000 0.292 94 N C 0.730 176.198 175.510 -0.069 0.000 1.051 94 N CA -0.431 52.597 53.050 -0.036 0.000 0.917 94 N CB 1.609 40.091 38.487 -0.009 0.000 1.164 94 N HN 0.596 nan 8.380 nan 0.000 0.484 95 K N 1.495 121.806 120.400 -0.148 0.000 2.103 95 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 95 K C 0.742 177.243 176.600 -0.164 0.000 1.048 95 K CA 1.393 57.567 56.287 -0.188 0.000 0.930 95 K CB 0.015 32.349 32.500 -0.275 0.000 0.716 95 K HN 0.608 nan 8.250 nan 0.000 0.444 96 H N -0.231 118.844 119.070 0.010 0.000 2.457 96 H HA -0.059 4.497 4.556 -0.000 0.000 0.294 96 H C 2.192 177.521 175.328 0.002 0.000 1.064 96 H CA 1.133 57.188 56.048 0.010 0.000 1.330 96 H CB -0.126 29.645 29.762 0.014 0.000 1.395 96 H HN 0.036 nan 8.280 nan 0.000 0.541 97 V N 1.721 121.679 119.914 0.074 0.000 2.343 97 V HA -0.216 3.904 4.120 -0.000 0.000 0.247 97 V C 2.276 178.385 176.094 0.024 0.000 1.051 97 V CA 1.912 64.224 62.300 0.020 0.000 1.036 97 V CB -0.429 31.375 31.823 -0.032 0.000 0.654 97 V HN 0.368 nan 8.190 nan 0.000 0.451 98 I N -1.987 118.593 120.570 0.017 0.000 3.883 98 I HA 0.206 4.376 4.170 -0.000 0.000 0.326 98 I C 0.615 176.751 176.117 0.032 0.000 1.283 98 I CA -0.286 61.027 61.300 0.023 0.000 1.161 98 I CB -1.295 36.712 38.000 0.013 0.000 1.012 98 I HN 0.111 nan 8.210 nan 0.000 0.421 99 N N 3.132 121.857 118.700 0.042 0.000 2.412 99 N HA -0.053 4.687 4.740 -0.000 0.000 0.258 99 N C -0.256 175.283 175.510 0.048 0.000 1.236 99 N CA 0.621 53.700 53.050 0.049 0.000 0.882 99 N CB 0.003 38.538 38.487 0.080 0.000 1.066 99 N HN 0.231 nan 8.380 nan 0.000 0.465 100 D N -0.781 119.643 120.400 0.039 0.000 2.837 100 D HA -0.207 4.433 4.640 -0.000 0.000 0.230 100 D C -0.490 175.833 176.300 0.037 0.000 1.152 100 D CA 0.573 54.594 54.000 0.036 0.000 0.736 100 D CB -1.049 39.773 40.800 0.038 0.000 1.084 100 D HN 0.576 nan 8.370 nan 0.000 0.429 101 A N 0.385 123.227 122.820 0.038 0.000 2.401 101 A HA 0.233 4.553 4.320 -0.000 0.000 0.259 101 A C 1.216 178.821 177.584 0.036 0.000 1.103 101 A CA -0.203 51.859 52.037 0.041 0.000 0.789 101 A CB 0.686 19.713 19.000 0.046 0.000 1.035 101 A HN -0.045 nan 8.150 nan 0.000 0.491 102 D N 0.089 120.510 120.400 0.036 0.000 2.194 102 D HA -0.014 4.626 4.640 -0.000 0.000 0.204 102 D C 0.553 176.872 176.300 0.033 0.000 0.964 102 D CA 1.373 55.391 54.000 0.030 0.000 0.846 102 D CB 0.363 41.179 40.800 0.027 0.000 0.962 102 D HN 0.688 nan 8.370 nan 0.000 0.490 103 Q N 0.153 119.977 119.800 0.041 0.000 2.295 103 Q HA 0.371 4.711 4.340 -0.000 0.000 0.268 103 Q C -1.712 174.325 176.000 0.062 0.000 1.010 103 Q CA -0.421 55.409 55.803 0.046 0.000 0.856 103 Q CB 1.858 30.620 28.738 0.040 0.000 1.349 103 Q HN -0.044 nan 8.270 nan 0.000 0.412 104 I N 4.357 124.966 120.570 0.065 0.000 2.339 104 I HA 0.384 4.554 4.170 -0.000 0.000 0.290 104 I C -0.292 175.888 176.117 0.106 0.000 0.994 104 I CA -0.717 60.632 61.300 0.082 0.000 1.191 104 I CB 1.148 39.185 38.000 0.062 0.000 1.343 104 I HN 0.447 nan 8.210 nan 0.000 0.458 105 I N 6.986 127.650 120.570 0.156 0.000 2.412 105 I HA 0.403 4.573 4.170 -0.000 0.000 0.296 105 I C -0.155 176.111 176.117 0.248 0.000 0.987 105 I CA -0.727 60.689 61.300 0.194 0.000 1.180 105 I CB 2.042 40.149 38.000 0.178 0.000 1.340 105 I HN 0.163 nan 8.210 nan 0.000 0.455 106 V N 5.436 125.486 119.914 0.226 0.000 2.409 106 V HA 0.663 4.783 4.120 -0.000 0.000 0.291 106 V C 0.143 176.390 176.094 0.255 0.000 1.020 106 V CA -0.608 61.820 62.300 0.213 0.000 0.848 106 V CB 1.717 33.641 31.823 0.169 0.000 0.990 106 V HN 0.864 nan 8.190 nan 0.000 0.430 107 A N 6.061 129.029 122.820 0.246 0.000 2.287 107 A HA 0.861 5.181 4.320 -0.000 0.000 0.317 107 A C -0.961 176.717 177.584 0.158 0.000 1.220 107 A CA -0.447 51.718 52.037 0.214 0.000 0.835 107 A CB 0.790 19.971 19.000 0.300 0.000 1.180 107 A HN 0.667 nan 8.150 nan 0.000 0.500 108 L N 1.325 122.635 121.223 0.146 0.000 2.399 108 L HA 0.325 4.665 4.340 -0.000 0.000 0.265 108 L C 1.455 178.375 176.870 0.082 0.000 1.089 108 L CA -0.053 54.858 54.840 0.119 0.000 0.802 108 L CB 0.769 42.922 42.059 0.155 0.000 1.180 108 L HN 0.713 nan 8.230 nan 0.000 0.454 109 Q N 0.714 120.553 119.800 0.065 0.000 2.364 109 Q HA -0.134 4.206 4.340 -0.000 0.000 0.207 109 Q C 0.986 177.011 176.000 0.042 0.000 0.970 109 Q CA 0.917 56.749 55.803 0.049 0.000 0.888 109 Q CB -0.373 28.389 28.738 0.039 0.000 0.951 109 Q HN 0.799 nan 8.270 nan 0.000 0.469 110 D N -1.334 119.094 120.400 0.046 0.000 2.349 110 D HA 0.071 4.711 4.640 -0.000 0.000 0.224 110 D C 1.129 177.443 176.300 0.024 0.000 1.029 110 D CA 0.840 54.861 54.000 0.036 0.000 0.879 110 D CB -0.007 40.818 40.800 0.042 0.000 0.906 110 D HN 0.229 nan 8.370 nan 0.000 0.528 111 G N -0.130 108.684 108.800 0.023 0.000 2.195 111 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.224 111 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.224 111 G C 0.289 175.167 174.900 -0.036 0.000 0.990 111 G CA -0.256 44.844 45.100 -0.001 0.000 0.639 111 G HN 0.416 nan 8.290 nan 0.000 0.514 112 R N 0.089 120.567 120.500 -0.038 0.000 2.491 112 R HA 0.507 4.847 4.340 -0.000 0.000 0.283 112 R C -0.285 175.894 176.300 -0.203 0.000 1.072 112 R CA 0.044 56.044 56.100 -0.166 0.000 1.048 112 R CB 1.343 31.567 30.300 -0.128 0.000 0.983 112 R HN 0.107 nan 8.270 nan 0.000 0.450 113 V N 4.713 124.387 119.914 -0.401 0.000 2.588 113 V HA 0.478 4.598 4.120 -0.000 0.000 0.304 113 V C -0.791 175.016 176.094 -0.480 0.000 1.042 113 V CA -0.677 61.468 62.300 -0.258 0.000 0.877 113 V CB 1.406 33.146 31.823 -0.139 0.000 0.996 113 V HN 0.545 nan 8.190 nan 0.000 0.425 114 F N 1.340 121.306 119.950 0.026 0.000 2.563 114 F HA 0.501 5.028 4.527 0.000 0.000 0.316 114 F C 0.279 176.093 175.800 0.023 0.000 1.076 114 F CA -0.754 57.255 58.000 0.015 0.000 0.921 114 F CB 1.904 40.908 39.000 0.007 0.000 1.209 114 F HN 0.505 nan 8.300 nan 0.000 0.462 115 E N 1.792 122.117 120.200 0.207 0.000 2.259 115 E HA 0.585 4.935 4.350 -0.000 0.000 0.281 115 E C -1.014 175.659 176.600 0.122 0.000 1.037 115 E CA -0.474 56.005 56.400 0.132 0.000 0.854 115 E CB 0.973 30.723 29.700 0.084 0.000 1.051 115 E HN 0.701 nan 8.360 nan 0.000 0.409 116 A N 5.142 128.016 122.820 0.091 0.000 2.312 116 A HA 0.515 4.835 4.320 -0.000 0.000 0.328 116 A C -0.717 176.887 177.584 0.032 0.000 1.158 116 A CA -0.693 51.373 52.037 0.049 0.000 0.821 116 A CB 0.661 19.690 19.000 0.048 0.000 1.170 116 A HN 0.707 nan 8.150 nan 0.000 0.490 117 L N 2.400 123.630 121.223 0.010 0.000 2.309 117 L HA 0.340 4.680 4.340 -0.000 0.000 0.282 117 L C -0.119 176.765 176.870 0.023 0.000 1.036 117 L CA -0.772 54.077 54.840 0.015 0.000 0.806 117 L CB 1.460 43.522 42.059 0.005 0.000 1.220 117 L HN 0.580 nan 8.230 nan 0.000 0.429 118 L N 3.966 125.206 121.223 0.028 0.000 2.385 118 L HA 0.091 4.431 4.340 -0.000 0.000 0.281 118 L C 0.825 177.720 176.870 0.041 0.000 1.106 118 L CA 0.374 55.233 54.840 0.032 0.000 0.856 118 L CB 1.531 43.604 42.059 0.025 0.000 1.186 118 L HN 0.541 nan 8.230 nan 0.000 0.453 119 V N 5.379 125.330 119.914 0.062 0.000 2.407 119 V HA 0.210 4.330 4.120 -0.000 0.000 0.245 119 V C 1.119 177.238 176.094 0.042 0.000 1.041 119 V CA 1.225 63.573 62.300 0.080 0.000 1.040 119 V CB -0.103 31.812 31.823 0.153 0.000 0.671 119 V HN 0.972 nan 8.190 nan 0.000 0.455 120 G N -0.877 107.939 108.800 0.027 0.000 2.338 120 G HA2 0.511 4.471 3.960 -0.000 0.000 0.295 120 G HA3 0.511 4.471 3.960 -0.000 0.000 0.295 120 G C -1.173 173.724 174.900 -0.005 0.000 1.461 120 G CA 0.177 45.281 45.100 0.005 0.000 0.817 120 G HN 0.485 nan 8.290 nan 0.000 0.556 121 S N -0.878 114.812 115.700 -0.016 0.000 2.588 121 S HA 0.778 5.248 4.470 -0.000 0.000 0.275 121 S C -1.902 172.676 174.600 -0.036 0.000 1.130 121 S CA -0.777 57.405 58.200 -0.030 0.000 0.855 121 S CB 2.694 65.871 63.200 -0.038 0.000 1.116 121 S HN 0.851 nan 8.310 nan 0.000 0.472 122 D N 0.288 120.659 120.400 -0.047 0.000 2.505 122 D HA 0.462 5.102 4.640 -0.000 0.000 0.250 122 D C 1.044 177.311 176.300 -0.055 0.000 1.164 122 D CA -0.284 53.688 54.000 -0.046 0.000 0.870 122 D CB 1.908 42.681 40.800 -0.046 0.000 1.160 122 D HN 0.483 nan 8.370 nan 0.000 0.549 123 S N 3.345 119.018 115.700 -0.045 0.000 2.428 123 S HA -0.149 4.321 4.470 -0.000 0.000 0.230 123 S C 1.884 176.469 174.600 -0.025 0.000 1.014 123 S CA 0.284 58.460 58.200 -0.039 0.000 0.957 123 S CB -0.259 62.933 63.200 -0.014 0.000 0.784 123 S HN 0.485 nan 8.310 nan 0.000 0.499 124 L N 2.817 124.022 121.223 -0.030 0.000 2.079 124 L HA -0.035 4.305 4.340 -0.000 0.000 0.210 124 L C 2.385 179.226 176.870 -0.049 0.000 1.081 124 L CA 2.325 57.144 54.840 -0.036 0.000 0.752 124 L CB -0.809 41.224 42.059 -0.044 0.000 0.896 124 L HN 0.684 nan 8.230 nan 0.000 0.433 125 T N -6.099 108.423 114.554 -0.054 0.000 3.010 125 T HA 0.180 4.530 4.350 -0.000 0.000 0.257 125 T C 0.858 175.545 174.700 -0.022 0.000 1.020 125 T CA 0.356 62.420 62.100 -0.061 0.000 0.938 125 T CB 0.081 68.905 68.868 -0.073 0.000 1.049 125 T HN 0.282 nan 8.240 nan 0.000 0.522 126 D N 0.290 120.666 120.400 -0.041 0.000 3.041 126 D HA -0.133 4.507 4.640 -0.000 0.000 0.220 126 D C -0.499 175.754 176.300 -0.079 0.000 1.157 126 D CA 0.412 54.361 54.000 -0.086 0.000 0.876 126 D CB -1.878 38.919 40.800 -0.005 0.000 1.107 126 D HN 0.566 nan 8.370 nan 0.000 0.422 127 L N -0.362 120.828 121.223 -0.055 0.000 2.360 127 L HA 0.797 5.137 4.340 -0.000 0.000 0.271 127 L C 0.660 177.502 176.870 -0.048 0.000 1.057 127 L CA -0.336 54.481 54.840 -0.039 0.000 0.803 127 L CB 1.739 43.785 42.059 -0.022 0.000 1.207 127 L HN 0.126 nan 8.230 nan 0.000 0.445 128 A N 2.159 124.959 122.820 -0.033 0.000 2.475 128 A HA 0.811 5.131 4.320 -0.000 0.000 0.301 128 A C -1.213 176.371 177.584 0.000 0.000 1.059 128 A CA -0.497 51.526 52.037 -0.023 0.000 0.710 128 A CB 1.918 20.901 19.000 -0.028 0.000 1.288 128 A HN 0.345 nan 8.150 nan 0.000 0.408 129 V N 2.450 122.373 119.914 0.015 0.000 2.513 129 V HA 0.547 4.667 4.120 -0.000 0.000 0.299 129 V C -0.217 175.922 176.094 0.076 0.000 1.035 129 V CA -0.317 62.014 62.300 0.052 0.000 0.889 129 V CB 1.240 33.092 31.823 0.048 0.000 0.988 129 V HN 0.783 nan 8.190 nan 0.000 0.440 130 L N 3.263 124.538 121.223 0.087 0.000 2.303 130 L HA 0.777 5.117 4.340 -0.000 0.000 0.266 130 L C -0.554 176.347 176.870 0.051 0.000 1.011 130 L CA -1.008 53.867 54.840 0.059 0.000 0.818 130 L CB 2.094 44.170 42.059 0.027 0.000 1.326 130 L HN 0.517 nan 8.230 nan 0.000 0.435 131 K N 1.841 122.220 120.400 -0.036 0.000 2.507 131 K HA 0.658 4.978 4.320 -0.000 0.000 0.251 131 K C -1.260 175.235 176.600 -0.176 0.000 0.943 131 K CA -0.359 55.812 56.287 -0.192 0.000 0.794 131 K CB 1.478 33.838 32.500 -0.234 0.000 1.188 131 K HN 0.544 nan 8.250 nan 0.000 0.428 132 I N -0.402 120.012 120.570 -0.260 0.000 3.067 132 I HA 0.601 4.771 4.170 -0.000 0.000 0.312 132 I C -0.332 175.572 176.117 -0.355 0.000 1.073 132 I CA -1.308 59.815 61.300 -0.294 0.000 1.016 132 I CB 1.773 39.500 38.000 -0.456 0.000 1.227 132 I HN 0.603 nan 8.210 nan 0.000 0.456 133 N N 2.207 120.707 118.700 -0.333 0.000 2.417 133 N HA 0.152 4.892 4.740 -0.000 0.000 0.272 133 N C 0.686 175.990 175.510 -0.343 0.000 1.304 133 N CA 0.691 53.597 53.050 -0.240 0.000 0.906 133 N CB 1.220 39.704 38.487 -0.006 0.000 1.135 133 N HN 0.789 nan 8.380 nan 0.000 0.483 134 A N 2.938 125.620 122.820 -0.230 0.000 2.123 134 A HA 0.037 4.357 4.320 -0.000 0.000 0.214 134 A C 0.778 178.305 177.584 -0.096 0.000 1.152 134 A CA 0.369 52.293 52.037 -0.188 0.000 0.728 134 A CB -0.462 18.443 19.000 -0.157 0.000 0.814 134 A HN 0.636 nan 8.150 nan 0.000 0.464 135 T N 0.386 114.908 114.554 -0.054 0.000 2.902 135 T HA 0.405 4.755 4.350 -0.000 0.000 0.301 135 T C 1.298 176.016 174.700 0.031 0.000 1.012 135 T CA 1.051 63.148 62.100 -0.005 0.000 1.151 135 T CB 0.713 69.588 68.868 0.011 0.000 0.946 135 T HN 1.291 nan 8.240 nan 0.000 0.542 136 G N 1.838 110.656 108.800 0.029 0.000 2.184 136 G HA2 0.227 4.187 3.960 -0.000 0.000 0.206 136 G HA3 0.227 4.187 3.960 -0.000 0.000 0.206 136 G C 0.516 175.441 174.900 0.042 0.000 0.995 136 G CA -0.111 45.018 45.100 0.049 0.000 0.651 136 G HN 1.827 nan 8.290 nan 0.000 0.511 137 G N -0.986 107.825 108.800 0.018 0.000 2.767 137 G HA2 0.223 4.183 3.960 -0.000 0.000 0.686 137 G HA3 0.223 4.183 3.960 -0.000 0.000 0.686 137 G C -0.556 174.351 174.900 0.013 0.000 1.213 137 G CA -0.041 45.065 45.100 0.010 0.000 0.803 137 G HN 1.287 nan 8.290 nan 0.000 0.603 138 L N 3.546 124.766 121.223 -0.006 0.000 2.401 138 L HA 0.624 4.964 4.340 -0.000 0.000 0.266 138 L C -1.887 174.984 176.870 0.001 0.000 0.991 138 L CA -2.189 52.645 54.840 -0.009 0.000 0.818 138 L CB 2.887 44.911 42.059 -0.059 0.000 1.321 138 L HN 0.516 nan 8.230 nan 0.000 0.413 139 P HA 0.178 nan 4.420 nan 0.000 0.275 139 P C -0.892 176.410 177.300 0.003 0.000 1.227 139 P CA -0.165 62.941 63.100 0.011 0.000 0.781 139 P CB 1.159 32.871 31.700 0.021 0.000 0.906 140 T N 0.124 114.679 114.554 0.001 0.000 2.908 140 T HA 0.482 4.832 4.350 -0.000 0.000 0.290 140 T C 0.026 174.723 174.700 -0.004 0.000 1.034 140 T CA -0.994 61.105 62.100 -0.001 0.000 1.010 140 T CB 1.076 69.945 68.868 0.001 0.000 1.068 140 T HN 0.188 nan 8.240 nan 0.000 0.481 141 I N 2.981 123.547 120.570 -0.006 0.000 2.556 141 I HA 0.333 4.503 4.170 -0.000 0.000 0.284 141 I C -2.256 173.842 176.117 -0.032 0.000 1.114 141 I CA -2.005 59.283 61.300 -0.018 0.000 1.418 141 I CB 0.435 38.425 38.000 -0.018 0.000 1.394 141 I HN 0.514 nan 8.210 nan 0.000 0.552 142 P HA 0.265 nan 4.420 nan 0.000 0.271 142 P C -1.063 176.170 177.300 -0.111 0.000 1.220 142 P CA 0.300 63.361 63.100 -0.064 0.000 0.768 142 P CB 0.256 31.920 31.700 -0.061 0.000 0.848 143 I N 2.988 123.492 120.570 -0.110 0.000 2.478 143 I HA 0.280 4.450 4.170 -0.000 0.000 0.287 143 I C -0.038 175.990 176.117 -0.148 0.000 1.042 143 I CA -0.670 60.526 61.300 -0.173 0.000 1.067 143 I CB 1.913 39.865 38.000 -0.079 0.000 1.233 143 I HN 0.195 nan 8.210 nan 0.000 0.431 144 N N 5.035 123.590 118.700 -0.241 0.000 2.609 144 N HA 0.369 5.109 4.740 -0.000 0.000 0.234 144 N C 0.567 176.052 175.510 -0.042 0.000 1.001 144 N CA -0.262 52.712 53.050 -0.126 0.000 0.926 144 N CB 1.777 40.191 38.487 -0.121 0.000 1.130 144 N HN 0.741 nan 8.380 nan 0.000 0.510 145 A N 3.768 126.643 122.820 0.092 0.000 2.125 145 A HA -0.050 4.270 4.320 -0.000 0.000 0.219 145 A C 1.779 179.488 177.584 0.207 0.000 1.156 145 A CA 1.000 53.188 52.037 0.252 0.000 0.671 145 A CB -0.015 19.078 19.000 0.155 0.000 0.794 145 A HN 0.695 nan 8.150 nan 0.000 0.459 146 R N -1.282 119.292 120.500 0.122 0.000 2.312 146 R HA 0.104 4.444 4.340 -0.000 0.000 0.205 146 R C 0.509 176.864 176.300 0.091 0.000 0.904 146 R CA -0.226 55.928 56.100 0.089 0.000 1.052 146 R CB 0.079 30.409 30.300 0.050 0.000 1.014 146 R HN 0.283 nan 8.270 nan 0.000 0.503 147 R N 1.570 122.134 120.500 0.107 0.000 2.401 147 R HA 0.085 4.425 4.340 -0.000 0.000 0.299 147 R C -0.812 175.554 176.300 0.111 0.000 1.064 147 R CA 0.137 56.276 56.100 0.065 0.000 1.000 147 R CB 0.629 30.917 30.300 -0.019 0.000 0.973 147 R HN -0.199 nan 8.270 nan 0.000 0.438 148 V N 8.898 128.797 119.914 -0.026 0.000 2.364 148 V HA 0.324 4.444 4.120 -0.000 0.000 0.272 148 V C -1.975 173.895 176.094 -0.374 0.000 1.036 148 V CA -1.956 60.260 62.300 -0.140 0.000 0.880 148 V CB 1.304 33.039 31.823 -0.146 0.000 0.991 148 V HN 0.841 nan 8.190 nan 0.000 0.460 149 P HA 0.261 nan 4.420 nan 0.000 0.271 149 P C -0.767 176.378 177.300 -0.259 0.000 1.220 149 P CA 0.157 63.166 63.100 -0.151 0.000 0.768 149 P CB 0.204 31.919 31.700 0.025 0.000 0.848 150 H N 1.028 120.125 119.070 0.045 0.000 2.569 150 H HA 0.420 4.976 4.556 -0.000 0.000 0.357 150 H C 0.282 175.623 175.328 0.023 0.000 1.153 150 H CA -1.112 54.955 56.048 0.031 0.000 1.193 150 H CB 1.066 30.843 29.762 0.024 0.000 1.602 150 H HN 0.293 nan 8.280 nan 0.000 0.523 151 I N 2.148 122.814 120.570 0.160 0.000 2.683 151 I HA -0.008 4.162 4.170 -0.000 0.000 0.286 151 I C 1.284 177.443 176.117 0.069 0.000 1.175 151 I CA 1.374 62.725 61.300 0.085 0.000 1.429 151 I CB 0.277 38.314 38.000 0.062 0.000 1.371 151 I HN 1.101 nan 8.210 nan 0.000 0.569 152 G N 3.865 112.690 108.800 0.041 0.000 2.213 152 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.236 152 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.236 152 G C -0.004 174.913 174.900 0.028 0.000 0.991 152 G CA -0.460 44.657 45.100 0.028 0.000 0.629 152 G HN 0.588 nan 8.290 nan 0.000 0.517 153 D N 1.058 121.484 120.400 0.044 0.000 2.458 153 D HA 0.385 5.025 4.640 -0.000 0.000 0.243 153 D C 1.009 177.295 176.300 -0.023 0.000 1.146 153 D CA 0.021 54.037 54.000 0.027 0.000 0.877 153 D CB 1.487 42.308 40.800 0.036 0.000 1.176 153 D HN 0.204 nan 8.370 nan 0.000 0.461 154 V N 3.191 123.073 119.914 -0.053 0.000 2.599 154 V HA 0.147 4.267 4.120 -0.000 0.000 0.300 154 V C 0.589 176.578 176.094 -0.176 0.000 1.034 154 V CA 0.006 62.218 62.300 -0.147 0.000 1.115 154 V CB 0.730 32.411 31.823 -0.236 0.000 0.934 154 V HN 0.366 nan 8.190 nan 0.000 0.485 155 V N 4.065 123.870 119.914 -0.182 0.000 2.962 155 V HA 0.718 4.838 4.120 -0.000 0.000 0.313 155 V C -0.814 175.179 176.094 -0.168 0.000 1.099 155 V CA -1.022 61.189 62.300 -0.149 0.000 0.971 155 V CB 2.116 33.891 31.823 -0.081 0.000 1.028 155 V HN 0.584 nan 8.190 nan 0.000 0.430 156 L N 3.011 124.155 121.223 -0.133 0.000 2.341 156 L HA 0.883 5.223 4.340 -0.000 0.000 0.278 156 L C 0.367 177.203 176.870 -0.058 0.000 1.005 156 L CA -0.801 53.980 54.840 -0.098 0.000 0.818 156 L CB 1.846 43.857 42.059 -0.080 0.000 1.259 156 L HN 0.958 nan 8.230 nan 0.000 0.418 157 A N 5.041 127.834 122.820 -0.045 0.000 2.301 157 A HA 0.805 5.125 4.320 -0.000 0.000 0.298 157 A C -0.489 177.081 177.584 -0.023 0.000 1.185 157 A CA -0.318 51.700 52.037 -0.032 0.000 0.830 157 A CB 0.320 19.300 19.000 -0.034 0.000 1.112 157 A HN 0.676 nan 8.150 nan 0.000 0.508 158 I N 2.276 122.834 120.570 -0.020 0.000 2.447 158 I HA 0.672 4.842 4.170 -0.000 0.000 0.287 158 I C 0.556 176.659 176.117 -0.023 0.000 1.023 158 I CA -0.143 61.148 61.300 -0.015 0.000 1.083 158 I CB 2.132 40.126 38.000 -0.011 0.000 1.245 158 I HN 0.847 nan 8.210 nan 0.000 0.434 159 G N 3.890 112.675 108.800 -0.026 0.000 2.489 159 G HA2 0.188 4.148 3.960 -0.000 0.000 0.305 159 G HA3 0.188 4.148 3.960 -0.000 0.000 0.305 159 G C -1.830 173.043 174.900 -0.044 0.000 1.311 159 G CA -0.530 44.543 45.100 -0.045 0.000 0.813 159 G HN 0.432 nan 8.290 nan 0.000 0.480 160 N N 1.626 120.282 118.700 -0.073 0.000 3.012 160 N HA 0.451 5.191 4.740 -0.000 0.000 0.270 160 N C -2.596 172.866 175.510 -0.079 0.000 1.469 160 N CA -1.755 51.258 53.050 -0.061 0.000 0.928 160 N CB 1.513 39.947 38.487 -0.089 0.000 1.219 160 N HN 0.233 nan 8.380 nan 0.000 0.492 161 P HA 0.101 nan 4.420 nan 0.000 0.276 161 P C -0.451 176.858 177.300 0.016 0.000 1.230 161 P CA 0.192 63.215 63.100 -0.128 0.000 0.776 161 P CB 0.261 31.926 31.700 -0.058 0.000 0.888 162 Y N 0.506 120.852 120.300 0.078 0.000 3.978 162 Y HA -0.320 4.230 4.550 -0.000 0.000 0.219 162 Y C 1.190 177.139 175.900 0.081 0.000 1.153 162 Y CA 0.933 59.094 58.100 0.102 0.000 1.718 162 Y CB -2.848 35.658 38.460 0.077 0.000 1.541 162 Y HN 0.478 nan 8.280 nan 0.000 0.640 163 N N -0.465 118.325 118.700 0.149 0.000 2.721 163 N HA -0.232 4.508 4.740 -0.000 0.000 0.249 163 N C 0.372 175.963 175.510 0.135 0.000 1.072 163 N CA 1.275 54.408 53.050 0.138 0.000 0.710 163 N CB -1.100 37.492 38.487 0.175 0.000 0.993 163 N HN 0.708 nan 8.380 nan 0.000 0.547 164 L N -1.157 120.144 121.223 0.130 0.000 2.395 164 L HA 0.241 4.581 4.340 -0.000 0.000 0.218 164 L C 1.542 178.461 176.870 0.081 0.000 1.130 164 L CA 0.769 55.673 54.840 0.106 0.000 0.826 164 L CB -0.395 41.732 42.059 0.113 0.000 0.941 164 L HN 0.541 nan 8.230 nan 0.000 0.451 165 G N -0.298 108.548 108.800 0.076 0.000 2.555 165 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.686 165 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.686 165 G C -0.729 174.197 174.900 0.043 0.000 1.275 165 G CA -0.783 44.355 45.100 0.063 0.000 0.871 165 G HN 0.059 nan 8.290 nan 0.000 0.603 166 Q N -0.186 119.635 119.800 0.035 0.000 2.283 166 Q HA 0.402 4.742 4.340 -0.000 0.000 0.301 166 Q C -0.200 175.815 176.000 0.024 0.000 1.063 166 Q CA 1.036 56.851 55.803 0.021 0.000 0.952 166 Q CB 0.150 28.901 28.738 0.021 0.000 1.166 166 Q HN 0.587 nan 8.270 nan 0.000 0.381 167 T N 5.396 119.960 114.554 0.017 0.000 2.848 167 T HA 0.493 4.843 4.350 -0.000 0.000 0.285 167 T C -0.698 174.011 174.700 0.015 0.000 0.995 167 T CA -0.649 61.464 62.100 0.023 0.000 0.970 167 T CB 0.766 69.652 68.868 0.030 0.000 0.976 167 T HN 0.429 nan 8.240 nan 0.000 0.441 168 I N 4.109 124.691 120.570 0.020 0.000 2.354 168 I HA 0.466 4.636 4.170 -0.000 0.000 0.292 168 I C 0.711 176.838 176.117 0.016 0.000 0.989 168 I CA -0.707 60.602 61.300 0.016 0.000 1.188 168 I CB 1.026 39.041 38.000 0.026 0.000 1.342 168 I HN 0.724 nan 8.210 nan 0.000 0.457 169 T N 2.908 117.463 114.554 0.002 0.000 2.916 169 T HA 0.553 4.903 4.350 -0.000 0.000 0.292 169 T C -0.583 174.102 174.700 -0.025 0.000 1.055 169 T CA -0.833 61.267 62.100 -0.001 0.000 1.009 169 T CB 3.017 71.883 68.868 -0.002 0.000 1.118 169 T HN 0.558 nan 8.240 nan 0.000 0.497 170 Q N 0.627 120.411 119.800 -0.026 0.000 2.353 170 Q HA 0.656 4.996 4.340 -0.000 0.000 0.268 170 Q C -0.683 175.279 176.000 -0.063 0.000 1.045 170 Q CA -0.578 55.184 55.803 -0.068 0.000 0.811 170 Q CB 1.791 30.499 28.738 -0.050 0.000 1.305 170 Q HN 1.156 nan 8.270 nan 0.000 0.447 171 G N 2.610 111.354 108.800 -0.093 0.000 2.871 171 G HA2 0.648 4.608 3.960 -0.000 0.000 0.282 171 G HA3 0.648 4.608 3.960 -0.000 0.000 0.282 171 G C -1.063 173.785 174.900 -0.087 0.000 1.212 171 G CA -0.366 44.690 45.100 -0.073 0.000 0.812 171 G HN 0.717 nan 8.290 nan 0.000 0.547 172 I N -2.325 118.206 120.570 -0.065 0.000 3.145 172 I HA 0.665 4.835 4.170 -0.000 0.000 0.313 172 I C -0.806 175.286 176.117 -0.041 0.000 1.122 172 I CA -1.466 59.802 61.300 -0.053 0.000 0.987 172 I CB 2.314 40.295 38.000 -0.032 0.000 1.236 172 I HN 0.366 nan 8.210 nan 0.000 0.453 173 I N 2.490 123.048 120.570 -0.020 0.000 2.505 173 I HA 0.079 4.249 4.170 -0.000 0.000 0.287 173 I C 0.882 176.998 176.117 -0.001 0.000 1.104 173 I CA 0.406 61.705 61.300 -0.002 0.000 1.387 173 I CB 1.207 39.221 38.000 0.024 0.000 1.404 173 I HN 0.662 nan 8.210 nan 0.000 0.528 174 S N 4.774 120.464 115.700 -0.017 0.000 2.458 174 S HA 0.349 4.819 4.470 -0.000 0.000 0.223 174 S C 0.489 175.091 174.600 0.002 0.000 1.019 174 S CA 0.318 58.503 58.200 -0.024 0.000 0.937 174 S CB 0.283 63.443 63.200 -0.067 0.000 0.788 174 S HN 0.818 nan 8.310 nan 0.000 0.511 175 A N 0.630 123.467 122.820 0.028 0.000 2.583 175 A HA 0.575 4.895 4.320 -0.000 0.000 0.292 175 A C -0.577 177.058 177.584 0.086 0.000 1.045 175 A CA -0.691 51.379 52.037 0.056 0.000 0.672 175 A CB 0.465 19.503 19.000 0.064 0.000 1.283 175 A HN 0.191 nan 8.150 nan 0.000 0.419 176 T N -1.854 112.751 114.554 0.085 0.000 2.916 176 T HA 0.715 5.065 4.350 -0.000 0.000 0.292 176 T C 0.914 175.665 174.700 0.084 0.000 1.064 176 T CA 0.137 62.290 62.100 0.090 0.000 1.011 176 T CB 1.391 70.297 68.868 0.064 0.000 1.152 176 T HN 2.670 nan 8.240 nan 0.000 0.510 177 G N 1.107 109.952 108.800 0.074 0.000 2.160 177 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.251 177 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.251 177 G C 0.390 175.325 174.900 0.058 0.000 1.008 177 G CA -0.008 45.116 45.100 0.041 0.000 0.724 177 G HN 0.799 nan 8.290 nan 0.000 0.514 185 G N 2.632 111.431 108.800 -0.001 0.000 2.351 185 G HA2 0.412 4.372 3.960 -0.000 0.000 0.296 185 G HA3 0.412 4.372 3.960 -0.000 0.000 0.296 185 G C -0.735 174.147 174.900 -0.030 0.000 1.685 185 G CA -0.687 44.406 45.100 -0.011 0.000 0.936 185 G HN 0.652 nan 8.290 nan 0.000 0.714 186 R N 0.612 121.078 120.500 -0.056 0.000 2.629 186 R HA 0.167 4.507 4.340 -0.000 0.000 0.386 186 R C 0.642 176.868 176.300 -0.124 0.000 1.071 186 R CA -0.264 55.793 56.100 -0.071 0.000 1.104 186 R CB 0.814 31.078 30.300 -0.059 0.000 1.370 186 R HN 0.695 nan 8.270 nan 0.000 0.574 187 Q N 1.202 120.893 119.800 -0.182 0.000 2.394 187 Q HA 0.088 4.428 4.340 -0.000 0.000 0.248 187 Q C -0.077 175.678 176.000 -0.408 0.000 0.992 187 Q CA 0.116 55.702 55.803 -0.363 0.000 0.888 187 Q CB 0.810 29.198 28.738 -0.583 0.000 1.257 187 Q HN -0.110 nan 8.270 nan 0.000 0.462 188 N N 1.408 119.829 118.700 -0.464 0.000 2.417 188 N HA 0.336 5.076 4.740 -0.000 0.000 0.274 188 N C -1.939 173.339 175.510 -0.387 0.000 0.987 188 N CA -0.171 52.695 53.050 -0.308 0.000 0.912 188 N CB 0.508 38.888 38.487 -0.180 0.000 1.177 188 N HN 0.275 nan 8.380 nan 0.000 0.490 189 F N 1.701 121.657 119.950 0.010 0.000 2.561 189 F HA 0.511 5.038 4.527 -0.000 0.000 0.321 189 F C 0.138 176.005 175.800 0.112 0.000 1.065 189 F CA -0.858 57.188 58.000 0.076 0.000 0.934 189 F CB 1.450 40.528 39.000 0.130 0.000 1.215 189 F HN 0.176 nan 8.300 nan 0.000 0.471 190 L N 2.149 123.586 121.223 0.357 0.000 2.326 190 L HA 0.395 4.735 4.340 -0.000 0.000 0.278 190 L C -0.119 176.902 176.870 0.252 0.000 1.092 190 L CA -0.499 54.484 54.840 0.237 0.000 0.810 190 L CB 1.195 43.346 42.059 0.154 0.000 1.153 190 L HN 0.594 nan 8.230 nan 0.000 0.439 191 Q N 1.716 121.612 119.800 0.160 0.000 2.230 191 Q HA 0.450 4.790 4.340 -0.000 0.000 0.253 191 Q C -0.849 175.091 176.000 -0.099 0.000 0.919 191 Q CA -0.267 55.516 55.803 -0.034 0.000 0.908 191 Q CB 1.997 30.721 28.738 -0.024 0.000 1.245 191 Q HN 0.647 nan 8.270 nan 0.000 0.437 192 T N 0.737 115.169 114.554 -0.202 0.000 2.900 192 T HA 0.209 4.559 4.350 -0.000 0.000 0.303 192 T C -0.815 173.785 174.700 -0.168 0.000 1.142 192 T CA -0.616 61.401 62.100 -0.139 0.000 1.007 192 T CB 1.028 69.842 68.868 -0.090 0.000 1.156 192 T HN 0.770 nan 8.240 nan 0.000 0.490 193 D N 1.469 121.800 120.400 -0.115 0.000 2.368 193 D HA 0.271 4.911 4.640 -0.000 0.000 0.218 193 D C 0.724 176.981 176.300 -0.072 0.000 1.112 193 D CA -0.300 53.641 54.000 -0.098 0.000 0.834 193 D CB -0.179 40.576 40.800 -0.075 0.000 0.953 193 D HN 0.607 nan 8.370 nan 0.000 0.505 194 A N 0.623 123.399 122.820 -0.074 0.000 2.522 194 A HA 0.298 4.618 4.320 -0.000 0.000 0.256 194 A C 0.606 178.160 177.584 -0.051 0.000 1.086 194 A CA -0.265 51.737 52.037 -0.058 0.000 0.763 194 A CB -0.028 18.934 19.000 -0.062 0.000 1.024 194 A HN 0.156 nan 8.150 nan 0.000 0.502 195 S N 2.343 118.024 115.700 -0.030 0.000 2.546 195 S HA 0.207 4.677 4.470 -0.000 0.000 0.290 195 S C 0.091 174.681 174.600 -0.017 0.000 1.262 195 S CA 0.271 58.462 58.200 -0.016 0.000 1.083 195 S CB -0.234 62.970 63.200 0.007 0.000 0.859 195 S HN 0.472 nan 8.310 nan 0.000 0.495 196 I N 4.464 125.020 120.570 -0.023 0.000 2.465 196 I HA 0.462 4.632 4.170 -0.000 0.000 0.291 196 I C 0.151 176.255 176.117 -0.021 0.000 1.014 196 I CA -0.586 60.694 61.300 -0.032 0.000 1.093 196 I CB 1.704 39.674 38.000 -0.049 0.000 1.267 196 I HN 0.544 nan 8.210 nan 0.000 0.431 197 N N 2.365 121.034 118.700 -0.052 0.000 2.509 197 N HA 0.215 4.955 4.740 -0.000 0.000 0.280 197 N C -0.768 174.620 175.510 -0.204 0.000 1.306 197 N CA -0.761 52.236 53.050 -0.088 0.000 0.782 197 N CB 1.331 39.785 38.487 -0.055 0.000 1.493 197 N HN 0.531 nan 8.380 nan 0.000 0.498 198 H N -0.330 118.499 119.070 -0.401 0.000 3.157 198 H HA 0.178 4.734 4.556 -0.000 0.000 0.299 198 H C 1.268 176.327 175.328 -0.448 0.000 0.961 198 H CA 2.305 58.115 56.048 -0.397 0.000 1.428 198 H CB -0.295 29.235 29.762 -0.386 0.000 1.459 198 H HN 0.852 nan 8.280 nan 0.000 0.566 199 G N 3.096 111.515 108.800 -0.636 0.000 2.238 199 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.217 199 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.217 199 G C 0.409 175.155 174.900 -0.256 0.000 0.996 199 G CA 0.059 44.907 45.100 -0.420 0.000 0.632 199 G HN 0.724 nan 8.290 nan 0.000 0.503 203 G N 0.179 108.964 108.800 -0.024 0.000 2.543 203 G HA2 0.688 4.648 3.960 -0.000 0.000 0.290 203 G HA3 0.688 4.648 3.960 -0.000 0.000 0.290 203 G C 0.114 175.013 174.900 -0.003 0.000 1.310 203 G CA 0.312 45.399 45.100 -0.021 0.000 1.025 203 G HN 1.016 nan 8.290 nan 0.000 0.502 204 A N -1.038 121.779 122.820 -0.006 0.000 2.312 204 A HA 0.647 4.967 4.320 -0.000 0.000 0.326 204 A C -0.932 176.649 177.584 -0.004 0.000 1.172 204 A CA -0.445 51.592 52.037 0.000 0.000 0.821 204 A CB 1.391 20.387 19.000 -0.007 0.000 1.166 204 A HN 0.716 nan 8.150 nan 0.000 0.493 205 L N 3.568 124.794 121.223 0.005 0.000 2.298 205 L HA 0.658 4.998 4.340 -0.000 0.000 0.284 205 L C -0.288 176.570 176.870 -0.020 0.000 1.013 205 L CA -0.305 54.532 54.840 -0.006 0.000 0.824 205 L CB 1.584 43.651 42.059 0.014 0.000 1.221 205 L HN 0.768 nan 8.230 nan 0.000 0.418 206 V N 2.371 122.260 119.914 -0.043 0.000 3.001 206 V HA 0.755 4.875 4.120 -0.000 0.000 0.314 206 V C -0.327 175.722 176.094 -0.074 0.000 1.099 206 V CA -0.779 61.483 62.300 -0.063 0.000 0.989 206 V CB 1.807 33.595 31.823 -0.058 0.000 1.040 206 V HN 0.893 nan 8.190 nan 0.000 0.434 207 N N 1.590 120.242 118.700 -0.080 0.000 2.366 207 N HA 0.231 4.971 4.740 -0.000 0.000 0.277 207 N C 1.229 176.700 175.510 -0.065 0.000 1.275 207 N CA 0.089 53.093 53.050 -0.077 0.000 0.964 207 N CB 0.394 38.846 38.487 -0.060 0.000 1.167 207 N HN 1.000 nan 8.380 nan 0.000 0.568 208 S N -1.227 114.445 115.700 -0.046 0.000 2.507 208 S HA -0.034 4.436 4.470 -0.000 0.000 0.235 208 S C 1.347 175.982 174.600 0.058 0.000 0.988 208 S CA 0.372 58.593 58.200 0.036 0.000 0.944 208 S CB -0.748 62.530 63.200 0.131 0.000 0.762 208 S HN 0.525 nan 8.310 nan 0.000 0.526 209 L N 0.436 121.667 121.223 0.013 0.000 2.567 209 L HA 0.360 4.700 4.340 -0.000 0.000 0.225 209 L C 1.927 178.789 176.870 -0.013 0.000 1.119 209 L CA 0.362 55.204 54.840 0.004 0.000 0.871 209 L CB -0.464 41.588 42.059 -0.010 0.000 1.036 209 L HN 0.565 nan 8.230 nan 0.000 0.459 210 G N 0.321 109.107 108.800 -0.024 0.000 2.176 210 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.253 210 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.253 210 G C 0.052 174.910 174.900 -0.069 0.000 0.979 210 G CA -0.235 44.844 45.100 -0.034 0.000 0.641 210 G HN 0.445 nan 8.290 nan 0.000 0.530 211 E N -0.070 120.071 120.200 -0.098 0.000 2.316 211 E HA 0.450 4.800 4.350 -0.000 0.000 0.275 211 E C 0.392 176.863 176.600 -0.215 0.000 1.029 211 E CA -0.797 55.501 56.400 -0.170 0.000 0.871 211 E CB 1.385 30.966 29.700 -0.200 0.000 1.022 211 E HN 0.235 nan 8.360 nan 0.000 0.418 212 L N 4.003 125.065 121.223 -0.268 0.000 2.534 212 L HA -0.062 4.278 4.340 -0.000 0.000 0.271 212 L C 0.505 177.169 176.870 -0.343 0.000 1.178 212 L CA 0.734 55.434 54.840 -0.234 0.000 0.907 212 L CB 0.359 42.321 42.059 -0.162 0.000 1.164 212 L HN 0.734 nan 8.230 nan 0.000 0.482 213 M N 3.377 122.928 119.600 -0.083 0.000 2.657 213 M HA 0.411 4.891 4.480 -0.000 0.000 0.262 213 M C 0.793 177.256 176.300 0.271 0.000 1.213 213 M CA 0.698 56.064 55.300 0.110 0.000 1.182 213 M CB -0.235 32.397 32.600 0.054 0.000 1.303 213 M HN 0.692 nan 8.290 nan 0.000 0.501 214 G N 0.106 109.004 108.800 0.163 0.000 2.495 214 G HA2 0.513 4.473 3.960 -0.000 0.000 0.294 214 G HA3 0.513 4.473 3.960 -0.000 0.000 0.294 214 G C -1.655 173.313 174.900 0.112 0.000 1.397 214 G CA -0.629 44.570 45.100 0.165 0.000 0.790 214 G HN -0.016 nan 8.290 nan 0.000 0.486 215 I N 1.976 122.615 120.570 0.115 0.000 2.355 215 I HA 0.284 4.454 4.170 -0.000 0.000 0.288 215 I C -0.506 175.668 176.117 0.095 0.000 0.999 215 I CA -1.265 60.087 61.300 0.086 0.000 1.163 215 I CB 1.043 39.089 38.000 0.077 0.000 1.316 215 I HN 0.303 nan 8.210 nan 0.000 0.454 216 N N 4.845 123.579 118.700 0.057 0.000 2.454 216 N HA 0.147 4.887 4.740 -0.000 0.000 0.260 216 N C 0.756 176.297 175.510 0.051 0.000 1.218 216 N CA 0.326 53.403 53.050 0.044 0.000 0.904 216 N CB 1.298 39.788 38.487 0.003 0.000 1.065 216 N HN 0.568 nan 8.380 nan 0.000 0.462 217 T N 0.919 115.514 114.554 0.069 0.000 3.250 217 T HA 0.281 4.631 4.350 -0.000 0.000 0.265 217 T C 0.491 175.231 174.700 0.066 0.000 0.973 217 T CA 0.156 62.312 62.100 0.092 0.000 1.040 217 T CB 0.580 69.565 68.868 0.194 0.000 1.167 217 T HN 0.226 nan 8.240 nan 0.000 0.471 218 L N 0.753 122.000 121.223 0.038 0.000 2.371 218 L HA 0.734 5.074 4.340 -0.000 0.000 0.262 218 L C -0.959 175.966 176.870 0.092 0.000 1.006 218 L CA -0.820 54.061 54.840 0.069 0.000 0.818 218 L CB 2.431 44.518 42.059 0.047 0.000 1.354 218 L HN 0.042 nan 8.230 nan 0.000 0.415 219 S N 1.203 116.959 115.700 0.093 0.000 2.605 219 S HA 0.482 4.952 4.470 -0.000 0.000 0.308 219 S C -0.869 173.823 174.600 0.154 0.000 1.113 219 S CA -0.492 57.752 58.200 0.074 0.000 1.049 219 S CB 0.598 63.817 63.200 0.031 0.000 1.001 219 S HN 0.379 nan 8.310 nan 0.000 0.480 220 F N 4.118 124.103 119.950 0.057 0.000 2.578 220 F HA 0.235 4.762 4.527 -0.000 0.000 0.381 220 F C 1.017 176.844 175.800 0.046 0.000 1.069 220 F CA 0.680 58.748 58.000 0.112 0.000 1.231 220 F CB 0.705 39.784 39.000 0.132 0.000 1.086 220 F HN 0.682 nan 8.300 nan 0.000 0.564 221 D N 3.817 124.011 120.400 -0.344 0.000 2.562 221 D HA 0.073 4.713 4.640 -0.000 0.000 0.246 221 D C -0.307 175.810 176.300 -0.305 0.000 1.347 221 D CA -0.044 53.835 54.000 -0.202 0.000 0.800 221 D CB 0.184 40.923 40.800 -0.101 0.000 1.111 221 D HN 0.380 nan 8.370 nan 0.000 0.508 222 K N 0.998 120.988 120.400 -0.683 0.000 2.237 222 K HA 0.145 4.465 4.320 -0.000 0.000 0.283 222 K C 0.154 176.684 176.600 -0.117 0.000 1.080 222 K CA -0.028 56.000 56.287 -0.432 0.000 0.965 222 K CB 0.674 32.835 32.500 -0.565 0.000 1.098 222 K HN -0.067 nan 8.250 nan 0.000 0.434 223 S N 2.124 117.794 115.700 -0.050 0.000 2.579 223 S HA 0.024 4.494 4.470 -0.000 0.000 0.275 223 S C 0.762 175.386 174.600 0.038 0.000 1.345 223 S CA -0.416 57.795 58.200 0.018 0.000 1.031 223 S CB 0.630 63.832 63.200 0.003 0.000 0.892 223 S HN 0.651 nan 8.310 nan 0.000 0.529 224 N N 1.211 119.944 118.700 0.055 0.000 2.518 224 N HA 0.066 4.806 4.740 -0.000 0.000 0.230 224 N C -0.092 175.438 175.510 0.033 0.000 1.022 224 N CA 0.326 53.407 53.050 0.052 0.000 1.172 224 N CB -0.088 38.438 38.487 0.065 0.000 1.498 224 N HN 0.688 nan 8.380 nan 0.000 0.602 225 D N -0.126 120.292 120.400 0.030 0.000 2.894 225 D HA 0.311 4.951 4.640 -0.000 0.000 0.248 225 D C -0.446 175.865 176.300 0.017 0.000 1.291 225 D CA -0.055 53.957 54.000 0.021 0.000 0.840 225 D CB -0.638 40.174 40.800 0.020 0.000 1.044 225 D HN 0.602 nan 8.370 nan 0.000 0.484 226 G N 1.901 110.711 108.800 0.016 0.000 2.341 226 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.278 226 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.278 226 G C -0.249 174.660 174.900 0.015 0.000 1.111 226 G CA 0.271 45.378 45.100 0.012 0.000 0.982 226 G HN 0.428 nan 8.290 nan 0.000 0.502 227 E N -0.342 119.871 120.200 0.022 0.000 2.393 227 E HA 0.714 5.064 4.350 -0.000 0.000 0.273 227 E C -0.624 175.996 176.600 0.033 0.000 0.918 227 E CA -0.677 55.739 56.400 0.027 0.000 0.773 227 E CB 1.002 30.720 29.700 0.031 0.000 1.275 227 E HN 0.118 nan 8.360 nan 0.000 0.451 228 T N 3.206 117.781 114.554 0.033 0.000 2.806 228 T HA 0.485 4.835 4.350 -0.000 0.000 0.290 228 T C -2.285 172.452 174.700 0.062 0.000 0.966 228 T CA -0.977 61.147 62.100 0.040 0.000 1.060 228 T CB 0.920 69.806 68.868 0.030 0.000 0.927 228 T HN 0.301 nan 8.240 nan 0.000 0.485 229 P HA 0.302 nan 4.420 nan 0.000 0.275 229 P C -0.495 176.853 177.300 0.080 0.000 1.227 229 P CA -0.432 62.745 63.100 0.130 0.000 0.781 229 P CB 0.690 32.563 31.700 0.288 0.000 0.906 230 E N 1.284 121.513 120.200 0.048 0.000 2.199 230 E HA 0.439 4.789 4.350 -0.000 0.000 0.265 230 E C 0.230 176.824 176.600 -0.010 0.000 0.882 230 E CA -0.701 55.711 56.400 0.020 0.000 0.759 230 E CB 0.765 30.474 29.700 0.014 0.000 1.148 230 E HN 0.686 nan 8.360 nan 0.000 0.412 231 G N 4.519 113.304 108.800 -0.025 0.000 2.221 231 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.265 231 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.265 231 G C -0.061 174.768 174.900 -0.118 0.000 1.041 231 G CA 0.450 45.514 45.100 -0.061 0.000 0.807 231 G HN 0.510 nan 8.290 nan 0.000 0.502 232 I N 0.960 121.451 120.570 -0.131 0.000 2.390 232 I HA 0.609 4.779 4.170 -0.000 0.000 0.283 232 I C 0.734 176.623 176.117 -0.380 0.000 1.016 232 I CA -0.283 60.852 61.300 -0.276 0.000 1.151 232 I CB 1.545 39.395 38.000 -0.250 0.000 1.293 232 I HN 0.211 nan 8.210 nan 0.000 0.458 233 G N 5.049 113.505 108.800 -0.574 0.000 2.574 233 G HA2 0.809 4.769 3.960 -0.000 0.000 0.299 233 G HA3 0.809 4.769 3.960 -0.000 0.000 0.299 233 G C -1.526 172.886 174.900 -0.813 0.000 1.298 233 G CA -0.377 44.410 45.100 -0.522 0.000 0.952 233 G HN 0.230 nan 8.290 nan 0.000 0.477 234 F N -0.001 119.843 119.950 -0.177 0.000 2.565 234 F HA 0.777 5.304 4.527 0.000 0.000 0.313 234 F C 0.384 176.078 175.800 -0.177 0.000 1.091 234 F CA -0.838 56.977 58.000 -0.309 0.000 0.915 234 F CB 2.748 41.228 39.000 -0.866 0.000 1.208 234 F HN 0.705 nan 8.300 nan 0.000 0.453 235 A N 3.006 125.955 122.820 0.215 0.000 2.414 235 A HA 0.791 5.111 4.320 -0.000 0.000 0.306 235 A C -1.110 176.744 177.584 0.450 0.000 1.054 235 A CA -0.714 51.478 52.037 0.258 0.000 0.724 235 A CB 1.071 20.161 19.000 0.151 0.000 1.267 235 A HN 0.586 nan 8.150 nan 0.000 0.418 236 I N 3.172 123.956 120.570 0.358 0.000 2.517 236 I HA 0.188 4.358 4.170 -0.000 0.000 0.285 236 I C -2.019 174.179 176.117 0.135 0.000 1.106 236 I CA -1.838 59.591 61.300 0.215 0.000 1.402 236 I CB 0.161 38.230 38.000 0.115 0.000 1.399 236 I HN 0.347 nan 8.210 nan 0.000 0.535 237 P HA -0.082 nan 4.420 nan 0.000 0.265 237 P C 0.860 178.154 177.300 -0.010 0.000 1.187 237 P CA 0.108 63.227 63.100 0.032 0.000 0.766 237 P CB 0.191 31.850 31.700 -0.068 0.000 0.820 238 F N 2.309 122.260 119.950 0.002 0.000 2.216 238 F HA -0.218 4.309 4.527 0.000 0.000 0.300 238 F C 1.782 177.572 175.800 -0.017 0.000 1.085 238 F CA 1.183 59.179 58.000 -0.007 0.000 1.326 238 F CB -1.484 37.510 39.000 -0.009 0.000 1.027 238 F HN 0.149 nan 8.300 nan 0.000 0.497 239 Q N 1.038 120.329 119.800 -0.848 0.000 2.050 239 Q HA -0.103 4.237 4.340 -0.000 0.000 0.202 239 Q C 2.188 178.037 176.000 -0.251 0.000 0.980 239 Q CA 1.754 57.211 55.803 -0.577 0.000 0.840 239 Q CB -0.880 27.467 28.738 -0.651 0.000 0.898 239 Q HN 0.505 nan 8.270 nan 0.000 0.424 240 L N 0.656 121.746 121.223 -0.220 0.000 2.017 240 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 240 L C 2.084 178.901 176.870 -0.088 0.000 1.073 240 L CA 2.207 56.964 54.840 -0.138 0.000 0.745 240 L CB -1.154 40.823 42.059 -0.137 0.000 0.894 240 L HN 0.212 nan 8.230 nan 0.000 0.432 241 A N -1.659 121.129 122.820 -0.053 0.000 1.883 241 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 241 A C 2.286 179.863 177.584 -0.011 0.000 1.186 241 A CA 2.432 54.462 52.037 -0.011 0.000 0.624 241 A CB -1.294 17.730 19.000 0.039 0.000 0.822 241 A HN 0.511 nan 8.150 nan 0.000 0.444 242 T N -0.235 114.320 114.554 0.002 0.000 2.684 242 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 242 T C 1.975 176.654 174.700 -0.036 0.000 1.036 242 T CA 1.852 63.954 62.100 0.002 0.000 1.148 242 T CB -0.209 68.682 68.868 0.039 0.000 0.863 242 T HN 0.538 nan 8.240 nan 0.000 0.436 243 K N 0.318 120.686 120.400 -0.053 0.000 2.002 243 K HA -0.050 4.270 4.320 -0.000 0.000 0.209 243 K C 2.244 178.807 176.600 -0.062 0.000 1.048 243 K CA 1.147 57.397 56.287 -0.062 0.000 0.930 243 K CB -0.231 32.224 32.500 -0.073 0.000 0.714 243 K HN 0.219 nan 8.250 nan 0.000 0.438 244 I N 1.338 121.872 120.570 -0.061 0.000 2.163 244 I HA -0.310 3.860 4.170 -0.000 0.000 0.243 244 I C 2.470 178.550 176.117 -0.061 0.000 1.085 244 I CA 1.457 62.722 61.300 -0.058 0.000 1.347 244 I CB -0.943 37.025 38.000 -0.054 0.000 1.044 244 I HN 0.369 nan 8.210 nan 0.000 0.408 245 M N 0.832 120.397 119.600 -0.059 0.000 2.065 245 M HA -0.279 4.201 4.480 -0.000 0.000 0.259 245 M C 1.832 178.058 176.300 -0.123 0.000 1.069 245 M CA 2.116 57.369 55.300 -0.078 0.000 1.110 245 M CB -0.282 32.280 32.600 -0.063 0.000 1.328 245 M HN 0.117 nan 8.290 nan 0.000 0.405 246 D N 0.640 120.973 120.400 -0.111 0.000 2.116 246 D HA -0.181 4.459 4.640 -0.000 0.000 0.193 246 D C 1.935 178.170 176.300 -0.108 0.000 0.998 246 D CA 1.551 55.477 54.000 -0.122 0.000 0.836 246 D CB -0.338 40.409 40.800 -0.087 0.000 0.951 246 D HN 0.466 nan 8.370 nan 0.000 0.449 247 K N 0.160 120.511 120.400 -0.082 0.000 2.026 247 K HA -0.073 4.247 4.320 -0.000 0.000 0.208 247 K C 2.387 178.946 176.600 -0.068 0.000 1.048 247 K CA 0.641 56.888 56.287 -0.067 0.000 0.929 247 K CB -0.274 32.192 32.500 -0.056 0.000 0.713 247 K HN 0.169 nan 8.250 nan 0.000 0.439 248 L N 0.849 122.028 121.223 -0.073 0.000 2.083 248 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 248 L C 2.393 179.218 176.870 -0.076 0.000 1.083 248 L CA 1.055 55.857 54.840 -0.062 0.000 0.752 248 L CB -0.406 41.621 42.059 -0.053 0.000 0.899 248 L HN 0.184 nan 8.230 nan 0.000 0.433 249 I N -0.513 119.973 120.570 -0.140 0.000 2.179 249 I HA -0.279 3.891 4.170 -0.000 0.000 0.242 249 I C 2.587 178.640 176.117 -0.107 0.000 1.088 249 I CA 1.256 62.439 61.300 -0.194 0.000 1.357 249 I CB -0.293 37.448 38.000 -0.433 0.000 1.051 249 I HN 0.166 nan 8.210 nan 0.000 0.409 250 R N 0.537 120.981 120.500 -0.094 0.000 2.293 250 R HA -0.170 4.170 4.340 -0.000 0.000 0.219 250 R C 0.271 176.549 176.300 -0.036 0.000 1.091 250 R CA 0.973 57.039 56.100 -0.057 0.000 1.004 250 R CB -0.255 30.013 30.300 -0.054 0.000 0.865 250 R HN 0.359 nan 8.270 nan 0.000 0.469 251 D N -2.681 117.698 120.400 -0.036 0.000 2.837 251 D HA -0.143 4.497 4.640 -0.000 0.000 0.195 251 D C 0.588 176.873 176.300 -0.024 0.000 1.033 251 D CA 1.737 55.723 54.000 -0.023 0.000 1.021 251 D CB -1.420 39.374 40.800 -0.011 0.000 1.101 251 D HN 0.494 nan 8.370 nan 0.000 0.431 252 G N 0.000 108.782 108.800 -0.029 0.000 5.446 252 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 252 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 252 G CA 0.000 45.083 45.100 -0.028 0.000 0.502 252 G HN 0.000 nan 8.290 nan 0.000 0.925