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 3gpj_1_T DATA FIRST_RESID 5 DATA SEQUENCE GTGYDLSNSV FSPGGKNFQV EYAVKAVENG TTSIGIKCND GVVFAVEKLI DATA SEQUENCE TSKLLVPQKN VKIQVVDRHI GCVYSGLIPD GRHLVNRGRE EAASFKKLYK DATA SEQUENCE TPIPIPAFAD RLGQYVQAHT LYNSVRPFGV STIFGGVDKN GAHLYMLEPS DATA SEQUENCE GSYWGYKGAA TGKGRQSAKA ELEKLVXXXL SAREAVKQAA KIIYLXAHED DATA SEQUENCE NKDFELEISW CSLSGLHKFV KGDLLQEAID FAQKEIN 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 5 G C 0.000 175.018 174.900 0.197 0.000 0.946 5 G CA 0.000 45.183 45.100 0.139 0.000 0.502 6 T N -4.418 110.124 114.554 -0.021 0.000 2.618 6 T HA 0.640 4.990 4.350 -0.000 0.000 0.286 6 T C 1.122 175.660 174.700 -0.271 0.000 1.027 6 T CA 0.574 62.660 62.100 -0.023 0.000 1.063 6 T CB 1.307 70.175 68.868 -0.000 0.000 1.440 6 T HN 2.603 nan 8.240 nan 0.000 0.505 7 G N -0.484 108.234 108.800 -0.138 0.000 2.159 7 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.256 7 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.256 7 G C 0.297 175.117 174.900 -0.132 0.000 0.977 7 G CA 0.410 45.422 45.100 -0.147 0.000 0.652 7 G HN 0.795 nan 8.290 nan 0.000 0.531 8 Y N 1.534 121.849 120.300 0.025 0.000 2.584 8 Y HA 0.206 4.756 4.550 -0.000 0.000 0.317 8 Y C 1.794 177.767 175.900 0.121 0.000 1.208 8 Y CA 0.883 59.035 58.100 0.087 0.000 1.299 8 Y CB 0.272 38.822 38.460 0.150 0.000 1.047 8 Y HN 0.502 nan 8.280 nan 0.000 0.506 9 D N -1.868 118.628 120.400 0.161 0.000 2.563 9 D HA 0.077 4.717 4.640 -0.000 0.000 0.237 9 D C 0.754 177.154 176.300 0.167 0.000 1.282 9 D CA 0.158 54.253 54.000 0.158 0.000 0.816 9 D CB -0.590 40.260 40.800 0.084 0.000 1.066 9 D HN 0.368 nan 8.370 nan 0.000 0.501 10 L N -0.594 120.688 121.223 0.099 0.000 2.556 10 L HA 0.255 4.595 4.340 -0.000 0.000 0.226 10 L C 0.743 177.646 176.870 0.056 0.000 1.089 10 L CA 0.198 55.083 54.840 0.075 0.000 0.864 10 L CB 0.428 42.504 42.059 0.028 0.000 1.067 10 L HN -0.125 nan 8.230 nan 0.000 0.477 11 S N -0.361 115.368 115.700 0.049 0.000 2.513 11 S HA 0.223 4.693 4.470 -0.000 0.000 0.299 11 S C 0.610 175.219 174.600 0.015 0.000 1.087 11 S CA -0.589 57.627 58.200 0.027 0.000 1.012 11 S CB 1.881 65.091 63.200 0.017 0.000 1.044 11 S HN 0.079 nan 8.310 nan 0.000 0.485 12 N N 1.933 120.630 118.700 -0.004 0.000 2.188 12 N HA -0.098 4.642 4.740 -0.000 0.000 0.184 12 N C 1.470 176.925 175.510 -0.091 0.000 1.018 12 N CA 1.787 54.816 53.050 -0.035 0.000 0.858 12 N CB -0.070 38.399 38.487 -0.029 0.000 0.989 12 N HN 0.547 nan 8.380 nan 0.000 0.426 13 S N -0.856 114.784 115.700 -0.101 0.000 2.634 13 S HA 0.207 4.677 4.470 -0.000 0.000 0.221 13 S C 0.287 174.739 174.600 -0.246 0.000 0.952 13 S CA -0.649 57.432 58.200 -0.198 0.000 0.930 13 S CB -0.348 62.742 63.200 -0.185 0.000 0.780 13 S HN -0.036 nan 8.310 nan 0.000 0.498 14 V N 2.556 122.393 119.914 -0.127 0.000 2.530 14 V HA 0.365 4.485 4.120 -0.000 0.000 0.282 14 V C -0.230 175.840 176.094 -0.039 0.000 1.048 14 V CA -0.565 61.714 62.300 -0.036 0.000 0.997 14 V CB -0.201 31.691 31.823 0.115 0.000 0.987 14 V HN 0.368 nan 8.190 nan 0.000 0.477 15 F N 3.318 123.301 119.950 0.055 0.000 2.420 15 F HA 0.380 4.907 4.527 -0.000 0.000 0.352 15 F C 1.115 176.887 175.800 -0.046 0.000 1.108 15 F CA -0.310 57.683 58.000 -0.012 0.000 1.162 15 F CB 1.302 40.279 39.000 -0.037 0.000 1.118 15 F HN 0.650 nan 8.300 nan 0.000 0.510 16 S N 3.645 119.422 115.700 0.128 0.000 2.608 16 S HA 0.250 4.720 4.470 -0.000 0.000 0.261 16 S C -2.098 172.329 174.600 -0.288 0.000 1.314 16 S CA -1.152 56.965 58.200 -0.139 0.000 0.992 16 S CB 0.685 63.991 63.200 0.177 0.000 0.935 16 S HN 0.392 nan 8.310 nan 0.000 0.564 17 P HA 0.158 nan 4.420 nan 0.000 0.261 17 P C 0.069 177.278 177.300 -0.153 0.000 1.297 17 P CA 0.694 63.615 63.100 -0.297 0.000 0.757 17 P CB -0.614 30.919 31.700 -0.278 0.000 1.149 18 G N -0.983 107.806 108.800 -0.018 0.000 2.574 18 G HA2 0.438 4.398 3.960 -0.000 0.000 0.306 18 G HA3 0.438 4.398 3.960 -0.000 0.000 0.306 18 G C 1.012 175.901 174.900 -0.019 0.000 1.334 18 G CA -0.102 44.985 45.100 -0.021 0.000 0.954 18 G HN 0.156 nan 8.290 nan 0.000 0.500 19 G N 2.012 110.742 108.800 -0.116 0.000 2.418 19 G HA2 -0.420 3.540 3.960 -0.000 0.000 0.259 19 G HA3 -0.420 3.540 3.960 -0.000 0.000 0.259 19 G C 1.148 176.058 174.900 0.016 0.000 0.989 19 G CA 1.857 46.874 45.100 -0.138 0.000 0.646 19 G HN 1.405 nan 8.290 nan 0.000 0.570 20 K N -3.154 117.276 120.400 0.049 0.000 8.078 20 K HA -0.238 4.082 4.320 -0.000 0.000 0.206 20 K C 0.871 177.609 176.600 0.231 0.000 1.559 20 K CA 0.762 57.117 56.287 0.114 0.000 0.961 20 K CB -1.588 30.974 32.500 0.103 0.000 0.399 20 K HN 0.505 nan 8.250 nan 0.000 0.476 21 N N 0.685 119.293 118.700 -0.154 0.000 2.300 21 N HA -0.255 4.485 4.740 -0.000 0.000 0.235 21 N C 0.756 176.229 175.510 -0.062 0.000 1.305 21 N CA 1.432 54.429 53.050 -0.088 0.000 0.781 21 N CB -0.469 37.982 38.487 -0.059 0.000 1.217 21 N HN 0.323 nan 8.380 nan 0.000 0.603 22 F N 0.074 119.893 119.950 -0.218 0.000 2.115 22 F HA -0.277 4.250 4.527 -0.000 0.000 0.300 22 F C 2.502 177.886 175.800 -0.695 0.000 1.092 22 F CA 1.402 59.101 58.000 -0.500 0.000 1.245 22 F CB -0.309 38.357 39.000 -0.557 0.000 0.995 22 F HN 0.232 nan 8.300 nan 0.000 0.481 23 Q N 0.113 119.772 119.800 -0.235 0.000 2.112 23 Q HA -0.174 4.166 4.340 -0.000 0.000 0.206 23 Q C 2.623 178.587 176.000 -0.060 0.000 0.987 23 Q CA 1.609 57.347 55.803 -0.108 0.000 0.858 23 Q CB -0.981 27.747 28.738 -0.016 0.000 0.905 23 Q HN 0.326 nan 8.270 nan 0.000 0.420 24 V N 1.105 120.966 119.914 -0.089 0.000 2.295 24 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 24 V C 2.156 178.239 176.094 -0.019 0.000 1.049 24 V CA 1.845 64.121 62.300 -0.040 0.000 1.024 24 V CB -0.478 31.309 31.823 -0.060 0.000 0.648 24 V HN 0.393 nan 8.190 nan 0.000 0.447 25 E N -0.789 119.356 120.200 -0.093 0.000 2.110 25 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 25 E C 2.182 178.867 176.600 0.140 0.000 0.988 25 E CA 1.508 57.893 56.400 -0.025 0.000 0.804 25 E CB -0.180 29.448 29.700 -0.119 0.000 0.745 25 E HN 0.652 nan 8.360 nan 0.000 0.458 26 Y N 0.181 120.547 120.300 0.109 0.000 2.352 26 Y HA -0.051 4.499 4.550 -0.000 0.000 0.292 26 Y C 2.220 178.159 175.900 0.066 0.000 1.136 26 Y CA 0.457 58.615 58.100 0.096 0.000 1.227 26 Y CB -0.904 37.612 38.460 0.095 0.000 0.991 26 Y HN 0.039 nan 8.280 nan 0.000 0.545 27 A N -0.189 122.749 122.820 0.196 0.000 1.873 27 A HA -0.112 4.208 4.320 -0.000 0.000 0.215 27 A C 2.434 180.090 177.584 0.119 0.000 1.186 27 A CA 1.756 53.871 52.037 0.129 0.000 0.616 27 A CB -1.130 17.925 19.000 0.091 0.000 0.823 27 A HN 0.195 nan 8.150 nan 0.000 0.442 28 V N 0.736 120.719 119.914 0.115 0.000 2.453 28 V HA -0.304 3.816 4.120 -0.000 0.000 0.252 28 V C 2.500 178.658 176.094 0.108 0.000 1.068 28 V CA 2.209 64.572 62.300 0.105 0.000 1.070 28 V CB -0.751 31.130 31.823 0.096 0.000 0.664 28 V HN 0.420 nan 8.190 nan 0.000 0.461 29 K N 0.688 121.165 120.400 0.128 0.000 2.002 29 K HA -0.094 4.226 4.320 -0.000 0.000 0.209 29 K C 2.383 179.033 176.600 0.085 0.000 1.048 29 K CA 1.726 58.078 56.287 0.108 0.000 0.930 29 K CB -0.998 31.573 32.500 0.118 0.000 0.714 29 K HN 0.483 nan 8.250 nan 0.000 0.438 30 A N 1.175 124.047 122.820 0.086 0.000 2.032 30 A HA -0.144 4.176 4.320 -0.000 0.000 0.221 30 A C 2.496 180.126 177.584 0.076 0.000 1.165 30 A CA 1.772 53.852 52.037 0.071 0.000 0.645 30 A CB -0.602 18.439 19.000 0.069 0.000 0.807 30 A HN 0.085 nan 8.150 nan 0.000 0.453 31 V N -0.033 119.932 119.914 0.086 0.000 2.255 31 V HA -0.230 3.890 4.120 -0.000 0.000 0.243 31 V C 2.294 178.437 176.094 0.081 0.000 1.038 31 V CA 2.014 64.368 62.300 0.091 0.000 1.008 31 V CB -1.014 30.868 31.823 0.098 0.000 0.645 31 V HN 0.663 nan 8.190 nan 0.000 0.449 32 E N 0.728 120.973 120.200 0.075 0.000 2.171 32 E HA -0.279 4.071 4.350 -0.000 0.000 0.197 32 E C 2.007 178.638 176.600 0.053 0.000 0.997 32 E CA 1.344 57.781 56.400 0.062 0.000 0.810 32 E CB -0.389 29.347 29.700 0.060 0.000 0.738 32 E HN 0.568 nan 8.360 nan 0.000 0.467 33 N N 1.271 120.003 118.700 0.054 0.000 2.459 33 N HA -0.067 4.673 4.740 -0.000 0.000 0.181 33 N C 0.803 176.343 175.510 0.049 0.000 1.046 33 N CA 0.613 53.690 53.050 0.045 0.000 0.904 33 N CB 0.108 38.620 38.487 0.043 0.000 0.964 33 N HN 0.070 nan 8.380 nan 0.000 0.444 34 G N -0.343 108.496 108.800 0.063 0.000 2.588 34 G HA2 0.147 4.107 3.960 -0.000 0.000 0.278 34 G HA3 0.147 4.107 3.960 -0.000 0.000 0.278 34 G C -0.194 174.746 174.900 0.067 0.000 1.307 34 G CA -0.292 44.852 45.100 0.073 0.000 1.016 34 G HN 0.100 nan 8.290 nan 0.000 0.503 35 T N -0.892 113.708 114.554 0.077 0.000 2.795 35 T HA 0.317 4.667 4.350 -0.000 0.000 0.314 35 T C 0.767 175.507 174.700 0.067 0.000 1.069 35 T CA 0.509 62.651 62.100 0.071 0.000 1.071 35 T CB 0.621 69.538 68.868 0.082 0.000 0.988 35 T HN 0.569 nan 8.240 nan 0.000 0.543 36 T N 1.268 115.855 114.554 0.055 0.000 2.907 36 T HA 0.592 4.942 4.350 -0.000 0.000 0.284 36 T C -0.738 173.998 174.700 0.059 0.000 1.004 36 T CA -0.615 61.515 62.100 0.049 0.000 1.063 36 T CB 0.315 69.199 68.868 0.028 0.000 0.992 36 T HN 0.714 nan 8.240 nan 0.000 0.483 37 S N 4.094 119.831 115.700 0.061 0.000 2.537 37 S HA 0.738 5.208 4.470 -0.000 0.000 0.270 37 S C -0.774 173.865 174.600 0.065 0.000 1.142 37 S CA -0.979 57.264 58.200 0.071 0.000 0.870 37 S CB 0.915 64.161 63.200 0.078 0.000 1.112 37 S HN 0.984 nan 8.310 nan 0.000 0.466 38 I N -1.547 119.067 120.570 0.073 0.000 3.239 38 I HA 1.031 5.201 4.170 -0.000 0.000 0.314 38 I C -0.241 175.905 176.117 0.049 0.000 1.126 38 I CA -1.316 60.010 61.300 0.043 0.000 0.973 38 I CB 1.905 39.918 38.000 0.022 0.000 1.252 38 I HN 0.936 nan 8.210 nan 0.000 0.463 39 G N 2.326 111.107 108.800 -0.032 0.000 2.740 39 G HA2 0.699 4.659 3.960 -0.000 0.000 0.296 39 G HA3 0.699 4.659 3.960 -0.000 0.000 0.296 39 G C -1.479 173.322 174.900 -0.166 0.000 1.439 39 G CA -0.543 44.462 45.100 -0.159 0.000 1.066 39 G HN 0.590 nan 8.290 nan 0.000 0.527 40 I N 1.487 121.924 120.570 -0.222 0.000 2.418 40 I HA 0.362 4.532 4.170 -0.000 0.000 0.287 40 I C 0.013 176.031 176.117 -0.164 0.000 1.008 40 I CA -0.831 60.386 61.300 -0.139 0.000 1.104 40 I CB 2.461 40.407 38.000 -0.090 0.000 1.264 40 I HN 0.341 nan 8.210 nan 0.000 0.438 41 K N 7.154 127.485 120.400 -0.115 0.000 2.250 41 K HA 0.349 4.669 4.320 -0.000 0.000 0.280 41 K C 0.024 176.579 176.600 -0.075 0.000 1.098 41 K CA -0.546 55.677 56.287 -0.107 0.000 0.916 41 K CB 0.523 32.967 32.500 -0.093 0.000 1.209 41 K HN 0.872 nan 8.250 nan 0.000 0.461 42 C N 1.751 121.012 119.300 -0.065 0.000 2.641 42 C HA 0.194 4.654 4.460 -0.000 0.000 0.318 42 C C 1.564 176.526 174.990 -0.046 0.000 1.490 42 C CA -0.329 58.664 59.018 -0.041 0.000 2.260 42 C CB -0.314 27.418 27.740 -0.013 0.000 2.103 42 C HN 0.973 nan 8.230 nan 0.000 0.641 43 N N 0.189 118.866 118.700 -0.037 0.000 2.521 43 N HA -0.023 4.717 4.740 -0.000 0.000 0.188 43 N C 0.129 175.611 175.510 -0.046 0.000 1.146 43 N CA 0.945 53.970 53.050 -0.042 0.000 0.893 43 N CB -0.256 38.212 38.487 -0.032 0.000 0.975 43 N HN 0.914 nan 8.380 nan 0.000 0.451 44 D N -1.431 118.940 120.400 -0.048 0.000 2.848 44 D HA 0.187 4.827 4.640 -0.000 0.000 0.303 44 D C 0.172 176.440 176.300 -0.053 0.000 1.665 44 D CA -0.299 53.670 54.000 -0.051 0.000 0.807 44 D CB 0.200 40.970 40.800 -0.051 0.000 1.288 44 D HN 0.246 nan 8.370 nan 0.000 0.441 45 G N -0.595 108.176 108.800 -0.048 0.000 2.364 45 G HA2 0.556 4.516 3.960 -0.000 0.000 0.286 45 G HA3 0.556 4.516 3.960 -0.000 0.000 0.286 45 G C -1.662 173.214 174.900 -0.040 0.000 1.241 45 G CA -0.007 45.073 45.100 -0.032 0.000 0.887 45 G HN 0.832 nan 8.290 nan 0.000 0.484 46 V N -2.809 117.082 119.914 -0.039 0.000 3.012 46 V HA 0.876 4.996 4.120 -0.000 0.000 0.307 46 V C -0.822 175.127 176.094 -0.242 0.000 1.166 46 V CA -0.999 61.190 62.300 -0.185 0.000 0.974 46 V CB 1.362 33.029 31.823 -0.260 0.000 1.040 46 V HN 1.033 nan 8.190 nan 0.000 0.428 47 V N 3.561 123.253 119.914 -0.370 0.000 2.555 47 V HA 0.687 4.807 4.120 -0.000 0.000 0.302 47 V C -0.830 174.965 176.094 -0.498 0.000 1.038 47 V CA -0.260 61.894 62.300 -0.244 0.000 0.887 47 V CB 1.624 33.400 31.823 -0.078 0.000 0.991 47 V HN 0.793 nan 8.190 nan 0.000 0.434 48 F N 2.336 122.301 119.950 0.025 0.000 2.532 48 F HA 0.879 5.406 4.527 -0.000 0.000 0.321 48 F C 0.341 176.136 175.800 -0.007 0.000 1.089 48 F CA -0.532 57.476 58.000 0.013 0.000 0.926 48 F CB 2.146 41.161 39.000 0.025 0.000 1.168 48 F HN 0.613 nan 8.300 nan 0.000 0.459 49 A N 1.798 124.721 122.820 0.171 0.000 2.539 49 A HA 0.879 5.199 4.320 -0.000 0.000 0.296 49 A C -1.879 175.772 177.584 0.112 0.000 1.073 49 A CA -0.842 51.263 52.037 0.114 0.000 0.700 49 A CB 2.022 21.072 19.000 0.082 0.000 1.296 49 A HN 0.743 nan 8.150 nan 0.000 0.405 50 V N 0.343 120.317 119.914 0.100 0.000 3.147 50 V HA 0.586 4.706 4.120 -0.000 0.000 0.306 50 V C -0.903 175.253 176.094 0.103 0.000 1.209 50 V CA -0.555 61.798 62.300 0.088 0.000 1.023 50 V CB 2.016 33.877 31.823 0.063 0.000 1.059 50 V HN 1.037 nan 8.190 nan 0.000 0.435 51 E N 3.503 123.765 120.200 0.104 0.000 2.167 51 E HA 0.391 4.741 4.350 -0.000 0.000 0.284 51 E C -0.919 175.762 176.600 0.134 0.000 1.016 51 E CA -0.504 55.984 56.400 0.147 0.000 0.817 51 E CB 0.964 30.714 29.700 0.083 0.000 1.080 51 E HN 0.530 nan 8.360 nan 0.000 0.397 52 K N 5.466 125.956 120.400 0.151 0.000 2.473 52 K HA 0.298 4.618 4.320 -0.000 0.000 0.246 52 K C -0.489 176.180 176.600 0.115 0.000 1.011 52 K CA -0.433 55.910 56.287 0.094 0.000 0.984 52 K CB 0.855 33.377 32.500 0.038 0.000 1.250 52 K HN 0.489 nan 8.250 nan 0.000 0.454 53 L N 4.298 125.595 121.223 0.124 0.000 2.455 53 L HA 0.156 4.495 4.340 -0.000 0.000 0.272 53 L C 0.469 177.394 176.870 0.091 0.000 1.174 53 L CA -0.037 54.884 54.840 0.136 0.000 0.869 53 L CB 0.274 42.407 42.059 0.124 0.000 1.130 53 L HN 0.474 nan 8.230 nan 0.000 0.474 54 I N 3.506 124.131 120.570 0.091 0.000 2.243 54 I HA 0.000 4.170 4.170 -0.000 0.000 0.297 54 I C 1.315 177.466 176.117 0.057 0.000 1.161 54 I CA -0.079 61.254 61.300 0.055 0.000 1.298 54 I CB 0.651 38.674 38.000 0.038 0.000 1.475 54 I HN 0.716 nan 8.210 nan 0.000 0.561 55 T N 2.569 117.153 114.554 0.049 0.000 2.849 55 T HA -0.110 4.240 4.350 -0.000 0.000 0.270 55 T C 0.808 175.528 174.700 0.034 0.000 1.066 55 T CA 1.438 63.563 62.100 0.042 0.000 1.130 55 T CB -0.079 68.811 68.868 0.037 0.000 0.864 55 T HN 0.749 nan 8.240 nan 0.000 0.481 56 S N -1.351 114.367 115.700 0.029 0.000 2.615 56 S HA 0.355 4.825 4.470 -0.000 0.000 0.268 56 S C -0.180 174.431 174.600 0.018 0.000 1.146 56 S CA -0.964 57.250 58.200 0.023 0.000 0.818 56 S CB 1.141 64.353 63.200 0.019 0.000 1.111 56 S HN -0.191 nan 8.310 nan 0.000 0.465 57 K N 0.838 121.246 120.400 0.015 0.000 2.442 57 K HA 0.170 4.490 4.320 -0.000 0.000 0.198 57 K C 1.605 178.209 176.600 0.006 0.000 1.042 57 K CA 0.620 56.913 56.287 0.009 0.000 0.958 57 K CB -0.755 31.751 32.500 0.009 0.000 0.766 57 K HN 0.625 nan 8.250 nan 0.000 0.474 58 L N 0.338 121.566 121.223 0.008 0.000 2.217 58 L HA -0.101 4.239 4.340 -0.000 0.000 0.211 58 L C 0.425 177.298 176.870 0.005 0.000 1.107 58 L CA 0.091 54.935 54.840 0.007 0.000 0.783 58 L CB -0.308 41.756 42.059 0.009 0.000 0.919 58 L HN 0.001 nan 8.230 nan 0.000 0.442 59 L N 0.807 122.034 121.223 0.006 0.000 2.562 59 L HA -0.008 4.332 4.340 -0.000 0.000 0.271 59 L C 0.120 176.988 176.870 -0.003 0.000 1.167 59 L CA 0.510 55.352 54.840 0.004 0.000 0.917 59 L CB 0.209 42.273 42.059 0.007 0.000 1.187 59 L HN -0.201 nan 8.230 nan 0.000 0.482 60 V N 7.110 127.021 119.914 -0.005 0.000 2.458 60 V HA 0.047 4.167 4.120 -0.000 0.000 0.287 60 V C -1.724 174.360 176.094 -0.018 0.000 1.009 60 V CA -1.183 61.110 62.300 -0.011 0.000 1.091 60 V CB -0.059 31.757 31.823 -0.011 0.000 0.960 60 V HN 0.674 nan 8.190 nan 0.000 0.476 61 P HA 0.084 nan 4.420 nan 0.000 0.267 61 P C 0.386 177.663 177.300 -0.038 0.000 1.200 61 P CA 0.148 63.229 63.100 -0.033 0.000 0.772 61 P CB 0.306 31.985 31.700 -0.035 0.000 0.855 62 Q N -0.246 119.527 119.800 -0.045 0.000 2.305 62 Q HA -0.246 4.094 4.340 -0.000 0.000 0.203 62 Q C 1.001 176.966 176.000 -0.058 0.000 0.663 62 Q CA 1.376 57.148 55.803 -0.053 0.000 1.389 62 Q CB -1.391 27.315 28.738 -0.053 0.000 1.566 62 Q HN 0.540 nan 8.270 nan 0.000 0.755 63 K N 0.598 120.972 120.400 -0.043 0.000 2.121 63 K HA 0.131 4.451 4.320 -0.000 0.000 0.203 63 K C 0.788 177.367 176.600 -0.035 0.000 1.041 63 K CA 0.370 56.632 56.287 -0.041 0.000 0.969 63 K CB 0.028 32.511 32.500 -0.027 0.000 0.799 63 K HN 0.268 nan 8.250 nan 0.000 0.456 64 N N 2.860 121.549 118.700 -0.018 0.000 2.971 64 N HA 0.021 4.761 4.740 -0.000 0.000 0.294 64 N C -0.470 175.040 175.510 0.001 0.000 1.210 64 N CA 0.082 53.131 53.050 -0.002 0.000 1.157 64 N CB 0.254 38.749 38.487 0.013 0.000 1.450 64 N HN -0.140 nan 8.380 nan 0.000 0.527 65 V N 1.708 121.610 119.914 -0.020 0.000 2.694 65 V HA -0.075 4.045 4.120 -0.000 0.000 0.306 65 V C 1.479 177.595 176.094 0.037 0.000 1.054 65 V CA 0.504 62.796 62.300 -0.013 0.000 1.161 65 V CB 0.918 32.681 31.823 -0.100 0.000 0.916 65 V HN 0.441 nan 8.190 nan 0.000 0.490 66 K N 3.347 123.784 120.400 0.062 0.000 2.225 66 K HA 0.345 4.665 4.320 -0.000 0.000 0.204 66 K C 0.492 177.070 176.600 -0.036 0.000 1.047 66 K CA 0.115 56.406 56.287 0.008 0.000 0.970 66 K CB 0.225 32.712 32.500 -0.022 0.000 0.939 66 K HN 0.492 nan 8.250 nan 0.000 0.472 67 I N 2.984 123.599 120.570 0.075 0.000 2.775 67 I HA -0.107 4.063 4.170 -0.000 0.000 0.290 67 I C 0.111 176.289 176.117 0.102 0.000 1.203 67 I CA 0.636 61.946 61.300 0.016 0.000 1.433 67 I CB 0.268 38.285 38.000 0.029 0.000 1.354 67 I HN 0.207 nan 8.210 nan 0.000 0.579 68 Q N 4.529 124.279 119.800 -0.084 0.000 2.387 68 Q HA 0.597 4.937 4.340 -0.000 0.000 0.273 68 Q C -1.081 174.751 176.000 -0.280 0.000 1.089 68 Q CA -0.803 54.966 55.803 -0.057 0.000 0.824 68 Q CB 3.375 32.112 28.738 -0.002 0.000 1.367 68 Q HN 0.519 nan 8.270 nan 0.000 0.443 69 V N 2.015 121.767 119.914 -0.269 0.000 2.547 69 V HA 0.522 4.642 4.120 -0.000 0.000 0.299 69 V C -1.061 174.865 176.094 -0.281 0.000 1.040 69 V CA -0.483 61.532 62.300 -0.475 0.000 0.913 69 V CB 1.794 33.379 31.823 -0.397 0.000 0.992 69 V HN 0.548 nan 8.190 nan 0.000 0.449 70 V N 6.733 126.432 119.914 -0.358 0.000 2.409 70 V HA 0.481 4.601 4.120 -0.000 0.000 0.291 70 V C 0.275 176.192 176.094 -0.295 0.000 1.020 70 V CA 0.612 62.727 62.300 -0.309 0.000 0.848 70 V CB 0.622 32.175 31.823 -0.451 0.000 0.990 70 V HN 1.231 nan 8.190 nan 0.000 0.430 71 D N 3.781 124.096 120.400 -0.141 0.000 4.370 71 D HA -0.254 4.386 4.640 -0.000 0.000 0.135 71 D C 1.220 177.523 176.300 0.006 0.000 0.780 71 D CA 2.082 56.062 54.000 -0.033 0.000 1.097 71 D CB -0.343 40.484 40.800 0.044 0.000 0.577 71 D HN 0.573 nan 8.370 nan 0.000 0.570 72 R N -1.939 118.628 120.500 0.111 0.000 2.582 72 R HA 0.211 4.551 4.340 -0.000 0.000 0.285 72 R C 0.645 177.050 176.300 0.175 0.000 0.940 72 R CA 0.649 56.819 56.100 0.115 0.000 1.072 72 R CB 0.462 30.819 30.300 0.095 0.000 1.527 72 R HN 0.570 nan 8.270 nan 0.000 0.538 73 H N -1.492 117.547 119.070 -0.052 0.000 3.058 73 H HA 0.357 4.913 4.556 -0.000 0.000 0.266 73 H C 0.193 175.506 175.328 -0.025 0.000 1.135 73 H CA -0.214 55.827 56.048 -0.012 0.000 1.174 73 H CB 0.533 30.283 29.762 -0.019 0.000 1.581 73 H HN -0.014 nan 8.280 nan 0.000 0.553 74 I N 1.409 121.659 120.570 -0.534 0.000 2.493 74 I HA 0.539 4.709 4.170 -0.000 0.000 0.298 74 I C 0.202 176.026 176.117 -0.489 0.000 0.998 74 I CA -1.024 59.961 61.300 -0.524 0.000 1.137 74 I CB 2.296 39.760 38.000 -0.895 0.000 1.310 74 I HN 0.212 nan 8.210 nan 0.000 0.445 75 G N 4.157 112.719 108.800 -0.397 0.000 2.495 75 G HA2 0.609 4.569 3.960 -0.000 0.000 0.318 75 G HA3 0.609 4.569 3.960 -0.000 0.000 0.318 75 G C -1.455 173.022 174.900 -0.706 0.000 1.257 75 G CA -0.259 44.389 45.100 -0.753 0.000 0.962 75 G HN 0.645 nan 8.290 nan 0.000 0.483 76 C N 0.899 119.876 119.300 -0.538 0.000 2.498 76 C HA 0.811 5.271 4.460 -0.000 0.000 0.316 76 C C -0.183 174.642 174.990 -0.275 0.000 1.209 76 C CA -0.673 58.201 59.018 -0.240 0.000 1.518 76 C CB 0.933 28.654 27.740 -0.031 0.000 2.147 76 C HN 0.636 nan 8.230 nan 0.000 0.483 77 V N 4.473 124.297 119.914 -0.150 0.000 2.888 77 V HA 0.856 4.976 4.120 -0.000 0.000 0.309 77 V C -1.804 174.253 176.094 -0.061 0.000 1.114 77 V CA -0.319 61.845 62.300 -0.226 0.000 0.940 77 V CB 2.086 33.888 31.823 -0.034 0.000 1.021 77 V HN 0.922 nan 8.190 nan 0.000 0.426 78 Y N 1.977 122.330 120.300 0.088 0.000 2.597 78 Y HA 0.866 5.416 4.550 -0.000 0.000 0.340 78 Y C -0.531 175.420 175.900 0.085 0.000 1.097 78 Y CA -1.341 56.812 58.100 0.090 0.000 1.037 78 Y CB 1.569 40.075 38.460 0.076 0.000 1.305 78 Y HN 0.391 nan 8.280 nan 0.000 0.463 79 S N 0.685 116.568 115.700 0.305 0.000 2.500 79 S HA 0.878 5.348 4.470 -0.000 0.000 0.301 79 S C 0.198 174.918 174.600 0.200 0.000 1.092 79 S CA -0.024 58.304 58.200 0.214 0.000 1.030 79 S CB 1.318 64.601 63.200 0.139 0.000 1.031 79 S HN 1.594 nan 8.310 nan 0.000 0.483 80 G N 1.587 110.490 108.800 0.172 0.000 2.250 80 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.189 80 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.189 80 G C -1.436 173.538 174.900 0.122 0.000 1.298 80 G CA -1.069 44.108 45.100 0.130 0.000 1.246 80 G HN 0.639 nan 8.290 nan 0.000 0.513 81 L N 2.742 124.019 121.223 0.090 0.000 2.462 81 L HA 0.196 4.536 4.340 -0.000 0.000 0.283 81 L C 2.058 178.965 176.870 0.061 0.000 1.166 81 L CA -0.869 54.012 54.840 0.068 0.000 0.964 81 L CB 0.197 42.280 42.059 0.039 0.000 1.294 81 L HN 0.426 nan 8.230 nan 0.000 0.449 82 I N 3.799 124.443 120.570 0.123 0.000 2.091 82 I HA -0.231 3.939 4.170 -0.000 0.000 0.240 82 I C -0.029 176.134 176.117 0.077 0.000 1.046 82 I CA 1.820 63.234 61.300 0.190 0.000 1.306 82 I CB -2.130 35.999 38.000 0.216 0.000 1.018 82 I HN 0.434 nan 8.210 nan 0.000 0.404 83 P HA -0.150 nan 4.420 nan 0.000 0.216 83 P C 1.154 178.479 177.300 0.042 0.000 1.153 83 P CA 1.668 64.801 63.100 0.055 0.000 0.858 83 P CB -0.031 31.692 31.700 0.039 0.000 0.789 84 D N -1.281 119.128 120.400 0.016 0.000 2.178 84 D HA -0.086 4.554 4.640 -0.000 0.000 0.201 84 D C 2.219 178.529 176.300 0.017 0.000 0.980 84 D CA 1.522 55.576 54.000 0.090 0.000 0.842 84 D CB -1.125 39.738 40.800 0.105 0.000 0.948 84 D HN 0.126 nan 8.370 nan 0.000 0.472 85 G N 0.654 109.234 108.800 -0.366 0.000 2.459 85 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.217 85 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.217 85 G C 1.690 176.196 174.900 -0.657 0.000 1.183 85 G CA 0.528 44.883 45.100 -1.242 0.000 0.776 85 G HN 0.205 nan 8.290 nan 0.000 0.552 86 R N -0.658 119.739 120.500 -0.172 0.000 2.080 86 R HA -0.127 4.213 4.340 -0.000 0.000 0.236 86 R C 2.347 178.686 176.300 0.065 0.000 1.137 86 R CA 1.597 57.744 56.100 0.078 0.000 0.943 86 R CB -0.747 29.632 30.300 0.132 0.000 0.846 86 R HN 0.563 nan 8.270 nan 0.000 0.431 87 H N 0.819 119.908 119.070 0.033 0.000 2.325 87 H HA -0.203 4.353 4.556 -0.000 0.000 0.293 87 H C 1.898 177.293 175.328 0.111 0.000 1.106 87 H CA 2.109 58.224 56.048 0.112 0.000 1.247 87 H CB -0.266 29.615 29.762 0.198 0.000 1.359 87 H HN 0.103 nan 8.280 nan 0.000 0.488 88 L N -0.235 121.014 121.223 0.044 0.000 2.017 88 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 88 L C 2.451 179.193 176.870 -0.213 0.000 1.073 88 L CA 1.488 56.210 54.840 -0.197 0.000 0.745 88 L CB -0.842 40.947 42.059 -0.451 0.000 0.894 88 L HN 0.281 nan 8.230 nan 0.000 0.432 89 V N 0.176 120.022 119.914 -0.113 0.000 2.343 89 V HA -0.328 3.792 4.120 -0.000 0.000 0.247 89 V C 2.255 178.301 176.094 -0.080 0.000 1.051 89 V CA 2.163 64.432 62.300 -0.051 0.000 1.036 89 V CB -0.959 30.901 31.823 0.060 0.000 0.654 89 V HN 0.577 nan 8.190 nan 0.000 0.451 90 N N 0.032 118.676 118.700 -0.094 0.000 2.061 90 N HA -0.276 4.464 4.740 -0.000 0.000 0.193 90 N C 2.031 177.435 175.510 -0.177 0.000 1.030 90 N CA 1.540 54.525 53.050 -0.109 0.000 0.856 90 N CB -0.234 38.189 38.487 -0.106 0.000 1.023 90 N HN 0.275 nan 8.380 nan 0.000 0.424 91 R N 1.034 121.355 120.500 -0.298 0.000 2.096 91 R HA -0.047 4.293 4.340 -0.000 0.000 0.235 91 R C 2.100 178.200 176.300 -0.333 0.000 1.127 91 R CA 1.654 57.496 56.100 -0.430 0.000 0.968 91 R CB -0.954 28.863 30.300 -0.804 0.000 0.861 91 R HN 0.257 nan 8.270 nan 0.000 0.440 92 G N -0.025 108.623 108.800 -0.253 0.000 2.418 92 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.217 92 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.217 92 G C 1.410 176.359 174.900 0.082 0.000 1.158 92 G CA 0.733 45.778 45.100 -0.092 0.000 0.771 92 G HN 0.342 nan 8.290 nan 0.000 0.545 93 R N 0.574 121.071 120.500 -0.005 0.000 2.083 93 R HA -0.064 4.276 4.340 -0.000 0.000 0.237 93 R C 2.619 178.908 176.300 -0.018 0.000 1.137 93 R CA 1.680 57.770 56.100 -0.017 0.000 0.951 93 R CB -0.334 29.944 30.300 -0.038 0.000 0.851 93 R HN 0.511 nan 8.270 nan 0.000 0.434 94 E N 0.303 120.469 120.200 -0.057 0.000 2.051 94 E HA -0.230 4.120 4.350 -0.000 0.000 0.192 94 E C 1.949 178.530 176.600 -0.031 0.000 0.991 94 E CA 1.051 57.419 56.400 -0.054 0.000 0.799 94 E CB -0.072 29.572 29.700 -0.094 0.000 0.748 94 E HN 0.227 nan 8.360 nan 0.000 0.449 95 E N 1.110 121.277 120.200 -0.056 0.000 2.058 95 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 95 E C 1.933 178.589 176.600 0.094 0.000 0.997 95 E CA 1.568 57.956 56.400 -0.020 0.000 0.801 95 E CB -0.275 29.356 29.700 -0.115 0.000 0.746 95 E HN 0.274 nan 8.360 nan 0.000 0.450 96 A N 0.505 123.396 122.820 0.118 0.000 1.898 96 A HA -0.042 4.278 4.320 -0.000 0.000 0.216 96 A C 2.415 180.093 177.584 0.155 0.000 1.181 96 A CA 2.086 54.204 52.037 0.135 0.000 0.620 96 A CB -1.011 18.009 19.000 0.033 0.000 0.819 96 A HN 0.362 nan 8.150 nan 0.000 0.442 97 A N -0.056 122.815 122.820 0.085 0.000 1.883 97 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 97 A C 2.551 180.173 177.584 0.062 0.000 1.186 97 A CA 2.524 54.598 52.037 0.062 0.000 0.624 97 A CB -1.148 17.864 19.000 0.021 0.000 0.822 97 A HN 0.921 nan 8.150 nan 0.000 0.444 98 S N -1.173 114.559 115.700 0.054 0.000 2.365 98 S HA -0.243 4.227 4.470 -0.000 0.000 0.225 98 S C 1.869 176.484 174.600 0.024 0.000 1.039 98 S CA 1.867 60.078 58.200 0.019 0.000 1.033 98 S CB -0.681 62.532 63.200 0.021 0.000 0.887 98 S HN 0.589 nan 8.310 nan 0.000 0.447 99 F N 2.371 122.318 119.950 -0.004 0.000 2.046 99 F HA -0.059 4.468 4.527 -0.000 0.000 0.297 99 F C 2.512 178.335 175.800 0.037 0.000 1.123 99 F CA 2.331 60.369 58.000 0.062 0.000 1.199 99 F CB -0.584 38.512 39.000 0.159 0.000 0.972 99 F HN 0.229 nan 8.300 nan 0.000 0.474 100 K N 0.639 121.215 120.400 0.294 0.000 2.032 100 K HA -0.304 4.016 4.320 -0.000 0.000 0.209 100 K C 2.353 178.936 176.600 -0.028 0.000 1.048 100 K CA 2.013 58.397 56.287 0.162 0.000 0.927 100 K CB -0.406 32.186 32.500 0.153 0.000 0.712 100 K HN 0.271 nan 8.250 nan 0.000 0.441 101 K N 0.383 120.752 120.400 -0.052 0.000 2.127 101 K HA -0.208 4.112 4.320 -0.000 0.000 0.208 101 K C 2.080 178.566 176.600 -0.190 0.000 1.047 101 K CA 1.684 57.911 56.287 -0.099 0.000 0.927 101 K CB -0.113 32.337 32.500 -0.085 0.000 0.716 101 K HN 0.179 nan 8.250 nan 0.000 0.450 102 L N -0.521 120.485 121.223 -0.362 0.000 2.253 102 L HA 0.039 4.379 4.340 -0.000 0.000 0.205 102 L C 1.106 177.648 176.870 -0.547 0.000 1.078 102 L CA 1.270 55.786 54.840 -0.539 0.000 0.805 102 L CB -0.012 41.536 42.059 -0.851 0.000 0.963 102 L HN 0.150 nan 8.230 nan 0.000 0.459 103 Y N -0.903 119.209 120.300 -0.313 0.000 2.458 103 Y HA 0.238 4.788 4.550 -0.000 0.000 0.256 103 Y C 1.768 177.573 175.900 -0.157 0.000 1.159 103 Y CA -0.001 57.918 58.100 -0.301 0.000 1.261 103 Y CB -0.009 38.101 38.460 -0.583 0.000 1.119 103 Y HN 0.156 nan 8.280 nan 0.000 0.524 104 K N -0.127 120.265 120.400 -0.012 0.000 8.070 104 K HA -0.282 4.038 4.320 -0.000 0.000 0.487 104 K C 0.623 177.265 176.600 0.070 0.000 0.363 104 K CA 2.026 58.325 56.287 0.020 0.000 1.957 104 K CB -1.784 30.726 32.500 0.017 0.000 0.676 104 K HN 0.323 nan 8.250 nan 0.000 0.908 105 T N 3.369 117.990 114.554 0.112 0.000 2.928 105 T HA 0.256 4.606 4.350 -0.000 0.000 0.305 105 T C -2.495 172.344 174.700 0.231 0.000 1.035 105 T CA -0.982 61.203 62.100 0.141 0.000 1.145 105 T CB 0.551 69.517 68.868 0.162 0.000 0.963 105 T HN 0.289 nan 8.240 nan 0.000 0.545 106 P HA 0.138 nan 4.420 nan 0.000 0.267 106 P C 0.456 177.800 177.300 0.073 0.000 1.205 106 P CA -0.405 62.706 63.100 0.018 0.000 0.765 106 P CB 0.266 31.776 31.700 -0.315 0.000 0.828 107 I N 5.521 126.151 120.570 0.100 0.000 2.996 107 I HA -0.087 4.083 4.170 -0.000 0.000 0.310 107 I C -2.005 174.021 176.117 -0.151 0.000 1.225 107 I CA -1.127 59.945 61.300 -0.379 0.000 1.442 107 I CB 0.095 37.813 38.000 -0.471 0.000 1.334 107 I HN 0.262 nan 8.210 nan 0.000 0.550 108 P HA 0.018 nan 4.420 nan 0.000 0.271 108 P C 0.830 178.059 177.300 -0.118 0.000 1.216 108 P CA -0.322 62.712 63.100 -0.110 0.000 0.771 108 P CB 0.513 32.145 31.700 -0.114 0.000 0.864 109 I N 4.775 125.297 120.570 -0.081 0.000 2.145 109 I HA -0.195 3.975 4.170 -0.000 0.000 0.244 109 I C -0.758 175.305 176.117 -0.089 0.000 1.075 109 I CA 2.225 63.507 61.300 -0.030 0.000 1.332 109 I CB -2.888 35.143 38.000 0.053 0.000 1.033 109 I HN 0.374 nan 8.210 nan 0.000 0.410 110 P HA -0.127 nan 4.420 nan 0.000 0.214 110 P C 1.829 179.020 177.300 -0.182 0.000 1.163 110 P CA 2.255 65.261 63.100 -0.157 0.000 0.883 110 P CB -0.076 31.604 31.700 -0.034 0.000 0.788 111 A N -1.057 121.676 122.820 -0.145 0.000 1.917 111 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 111 A C 2.165 179.637 177.584 -0.187 0.000 1.182 111 A CA 1.790 53.732 52.037 -0.158 0.000 0.633 111 A CB -1.955 16.900 19.000 -0.242 0.000 0.819 111 A HN 0.183 nan 8.150 nan 0.000 0.448 112 F N 0.895 120.630 119.950 -0.357 0.000 2.171 112 F HA -0.022 4.505 4.527 -0.000 0.000 0.300 112 F C 2.458 177.990 175.800 -0.448 0.000 1.090 112 F CA 0.936 58.711 58.000 -0.375 0.000 1.293 112 F CB -0.496 38.295 39.000 -0.348 0.000 1.013 112 F HN 0.269 nan 8.300 nan 0.000 0.486 113 A N 0.114 122.681 122.820 -0.422 0.000 1.851 113 A HA -0.306 4.014 4.320 -0.000 0.000 0.216 113 A C 1.958 179.021 177.584 -0.869 0.000 1.195 113 A CA 2.197 53.800 52.037 -0.725 0.000 0.622 113 A CB -1.468 16.865 19.000 -1.113 0.000 0.831 113 A HN 0.477 nan 8.150 nan 0.000 0.444 114 D N -1.475 118.603 120.400 -0.536 0.000 2.263 114 D HA -0.136 4.504 4.640 -0.000 0.000 0.208 114 D C 2.108 178.268 176.300 -0.233 0.000 0.971 114 D CA 0.826 54.694 54.000 -0.220 0.000 0.867 114 D CB 0.026 40.836 40.800 0.017 0.000 0.929 114 D HN 0.177 nan 8.370 nan 0.000 0.492 115 R N -0.161 120.129 120.500 -0.351 0.000 2.066 115 R HA -0.025 4.315 4.340 -0.000 0.000 0.232 115 R C 2.387 178.449 176.300 -0.397 0.000 1.131 115 R CA 0.681 56.590 56.100 -0.319 0.000 0.955 115 R CB -0.833 29.258 30.300 -0.348 0.000 0.851 115 R HN 0.360 nan 8.270 nan 0.000 0.432 116 L N -0.693 120.121 121.223 -0.683 0.000 2.156 116 L HA -0.030 4.310 4.340 -0.000 0.000 0.208 116 L C 2.465 179.141 176.870 -0.323 0.000 1.095 116 L CA 1.210 55.687 54.840 -0.605 0.000 0.770 116 L CB -0.853 40.641 42.059 -0.942 0.000 0.914 116 L HN 0.295 nan 8.230 nan 0.000 0.439 117 G N -0.520 108.099 108.800 -0.303 0.000 2.446 117 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 117 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 117 G C 1.499 176.425 174.900 0.043 0.000 1.168 117 G CA 0.281 45.372 45.100 -0.015 0.000 0.771 117 G HN 0.294 nan 8.290 nan 0.000 0.551 118 Q N -0.642 119.179 119.800 0.034 0.000 2.119 118 Q HA -0.111 4.229 4.340 -0.000 0.000 0.201 118 Q C 2.221 178.300 176.000 0.132 0.000 0.972 118 Q CA 1.006 56.852 55.803 0.071 0.000 0.847 118 Q CB -0.457 28.319 28.738 0.062 0.000 0.903 118 Q HN 0.634 nan 8.270 nan 0.000 0.433 119 Y N 1.522 121.804 120.300 -0.029 0.000 2.114 119 Y HA -0.203 4.347 4.550 -0.000 0.000 0.284 119 Y C 2.278 178.269 175.900 0.153 0.000 1.143 119 Y CA 0.989 59.117 58.100 0.047 0.000 1.135 119 Y CB -0.390 38.025 38.460 -0.076 0.000 0.980 119 Y HN -0.172 nan 8.280 nan 0.000 0.499 120 V N 0.848 120.747 119.914 -0.026 0.000 2.295 120 V HA -0.307 3.813 4.120 -0.000 0.000 0.246 120 V C 2.498 178.644 176.094 0.087 0.000 1.049 120 V CA 2.258 64.520 62.300 -0.063 0.000 1.024 120 V CB -0.807 30.928 31.823 -0.147 0.000 0.648 120 V HN 0.429 nan 8.190 nan 0.000 0.447 121 Q N 0.296 120.133 119.800 0.062 0.000 2.181 121 Q HA -0.220 4.120 4.340 -0.000 0.000 0.205 121 Q C 2.218 178.243 176.000 0.042 0.000 0.980 121 Q CA 2.037 57.866 55.803 0.042 0.000 0.862 121 Q CB -0.325 28.427 28.738 0.023 0.000 0.905 121 Q HN 0.630 nan 8.270 nan 0.000 0.429 122 A N -0.035 122.846 122.820 0.101 0.000 2.019 122 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 122 A C 1.095 178.714 177.584 0.059 0.000 1.164 122 A CA 1.514 53.607 52.037 0.094 0.000 0.644 122 A CB -0.688 18.418 19.000 0.177 0.000 0.805 122 A HN 0.464 nan 8.150 nan 0.000 0.449 123 H N -0.495 118.549 119.070 -0.043 0.000 2.555 123 H HA 0.170 4.726 4.556 -0.000 0.000 0.283 123 H C 1.388 176.668 175.328 -0.080 0.000 1.037 123 H CA 1.114 57.129 56.048 -0.055 0.000 1.169 123 H CB -0.068 29.626 29.762 -0.113 0.000 1.375 123 H HN 0.580 nan 8.280 nan 0.000 0.582 124 T N -3.364 111.171 114.554 -0.032 0.000 3.091 124 T HA 0.200 4.550 4.350 -0.000 0.000 0.277 124 T C 1.219 175.778 174.700 -0.234 0.000 0.996 124 T CA -0.135 61.901 62.100 -0.105 0.000 0.897 124 T CB -0.140 68.677 68.868 -0.085 0.000 1.109 124 T HN 0.220 nan 8.240 nan 0.000 0.534 125 L N -0.510 120.496 121.223 -0.361 0.000 2.515 125 L HA 0.460 4.800 4.340 -0.000 0.000 0.223 125 L C -0.350 176.053 176.870 -0.777 0.000 1.079 125 L CA -0.001 54.443 54.840 -0.660 0.000 0.857 125 L CB 0.266 41.732 42.059 -0.989 0.000 1.050 125 L HN 0.269 nan 8.230 nan 0.000 0.476 126 Y N -1.333 118.903 120.300 -0.106 0.000 2.536 126 Y HA 0.183 4.733 4.550 -0.000 0.000 0.347 126 Y C 0.863 176.708 175.900 -0.092 0.000 1.000 126 Y CA -1.430 56.612 58.100 -0.097 0.000 1.051 126 Y CB 0.667 39.063 38.460 -0.107 0.000 1.259 126 Y HN -0.033 nan 8.280 nan 0.000 0.468 127 N N -1.135 117.616 118.700 0.086 0.000 2.461 127 N HA -0.074 4.666 4.740 -0.000 0.000 0.188 127 N C 0.570 176.092 175.510 0.019 0.000 1.134 127 N CA 0.656 53.722 53.050 0.027 0.000 0.878 127 N CB 0.109 38.605 38.487 0.016 0.000 0.972 127 N HN 0.494 nan 8.380 nan 0.000 0.456 128 S N -0.247 115.472 115.700 0.031 0.000 2.593 128 S HA 0.123 4.593 4.470 -0.000 0.000 0.217 128 S C 0.628 175.200 174.600 -0.046 0.000 0.966 128 S CA -0.198 57.989 58.200 -0.022 0.000 0.914 128 S CB -0.338 62.827 63.200 -0.058 0.000 0.776 128 S HN 0.287 nan 8.310 nan 0.000 0.523 129 V N -1.336 118.559 119.914 -0.032 0.000 3.102 129 V HA 0.698 4.818 4.120 -0.000 0.000 0.312 129 V C -0.597 175.465 176.094 -0.052 0.000 1.135 129 V CA -1.559 60.697 62.300 -0.073 0.000 1.022 129 V CB 1.817 33.548 31.823 -0.152 0.000 1.056 129 V HN 0.297 nan 8.190 nan 0.000 0.436 130 R N 2.025 122.480 120.500 -0.074 0.000 2.532 130 R HA 0.690 5.030 4.340 -0.000 0.000 0.295 130 R C -2.745 173.493 176.300 -0.104 0.000 0.968 130 R CA -1.700 54.355 56.100 -0.075 0.000 0.916 130 R CB 1.960 32.203 30.300 -0.094 0.000 1.124 130 R HN 0.622 nan 8.270 nan 0.000 0.463 131 P HA 0.067 nan 4.420 nan 0.000 0.273 131 P C -0.972 176.240 177.300 -0.146 0.000 1.250 131 P CA -0.129 62.942 63.100 -0.048 0.000 0.793 131 P CB 0.356 32.066 31.700 0.017 0.000 1.011 132 F N -0.060 119.839 119.950 -0.084 0.000 2.456 132 F HA 0.287 4.814 4.527 -0.000 0.000 0.358 132 F C 1.772 177.545 175.800 -0.045 0.000 1.095 132 F CA 0.506 58.445 58.000 -0.100 0.000 1.216 132 F CB 0.111 39.023 39.000 -0.146 0.000 1.125 132 F HN 0.280 nan 8.300 nan 0.000 0.549 133 G N 3.175 112.043 108.800 0.113 0.000 3.530 133 G HA2 0.433 4.393 3.960 -0.000 0.000 0.269 133 G HA3 0.433 4.393 3.960 -0.000 0.000 0.269 133 G C -0.788 174.174 174.900 0.102 0.000 1.314 133 G CA 0.013 45.166 45.100 0.089 0.000 1.441 133 G HN 0.578 nan 8.290 nan 0.000 0.595 134 V N -4.119 115.869 119.914 0.123 0.000 3.120 134 V HA 0.817 4.937 4.120 -0.000 0.000 0.303 134 V C -0.629 175.529 176.094 0.107 0.000 1.238 134 V CA -1.057 61.303 62.300 0.100 0.000 1.008 134 V CB 1.717 33.545 31.823 0.009 0.000 1.064 134 V HN -0.017 nan 8.190 nan 0.000 0.434 135 S N 1.005 116.789 115.700 0.139 0.000 2.501 135 S HA 0.840 5.310 4.470 -0.000 0.000 0.301 135 S C -0.310 174.410 174.600 0.199 0.000 1.096 135 S CA -0.393 57.893 58.200 0.143 0.000 1.063 135 S CB 1.808 65.084 63.200 0.127 0.000 1.042 135 S HN 1.006 nan 8.310 nan 0.000 0.494 136 T N 3.196 117.882 114.554 0.220 0.000 2.841 136 T HA 0.520 4.870 4.350 -0.000 0.000 0.285 136 T C -0.530 174.386 174.700 0.359 0.000 0.991 136 T CA -0.354 61.937 62.100 0.318 0.000 0.966 136 T CB 0.590 69.645 68.868 0.311 0.000 0.962 136 T HN 0.431 nan 8.240 nan 0.000 0.438 137 I N 5.286 126.041 120.570 0.308 0.000 2.321 137 I HA 0.613 4.783 4.170 -0.000 0.000 0.291 137 I C -0.608 175.749 176.117 0.399 0.000 0.998 137 I CA -0.746 60.708 61.300 0.257 0.000 1.227 137 I CB 0.625 38.756 38.000 0.218 0.000 1.368 137 I HN 0.636 nan 8.210 nan 0.000 0.466 138 F N 3.901 124.069 119.950 0.363 0.000 2.711 138 F HA 0.983 5.510 4.527 -0.000 0.000 0.313 138 F C -0.240 175.866 175.800 0.510 0.000 1.141 138 F CA -0.738 57.431 58.000 0.282 0.000 0.941 138 F CB 1.515 40.607 39.000 0.154 0.000 1.349 138 F HN 0.587 nan 8.300 nan 0.000 0.464 139 G N -0.790 108.389 108.800 0.631 0.000 2.315 139 G HA2 0.649 4.609 3.960 -0.000 0.000 0.294 139 G HA3 0.649 4.609 3.960 -0.000 0.000 0.294 139 G C -1.088 174.078 174.900 0.442 0.000 1.300 139 G CA 0.043 45.476 45.100 0.554 0.000 0.843 139 G HN 2.078 nan 8.290 nan 0.000 0.527 140 G N -2.316 106.692 108.800 0.348 0.000 2.341 140 G HA2 0.621 4.581 3.960 -0.000 0.000 0.299 140 G HA3 0.621 4.581 3.960 -0.000 0.000 0.299 140 G C -1.794 173.265 174.900 0.266 0.000 1.274 140 G CA 0.320 45.571 45.100 0.253 0.000 0.853 140 G HN 1.475 nan 8.290 nan 0.000 0.493 141 V N 1.697 121.748 119.914 0.227 0.000 2.547 141 V HA 0.703 4.823 4.120 -0.000 0.000 0.299 141 V C -0.347 175.892 176.094 0.241 0.000 1.040 141 V CA -0.000 62.425 62.300 0.209 0.000 0.913 141 V CB 1.461 33.349 31.823 0.108 0.000 0.992 141 V HN 1.123 nan 8.190 nan 0.000 0.449 142 D N 2.278 122.820 120.400 0.236 0.000 2.867 142 D HA 0.215 4.855 4.640 -0.000 0.000 0.308 142 D C 0.904 177.281 176.300 0.129 0.000 1.202 142 D CA -0.767 53.336 54.000 0.171 0.000 1.035 142 D CB 0.760 41.654 40.800 0.157 0.000 1.427 142 D HN 0.225 nan 8.370 nan 0.000 0.570 143 K N -0.800 119.656 120.400 0.092 0.000 2.173 143 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 143 K C -0.382 176.273 176.600 0.090 0.000 1.046 143 K CA 1.634 57.965 56.287 0.073 0.000 0.929 143 K CB -0.525 32.011 32.500 0.060 0.000 0.720 143 K HN 0.519 nan 8.250 nan 0.000 0.453 144 N N -0.385 118.403 118.700 0.147 0.000 2.679 144 N HA 0.300 5.040 4.740 -0.000 0.000 0.302 144 N C -0.220 175.371 175.510 0.136 0.000 1.941 144 N CA 0.108 53.239 53.050 0.135 0.000 0.875 144 N CB 1.334 39.902 38.487 0.135 0.000 1.278 144 N HN 0.324 nan 8.380 nan 0.000 0.490 145 G N -0.313 108.540 108.800 0.089 0.000 2.500 145 G HA2 0.307 4.267 3.960 -0.000 0.000 0.209 145 G HA3 0.307 4.267 3.960 -0.000 0.000 0.209 145 G C -1.122 173.746 174.900 -0.054 0.000 1.283 145 G CA -0.522 44.563 45.100 -0.026 0.000 0.960 145 G HN 0.693 nan 8.290 nan 0.000 0.528 146 A N -0.535 122.145 122.820 -0.234 0.000 2.311 146 A HA 0.951 5.271 4.320 -0.000 0.000 0.334 146 A C -0.458 176.821 177.584 -0.507 0.000 1.139 146 A CA -0.012 51.931 52.037 -0.157 0.000 0.830 146 A CB 1.272 20.225 19.000 -0.078 0.000 1.234 146 A HN 1.568 nan 8.150 nan 0.000 0.483 147 H N -0.746 118.371 119.070 0.078 0.000 2.954 147 H HA 0.574 5.130 4.556 -0.000 0.000 0.361 147 H C -1.370 173.975 175.328 0.029 0.000 1.122 147 H CA -0.462 55.617 56.048 0.051 0.000 1.217 147 H CB 1.458 31.363 29.762 0.239 0.000 1.776 147 H HN 0.555 nan 8.280 nan 0.000 0.533 148 L N 2.993 124.179 121.223 -0.061 0.000 2.346 148 L HA 0.579 4.919 4.340 -0.000 0.000 0.276 148 L C -1.690 175.016 176.870 -0.273 0.000 1.006 148 L CA -0.542 54.256 54.840 -0.070 0.000 0.817 148 L CB 0.687 42.699 42.059 -0.078 0.000 1.272 148 L HN 0.641 nan 8.230 nan 0.000 0.421 149 Y N 4.345 124.514 120.300 -0.217 0.000 2.534 149 Y HA 0.657 5.207 4.550 -0.000 0.000 0.345 149 Y C -0.415 175.264 175.900 -0.368 0.000 1.031 149 Y CA -0.595 57.292 58.100 -0.354 0.000 1.022 149 Y CB 2.324 40.167 38.460 -1.029 0.000 1.292 149 Y HN 0.555 nan 8.280 nan 0.000 0.459 150 M N 3.998 123.726 119.600 0.212 0.000 2.327 150 M HA 0.593 5.073 4.480 -0.000 0.000 0.298 150 M C -2.287 174.225 176.300 0.354 0.000 1.065 150 M CA -1.016 54.382 55.300 0.164 0.000 0.916 150 M CB 1.554 34.086 32.600 -0.114 0.000 1.630 150 M HN 0.661 nan 8.290 nan 0.000 0.442 151 L N 4.724 126.145 121.223 0.330 0.000 2.333 151 L HA 0.577 4.917 4.340 -0.000 0.000 0.280 151 L C -0.896 176.086 176.870 0.187 0.000 1.004 151 L CA -0.037 54.982 54.840 0.297 0.000 0.820 151 L CB 1.502 43.722 42.059 0.269 0.000 1.247 151 L HN 0.604 nan 8.230 nan 0.000 0.416 152 E N 5.165 125.462 120.200 0.162 0.000 2.248 152 E HA 0.352 4.702 4.350 -0.000 0.000 0.272 152 E C -2.075 174.580 176.600 0.092 0.000 1.008 152 E CA -2.141 54.333 56.400 0.123 0.000 0.856 152 E CB 0.889 30.663 29.700 0.125 0.000 1.120 152 E HN 0.402 nan 8.360 nan 0.000 0.397 153 P HA -0.187 nan 4.420 nan 0.000 0.218 153 P C 1.261 178.610 177.300 0.082 0.000 1.146 153 P CA 1.628 64.792 63.100 0.107 0.000 0.813 153 P CB 0.198 31.961 31.700 0.105 0.000 0.778 154 S N -2.108 113.627 115.700 0.059 0.000 2.515 154 S HA 0.099 4.569 4.470 -0.000 0.000 0.231 154 S C 1.760 176.376 174.600 0.027 0.000 0.987 154 S CA 0.935 59.154 58.200 0.031 0.000 0.936 154 S CB -1.172 62.042 63.200 0.023 0.000 0.766 154 S HN 0.293 nan 8.310 nan 0.000 0.528 155 G N 0.366 109.192 108.800 0.043 0.000 2.176 155 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.232 155 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.232 155 G C 0.145 175.071 174.900 0.043 0.000 0.986 155 G CA 0.203 45.329 45.100 0.043 0.000 0.643 155 G HN 0.919 nan 8.290 nan 0.000 0.522 156 S N 0.325 116.023 115.700 -0.003 0.000 2.580 156 S HA 0.707 5.177 4.470 -0.000 0.000 0.274 156 S C -0.223 174.344 174.600 -0.054 0.000 1.329 156 S CA 0.482 58.596 58.200 -0.143 0.000 1.036 156 S CB 0.488 63.636 63.200 -0.087 0.000 0.919 156 S HN 1.684 nan 8.310 nan 0.000 0.515 157 Y N 0.902 120.964 120.300 -0.396 0.000 2.565 157 Y HA 0.744 5.294 4.550 -0.000 0.000 0.330 157 Y C -1.908 173.704 175.900 -0.480 0.000 1.150 157 Y CA -1.743 56.243 58.100 -0.190 0.000 1.055 157 Y CB 0.144 38.628 38.460 0.040 0.000 1.337 157 Y HN 0.686 nan 8.280 nan 0.000 0.457 158 W N 0.780 122.343 121.300 0.437 0.000 3.042 158 W HA 0.715 5.375 4.660 -0.000 0.000 0.342 158 W C -0.189 176.342 176.519 0.020 0.000 1.240 158 W CA -1.452 55.967 57.345 0.123 0.000 1.166 158 W CB 2.099 31.402 29.460 -0.262 0.000 1.469 158 W HN 0.961 nan 8.180 nan 0.000 0.579 159 G N 0.802 109.624 108.800 0.036 0.000 2.353 159 G HA2 0.527 4.487 3.960 -0.000 0.000 0.284 159 G HA3 0.527 4.487 3.960 -0.000 0.000 0.284 159 G C -1.811 172.890 174.900 -0.332 0.000 1.172 159 G CA -0.030 44.851 45.100 -0.365 0.000 0.854 159 G HN 0.329 nan 8.290 nan 0.000 0.485 160 Y N 0.322 120.519 120.300 -0.171 0.000 2.562 160 Y HA 0.386 4.936 4.550 -0.000 0.000 0.343 160 Y C 1.350 177.184 175.900 -0.111 0.000 1.025 160 Y CA -1.021 57.025 58.100 -0.090 0.000 1.082 160 Y CB 2.648 41.082 38.460 -0.044 0.000 1.264 160 Y HN 0.495 nan 8.280 nan 0.000 0.478 161 K N 0.911 121.366 120.400 0.092 0.000 2.211 161 K HA 0.290 4.610 4.320 -0.000 0.000 0.201 161 K C 0.448 177.061 176.600 0.021 0.000 1.052 161 K CA 0.713 57.010 56.287 0.017 0.000 0.973 161 K CB 0.423 32.925 32.500 0.003 0.000 0.766 161 K HN 0.783 nan 8.250 nan 0.000 0.466 162 G N -0.020 108.823 108.800 0.072 0.000 2.718 162 G HA2 0.670 4.630 3.960 -0.000 0.000 0.295 162 G HA3 0.670 4.630 3.960 -0.000 0.000 0.295 162 G C -1.900 172.997 174.900 -0.005 0.000 1.421 162 G CA -0.498 44.611 45.100 0.015 0.000 0.902 162 G HN 0.130 nan 8.290 nan 0.000 0.501 163 A N -0.498 122.262 122.820 -0.101 0.000 2.574 163 A HA 1.052 5.372 4.320 -0.000 0.000 0.297 163 A C -0.525 176.980 177.584 -0.132 0.000 1.062 163 A CA 0.038 51.929 52.037 -0.244 0.000 0.686 163 A CB 1.609 20.322 19.000 -0.479 0.000 1.285 163 A HN 2.459 nan 8.150 nan 0.000 0.403 164 A N 0.241 122.988 122.820 -0.122 0.000 2.572 164 A HA 0.982 5.302 4.320 -0.000 0.000 0.295 164 A C -0.514 177.055 177.584 -0.026 0.000 1.072 164 A CA -0.012 52.000 52.037 -0.042 0.000 0.691 164 A CB 1.699 20.690 19.000 -0.015 0.000 1.291 164 A HN 2.012 nan 8.150 nan 0.000 0.404 165 T N -0.777 113.786 114.554 0.015 0.000 2.840 165 T HA 0.755 5.105 4.350 -0.000 0.000 0.317 165 T C -0.046 174.685 174.700 0.051 0.000 1.401 165 T CA 1.123 63.245 62.100 0.036 0.000 1.028 165 T CB 1.180 70.081 68.868 0.055 0.000 1.317 165 T HN 2.862 nan 8.240 nan 0.000 0.495 166 G N 2.778 111.612 108.800 0.055 0.000 2.384 166 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.204 166 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.204 166 G C 0.254 175.178 174.900 0.039 0.000 1.237 166 G CA 0.490 45.623 45.100 0.056 0.000 1.060 166 G HN 0.936 nan 8.290 nan 0.000 0.514 167 K N -0.029 120.390 120.400 0.032 0.000 1.978 167 K HA 0.052 4.372 4.320 -0.000 0.000 0.214 167 K C 2.443 179.045 176.600 0.003 0.000 1.049 167 K CA 2.756 59.051 56.287 0.014 0.000 0.939 167 K CB -1.040 31.462 32.500 0.003 0.000 0.721 167 K HN 1.152 nan 8.250 nan 0.000 0.441 168 G N 0.541 109.339 108.800 -0.003 0.000 3.279 168 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.230 168 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.230 168 G C 1.000 175.903 174.900 0.004 0.000 1.230 168 G CA 0.154 45.248 45.100 -0.010 0.000 0.891 168 G HN 0.377 nan 8.290 nan 0.000 0.518 169 R N -0.064 120.444 120.500 0.013 0.000 2.117 169 R HA -0.211 4.129 4.340 -0.000 0.000 0.243 169 R C 1.894 178.202 176.300 0.014 0.000 1.143 169 R CA 1.927 58.037 56.100 0.017 0.000 0.968 169 R CB -0.209 30.106 30.300 0.025 0.000 0.863 169 R HN 0.377 nan 8.270 nan 0.000 0.444 170 Q N 0.819 120.627 119.800 0.013 0.000 2.020 170 Q HA -0.005 4.335 4.340 -0.000 0.000 0.198 170 Q C 2.362 178.368 176.000 0.010 0.000 0.974 170 Q CA 2.139 57.949 55.803 0.013 0.000 0.829 170 Q CB -0.070 28.674 28.738 0.011 0.000 0.894 170 Q HN 0.329 nan 8.270 nan 0.000 0.433 171 S N 1.344 117.047 115.700 0.005 0.000 2.372 171 S HA -0.289 4.181 4.470 -0.000 0.000 0.227 171 S C 2.045 176.653 174.600 0.013 0.000 1.044 171 S CA 1.245 59.448 58.200 0.006 0.000 1.050 171 S CB -0.808 62.392 63.200 -0.001 0.000 0.901 171 S HN 0.519 nan 8.310 nan 0.000 0.447 172 A N 2.296 125.124 122.820 0.014 0.000 1.834 172 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 172 A C 2.045 179.639 177.584 0.017 0.000 1.203 172 A CA 1.801 53.849 52.037 0.019 0.000 0.621 172 A CB -0.794 18.216 19.000 0.017 0.000 0.841 172 A HN 0.469 nan 8.150 nan 0.000 0.446 173 K N -0.344 120.064 120.400 0.013 0.000 2.189 173 K HA -0.240 4.080 4.320 -0.000 0.000 0.207 173 K C 2.185 178.796 176.600 0.019 0.000 1.046 173 K CA 1.280 57.577 56.287 0.017 0.000 0.928 173 K CB -0.420 32.093 32.500 0.021 0.000 0.720 173 K HN 0.515 nan 8.250 nan 0.000 0.458 174 A N 1.640 124.470 122.820 0.017 0.000 1.855 174 A HA -0.179 4.141 4.320 -0.000 0.000 0.215 174 A C 2.011 179.605 177.584 0.018 0.000 1.191 174 A CA 1.344 53.391 52.037 0.016 0.000 0.613 174 A CB -0.246 18.762 19.000 0.013 0.000 0.829 174 A HN 0.155 nan 8.150 nan 0.000 0.442 175 E N 0.100 120.312 120.200 0.021 0.000 2.077 175 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 175 E C 2.099 178.715 176.600 0.026 0.000 0.989 175 E CA 0.729 57.144 56.400 0.026 0.000 0.800 175 E CB -0.468 29.252 29.700 0.034 0.000 0.746 175 E HN 0.434 nan 8.360 nan 0.000 0.452 176 L N 1.344 122.581 121.223 0.023 0.000 2.012 176 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 176 L C 2.217 179.098 176.870 0.019 0.000 1.073 176 L CA 1.673 56.525 54.840 0.019 0.000 0.748 176 L CB -1.268 40.799 42.059 0.015 0.000 0.891 176 L HN 0.226 nan 8.230 nan 0.000 0.431 177 E N -0.174 120.038 120.200 0.020 0.000 2.110 177 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 177 E C 2.153 178.761 176.600 0.013 0.000 0.988 177 E CA 0.985 57.395 56.400 0.017 0.000 0.804 177 E CB -0.009 29.701 29.700 0.017 0.000 0.745 177 E HN 0.507 nan 8.360 nan 0.000 0.458 178 K N 0.714 121.123 120.400 0.016 0.000 2.032 178 K HA -0.138 4.182 4.320 -0.000 0.000 0.209 178 K C 2.292 178.901 176.600 0.016 0.000 1.048 178 K CA 0.970 57.266 56.287 0.015 0.000 0.927 178 K CB -0.205 32.306 32.500 0.019 0.000 0.712 178 K HN 0.094 nan 8.250 nan 0.000 0.441 179 L N 1.234 122.469 121.223 0.019 0.000 1.971 179 L HA -0.180 4.160 4.340 -0.000 0.000 0.215 179 L C 1.415 178.290 176.870 0.008 0.000 1.072 179 L CA 0.885 55.735 54.840 0.017 0.000 0.758 179 L CB -0.609 41.461 42.059 0.017 0.000 0.889 179 L HN -0.011 nan 8.230 nan 0.000 0.433 185 S N 2.038 117.731 115.700 -0.012 0.000 2.616 185 S HA 0.740 5.210 4.470 -0.000 0.000 0.277 185 S C 1.198 175.819 174.600 0.036 0.000 1.234 185 S CA -0.040 58.163 58.200 0.004 0.000 1.028 185 S CB 1.577 64.779 63.200 0.003 0.000 0.988 185 S HN 1.317 nan 8.310 nan 0.000 0.522 186 A N 2.361 125.227 122.820 0.076 0.000 1.892 186 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 186 A C 2.311 180.063 177.584 0.279 0.000 1.188 186 A CA 1.948 54.104 52.037 0.199 0.000 0.631 186 A CB -0.976 18.136 19.000 0.186 0.000 0.822 186 A HN 0.853 nan 8.150 nan 0.000 0.447 187 R N -0.408 120.236 120.500 0.240 0.000 2.094 187 R HA -0.113 4.227 4.340 -0.000 0.000 0.239 187 R C 2.232 178.507 176.300 -0.041 0.000 1.137 187 R CA 1.758 57.933 56.100 0.124 0.000 0.943 187 R CB -0.365 29.982 30.300 0.077 0.000 0.850 187 R HN 0.567 nan 8.270 nan 0.000 0.433 188 E N -0.353 119.817 120.200 -0.050 0.000 2.077 188 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 188 E C 1.858 178.392 176.600 -0.110 0.000 0.989 188 E CA 1.378 57.705 56.400 -0.122 0.000 0.800 188 E CB -0.252 29.395 29.700 -0.089 0.000 0.746 188 E HN 0.387 nan 8.360 nan 0.000 0.452 189 A N 0.758 123.550 122.820 -0.046 0.000 1.972 189 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 189 A C 2.553 180.101 177.584 -0.060 0.000 1.169 189 A CA 1.240 53.255 52.037 -0.037 0.000 0.635 189 A CB -0.481 18.511 19.000 -0.014 0.000 0.810 189 A HN 0.135 nan 8.150 nan 0.000 0.446 190 V N 0.032 119.884 119.914 -0.102 0.000 2.358 190 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 190 V C 2.432 178.451 176.094 -0.126 0.000 1.047 190 V CA 2.329 64.522 62.300 -0.178 0.000 1.035 190 V CB -0.662 30.933 31.823 -0.379 0.000 0.658 190 V HN 0.543 nan 8.190 nan 0.000 0.452 191 K N -0.377 119.924 120.400 -0.166 0.000 1.973 191 K HA -0.238 4.082 4.320 -0.000 0.000 0.212 191 K C 2.349 178.986 176.600 0.062 0.000 1.047 191 K CA 1.675 57.862 56.287 -0.167 0.000 0.937 191 K CB -0.331 31.775 32.500 -0.656 0.000 0.721 191 K HN 0.223 nan 8.250 nan 0.000 0.440 192 Q N 0.580 120.389 119.800 0.014 0.000 2.173 192 Q HA -0.186 4.154 4.340 -0.000 0.000 0.208 192 Q C 1.838 177.917 176.000 0.131 0.000 0.989 192 Q CA 2.067 57.958 55.803 0.147 0.000 0.872 192 Q CB -0.386 28.387 28.738 0.059 0.000 0.909 192 Q HN 0.398 nan 8.270 nan 0.000 0.420 193 A N -0.231 122.631 122.820 0.070 0.000 1.873 193 A HA -0.063 4.257 4.320 -0.000 0.000 0.215 193 A C 2.246 179.908 177.584 0.130 0.000 1.186 193 A CA 1.846 53.924 52.037 0.068 0.000 0.616 193 A CB -1.113 17.898 19.000 0.018 0.000 0.823 193 A HN 0.449 nan 8.150 nan 0.000 0.442 194 A N -0.167 122.746 122.820 0.154 0.000 1.940 194 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 194 A C 2.126 179.916 177.584 0.344 0.000 1.176 194 A CA 2.143 54.331 52.037 0.251 0.000 0.631 194 A CB -0.458 18.668 19.000 0.210 0.000 0.814 194 A HN 0.606 nan 8.150 nan 0.000 0.446 195 K N -0.142 120.412 120.400 0.257 0.000 1.984 195 K HA -0.069 4.251 4.320 -0.000 0.000 0.209 195 K C 1.798 178.517 176.600 0.198 0.000 1.046 195 K CA 1.652 58.049 56.287 0.184 0.000 0.934 195 K CB -0.376 32.200 32.500 0.127 0.000 0.717 195 K HN 0.442 nan 8.250 nan 0.000 0.438 196 I N 1.541 122.203 120.570 0.155 0.000 2.399 196 I HA -0.291 3.879 4.170 -0.000 0.000 0.254 196 I C 2.081 178.267 176.117 0.114 0.000 1.146 196 I CA 0.712 62.079 61.300 0.111 0.000 1.412 196 I CB -0.258 37.791 38.000 0.081 0.000 1.076 196 I HN 0.296 nan 8.210 nan 0.000 0.432 197 I N -0.385 120.280 120.570 0.158 0.000 2.333 197 I HA -0.227 3.943 4.170 -0.000 0.000 0.246 197 I C 2.439 178.599 176.117 0.071 0.000 1.106 197 I CA 1.615 62.984 61.300 0.117 0.000 1.411 197 I CB -1.072 37.020 38.000 0.155 0.000 1.082 197 I HN 0.177 nan 8.210 nan 0.000 0.420 198 Y N 0.767 121.130 120.300 0.104 0.000 2.224 198 Y HA -0.160 4.390 4.550 -0.000 0.000 0.289 198 Y C 1.463 177.375 175.900 0.020 0.000 1.146 198 Y CA 0.591 58.745 58.100 0.090 0.000 1.182 198 Y CB -0.354 38.191 38.460 0.141 0.000 0.983 198 Y HN 0.021 nan 8.280 nan 0.000 0.524 202 H N 0.637 119.564 119.070 -0.240 0.000 2.555 202 H HA 0.211 4.767 4.556 -0.000 0.000 0.269 202 H C 1.468 176.646 175.328 -0.249 0.000 0.988 202 H CA 1.692 57.505 56.048 -0.391 0.000 1.178 202 H CB 0.211 29.458 29.762 -0.858 0.000 1.373 202 H HN 0.431 nan 8.280 nan 0.000 0.588 203 E N 0.266 120.323 120.200 -0.237 0.000 2.204 203 E HA -0.085 4.265 4.350 -0.000 0.000 0.194 203 E C 0.448 176.921 176.600 -0.212 0.000 0.989 203 E CA 0.974 57.246 56.400 -0.213 0.000 0.824 203 E CB -0.040 29.602 29.700 -0.096 0.000 0.756 203 E HN 0.572 nan 8.360 nan 0.000 0.477 204 D N -0.735 119.554 120.400 -0.185 0.000 2.519 204 D HA 0.125 4.765 4.640 -0.000 0.000 0.238 204 D C 0.024 176.222 176.300 -0.170 0.000 1.192 204 D CA 0.180 54.099 54.000 -0.135 0.000 0.835 204 D CB -0.196 40.555 40.800 -0.081 0.000 0.975 204 D HN 0.136 nan 8.370 nan 0.000 0.490 205 N N 0.169 118.694 118.700 -0.291 0.000 2.092 205 N HA -0.093 4.647 4.740 -0.000 0.000 0.218 205 N C -0.753 174.464 175.510 -0.488 0.000 1.428 205 N CA -0.234 52.634 53.050 -0.303 0.000 0.961 205 N CB 0.257 38.598 38.487 -0.244 0.000 1.148 205 N HN -0.024 nan 8.380 nan 0.000 0.586 206 K N 1.210 121.316 120.400 -0.491 0.000 2.161 206 K HA -0.033 4.287 4.320 -0.000 0.000 0.260 206 K C -1.001 175.508 176.600 -0.152 0.000 1.158 206 K CA 0.422 56.475 56.287 -0.390 0.000 1.172 206 K CB 0.040 32.413 32.500 -0.211 0.000 0.917 206 K HN 0.054 nan 8.250 nan 0.000 0.410 207 D N 3.556 124.077 120.400 0.200 0.000 2.269 207 D HA 0.479 5.119 4.640 -0.000 0.000 0.244 207 D C -0.594 175.857 176.300 0.251 0.000 0.992 207 D CA -0.802 53.348 54.000 0.249 0.000 0.894 207 D CB 0.975 41.861 40.800 0.143 0.000 1.248 207 D HN 0.471 nan 8.370 nan 0.000 0.468 208 F N -0.474 119.364 119.950 -0.187 0.000 2.740 208 F HA 0.710 5.237 4.527 -0.000 0.000 0.357 208 F C -0.757 174.921 175.800 -0.205 0.000 1.141 208 F CA -0.973 56.881 58.000 -0.244 0.000 1.044 208 F CB 1.559 40.260 39.000 -0.499 0.000 1.430 208 F HN 0.200 nan 8.300 nan 0.000 0.518 209 E N 1.602 121.535 120.200 -0.446 0.000 2.278 209 E HA 0.380 4.730 4.350 -0.000 0.000 0.272 209 E C -2.104 174.273 176.600 -0.372 0.000 0.890 209 E CA -0.982 55.129 56.400 -0.482 0.000 0.770 209 E CB 2.528 32.110 29.700 -0.197 0.000 1.212 209 E HN 0.739 nan 8.360 nan 0.000 0.415 210 L N 3.281 124.252 121.223 -0.419 0.000 2.418 210 L HA 0.444 4.784 4.340 -0.000 0.000 0.265 210 L C -0.738 176.109 176.870 -0.038 0.000 1.143 210 L CA 0.331 55.080 54.840 -0.153 0.000 0.809 210 L CB 1.149 43.156 42.059 -0.087 0.000 1.124 210 L HN 0.685 nan 8.230 nan 0.000 0.456 211 E N 4.519 124.741 120.200 0.037 0.000 2.317 211 E HA 0.408 4.758 4.350 -0.000 0.000 0.270 211 E C -1.611 175.049 176.600 0.099 0.000 0.899 211 E CA -0.318 56.133 56.400 0.085 0.000 0.814 211 E CB 1.056 30.824 29.700 0.113 0.000 1.296 211 E HN 0.617 nan 8.360 nan 0.000 0.404 212 I N 2.116 122.731 120.570 0.075 0.000 2.693 212 I HA 0.503 4.673 4.170 -0.000 0.000 0.303 212 I C -0.137 175.963 176.117 -0.028 0.000 1.025 212 I CA -0.785 60.524 61.300 0.016 0.000 1.086 212 I CB 2.058 40.013 38.000 -0.075 0.000 1.268 212 I HN 0.424 nan 8.210 nan 0.000 0.440 213 S N 4.150 119.813 115.700 -0.062 0.000 2.537 213 S HA 0.738 5.208 4.470 -0.000 0.000 0.270 213 S C -1.800 172.852 174.600 0.086 0.000 1.142 213 S CA -0.726 57.361 58.200 -0.188 0.000 0.870 213 S CB 2.019 64.877 63.200 -0.569 0.000 1.112 213 S HN 0.731 nan 8.310 nan 0.000 0.466 214 W N 0.486 121.651 121.300 -0.224 0.000 3.047 214 W HA 0.817 5.477 4.660 -0.000 0.000 0.341 214 W C -1.608 174.842 176.519 -0.114 0.000 1.225 214 W CA -2.363 54.924 57.345 -0.097 0.000 1.150 214 W CB 0.635 30.044 29.460 -0.086 0.000 1.470 214 W HN 1.063 nan 8.180 nan 0.000 0.578 215 C N 3.078 122.436 119.300 0.096 0.000 2.789 215 C HA 0.689 5.149 4.460 -0.000 0.000 0.324 215 C C -0.802 174.122 174.990 -0.110 0.000 1.042 215 C CA -0.046 58.957 59.018 -0.025 0.000 1.396 215 C CB -0.260 27.588 27.740 0.181 0.000 1.870 215 C HN 0.696 nan 8.230 nan 0.000 0.470 216 S N 4.072 119.582 115.700 -0.317 0.000 2.500 216 S HA 0.525 4.995 4.470 -0.000 0.000 0.301 216 S C 0.556 175.019 174.600 -0.228 0.000 1.092 216 S CA -0.630 57.403 58.200 -0.278 0.000 1.030 216 S CB 1.358 64.301 63.200 -0.429 0.000 1.031 216 S HN 0.822 nan 8.310 nan 0.000 0.483 217 L N 4.867 126.010 121.223 -0.133 0.000 2.046 217 L HA 0.061 4.401 4.340 -0.000 0.000 0.208 217 L C 2.025 178.825 176.870 -0.116 0.000 1.077 217 L CA 2.548 57.331 54.840 -0.095 0.000 0.747 217 L CB -0.782 41.243 42.059 -0.057 0.000 0.896 217 L HN 0.853 nan 8.230 nan 0.000 0.432 218 S N -1.595 114.025 115.700 -0.133 0.000 2.667 218 S HA 0.345 4.815 4.470 -0.000 0.000 0.251 218 S C 1.089 175.583 174.600 -0.177 0.000 1.075 218 S CA -0.040 58.086 58.200 -0.122 0.000 1.130 218 S CB -0.427 62.721 63.200 -0.087 0.000 0.795 218 S HN 0.401 nan 8.310 nan 0.000 0.462 219 G N 0.681 109.438 108.800 -0.071 0.000 3.441 219 G HA2 0.381 4.341 3.960 -0.000 0.000 0.263 219 G HA3 0.381 4.341 3.960 -0.000 0.000 0.263 219 G C -0.004 174.913 174.900 0.029 0.000 1.014 219 G CA -0.366 44.725 45.100 -0.014 0.000 0.833 219 G HN 0.492 nan 8.290 nan 0.000 0.514 220 L N 1.188 122.408 121.223 -0.004 0.000 2.322 220 L HA 0.420 4.760 4.340 -0.000 0.000 0.279 220 L C 0.023 176.924 176.870 0.052 0.000 1.036 220 L CA -1.245 53.626 54.840 0.052 0.000 0.807 220 L CB 1.607 43.687 42.059 0.035 0.000 1.226 220 L HN 0.147 nan 8.230 nan 0.000 0.433 221 H N 4.172 123.253 119.070 0.018 0.000 2.722 221 H HA 0.345 4.901 4.556 -0.000 0.000 0.328 221 H C -1.257 174.090 175.328 0.033 0.000 1.067 221 H CA 0.186 56.242 56.048 0.013 0.000 1.447 221 H CB 0.855 30.597 29.762 -0.033 0.000 1.469 221 H HN 0.581 nan 8.280 nan 0.000 0.544 222 K N 4.179 124.356 120.400 -0.373 0.000 2.532 222 K HA 0.238 4.558 4.320 -0.000 0.000 0.265 222 K C -1.183 175.349 176.600 -0.114 0.000 0.948 222 K CA -0.787 55.453 56.287 -0.078 0.000 0.842 222 K CB 1.848 34.415 32.500 0.111 0.000 1.392 222 K HN 0.234 nan 8.250 nan 0.000 0.436 223 F N 1.194 121.175 119.950 0.051 0.000 2.396 223 F HA 0.165 4.692 4.527 -0.000 0.000 0.343 223 F C 0.439 176.261 175.800 0.037 0.000 1.104 223 F CA -0.584 57.440 58.000 0.041 0.000 1.161 223 F CB 1.047 40.075 39.000 0.047 0.000 1.146 223 F HN 0.039 nan 8.300 nan 0.000 0.522 224 V N 4.924 124.862 119.914 0.040 0.000 2.439 224 V HA 0.209 4.329 4.120 -0.000 0.000 0.271 224 V C -0.001 176.090 176.094 -0.005 0.000 1.040 224 V CA -0.322 61.895 62.300 -0.138 0.000 1.002 224 V CB 0.232 31.785 31.823 -0.450 0.000 1.000 224 V HN 0.709 nan 8.190 nan 0.000 0.477 225 K N 2.711 123.125 120.400 0.022 0.000 2.261 225 K HA 0.820 5.140 4.320 -0.000 0.000 0.242 225 K C 1.061 177.661 176.600 -0.000 0.000 1.083 225 K CA -0.158 56.143 56.287 0.023 0.000 0.880 225 K CB 1.177 33.706 32.500 0.048 0.000 1.353 225 K HN 0.707 nan 8.250 nan 0.000 0.486 226 G N 1.221 110.021 108.800 -0.000 0.000 2.684 226 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.332 226 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.332 226 G C 0.505 175.397 174.900 -0.013 0.000 1.306 226 G CA 1.150 46.247 45.100 -0.004 0.000 1.002 226 G HN 0.718 nan 8.290 nan 0.000 0.545 227 D N -0.072 120.323 120.400 -0.008 0.000 2.103 227 D HA -0.081 4.559 4.640 -0.000 0.000 0.190 227 D C 2.508 178.791 176.300 -0.029 0.000 0.997 227 D CA 1.596 55.589 54.000 -0.012 0.000 0.833 227 D CB -0.530 40.268 40.800 -0.003 0.000 0.961 227 D HN 0.356 nan 8.370 nan 0.000 0.447 228 L N 0.421 121.620 121.223 -0.040 0.000 2.127 228 L HA -0.125 4.215 4.340 -0.000 0.000 0.211 228 L C 1.997 178.799 176.870 -0.113 0.000 1.089 228 L CA 1.239 56.027 54.840 -0.087 0.000 0.757 228 L CB -0.556 41.429 42.059 -0.125 0.000 0.899 228 L HN 0.053 nan 8.230 nan 0.000 0.434 229 L N -0.720 120.450 121.223 -0.088 0.000 2.007 229 L HA -0.175 4.165 4.340 -0.000 0.000 0.205 229 L C 2.547 179.392 176.870 -0.042 0.000 1.073 229 L CA 2.038 56.833 54.840 -0.075 0.000 0.744 229 L CB -1.026 41.004 42.059 -0.049 0.000 0.898 229 L HN 0.388 nan 8.230 nan 0.000 0.435 230 Q N 0.176 119.958 119.800 -0.030 0.000 2.112 230 Q HA -0.299 4.041 4.340 -0.000 0.000 0.206 230 Q C 2.220 178.210 176.000 -0.015 0.000 0.987 230 Q CA 2.299 58.090 55.803 -0.019 0.000 0.858 230 Q CB -0.426 28.302 28.738 -0.017 0.000 0.905 230 Q HN 0.698 nan 8.270 nan 0.000 0.420 231 E N -1.109 119.078 120.200 -0.021 0.000 2.097 231 E HA -0.256 4.094 4.350 -0.000 0.000 0.196 231 E C 1.634 178.240 176.600 0.010 0.000 1.000 231 E CA 1.341 57.733 56.400 -0.013 0.000 0.804 231 E CB -0.268 29.412 29.700 -0.033 0.000 0.740 231 E HN 0.454 nan 8.360 nan 0.000 0.454 232 A N 0.838 123.652 122.820 -0.010 0.000 1.898 232 A HA -0.050 4.270 4.320 -0.000 0.000 0.214 232 A C 2.184 179.807 177.584 0.065 0.000 1.183 232 A CA 0.896 52.954 52.037 0.035 0.000 0.622 232 A CB -0.474 18.513 19.000 -0.022 0.000 0.824 232 A HN 0.341 nan 8.150 nan 0.000 0.444 233 I N 0.202 120.785 120.570 0.022 0.000 2.248 233 I HA -0.284 3.886 4.170 -0.000 0.000 0.248 233 I C 1.819 177.859 176.117 -0.128 0.000 1.107 233 I CA 1.548 62.840 61.300 -0.013 0.000 1.373 233 I CB -0.391 37.621 38.000 0.020 0.000 1.055 233 I HN 0.321 nan 8.210 nan 0.000 0.418 234 D N 0.572 120.942 120.400 -0.050 0.000 2.084 234 D HA -0.212 4.428 4.640 -0.000 0.000 0.196 234 D C 1.944 178.212 176.300 -0.053 0.000 0.985 234 D CA 1.203 55.168 54.000 -0.058 0.000 0.826 234 D CB -0.554 40.240 40.800 -0.010 0.000 0.978 234 D HN 0.264 nan 8.370 nan 0.000 0.456 235 F N 1.750 121.633 119.950 -0.113 0.000 2.236 235 F HA -0.237 4.290 4.527 -0.000 0.000 0.302 235 F C 1.993 177.716 175.800 -0.128 0.000 1.073 235 F CA 1.449 59.391 58.000 -0.097 0.000 1.336 235 F CB -0.001 38.956 39.000 -0.072 0.000 1.040 235 F HN -0.074 nan 8.300 nan 0.000 0.507 236 A N -0.231 122.442 122.820 -0.245 0.000 1.850 236 A HA -0.092 4.228 4.320 -0.000 0.000 0.212 236 A C 2.122 179.395 177.584 -0.518 0.000 1.208 236 A CA 0.945 52.729 52.037 -0.422 0.000 0.609 236 A CB -0.852 17.890 19.000 -0.430 0.000 0.860 236 A HN 0.370 nan 8.150 nan 0.000 0.448 237 Q N -0.044 119.401 119.800 -0.591 0.000 2.217 237 Q HA -0.243 4.097 4.340 -0.000 0.000 0.209 237 Q C 1.985 177.844 176.000 -0.235 0.000 0.988 237 Q CA 2.043 57.605 55.803 -0.401 0.000 0.878 237 Q CB -0.283 28.290 28.738 -0.275 0.000 0.909 237 Q HN 0.785 nan 8.270 nan 0.000 0.424 238 K N 0.684 120.936 120.400 -0.246 0.000 2.031 238 K HA -0.101 4.219 4.320 -0.000 0.000 0.205 238 K C 1.334 177.806 176.600 -0.214 0.000 1.049 238 K CA 1.050 57.220 56.287 -0.195 0.000 0.939 238 K CB 0.135 32.525 32.500 -0.183 0.000 0.717 238 K HN 0.142 nan 8.250 nan 0.000 0.438 239 E N 0.464 120.473 120.200 -0.319 0.000 2.502 239 E HA -0.044 4.306 4.350 -0.000 0.000 0.194 239 E C 1.447 177.948 176.600 -0.166 0.000 1.062 239 E CA 0.103 56.340 56.400 -0.272 0.000 0.867 239 E CB 0.153 29.606 29.700 -0.412 0.000 0.888 239 E HN 0.392 nan 8.360 nan 0.000 0.510 240 I N 0.905 121.391 120.570 -0.140 0.000 3.684 240 I HA -0.004 4.166 4.170 -0.000 0.000 0.304 240 I C -0.221 175.876 176.117 -0.034 0.000 1.278 240 I CA 0.229 61.497 61.300 -0.053 0.000 1.272 240 I CB 0.193 38.195 38.000 0.003 0.000 1.029 240 I HN -0.021 nan 8.210 nan 0.000 0.458 241 N N 0.000 118.665 118.700 -0.058 0.000 1.763 241 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 241 N CA 0.000 53.027 53.050 -0.038 0.000 0.885 241 N CB 0.000 38.467 38.487 -0.034 0.000 1.341 241 N HN 0.000 nan 8.380 nan 0.000 0.667