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 3c75_1_H DATA FIRST_RESID 52 DATA SEQUENCE QTEGQRGAAE AAAALAAGEA DEPVILEAPA PDARRVYIQD PAHFAAITQQ DATA SEQUENCE FVIDGSTGRI LGMTDGGFLP HPVAAEDGSF FAQASTVFER IARGKRTDYV DATA SEQUENCE EVFDPVTFLP IADIELPDAP RFLVGTYQWM NALTPDNKNL LFYQFSPAPA DATA SEQUENCE VGVVDLEGKT FDRMLDVPDc YHIFPASPTV FYMNcRDGSL ARVDFADGET DATA SEQUENCE KVTNTEVFHT EDELLINHPA FSLRSGRLVW PTYTGKIFQA DLTAEGATFR DATA SEQUENCE APIEALTEAE RADDWRPGGW QQTAYHRQSD RIYLLVDQRD EWKHKAASRF DATA SEQUENCE VVVLNAETGE RINKIELGHE IDSINVSQDA EPLLYALSAG TQTLHIYDAA DATA SEQUENCE TGEELRSVDQ LGRGPQIITT HDMDS 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 52 Q HA 0.000 nan 4.340 nan 0.000 0.214 52 Q C 0.000 175.990 176.000 -0.016 0.000 1.003 52 Q CA 0.000 55.795 55.803 -0.013 0.000 1.022 52 Q CB 0.000 28.731 28.738 -0.012 0.000 1.108 53 T N 0.514 115.058 114.554 -0.018 0.000 2.788 53 T HA 0.241 4.601 4.350 0.017 0.000 0.287 53 T C 1.260 175.947 174.700 -0.022 0.000 1.007 53 T CA 0.557 62.645 62.100 -0.021 0.000 1.005 53 T CB 0.837 69.692 68.868 -0.022 0.000 1.012 53 T HN 0.769 nan 8.240 nan 0.000 0.530 54 E N 0.624 120.809 120.200 -0.026 0.000 2.047 54 E HA -0.061 4.300 4.350 0.017 0.000 0.191 54 E C 2.146 178.732 176.600 -0.025 0.000 0.987 54 E CA 1.039 57.423 56.400 -0.027 0.000 0.799 54 E CB -0.458 29.222 29.700 -0.033 0.000 0.752 54 E HN 0.797 nan 8.360 nan 0.000 0.449 55 G N -0.117 108.668 108.800 -0.025 0.000 2.534 55 G HA2 -0.213 3.758 3.960 0.017 0.000 0.217 55 G HA3 -0.213 3.758 3.960 0.017 0.000 0.217 55 G C 1.278 176.167 174.900 -0.019 0.000 1.128 55 G CA 0.228 45.315 45.100 -0.022 0.000 0.784 55 G HN 0.228 nan 8.290 nan 0.000 0.542 56 Q N -0.552 119.237 119.800 -0.018 0.000 2.089 56 Q HA 0.085 4.436 4.340 0.017 0.000 0.195 56 Q C 2.689 178.680 176.000 -0.015 0.000 0.963 56 Q CA 0.240 56.034 55.803 -0.015 0.000 0.834 56 Q CB -0.155 28.574 28.738 -0.015 0.000 0.906 56 Q HN 0.149 nan 8.270 nan 0.000 0.452 57 R N 0.790 121.281 120.500 -0.016 0.000 2.091 57 R HA -0.108 4.242 4.340 0.017 0.000 0.238 57 R C 2.113 178.405 176.300 -0.015 0.000 1.136 57 R CA 1.744 57.835 56.100 -0.015 0.000 0.959 57 R CB -0.898 29.392 30.300 -0.016 0.000 0.856 57 R HN 0.378 nan 8.270 nan 0.000 0.437 58 G N -0.023 108.767 108.800 -0.016 0.000 2.418 58 G HA2 -0.249 3.722 3.960 0.017 0.000 0.217 58 G HA3 -0.249 3.722 3.960 0.017 0.000 0.217 58 G C 1.600 176.491 174.900 -0.014 0.000 1.158 58 G CA 1.097 46.187 45.100 -0.016 0.000 0.771 58 G HN 0.490 nan 8.290 nan 0.000 0.545 59 A N 1.353 124.165 122.820 -0.014 0.000 1.858 59 A HA 0.220 4.551 4.320 0.017 0.000 0.216 59 A C 2.874 180.452 177.584 -0.011 0.000 1.190 59 A CA 2.517 54.547 52.037 -0.012 0.000 0.617 59 A CB -1.046 17.947 19.000 -0.012 0.000 0.827 59 A HN 0.877 nan 8.150 nan 0.000 0.443 60 A N -0.567 122.246 122.820 -0.011 0.000 1.892 60 A HA -0.246 4.084 4.320 0.017 0.000 0.218 60 A C 1.996 179.574 177.584 -0.009 0.000 1.188 60 A CA 1.888 53.919 52.037 -0.009 0.000 0.631 60 A CB -0.680 18.314 19.000 -0.009 0.000 0.822 60 A HN 0.637 nan 8.150 nan 0.000 0.447 61 E N -0.676 119.518 120.200 -0.010 0.000 2.070 61 E HA -0.206 4.155 4.350 0.017 0.000 0.197 61 E C 2.331 178.925 176.600 -0.010 0.000 1.004 61 E CA 1.204 57.598 56.400 -0.010 0.000 0.805 61 E CB -0.242 29.451 29.700 -0.012 0.000 0.744 61 E HN 0.619 nan 8.360 nan 0.000 0.451 62 A N 1.040 123.854 122.820 -0.010 0.000 1.897 62 A HA -0.010 4.320 4.320 0.017 0.000 0.215 62 A C 2.349 179.928 177.584 -0.008 0.000 1.181 62 A CA 1.445 53.477 52.037 -0.010 0.000 0.620 62 A CB -0.473 18.520 19.000 -0.010 0.000 0.821 62 A HN 0.310 nan 8.150 nan 0.000 0.443 63 A N 0.065 122.880 122.820 -0.008 0.000 1.940 63 A HA 0.082 4.412 4.320 0.017 0.000 0.219 63 A C 2.468 180.048 177.584 -0.007 0.000 1.176 63 A CA 2.265 54.298 52.037 -0.007 0.000 0.631 63 A CB -0.938 18.058 19.000 -0.007 0.000 0.814 63 A HN 1.004 nan 8.150 nan 0.000 0.446 64 A N -0.241 122.575 122.820 -0.007 0.000 1.855 64 A HA 0.222 4.552 4.320 0.017 0.000 0.215 64 A C 2.537 180.118 177.584 -0.006 0.000 1.191 64 A CA 1.967 54.001 52.037 -0.006 0.000 0.613 64 A CB -1.164 17.832 19.000 -0.006 0.000 0.829 64 A HN 1.154 nan 8.150 nan 0.000 0.442 65 A N -0.448 122.368 122.820 -0.007 0.000 1.986 65 A HA -0.141 4.189 4.320 0.017 0.000 0.220 65 A C 2.190 179.771 177.584 -0.006 0.000 1.171 65 A CA 1.646 53.679 52.037 -0.006 0.000 0.640 65 A CB -0.568 18.428 19.000 -0.007 0.000 0.811 65 A HN 0.514 nan 8.150 nan 0.000 0.451 66 L N -1.185 120.035 121.223 -0.006 0.000 2.072 66 L HA -0.119 4.232 4.340 0.017 0.000 0.205 66 L C 2.957 179.824 176.870 -0.005 0.000 1.079 66 L CA 1.327 56.164 54.840 -0.006 0.000 0.752 66 L CB -0.598 41.458 42.059 -0.006 0.000 0.906 66 L HN 0.460 nan 8.230 nan 0.000 0.436 67 A N 0.088 122.905 122.820 -0.005 0.000 1.902 67 A HA -0.031 4.299 4.320 0.017 0.000 0.217 67 A C 1.599 179.181 177.584 -0.004 0.000 1.181 67 A CA 1.335 53.369 52.037 -0.004 0.000 0.623 67 A CB -0.607 18.391 19.000 -0.004 0.000 0.818 67 A HN 0.476 nan 8.150 nan 0.000 0.443 68 A N -1.462 121.355 122.820 -0.004 0.000 2.372 68 A HA 0.516 4.846 4.320 0.017 0.000 0.271 68 A C 1.750 179.332 177.584 -0.004 0.000 1.470 68 A CA 0.358 52.392 52.037 -0.004 0.000 0.827 68 A CB -0.817 18.181 19.000 -0.004 0.000 1.405 68 A HN 0.646 nan 8.150 nan 0.000 0.536 69 G N -1.437 107.361 108.800 -0.004 0.000 2.496 69 G HA2 0.075 4.045 3.960 0.017 0.000 0.214 69 G HA3 0.075 4.045 3.960 0.017 0.000 0.214 69 G C 0.121 175.019 174.900 -0.004 0.000 1.234 69 G CA 0.511 45.609 45.100 -0.004 0.000 0.807 69 G HN 0.848 nan 8.290 nan 0.000 0.543 70 E N 1.024 121.221 120.200 -0.004 0.000 1.173 70 E HA -0.098 4.263 4.350 0.017 0.000 0.264 70 E C 0.653 177.249 176.600 -0.005 0.000 1.053 70 E CA -0.303 56.094 56.400 -0.005 0.000 0.899 70 E CB -0.782 28.915 29.700 -0.005 0.000 0.855 70 E HN 0.537 nan 8.360 nan 0.000 0.297 71 A N 3.261 126.078 122.820 -0.005 0.000 2.327 71 A HA 0.139 4.469 4.320 0.017 0.000 0.255 71 A C 0.214 177.794 177.584 -0.006 0.000 1.099 71 A CA -0.348 51.686 52.037 -0.005 0.000 0.801 71 A CB 0.537 19.535 19.000 -0.005 0.000 1.062 71 A HN 0.385 nan 8.150 nan 0.000 0.496 72 D N 1.270 121.666 120.400 -0.007 0.000 2.359 72 D HA 0.296 4.946 4.640 0.017 0.000 0.230 72 D C -0.597 175.699 176.300 -0.007 0.000 1.118 72 D CA 0.097 54.092 54.000 -0.008 0.000 0.844 72 D CB 1.101 41.897 40.800 -0.008 0.000 1.059 72 D HN 0.379 nan 8.370 nan 0.000 0.493 73 E N 2.406 122.602 120.200 -0.008 0.000 2.884 73 E HA 0.231 4.592 4.350 0.017 0.000 0.221 73 E C -2.176 174.418 176.600 -0.009 0.000 1.137 73 E CA -1.646 54.749 56.400 -0.008 0.000 1.160 73 E CB 0.566 30.262 29.700 -0.007 0.000 1.385 73 E HN 0.174 nan 8.360 nan 0.000 0.442 74 P HA -0.120 nan 4.420 nan 0.000 0.260 74 P C -0.525 176.768 177.300 -0.012 0.000 1.147 74 P CA 0.509 63.602 63.100 -0.011 0.000 0.758 74 P CB 0.498 32.192 31.700 -0.010 0.000 0.744 75 V N 4.023 123.928 119.914 -0.015 0.000 3.181 75 V HA 0.379 4.509 4.120 0.017 0.000 0.308 75 V C 0.057 176.138 176.094 -0.021 0.000 1.214 75 V CA -0.878 61.413 62.300 -0.016 0.000 1.053 75 V CB 2.325 34.139 31.823 -0.015 0.000 1.069 75 V HN 0.298 nan 8.190 nan 0.000 0.441 76 I N 2.725 123.281 120.570 -0.022 0.000 2.371 76 I HA 0.292 4.472 4.170 0.017 0.000 0.290 76 I C 0.015 176.106 176.117 -0.044 0.000 1.028 76 I CA -0.003 61.279 61.300 -0.031 0.000 1.345 76 I CB 0.773 38.760 38.000 -0.022 0.000 1.407 76 I HN 0.348 nan 8.210 nan 0.000 0.501 77 L N 6.199 127.383 121.223 -0.065 0.000 2.479 77 L HA 0.353 4.704 4.340 0.017 0.000 0.248 77 L C 0.338 177.142 176.870 -0.110 0.000 1.205 77 L CA -0.328 54.463 54.840 -0.082 0.000 0.817 77 L CB 0.402 42.402 42.059 -0.099 0.000 1.162 77 L HN 0.586 nan 8.230 nan 0.000 0.486 78 E N -0.187 119.946 120.200 -0.111 0.000 2.317 78 E HA 0.527 4.888 4.350 0.017 0.000 0.270 78 E C -1.166 175.342 176.600 -0.152 0.000 0.885 78 E CA -0.889 55.438 56.400 -0.122 0.000 0.760 78 E CB 2.263 31.936 29.700 -0.045 0.000 1.227 78 E HN 0.609 nan 8.360 nan 0.000 0.434 79 A N 3.297 125.991 122.820 -0.210 0.000 2.340 79 A HA 0.486 4.816 4.320 0.017 0.000 0.268 79 A C -2.053 175.522 177.584 -0.014 0.000 1.100 79 A CA -1.146 50.800 52.037 -0.153 0.000 0.803 79 A CB -0.183 18.702 19.000 -0.191 0.000 1.043 79 A HN 0.335 nan 8.150 nan 0.000 0.488 80 P HA 0.162 nan 4.420 nan 0.000 0.272 80 P C 0.076 177.409 177.300 0.055 0.000 1.243 80 P CA 0.191 63.302 63.100 0.019 0.000 0.803 80 P CB 0.313 32.019 31.700 0.009 0.000 0.974 81 A N 1.430 124.279 122.820 0.049 0.000 2.425 81 A HA 0.377 4.707 4.320 0.017 0.000 0.242 81 A C -1.976 175.644 177.584 0.060 0.000 1.077 81 A CA -0.998 51.076 52.037 0.061 0.000 0.781 81 A CB -1.609 17.416 19.000 0.042 0.000 1.020 81 A HN 0.404 nan 8.150 nan 0.000 0.494 82 P HA 0.284 nan 4.420 nan 0.000 0.266 82 P C -0.926 176.382 177.300 0.013 0.000 1.195 82 P CA 0.288 63.408 63.100 0.033 0.000 0.768 82 P CB 0.579 32.226 31.700 -0.088 0.000 0.838 83 D N -0.029 120.400 120.400 0.050 0.000 2.626 83 D HA 0.475 5.125 4.640 0.017 0.000 0.278 83 D C 0.150 176.509 176.300 0.099 0.000 1.211 83 D CA -1.010 53.021 54.000 0.052 0.000 0.903 83 D CB 0.301 41.128 40.800 0.046 0.000 1.408 83 D HN 0.117 nan 8.370 nan 0.000 0.454 84 A N -0.425 122.449 122.820 0.091 0.000 2.248 84 A HA -0.031 4.299 4.320 0.017 0.000 0.210 84 A C 1.447 179.109 177.584 0.130 0.000 1.174 84 A CA 0.644 52.750 52.037 0.115 0.000 0.750 84 A CB -0.530 18.520 19.000 0.083 0.000 0.780 84 A HN 0.360 nan 8.150 nan 0.000 0.478 85 R N -0.618 119.952 120.500 0.116 0.000 2.397 85 R HA 0.131 4.481 4.340 0.017 0.000 0.241 85 R C 0.604 176.974 176.300 0.117 0.000 0.914 85 R CA -0.080 56.099 56.100 0.132 0.000 1.071 85 R CB -0.241 30.115 30.300 0.092 0.000 1.116 85 R HN 0.602 nan 8.270 nan 0.000 0.524 86 R N 1.015 121.566 120.500 0.084 0.000 2.490 86 R HA 0.291 4.641 4.340 0.017 0.000 0.280 86 R C -0.788 175.457 176.300 -0.092 0.000 1.077 86 R CA -0.011 56.073 56.100 -0.027 0.000 1.065 86 R CB 1.076 31.368 30.300 -0.013 0.000 1.003 86 R HN -0.121 nan 8.270 nan 0.000 0.470 87 V N 5.182 124.915 119.914 -0.301 0.000 2.876 87 V HA 0.498 4.628 4.120 0.017 0.000 0.312 87 V C -1.877 173.955 176.094 -0.436 0.000 1.085 87 V CA -0.718 61.368 62.300 -0.358 0.000 0.945 87 V CB 1.917 33.278 31.823 -0.769 0.000 1.017 87 V HN 0.779 nan 8.190 nan 0.000 0.428 88 Y N 5.847 125.969 120.300 -0.295 0.000 2.352 88 Y HA 0.674 5.232 4.550 0.014 0.000 0.339 88 Y C 0.143 175.927 175.900 -0.194 0.000 0.992 88 Y CA -1.257 56.684 58.100 -0.265 0.000 1.100 88 Y CB 1.863 40.125 38.460 -0.330 0.000 1.192 88 Y HN 0.376 nan 8.280 nan 0.000 0.458 89 I N 3.708 124.294 120.570 0.027 0.000 2.460 89 I HA 0.192 4.373 4.170 0.017 0.000 0.277 89 I C -0.188 175.981 176.117 0.087 0.000 1.057 89 I CA -0.906 60.419 61.300 0.043 0.000 1.179 89 I CB 0.779 38.809 38.000 0.050 0.000 1.329 89 I HN 0.622 nan 8.210 nan 0.000 0.478 90 Q N 4.470 124.265 119.800 -0.008 0.000 2.394 90 Q HA 0.216 4.567 4.340 0.017 0.000 0.248 90 Q C -0.841 175.124 176.000 -0.058 0.000 0.992 90 Q CA 0.453 56.221 55.803 -0.059 0.000 0.888 90 Q CB 1.035 29.702 28.738 -0.117 0.000 1.257 90 Q HN 0.527 nan 8.270 nan 0.000 0.462 91 D N 3.468 123.818 120.400 -0.083 0.000 2.358 91 D HA 0.372 5.023 4.640 0.017 0.000 0.253 91 D C -2.303 173.890 176.300 -0.178 0.000 1.288 91 D CA -1.968 51.967 54.000 -0.109 0.000 0.950 91 D CB 1.479 42.291 40.800 0.020 0.000 1.197 91 D HN 0.366 nan 8.370 nan 0.000 0.550 92 P HA 0.019 nan 4.420 nan 0.000 0.221 92 P C 0.355 177.476 177.300 -0.298 0.000 1.145 92 P CA 1.439 64.361 63.100 -0.297 0.000 0.795 92 P CB 0.104 31.551 31.700 -0.422 0.000 0.775 93 A N -1.059 121.532 122.820 -0.382 0.000 2.822 93 A HA -0.245 4.086 4.320 0.017 0.000 0.287 93 A C 0.053 177.440 177.584 -0.328 0.000 1.479 93 A CA 0.951 52.779 52.037 -0.348 0.000 0.779 93 A CB -2.850 16.073 19.000 -0.128 0.000 1.022 93 A HN 0.489 nan 8.150 nan 0.000 0.532 94 H N -2.932 115.935 119.070 -0.338 0.000 2.677 94 H HA -0.225 4.339 4.556 0.013 0.000 0.321 94 H C 0.495 175.666 175.328 -0.263 0.000 1.171 94 H CA 1.568 57.344 56.048 -0.452 0.000 1.139 94 H CB -2.333 27.297 29.762 -0.221 0.000 1.515 94 H HN 1.620 nan 8.280 nan 0.000 0.423 95 F N -3.944 116.037 119.950 0.053 0.000 3.043 95 F HA -0.206 4.327 4.527 0.010 0.000 0.290 95 F C 1.309 177.257 175.800 0.247 0.000 0.844 95 F CA 0.272 58.373 58.000 0.167 0.000 1.184 95 F CB -1.913 37.197 39.000 0.183 0.000 1.246 95 F HN 0.611 nan 8.300 nan 0.000 0.536 96 A N 0.221 123.200 122.820 0.266 0.000 2.386 96 A HA 0.718 5.048 4.320 0.017 0.000 0.248 96 A C 1.393 179.133 177.584 0.260 0.000 1.082 96 A CA 0.153 52.302 52.037 0.188 0.000 0.789 96 A CB 0.589 19.646 19.000 0.095 0.000 1.025 96 A HN 0.957 nan 8.150 nan 0.000 0.490 97 A N 1.245 124.131 122.820 0.110 0.000 2.066 97 A HA 0.286 4.616 4.320 0.017 0.000 0.218 97 A C 0.846 178.545 177.584 0.190 0.000 1.157 97 A CA 1.465 53.542 52.037 0.066 0.000 0.670 97 A CB -0.785 18.143 19.000 -0.118 0.000 0.804 97 A HN 1.147 nan 8.150 nan 0.000 0.453 98 I N -4.207 116.448 120.570 0.141 0.000 3.042 98 I HA 0.792 4.972 4.170 0.017 0.000 0.310 98 I C -0.384 175.781 176.117 0.079 0.000 1.117 98 I CA -0.553 60.820 61.300 0.122 0.000 1.003 98 I CB 2.510 40.559 38.000 0.082 0.000 1.228 98 I HN 0.041 nan 8.210 nan 0.000 0.443 99 T N 0.094 114.674 114.554 0.043 0.000 2.762 99 T HA 0.621 4.982 4.350 0.017 0.000 0.301 99 T C -1.017 173.641 174.700 -0.069 0.000 1.299 99 T CA -0.896 61.195 62.100 -0.015 0.000 1.005 99 T CB 1.955 70.806 68.868 -0.029 0.000 1.377 99 T HN 0.813 nan 8.240 nan 0.000 0.504 100 Q N -0.151 119.564 119.800 -0.142 0.000 2.451 100 Q HA 0.637 4.988 4.340 0.017 0.000 0.281 100 Q C -1.426 174.348 176.000 -0.376 0.000 1.099 100 Q CA -0.949 54.675 55.803 -0.298 0.000 0.806 100 Q CB 2.875 31.333 28.738 -0.466 0.000 1.419 100 Q HN 0.785 nan 8.270 nan 0.000 0.427 101 Q N 1.250 120.763 119.800 -0.478 0.000 2.323 101 Q HA 0.541 4.892 4.340 0.017 0.000 0.271 101 Q C -1.797 173.906 176.000 -0.495 0.000 1.048 101 Q CA -0.487 55.110 55.803 -0.343 0.000 0.792 101 Q CB 1.170 29.820 28.738 -0.146 0.000 1.280 101 Q HN 0.495 nan 8.270 nan 0.000 0.441 102 F N 2.034 121.923 119.950 -0.102 0.000 2.443 102 F HA 0.508 5.044 4.527 0.014 0.000 0.335 102 F C -0.338 175.333 175.800 -0.215 0.000 1.104 102 F CA -0.961 56.964 58.000 -0.124 0.000 1.013 102 F CB 1.774 40.699 39.000 -0.125 0.000 1.136 102 F HN 0.231 nan 8.300 nan 0.000 0.470 103 V N 5.167 125.031 119.914 -0.084 0.000 2.350 103 V HA 0.419 4.549 4.120 0.017 0.000 0.276 103 V C 0.009 175.976 176.094 -0.211 0.000 1.028 103 V CA -0.548 61.532 62.300 -0.366 0.000 0.860 103 V CB 0.953 32.540 31.823 -0.393 0.000 0.990 103 V HN 0.571 nan 8.190 nan 0.000 0.453 104 I N 3.321 123.719 120.570 -0.287 0.000 2.509 104 I HA 0.372 4.552 4.170 0.017 0.000 0.293 104 I C -0.448 175.567 176.117 -0.170 0.000 1.020 104 I CA -0.655 60.531 61.300 -0.190 0.000 1.088 104 I CB 2.236 40.118 38.000 -0.197 0.000 1.267 104 I HN 0.523 nan 8.210 nan 0.000 0.430 105 D N 4.195 124.536 120.400 -0.098 0.000 2.336 105 D HA 0.182 4.832 4.640 0.017 0.000 0.249 105 D C 1.234 177.520 176.300 -0.025 0.000 1.213 105 D CA 0.022 53.990 54.000 -0.053 0.000 0.870 105 D CB 1.550 42.333 40.800 -0.028 0.000 1.076 105 D HN 0.671 nan 8.370 nan 0.000 0.483 106 G N 2.354 111.165 108.800 0.020 0.000 2.432 106 G HA2 -0.231 3.739 3.960 0.017 0.000 0.219 106 G HA3 -0.231 3.739 3.960 0.017 0.000 0.219 106 G C 1.483 176.443 174.900 0.100 0.000 1.135 106 G CA 0.434 45.607 45.100 0.123 0.000 0.767 106 G HN 0.518 nan 8.290 nan 0.000 0.550 107 S N -0.072 115.666 115.700 0.062 0.000 2.447 107 S HA -0.075 4.405 4.470 0.017 0.000 0.233 107 S C 2.327 176.938 174.600 0.018 0.000 1.006 107 S CA 1.786 60.010 58.200 0.039 0.000 0.957 107 S CB -0.093 63.124 63.200 0.029 0.000 0.773 107 S HN 0.720 nan 8.310 nan 0.000 0.507 108 T N -3.752 110.806 114.554 0.007 0.000 2.986 108 T HA 0.476 4.837 4.350 0.017 0.000 0.264 108 T C 1.343 176.029 174.700 -0.024 0.000 0.964 108 T CA 0.607 62.701 62.100 -0.009 0.000 0.895 108 T CB 0.487 69.346 68.868 -0.014 0.000 1.163 108 T HN 0.472 nan 8.240 nan 0.000 0.517 109 G N 2.065 110.849 108.800 -0.027 0.000 2.143 109 G HA2 -0.289 3.681 3.960 0.017 0.000 0.248 109 G HA3 -0.289 3.681 3.960 0.017 0.000 0.248 109 G C 0.022 174.881 174.900 -0.069 0.000 0.991 109 G CA 0.164 45.231 45.100 -0.054 0.000 0.689 109 G HN 0.853 nan 8.290 nan 0.000 0.522 110 R N 0.195 120.661 120.500 -0.056 0.000 2.297 110 R HA 0.615 4.965 4.340 0.017 0.000 0.308 110 R C 0.718 176.983 176.300 -0.058 0.000 1.029 110 R CA -0.874 55.193 56.100 -0.055 0.000 0.929 110 R CB 0.281 30.556 30.300 -0.042 0.000 1.046 110 R HN 0.237 nan 8.270 nan 0.000 0.461 111 I N 6.774 127.312 120.570 -0.052 0.000 2.533 111 I HA -0.056 4.124 4.170 0.017 0.000 0.284 111 I C 1.072 177.173 176.117 -0.027 0.000 1.109 111 I CA 0.034 61.315 61.300 -0.031 0.000 1.412 111 I CB 0.938 38.940 38.000 0.003 0.000 1.396 111 I HN 0.696 nan 8.210 nan 0.000 0.543 112 L N 5.805 127.015 121.223 -0.021 0.000 2.249 112 L HA 0.354 4.704 4.340 0.017 0.000 0.207 112 L C 1.116 177.938 176.870 -0.079 0.000 1.090 112 L CA 0.225 55.040 54.840 -0.041 0.000 0.802 112 L CB -0.431 41.627 42.059 -0.000 0.000 0.947 112 L HN 0.831 nan 8.230 nan 0.000 0.453 113 G N -1.006 107.833 108.800 0.065 0.000 2.340 113 G HA2 0.535 4.506 3.960 0.017 0.000 0.299 113 G HA3 0.535 4.506 3.960 0.017 0.000 0.299 113 G C -1.502 173.550 174.900 0.253 0.000 1.291 113 G CA -0.664 44.507 45.100 0.118 0.000 0.841 113 G HN -0.162 nan 8.290 nan 0.000 0.500 114 M N -0.686 119.054 119.600 0.232 0.000 2.716 114 M HA 0.711 5.202 4.480 0.017 0.000 0.278 114 M C -1.007 175.286 176.300 -0.011 0.000 1.281 114 M CA -0.756 54.552 55.300 0.013 0.000 0.814 114 M CB 2.565 35.088 32.600 -0.129 0.000 1.719 114 M HN 0.533 nan 8.290 nan 0.000 0.457 115 T N 0.242 114.690 114.554 -0.177 0.000 2.952 115 T HA 0.343 4.703 4.350 0.017 0.000 0.305 115 T C -1.896 172.715 174.700 -0.148 0.000 1.064 115 T CA -0.592 61.383 62.100 -0.209 0.000 1.008 115 T CB 1.523 70.183 68.868 -0.347 0.000 1.078 115 T HN 0.494 nan 8.240 nan 0.000 0.459 116 D N 1.478 121.847 120.400 -0.052 0.000 2.177 116 D HA 0.671 5.321 4.640 0.017 0.000 0.247 116 D C 0.171 176.522 176.300 0.084 0.000 1.063 116 D CA 0.265 54.263 54.000 -0.002 0.000 0.867 116 D CB 1.797 42.614 40.800 0.028 0.000 1.168 116 D HN 0.714 nan 8.370 nan 0.000 0.445 117 G N -0.154 108.687 108.800 0.069 0.000 2.680 117 G HA2 0.590 4.560 3.960 0.017 0.000 0.290 117 G HA3 0.590 4.560 3.960 0.017 0.000 0.290 117 G C 0.163 175.134 174.900 0.120 0.000 1.355 117 G CA -0.476 44.691 45.100 0.111 0.000 0.903 117 G HN 0.444 nan 8.290 nan 0.000 0.474 118 G N -0.729 108.161 108.800 0.150 0.000 3.372 118 G HA2 0.402 4.372 3.960 0.017 0.000 0.178 118 G HA3 0.402 4.372 3.960 0.017 0.000 0.178 118 G C -0.636 174.417 174.900 0.255 0.000 1.817 118 G CA -0.392 44.835 45.100 0.211 0.000 0.996 118 G HN 0.460 nan 8.290 nan 0.000 0.559 119 F N 1.705 121.726 119.950 0.118 0.000 2.413 119 F HA 0.472 5.004 4.527 0.008 0.000 0.359 119 F C 0.841 176.677 175.800 0.061 0.000 1.122 119 F CA -1.516 56.557 58.000 0.122 0.000 1.160 119 F CB -0.301 38.849 39.000 0.251 0.000 1.146 119 F HN 0.221 nan 8.300 nan 0.000 0.514 120 L N 6.254 127.302 121.223 -0.292 0.000 3.854 120 L HA -0.219 4.131 4.340 0.017 0.000 0.460 120 L C -2.069 174.670 176.870 -0.218 0.000 1.228 120 L CA -0.385 54.239 54.840 -0.360 0.000 0.760 120 L CB -1.541 40.146 42.059 -0.620 0.000 1.597 120 L HN 0.425 nan 8.230 nan 0.000 0.852 121 P HA 0.044 nan 4.420 nan 0.000 0.272 121 P C -0.664 176.578 177.300 -0.095 0.000 1.240 121 P CA 0.095 63.131 63.100 -0.106 0.000 0.791 121 P CB 0.760 32.415 31.700 -0.076 0.000 0.978 122 H N 1.403 120.392 119.070 -0.136 0.000 2.539 122 H HA 0.450 5.017 4.556 0.018 0.000 0.332 122 H C -2.286 172.986 175.328 -0.094 0.000 1.031 122 H CA -2.007 53.970 56.048 -0.119 0.000 1.206 122 H CB 1.413 31.108 29.762 -0.112 0.000 1.446 122 H HN 0.260 nan 8.280 nan 0.000 0.496 123 P HA 0.267 nan 4.420 nan 0.000 0.287 123 P C -1.282 175.953 177.300 -0.108 0.000 1.270 123 P CA -0.631 62.388 63.100 -0.135 0.000 0.844 123 P CB 2.408 33.994 31.700 -0.190 0.000 1.068 124 V N -2.603 117.279 119.914 -0.053 0.000 3.147 124 V HA 0.948 5.078 4.120 0.017 0.000 0.306 124 V C -1.238 174.785 176.094 -0.118 0.000 1.209 124 V CA -1.415 60.841 62.300 -0.073 0.000 1.023 124 V CB 1.545 33.404 31.823 0.060 0.000 1.059 124 V HN 0.747 nan 8.190 nan 0.000 0.435 125 A N 1.710 124.415 122.820 -0.192 0.000 2.446 125 A HA 0.920 5.250 4.320 0.017 0.000 0.282 125 A C 0.094 177.580 177.584 -0.163 0.000 1.102 125 A CA -0.157 51.718 52.037 -0.270 0.000 0.737 125 A CB 1.023 19.577 19.000 -0.744 0.000 1.212 125 A HN 2.483 nan 8.150 nan 0.000 0.434 126 A N 2.386 125.032 122.820 -0.289 0.000 2.563 126 A HA 0.285 4.615 4.320 0.017 0.000 0.256 126 A C 1.104 178.713 177.584 0.042 0.000 1.056 126 A CA 0.213 52.084 52.037 -0.277 0.000 0.775 126 A CB 0.025 18.532 19.000 -0.821 0.000 0.973 126 A HN 0.801 nan 8.150 nan 0.000 0.516 127 E N 2.173 122.425 120.200 0.087 0.000 2.187 127 E HA -0.231 4.129 4.350 0.017 0.000 0.199 127 E C 1.172 177.852 176.600 0.133 0.000 1.004 127 E CA 1.774 58.264 56.400 0.150 0.000 0.813 127 E CB -0.163 29.602 29.700 0.109 0.000 0.736 127 E HN 0.958 nan 8.360 nan 0.000 0.468 128 D N -0.939 119.486 120.400 0.042 0.000 2.349 128 D HA 0.038 4.689 4.640 0.017 0.000 0.224 128 D C 1.241 177.471 176.300 -0.117 0.000 1.029 128 D CA 0.790 54.783 54.000 -0.011 0.000 0.879 128 D CB -0.184 40.616 40.800 0.001 0.000 0.906 128 D HN 0.178 nan 8.370 nan 0.000 0.528 129 G N 0.438 109.087 108.800 -0.252 0.000 2.148 129 G HA2 -0.356 3.615 3.960 0.017 0.000 0.254 129 G HA3 -0.356 3.615 3.960 0.017 0.000 0.254 129 G C 1.078 175.840 174.900 -0.231 0.000 0.981 129 G CA 0.792 45.500 45.100 -0.654 0.000 0.670 129 G HN 0.586 nan 8.290 nan 0.000 0.528 130 S N -0.817 114.812 115.700 -0.118 0.000 2.507 130 S HA 0.459 4.939 4.470 0.017 0.000 0.235 130 S C 0.662 175.414 174.600 0.253 0.000 0.988 130 S CA 1.276 59.518 58.200 0.071 0.000 0.944 130 S CB -0.387 62.902 63.200 0.147 0.000 0.762 130 S HN 2.057 nan 8.310 nan 0.000 0.526 131 F N -1.220 118.844 119.950 0.190 0.000 3.174 131 F HA 0.602 5.138 4.527 0.015 0.000 0.333 131 F C -1.913 174.120 175.800 0.388 0.000 1.090 131 F CA -2.635 55.507 58.000 0.237 0.000 0.853 131 F CB 0.144 39.197 39.000 0.089 0.000 1.463 131 F HN 0.024 nan 8.300 nan 0.000 0.451 132 F N 0.020 120.293 119.950 0.538 0.000 2.601 132 F HA 1.040 5.575 4.527 0.013 0.000 0.309 132 F C -0.674 175.396 175.800 0.449 0.000 1.089 132 F CA -0.760 57.412 58.000 0.287 0.000 0.940 132 F CB 1.393 40.335 39.000 -0.097 0.000 1.273 132 F HN 1.103 nan 8.300 nan 0.000 0.450 133 A N 2.183 125.222 122.820 0.366 0.000 2.548 133 A HA 0.953 5.283 4.320 0.017 0.000 0.282 133 A C -1.405 176.278 177.584 0.165 0.000 1.288 133 A CA -0.443 51.664 52.037 0.117 0.000 0.748 133 A CB 1.936 20.957 19.000 0.036 0.000 1.339 133 A HN 1.183 nan 8.150 nan 0.000 0.475 134 Q N -1.776 118.038 119.800 0.024 0.000 2.647 134 Q HA 0.645 4.995 4.340 0.017 0.000 0.283 134 Q C -1.388 174.552 176.000 -0.100 0.000 0.943 134 Q CA -0.585 55.237 55.803 0.032 0.000 0.813 134 Q CB 1.493 30.306 28.738 0.126 0.000 1.477 134 Q HN 1.742 nan 8.270 nan 0.000 0.393 135 A N 1.313 124.058 122.820 -0.125 0.000 2.273 135 A HA 0.750 5.081 4.320 0.017 0.000 0.315 135 A C -0.757 176.611 177.584 -0.361 0.000 1.256 135 A CA -0.181 51.684 52.037 -0.288 0.000 0.851 135 A CB 1.640 20.485 19.000 -0.259 0.000 1.172 135 A HN 0.648 nan 8.150 nan 0.000 0.508 136 S N 1.198 116.485 115.700 -0.689 0.000 2.671 136 S HA 0.876 5.357 4.470 0.017 0.000 0.299 136 S C -0.487 173.698 174.600 -0.692 0.000 1.116 136 S CA -0.309 57.501 58.200 -0.651 0.000 0.912 136 S CB 1.750 64.603 63.200 -0.579 0.000 1.130 136 S HN 0.742 nan 8.310 nan 0.000 0.501 137 T N 1.777 116.209 114.554 -0.202 0.000 2.879 137 T HA 0.620 4.981 4.350 0.017 0.000 0.290 137 T C -0.619 174.177 174.700 0.160 0.000 0.993 137 T CA -0.525 61.566 62.100 -0.016 0.000 0.975 137 T CB 1.142 70.061 68.868 0.085 0.000 0.981 137 T HN 0.920 nan 8.240 nan 0.000 0.439 138 V N 0.298 120.235 119.914 0.039 0.000 3.113 138 V HA 0.955 5.086 4.120 0.017 0.000 0.316 138 V C -1.446 174.428 176.094 -0.366 0.000 1.125 138 V CA -1.104 61.227 62.300 0.053 0.000 1.026 138 V CB 1.693 33.576 31.823 0.101 0.000 1.080 138 V HN 0.701 nan 8.190 nan 0.000 0.444 139 F N -0.747 119.219 119.950 0.026 0.000 2.620 139 F HA 0.629 5.163 4.527 0.012 0.000 0.320 139 F C 1.205 176.998 175.800 -0.013 0.000 1.069 139 F CA -0.665 57.333 58.000 -0.004 0.000 0.953 139 F CB 2.015 40.993 39.000 -0.036 0.000 1.322 139 F HN 0.699 nan 8.300 nan 0.000 0.479 140 E N 0.272 120.562 120.200 0.150 0.000 2.077 140 E HA -0.030 4.331 4.350 0.017 0.000 0.193 140 E C 0.333 176.975 176.600 0.070 0.000 0.989 140 E CA 1.362 57.805 56.400 0.072 0.000 0.800 140 E CB 0.277 30.006 29.700 0.050 0.000 0.746 140 E HN 0.190 nan 8.360 nan 0.000 0.452 141 R N 0.187 120.739 120.500 0.088 0.000 2.494 141 R HA 0.233 4.584 4.340 0.017 0.000 0.284 141 R C 0.238 176.557 176.300 0.032 0.000 1.525 141 R CA -0.259 55.867 56.100 0.044 0.000 1.460 141 R CB -0.073 30.240 30.300 0.022 0.000 1.134 141 R HN 0.185 nan 8.270 nan 0.000 0.592 142 I N 0.922 121.519 120.570 0.044 0.000 4.843 142 I HA -0.521 3.659 4.170 0.017 0.000 0.041 142 I C 1.368 177.458 176.117 -0.045 0.000 0.633 142 I CA 2.740 64.049 61.300 0.014 0.000 0.436 142 I CB -1.028 36.956 38.000 -0.027 0.000 0.459 142 I HN 0.553 nan 8.210 nan 0.000 0.152 143 A N 0.946 123.659 122.820 -0.179 0.000 2.431 143 A HA 0.426 4.757 4.320 0.017 0.000 0.239 143 A C 0.728 177.972 177.584 -0.567 0.000 1.230 143 A CA 0.550 52.296 52.037 -0.485 0.000 0.928 143 A CB -0.056 18.685 19.000 -0.432 0.000 1.006 143 A HN 0.575 nan 8.150 nan 0.000 0.520 144 R N -1.839 118.537 120.500 -0.206 0.000 2.837 144 R HA 0.692 5.042 4.340 0.017 0.000 0.271 144 R C 0.251 176.616 176.300 0.109 0.000 0.993 144 R CA -0.076 55.975 56.100 -0.081 0.000 0.931 144 R CB 0.959 31.211 30.300 -0.079 0.000 1.206 144 R HN 1.089 nan 8.270 nan 0.000 0.474 145 G N 1.262 110.147 108.800 0.142 0.000 2.655 145 G HA2 -0.167 3.804 3.960 0.017 0.000 0.680 145 G HA3 -0.167 3.804 3.960 0.017 0.000 0.680 145 G C -1.169 173.830 174.900 0.165 0.000 1.302 145 G CA -0.375 44.801 45.100 0.127 0.000 0.872 145 G HN 0.839 nan 8.290 nan 0.000 0.540 146 K N 0.201 120.645 120.400 0.072 0.000 2.464 146 K HA 0.008 4.339 4.320 0.017 0.000 0.265 146 K C 0.938 177.505 176.600 -0.055 0.000 1.055 146 K CA 1.220 57.516 56.287 0.014 0.000 1.161 146 K CB 0.103 32.596 32.500 -0.011 0.000 0.804 146 K HN 0.774 nan 8.250 nan 0.000 0.486 147 R N 2.830 123.250 120.500 -0.134 0.000 2.457 147 R HA 0.380 4.731 4.340 0.017 0.000 0.284 147 R C -0.905 175.214 176.300 -0.301 0.000 1.024 147 R CA -0.403 55.440 56.100 -0.430 0.000 1.025 147 R CB 1.074 31.147 30.300 -0.379 0.000 1.063 147 R HN 0.667 nan 8.270 nan 0.000 0.493 148 T N 3.014 117.358 114.554 -0.350 0.000 2.937 148 T HA 0.245 4.605 4.350 0.017 0.000 0.297 148 T C -1.582 173.074 174.700 -0.073 0.000 0.991 148 T CA -0.855 61.152 62.100 -0.154 0.000 0.990 148 T CB 1.484 70.295 68.868 -0.095 0.000 0.991 148 T HN 0.508 nan 8.240 nan 0.000 0.440 149 D N 2.364 122.712 120.400 -0.086 0.000 2.185 149 D HA 0.653 5.303 4.640 0.017 0.000 0.247 149 D C -0.563 175.682 176.300 -0.092 0.000 1.027 149 D CA -0.046 53.857 54.000 -0.162 0.000 0.861 149 D CB 1.439 42.089 40.800 -0.251 0.000 1.202 149 D HN 0.611 nan 8.370 nan 0.000 0.453 150 Y N -1.772 118.394 120.300 -0.223 0.000 2.689 150 Y HA 0.682 5.237 4.550 0.009 0.000 0.333 150 Y C -1.700 174.080 175.900 -0.199 0.000 1.208 150 Y CA -1.268 56.711 58.100 -0.202 0.000 1.055 150 Y CB 0.647 39.014 38.460 -0.154 0.000 1.304 150 Y HN 0.110 nan 8.280 nan 0.000 0.455 151 V N 1.631 121.483 119.914 -0.103 0.000 2.680 151 V HA 0.500 4.630 4.120 0.017 0.000 0.309 151 V C -0.890 175.154 176.094 -0.084 0.000 1.052 151 V CA -0.758 61.448 62.300 -0.157 0.000 0.908 151 V CB 1.835 33.584 31.823 -0.124 0.000 1.001 151 V HN 0.830 nan 8.190 nan 0.000 0.431 152 E N 2.925 123.006 120.200 -0.199 0.000 2.248 152 E HA 0.657 5.017 4.350 0.017 0.000 0.267 152 E C -1.659 174.556 176.600 -0.642 0.000 0.877 152 E CA -0.706 55.456 56.400 -0.395 0.000 0.759 152 E CB 2.871 32.273 29.700 -0.497 0.000 1.182 152 E HN 0.373 nan 8.360 nan 0.000 0.418 153 V N 3.250 122.765 119.914 -0.667 0.000 2.448 153 V HA 0.401 4.531 4.120 0.017 0.000 0.295 153 V C -1.003 174.671 176.094 -0.700 0.000 1.025 153 V CA -0.764 61.148 62.300 -0.646 0.000 0.859 153 V CB 0.583 32.067 31.823 -0.565 0.000 0.988 153 V HN 0.512 nan 8.190 nan 0.000 0.431 154 F N 2.326 122.028 119.950 -0.414 0.000 2.427 154 F HA 0.366 4.902 4.527 0.015 0.000 0.346 154 F C 0.686 176.311 175.800 -0.293 0.000 1.120 154 F CA -0.857 56.853 58.000 -0.482 0.000 1.033 154 F CB 0.947 39.293 39.000 -1.089 0.000 1.126 154 F HN 0.522 nan 8.300 nan 0.000 0.462 155 D N 5.579 126.045 120.400 0.108 0.000 2.488 155 D HA -0.033 4.617 4.640 0.017 0.000 0.238 155 D C -1.512 174.970 176.300 0.303 0.000 1.138 155 D CA -0.923 53.189 54.000 0.186 0.000 0.873 155 D CB 1.590 42.500 40.800 0.183 0.000 1.183 155 D HN 0.264 nan 8.370 nan 0.000 0.458 156 P HA -0.104 nan 4.420 nan 0.000 0.230 156 P C 1.221 178.866 177.300 0.576 0.000 1.158 156 P CA 0.779 64.189 63.100 0.516 0.000 0.769 156 P CB 0.212 32.142 31.700 0.383 0.000 0.807 157 V N -3.393 116.791 119.914 0.449 0.000 3.359 157 V HA 0.125 4.256 4.120 0.017 0.000 0.245 157 V C 2.126 178.362 176.094 0.237 0.000 1.247 157 V CA 1.233 63.731 62.300 0.329 0.000 1.145 157 V CB -0.882 31.042 31.823 0.170 0.000 0.906 157 V HN 0.129 nan 8.190 nan 0.000 0.464 158 T N -4.768 109.958 114.554 0.288 0.000 3.044 158 T HA 0.187 4.547 4.350 0.017 0.000 0.250 158 T C 0.984 175.888 174.700 0.341 0.000 1.081 158 T CA 0.535 62.745 62.100 0.183 0.000 1.040 158 T CB -0.300 68.650 68.868 0.137 0.000 0.962 158 T HN 0.463 nan 8.240 nan 0.000 0.506 159 F N 0.250 120.293 119.950 0.156 0.000 3.021 159 F HA -0.159 4.376 4.527 0.013 0.000 0.294 159 F C 0.347 176.240 175.800 0.154 0.000 0.761 159 F CA -0.515 57.575 58.000 0.149 0.000 1.102 159 F CB -2.353 36.708 39.000 0.101 0.000 1.380 159 F HN 0.325 nan 8.300 nan 0.000 0.387 160 L N 1.840 123.257 121.223 0.322 0.000 2.380 160 L HA 0.245 4.596 4.340 0.017 0.000 0.273 160 L C -1.661 175.341 176.870 0.220 0.000 1.138 160 L CA -1.658 53.319 54.840 0.229 0.000 0.832 160 L CB 0.436 42.577 42.059 0.137 0.000 1.124 160 L HN -0.299 nan 8.230 nan 0.000 0.454 161 P HA 0.018 nan 4.420 nan 0.000 0.267 161 P C 0.830 178.085 177.300 -0.075 0.000 1.328 161 P CA 0.134 63.230 63.100 -0.006 0.000 0.990 161 P CB -0.039 31.660 31.700 -0.002 0.000 1.168 162 I N 0.005 120.506 120.570 -0.115 0.000 3.564 162 I HA 0.425 4.606 4.170 0.017 0.000 0.294 162 I C 0.329 176.363 176.117 -0.138 0.000 1.289 162 I CA 0.015 61.255 61.300 -0.099 0.000 1.325 162 I CB 0.034 37.985 38.000 -0.082 0.000 1.039 162 I HN 0.086 nan 8.210 nan 0.000 0.474 163 A N 1.077 123.782 122.820 -0.192 0.000 2.532 163 A HA 0.511 4.841 4.320 0.017 0.000 0.296 163 A C -1.725 175.753 177.584 -0.178 0.000 1.058 163 A CA -0.537 51.396 52.037 -0.174 0.000 0.729 163 A CB 1.263 20.145 19.000 -0.197 0.000 1.285 163 A HN 0.226 nan 8.150 nan 0.000 0.396 164 D N 2.961 123.292 120.400 -0.116 0.000 2.346 164 D HA 0.432 5.082 4.640 0.017 0.000 0.255 164 D C -1.155 175.118 176.300 -0.046 0.000 1.276 164 D CA 0.044 53.994 54.000 -0.082 0.000 0.941 164 D CB 0.670 41.403 40.800 -0.112 0.000 1.199 164 D HN 0.473 nan 8.370 nan 0.000 0.537 165 I N 2.551 123.113 120.570 -0.014 0.000 2.330 165 I HA 0.225 4.405 4.170 0.017 0.000 0.289 165 I C 0.691 176.824 176.117 0.028 0.000 1.001 165 I CA -0.786 60.519 61.300 0.008 0.000 1.193 165 I CB 1.559 39.570 38.000 0.018 0.000 1.345 165 I HN 0.220 nan 8.210 nan 0.000 0.461 166 E N 7.160 127.365 120.200 0.008 0.000 2.373 166 E HA 0.308 4.668 4.350 0.017 0.000 0.267 166 E C -1.180 175.356 176.600 -0.107 0.000 1.032 166 E CA -0.479 55.909 56.400 -0.021 0.000 0.889 166 E CB 0.895 30.569 29.700 -0.044 0.000 0.984 166 E HN 0.535 nan 8.360 nan 0.000 0.425 167 L N 6.463 127.564 121.223 -0.203 0.000 2.265 167 L HA 0.387 4.737 4.340 0.017 0.000 0.289 167 L C -2.126 174.498 176.870 -0.411 0.000 1.033 167 L CA -2.403 52.187 54.840 -0.417 0.000 0.814 167 L CB 1.232 43.026 42.059 -0.442 0.000 1.203 167 L HN 0.486 nan 8.230 nan 0.000 0.423 168 P HA 0.052 nan 4.420 nan 0.000 0.265 168 P C -0.651 176.508 177.300 -0.234 0.000 1.193 168 P CA 0.126 63.023 63.100 -0.338 0.000 0.765 168 P CB 0.313 31.817 31.700 -0.326 0.000 0.823 169 D N 2.013 122.332 120.400 -0.136 0.000 2.746 169 D HA -0.153 4.498 4.640 0.017 0.000 0.236 169 D C -0.075 176.181 176.300 -0.074 0.000 1.129 169 D CA 1.200 55.150 54.000 -0.083 0.000 0.691 169 D CB -1.897 38.870 40.800 -0.056 0.000 1.077 169 D HN 0.601 nan 8.370 nan 0.000 0.432 170 A N -0.483 122.278 122.820 -0.099 0.000 1.896 170 A HA -0.150 4.181 4.320 0.017 0.000 0.250 170 A C -0.720 176.846 177.584 -0.030 0.000 1.254 170 A CA 0.890 52.877 52.037 -0.084 0.000 0.757 170 A CB -0.262 18.703 19.000 -0.059 0.000 1.154 170 A HN 0.380 nan 8.150 nan 0.000 0.306 171 P HA 0.045 nan 4.420 nan 0.000 0.262 171 P C 0.171 177.580 177.300 0.182 0.000 1.304 171 P CA 0.018 63.172 63.100 0.088 0.000 0.859 171 P CB 0.192 31.986 31.700 0.155 0.000 1.310 172 R N 0.460 120.997 120.500 0.062 0.000 2.491 172 R HA 0.195 4.545 4.340 0.017 0.000 0.283 172 R C 0.103 176.564 176.300 0.268 0.000 1.072 172 R CA -0.623 55.547 56.100 0.115 0.000 1.048 172 R CB 0.109 30.369 30.300 -0.066 0.000 0.983 172 R HN 0.006 nan 8.270 nan 0.000 0.450 173 F N 4.912 124.957 119.950 0.159 0.000 2.487 173 F HA 0.090 4.629 4.527 0.021 0.000 0.364 173 F C -0.247 175.602 175.800 0.081 0.000 1.126 173 F CA -0.970 57.141 58.000 0.184 0.000 1.135 173 F CB -0.035 39.167 39.000 0.337 0.000 1.127 173 F HN 0.337 nan 8.300 nan 0.000 0.559 174 L N 7.888 129.247 121.223 0.227 0.000 2.407 174 L HA 0.425 4.776 4.340 0.017 0.000 0.282 174 L C -0.135 176.537 176.870 -0.330 0.000 1.110 174 L CA -0.343 54.457 54.840 -0.066 0.000 0.863 174 L CB 0.488 42.611 42.059 0.105 0.000 1.207 174 L HN 0.478 nan 8.230 nan 0.000 0.454 175 V N 2.332 121.933 119.914 -0.521 0.000 3.225 175 V HA 0.575 4.705 4.120 0.017 0.000 0.293 175 V C 0.235 176.087 176.094 -0.403 0.000 1.405 175 V CA -0.469 61.468 62.300 -0.604 0.000 1.038 175 V CB 2.303 33.344 31.823 -1.305 0.000 1.123 175 V HN 0.726 nan 8.190 nan 0.000 0.447 176 G N 2.281 110.982 108.800 -0.166 0.000 2.368 176 G HA2 0.313 4.283 3.960 0.017 0.000 0.233 176 G HA3 0.313 4.283 3.960 0.017 0.000 0.233 176 G C 0.068 174.759 174.900 -0.348 0.000 1.267 176 G CA 0.550 45.649 45.100 -0.001 0.000 0.873 176 G HN 0.939 nan 8.290 nan 0.000 0.539 177 T N 2.285 116.789 114.554 -0.084 0.000 2.749 177 T HA 0.385 4.745 4.350 0.017 0.000 0.295 177 T C -0.907 173.897 174.700 0.173 0.000 0.936 177 T CA 0.267 62.296 62.100 -0.119 0.000 1.060 177 T CB 0.369 69.171 68.868 -0.110 0.000 0.904 177 T HN 0.345 nan 8.240 nan 0.000 0.500 178 Y N 2.039 122.401 120.300 0.104 0.000 2.328 178 Y HA 0.344 4.906 4.550 0.020 0.000 0.336 178 Y C 1.445 177.363 175.900 0.030 0.000 0.960 178 Y CA -1.692 56.366 58.100 -0.070 0.000 1.134 178 Y CB 0.722 38.978 38.460 -0.340 0.000 1.166 178 Y HN 0.475 nan 8.280 nan 0.000 0.464 179 Q N 1.749 121.641 119.800 0.153 0.000 2.094 179 Q HA -0.280 4.070 4.340 0.017 0.000 0.217 179 Q C 0.299 176.121 176.000 -0.296 0.000 1.046 179 Q CA 2.717 58.443 55.803 -0.128 0.000 0.911 179 Q CB -0.254 28.424 28.738 -0.099 0.000 1.038 179 Q HN 0.964 nan 8.270 nan 0.000 0.422 180 W N -0.550 120.857 121.300 0.178 0.000 3.269 180 W HA 0.192 4.865 4.660 0.022 0.000 0.413 180 W C 1.503 177.906 176.519 -0.194 0.000 1.057 180 W CA -0.471 56.866 57.345 -0.012 0.000 1.953 180 W CB -0.113 29.242 29.460 -0.174 0.000 1.053 180 W HN 0.219 nan 8.180 nan 0.000 0.753 181 M N 0.803 120.388 119.600 -0.025 0.000 2.562 181 M HA 0.099 4.589 4.480 0.017 0.000 0.257 181 M C -0.582 175.521 176.300 -0.328 0.000 1.099 181 M CA 1.430 56.591 55.300 -0.231 0.000 1.099 181 M CB -0.291 32.204 32.600 -0.175 0.000 1.427 181 M HN -0.249 nan 8.290 nan 0.000 0.489 182 N N -0.213 118.183 118.700 -0.507 0.000 2.329 182 N HA 0.806 5.556 4.740 0.017 0.000 0.282 182 N C -1.859 173.559 175.510 -0.155 0.000 1.198 182 N CA -0.121 52.659 53.050 -0.451 0.000 0.790 182 N CB 2.116 40.096 38.487 -0.845 0.000 1.579 182 N HN 0.134 nan 8.380 nan 0.000 0.475 183 A N 0.514 123.309 122.820 -0.041 0.000 2.608 183 A HA 0.680 5.010 4.320 0.017 0.000 0.292 183 A C -1.810 175.850 177.584 0.127 0.000 1.066 183 A CA -0.546 51.575 52.037 0.140 0.000 0.676 183 A CB 0.827 20.021 19.000 0.323 0.000 1.277 183 A HN 0.457 nan 8.150 nan 0.000 0.413 184 L N 1.708 123.059 121.223 0.215 0.000 2.309 184 L HA 0.522 4.872 4.340 0.017 0.000 0.282 184 L C 1.062 178.076 176.870 0.241 0.000 1.036 184 L CA -0.663 54.304 54.840 0.212 0.000 0.806 184 L CB 1.895 44.095 42.059 0.235 0.000 1.220 184 L HN 0.933 nan 8.230 nan 0.000 0.429 185 T N -0.561 114.129 114.554 0.227 0.000 2.855 185 T HA 0.068 4.428 4.350 0.017 0.000 0.322 185 T C -1.922 172.918 174.700 0.232 0.000 1.088 185 T CA -1.134 61.121 62.100 0.257 0.000 1.104 185 T CB 0.409 69.442 68.868 0.275 0.000 0.996 185 T HN 0.407 nan 8.240 nan 0.000 0.549 186 P HA -0.029 nan 4.420 nan 0.000 0.225 186 P C 0.925 178.313 177.300 0.145 0.000 1.148 186 P CA 0.805 64.010 63.100 0.175 0.000 0.779 186 P CB -0.052 31.742 31.700 0.156 0.000 0.780 187 D N -2.178 118.312 120.400 0.150 0.000 2.339 187 D HA -0.033 4.617 4.640 0.017 0.000 0.217 187 D C 0.191 176.588 176.300 0.161 0.000 1.050 187 D CA -0.173 53.906 54.000 0.132 0.000 0.856 187 D CB -1.163 39.705 40.800 0.113 0.000 0.922 187 D HN -0.065 nan 8.370 nan 0.000 0.518 188 N N 0.498 119.316 118.700 0.196 0.000 2.693 188 N HA -0.198 4.553 4.740 0.017 0.000 0.249 188 N C 0.373 176.043 175.510 0.266 0.000 1.119 188 N CA 0.793 54.009 53.050 0.276 0.000 0.717 188 N CB -1.122 37.555 38.487 0.317 0.000 1.071 188 N HN 0.509 nan 8.380 nan 0.000 0.555 189 K N -0.458 120.057 120.400 0.191 0.000 2.367 189 K HA 0.186 4.516 4.320 0.017 0.000 0.194 189 K C 0.239 176.914 176.600 0.125 0.000 1.027 189 K CA 0.330 56.700 56.287 0.140 0.000 1.075 189 K CB 0.453 33.022 32.500 0.116 0.000 0.845 189 K HN 0.254 nan 8.250 nan 0.000 0.529 190 N N 0.372 119.165 118.700 0.156 0.000 2.525 190 N HA 0.329 5.079 4.740 0.017 0.000 0.270 190 N C -1.814 173.770 175.510 0.122 0.000 1.321 190 N CA -0.619 52.505 53.050 0.124 0.000 0.797 190 N CB 2.481 41.053 38.487 0.141 0.000 1.529 190 N HN -0.118 nan 8.380 nan 0.000 0.491 191 L N 1.508 122.783 121.223 0.085 0.000 2.385 191 L HA 0.582 4.932 4.340 0.017 0.000 0.273 191 L C -1.538 175.357 176.870 0.042 0.000 0.990 191 L CA -0.570 54.325 54.840 0.092 0.000 0.821 191 L CB 1.416 43.540 42.059 0.108 0.000 1.279 191 L HN 0.378 nan 8.230 nan 0.000 0.412 192 L N 5.450 126.648 121.223 -0.040 0.000 2.333 192 L HA 0.589 4.940 4.340 0.017 0.000 0.280 192 L C -0.797 176.003 176.870 -0.117 0.000 1.004 192 L CA -0.592 54.116 54.840 -0.220 0.000 0.820 192 L CB 1.366 43.129 42.059 -0.494 0.000 1.247 192 L HN 0.523 nan 8.230 nan 0.000 0.416 193 F N 1.211 121.065 119.950 -0.161 0.000 2.611 193 F HA 0.651 5.191 4.527 0.021 0.000 0.324 193 F C -1.176 174.622 175.800 -0.004 0.000 1.061 193 F CA -1.346 56.589 58.000 -0.108 0.000 0.954 193 F CB 1.142 40.093 39.000 -0.082 0.000 1.301 193 F HN 0.260 nan 8.300 nan 0.000 0.482 194 Y N 1.757 122.067 120.300 0.017 0.000 2.387 194 Y HA 0.440 5.000 4.550 0.016 0.000 0.336 194 Y C -0.636 175.369 175.900 0.176 0.000 1.067 194 Y CA -0.722 57.377 58.100 -0.003 0.000 1.114 194 Y CB 1.521 40.036 38.460 0.092 0.000 1.208 194 Y HN 0.853 nan 8.280 nan 0.000 0.458 195 Q N 5.278 124.725 119.800 -0.588 0.000 2.312 195 Q HA 0.243 4.594 4.340 0.017 0.000 0.263 195 Q C -0.958 174.437 176.000 -1.008 0.000 0.995 195 Q CA -0.526 55.019 55.803 -0.430 0.000 0.853 195 Q CB 1.286 29.867 28.738 -0.261 0.000 1.300 195 Q HN 0.884 nan 8.270 nan 0.000 0.448 196 F N 1.985 121.497 119.950 -0.730 0.000 2.298 196 F HA 0.316 4.854 4.527 0.018 0.000 0.282 196 F C 0.522 176.126 175.800 -0.327 0.000 1.045 196 F CA 0.249 57.820 58.000 -0.715 0.000 1.280 196 F CB 0.470 38.840 39.000 -1.049 0.000 1.114 196 F HN 0.472 nan 8.300 nan 0.000 0.546 197 S N 1.224 116.828 115.700 -0.161 0.000 2.549 197 S HA 0.385 4.866 4.470 0.017 0.000 0.297 197 S C -1.599 172.941 174.600 -0.101 0.000 1.115 197 S CA -1.557 56.537 58.200 -0.176 0.000 1.059 197 S CB 1.205 64.442 63.200 0.062 0.000 1.046 197 S HN 0.158 nan 8.310 nan 0.000 0.506 198 P HA 0.226 nan 4.420 nan 0.000 0.229 198 P C -0.138 177.043 177.300 -0.198 0.000 1.160 198 P CA 0.367 63.393 63.100 -0.124 0.000 0.777 198 P CB 0.154 31.811 31.700 -0.071 0.000 0.814 199 A N -0.435 122.245 122.820 -0.234 0.000 2.604 199 A HA 0.625 4.956 4.320 0.017 0.000 0.295 199 A C -3.108 174.284 177.584 -0.320 0.000 1.067 199 A CA -1.728 50.156 52.037 -0.256 0.000 0.683 199 A CB 0.558 19.461 19.000 -0.162 0.000 1.281 199 A HN -0.242 nan 8.150 nan 0.000 0.407 200 P HA 0.400 nan 4.420 nan 0.000 0.262 200 P C -0.341 176.787 177.300 -0.286 0.000 1.182 200 P CA 0.739 63.631 63.100 -0.347 0.000 0.761 200 P CB 0.827 32.428 31.700 -0.165 0.000 0.795 201 A N 2.596 125.177 122.820 -0.398 0.000 2.605 201 A HA 0.577 4.907 4.320 0.017 0.000 0.294 201 A C -1.559 175.859 177.584 -0.277 0.000 1.062 201 A CA -0.485 51.403 52.037 -0.249 0.000 0.682 201 A CB 1.146 20.020 19.000 -0.210 0.000 1.278 201 A HN 0.263 nan 8.150 nan 0.000 0.410 202 V N 1.106 120.893 119.914 -0.212 0.000 2.487 202 V HA 0.683 4.813 4.120 0.017 0.000 0.298 202 V C 0.793 176.590 176.094 -0.495 0.000 1.028 202 V CA 0.045 62.135 62.300 -0.348 0.000 0.860 202 V CB 1.816 33.500 31.823 -0.231 0.000 0.991 202 V HN 1.403 nan 8.190 nan 0.000 0.427 203 G N 3.468 111.689 108.800 -0.966 0.000 2.356 203 G HA2 0.531 4.502 3.960 0.017 0.000 0.298 203 G HA3 0.531 4.502 3.960 0.017 0.000 0.298 203 G C -0.769 173.838 174.900 -0.489 0.000 1.145 203 G CA -0.305 44.314 45.100 -0.802 0.000 0.850 203 G HN 0.542 nan 8.290 nan 0.000 0.487 204 V N 2.916 122.666 119.914 -0.274 0.000 2.350 204 V HA 0.306 4.437 4.120 0.017 0.000 0.276 204 V C -0.088 175.946 176.094 -0.101 0.000 1.028 204 V CA -0.586 61.562 62.300 -0.254 0.000 0.860 204 V CB 1.412 33.040 31.823 -0.324 0.000 0.990 204 V HN 0.485 nan 8.190 nan 0.000 0.453 205 V N 3.910 123.859 119.914 0.058 0.000 2.357 205 V HA 0.313 4.443 4.120 0.017 0.000 0.284 205 V C -0.162 175.962 176.094 0.050 0.000 1.018 205 V CA -0.607 61.769 62.300 0.127 0.000 0.841 205 V CB 1.827 33.772 31.823 0.203 0.000 0.991 205 V HN 0.913 nan 8.190 nan 0.000 0.437 206 D N 4.466 124.880 120.400 0.024 0.000 2.374 206 D HA 0.218 4.868 4.640 0.017 0.000 0.240 206 D C 0.920 177.222 176.300 0.004 0.000 1.229 206 D CA 0.035 54.046 54.000 0.018 0.000 0.895 206 D CB 0.956 41.758 40.800 0.003 0.000 1.046 206 D HN 0.444 nan 8.370 nan 0.000 0.498 207 L N 2.717 123.937 121.223 -0.004 0.000 2.240 207 L HA 0.024 4.375 4.340 0.017 0.000 0.211 207 L C 2.143 178.969 176.870 -0.074 0.000 1.106 207 L CA 0.475 55.272 54.840 -0.072 0.000 0.793 207 L CB -0.156 41.834 42.059 -0.116 0.000 0.927 207 L HN 0.505 nan 8.230 nan 0.000 0.446 208 E N 0.828 121.015 120.200 -0.021 0.000 2.046 208 E HA -0.136 4.224 4.350 0.017 0.000 0.190 208 E C 1.938 178.528 176.600 -0.017 0.000 0.982 208 E CA 1.090 57.483 56.400 -0.012 0.000 0.800 208 E CB -0.017 29.694 29.700 0.019 0.000 0.756 208 E HN 0.385 nan 8.360 nan 0.000 0.449 209 G N 0.240 109.035 108.800 -0.009 0.000 3.141 209 G HA2 -0.015 3.955 3.960 0.017 0.000 0.218 209 G HA3 -0.015 3.955 3.960 0.017 0.000 0.218 209 G C -0.249 174.643 174.900 -0.014 0.000 1.170 209 G CA -0.214 44.881 45.100 -0.008 0.000 0.769 209 G HN 0.157 nan 8.290 nan 0.000 0.546 210 K N 0.114 120.498 120.400 -0.027 0.000 3.730 210 K HA -0.182 4.148 4.320 0.017 0.000 0.276 210 K C -0.108 176.490 176.600 -0.003 0.000 0.904 210 K CA 0.867 57.134 56.287 -0.033 0.000 0.741 210 K CB -1.581 30.890 32.500 -0.048 0.000 1.542 210 K HN 0.383 nan 8.250 nan 0.000 0.446 211 T N -0.456 114.111 114.554 0.021 0.000 2.749 211 T HA 0.441 4.801 4.350 0.017 0.000 0.310 211 T C -1.853 172.914 174.700 0.111 0.000 1.496 211 T CA -0.913 61.224 62.100 0.062 0.000 1.006 211 T CB 0.772 69.666 68.868 0.044 0.000 1.457 211 T HN 0.229 nan 8.240 nan 0.000 0.497 212 F N 3.371 123.329 119.950 0.013 0.000 2.445 212 F HA 0.376 4.914 4.527 0.019 0.000 0.359 212 F C 1.108 176.928 175.800 0.032 0.000 1.101 212 F CA -0.720 57.300 58.000 0.033 0.000 1.177 212 F CB 0.751 39.775 39.000 0.039 0.000 1.110 212 F HN 0.691 nan 8.300 nan 0.000 0.522 213 D N 4.828 124.808 120.400 -0.700 0.000 2.096 213 D HA -0.004 4.646 4.640 0.017 0.000 0.214 213 D C 0.406 176.202 176.300 -0.839 0.000 0.974 213 D CA 1.151 54.813 54.000 -0.565 0.000 0.890 213 D CB 0.311 40.915 40.800 -0.327 0.000 1.016 213 D HN 0.730 nan 8.370 nan 0.000 0.447 214 R N -1.980 117.928 120.500 -0.987 0.000 2.764 214 R HA 0.309 4.659 4.340 0.017 0.000 0.276 214 R C -1.067 175.044 176.300 -0.314 0.000 1.021 214 R CA -0.789 54.957 56.100 -0.591 0.000 0.870 214 R CB 0.585 30.752 30.300 -0.221 0.000 1.293 214 R HN -0.015 nan 8.270 nan 0.000 0.469 215 M N 1.966 121.556 119.600 -0.016 0.000 2.300 215 M HA 0.452 4.943 4.480 0.017 0.000 0.348 215 M C -0.607 175.660 176.300 -0.055 0.000 1.151 215 M CA -0.714 54.584 55.300 -0.002 0.000 1.046 215 M CB 1.242 33.887 32.600 0.075 0.000 1.647 215 M HN 0.502 nan 8.290 nan 0.000 0.451 216 L N 1.567 122.737 121.223 -0.088 0.000 2.295 216 L HA 0.408 4.758 4.340 0.017 0.000 0.285 216 L C -0.220 176.629 176.870 -0.036 0.000 1.035 216 L CA -0.784 54.033 54.840 -0.038 0.000 0.806 216 L CB 1.309 43.366 42.059 -0.004 0.000 1.214 216 L HN 0.554 nan 8.230 nan 0.000 0.426 217 D N 2.146 122.532 120.400 -0.023 0.000 2.277 217 D HA 0.461 5.112 4.640 0.017 0.000 0.249 217 D C -0.580 175.708 176.300 -0.019 0.000 1.134 217 D CA -0.051 53.928 54.000 -0.035 0.000 0.863 217 D CB 1.433 42.214 40.800 -0.032 0.000 1.143 217 D HN 0.312 nan 8.370 nan 0.000 0.458 218 V N 1.119 121.020 119.914 -0.022 0.000 3.141 218 V HA 0.795 4.926 4.120 0.017 0.000 0.312 218 V C -2.647 173.437 176.094 -0.016 0.000 1.157 218 V CA -2.045 60.255 62.300 0.001 0.000 1.041 218 V CB 1.420 33.281 31.823 0.064 0.000 1.071 218 V HN 0.382 nan 8.190 nan 0.000 0.441 219 P HA 0.270 nan 4.420 nan 0.000 0.277 219 P C -0.928 176.355 177.300 -0.028 0.000 1.276 219 P CA -0.284 62.810 63.100 -0.009 0.000 0.788 219 P CB 0.213 31.918 31.700 0.010 0.000 1.114 220 D N 0.489 120.881 120.400 -0.012 0.000 2.541 220 D HA 0.091 4.741 4.640 0.017 0.000 0.231 220 D C -0.386 175.894 176.300 -0.034 0.000 1.163 220 D CA 0.523 54.512 54.000 -0.018 0.000 1.077 220 D CB -0.861 39.996 40.800 0.096 0.000 1.110 220 D HN 0.215 nan 8.370 nan 0.000 0.499 221 c N 1.510 119.937 118.600 -0.287 0.000 2.889 221 c HA 0.649 5.229 4.570 0.017 0.000 0.307 221 c C -0.606 173.048 174.090 -0.727 0.000 1.251 221 c CA -1.090 55.122 56.329 -0.195 0.000 1.593 221 c CB 0.899 43.441 42.510 0.052 0.000 2.104 221 c HN 0.394 nan 8.230 nan 0.000 0.476 222 Y N -1.075 119.305 120.300 0.133 0.000 2.576 222 Y HA 0.682 5.242 4.550 0.016 0.000 0.346 222 Y C 0.054 176.116 175.900 0.270 0.000 1.018 222 Y CA -0.303 57.768 58.100 -0.047 0.000 1.050 222 Y CB 0.637 39.170 38.460 0.121 0.000 1.280 222 Y HN 0.976 nan 8.280 nan 0.000 0.474 223 H N -0.451 118.627 119.070 0.012 0.000 4.796 223 H HA -0.052 4.515 4.556 0.018 0.000 0.258 223 H C -1.684 173.550 175.328 -0.156 0.000 0.528 223 H CA 0.126 56.147 56.048 -0.046 0.000 0.683 223 H CB -0.413 29.416 29.762 0.112 0.000 0.880 223 H HN 0.648 nan 8.280 nan 0.000 0.305 224 I N 1.241 121.603 120.570 -0.347 0.000 2.607 224 I HA 0.367 4.548 4.170 0.017 0.000 0.290 224 I C -0.937 174.822 176.117 -0.597 0.000 1.129 224 I CA -0.296 60.849 61.300 -0.259 0.000 1.042 224 I CB 1.374 39.200 38.000 -0.290 0.000 1.242 224 I HN 0.302 nan 8.210 nan 0.000 0.421 225 F N 6.181 126.178 119.950 0.078 0.000 2.676 225 F HA 0.433 4.971 4.527 0.018 0.000 0.371 225 F C -2.495 173.371 175.800 0.110 0.000 1.141 225 F CA -2.051 55.759 58.000 -0.315 0.000 1.133 225 F CB 1.053 39.542 39.000 -0.851 0.000 1.376 225 F HN 0.117 nan 8.300 nan 0.000 0.491 226 P HA 0.190 nan 4.420 nan 0.000 0.269 226 P C 0.086 177.697 177.300 0.519 0.000 1.215 226 P CA 0.373 63.771 63.100 0.497 0.000 0.780 226 P CB 1.282 33.227 31.700 0.408 0.000 0.898 227 A N 0.347 123.432 122.820 0.442 0.000 2.606 227 A HA 0.455 4.785 4.320 0.017 0.000 0.230 227 A C 0.421 178.148 177.584 0.238 0.000 1.279 227 A CA 0.468 52.712 52.037 0.345 0.000 1.010 227 A CB 0.106 19.343 19.000 0.394 0.000 1.271 227 A HN 0.504 nan 8.150 nan 0.000 0.584 228 S N -1.674 114.170 115.700 0.241 0.000 2.627 228 S HA 0.443 4.923 4.470 0.017 0.000 0.268 228 S C -2.770 171.927 174.600 0.161 0.000 1.130 228 S CA -0.194 58.101 58.200 0.159 0.000 0.819 228 S CB 0.679 63.944 63.200 0.109 0.000 1.100 228 S HN -0.161 nan 8.310 nan 0.000 0.465 229 P HA -0.068 nan 4.420 nan 0.000 0.218 229 P C 0.872 178.150 177.300 -0.037 0.000 1.146 229 P CA 2.332 65.477 63.100 0.075 0.000 0.820 229 P CB -0.055 31.658 31.700 0.022 0.000 0.778 230 T N -6.328 108.105 114.554 -0.201 0.000 3.275 230 T HA 0.357 4.718 4.350 0.017 0.000 0.298 230 T C -0.195 174.321 174.700 -0.307 0.000 0.988 230 T CA -0.406 61.221 62.100 -0.789 0.000 0.936 230 T CB -0.382 67.987 68.868 -0.832 0.000 1.159 230 T HN -0.096 nan 8.240 nan 0.000 0.519 231 V N 2.401 122.380 119.914 0.108 0.000 2.686 231 V HA 0.868 4.998 4.120 0.017 0.000 0.306 231 V C -1.875 174.406 176.094 0.311 0.000 1.065 231 V CA -1.347 61.011 62.300 0.098 0.000 0.894 231 V CB 1.688 33.498 31.823 -0.022 0.000 1.004 231 V HN 0.527 nan 8.190 nan 0.000 0.424 232 F N 4.752 124.764 119.950 0.102 0.000 2.662 232 F HA 0.859 5.397 4.527 0.019 0.000 0.312 232 F C -1.962 173.828 175.800 -0.016 0.000 1.113 232 F CA -1.279 56.832 58.000 0.185 0.000 0.951 232 F CB 1.321 40.431 39.000 0.184 0.000 1.344 232 F HN 0.395 nan 8.300 nan 0.000 0.462 233 Y N 1.164 121.673 120.300 0.348 0.000 2.562 233 Y HA 0.807 5.367 4.550 0.017 0.000 0.343 233 Y C -0.237 175.940 175.900 0.462 0.000 1.025 233 Y CA -1.386 56.862 58.100 0.247 0.000 1.082 233 Y CB 2.328 40.867 38.460 0.132 0.000 1.264 233 Y HN 0.555 nan 8.280 nan 0.000 0.478 234 M N 1.342 121.244 119.600 0.503 0.000 2.572 234 M HA 0.358 4.849 4.480 0.017 0.000 0.299 234 M C -1.259 175.315 176.300 0.457 0.000 1.205 234 M CA -0.922 54.675 55.300 0.496 0.000 0.876 234 M CB 2.247 35.048 32.600 0.335 0.000 1.728 234 M HN 0.596 nan 8.290 nan 0.000 0.458 235 N N 0.737 119.754 118.700 0.529 0.000 2.419 235 N HA 0.424 5.175 4.740 0.017 0.000 0.264 235 N C -1.495 174.235 175.510 0.366 0.000 1.031 235 N CA -0.267 53.015 53.050 0.387 0.000 0.951 235 N CB 0.748 39.393 38.487 0.263 0.000 1.101 235 N HN 0.656 nan 8.380 nan 0.000 0.488 236 c N 2.606 121.378 118.600 0.286 0.000 2.325 236 c HA 0.416 4.997 4.570 0.017 0.000 0.370 236 c C 2.105 176.343 174.090 0.246 0.000 1.217 236 c CA -0.757 55.731 56.329 0.264 0.000 2.254 236 c CB 1.171 43.786 42.510 0.175 0.000 2.282 236 c HN 0.906 nan 8.230 nan 0.000 0.564 237 R N 1.077 121.744 120.500 0.277 0.000 2.096 237 R HA -0.139 4.211 4.340 0.017 0.000 0.235 237 R C 1.257 177.594 176.300 0.061 0.000 1.127 237 R CA 2.458 58.676 56.100 0.197 0.000 0.968 237 R CB -0.443 29.993 30.300 0.226 0.000 0.861 237 R HN 0.924 nan 8.270 nan 0.000 0.440 238 D N -1.212 119.213 120.400 0.041 0.000 2.392 238 D HA 0.018 4.669 4.640 0.017 0.000 0.228 238 D C 1.073 177.290 176.300 -0.139 0.000 1.003 238 D CA 0.963 54.941 54.000 -0.035 0.000 0.917 238 D CB 0.101 40.894 40.800 -0.012 0.000 0.890 238 D HN 0.479 nan 8.370 nan 0.000 0.532 239 G N -0.843 107.848 108.800 -0.183 0.000 2.175 239 G HA2 -0.271 3.700 3.960 0.017 0.000 0.244 239 G HA3 -0.271 3.700 3.960 0.017 0.000 0.244 239 G C 0.466 175.173 174.900 -0.321 0.000 0.982 239 G CA 0.484 45.274 45.100 -0.516 0.000 0.641 239 G HN 0.906 nan 8.290 nan 0.000 0.527 240 S N -0.652 115.054 115.700 0.010 0.000 2.753 240 S HA 0.892 5.372 4.470 0.017 0.000 0.302 240 S C -0.036 174.805 174.600 0.401 0.000 1.104 240 S CA -0.892 57.460 58.200 0.253 0.000 0.968 240 S CB 1.882 65.171 63.200 0.147 0.000 1.278 240 S HN 0.697 nan 8.310 nan 0.000 0.549 241 L N 0.568 122.018 121.223 0.378 0.000 2.342 241 L HA 0.783 5.134 4.340 0.017 0.000 0.271 241 L C -0.107 176.912 176.870 0.249 0.000 1.008 241 L CA -1.158 53.876 54.840 0.325 0.000 0.818 241 L CB 1.834 44.068 42.059 0.292 0.000 1.296 241 L HN 0.912 nan 8.230 nan 0.000 0.427 242 A N 2.356 125.304 122.820 0.213 0.000 2.317 242 A HA 0.652 4.983 4.320 0.017 0.000 0.327 242 A C -0.596 176.968 177.584 -0.033 0.000 1.178 242 A CA -0.584 51.505 52.037 0.087 0.000 0.817 242 A CB 1.151 20.185 19.000 0.057 0.000 1.189 242 A HN 0.790 nan 8.150 nan 0.000 0.489 243 R N 2.514 122.895 120.500 -0.198 0.000 2.310 243 R HA 0.561 4.912 4.340 0.017 0.000 0.324 243 R C -1.791 174.200 176.300 -0.515 0.000 0.955 243 R CA -0.252 55.480 56.100 -0.614 0.000 0.830 243 R CB 1.003 30.992 30.300 -0.518 0.000 1.154 243 R HN 0.467 nan 8.270 nan 0.000 0.458 244 V N 4.031 123.500 119.914 -0.742 0.000 2.384 244 V HA 0.213 4.344 4.120 0.017 0.000 0.287 244 V C -0.459 175.343 176.094 -0.488 0.000 1.020 244 V CA -0.737 61.182 62.300 -0.635 0.000 0.850 244 V CB 1.512 32.792 31.823 -0.905 0.000 0.987 244 V HN 0.765 nan 8.190 nan 0.000 0.436 245 D N 3.384 123.647 120.400 -0.228 0.000 2.303 245 D HA 0.475 5.125 4.640 0.017 0.000 0.236 245 D C 0.147 176.455 176.300 0.013 0.000 1.068 245 D CA -0.558 53.366 54.000 -0.127 0.000 0.830 245 D CB 1.123 41.841 40.800 -0.137 0.000 1.109 245 D HN 0.474 nan 8.370 nan 0.000 0.496 246 F N 2.454 122.375 119.950 -0.047 0.000 2.708 246 F HA 0.622 5.160 4.527 0.018 0.000 0.300 246 F C 0.234 176.036 175.800 0.002 0.000 1.118 246 F CA -1.145 56.856 58.000 0.001 0.000 1.307 246 F CB -0.577 38.470 39.000 0.079 0.000 0.986 246 F HN 0.255 nan 8.300 nan 0.000 0.522 247 A N 0.266 122.924 122.820 -0.269 0.000 2.406 247 A HA 0.277 4.608 4.320 0.017 0.000 0.243 247 A C 0.739 178.272 177.584 -0.086 0.000 1.082 247 A CA 0.121 52.018 52.037 -0.233 0.000 0.786 247 A CB -0.256 18.613 19.000 -0.219 0.000 1.029 247 A HN 0.512 nan 8.150 nan 0.000 0.495 248 D N 0.163 120.523 120.400 -0.067 0.000 2.697 248 D HA -0.200 4.451 4.640 0.017 0.000 0.235 248 D C 1.018 177.314 176.300 -0.008 0.000 1.167 248 D CA 1.918 55.900 54.000 -0.031 0.000 0.656 248 D CB -1.604 39.175 40.800 -0.034 0.000 1.025 248 D HN 1.862 nan 8.370 nan 0.000 0.419 249 G N 0.328 109.135 108.800 0.012 0.000 2.180 249 G HA2 -0.335 3.636 3.960 0.017 0.000 0.263 249 G HA3 -0.335 3.636 3.960 0.017 0.000 0.263 249 G C 0.179 175.094 174.900 0.026 0.000 0.989 249 G CA 1.362 46.475 45.100 0.022 0.000 0.692 249 G HN 0.811 nan 8.290 nan 0.000 0.526 250 E N -1.635 118.584 120.200 0.031 0.000 2.433 250 E HA 0.676 5.036 4.350 0.017 0.000 0.278 250 E C -1.145 175.482 176.600 0.046 0.000 0.976 250 E CA -0.584 55.833 56.400 0.028 0.000 0.793 250 E CB 1.639 31.343 29.700 0.007 0.000 1.311 250 E HN 0.292 nan 8.360 nan 0.000 0.460 251 T N 0.438 115.013 114.554 0.035 0.000 2.824 251 T HA 0.466 4.826 4.350 0.017 0.000 0.282 251 T C -1.412 173.283 174.700 -0.008 0.000 0.993 251 T CA -0.700 61.421 62.100 0.034 0.000 0.967 251 T CB 0.655 69.552 68.868 0.048 0.000 0.960 251 T HN 0.436 nan 8.240 nan 0.000 0.441 252 K N 3.780 124.160 120.400 -0.033 0.000 2.483 252 K HA 0.619 4.949 4.320 0.017 0.000 0.256 252 K C -1.038 175.514 176.600 -0.080 0.000 0.961 252 K CA -0.770 55.487 56.287 -0.049 0.000 0.873 252 K CB 2.181 34.652 32.500 -0.049 0.000 1.107 252 K HN 0.372 nan 8.250 nan 0.000 0.432 253 V N 2.385 122.258 119.914 -0.069 0.000 2.539 253 V HA 0.450 4.581 4.120 0.017 0.000 0.292 253 V C 0.049 176.104 176.094 -0.065 0.000 1.045 253 V CA -0.380 61.869 62.300 -0.086 0.000 0.945 253 V CB 1.758 33.543 31.823 -0.063 0.000 0.993 253 V HN 0.783 nan 8.190 nan 0.000 0.464 254 T N 3.353 117.862 114.554 -0.075 0.000 2.901 254 T HA 0.466 4.826 4.350 0.017 0.000 0.293 254 T C -0.844 173.853 174.700 -0.005 0.000 1.084 254 T CA -0.709 61.370 62.100 -0.035 0.000 1.008 254 T CB 1.629 70.476 68.868 -0.035 0.000 1.170 254 T HN 0.622 nan 8.240 nan 0.000 0.509 255 N N 1.743 120.460 118.700 0.029 0.000 2.346 255 N HA 0.375 5.126 4.740 0.017 0.000 0.289 255 N C -0.020 175.547 175.510 0.095 0.000 1.027 255 N CA -0.315 52.775 53.050 0.066 0.000 0.864 255 N CB 2.313 40.830 38.487 0.050 0.000 1.370 255 N HN 0.811 nan 8.380 nan 0.000 0.481 256 T N -0.347 114.299 114.554 0.154 0.000 2.729 256 T HA 0.243 4.603 4.350 0.017 0.000 0.298 256 T C 0.414 175.190 174.700 0.127 0.000 1.013 256 T CA -0.334 61.871 62.100 0.175 0.000 0.957 256 T CB 0.381 69.425 68.868 0.295 0.000 1.130 256 T HN 0.379 nan 8.240 nan 0.000 0.526 257 E N 0.039 120.297 120.200 0.097 0.000 2.374 257 E HA 0.456 4.817 4.350 0.017 0.000 0.260 257 E C -0.422 176.183 176.600 0.009 0.000 1.101 257 E CA -0.863 55.553 56.400 0.025 0.000 0.907 257 E CB 0.053 29.748 29.700 -0.008 0.000 1.014 257 E HN 0.451 nan 8.360 nan 0.000 0.427 258 V N 2.562 122.443 119.914 -0.055 0.000 2.585 258 V HA -0.027 4.103 4.120 0.017 0.000 0.296 258 V C 0.254 176.236 176.094 -0.186 0.000 1.035 258 V CA 0.379 62.592 62.300 -0.145 0.000 1.084 258 V CB -0.521 31.165 31.823 -0.228 0.000 0.953 258 V HN 0.774 nan 8.190 nan 0.000 0.483 259 F N 2.864 122.568 119.950 -0.409 0.000 2.683 259 F HA 0.552 5.089 4.527 0.017 0.000 0.306 259 F C 0.197 175.755 175.800 -0.404 0.000 1.102 259 F CA -0.599 57.091 58.000 -0.518 0.000 1.244 259 F CB -0.563 37.834 39.000 -1.004 0.000 1.029 259 F HN 0.702 nan 8.300 nan 0.000 0.545 260 H N -2.168 116.361 119.070 -0.901 0.000 3.024 260 H HA 0.558 5.125 4.556 0.017 0.000 0.324 260 H C -0.850 174.181 175.328 -0.495 0.000 1.347 260 H CA -0.670 54.909 56.048 -0.781 0.000 1.182 260 H CB 0.677 29.628 29.762 -1.352 0.000 1.889 260 H HN 0.106 nan 8.280 nan 0.000 0.528 261 T N -1.322 113.019 114.554 -0.354 0.000 2.912 261 T HA 0.236 4.597 4.350 0.017 0.000 0.280 261 T C 0.746 175.302 174.700 -0.241 0.000 0.989 261 T CA -0.675 61.244 62.100 -0.302 0.000 0.995 261 T CB 1.442 70.225 68.868 -0.142 0.000 1.077 261 T HN 0.790 nan 8.240 nan 0.000 0.531 262 E N -0.013 120.068 120.200 -0.199 0.000 2.401 262 E HA -0.118 4.242 4.350 0.017 0.000 0.199 262 E C 0.929 177.479 176.600 -0.082 0.000 1.023 262 E CA 0.683 57.005 56.400 -0.130 0.000 0.859 262 E CB 0.055 29.693 29.700 -0.104 0.000 0.780 262 E HN 0.594 nan 8.360 nan 0.000 0.523 263 D N 0.689 121.043 120.400 -0.075 0.000 2.327 263 D HA -0.016 4.634 4.640 0.017 0.000 0.205 263 D C -0.016 176.244 176.300 -0.066 0.000 0.989 263 D CA 0.436 54.397 54.000 -0.064 0.000 0.873 263 D CB 0.307 41.078 40.800 -0.049 0.000 0.955 263 D HN 0.213 nan 8.370 nan 0.000 0.515 264 E N 1.516 121.700 120.200 -0.027 0.000 2.001 264 E HA 0.245 4.605 4.350 0.017 0.000 0.279 264 E C -0.207 176.374 176.600 -0.031 0.000 1.045 264 E CA -0.166 56.245 56.400 0.019 0.000 0.833 264 E CB 1.194 30.965 29.700 0.118 0.000 1.077 264 E HN 0.104 nan 8.360 nan 0.000 0.397 265 L N 4.400 125.555 121.223 -0.113 0.000 2.295 265 L HA 0.184 4.535 4.340 0.017 0.000 0.288 265 L C -0.240 176.650 176.870 0.033 0.000 1.079 265 L CA -0.809 53.943 54.840 -0.146 0.000 0.830 265 L CB 0.014 41.748 42.059 -0.542 0.000 1.200 265 L HN 0.308 nan 8.230 nan 0.000 0.438 266 L N 5.047 126.198 121.223 -0.120 0.000 2.360 266 L HA 0.264 4.614 4.340 0.017 0.000 0.276 266 L C 0.557 177.634 176.870 0.345 0.000 1.121 266 L CA 0.149 54.926 54.840 -0.105 0.000 0.845 266 L CB 0.712 42.234 42.059 -0.894 0.000 1.143 266 L HN 0.423 nan 8.230 nan 0.000 0.452 267 I N 0.471 121.373 120.570 0.554 0.000 3.327 267 I HA 0.156 4.336 4.170 0.017 0.000 0.280 267 I C 0.994 177.298 176.117 0.313 0.000 1.207 267 I CA -0.256 61.269 61.300 0.376 0.000 1.280 267 I CB 0.357 38.478 38.000 0.202 0.000 1.417 267 I HN 0.470 nan 8.210 nan 0.000 0.639 268 N N 0.236 118.909 118.700 -0.045 0.000 2.467 268 N HA -0.019 4.731 4.740 0.017 0.000 0.184 268 N C -0.025 175.089 175.510 -0.661 0.000 1.106 268 N CA 0.680 53.448 53.050 -0.470 0.000 0.892 268 N CB -0.174 37.539 38.487 -1.289 0.000 0.969 268 N HN 0.573 nan 8.380 nan 0.000 0.454 269 H N 0.847 119.768 119.070 -0.247 0.000 2.369 269 H HA 0.238 4.804 4.556 0.016 0.000 0.228 269 H C -2.214 172.985 175.328 -0.216 0.000 1.548 269 H CA -1.428 54.510 56.048 -0.184 0.000 1.275 269 H CB 0.739 30.389 29.762 -0.187 0.000 1.549 269 H HN 0.152 nan 8.280 nan 0.000 0.542 270 P HA 0.200 nan 4.420 nan 0.000 0.274 270 P C -0.059 177.217 177.300 -0.040 0.000 1.231 270 P CA -0.294 62.440 63.100 -0.609 0.000 0.790 270 P CB 1.697 32.401 31.700 -1.660 0.000 0.951 271 A N 2.500 125.336 122.820 0.026 0.000 2.252 271 A HA 0.782 5.112 4.320 0.017 0.000 0.305 271 A C -0.868 176.804 177.584 0.146 0.000 1.097 271 A CA -0.278 51.896 52.037 0.228 0.000 0.849 271 A CB 0.282 19.435 19.000 0.255 0.000 1.142 271 A HN 0.580 nan 8.150 nan 0.000 0.499 272 F N -0.438 119.480 119.950 -0.052 0.000 2.725 272 F HA 0.484 5.021 4.527 0.016 0.000 0.311 272 F C -0.719 174.973 175.800 -0.180 0.000 1.121 272 F CA -0.133 57.649 58.000 -0.363 0.000 0.978 272 F CB 1.340 39.811 39.000 -0.882 0.000 1.274 272 F HN 0.593 nan 8.300 nan 0.000 0.440 273 S N 6.336 121.414 115.700 -1.036 0.000 2.707 273 S HA 0.399 4.879 4.470 0.017 0.000 0.312 273 S C 0.624 174.574 174.600 -1.084 0.000 1.116 273 S CA -0.688 57.112 58.200 -0.667 0.000 1.078 273 S CB 0.862 63.971 63.200 -0.152 0.000 0.997 273 S HN 0.875 nan 8.310 nan 0.000 0.477 274 L N 4.657 125.474 121.223 -0.677 0.000 2.079 274 L HA -0.090 4.260 4.340 0.017 0.000 0.210 274 L C 2.782 179.541 176.870 -0.185 0.000 1.081 274 L CA 1.172 55.811 54.840 -0.333 0.000 0.752 274 L CB -0.193 41.917 42.059 0.085 0.000 0.896 274 L HN 0.721 nan 8.230 nan 0.000 0.433 275 R N -0.541 119.880 120.500 -0.132 0.000 2.070 275 R HA -0.159 4.191 4.340 0.017 0.000 0.232 275 R C 2.388 178.637 176.300 -0.084 0.000 1.138 275 R CA 1.984 58.045 56.100 -0.066 0.000 0.936 275 R CB -0.510 29.767 30.300 -0.039 0.000 0.839 275 R HN 0.441 nan 8.270 nan 0.000 0.429 276 S N -1.385 114.244 115.700 -0.118 0.000 2.501 276 S HA 0.074 4.554 4.470 0.017 0.000 0.220 276 S C 1.405 175.923 174.600 -0.137 0.000 0.997 276 S CA 0.823 58.972 58.200 -0.085 0.000 0.919 276 S CB 0.774 63.967 63.200 -0.012 0.000 0.778 276 S HN 0.570 nan 8.310 nan 0.000 0.523 277 G N 1.137 109.774 108.800 -0.272 0.000 2.176 277 G HA2 -0.301 3.669 3.960 0.017 0.000 0.253 277 G HA3 -0.301 3.669 3.960 0.017 0.000 0.253 277 G C 0.165 174.930 174.900 -0.225 0.000 0.979 277 G CA 0.195 45.162 45.100 -0.221 0.000 0.641 277 G HN 0.779 nan 8.290 nan 0.000 0.530 278 R N 0.594 120.904 120.500 -0.317 0.000 2.489 278 R HA 0.621 4.972 4.340 0.017 0.000 0.287 278 R C -0.017 176.103 176.300 -0.299 0.000 1.053 278 R CA -0.223 55.656 56.100 -0.369 0.000 1.036 278 R CB 0.173 30.110 30.300 -0.605 0.000 0.966 278 R HN 0.428 nan 8.270 nan 0.000 0.432 279 L N 4.982 126.073 121.223 -0.219 0.000 2.362 279 L HA 0.589 4.939 4.340 0.017 0.000 0.275 279 L C -1.322 175.412 176.870 -0.226 0.000 0.998 279 L CA -1.057 53.686 54.840 -0.162 0.000 0.820 279 L CB 1.982 43.812 42.059 -0.382 0.000 1.270 279 L HN 0.443 nan 8.230 nan 0.000 0.415 280 V N 3.975 123.793 119.914 -0.160 0.000 2.443 280 V HA 0.395 4.525 4.120 0.017 0.000 0.293 280 V C -1.153 174.979 176.094 0.063 0.000 1.021 280 V CA -0.529 61.742 62.300 -0.049 0.000 0.848 280 V CB 1.782 33.571 31.823 -0.057 0.000 0.998 280 V HN 0.664 nan 8.190 nan 0.000 0.424 281 W N 7.982 129.297 121.300 0.025 0.000 2.499 281 W HA 0.565 5.236 4.660 0.018 0.000 0.320 281 W C -3.027 173.595 176.519 0.172 0.000 1.010 281 W CA -2.316 55.079 57.345 0.083 0.000 1.267 281 W CB 2.771 32.268 29.460 0.061 0.000 1.316 281 W HN 0.404 nan 8.180 nan 0.000 0.431 282 P HA 0.441 nan 4.420 nan 0.000 0.306 282 P C -0.347 177.221 177.300 0.447 0.000 1.309 282 P CA 0.192 63.535 63.100 0.404 0.000 0.759 282 P CB 1.344 33.194 31.700 0.250 0.000 1.314 283 T N -4.222 110.524 114.554 0.320 0.000 2.916 283 T HA 0.344 4.705 4.350 0.017 0.000 0.292 283 T C 0.467 175.357 174.700 0.316 0.000 1.064 283 T CA -0.339 61.946 62.100 0.307 0.000 1.011 283 T CB 0.133 69.143 68.868 0.237 0.000 1.152 283 T HN 0.114 nan 8.240 nan 0.000 0.510 284 Y N 1.114 121.435 120.300 0.035 0.000 2.425 284 Y HA -0.090 4.470 4.550 0.018 0.000 0.285 284 Y C 2.857 178.749 175.900 -0.012 0.000 1.170 284 Y CA 1.725 59.816 58.100 -0.015 0.000 1.304 284 Y CB -1.208 37.161 38.460 -0.151 0.000 0.972 284 Y HN 0.908 nan 8.280 nan 0.000 0.558 285 T N -5.559 109.090 114.554 0.158 0.000 3.044 285 T HA 0.439 4.799 4.350 0.017 0.000 0.250 285 T C 1.788 176.539 174.700 0.085 0.000 1.081 285 T CA 0.533 62.686 62.100 0.089 0.000 1.040 285 T CB 0.191 69.085 68.868 0.043 0.000 0.962 285 T HN 0.365 nan 8.240 nan 0.000 0.506 286 G N 1.517 110.380 108.800 0.104 0.000 2.179 286 G HA2 -0.216 3.755 3.960 0.017 0.000 0.220 286 G HA3 -0.216 3.755 3.960 0.017 0.000 0.220 286 G C -0.058 174.869 174.900 0.044 0.000 0.990 286 G CA -0.040 45.110 45.100 0.083 0.000 0.646 286 G HN 0.784 nan 8.290 nan 0.000 0.517 287 K N 0.658 121.076 120.400 0.029 0.000 2.326 287 K HA 0.585 4.915 4.320 0.017 0.000 0.275 287 K C -0.060 176.499 176.600 -0.069 0.000 1.018 287 K CA -0.314 55.928 56.287 -0.076 0.000 0.962 287 K CB 0.178 32.602 32.500 -0.127 0.000 0.953 287 K HN 0.249 nan 8.250 nan 0.000 0.475 288 I N 5.142 125.612 120.570 -0.167 0.000 2.439 288 I HA 0.227 4.407 4.170 0.017 0.000 0.283 288 I C -0.986 175.053 176.117 -0.129 0.000 1.023 288 I CA -0.859 60.412 61.300 -0.048 0.000 1.100 288 I CB 0.963 38.980 38.000 0.029 0.000 1.238 288 I HN 0.441 nan 8.210 nan 0.000 0.445 289 F N 4.801 124.852 119.950 0.167 0.000 2.411 289 F HA 0.439 4.976 4.527 0.017 0.000 0.350 289 F C 0.761 176.637 175.800 0.125 0.000 1.114 289 F CA -0.264 57.855 58.000 0.198 0.000 1.135 289 F CB 0.813 40.025 39.000 0.353 0.000 1.120 289 F HN 0.436 nan 8.300 nan 0.000 0.495 290 Q N 1.663 121.580 119.800 0.195 0.000 2.576 290 Q HA 0.936 5.287 4.340 0.017 0.000 0.249 290 Q C -1.069 174.842 176.000 -0.149 0.000 1.041 290 Q CA -1.531 54.269 55.803 -0.005 0.000 0.928 290 Q CB 2.396 31.092 28.738 -0.070 0.000 1.302 290 Q HN 0.762 nan 8.270 nan 0.000 0.504 291 A N 0.840 123.456 122.820 -0.340 0.000 2.585 291 A HA 0.335 4.666 4.320 0.017 0.000 0.299 291 A C -2.050 175.269 177.584 -0.441 0.000 1.047 291 A CA -0.784 50.889 52.037 -0.606 0.000 0.723 291 A CB 1.251 19.566 19.000 -1.142 0.000 1.275 291 A HN 0.609 nan 8.150 nan 0.000 0.408 292 D N 2.655 122.823 120.400 -0.386 0.000 2.453 292 D HA 0.432 5.083 4.640 0.017 0.000 0.238 292 D C -0.252 175.863 176.300 -0.308 0.000 1.088 292 D CA 0.022 53.857 54.000 -0.275 0.000 0.854 292 D CB 1.346 42.037 40.800 -0.182 0.000 1.076 292 D HN 0.510 nan 8.370 nan 0.000 0.533 293 L N 1.127 122.161 121.223 -0.314 0.000 2.380 293 L HA 0.213 4.563 4.340 0.017 0.000 0.273 293 L C 1.534 178.313 176.870 -0.151 0.000 1.138 293 L CA 0.023 54.620 54.840 -0.405 0.000 0.832 293 L CB 0.997 42.788 42.059 -0.446 0.000 1.124 293 L HN 0.312 nan 8.230 nan 0.000 0.454 294 T N 0.544 115.050 114.554 -0.080 0.000 3.075 294 T HA 0.391 4.751 4.350 0.017 0.000 0.251 294 T C 0.824 175.597 174.700 0.121 0.000 0.979 294 T CA 0.820 62.937 62.100 0.028 0.000 1.033 294 T CB 0.724 69.595 68.868 0.005 0.000 1.104 294 T HN 0.827 nan 8.240 nan 0.000 0.473 295 A N 0.476 123.422 122.820 0.210 0.000 3.421 295 A HA -0.030 4.300 4.320 0.017 0.000 0.196 295 A C 1.221 178.899 177.584 0.156 0.000 1.140 295 A CA 0.914 53.070 52.037 0.198 0.000 1.631 295 A CB -1.344 17.718 19.000 0.104 0.000 0.757 295 A HN 0.278 nan 8.150 nan 0.000 0.468 296 E N 0.557 120.823 120.200 0.110 0.000 2.150 296 E HA 0.386 4.746 4.350 0.017 0.000 0.193 296 E C 1.178 177.850 176.600 0.120 0.000 0.985 296 E CA 1.794 58.241 56.400 0.078 0.000 0.814 296 E CB 0.020 29.749 29.700 0.047 0.000 0.752 296 E HN 1.632 nan 8.360 nan 0.000 0.466 297 G N -1.622 107.284 108.800 0.178 0.000 2.337 297 G HA2 0.450 4.420 3.960 0.017 0.000 0.298 297 G HA3 0.450 4.420 3.960 0.017 0.000 0.298 297 G C -1.576 173.320 174.900 -0.007 0.000 1.335 297 G CA -0.553 44.676 45.100 0.215 0.000 0.875 297 G HN 0.228 nan 8.290 nan 0.000 0.579 298 A N -0.210 122.545 122.820 -0.107 0.000 2.290 298 A HA 0.772 5.102 4.320 0.017 0.000 0.310 298 A C 0.200 177.630 177.584 -0.258 0.000 1.202 298 A CA -0.075 51.726 52.037 -0.393 0.000 0.837 298 A CB 0.821 19.441 19.000 -0.634 0.000 1.139 298 A HN 1.074 nan 8.150 nan 0.000 0.509 299 T N 3.878 118.248 114.554 -0.307 0.000 2.947 299 T HA 0.420 4.780 4.350 0.017 0.000 0.337 299 T C -0.373 174.207 174.700 -0.201 0.000 1.139 299 T CA 0.088 62.101 62.100 -0.146 0.000 0.992 299 T CB -0.680 68.134 68.868 -0.090 0.000 1.043 299 T HN 0.389 nan 8.240 nan 0.000 0.498 300 F N 2.326 122.217 119.950 -0.098 0.000 2.539 300 F HA 0.348 4.885 4.527 0.017 0.000 0.340 300 F C 1.485 177.261 175.800 -0.039 0.000 1.185 300 F CA -0.140 57.810 58.000 -0.084 0.000 1.333 300 F CB 0.610 39.580 39.000 -0.050 0.000 1.152 300 F HN 0.242 nan 8.300 nan 0.000 0.602 301 R N 0.346 120.946 120.500 0.166 0.000 2.923 301 R HA 0.737 5.087 4.340 0.017 0.000 0.252 301 R C -0.908 175.459 176.300 0.112 0.000 1.130 301 R CA -1.397 54.756 56.100 0.089 0.000 1.043 301 R CB 1.376 31.687 30.300 0.019 0.000 1.205 301 R HN 0.673 nan 8.270 nan 0.000 0.495 302 A N 2.445 125.298 122.820 0.055 0.000 2.444 302 A HA 0.266 4.596 4.320 0.017 0.000 0.273 302 A C -2.088 175.492 177.584 -0.007 0.000 1.136 302 A CA -1.047 51.008 52.037 0.031 0.000 0.799 302 A CB -0.444 18.562 19.000 0.010 0.000 1.081 302 A HN 0.334 nan 8.150 nan 0.000 0.509 303 P HA 0.133 nan 4.420 nan 0.000 0.264 303 P C -0.717 176.497 177.300 -0.144 0.000 1.183 303 P CA 0.480 63.469 63.100 -0.185 0.000 0.763 303 P CB 0.303 31.773 31.700 -0.383 0.000 0.807 304 I N 2.950 123.438 120.570 -0.137 0.000 2.404 304 I HA 0.180 4.360 4.170 0.017 0.000 0.293 304 I C 0.498 176.554 176.117 -0.101 0.000 0.992 304 I CA -0.420 60.825 61.300 -0.092 0.000 1.149 304 I CB 1.289 39.255 38.000 -0.055 0.000 1.315 304 I HN 0.172 nan 8.210 nan 0.000 0.446 305 E N 4.464 124.614 120.200 -0.083 0.000 2.194 305 E HA 0.322 4.682 4.350 0.017 0.000 0.284 305 E C 0.470 177.039 176.600 -0.052 0.000 1.035 305 E CA -0.136 56.222 56.400 -0.069 0.000 0.836 305 E CB 1.751 31.414 29.700 -0.060 0.000 1.070 305 E HN 0.707 nan 8.360 nan 0.000 0.401 306 A N 4.789 127.590 122.820 -0.033 0.000 2.014 306 A HA 0.030 4.360 4.320 0.017 0.000 0.218 306 A C 0.950 178.507 177.584 -0.045 0.000 1.163 306 A CA 0.706 52.728 52.037 -0.026 0.000 0.652 306 A CB 0.192 19.197 19.000 0.008 0.000 0.808 306 A HN 0.513 nan 8.150 nan 0.000 0.449 307 L N -0.321 120.879 121.223 -0.039 0.000 2.322 307 L HA 0.395 4.746 4.340 0.017 0.000 0.269 307 L C 0.542 177.369 176.870 -0.072 0.000 1.012 307 L CA -0.710 54.091 54.840 -0.065 0.000 0.815 307 L CB 2.017 44.069 42.059 -0.012 0.000 1.295 307 L HN 0.249 nan 8.230 nan 0.000 0.438 308 T N -2.977 111.512 114.554 -0.107 0.000 2.882 308 T HA 0.146 4.506 4.350 0.017 0.000 0.287 308 T C 0.766 175.434 174.700 -0.053 0.000 0.992 308 T CA -0.571 61.477 62.100 -0.088 0.000 1.076 308 T CB 1.431 70.229 68.868 -0.116 0.000 0.961 308 T HN 0.707 nan 8.240 nan 0.000 0.490 309 E N 1.629 121.806 120.200 -0.038 0.000 2.273 309 E HA -0.166 4.195 4.350 0.017 0.000 0.198 309 E C 2.078 178.673 176.600 -0.008 0.000 1.002 309 E CA 1.438 57.827 56.400 -0.018 0.000 0.828 309 E CB -0.446 29.242 29.700 -0.020 0.000 0.747 309 E HN 0.855 nan 8.360 nan 0.000 0.491 310 A N 0.278 123.084 122.820 -0.023 0.000 1.930 310 A HA -0.116 4.215 4.320 0.017 0.000 0.215 310 A C 1.841 179.437 177.584 0.020 0.000 1.176 310 A CA 1.068 53.098 52.037 -0.011 0.000 0.632 310 A CB -0.151 18.828 19.000 -0.035 0.000 0.819 310 A HN 0.214 nan 8.150 nan 0.000 0.445 311 E N -0.175 120.012 120.200 -0.022 0.000 2.033 311 E HA -0.107 4.253 4.350 0.017 0.000 0.189 311 E C 2.156 178.899 176.600 0.238 0.000 0.979 311 E CA 0.777 57.192 56.400 0.025 0.000 0.802 311 E CB -0.190 29.318 29.700 -0.320 0.000 0.763 311 E HN 0.465 nan 8.360 nan 0.000 0.449 312 R N 0.646 121.213 120.500 0.112 0.000 2.249 312 R HA -0.091 4.259 4.340 0.017 0.000 0.230 312 R C 2.100 178.450 176.300 0.084 0.000 1.121 312 R CA 0.907 57.070 56.100 0.106 0.000 0.997 312 R CB -0.196 30.131 30.300 0.046 0.000 0.867 312 R HN 0.109 nan 8.270 nan 0.000 0.465 313 A N 0.519 123.387 122.820 0.079 0.000 2.016 313 A HA -0.088 4.242 4.320 0.017 0.000 0.217 313 A C 0.927 178.552 177.584 0.069 0.000 1.162 313 A CA 0.854 52.924 52.037 0.054 0.000 0.662 313 A CB 0.238 19.261 19.000 0.038 0.000 0.812 313 A HN 0.067 nan 8.150 nan 0.000 0.450 314 D N 0.314 120.795 120.400 0.136 0.000 3.088 314 D HA 0.216 4.867 4.640 0.017 0.000 0.310 314 D C -0.534 175.771 176.300 0.009 0.000 1.351 314 D CA -0.194 53.869 54.000 0.104 0.000 0.921 314 D CB -0.470 40.434 40.800 0.172 0.000 1.045 314 D HN 0.228 nan 8.370 nan 0.000 0.504 315 D N -0.269 120.125 120.400 -0.011 0.000 3.059 315 D HA -0.254 4.396 4.640 0.017 0.000 0.222 315 D C -0.478 175.741 176.300 -0.136 0.000 1.185 315 D CA 0.653 54.600 54.000 -0.088 0.000 0.904 315 D CB -1.292 39.416 40.800 -0.154 0.000 1.122 315 D HN 0.495 nan 8.370 nan 0.000 0.410 316 W N 1.035 122.307 121.300 -0.047 0.000 2.210 316 W HA 0.333 5.003 4.660 0.017 0.000 0.330 316 W C 1.422 177.924 176.519 -0.029 0.000 1.334 316 W CA 0.238 57.552 57.345 -0.052 0.000 1.227 316 W CB 0.602 30.016 29.460 -0.076 0.000 1.178 316 W HN -0.169 nan 8.180 nan 0.000 0.560 317 R N 3.275 123.884 120.500 0.181 0.000 2.663 317 R HA 0.296 4.646 4.340 0.017 0.000 0.267 317 R C -2.665 173.718 176.300 0.138 0.000 1.038 317 R CA -1.964 54.211 56.100 0.126 0.000 0.886 317 R CB 2.229 32.560 30.300 0.052 0.000 1.249 317 R HN 0.110 nan 8.270 nan 0.000 0.463 318 P HA 0.240 nan 4.420 nan 0.000 0.275 318 P C -0.746 176.604 177.300 0.082 0.000 1.228 318 P CA -0.182 62.988 63.100 0.117 0.000 0.786 318 P CB 1.411 33.176 31.700 0.108 0.000 0.927 319 G N -0.150 108.702 108.800 0.087 0.000 2.733 319 G HA2 0.667 4.637 3.960 0.017 0.000 0.297 319 G HA3 0.667 4.637 3.960 0.017 0.000 0.297 319 G C -0.598 174.340 174.900 0.063 0.000 1.422 319 G CA -0.246 44.895 45.100 0.068 0.000 0.942 319 G HN 0.800 nan 8.290 nan 0.000 0.510 320 G N -0.322 108.506 108.800 0.046 0.000 2.225 320 G HA2 0.018 3.988 3.960 0.017 0.000 0.203 320 G HA3 0.018 3.988 3.960 0.017 0.000 0.203 320 G C 0.136 175.066 174.900 0.052 0.000 1.335 320 G CA 0.307 45.451 45.100 0.073 0.000 1.183 320 G HN 0.972 nan 8.290 nan 0.000 0.488 321 W N 0.455 121.629 121.300 -0.210 0.000 4.389 321 W HA 0.415 5.092 4.660 0.028 0.000 0.235 321 W C 0.967 176.913 176.519 -0.956 0.000 3.208 321 W CA 0.801 57.857 57.345 -0.481 0.000 1.549 321 W CB 0.019 29.339 29.460 -0.233 0.000 2.019 321 W HN 0.590 nan 8.180 nan 0.000 0.401 322 Q N 2.432 121.989 119.800 -0.405 0.000 2.641 322 Q HA -0.004 4.346 4.340 0.017 0.000 0.225 322 Q C 0.180 176.176 176.000 -0.008 0.000 1.309 322 Q CA 0.335 56.048 55.803 -0.151 0.000 0.935 322 Q CB 0.353 29.199 28.738 0.181 0.000 1.557 322 Q HN 0.328 nan 8.270 nan 0.000 0.563 323 Q N 0.977 120.757 119.800 -0.033 0.000 2.360 323 Q HA 0.110 4.461 4.340 0.017 0.000 0.202 323 Q C -0.450 175.622 176.000 0.120 0.000 0.915 323 Q CA 0.411 56.249 55.803 0.057 0.000 0.943 323 Q CB 1.000 29.764 28.738 0.043 0.000 1.064 323 Q HN 0.379 nan 8.270 nan 0.000 0.511 324 T N 0.631 115.273 114.554 0.146 0.000 2.807 324 T HA 0.727 5.087 4.350 0.017 0.000 0.279 324 T C -0.821 174.019 174.700 0.233 0.000 0.993 324 T CA -0.709 61.501 62.100 0.184 0.000 0.970 324 T CB 1.636 70.597 68.868 0.154 0.000 0.950 324 T HN 0.128 nan 8.240 nan 0.000 0.441 325 A N 2.815 125.805 122.820 0.284 0.000 2.393 325 A HA 0.719 5.049 4.320 0.017 0.000 0.306 325 A C -1.805 176.055 177.584 0.459 0.000 1.050 325 A CA -0.756 51.465 52.037 0.306 0.000 0.724 325 A CB 1.256 20.354 19.000 0.164 0.000 1.248 325 A HN 0.819 nan 8.150 nan 0.000 0.424 326 Y N 3.271 123.722 120.300 0.251 0.000 2.332 326 Y HA 0.360 4.920 4.550 0.017 0.000 0.326 326 Y C -0.265 175.767 175.900 0.220 0.000 0.978 326 Y CA -0.743 57.499 58.100 0.237 0.000 1.205 326 Y CB 0.869 39.403 38.460 0.124 0.000 1.131 326 Y HN 0.782 nan 8.280 nan 0.000 0.462 327 H N 7.450 126.381 119.070 -0.231 0.000 2.911 327 H HA 0.215 4.781 4.556 0.017 0.000 0.273 327 H C 1.208 176.151 175.328 -0.642 0.000 1.157 327 H CA 0.307 56.195 56.048 -0.266 0.000 1.402 327 H CB 0.630 30.415 29.762 0.038 0.000 1.463 327 H HN 1.013 nan 8.280 nan 0.000 0.475 328 R N 2.936 122.909 120.500 -0.877 0.000 2.132 328 R HA -0.199 4.152 4.340 0.017 0.000 0.233 328 R C 2.107 178.191 176.300 -0.359 0.000 1.125 328 R CA 1.909 57.637 56.100 -0.621 0.000 0.914 328 R CB -0.192 29.931 30.300 -0.295 0.000 0.845 328 R HN 0.635 nan 8.270 nan 0.000 0.431 329 Q N 0.070 119.653 119.800 -0.361 0.000 2.248 329 Q HA -0.161 4.190 4.340 0.017 0.000 0.208 329 Q C 1.620 177.667 176.000 0.078 0.000 0.984 329 Q CA 2.183 57.932 55.803 -0.091 0.000 0.875 329 Q CB -0.131 28.586 28.738 -0.034 0.000 0.910 329 Q HN 0.366 nan 8.270 nan 0.000 0.433 330 S N -0.457 115.406 115.700 0.271 0.000 2.502 330 S HA -0.011 4.469 4.470 0.017 0.000 0.215 330 S C -0.089 174.562 174.600 0.085 0.000 1.009 330 S CA 0.661 58.989 58.200 0.213 0.000 0.908 330 S CB 0.109 63.398 63.200 0.148 0.000 0.801 330 S HN 0.523 nan 8.310 nan 0.000 0.505 331 D N 0.884 121.287 120.400 0.004 0.000 2.800 331 D HA -0.145 4.505 4.640 0.017 0.000 0.232 331 D C -0.174 176.183 176.300 0.094 0.000 1.137 331 D CA 0.688 54.725 54.000 0.062 0.000 0.718 331 D CB -0.988 39.886 40.800 0.123 0.000 1.084 331 D HN 0.459 nan 8.370 nan 0.000 0.432 332 R N -0.184 120.324 120.500 0.014 0.000 2.720 332 R HA 0.790 5.140 4.340 0.017 0.000 0.272 332 R C 0.089 176.418 176.300 0.048 0.000 0.991 332 R CA -0.936 55.147 56.100 -0.028 0.000 1.010 332 R CB 1.421 31.620 30.300 -0.168 0.000 1.141 332 R HN 0.141 nan 8.270 nan 0.000 0.494 333 I N 1.933 122.444 120.570 -0.099 0.000 2.509 333 I HA 0.339 4.520 4.170 0.017 0.000 0.293 333 I C -1.280 174.710 176.117 -0.213 0.000 1.020 333 I CA -0.889 60.445 61.300 0.057 0.000 1.088 333 I CB 1.627 39.703 38.000 0.128 0.000 1.267 333 I HN 0.431 nan 8.210 nan 0.000 0.430 334 Y N 6.156 126.518 120.300 0.104 0.000 2.350 334 Y HA 0.648 5.209 4.550 0.018 0.000 0.338 334 Y C -0.635 175.315 175.900 0.085 0.000 0.961 334 Y CA -0.947 57.195 58.100 0.069 0.000 1.100 334 Y CB 1.713 40.205 38.460 0.052 0.000 1.179 334 Y HN 0.322 nan 8.280 nan 0.000 0.454 335 L N 3.946 125.283 121.223 0.189 0.000 2.409 335 L HA 0.550 4.900 4.340 0.017 0.000 0.272 335 L C -1.373 175.586 176.870 0.148 0.000 0.980 335 L CA -0.575 54.358 54.840 0.154 0.000 0.826 335 L CB 1.539 43.669 42.059 0.117 0.000 1.268 335 L HN 0.707 nan 8.230 nan 0.000 0.407 336 L N 6.043 127.353 121.223 0.146 0.000 2.410 336 L HA 0.604 4.954 4.340 0.017 0.000 0.273 336 L C -0.585 176.392 176.870 0.177 0.000 1.152 336 L CA -0.160 54.771 54.840 0.152 0.000 0.855 336 L CB 1.058 43.191 42.059 0.124 0.000 1.129 336 L HN 0.680 nan 8.230 nan 0.000 0.463 337 V N 1.008 121.072 119.914 0.250 0.000 3.242 337 V HA 0.742 4.873 4.120 0.017 0.000 0.298 337 V C -1.449 174.912 176.094 0.445 0.000 1.352 337 V CA -0.809 61.673 62.300 0.303 0.000 1.052 337 V CB 2.277 34.290 31.823 0.317 0.000 1.101 337 V HN 0.765 nan 8.190 nan 0.000 0.446 338 D N 0.096 120.687 120.400 0.319 0.000 2.725 338 D HA 0.303 4.953 4.640 0.017 0.000 0.292 338 D C -1.469 174.567 176.300 -0.441 0.000 1.288 338 D CA -0.415 53.612 54.000 0.043 0.000 0.784 338 D CB 2.223 43.120 40.800 0.162 0.000 1.308 338 D HN 0.816 nan 8.370 nan 0.000 0.429 339 Q N 1.215 120.493 119.800 -0.870 0.000 2.314 339 Q HA 0.497 4.847 4.340 0.017 0.000 0.257 339 Q C -0.108 175.692 176.000 -0.335 0.000 0.975 339 Q CA -0.194 55.136 55.803 -0.789 0.000 0.933 339 Q CB 1.541 29.707 28.738 -0.952 0.000 1.195 339 Q HN 0.275 nan 8.270 nan 0.000 0.426 340 R N 0.063 120.441 120.500 -0.203 0.000 2.817 340 R HA 0.479 4.830 4.340 0.017 0.000 0.268 340 R C -1.276 174.994 176.300 -0.051 0.000 1.027 340 R CA -1.047 55.002 56.100 -0.085 0.000 0.928 340 R CB 0.833 31.120 30.300 -0.022 0.000 1.228 340 R HN 0.400 nan 8.270 nan 0.000 0.469 341 D N -0.249 120.151 120.400 0.000 0.000 2.357 341 D HA -0.043 4.607 4.640 0.017 0.000 0.242 341 D C 0.766 177.068 176.300 0.002 0.000 1.153 341 D CA -0.153 53.858 54.000 0.019 0.000 0.918 341 D CB 1.160 42.011 40.800 0.084 0.000 1.181 341 D HN 0.678 nan 8.370 nan 0.000 0.435 342 E N 0.789 120.933 120.200 -0.092 0.000 2.268 342 E HA -0.123 4.237 4.350 0.017 0.000 0.195 342 E C 0.499 176.904 176.600 -0.325 0.000 0.995 342 E CA 0.730 56.963 56.400 -0.278 0.000 0.836 342 E CB -0.186 29.215 29.700 -0.498 0.000 0.763 342 E HN 0.597 nan 8.360 nan 0.000 0.491 343 W N 0.746 122.150 121.300 0.174 0.000 2.937 343 W HA 0.355 5.025 4.660 0.016 0.000 0.435 343 W C 0.280 176.997 176.519 0.329 0.000 0.912 343 W CA -0.880 56.631 57.345 0.277 0.000 2.209 343 W CB 0.971 30.546 29.460 0.191 0.000 1.144 343 W HN -0.218 nan 8.180 nan 0.000 0.762 344 K N 0.846 121.516 120.400 0.449 0.000 2.934 344 K HA 0.059 4.390 4.320 0.017 0.000 0.210 344 K C 1.040 177.766 176.600 0.210 0.000 1.122 344 K CA -0.028 56.416 56.287 0.262 0.000 1.033 344 K CB -0.219 32.375 32.500 0.157 0.000 0.779 344 K HN 0.390 nan 8.250 nan 0.000 0.459 345 H N -0.859 118.261 119.070 0.083 0.000 2.563 345 H HA 0.127 4.694 4.556 0.019 0.000 0.272 345 H C 0.498 175.818 175.328 -0.014 0.000 1.005 345 H CA 0.361 56.385 56.048 -0.039 0.000 1.171 345 H CB 0.254 29.853 29.762 -0.272 0.000 1.351 345 H HN 0.055 nan 8.280 nan 0.000 0.602 346 K N 0.126 120.441 120.400 -0.142 0.000 2.373 346 K HA 0.375 4.706 4.320 0.017 0.000 0.200 346 K C 0.912 177.547 176.600 0.058 0.000 1.054 346 K CA 0.198 56.461 56.287 -0.040 0.000 1.065 346 K CB 1.122 33.593 32.500 -0.050 0.000 0.886 346 K HN 0.204 nan 8.250 nan 0.000 0.546 347 A N 1.562 124.412 122.820 0.050 0.000 2.387 347 A HA 0.505 4.836 4.320 0.017 0.000 0.251 347 A C 0.361 177.992 177.584 0.077 0.000 1.113 347 A CA -0.006 52.070 52.037 0.065 0.000 0.794 347 A CB 0.060 19.096 19.000 0.061 0.000 1.069 347 A HN 0.273 nan 8.150 nan 0.000 0.506 348 A N -0.275 122.590 122.820 0.075 0.000 2.272 348 A HA 0.622 4.953 4.320 0.017 0.000 0.275 348 A C 0.488 178.127 177.584 0.091 0.000 1.096 348 A CA 0.029 52.117 52.037 0.085 0.000 0.822 348 A CB 0.217 19.264 19.000 0.079 0.000 1.088 348 A HN 0.923 nan 8.150 nan 0.000 0.495 349 S N -1.418 114.346 115.700 0.106 0.000 2.599 349 S HA 0.558 5.038 4.470 0.017 0.000 0.294 349 S C 0.288 174.954 174.600 0.109 0.000 1.094 349 S CA -0.680 57.606 58.200 0.144 0.000 0.931 349 S CB 1.642 64.949 63.200 0.177 0.000 1.093 349 S HN 0.608 nan 8.310 nan 0.000 0.488 350 R N 0.120 120.696 120.500 0.125 0.000 2.543 350 R HA 0.356 4.707 4.340 0.017 0.000 0.323 350 R C -1.159 174.760 176.300 -0.634 0.000 1.002 350 R CA 0.178 56.140 56.100 -0.231 0.000 1.106 350 R CB 0.291 30.377 30.300 -0.357 0.000 1.280 350 R HN 0.371 nan 8.270 nan 0.000 0.549 351 F N -0.828 119.182 119.950 0.098 0.000 2.626 351 F HA 0.495 5.032 4.527 0.018 0.000 0.311 351 F C -0.428 175.409 175.800 0.061 0.000 1.088 351 F CA -1.364 56.687 58.000 0.084 0.000 0.949 351 F CB 1.676 40.779 39.000 0.172 0.000 1.322 351 F HN -0.434 nan 8.300 nan 0.000 0.461 352 V N 2.315 122.342 119.914 0.188 0.000 2.638 352 V HA 0.662 4.792 4.120 0.017 0.000 0.306 352 V C -0.919 175.233 176.094 0.097 0.000 1.052 352 V CA -0.983 61.395 62.300 0.129 0.000 0.885 352 V CB 2.077 33.942 31.823 0.070 0.000 0.999 352 V HN 0.670 nan 8.190 nan 0.000 0.424 353 V N 3.312 123.268 119.914 0.070 0.000 2.472 353 V HA 0.861 4.992 4.120 0.017 0.000 0.290 353 V C -0.405 175.652 176.094 -0.062 0.000 1.037 353 V CA -0.593 61.700 62.300 -0.012 0.000 0.908 353 V CB 1.493 33.291 31.823 -0.041 0.000 0.985 353 V HN 0.522 nan 8.190 nan 0.000 0.454 354 V N 5.787 125.616 119.914 -0.142 0.000 2.628 354 V HA 0.847 4.977 4.120 0.017 0.000 0.306 354 V C -0.258 175.699 176.094 -0.229 0.000 1.045 354 V CA -0.479 61.632 62.300 -0.316 0.000 0.905 354 V CB 1.140 32.738 31.823 -0.376 0.000 0.997 354 V HN 1.151 nan 8.190 nan 0.000 0.436 355 L N 0.699 121.779 121.223 -0.237 0.000 2.671 355 L HA 0.671 5.021 4.340 0.017 0.000 0.259 355 L C -0.649 176.155 176.870 -0.111 0.000 1.021 355 L CA -0.765 53.990 54.840 -0.141 0.000 0.871 355 L CB 1.910 43.911 42.059 -0.096 0.000 1.472 355 L HN 0.389 nan 8.230 nan 0.000 0.410 356 N N 0.778 119.435 118.700 -0.071 0.000 2.452 356 N HA 0.269 5.019 4.740 0.017 0.000 0.266 356 N C 0.863 176.372 175.510 -0.002 0.000 1.175 356 N CA 0.723 53.752 53.050 -0.035 0.000 0.945 356 N CB 1.979 40.448 38.487 -0.031 0.000 1.063 356 N HN 0.966 nan 8.380 nan 0.000 0.472 357 A N 3.447 126.295 122.820 0.046 0.000 2.121 357 A HA -0.109 4.221 4.320 0.017 0.000 0.218 357 A C 1.809 179.414 177.584 0.034 0.000 1.154 357 A CA 1.196 53.277 52.037 0.073 0.000 0.679 357 A CB -0.098 19.022 19.000 0.199 0.000 0.795 357 A HN 0.854 nan 8.150 nan 0.000 0.458 358 E N -1.027 119.188 120.200 0.025 0.000 2.244 358 E HA -0.071 4.290 4.350 0.017 0.000 0.196 358 E C 1.982 178.580 176.600 -0.002 0.000 0.939 358 E CA 1.090 57.497 56.400 0.011 0.000 0.884 358 E CB 0.228 29.937 29.700 0.015 0.000 0.850 358 E HN 0.635 nan 8.360 nan 0.000 0.481 359 T N -3.701 110.849 114.554 -0.008 0.000 3.040 359 T HA 0.251 4.612 4.350 0.017 0.000 0.252 359 T C 1.578 176.263 174.700 -0.024 0.000 1.064 359 T CA 0.715 62.806 62.100 -0.017 0.000 1.110 359 T CB 0.592 69.448 68.868 -0.019 0.000 0.921 359 T HN 0.280 nan 8.240 nan 0.000 0.480 360 G N 1.312 110.096 108.800 -0.026 0.000 2.159 360 G HA2 -0.248 3.723 3.960 0.017 0.000 0.256 360 G HA3 -0.248 3.723 3.960 0.017 0.000 0.256 360 G C -0.164 174.709 174.900 -0.046 0.000 0.977 360 G CA 0.271 45.349 45.100 -0.035 0.000 0.652 360 G HN 0.838 nan 8.290 nan 0.000 0.531 361 E N 0.569 120.742 120.200 -0.045 0.000 2.289 361 E HA 0.383 4.744 4.350 0.017 0.000 0.278 361 E C 0.772 177.333 176.600 -0.066 0.000 1.032 361 E CA -0.771 55.598 56.400 -0.053 0.000 0.854 361 E CB 0.454 30.128 29.700 -0.045 0.000 1.046 361 E HN 0.407 nan 8.360 nan 0.000 0.409 362 R N 4.262 124.717 120.500 -0.075 0.000 2.570 362 R HA 0.044 4.394 4.340 0.017 0.000 0.277 362 R C 0.772 177.020 176.300 -0.087 0.000 1.039 362 R CA 0.312 56.358 56.100 -0.090 0.000 1.065 362 R CB 0.413 30.654 30.300 -0.100 0.000 0.964 362 R HN 0.665 nan 8.270 nan 0.000 0.428 363 I N 1.755 122.264 120.570 -0.103 0.000 3.616 363 I HA 0.184 4.365 4.170 0.017 0.000 0.296 363 I C 0.424 176.489 176.117 -0.087 0.000 1.226 363 I CA -0.085 61.157 61.300 -0.096 0.000 1.394 363 I CB 0.195 38.123 38.000 -0.119 0.000 1.171 363 I HN 0.590 nan 8.210 nan 0.000 0.442 364 N N 0.766 119.409 118.700 -0.096 0.000 3.348 364 N HA 0.225 4.976 4.740 0.017 0.000 0.233 364 N C -1.695 173.774 175.510 -0.068 0.000 1.440 364 N CA -0.558 52.450 53.050 -0.071 0.000 0.887 364 N CB 1.934 40.389 38.487 -0.054 0.000 1.410 364 N HN -0.117 nan 8.380 nan 0.000 0.502 365 K N 2.401 122.776 120.400 -0.042 0.000 2.705 365 K HA 0.436 4.767 4.320 0.017 0.000 0.238 365 K C -0.922 175.702 176.600 0.038 0.000 0.996 365 K CA -0.388 55.888 56.287 -0.019 0.000 1.007 365 K CB 0.300 32.758 32.500 -0.071 0.000 1.206 365 K HN 0.504 nan 8.250 nan 0.000 0.488 366 I N 3.024 123.615 120.570 0.036 0.000 2.529 366 I HA 0.098 4.279 4.170 0.017 0.000 0.284 366 I C 0.135 176.258 176.117 0.010 0.000 1.082 366 I CA -0.189 61.113 61.300 0.002 0.000 1.406 366 I CB 1.116 39.072 38.000 -0.073 0.000 1.405 366 I HN 0.485 nan 8.210 nan 0.000 0.548 367 E N 6.274 126.451 120.200 -0.038 0.000 2.073 367 E HA 0.234 4.594 4.350 0.017 0.000 0.269 367 E C 0.501 176.969 176.600 -0.220 0.000 0.917 367 E CA -0.337 55.959 56.400 -0.174 0.000 0.757 367 E CB 1.457 31.116 29.700 -0.068 0.000 1.111 367 E HN 0.568 nan 8.360 nan 0.000 0.410 368 L N 1.888 122.919 121.223 -0.320 0.000 2.046 368 L HA -0.082 4.269 4.340 0.017 0.000 0.208 368 L C 1.658 178.436 176.870 -0.155 0.000 1.077 368 L CA 1.283 56.015 54.840 -0.180 0.000 0.747 368 L CB -0.452 41.514 42.059 -0.153 0.000 0.896 368 L HN 0.915 nan 8.230 nan 0.000 0.432 369 G N -1.170 107.397 108.800 -0.388 0.000 2.157 369 G HA2 -0.192 3.779 3.960 0.017 0.000 0.239 369 G HA3 -0.192 3.779 3.960 0.017 0.000 0.239 369 G C 0.078 174.385 174.900 -0.987 0.000 0.982 369 G CA -0.025 44.702 45.100 -0.623 0.000 0.650 369 G HN 0.501 nan 8.290 nan 0.000 0.527 370 H N -0.590 118.391 119.070 -0.149 0.000 3.037 370 H HA 0.340 4.907 4.556 0.019 0.000 0.355 370 H C -0.920 174.377 175.328 -0.052 0.000 1.263 370 H CA -0.913 55.071 56.048 -0.107 0.000 1.129 370 H CB 0.938 30.592 29.762 -0.179 0.000 1.861 370 H HN 0.148 nan 8.280 nan 0.000 0.546 371 E N 2.045 122.319 120.200 0.124 0.000 2.220 371 E HA 0.164 4.524 4.350 0.017 0.000 0.272 371 E C 0.162 176.836 176.600 0.125 0.000 1.099 371 E CA -0.010 56.444 56.400 0.090 0.000 0.907 371 E CB 0.720 30.467 29.700 0.078 0.000 1.022 371 E HN 0.261 nan 8.360 nan 0.000 0.428 372 I N 2.216 122.854 120.570 0.113 0.000 2.693 372 I HA 0.189 4.369 4.170 0.017 0.000 0.303 372 I C 0.966 177.150 176.117 0.112 0.000 1.025 372 I CA -0.364 61.015 61.300 0.131 0.000 1.086 372 I CB 1.788 39.873 38.000 0.142 0.000 1.268 372 I HN 0.409 nan 8.210 nan 0.000 0.440 373 D N 1.584 122.051 120.400 0.112 0.000 2.457 373 D HA 0.123 4.773 4.640 0.017 0.000 0.254 373 D C -0.096 176.289 176.300 0.141 0.000 1.097 373 D CA 0.543 54.616 54.000 0.122 0.000 0.870 373 D CB 1.358 42.221 40.800 0.105 0.000 1.253 373 D HN 0.366 nan 8.370 nan 0.000 0.500 374 S N 0.285 116.063 115.700 0.130 0.000 2.564 374 S HA 0.672 5.152 4.470 0.017 0.000 0.274 374 S C -0.362 174.320 174.600 0.136 0.000 1.124 374 S CA -0.773 57.509 58.200 0.137 0.000 0.869 374 S CB 2.621 65.919 63.200 0.163 0.000 1.105 374 S HN 0.207 nan 8.310 nan 0.000 0.472 375 I N -0.439 120.214 120.570 0.138 0.000 3.191 375 I HA 0.827 5.007 4.170 0.017 0.000 0.313 375 I C -1.194 175.013 176.117 0.149 0.000 1.193 375 I CA -0.701 60.684 61.300 0.141 0.000 0.968 375 I CB 2.416 40.479 38.000 0.104 0.000 1.262 375 I HN 0.600 nan 8.210 nan 0.000 0.456 376 N N 0.511 119.291 118.700 0.132 0.000 3.951 376 N HA 0.559 5.309 4.740 0.017 0.000 0.222 376 N C -1.882 173.629 175.510 0.002 0.000 1.352 376 N CA -0.053 53.071 53.050 0.125 0.000 0.852 376 N CB 2.253 40.871 38.487 0.218 0.000 1.444 376 N HN 0.915 nan 8.380 nan 0.000 0.473 377 V N -1.222 118.649 119.914 -0.071 0.000 3.102 377 V HA 0.861 4.991 4.120 0.017 0.000 0.312 377 V C 0.024 176.079 176.094 -0.065 0.000 1.135 377 V CA -0.629 61.517 62.300 -0.257 0.000 1.022 377 V CB 1.284 32.863 31.823 -0.407 0.000 1.056 377 V HN 0.788 nan 8.190 nan 0.000 0.436 378 S N 1.531 117.153 115.700 -0.130 0.000 2.565 378 S HA 0.367 4.848 4.470 0.017 0.000 0.274 378 S C 0.360 175.002 174.600 0.071 0.000 1.309 378 S CA -0.611 57.621 58.200 0.054 0.000 1.043 378 S CB 1.388 64.619 63.200 0.053 0.000 0.939 378 S HN 0.789 nan 8.310 nan 0.000 0.504 379 Q N 1.359 121.184 119.800 0.042 0.000 2.444 379 Q HA 0.046 4.397 4.340 0.017 0.000 0.206 379 Q C 0.286 176.303 176.000 0.027 0.000 0.948 379 Q CA 0.238 55.997 55.803 -0.073 0.000 0.946 379 Q CB -0.599 28.073 28.738 -0.111 0.000 1.027 379 Q HN 0.899 nan 8.270 nan 0.000 0.513 380 D N -0.604 119.852 120.400 0.093 0.000 2.362 380 D HA 0.030 4.681 4.640 0.017 0.000 0.238 380 D C 0.885 177.279 176.300 0.156 0.000 1.212 380 D CA 0.438 54.494 54.000 0.093 0.000 0.902 380 D CB 0.809 41.651 40.800 0.070 0.000 1.180 380 D HN -0.058 nan 8.370 nan 0.000 0.445 381 A N 1.069 123.952 122.820 0.105 0.000 2.024 381 A HA -0.205 4.125 4.320 0.017 0.000 0.220 381 A C 1.083 178.693 177.584 0.044 0.000 1.164 381 A CA 1.159 53.254 52.037 0.095 0.000 0.643 381 A CB -0.470 18.562 19.000 0.054 0.000 0.806 381 A HN 0.690 nan 8.150 nan 0.000 0.451 382 E N 0.841 121.058 120.200 0.029 0.000 3.312 382 E HA 0.197 4.557 4.350 0.017 0.000 0.215 382 E C -2.639 173.951 176.600 -0.017 0.000 1.160 382 E CA -2.324 54.070 56.400 -0.009 0.000 1.267 382 E CB 0.388 30.087 29.700 -0.002 0.000 1.361 382 E HN 0.451 nan 8.360 nan 0.000 0.433 383 P HA -0.114 nan 4.420 nan 0.000 0.268 383 P C -0.304 176.924 177.300 -0.120 0.000 1.189 383 P CA 0.545 63.615 63.100 -0.048 0.000 0.771 383 P CB 1.150 32.812 31.700 -0.064 0.000 0.822 384 L N 1.299 122.392 121.223 -0.216 0.000 2.330 384 L HA 0.484 4.835 4.340 0.017 0.000 0.271 384 L C 0.309 176.874 176.870 -0.508 0.000 1.013 384 L CA -1.293 53.361 54.840 -0.310 0.000 0.816 384 L CB 1.581 43.424 42.059 -0.359 0.000 1.287 384 L HN 0.264 nan 8.230 nan 0.000 0.435 385 L N 2.059 123.074 121.223 -0.346 0.000 2.280 385 L HA 0.445 4.796 4.340 0.017 0.000 0.287 385 L C -1.210 175.563 176.870 -0.161 0.000 1.023 385 L CA 0.025 54.683 54.840 -0.303 0.000 0.819 385 L CB 0.584 42.557 42.059 -0.144 0.000 1.212 385 L HN 0.207 nan 8.230 nan 0.000 0.420 386 Y N 4.337 124.670 120.300 0.056 0.000 2.327 386 Y HA 0.674 5.236 4.550 0.020 0.000 0.336 386 Y C 0.455 176.435 175.900 0.134 0.000 1.035 386 Y CA -0.735 57.427 58.100 0.103 0.000 1.165 386 Y CB 1.408 39.896 38.460 0.045 0.000 1.181 386 Y HN 0.732 nan 8.280 nan 0.000 0.494 387 A N 4.804 127.863 122.820 0.399 0.000 2.340 387 A HA 0.649 4.980 4.320 0.017 0.000 0.297 387 A C -1.650 176.097 177.584 0.272 0.000 1.195 387 A CA -0.625 51.612 52.037 0.333 0.000 0.769 387 A CB 0.529 19.809 19.000 0.467 0.000 1.163 387 A HN 0.669 nan 8.150 nan 0.000 0.472 388 L N 2.785 124.109 121.223 0.168 0.000 2.329 388 L HA 0.775 5.126 4.340 0.017 0.000 0.279 388 L C 0.112 177.025 176.870 0.072 0.000 1.014 388 L CA 0.078 54.961 54.840 0.071 0.000 0.814 388 L CB 2.064 44.137 42.059 0.024 0.000 1.257 388 L HN 0.545 nan 8.230 nan 0.000 0.424 389 S N 3.711 119.429 115.700 0.030 0.000 2.594 389 S HA 0.637 5.117 4.470 0.017 0.000 0.322 389 S C 0.867 175.453 174.600 -0.023 0.000 1.085 389 S CA -0.063 58.159 58.200 0.037 0.000 1.116 389 S CB 1.214 64.462 63.200 0.081 0.000 0.979 389 S HN 0.926 nan 8.310 nan 0.000 0.465 390 A N 4.362 127.164 122.820 -0.029 0.000 2.066 390 A HA 0.198 4.528 4.320 0.017 0.000 0.218 390 A C 2.008 179.590 177.584 -0.003 0.000 1.157 390 A CA 1.371 53.370 52.037 -0.063 0.000 0.670 390 A CB -1.042 17.890 19.000 -0.113 0.000 0.804 390 A HN 1.028 nan 8.150 nan 0.000 0.453 391 G N -0.494 108.317 108.800 0.018 0.000 2.422 391 G HA2 -0.092 3.878 3.960 0.017 0.000 0.218 391 G HA3 -0.092 3.878 3.960 0.017 0.000 0.218 391 G C 1.420 176.327 174.900 0.011 0.000 1.140 391 G CA 1.827 46.943 45.100 0.026 0.000 0.775 391 G HN 0.780 nan 8.290 nan 0.000 0.545 392 T N -3.335 111.215 114.554 -0.006 0.000 3.091 392 T HA 0.293 4.654 4.350 0.017 0.000 0.277 392 T C 0.727 175.380 174.700 -0.078 0.000 0.996 392 T CA 0.244 62.327 62.100 -0.029 0.000 0.897 392 T CB 0.240 69.100 68.868 -0.014 0.000 1.109 392 T HN 0.175 nan 8.240 nan 0.000 0.534 393 Q N 1.224 120.971 119.800 -0.089 0.000 2.434 393 Q HA -0.126 4.224 4.340 0.017 0.000 0.299 393 Q C -0.516 175.354 176.000 -0.216 0.000 1.286 393 Q CA 1.108 56.825 55.803 -0.143 0.000 0.872 393 Q CB -2.659 26.003 28.738 -0.127 0.000 1.193 393 Q HN 0.621 nan 8.270 nan 0.000 0.466 394 T N 0.108 114.526 114.554 -0.228 0.000 2.848 394 T HA 0.640 5.001 4.350 0.017 0.000 0.285 394 T C -0.721 173.724 174.700 -0.425 0.000 0.995 394 T CA -0.813 61.074 62.100 -0.354 0.000 0.970 394 T CB 1.351 69.974 68.868 -0.409 0.000 0.976 394 T HN 0.264 nan 8.240 nan 0.000 0.441 395 L N 4.067 125.034 121.223 -0.426 0.000 2.307 395 L HA 0.514 4.864 4.340 0.017 0.000 0.282 395 L C -0.697 175.918 176.870 -0.425 0.000 1.051 395 L CA -0.157 54.495 54.840 -0.314 0.000 0.804 395 L CB 0.538 42.465 42.059 -0.221 0.000 1.197 395 L HN 0.616 nan 8.230 nan 0.000 0.431 396 H N 6.178 125.227 119.070 -0.037 0.000 2.469 396 H HA 0.514 5.082 4.556 0.019 0.000 0.342 396 H C -0.836 174.462 175.328 -0.049 0.000 1.115 396 H CA -0.416 55.561 56.048 -0.119 0.000 1.204 396 H CB 1.879 31.575 29.762 -0.109 0.000 1.492 396 H HN 0.563 nan 8.280 nan 0.000 0.499 397 I N 4.131 124.640 120.570 -0.101 0.000 2.418 397 I HA 0.221 4.401 4.170 0.017 0.000 0.287 397 I C -0.913 175.081 176.117 -0.204 0.000 1.008 397 I CA -0.714 60.587 61.300 0.002 0.000 1.104 397 I CB 0.967 39.020 38.000 0.088 0.000 1.264 397 I HN 0.351 nan 8.210 nan 0.000 0.438 398 Y N 2.853 123.163 120.300 0.016 0.000 2.587 398 Y HA 0.330 4.890 4.550 0.016 0.000 0.337 398 Y C 0.223 176.096 175.900 -0.046 0.000 1.065 398 Y CA -1.330 56.768 58.100 -0.004 0.000 1.126 398 Y CB 0.840 39.302 38.460 0.003 0.000 1.279 398 Y HN 0.455 nan 8.280 nan 0.000 0.489 399 D N 0.985 121.474 120.400 0.148 0.000 2.317 399 D HA 0.202 4.852 4.640 0.017 0.000 0.252 399 D C 0.777 177.110 176.300 0.054 0.000 1.174 399 D CA 0.255 54.290 54.000 0.059 0.000 0.866 399 D CB 1.772 42.597 40.800 0.043 0.000 1.127 399 D HN 0.775 nan 8.370 nan 0.000 0.467 400 A N 4.391 127.211 122.820 0.001 0.000 1.917 400 A HA -0.155 4.175 4.320 0.017 0.000 0.219 400 A C 2.117 179.726 177.584 0.041 0.000 1.182 400 A CA 2.113 54.155 52.037 0.009 0.000 0.633 400 A CB -0.553 18.417 19.000 -0.049 0.000 0.819 400 A HN 0.705 nan 8.150 nan 0.000 0.448 401 A N -0.748 122.078 122.820 0.010 0.000 1.872 401 A HA -0.034 4.296 4.320 0.017 0.000 0.214 401 A C 2.403 179.994 177.584 0.012 0.000 1.187 401 A CA 2.398 54.436 52.037 0.002 0.000 0.614 401 A CB -1.098 17.894 19.000 -0.013 0.000 0.826 401 A HN 0.782 nan 8.150 nan 0.000 0.442 402 T N -4.702 109.866 114.554 0.023 0.000 3.051 402 T HA 0.381 4.742 4.350 0.017 0.000 0.255 402 T C 1.485 176.211 174.700 0.044 0.000 1.085 402 T CA 1.165 63.282 62.100 0.028 0.000 1.109 402 T CB -0.016 68.870 68.868 0.029 0.000 0.921 402 T HN 1.718 nan 8.240 nan 0.000 0.488 403 G N 2.254 111.093 108.800 0.064 0.000 2.143 403 G HA2 -0.271 3.699 3.960 0.017 0.000 0.248 403 G HA3 -0.271 3.699 3.960 0.017 0.000 0.248 403 G C -0.175 174.828 174.900 0.172 0.000 0.991 403 G CA 0.359 45.501 45.100 0.071 0.000 0.689 403 G HN 1.064 nan 8.290 nan 0.000 0.522 404 E N 0.078 120.386 120.200 0.181 0.000 2.248 404 E HA 0.592 4.953 4.350 0.017 0.000 0.272 404 E C -0.224 176.492 176.600 0.193 0.000 1.008 404 E CA -0.850 55.655 56.400 0.176 0.000 0.856 404 E CB 1.326 31.073 29.700 0.079 0.000 1.120 404 E HN 0.298 nan 8.360 nan 0.000 0.397 405 E N 2.869 123.101 120.200 0.054 0.000 2.259 405 E HA 0.094 4.454 4.350 0.017 0.000 0.281 405 E C 0.346 176.862 176.600 -0.141 0.000 1.037 405 E CA -0.199 56.038 56.400 -0.272 0.000 0.854 405 E CB 0.813 30.303 29.700 -0.349 0.000 1.051 405 E HN 0.632 nan 8.360 nan 0.000 0.409 406 L N 4.450 125.582 121.223 -0.151 0.000 2.316 406 L HA 0.238 4.589 4.340 0.017 0.000 0.207 406 L C 0.925 177.751 176.870 -0.073 0.000 1.070 406 L CA 0.232 55.027 54.840 -0.074 0.000 0.820 406 L CB -0.086 41.947 42.059 -0.042 0.000 0.992 406 L HN 0.522 nan 8.230 nan 0.000 0.466 407 R N -0.535 119.905 120.500 -0.099 0.000 2.709 407 R HA 0.492 4.842 4.340 0.017 0.000 0.270 407 R C -1.404 174.841 176.300 -0.093 0.000 1.038 407 R CA -0.609 55.446 56.100 -0.076 0.000 0.872 407 R CB 1.218 31.485 30.300 -0.056 0.000 1.259 407 R HN -0.053 nan 8.270 nan 0.000 0.473 408 S N 0.168 115.807 115.700 -0.101 0.000 2.599 408 S HA 0.786 5.266 4.470 0.017 0.000 0.294 408 S C -0.761 173.721 174.600 -0.196 0.000 1.094 408 S CA -0.815 57.276 58.200 -0.183 0.000 0.931 408 S CB 2.257 65.333 63.200 -0.207 0.000 1.093 408 S HN 0.410 nan 8.310 nan 0.000 0.488 409 V N 2.767 122.522 119.914 -0.264 0.000 2.488 409 V HA 0.450 4.580 4.120 0.017 0.000 0.293 409 V C -0.864 175.047 176.094 -0.305 0.000 1.027 409 V CA -0.663 61.492 62.300 -0.242 0.000 0.862 409 V CB 1.221 32.910 31.823 -0.222 0.000 1.008 409 V HN 1.096 nan 8.190 nan 0.000 0.428 410 D N 3.000 123.241 120.400 -0.265 0.000 2.588 410 D HA 0.326 4.976 4.640 0.017 0.000 0.268 410 D C 0.155 176.285 176.300 -0.283 0.000 1.176 410 D CA -0.739 53.099 54.000 -0.271 0.000 1.080 410 D CB 0.760 41.438 40.800 -0.204 0.000 1.186 410 D HN 0.441 nan 8.370 nan 0.000 0.619 411 Q N -1.274 118.382 119.800 -0.239 0.000 2.475 411 Q HA -0.157 4.194 4.340 0.017 0.000 0.280 411 Q C -0.607 175.185 176.000 -0.345 0.000 1.234 411 Q CA 0.241 55.917 55.803 -0.211 0.000 0.873 411 Q CB -1.807 26.845 28.738 -0.142 0.000 1.256 411 Q HN 0.414 nan 8.270 nan 0.000 0.475 412 L N 0.576 121.502 121.223 -0.496 0.000 2.397 412 L HA 0.433 4.783 4.340 0.017 0.000 0.263 412 L C 1.329 178.064 176.870 -0.226 0.000 1.136 412 L CA 0.363 54.638 54.840 -0.943 0.000 1.019 412 L CB -0.095 41.395 42.059 -0.950 0.000 1.352 412 L HN 0.488 nan 8.230 nan 0.000 0.420 413 G N 1.636 110.534 108.800 0.163 0.000 2.569 413 G HA2 -0.267 3.704 3.960 0.017 0.000 0.259 413 G HA3 -0.267 3.704 3.960 0.017 0.000 0.259 413 G C 0.699 175.617 174.900 0.029 0.000 1.263 413 G CA -0.297 44.918 45.100 0.192 0.000 0.928 413 G HN 0.493 nan 8.290 nan 0.000 0.572 414 R N 0.757 121.251 120.500 -0.011 0.000 2.254 414 R HA 0.314 4.664 4.340 0.017 0.000 0.193 414 R C 1.538 177.782 176.300 -0.095 0.000 0.929 414 R CA 1.295 57.378 56.100 -0.028 0.000 1.038 414 R CB 0.390 30.689 30.300 -0.000 0.000 1.009 414 R HN 1.682 nan 8.270 nan 0.000 0.512 415 G N 2.636 111.288 108.800 -0.247 0.000 4.574 415 G HA2 0.154 4.124 3.960 0.017 0.000 0.236 415 G HA3 0.154 4.124 3.960 0.017 0.000 0.236 415 G C -2.892 171.796 174.900 -0.353 0.000 1.733 415 G CA -0.596 44.269 45.100 -0.392 0.000 0.605 415 G HN -0.172 nan 8.290 nan 0.000 0.352 416 P HA 0.054 nan 4.420 nan 0.000 0.264 416 P C -0.091 177.095 177.300 -0.190 0.000 1.193 416 P CA 0.610 63.619 63.100 -0.150 0.000 0.763 416 P CB 1.789 33.426 31.700 -0.105 0.000 0.810 417 Q N 1.629 121.306 119.800 -0.204 0.000 2.215 417 Q HA 0.243 4.593 4.340 0.017 0.000 0.257 417 Q C 0.150 176.150 176.000 -0.001 0.000 0.792 417 Q CA 0.025 55.702 55.803 -0.211 0.000 0.958 417 Q CB 0.790 29.178 28.738 -0.583 0.000 1.158 417 Q HN 0.424 nan 8.270 nan 0.000 0.490 418 I N 1.622 122.183 120.570 -0.014 0.000 2.474 418 I HA 0.428 4.609 4.170 0.017 0.000 0.294 418 I C -0.413 175.701 176.117 -0.005 0.000 1.005 418 I CA -0.680 60.642 61.300 0.035 0.000 1.113 418 I CB 1.706 39.685 38.000 -0.035 0.000 1.289 418 I HN 0.055 nan 8.210 nan 0.000 0.436 419 I N 4.931 125.513 120.570 0.019 0.000 2.433 419 I HA 0.469 4.649 4.170 0.017 0.000 0.292 419 I C -0.186 175.921 176.117 -0.016 0.000 1.001 419 I CA -0.186 61.113 61.300 -0.002 0.000 1.119 419 I CB 2.184 40.213 38.000 0.048 0.000 1.289 419 I HN 0.503 nan 8.210 nan 0.000 0.438 420 T N 2.807 117.342 114.554 -0.032 0.000 2.909 420 T HA 0.704 5.064 4.350 0.017 0.000 0.299 420 T C -0.329 174.379 174.700 0.012 0.000 1.073 420 T CA -0.753 61.303 62.100 -0.074 0.000 0.999 420 T CB 2.158 70.883 68.868 -0.238 0.000 1.098 420 T HN 0.764 nan 8.240 nan 0.000 0.477 421 T N -1.254 113.285 114.554 -0.024 0.000 2.778 421 T HA 0.582 4.942 4.350 0.017 0.000 0.293 421 T C -1.422 173.216 174.700 -0.103 0.000 1.144 421 T CA -0.938 61.179 62.100 0.028 0.000 1.010 421 T CB 1.457 70.411 68.868 0.144 0.000 1.325 421 T HN 0.553 nan 8.240 nan 0.000 0.515 422 H N 0.639 119.779 119.070 0.117 0.000 2.469 422 H HA 0.465 5.032 4.556 0.017 0.000 0.342 422 H C -1.046 174.321 175.328 0.064 0.000 1.115 422 H CA -0.449 55.644 56.048 0.075 0.000 1.204 422 H CB 1.872 31.681 29.762 0.079 0.000 1.492 422 H HN 0.659 nan 8.280 nan 0.000 0.499 423 D N 4.161 124.663 120.400 0.169 0.000 2.493 423 D HA 0.117 4.767 4.640 0.017 0.000 0.235 423 D C 0.777 177.125 176.300 0.081 0.000 1.117 423 D CA -0.298 53.757 54.000 0.092 0.000 0.930 423 D CB 0.309 41.144 40.800 0.058 0.000 1.010 423 D HN 0.629 nan 8.370 nan 0.000 0.514 424 M N 0.278 119.925 119.600 0.078 0.000 2.251 424 M HA 0.145 4.635 4.480 0.017 0.000 0.308 424 M C 1.197 177.517 176.300 0.033 0.000 0.967 424 M CA -0.490 54.838 55.300 0.047 0.000 1.103 424 M CB 0.261 32.880 32.600 0.031 0.000 1.815 424 M HN -0.137 nan 8.290 nan 0.000 0.623 425 D N 2.035 122.458 120.400 0.038 0.000 2.633 425 D HA -0.215 4.435 4.640 0.017 0.000 0.206 425 D C 1.031 177.344 176.300 0.022 0.000 1.055 425 D CA 1.991 56.010 54.000 0.031 0.000 0.903 425 D CB -0.837 39.983 40.800 0.032 0.000 1.115 425 D HN 0.410 nan 8.370 nan 0.000 0.479 426 S N 0.000 115.709 115.700 0.015 0.000 2.498 426 S HA 0.000 4.480 4.470 0.017 0.000 0.327 426 S CA 0.000 58.208 58.200 0.013 0.000 1.107 426 S CB 0.000 63.205 63.200 0.008 0.000 0.593 426 S HN 0.000 nan 8.310 nan 0.000 0.517