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 1w5e_1_D DATA FIRST_RESID 23 DATA SEQUENCE SPEDKELLEY LQQTKAKITV VGCGGAGNNT ITRLKMEGIE GAKTVAINTD DATA SEQUENCE AQQLIRTKAD KKILIGKKLT RGLGAGGNPK IGEEAAKESA EEIKAAIQDS DATA SEQUENCE DMVFITCGLG GGTGTGSAPV VAEISKKIGA LTVAVVTLPF VMEGKVRMKN DATA SEQUENCE AMEGLERLKQ HTDTLVVIPN EKLFEIVPNM PLKLAFKVAD EVLINAVKGL DATA SEQUENCE VELITKDGLI NVDFADVKAV MNNGGLAMIG IGESDSEKRA KEAVSMALNS DATA SEQUENCE PLLDVDIDGA TGALIHVMGP EDLTLEEARE VVATVSSRLD PNATIIYGAT DATA SEQUENCE IDENLENTVR VLLVITGVQS RIEFTDTGLK RK 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 23 S HA 0.000 nan 4.470 nan 0.000 0.327 23 S C 0.000 174.603 174.600 0.005 0.000 1.055 23 S CA 0.000 58.202 58.200 0.004 0.000 1.107 23 S CB 0.000 63.202 63.200 0.004 0.000 0.593 24 P HA 0.102 nan 4.420 nan 0.000 0.217 24 P C 1.234 178.538 177.300 0.006 0.000 1.154 24 P CA 0.631 63.734 63.100 0.005 0.000 0.841 24 P CB 0.142 31.844 31.700 0.003 0.000 0.790 25 E N -0.185 120.018 120.200 0.004 0.000 2.106 25 E HA -0.192 4.158 4.350 0.000 0.000 0.192 25 E C 1.085 177.690 176.600 0.008 0.000 0.984 25 E CA 1.174 57.576 56.400 0.003 0.000 0.806 25 E CB -0.205 29.496 29.700 0.000 0.000 0.750 25 E HN 0.115 nan 8.360 nan 0.000 0.458 26 D N 0.331 120.737 120.400 0.010 0.000 2.120 26 D HA -0.118 4.522 4.640 0.000 0.000 0.202 26 D C 1.811 178.123 176.300 0.021 0.000 0.972 26 D CA 0.891 54.900 54.000 0.015 0.000 0.837 26 D CB -0.246 40.560 40.800 0.011 0.000 0.989 26 D HN -0.011 nan 8.370 nan 0.000 0.469 27 K N 0.968 121.378 120.400 0.016 0.000 2.173 27 K HA -0.230 4.090 4.320 0.000 0.000 0.207 27 K C 1.817 178.433 176.600 0.027 0.000 1.046 27 K CA 1.309 57.606 56.287 0.017 0.000 0.929 27 K CB -0.080 32.428 32.500 0.012 0.000 0.720 27 K HN -0.038 nan 8.250 nan 0.000 0.453 28 E N 0.052 120.268 120.200 0.027 0.000 2.047 28 E HA -0.127 4.223 4.350 0.000 0.000 0.191 28 E C 1.741 178.379 176.600 0.064 0.000 0.987 28 E CA 1.466 57.887 56.400 0.035 0.000 0.799 28 E CB -0.183 29.528 29.700 0.018 0.000 0.752 28 E HN 0.353 nan 8.360 nan 0.000 0.449 29 L N 0.193 121.453 121.223 0.062 0.000 1.988 29 L HA -0.133 4.207 4.340 0.000 0.000 0.207 29 L C 2.535 179.485 176.870 0.135 0.000 1.071 29 L CA 0.827 55.731 54.840 0.107 0.000 0.744 29 L CB -0.731 41.372 42.059 0.073 0.000 0.893 29 L HN 0.295 nan 8.230 nan 0.000 0.433 30 L N 0.491 121.757 121.223 0.071 0.000 2.010 30 L HA -0.319 4.021 4.340 0.000 0.000 0.219 30 L C 2.561 179.450 176.870 0.032 0.000 1.077 30 L CA 2.180 57.044 54.840 0.041 0.000 0.773 30 L CB -0.964 41.108 42.059 0.021 0.000 0.892 30 L HN 0.493 nan 8.230 nan 0.000 0.436 31 E N -1.019 119.208 120.200 0.045 0.000 2.070 31 E HA -0.315 4.035 4.350 0.000 0.000 0.197 31 E C 2.217 178.842 176.600 0.042 0.000 1.004 31 E CA 2.070 58.490 56.400 0.035 0.000 0.805 31 E CB -0.489 29.238 29.700 0.045 0.000 0.744 31 E HN 0.658 nan 8.360 nan 0.000 0.451 32 Y N 1.342 121.635 120.300 -0.011 0.000 2.128 32 Y HA -0.220 4.330 4.550 0.000 0.000 0.284 32 Y C 2.311 178.201 175.900 -0.016 0.000 1.154 32 Y CA 1.842 59.935 58.100 -0.012 0.000 1.149 32 Y CB -0.736 37.718 38.460 -0.009 0.000 0.976 32 Y HN 0.077 nan 8.280 nan 0.000 0.505 33 L N 0.177 121.245 121.223 -0.258 0.000 2.043 33 L HA -0.309 4.031 4.340 0.000 0.000 0.212 33 L C 2.313 179.017 176.870 -0.277 0.000 1.075 33 L CA 2.059 56.701 54.840 -0.330 0.000 0.752 33 L CB -0.375 41.632 42.059 -0.086 0.000 0.891 33 L HN 0.420 nan 8.230 nan 0.000 0.432 34 Q N -1.159 118.538 119.800 -0.172 0.000 2.172 34 Q HA -0.257 4.083 4.340 0.000 0.000 0.200 34 Q C 2.053 177.954 176.000 -0.165 0.000 0.964 34 Q CA 1.277 56.996 55.803 -0.139 0.000 0.855 34 Q CB -0.044 28.643 28.738 -0.084 0.000 0.918 34 Q HN 0.493 nan 8.270 nan 0.000 0.444 35 Q N 0.811 120.503 119.800 -0.180 0.000 2.170 35 Q HA -0.159 4.181 4.340 0.000 0.000 0.203 35 Q C 1.922 177.802 176.000 -0.199 0.000 0.976 35 Q CA 1.929 57.642 55.803 -0.151 0.000 0.858 35 Q CB -0.552 28.133 28.738 -0.088 0.000 0.907 35 Q HN 0.231 nan 8.270 nan 0.000 0.433 36 T N -0.706 113.652 114.554 -0.328 0.000 2.649 36 T HA -0.215 4.135 4.350 0.000 0.000 0.268 36 T C 0.048 174.642 174.700 -0.176 0.000 1.036 36 T CA 1.908 63.832 62.100 -0.293 0.000 1.157 36 T CB -0.057 68.600 68.868 -0.351 0.000 0.861 36 T HN 0.527 nan 8.240 nan 0.000 0.445 37 K N -0.677 119.615 120.400 -0.180 0.000 2.430 37 K HA 0.813 5.133 4.320 0.000 0.000 0.268 37 K C -1.090 175.363 176.600 -0.246 0.000 1.043 37 K CA -0.616 55.565 56.287 -0.177 0.000 0.899 37 K CB 0.915 33.330 32.500 -0.141 0.000 1.472 37 K HN 0.018 nan 8.250 nan 0.000 0.451 38 A N 0.499 123.109 122.820 -0.350 0.000 2.293 38 A HA 0.553 4.873 4.320 0.000 0.000 0.302 38 A C -0.862 176.539 177.584 -0.306 0.000 1.119 38 A CA -0.734 50.993 52.037 -0.517 0.000 0.823 38 A CB 0.274 18.561 19.000 -1.189 0.000 1.097 38 A HN 0.531 nan 8.150 nan 0.000 0.491 39 K N 1.470 121.725 120.400 -0.241 0.000 2.268 39 K HA 0.408 4.728 4.320 0.000 0.000 0.276 39 K C -1.404 175.157 176.600 -0.065 0.000 1.080 39 K CA -0.054 56.160 56.287 -0.121 0.000 0.910 39 K CB 0.650 33.098 32.500 -0.086 0.000 1.163 39 K HN 0.495 nan 8.250 nan 0.000 0.465 40 I N 2.215 122.777 120.570 -0.013 0.000 2.354 40 I HA 0.167 4.337 4.170 0.000 0.000 0.292 40 I C -0.014 176.159 176.117 0.094 0.000 0.989 40 I CA -0.086 61.267 61.300 0.089 0.000 1.188 40 I CB 1.992 40.082 38.000 0.149 0.000 1.342 40 I HN 0.407 nan 8.210 nan 0.000 0.457 41 T N 5.406 120.038 114.554 0.131 0.000 2.840 41 T HA 0.506 4.856 4.350 0.000 0.000 0.287 41 T C -0.501 174.298 174.700 0.165 0.000 0.991 41 T CA -0.514 61.648 62.100 0.103 0.000 0.964 41 T CB 1.426 70.328 68.868 0.057 0.000 0.954 41 T HN 0.138 nan 8.240 nan 0.000 0.438 42 V N 4.267 124.258 119.914 0.128 0.000 2.370 42 V HA 0.442 4.562 4.120 0.000 0.000 0.279 42 V C -0.113 176.032 176.094 0.084 0.000 1.029 42 V CA -0.607 61.776 62.300 0.138 0.000 0.870 42 V CB 1.358 33.210 31.823 0.050 0.000 0.984 42 V HN 0.711 nan 8.190 nan 0.000 0.451 43 V N 4.112 124.082 119.914 0.094 0.000 2.448 43 V HA 0.751 4.871 4.120 0.000 0.000 0.295 43 V C 0.607 176.729 176.094 0.046 0.000 1.025 43 V CA -0.395 61.938 62.300 0.055 0.000 0.859 43 V CB 1.772 33.623 31.823 0.046 0.000 0.988 43 V HN 0.917 nan 8.190 nan 0.000 0.431 44 G N 2.919 111.734 108.800 0.025 0.000 2.417 44 G HA2 0.533 4.493 3.960 0.000 0.000 0.320 44 G HA3 0.533 4.493 3.960 0.000 0.000 0.320 44 G C -0.616 174.287 174.900 0.004 0.000 1.204 44 G CA -0.324 44.784 45.100 0.013 0.000 0.923 44 G HN 0.776 nan 8.290 nan 0.000 0.466 45 C N 1.381 120.682 119.300 0.002 0.000 2.376 45 C HA 0.980 5.440 4.460 0.000 0.000 0.335 45 C C 0.994 175.975 174.990 -0.014 0.000 1.229 45 C CA 0.395 59.411 59.018 -0.003 0.000 1.867 45 C CB 0.291 28.032 27.740 0.002 0.000 2.319 45 C HN 1.587 nan 8.230 nan 0.000 0.515 46 G N 2.138 110.929 108.800 -0.016 0.000 2.795 46 G HA2 0.183 4.143 3.960 0.000 0.000 0.664 46 G HA3 0.183 4.143 3.960 0.000 0.000 0.664 46 G C 0.736 175.616 174.900 -0.034 0.000 1.381 46 G CA -0.085 45.000 45.100 -0.024 0.000 0.853 46 G HN 1.439 nan 8.290 nan 0.000 0.545 47 G N -0.278 108.497 108.800 -0.042 0.000 2.450 47 G HA2 0.204 4.164 3.960 0.000 0.000 0.220 47 G HA3 0.204 4.164 3.960 0.000 0.000 0.220 47 G C 2.061 176.915 174.900 -0.076 0.000 1.130 47 G CA 2.959 48.027 45.100 -0.053 0.000 0.760 47 G HN 1.989 nan 8.290 nan 0.000 0.557 48 A N 0.955 123.719 122.820 -0.094 0.000 1.832 48 A HA 0.215 4.535 4.320 0.000 0.000 0.214 48 A C 2.777 180.318 177.584 -0.072 0.000 1.200 48 A CA 2.068 54.036 52.037 -0.114 0.000 0.610 48 A CB -1.274 17.651 19.000 -0.126 0.000 0.842 48 A HN 0.550 nan 8.150 nan 0.000 0.444 49 G N -0.145 108.625 108.800 -0.050 0.000 2.440 49 G HA2 -0.309 3.651 3.960 0.000 0.000 0.218 49 G HA3 -0.309 3.651 3.960 0.000 0.000 0.218 49 G C 1.377 176.262 174.900 -0.025 0.000 1.154 49 G CA 1.397 46.480 45.100 -0.029 0.000 0.767 49 G HN 0.538 nan 8.290 nan 0.000 0.552 50 N N 0.634 119.318 118.700 -0.027 0.000 2.166 50 N HA -0.095 4.645 4.740 0.000 0.000 0.186 50 N C 1.984 177.480 175.510 -0.024 0.000 1.019 50 N CA 1.218 54.256 53.050 -0.021 0.000 0.856 50 N CB -0.414 38.061 38.487 -0.021 0.000 0.993 50 N HN 0.389 nan 8.380 nan 0.000 0.426 51 N N -0.130 118.549 118.700 -0.035 0.000 2.120 51 N HA -0.085 4.655 4.740 0.000 0.000 0.188 51 N C 1.362 176.855 175.510 -0.028 0.000 1.024 51 N CA 1.614 54.644 53.050 -0.034 0.000 0.852 51 N CB -0.436 38.019 38.487 -0.053 0.000 1.003 51 N HN 0.079 nan 8.380 nan 0.000 0.424 52 T N 1.106 115.641 114.554 -0.031 0.000 2.737 52 T HA -0.029 4.321 4.350 0.000 0.000 0.265 52 T C 1.759 176.446 174.700 -0.022 0.000 1.038 52 T CA 0.956 63.040 62.100 -0.027 0.000 1.144 52 T CB -0.175 68.677 68.868 -0.028 0.000 0.866 52 T HN 0.166 nan 8.240 nan 0.000 0.434 53 I N 1.854 122.413 120.570 -0.018 0.000 2.248 53 I HA -0.179 3.991 4.170 0.000 0.000 0.248 53 I C 2.570 178.678 176.117 -0.014 0.000 1.107 53 I CA 1.566 62.858 61.300 -0.014 0.000 1.373 53 I CB -1.840 36.156 38.000 -0.008 0.000 1.055 53 I HN 0.286 nan 8.210 nan 0.000 0.418 54 T N 0.488 115.034 114.554 -0.014 0.000 2.708 54 T HA -0.169 4.181 4.350 0.000 0.000 0.266 54 T C 2.135 176.828 174.700 -0.012 0.000 1.037 54 T CA 1.225 63.318 62.100 -0.012 0.000 1.146 54 T CB -0.157 68.705 68.868 -0.011 0.000 0.865 54 T HN 0.298 nan 8.240 nan 0.000 0.435 55 R N 0.319 120.810 120.500 -0.014 0.000 2.070 55 R HA 0.030 4.370 4.340 0.000 0.000 0.233 55 R C 2.543 178.832 176.300 -0.018 0.000 1.137 55 R CA 1.102 57.194 56.100 -0.014 0.000 0.945 55 R CB -0.625 29.666 30.300 -0.015 0.000 0.845 55 R HN 0.357 nan 8.270 nan 0.000 0.430 56 L N 0.757 121.967 121.223 -0.023 0.000 2.013 56 L HA -0.278 4.062 4.340 0.000 0.000 0.212 56 L C 2.572 179.429 176.870 -0.021 0.000 1.073 56 L CA 1.559 56.382 54.840 -0.028 0.000 0.753 56 L CB -0.498 41.540 42.059 -0.035 0.000 0.890 56 L HN 0.119 nan 8.230 nan 0.000 0.432 57 K N 0.247 120.637 120.400 -0.017 0.000 2.002 57 K HA -0.169 4.151 4.320 0.000 0.000 0.209 57 K C 2.058 178.651 176.600 -0.011 0.000 1.048 57 K CA 1.725 58.004 56.287 -0.013 0.000 0.930 57 K CB -0.190 32.304 32.500 -0.010 0.000 0.714 57 K HN 0.118 nan 8.250 nan 0.000 0.438 58 M N 0.174 119.768 119.600 -0.011 0.000 2.059 58 M HA -0.142 4.338 4.480 0.000 0.000 0.259 58 M C 2.022 178.316 176.300 -0.009 0.000 1.072 58 M CA 1.904 57.199 55.300 -0.009 0.000 1.117 58 M CB -0.402 32.194 32.600 -0.007 0.000 1.320 58 M HN 0.189 nan 8.290 nan 0.000 0.408 59 E N 0.212 120.405 120.200 -0.011 0.000 2.401 59 E HA 0.053 4.403 4.350 0.000 0.000 0.199 59 E C 0.492 177.084 176.600 -0.013 0.000 1.023 59 E CA 0.261 56.654 56.400 -0.012 0.000 0.859 59 E CB -0.148 29.543 29.700 -0.015 0.000 0.780 59 E HN 0.618 nan 8.360 nan 0.000 0.523 60 G N 1.392 110.184 108.800 -0.014 0.000 2.862 60 G HA2 -0.194 3.766 3.960 0.000 0.000 0.686 60 G HA3 -0.194 3.766 3.960 0.000 0.000 0.686 60 G C -0.965 173.924 174.900 -0.018 0.000 1.134 60 G CA -0.418 44.674 45.100 -0.014 0.000 0.791 60 G HN 0.120 nan 8.290 nan 0.000 0.592 61 I N 1.145 121.703 120.570 -0.020 0.000 2.468 61 I HA 0.553 4.723 4.170 0.000 0.000 0.284 61 I C 0.162 176.266 176.117 -0.022 0.000 1.038 61 I CA -1.268 60.015 61.300 -0.027 0.000 1.083 61 I CB 1.566 39.543 38.000 -0.038 0.000 1.223 61 I HN 0.700 nan 8.210 nan 0.000 0.443 62 E N 5.462 125.652 120.200 -0.017 0.000 2.415 62 E HA 0.368 4.718 4.350 0.000 0.000 0.263 62 E C 1.143 177.734 176.600 -0.016 0.000 0.995 62 E CA 0.997 57.389 56.400 -0.013 0.000 0.915 62 E CB 0.374 30.071 29.700 -0.005 0.000 0.951 62 E HN 0.992 nan 8.360 nan 0.000 0.449 63 G N 2.661 111.450 108.800 -0.018 0.000 2.269 63 G HA2 -0.266 3.694 3.960 0.000 0.000 0.277 63 G HA3 -0.266 3.694 3.960 0.000 0.000 0.277 63 G C -0.034 174.857 174.900 -0.015 0.000 1.008 63 G CA 0.492 45.578 45.100 -0.022 0.000 0.774 63 G HN 0.705 nan 8.290 nan 0.000 0.511 64 A N -0.854 121.960 122.820 -0.011 0.000 2.435 64 A HA 0.817 5.137 4.320 0.000 0.000 0.304 64 A C -0.091 177.494 177.584 0.001 0.000 1.064 64 A CA -0.117 51.922 52.037 0.003 0.000 0.727 64 A CB 1.437 20.434 19.000 -0.005 0.000 1.284 64 A HN 0.566 nan 8.150 nan 0.000 0.415 65 K N 1.011 121.419 120.400 0.013 0.000 2.130 65 K HA 0.582 4.902 4.320 0.000 0.000 0.268 65 K C -0.553 176.057 176.600 0.016 0.000 0.983 65 K CA -0.095 56.197 56.287 0.009 0.000 0.893 65 K CB 0.969 33.474 32.500 0.009 0.000 1.066 65 K HN 0.784 nan 8.250 nan 0.000 0.450 66 T N -0.042 114.516 114.554 0.008 0.000 2.779 66 T HA 0.467 4.817 4.350 0.000 0.000 0.280 66 T C -0.572 174.133 174.700 0.009 0.000 0.987 66 T CA -0.815 61.290 62.100 0.009 0.000 0.966 66 T CB 1.279 70.147 68.868 -0.000 0.000 0.933 66 T HN 0.193 nan 8.240 nan 0.000 0.442 67 V N 2.460 122.383 119.914 0.015 0.000 2.483 67 V HA 0.767 4.887 4.120 0.000 0.000 0.297 67 V C 0.018 176.118 176.094 0.010 0.000 1.027 67 V CA -0.998 61.308 62.300 0.011 0.000 0.855 67 V CB 1.458 33.289 31.823 0.014 0.000 0.995 67 V HN 1.252 nan 8.190 nan 0.000 0.424 68 A N 6.856 129.678 122.820 0.004 0.000 2.273 68 A HA 0.881 5.201 4.320 0.000 0.000 0.315 68 A C -0.508 177.076 177.584 0.000 0.000 1.256 68 A CA -0.494 51.543 52.037 0.001 0.000 0.851 68 A CB 0.600 19.599 19.000 -0.003 0.000 1.172 68 A HN 1.035 nan 8.150 nan 0.000 0.508 69 I N 0.738 121.308 120.570 0.000 0.000 2.406 69 I HA 0.660 4.830 4.170 0.000 0.000 0.290 69 I C -0.695 175.420 176.117 -0.003 0.000 0.999 69 I CA -0.551 60.749 61.300 -0.001 0.000 1.124 69 I CB 1.709 39.710 38.000 0.001 0.000 1.289 69 I HN 0.665 nan 8.210 nan 0.000 0.441 70 N N 2.924 121.622 118.700 -0.004 0.000 2.571 70 N HA 0.375 5.115 4.740 0.000 0.000 0.273 70 N C -0.114 175.394 175.510 -0.004 0.000 1.340 70 N CA -0.634 52.413 53.050 -0.006 0.000 0.789 70 N CB 2.686 41.169 38.487 -0.008 0.000 1.514 70 N HN 0.673 nan 8.380 nan 0.000 0.499 71 T N -1.081 113.470 114.554 -0.004 0.000 3.023 71 T HA 0.102 4.452 4.350 0.000 0.000 0.253 71 T C -0.914 173.785 174.700 -0.002 0.000 1.038 71 T CA 0.137 62.236 62.100 -0.002 0.000 0.962 71 T CB -0.136 68.732 68.868 -0.001 0.000 1.018 71 T HN 0.408 nan 8.240 nan 0.000 0.521 72 D N 1.042 121.441 120.400 -0.003 0.000 2.427 72 D HA 0.490 5.130 4.640 0.000 0.000 0.226 72 D C 1.135 177.434 176.300 -0.002 0.000 1.076 72 D CA -0.144 53.855 54.000 -0.002 0.000 0.849 72 D CB 1.671 42.469 40.800 -0.003 0.000 1.052 72 D HN 0.211 nan 8.370 nan 0.000 0.515 73 A N 4.116 126.935 122.820 -0.001 0.000 1.908 73 A HA -0.228 4.092 4.320 0.000 0.000 0.218 73 A C 1.950 179.533 177.584 -0.001 0.000 1.181 73 A CA 1.496 53.533 52.037 -0.001 0.000 0.627 73 A CB -0.486 18.513 19.000 -0.000 0.000 0.818 73 A HN 0.729 nan 8.150 nan 0.000 0.445 74 Q N -0.874 118.925 119.800 -0.000 0.000 2.112 74 Q HA -0.290 4.050 4.340 0.000 0.000 0.206 74 Q C 2.289 178.288 176.000 -0.001 0.000 0.987 74 Q CA 2.086 57.889 55.803 0.000 0.000 0.858 74 Q CB -0.149 28.590 28.738 0.001 0.000 0.905 74 Q HN 0.816 nan 8.270 nan 0.000 0.420 75 Q N -0.336 119.463 119.800 -0.003 0.000 2.016 75 Q HA -0.148 4.192 4.340 0.000 0.000 0.200 75 Q C 2.079 178.075 176.000 -0.006 0.000 0.978 75 Q CA 1.082 56.882 55.803 -0.006 0.000 0.833 75 Q CB -0.072 28.661 28.738 -0.009 0.000 0.895 75 Q HN 0.318 nan 8.270 nan 0.000 0.427 76 L N 0.853 122.072 121.223 -0.005 0.000 2.349 76 L HA -0.197 4.143 4.340 0.000 0.000 0.220 76 L C 1.767 178.634 176.870 -0.004 0.000 1.130 76 L CA 1.251 56.088 54.840 -0.005 0.000 0.791 76 L CB -0.343 41.714 42.059 -0.004 0.000 0.918 76 L HN 0.286 nan 8.230 nan 0.000 0.444 77 I N 0.224 120.792 120.570 -0.003 0.000 2.193 77 I HA -0.190 3.980 4.170 0.000 0.000 0.240 77 I C 2.028 178.144 176.117 -0.002 0.000 1.084 77 I CA 1.168 62.467 61.300 -0.002 0.000 1.365 77 I CB -0.952 37.048 38.000 -0.001 0.000 1.064 77 I HN 0.433 nan 8.210 nan 0.000 0.410 78 R N 0.592 121.090 120.500 -0.002 0.000 2.547 78 R HA 0.176 4.516 4.340 0.000 0.000 0.258 78 R C -0.212 176.086 176.300 -0.004 0.000 1.115 78 R CA 0.103 56.202 56.100 -0.002 0.000 1.152 78 R CB -0.711 29.588 30.300 -0.001 0.000 1.221 78 R HN 0.053 nan 8.270 nan 0.000 0.539 79 T N 1.180 115.731 114.554 -0.005 0.000 2.824 79 T HA 0.303 4.653 4.350 0.000 0.000 0.280 79 T C -0.563 174.133 174.700 -0.005 0.000 0.995 79 T CA -0.612 61.484 62.100 -0.007 0.000 1.009 79 T CB 1.949 70.812 68.868 -0.008 0.000 0.955 79 T HN 0.141 nan 8.240 nan 0.000 0.452 80 K N 1.778 122.175 120.400 -0.006 0.000 2.235 80 K HA 0.794 5.115 4.320 0.000 0.000 0.266 80 K C -0.657 175.939 176.600 -0.006 0.000 0.980 80 K CA -0.653 55.631 56.287 -0.005 0.000 0.849 80 K CB 1.815 34.312 32.500 -0.006 0.000 1.098 80 K HN 0.722 nan 8.250 nan 0.000 0.445 81 A N 1.905 124.722 122.820 -0.005 0.000 2.540 81 A HA 0.244 4.564 4.320 0.000 0.000 0.291 81 A C -0.507 177.075 177.584 -0.003 0.000 1.083 81 A CA -0.701 51.334 52.037 -0.004 0.000 0.650 81 A CB 0.835 19.833 19.000 -0.003 0.000 1.292 81 A HN 0.646 nan 8.150 nan 0.000 0.435 82 D N -0.179 120.219 120.400 -0.003 0.000 2.123 82 D HA 0.046 4.686 4.640 0.000 0.000 0.200 82 D C 0.295 176.594 176.300 -0.002 0.000 0.976 82 D CA 1.669 55.667 54.000 -0.003 0.000 0.831 82 D CB 0.227 41.025 40.800 -0.002 0.000 0.974 82 D HN 0.352 nan 8.370 nan 0.000 0.469 83 K N 0.520 120.920 120.400 -0.001 0.000 2.507 83 K HA 0.294 4.614 4.320 0.000 0.000 0.251 83 K C -1.300 175.300 176.600 -0.000 0.000 0.943 83 K CA -0.503 55.783 56.287 -0.001 0.000 0.794 83 K CB 1.897 34.397 32.500 -0.000 0.000 1.188 83 K HN -0.306 nan 8.250 nan 0.000 0.428 84 K N 4.002 124.402 120.400 -0.001 0.000 2.203 84 K HA 0.604 4.924 4.320 0.000 0.000 0.251 84 K C -0.577 176.023 176.600 -0.001 0.000 0.944 84 K CA -0.859 55.427 56.287 -0.001 0.000 0.829 84 K CB 1.569 34.067 32.500 -0.002 0.000 1.125 84 K HN 0.518 nan 8.250 nan 0.000 0.430 85 I N 2.800 123.369 120.570 -0.001 0.000 2.607 85 I HA 0.191 4.361 4.170 0.000 0.000 0.290 85 I C -1.343 174.773 176.117 -0.002 0.000 1.129 85 I CA -1.012 60.287 61.300 -0.002 0.000 1.042 85 I CB 1.949 39.948 38.000 -0.001 0.000 1.242 85 I HN 0.301 nan 8.210 nan 0.000 0.421 86 L N 8.044 129.265 121.223 -0.002 0.000 2.272 86 L HA 0.550 4.890 4.340 0.000 0.000 0.284 86 L C -0.149 176.720 176.870 -0.002 0.000 1.045 86 L CA -0.216 54.623 54.840 -0.002 0.000 0.842 86 L CB 0.551 42.609 42.059 -0.002 0.000 1.224 86 L HN 0.452 nan 8.230 nan 0.000 0.430 87 I N 1.547 122.116 120.570 -0.002 0.000 2.677 87 I HA 0.744 4.914 4.170 0.000 0.000 0.305 87 I C 1.067 177.183 176.117 -0.001 0.000 0.988 87 I CA -0.417 60.882 61.300 -0.002 0.000 1.260 87 I CB 1.240 39.239 38.000 -0.002 0.000 1.410 87 I HN 0.774 nan 8.210 nan 0.000 0.523 88 G N 3.642 112.441 108.800 -0.001 0.000 2.333 88 G HA2 -0.221 3.739 3.960 0.000 0.000 0.296 88 G HA3 -0.221 3.739 3.960 0.000 0.000 0.296 88 G C 0.689 175.589 174.900 0.000 0.000 1.059 88 G CA 0.224 45.324 45.100 -0.000 0.000 1.050 88 G HN 0.773 nan 8.290 nan 0.000 0.508 89 K N -0.095 120.305 120.400 -0.000 0.000 2.009 89 K HA -0.103 4.217 4.320 0.000 0.000 0.210 89 K C 2.550 179.150 176.600 0.001 0.000 1.049 89 K CA 1.851 58.138 56.287 0.000 0.000 0.929 89 K CB -0.284 32.216 32.500 -0.000 0.000 0.714 89 K HN 0.449 nan 8.250 nan 0.000 0.440 90 K N 0.988 121.389 120.400 0.001 0.000 1.970 90 K HA -0.139 4.181 4.320 0.000 0.000 0.225 90 K C 2.206 178.807 176.600 0.002 0.000 1.045 90 K CA 1.085 57.373 56.287 0.001 0.000 1.002 90 K CB -1.067 31.434 32.500 0.001 0.000 0.743 90 K HN -0.086 nan 8.250 nan 0.000 0.445 91 L N 0.320 121.544 121.223 0.002 0.000 2.013 91 L HA -0.261 4.079 4.340 0.000 0.000 0.239 91 L C 1.013 177.885 176.870 0.003 0.000 1.100 91 L CA 1.937 56.779 54.840 0.003 0.000 0.826 91 L CB -1.935 40.126 42.059 0.003 0.000 0.921 91 L HN 0.227 nan 8.230 nan 0.000 0.445 92 T N 0.086 114.642 114.554 0.003 0.000 2.814 92 T HA 0.151 4.501 4.350 0.000 0.000 0.297 92 T C 0.876 175.577 174.700 0.002 0.000 0.956 92 T CA -0.309 61.793 62.100 0.003 0.000 1.123 92 T CB 0.759 69.628 68.868 0.002 0.000 0.902 92 T HN 0.072 nan 8.240 nan 0.000 0.528 93 R N 2.032 122.533 120.500 0.003 0.000 2.849 93 R HA 0.279 4.619 4.340 0.000 0.000 0.238 93 R C 1.557 177.858 176.300 0.002 0.000 1.403 93 R CA 0.267 56.368 56.100 0.002 0.000 1.303 93 R CB -0.830 29.472 30.300 0.003 0.000 1.191 93 R HN 1.005 nan 8.270 nan 0.000 0.533 94 G N -0.298 108.503 108.800 0.002 0.000 2.160 94 G HA2 -0.254 3.706 3.960 0.000 0.000 0.244 94 G HA3 -0.254 3.706 3.960 0.000 0.000 0.244 94 G C 0.346 175.247 174.900 0.002 0.000 1.022 94 G CA 0.182 45.282 45.100 0.001 0.000 0.741 94 G HN 0.441 nan 8.290 nan 0.000 0.508 95 L N -0.357 120.867 121.223 0.002 0.000 2.858 95 L HA 0.521 4.861 4.340 0.000 0.000 0.251 95 L C 1.316 178.188 176.870 0.004 0.000 1.149 95 L CA 0.275 55.117 54.840 0.003 0.000 0.955 95 L CB 0.346 42.408 42.059 0.004 0.000 1.289 95 L HN 1.175 nan 8.230 nan 0.000 0.542 96 G N 0.068 108.869 108.800 0.002 0.000 2.712 96 G HA2 -0.042 3.918 3.960 0.000 0.000 0.686 96 G HA3 -0.042 3.918 3.960 0.000 0.000 0.686 96 G C 0.241 175.143 174.900 0.004 0.000 1.181 96 G CA -0.379 44.722 45.100 0.002 0.000 0.762 96 G HN 0.092 nan 8.290 nan 0.000 0.641 97 A N 0.702 123.525 122.820 0.004 0.000 2.252 97 A HA 0.577 4.897 4.320 0.000 0.000 0.207 97 A C 2.401 179.989 177.584 0.008 0.000 1.194 97 A CA 1.588 53.628 52.037 0.005 0.000 0.809 97 A CB -0.755 18.248 19.000 0.005 0.000 0.814 97 A HN 2.953 nan 8.150 nan 0.000 0.482 98 G N -1.135 107.670 108.800 0.009 0.000 2.356 98 G HA2 0.099 4.059 3.960 0.000 0.000 0.296 98 G HA3 0.099 4.059 3.960 0.000 0.000 0.296 98 G C 1.403 176.312 174.900 0.014 0.000 1.022 98 G CA 0.781 45.888 45.100 0.012 0.000 0.961 98 G HN 2.055 nan 8.290 nan 0.000 0.510 99 G N -0.971 107.837 108.800 0.013 0.000 2.166 99 G HA2 -0.354 3.606 3.960 0.000 0.000 0.260 99 G HA3 -0.354 3.606 3.960 0.000 0.000 0.260 99 G C 0.327 175.235 174.900 0.013 0.000 0.986 99 G CA 0.749 45.858 45.100 0.015 0.000 0.683 99 G HN 1.443 nan 8.290 nan 0.000 0.527 100 N N 0.668 119.375 118.700 0.011 0.000 2.558 100 N HA 0.392 5.132 4.740 0.000 0.000 0.233 100 N C -0.829 174.687 175.510 0.010 0.000 1.038 100 N CA -1.987 51.070 53.050 0.011 0.000 0.934 100 N CB 1.483 39.976 38.487 0.010 0.000 1.175 100 N HN 0.000 nan 8.380 nan 0.000 0.512 101 P HA -0.184 nan 4.420 nan 0.000 0.216 101 P C 0.892 178.199 177.300 0.012 0.000 1.157 101 P CA 1.827 64.934 63.100 0.011 0.000 0.880 101 P CB 0.388 32.095 31.700 0.012 0.000 0.791 102 K N -0.848 119.560 120.400 0.013 0.000 2.074 102 K HA -0.152 4.168 4.320 0.000 0.000 0.209 102 K C 1.936 178.542 176.600 0.010 0.000 1.048 102 K CA 1.344 57.638 56.287 0.012 0.000 0.926 102 K CB -0.745 31.762 32.500 0.012 0.000 0.713 102 K HN 0.105 nan 8.250 nan 0.000 0.444 103 I N 0.938 121.514 120.570 0.009 0.000 2.361 103 I HA -0.149 4.021 4.170 0.000 0.000 0.251 103 I C 2.448 178.569 176.117 0.006 0.000 1.133 103 I CA 1.477 62.781 61.300 0.007 0.000 1.413 103 I CB -1.773 36.231 38.000 0.006 0.000 1.073 103 I HN 0.280 nan 8.210 nan 0.000 0.424 104 G N 0.523 109.327 108.800 0.007 0.000 2.414 104 G HA2 -0.267 3.693 3.960 0.000 0.000 0.215 104 G HA3 -0.267 3.693 3.960 0.000 0.000 0.215 104 G C 1.580 176.484 174.900 0.007 0.000 1.188 104 G CA 0.765 45.869 45.100 0.006 0.000 0.783 104 G HN 0.481 nan 8.290 nan 0.000 0.537 105 E N 0.348 120.554 120.200 0.011 0.000 2.070 105 E HA -0.224 4.126 4.350 0.000 0.000 0.197 105 E C 2.219 178.823 176.600 0.007 0.000 1.004 105 E CA 1.601 58.008 56.400 0.012 0.000 0.805 105 E CB -0.242 29.468 29.700 0.018 0.000 0.744 105 E HN 0.629 nan 8.360 nan 0.000 0.451 106 E N -0.075 120.129 120.200 0.007 0.000 2.017 106 E HA -0.213 4.137 4.350 0.000 0.000 0.193 106 E C 2.052 178.653 176.600 0.002 0.000 0.997 106 E CA 1.120 57.523 56.400 0.004 0.000 0.804 106 E CB -0.281 29.422 29.700 0.005 0.000 0.757 106 E HN 0.353 nan 8.360 nan 0.000 0.448 107 A N 1.248 124.069 122.820 0.002 0.000 1.958 107 A HA -0.266 4.054 4.320 0.000 0.000 0.221 107 A C 2.326 179.909 177.584 -0.001 0.000 1.178 107 A CA 2.287 54.325 52.037 0.001 0.000 0.642 107 A CB -0.941 18.060 19.000 0.001 0.000 0.816 107 A HN 0.464 nan 8.150 nan 0.000 0.453 108 A N -0.125 122.694 122.820 -0.001 0.000 1.825 108 A HA -0.152 4.168 4.320 0.000 0.000 0.214 108 A C 2.038 179.618 177.584 -0.007 0.000 1.206 108 A CA 1.754 53.789 52.037 -0.003 0.000 0.609 108 A CB -0.637 18.361 19.000 -0.003 0.000 0.851 108 A HN 0.520 nan 8.150 nan 0.000 0.445 109 K N -0.273 120.122 120.400 -0.008 0.000 2.144 109 K HA -0.270 4.050 4.320 0.000 0.000 0.209 109 K C 2.058 178.653 176.600 -0.009 0.000 1.047 109 K CA 1.723 58.004 56.287 -0.011 0.000 0.927 109 K CB -0.248 32.246 32.500 -0.009 0.000 0.716 109 K HN 0.742 nan 8.250 nan 0.000 0.454 110 E N 0.887 121.084 120.200 -0.005 0.000 2.049 110 E HA -0.160 4.190 4.350 0.000 0.000 0.198 110 E C 0.745 177.342 176.600 -0.005 0.000 1.007 110 E CA 1.510 57.908 56.400 -0.004 0.000 0.809 110 E CB 0.094 29.793 29.700 -0.003 0.000 0.749 110 E HN 0.127 nan 8.360 nan 0.000 0.450 111 S N 0.153 115.850 115.700 -0.006 0.000 2.618 111 S HA 0.284 4.754 4.470 0.000 0.000 0.242 111 S C 1.013 175.607 174.600 -0.008 0.000 0.972 111 S CA 0.208 58.405 58.200 -0.006 0.000 1.004 111 S CB 0.888 64.086 63.200 -0.005 0.000 0.778 111 S HN 0.410 nan 8.310 nan 0.000 0.459 112 A N 1.120 123.933 122.820 -0.011 0.000 2.131 112 A HA -0.129 4.191 4.320 0.000 0.000 0.220 112 A C 2.067 179.642 177.584 -0.015 0.000 1.158 112 A CA 1.424 53.452 52.037 -0.016 0.000 0.665 112 A CB -0.228 18.760 19.000 -0.020 0.000 0.795 112 A HN 0.420 nan 8.150 nan 0.000 0.460 113 E N 0.641 120.834 120.200 -0.011 0.000 2.038 113 E HA -0.108 4.242 4.350 0.000 0.000 0.190 113 E C 1.997 178.592 176.600 -0.009 0.000 0.967 113 E CA 1.183 57.577 56.400 -0.010 0.000 0.816 113 E CB -0.304 29.391 29.700 -0.009 0.000 0.784 113 E HN 0.601 nan 8.360 nan 0.000 0.456 114 E N 0.729 120.925 120.200 -0.007 0.000 2.333 114 E HA -0.196 4.154 4.350 0.000 0.000 0.200 114 E C 2.183 178.780 176.600 -0.006 0.000 1.010 114 E CA 0.836 57.233 56.400 -0.006 0.000 0.841 114 E CB -0.380 29.317 29.700 -0.005 0.000 0.757 114 E HN 0.423 nan 8.360 nan 0.000 0.508 115 I N 0.944 121.510 120.570 -0.007 0.000 2.339 115 I HA -0.153 4.017 4.170 0.000 0.000 0.245 115 I C 2.710 178.822 176.117 -0.008 0.000 1.096 115 I CA 0.725 62.021 61.300 -0.006 0.000 1.408 115 I CB -0.172 37.823 38.000 -0.008 0.000 1.092 115 I HN 0.022 nan 8.210 nan 0.000 0.423 116 K N 1.531 121.924 120.400 -0.011 0.000 2.211 116 K HA -0.190 4.130 4.320 0.000 0.000 0.204 116 K C 1.944 178.539 176.600 -0.009 0.000 1.047 116 K CA 1.514 57.794 56.287 -0.012 0.000 0.935 116 K CB 0.009 32.500 32.500 -0.015 0.000 0.728 116 K HN 0.317 nan 8.250 nan 0.000 0.452 117 A N 0.506 123.321 122.820 -0.008 0.000 2.021 117 A HA 0.114 4.434 4.320 0.000 0.000 0.216 117 A C 2.156 179.737 177.584 -0.005 0.000 1.163 117 A CA 1.089 53.122 52.037 -0.007 0.000 0.676 117 A CB -0.325 18.671 19.000 -0.006 0.000 0.818 117 A HN 0.410 nan 8.150 nan 0.000 0.453 118 A N 0.253 123.071 122.820 -0.004 0.000 2.067 118 A HA 0.124 4.444 4.320 0.000 0.000 0.219 118 A C 1.580 179.164 177.584 0.001 0.000 1.158 118 A CA 1.351 53.387 52.037 -0.001 0.000 0.661 118 A CB -0.593 18.407 19.000 0.001 0.000 0.801 118 A HN 1.038 nan 8.150 nan 0.000 0.452 119 I N -4.837 115.733 120.570 -0.001 0.000 3.813 119 I HA 0.314 4.484 4.170 0.000 0.000 0.323 119 I C 1.240 177.355 176.117 -0.004 0.000 1.536 119 I CA -0.078 61.223 61.300 0.001 0.000 1.083 119 I CB 0.222 38.224 38.000 0.005 0.000 1.265 119 I HN 0.034 nan 8.210 nan 0.000 0.507 120 Q N 2.642 122.438 119.800 -0.006 0.000 2.133 120 Q HA -0.176 4.164 4.340 0.000 0.000 0.208 120 Q C 0.330 176.324 176.000 -0.010 0.000 0.991 120 Q CA 2.077 57.875 55.803 -0.008 0.000 0.867 120 Q CB -0.054 28.679 28.738 -0.009 0.000 0.911 120 Q HN 0.610 nan 8.270 nan 0.000 0.417 121 D N 0.290 120.683 120.400 -0.012 0.000 2.943 121 D HA 0.222 4.862 4.640 0.000 0.000 0.347 121 D C -0.976 175.312 176.300 -0.020 0.000 1.305 121 D CA -0.013 53.978 54.000 -0.016 0.000 0.870 121 D CB 0.663 41.451 40.800 -0.020 0.000 1.081 121 D HN -0.027 nan 8.370 nan 0.000 0.492 122 S N 0.240 115.933 115.700 -0.012 0.000 2.501 122 S HA 0.220 4.690 4.470 0.000 0.000 0.301 122 S C 0.824 175.423 174.600 -0.003 0.000 1.096 122 S CA -0.725 57.468 58.200 -0.011 0.000 1.063 122 S CB 2.481 65.683 63.200 0.004 0.000 1.042 122 S HN 0.121 nan 8.310 nan 0.000 0.494 123 D N 1.122 121.517 120.400 -0.009 0.000 2.305 123 D HA 0.116 4.756 4.640 0.000 0.000 0.206 123 D C 0.258 176.640 176.300 0.136 0.000 0.974 123 D CA 0.779 54.806 54.000 0.046 0.000 0.871 123 D CB 0.366 41.135 40.800 -0.052 0.000 0.947 123 D HN 0.386 nan 8.370 nan 0.000 0.516 124 M N 0.950 120.605 119.600 0.092 0.000 2.322 124 M HA 0.305 4.785 4.480 0.000 0.000 0.286 124 M C -2.309 173.991 176.300 0.001 0.000 1.111 124 M CA -0.465 54.874 55.300 0.064 0.000 0.941 124 M CB 2.715 35.434 32.600 0.198 0.000 1.671 124 M HN -0.410 nan 8.290 nan 0.000 0.470 125 V N 4.822 124.674 119.914 -0.104 0.000 2.531 125 V HA 0.547 4.668 4.120 0.000 0.000 0.301 125 V C -1.261 174.723 176.094 -0.184 0.000 1.034 125 V CA -0.460 61.809 62.300 -0.052 0.000 0.865 125 V CB 1.974 33.785 31.823 -0.020 0.000 0.995 125 V HN 0.738 nan 8.190 nan 0.000 0.424 126 F N 4.827 124.793 119.950 0.027 0.000 2.415 126 F HA 0.614 5.141 4.527 0.000 0.000 0.348 126 F C 0.235 176.044 175.800 0.015 0.000 1.119 126 F CA -0.443 57.571 58.000 0.024 0.000 1.069 126 F CB 1.397 40.411 39.000 0.023 0.000 1.124 126 F HN 0.256 nan 8.300 nan 0.000 0.472 127 I N 3.046 123.703 120.570 0.146 0.000 2.354 127 I HA 0.300 4.470 4.170 0.000 0.000 0.286 127 I C -0.101 176.074 176.117 0.096 0.000 1.007 127 I CA -0.290 61.066 61.300 0.094 0.000 1.167 127 I CB 1.657 39.687 38.000 0.050 0.000 1.320 127 I HN 0.467 nan 8.210 nan 0.000 0.458 128 T N 5.833 120.435 114.554 0.080 0.000 2.863 128 T HA 0.779 5.129 4.350 0.000 0.000 0.285 128 T C -0.644 174.067 174.700 0.019 0.000 1.009 128 T CA -0.325 61.806 62.100 0.053 0.000 0.989 128 T CB 1.006 69.904 68.868 0.051 0.000 1.004 128 T HN 0.901 nan 8.240 nan 0.000 0.455 129 C N 1.323 120.623 119.300 0.001 0.000 3.211 129 C HA 0.885 5.345 4.460 0.000 0.000 0.350 129 C C 0.156 175.124 174.990 -0.037 0.000 1.413 129 C CA -0.683 58.324 59.018 -0.019 0.000 1.203 129 C CB 0.639 28.371 27.740 -0.012 0.000 1.506 129 C HN 1.108 nan 8.230 nan 0.000 0.448 130 G N 1.436 110.203 108.800 -0.054 0.000 2.547 130 G HA2 0.564 4.525 3.960 0.000 0.000 0.327 130 G HA3 0.564 4.525 3.960 0.000 0.000 0.327 130 G C -0.436 174.431 174.900 -0.056 0.000 1.118 130 G CA -0.432 44.626 45.100 -0.070 0.000 1.022 130 G HN 0.870 nan 8.290 nan 0.000 0.464 131 L N 1.524 122.716 121.223 -0.052 0.000 2.506 131 L HA 0.337 4.677 4.340 0.000 0.000 0.281 131 L C 1.562 178.411 176.870 -0.035 0.000 1.228 131 L CA 1.418 56.233 54.840 -0.043 0.000 0.850 131 L CB 0.852 42.877 42.059 -0.056 0.000 1.110 131 L HN 0.803 nan 8.230 nan 0.000 0.496 132 G N 1.303 110.091 108.800 -0.020 0.000 2.380 132 G HA2 -0.137 3.823 3.960 0.000 0.000 0.197 132 G HA3 -0.137 3.823 3.960 0.000 0.000 0.197 132 G C 0.333 175.238 174.900 0.008 0.000 1.001 132 G CA -0.251 44.848 45.100 -0.002 0.000 0.668 132 G HN 1.000 nan 8.290 nan 0.000 0.483 133 G N -0.440 108.360 108.800 -0.001 0.000 2.695 133 G HA2 0.613 4.573 3.960 0.000 0.000 0.213 133 G HA3 0.613 4.573 3.960 0.000 0.000 0.213 133 G C 1.133 176.034 174.900 0.003 0.000 1.406 133 G CA 0.598 45.700 45.100 0.003 0.000 1.049 133 G HN 1.102 nan 8.290 nan 0.000 0.573 134 G N -1.394 107.408 108.800 0.003 0.000 2.688 134 G HA2 0.132 4.092 3.960 0.000 0.000 0.214 134 G HA3 0.132 4.092 3.960 0.000 0.000 0.214 134 G C 1.662 176.564 174.900 0.002 0.000 1.211 134 G CA 1.491 46.593 45.100 0.004 0.000 0.853 134 G HN 0.537 nan 8.290 nan 0.000 0.591 135 T N 1.419 115.972 114.554 -0.001 0.000 2.516 135 T HA -0.147 4.203 4.350 0.000 0.000 0.261 135 T C 2.416 177.115 174.700 -0.002 0.000 1.130 135 T CA 2.106 64.205 62.100 -0.002 0.000 1.193 135 T CB -1.111 67.754 68.868 -0.005 0.000 0.864 135 T HN 0.364 nan 8.240 nan 0.000 0.410 136 G N 1.201 109.996 108.800 -0.007 0.000 2.586 136 G HA2 -0.306 3.654 3.960 0.000 0.000 0.218 136 G HA3 -0.306 3.654 3.960 0.000 0.000 0.218 136 G C 1.742 176.641 174.900 -0.001 0.000 1.216 136 G CA 1.893 46.989 45.100 -0.008 0.000 0.786 136 G HN 0.532 nan 8.290 nan 0.000 0.583 137 T N 0.839 115.391 114.554 -0.003 0.000 2.737 137 T HA -0.086 4.264 4.350 0.000 0.000 0.269 137 T C 2.381 177.088 174.700 0.012 0.000 1.040 137 T CA 1.711 63.812 62.100 0.001 0.000 1.142 137 T CB -0.536 68.332 68.868 -0.001 0.000 0.861 137 T HN 0.421 nan 8.240 nan 0.000 0.456 138 G N 1.274 110.080 108.800 0.011 0.000 2.404 138 G HA2 -0.139 3.821 3.960 0.000 0.000 0.213 138 G HA3 -0.139 3.821 3.960 0.000 0.000 0.213 138 G C 1.956 176.867 174.900 0.019 0.000 1.189 138 G CA 1.055 46.164 45.100 0.016 0.000 0.796 138 G HN 0.615 nan 8.290 nan 0.000 0.532 139 S N 1.580 117.288 115.700 0.012 0.000 2.355 139 S HA 0.103 4.573 4.470 0.000 0.000 0.222 139 S C 2.674 177.284 174.600 0.017 0.000 1.031 139 S CA 1.630 59.837 58.200 0.011 0.000 0.993 139 S CB -0.774 62.429 63.200 0.005 0.000 0.859 139 S HN 0.722 nan 8.310 nan 0.000 0.453 140 A N 3.389 126.220 122.820 0.019 0.000 1.944 140 A HA -0.144 4.176 4.320 0.000 0.000 0.222 140 A C 0.205 177.815 177.584 0.042 0.000 1.237 140 A CA 2.283 54.336 52.037 0.026 0.000 0.668 140 A CB -2.096 16.919 19.000 0.024 0.000 0.830 140 A HN 0.597 nan 8.150 nan 0.000 0.471 141 P HA -0.001 nan 4.420 nan 0.000 0.220 141 P C 1.564 178.904 177.300 0.067 0.000 1.152 141 P CA 0.898 64.067 63.100 0.115 0.000 0.812 141 P CB -0.056 31.736 31.700 0.154 0.000 0.792 142 V N -0.247 119.678 119.914 0.020 0.000 2.261 142 V HA -0.204 3.916 4.120 0.000 0.000 0.246 142 V C 2.439 178.505 176.094 -0.046 0.000 1.047 142 V CA 1.783 64.063 62.300 -0.033 0.000 1.015 142 V CB -1.296 30.516 31.823 -0.018 0.000 0.642 142 V HN -0.044 nan 8.190 nan 0.000 0.446 143 V N 0.349 120.254 119.914 -0.016 0.000 2.324 143 V HA -0.317 3.803 4.120 0.000 0.000 0.250 143 V C 2.721 178.804 176.094 -0.018 0.000 1.060 143 V CA 2.149 64.441 62.300 -0.014 0.000 1.042 143 V CB -1.174 30.651 31.823 0.003 0.000 0.650 143 V HN 0.578 nan 8.190 nan 0.000 0.450 144 A N -0.581 122.239 122.820 0.000 0.000 1.883 144 A HA -0.311 4.009 4.320 0.000 0.000 0.217 144 A C 2.299 179.867 177.584 -0.026 0.000 1.186 144 A CA 2.193 54.240 52.037 0.018 0.000 0.624 144 A CB -0.562 18.492 19.000 0.090 0.000 0.822 144 A HN 0.636 nan 8.150 nan 0.000 0.444 145 E N -0.309 119.805 120.200 -0.142 0.000 2.077 145 E HA -0.162 4.188 4.350 0.000 0.000 0.193 145 E C 1.912 178.426 176.600 -0.143 0.000 0.989 145 E CA 1.237 57.465 56.400 -0.286 0.000 0.800 145 E CB -0.219 29.125 29.700 -0.593 0.000 0.746 145 E HN 0.681 nan 8.360 nan 0.000 0.452 146 I N 0.416 120.924 120.570 -0.103 0.000 2.179 146 I HA -0.274 3.896 4.170 0.000 0.000 0.242 146 I C 2.720 178.811 176.117 -0.043 0.000 1.088 146 I CA 1.023 62.285 61.300 -0.064 0.000 1.357 146 I CB -0.477 37.496 38.000 -0.046 0.000 1.051 146 I HN 0.156 nan 8.210 nan 0.000 0.409 147 S N 0.927 116.606 115.700 -0.035 0.000 2.359 147 S HA -0.282 4.188 4.470 0.000 0.000 0.222 147 S C 2.125 176.712 174.600 -0.023 0.000 1.038 147 S CA 1.806 59.991 58.200 -0.024 0.000 1.051 147 S CB -0.188 62.998 63.200 -0.022 0.000 0.944 147 S HN 0.305 nan 8.310 nan 0.000 0.433 148 K N 0.389 120.775 120.400 -0.023 0.000 2.097 148 K HA -0.058 4.262 4.320 0.000 0.000 0.206 148 K C 2.329 178.920 176.600 -0.016 0.000 1.049 148 K CA 1.298 57.577 56.287 -0.014 0.000 0.933 148 K CB -0.140 32.362 32.500 0.003 0.000 0.717 148 K HN 0.365 nan 8.250 nan 0.000 0.442 149 K N 0.839 121.222 120.400 -0.027 0.000 2.152 149 K HA -0.131 4.189 4.320 0.000 0.000 0.206 149 K C 1.856 178.447 176.600 -0.016 0.000 1.048 149 K CA 1.346 57.619 56.287 -0.024 0.000 0.933 149 K CB -0.211 32.269 32.500 -0.034 0.000 0.721 149 K HN 0.358 nan 8.250 nan 0.000 0.447 150 I N -2.528 118.033 120.570 -0.016 0.000 3.749 150 I HA 0.197 4.367 4.170 0.000 0.000 0.314 150 I C 0.762 176.876 176.117 -0.005 0.000 1.278 150 I CA 0.441 61.735 61.300 -0.010 0.000 1.158 150 I CB -0.364 37.629 38.000 -0.011 0.000 1.018 150 I HN 0.217 nan 8.210 nan 0.000 0.435 151 G N 1.385 110.183 108.800 -0.004 0.000 2.189 151 G HA2 -0.330 3.630 3.960 0.000 0.000 0.267 151 G HA3 -0.330 3.630 3.960 0.000 0.000 0.267 151 G C 0.528 175.432 174.900 0.006 0.000 0.975 151 G CA 0.183 45.284 45.100 0.001 0.000 0.644 151 G HN 1.002 nan 8.290 nan 0.000 0.537 152 A N -0.026 122.795 122.820 0.002 0.000 2.445 152 A HA 0.589 4.909 4.320 0.000 0.000 0.242 152 A C 0.783 178.362 177.584 -0.009 0.000 1.075 152 A CA 0.140 52.181 52.037 0.006 0.000 0.777 152 A CB 0.453 19.451 19.000 -0.004 0.000 1.013 152 A HN 1.304 nan 8.150 nan 0.000 0.493 153 L N 2.682 123.905 121.223 -0.000 0.000 2.456 153 L HA 0.174 4.514 4.340 0.000 0.000 0.277 153 L C -0.139 176.664 176.870 -0.111 0.000 1.124 153 L CA 0.109 54.921 54.840 -0.047 0.000 0.880 153 L CB 0.160 42.195 42.059 -0.039 0.000 1.192 153 L HN 0.749 nan 8.230 nan 0.000 0.463 154 T N 4.662 119.153 114.554 -0.104 0.000 2.767 154 T HA 0.472 4.822 4.350 0.000 0.000 0.288 154 T C -0.335 174.265 174.700 -0.166 0.000 0.963 154 T CA -0.333 61.692 62.100 -0.125 0.000 1.019 154 T CB 1.434 70.270 68.868 -0.054 0.000 0.923 154 T HN 0.334 nan 8.240 nan 0.000 0.468 155 V N 2.387 122.143 119.914 -0.263 0.000 2.686 155 V HA 0.793 4.913 4.120 0.000 0.000 0.306 155 V C -0.246 175.791 176.094 -0.096 0.000 1.065 155 V CA -1.043 61.112 62.300 -0.241 0.000 0.894 155 V CB 1.829 33.349 31.823 -0.506 0.000 1.004 155 V HN 1.043 nan 8.190 nan 0.000 0.424 156 A N 3.897 126.721 122.820 0.005 0.000 2.337 156 A HA 0.905 5.225 4.320 0.000 0.000 0.329 156 A C -0.878 176.762 177.584 0.093 0.000 1.146 156 A CA -0.591 51.482 52.037 0.060 0.000 0.800 156 A CB 1.825 20.850 19.000 0.042 0.000 1.220 156 A HN 0.832 nan 8.150 nan 0.000 0.472 157 V N 3.479 123.457 119.914 0.106 0.000 2.380 157 V HA 0.442 4.562 4.120 0.000 0.000 0.272 157 V C -0.203 175.914 176.094 0.038 0.000 1.011 157 V CA -0.421 61.930 62.300 0.086 0.000 0.826 157 V CB 0.557 32.448 31.823 0.114 0.000 1.040 157 V HN 1.004 nan 8.190 nan 0.000 0.441 158 V N 1.409 121.331 119.914 0.013 0.000 2.815 158 V HA 0.955 5.075 4.120 0.000 0.000 0.314 158 V C 0.168 176.235 176.094 -0.045 0.000 1.064 158 V CA -0.414 61.876 62.300 -0.016 0.000 0.952 158 V CB 2.037 33.849 31.823 -0.018 0.000 1.020 158 V HN 0.743 nan 8.190 nan 0.000 0.439 159 T N 1.597 116.112 114.554 -0.065 0.000 2.929 159 T HA 0.756 5.106 4.350 0.000 0.000 0.284 159 T C -0.596 174.033 174.700 -0.118 0.000 1.014 159 T CA -0.657 61.383 62.100 -0.100 0.000 1.051 159 T CB 1.538 70.338 68.868 -0.114 0.000 1.028 159 T HN 0.606 nan 8.240 nan 0.000 0.485 160 L N 3.111 124.242 121.223 -0.153 0.000 2.360 160 L HA 0.581 4.921 4.340 0.000 0.000 0.271 160 L C -1.955 174.804 176.870 -0.185 0.000 1.057 160 L CA -2.378 52.371 54.840 -0.152 0.000 0.803 160 L CB 0.886 42.852 42.059 -0.155 0.000 1.207 160 L HN 0.597 nan 8.230 nan 0.000 0.445 161 P HA 0.127 nan 4.420 nan 0.000 0.277 161 P C -0.718 176.542 177.300 -0.067 0.000 1.240 161 P CA -0.335 62.732 63.100 -0.054 0.000 0.798 161 P CB 0.462 32.186 31.700 0.039 0.000 0.979 162 F N 0.270 120.272 119.950 0.088 0.000 2.471 162 F HA -0.031 4.496 4.527 0.000 0.000 0.353 162 F C 2.069 177.915 175.800 0.076 0.000 1.113 162 F CA 0.054 58.101 58.000 0.078 0.000 1.262 162 F CB 0.004 39.053 39.000 0.082 0.000 1.146 162 F HN 0.048 nan 8.300 nan 0.000 0.578 163 V N 3.180 123.270 119.914 0.295 0.000 2.469 163 V HA -0.358 3.762 4.120 0.000 0.000 0.251 163 V C 2.172 178.354 176.094 0.146 0.000 1.064 163 V CA 1.928 64.333 62.300 0.175 0.000 1.066 163 V CB -0.772 31.139 31.823 0.148 0.000 0.667 163 V HN 0.811 nan 8.190 nan 0.000 0.461 164 M N -0.504 119.195 119.600 0.166 0.000 2.267 164 M HA -0.220 4.260 4.480 0.000 0.000 0.263 164 M C 2.008 178.357 176.300 0.082 0.000 1.063 164 M CA 1.695 57.041 55.300 0.075 0.000 1.090 164 M CB -0.567 32.037 32.600 0.006 0.000 1.392 164 M HN 0.408 nan 8.290 nan 0.000 0.422 165 E N 0.408 120.693 120.200 0.142 0.000 2.409 165 E HA 0.102 4.452 4.350 0.000 0.000 0.198 165 E C 0.895 177.549 176.600 0.090 0.000 1.024 165 E CA 0.285 56.765 56.400 0.133 0.000 0.861 165 E CB -0.032 29.784 29.700 0.193 0.000 0.788 165 E HN 0.592 nan 8.360 nan 0.000 0.521 166 G N 1.066 109.912 108.800 0.076 0.000 2.663 166 G HA2 -0.262 3.698 3.960 0.000 0.000 0.686 166 G HA3 -0.262 3.698 3.960 0.000 0.000 0.686 166 G C 0.019 174.946 174.900 0.046 0.000 1.288 166 G CA -0.115 45.017 45.100 0.053 0.000 0.836 166 G HN 0.072 nan 8.290 nan 0.000 0.584 167 K N -0.598 119.823 120.400 0.034 0.000 2.001 167 K HA 0.056 4.376 4.320 0.000 0.000 0.208 167 K C 2.779 179.393 176.600 0.024 0.000 1.048 167 K CA 1.915 58.218 56.287 0.027 0.000 0.932 167 K CB -0.380 32.133 32.500 0.022 0.000 0.715 167 K HN 0.424 nan 8.250 nan 0.000 0.437 168 V N 1.247 121.176 119.914 0.025 0.000 2.250 168 V HA -0.323 3.797 4.120 0.000 0.000 0.250 168 V C 2.418 178.526 176.094 0.024 0.000 1.060 168 V CA 2.082 64.396 62.300 0.023 0.000 1.030 168 V CB -0.496 31.341 31.823 0.024 0.000 0.643 168 V HN 0.314 nan 8.190 nan 0.000 0.445 169 R N -0.744 119.776 120.500 0.033 0.000 2.096 169 R HA -0.203 4.137 4.340 0.000 0.000 0.240 169 R C 2.123 178.435 176.300 0.021 0.000 1.139 169 R CA 2.311 58.432 56.100 0.036 0.000 0.952 169 R CB -0.746 29.590 30.300 0.061 0.000 0.854 169 R HN 0.528 nan 8.270 nan 0.000 0.436 170 M N 0.273 119.884 119.600 0.019 0.000 2.086 170 M HA -0.107 4.373 4.480 0.000 0.000 0.261 170 M C 1.872 178.165 176.300 -0.013 0.000 1.067 170 M CA 1.847 57.146 55.300 -0.002 0.000 1.116 170 M CB -0.384 32.217 32.600 0.002 0.000 1.348 170 M HN -0.050 nan 8.290 nan 0.000 0.407 171 K N 0.358 120.758 120.400 -0.001 0.000 2.034 171 K HA -0.193 4.127 4.320 0.000 0.000 0.214 171 K C 1.561 178.159 176.600 -0.003 0.000 1.051 171 K CA 2.620 58.907 56.287 0.000 0.000 0.931 171 K CB -0.764 31.742 32.500 0.009 0.000 0.715 171 K HN 0.704 nan 8.250 nan 0.000 0.446 172 N N -0.508 118.192 118.700 0.001 0.000 2.120 172 N HA -0.154 4.586 4.740 0.000 0.000 0.188 172 N C 1.752 177.254 175.510 -0.012 0.000 1.024 172 N CA 0.861 53.911 53.050 0.000 0.000 0.852 172 N CB -0.246 38.245 38.487 0.006 0.000 1.003 172 N HN 0.341 nan 8.380 nan 0.000 0.424 173 A N 1.661 124.467 122.820 -0.024 0.000 1.883 173 A HA -0.188 4.132 4.320 0.000 0.000 0.217 173 A C 2.186 179.724 177.584 -0.077 0.000 1.186 173 A CA 1.414 53.422 52.037 -0.048 0.000 0.624 173 A CB -0.412 18.554 19.000 -0.058 0.000 0.822 173 A HN 0.141 nan 8.150 nan 0.000 0.444 174 M N -0.321 119.227 119.600 -0.086 0.000 2.080 174 M HA -0.155 4.325 4.480 0.000 0.000 0.260 174 M C 1.959 178.228 176.300 -0.051 0.000 1.068 174 M CA 1.681 56.905 55.300 -0.127 0.000 1.109 174 M CB -1.653 30.889 32.600 -0.096 0.000 1.342 174 M HN 0.554 nan 8.290 nan 0.000 0.405 175 E N -0.445 119.752 120.200 -0.005 0.000 2.110 175 E HA -0.138 4.212 4.350 0.000 0.000 0.193 175 E C 2.083 178.701 176.600 0.029 0.000 0.988 175 E CA 1.170 57.587 56.400 0.029 0.000 0.804 175 E CB -0.385 29.330 29.700 0.024 0.000 0.745 175 E HN 0.638 nan 8.360 nan 0.000 0.458 176 G N 1.487 110.292 108.800 0.007 0.000 2.418 176 G HA2 -0.255 3.705 3.960 0.000 0.000 0.217 176 G HA3 -0.255 3.705 3.960 0.000 0.000 0.217 176 G C 1.560 176.471 174.900 0.018 0.000 1.158 176 G CA 0.448 45.555 45.100 0.013 0.000 0.771 176 G HN 0.136 nan 8.290 nan 0.000 0.545 177 L N 0.674 121.885 121.223 -0.020 0.000 2.079 177 L HA -0.044 4.296 4.340 0.000 0.000 0.210 177 L C 2.616 179.575 176.870 0.148 0.000 1.081 177 L CA 2.405 57.231 54.840 -0.023 0.000 0.752 177 L CB -0.421 41.482 42.059 -0.260 0.000 0.896 177 L HN 0.334 nan 8.230 nan 0.000 0.433 178 E N -0.214 120.097 120.200 0.184 0.000 2.007 178 E HA -0.216 4.134 4.350 0.000 0.000 0.194 178 E C 2.334 178.987 176.600 0.089 0.000 0.999 178 E CA 1.577 58.118 56.400 0.235 0.000 0.811 178 E CB -0.203 29.600 29.700 0.172 0.000 0.762 178 E HN 0.350 nan 8.360 nan 0.000 0.450 179 R N -0.321 120.209 120.500 0.050 0.000 2.136 179 R HA -0.219 4.121 4.340 0.000 0.000 0.242 179 R C 2.471 178.757 176.300 -0.024 0.000 1.131 179 R CA 1.724 57.829 56.100 0.008 0.000 0.937 179 R CB -0.983 29.349 30.300 0.054 0.000 0.863 179 R HN 0.237 nan 8.270 nan 0.000 0.435 180 L N 1.745 122.993 121.223 0.042 0.000 2.051 180 L HA -0.272 4.068 4.340 0.000 0.000 0.214 180 L C 2.342 179.221 176.870 0.016 0.000 1.076 180 L CA 1.884 56.757 54.840 0.054 0.000 0.758 180 L CB -0.484 41.610 42.059 0.058 0.000 0.890 180 L HN 0.132 nan 8.230 nan 0.000 0.433 181 K N -0.957 119.458 120.400 0.024 0.000 2.063 181 K HA -0.244 4.077 4.320 0.000 0.000 0.208 181 K C 1.981 178.523 176.600 -0.097 0.000 1.048 181 K CA 1.841 58.129 56.287 0.002 0.000 0.928 181 K CB -0.123 32.395 32.500 0.030 0.000 0.713 181 K HN 0.508 nan 8.250 nan 0.000 0.442 182 Q N -0.873 118.793 119.800 -0.224 0.000 2.437 182 Q HA -0.115 4.225 4.340 0.000 0.000 0.210 182 Q C 0.333 176.069 176.000 -0.440 0.000 0.972 182 Q CA 0.822 56.399 55.803 -0.378 0.000 0.903 182 Q CB 0.171 28.587 28.738 -0.536 0.000 0.967 182 Q HN 0.441 nan 8.270 nan 0.000 0.486 183 H N -1.008 118.064 119.070 0.003 0.000 2.575 183 H HA 0.313 4.869 4.556 0.000 0.000 0.256 183 H C -0.381 174.941 175.328 -0.011 0.000 1.162 183 H CA 0.007 56.053 56.048 -0.004 0.000 0.969 183 H CB 0.533 30.294 29.762 -0.002 0.000 1.796 183 H HN -0.017 nan 8.280 nan 0.000 0.607 184 T N -0.520 114.066 114.554 0.053 0.000 2.916 184 T HA 0.200 4.550 4.350 0.000 0.000 0.292 184 T C 0.730 175.427 174.700 -0.004 0.000 1.055 184 T CA -0.665 61.448 62.100 0.021 0.000 1.009 184 T CB 2.688 71.565 68.868 0.016 0.000 1.118 184 T HN 0.013 nan 8.240 nan 0.000 0.497 185 D N 0.771 121.155 120.400 -0.027 0.000 2.262 185 D HA 0.078 4.718 4.640 0.000 0.000 0.212 185 D C 0.702 176.982 176.300 -0.034 0.000 0.964 185 D CA 1.079 55.057 54.000 -0.037 0.000 0.875 185 D CB 0.629 41.394 40.800 -0.059 0.000 0.996 185 D HN 0.582 nan 8.370 nan 0.000 0.497 186 T N 0.546 115.080 114.554 -0.033 0.000 3.335 186 T HA 0.344 4.694 4.350 0.000 0.000 0.321 186 T C -1.832 172.870 174.700 0.004 0.000 0.960 186 T CA -0.739 61.353 62.100 -0.014 0.000 1.034 186 T CB 0.727 69.584 68.868 -0.017 0.000 1.040 186 T HN -0.167 nan 8.240 nan 0.000 0.454 187 L N 6.634 127.872 121.223 0.025 0.000 2.257 187 L HA 0.716 5.056 4.340 0.000 0.000 0.290 187 L C -0.796 176.105 176.870 0.053 0.000 1.044 187 L CA -0.355 54.512 54.840 0.044 0.000 0.810 187 L CB 1.115 43.213 42.059 0.065 0.000 1.193 187 L HN 0.555 nan 8.230 nan 0.000 0.425 188 V N 6.267 126.213 119.914 0.053 0.000 2.347 188 V HA 0.510 4.630 4.120 0.000 0.000 0.280 188 V C -0.230 175.881 176.094 0.028 0.000 1.021 188 V CA -0.679 61.651 62.300 0.049 0.000 0.847 188 V CB 1.437 33.301 31.823 0.068 0.000 0.990 188 V HN 0.576 nan 8.190 nan 0.000 0.444 189 V N 3.524 123.444 119.914 0.011 0.000 2.495 189 V HA 0.738 4.858 4.120 0.000 0.000 0.298 189 V C -0.696 175.375 176.094 -0.038 0.000 1.031 189 V CA -0.829 61.456 62.300 -0.024 0.000 0.871 189 V CB 1.664 33.454 31.823 -0.054 0.000 0.988 189 V HN 0.567 nan 8.190 nan 0.000 0.432 190 I N 5.798 126.333 120.570 -0.059 0.000 2.339 190 I HA 0.538 4.708 4.170 0.000 0.000 0.290 190 I C -2.507 173.540 176.117 -0.117 0.000 0.994 190 I CA -2.284 58.971 61.300 -0.075 0.000 1.191 190 I CB 1.822 39.778 38.000 -0.074 0.000 1.343 190 I HN 0.456 nan 8.210 nan 0.000 0.458 191 P HA 0.285 nan 4.420 nan 0.000 0.256 191 P C 0.288 177.454 177.300 -0.224 0.000 1.689 191 P CA -0.188 62.823 63.100 -0.149 0.000 1.124 191 P CB 0.082 31.723 31.700 -0.098 0.000 1.766 192 N N 1.556 120.042 118.700 -0.356 0.000 2.242 192 N HA -0.283 4.457 4.740 0.000 0.000 0.191 192 N C 1.629 176.736 175.510 -0.671 0.000 1.005 192 N CA 0.845 53.513 53.050 -0.636 0.000 0.877 192 N CB 0.018 37.848 38.487 -1.095 0.000 0.983 192 N HN 0.372 nan 8.380 nan 0.000 0.439 193 E N 1.646 121.607 120.200 -0.399 0.000 2.058 193 E HA -0.150 4.200 4.350 0.000 0.000 0.194 193 E C 1.397 177.978 176.600 -0.031 0.000 0.997 193 E CA 1.310 57.657 56.400 -0.088 0.000 0.801 193 E CB 0.027 29.739 29.700 0.020 0.000 0.746 193 E HN 0.080 nan 8.360 nan 0.000 0.450 194 K N 0.053 120.418 120.400 -0.057 0.000 2.362 194 K HA -0.141 4.179 4.320 0.000 0.000 0.202 194 K C 1.850 178.434 176.600 -0.026 0.000 1.045 194 K CA 0.416 56.695 56.287 -0.014 0.000 0.936 194 K CB -0.330 32.156 32.500 -0.024 0.000 0.747 194 K HN 0.193 nan 8.250 nan 0.000 0.467 195 L N -0.133 121.022 121.223 -0.112 0.000 2.127 195 L HA -0.134 4.206 4.340 0.000 0.000 0.211 195 L C 1.806 178.624 176.870 -0.086 0.000 1.089 195 L CA 1.440 56.204 54.840 -0.126 0.000 0.757 195 L CB -0.661 41.290 42.059 -0.179 0.000 0.899 195 L HN 0.042 nan 8.230 nan 0.000 0.434 196 F N -0.438 119.586 119.950 0.124 0.000 2.604 196 F HA -0.073 4.454 4.527 0.000 0.000 0.298 196 F C 2.249 178.077 175.800 0.047 0.000 1.131 196 F CA 0.443 58.489 58.000 0.077 0.000 1.457 196 F CB -0.645 38.398 39.000 0.072 0.000 1.095 196 F HN 0.226 nan 8.300 nan 0.000 0.574 197 E N -0.437 119.868 120.200 0.175 0.000 2.502 197 E HA 0.029 4.379 4.350 0.000 0.000 0.194 197 E C 1.739 178.387 176.600 0.080 0.000 1.062 197 E CA 0.238 56.705 56.400 0.112 0.000 0.867 197 E CB 0.180 29.926 29.700 0.077 0.000 0.888 197 E HN 0.428 nan 8.360 nan 0.000 0.510 198 I N -1.119 119.499 120.570 0.081 0.000 3.534 198 I HA 0.042 4.212 4.170 0.000 0.000 0.251 198 I C 0.850 177.011 176.117 0.073 0.000 1.136 198 I CA -0.041 61.293 61.300 0.056 0.000 1.475 198 I CB 0.394 38.413 38.000 0.031 0.000 1.526 198 I HN -0.141 nan 8.210 nan 0.000 0.454 199 V N 2.085 122.054 119.914 0.093 0.000 3.083 199 V HA 0.259 4.380 4.120 0.000 0.000 0.306 199 V C -2.133 174.071 176.094 0.183 0.000 1.077 199 V CA -1.498 60.870 62.300 0.115 0.000 1.073 199 V CB 1.471 33.352 31.823 0.098 0.000 1.081 199 V HN -0.000 nan 8.190 nan 0.000 0.474 200 P HA 0.225 nan 4.420 nan 0.000 0.278 200 P C -0.961 176.403 177.300 0.107 0.000 1.266 200 P CA -0.609 62.552 63.100 0.102 0.000 0.807 200 P CB 0.360 32.088 31.700 0.047 0.000 1.094 201 N N 1.224 119.894 118.700 -0.050 0.000 2.407 201 N HA 0.196 4.936 4.740 0.000 0.000 0.250 201 N C 0.043 175.470 175.510 -0.137 0.000 1.236 201 N CA 0.862 53.765 53.050 -0.245 0.000 0.879 201 N CB -0.079 38.258 38.487 -0.249 0.000 1.088 201 N HN 0.457 nan 8.380 nan 0.000 0.450 202 M N -1.359 118.129 119.600 -0.186 0.000 2.694 202 M HA 0.456 4.936 4.480 0.000 0.000 0.276 202 M C -3.156 173.063 176.300 -0.135 0.000 1.167 202 M CA -1.624 53.624 55.300 -0.087 0.000 0.849 202 M CB 1.515 34.125 32.600 0.016 0.000 1.705 202 M HN 0.013 nan 8.290 nan 0.000 0.504 203 P HA 0.025 nan 4.420 nan 0.000 0.266 203 P C 0.646 177.804 177.300 -0.237 0.000 1.193 203 P CA -0.523 62.484 63.100 -0.155 0.000 0.770 203 P CB 0.536 32.172 31.700 -0.107 0.000 0.836 204 L N 2.580 123.612 121.223 -0.318 0.000 2.447 204 L HA -0.181 4.159 4.340 0.000 0.000 0.225 204 L C 1.689 178.149 176.870 -0.683 0.000 1.148 204 L CA 1.917 56.408 54.840 -0.581 0.000 0.808 204 L CB -0.481 41.290 42.059 -0.480 0.000 0.928 204 L HN 0.497 nan 8.230 nan 0.000 0.448 205 K N -0.589 119.625 120.400 -0.310 0.000 2.044 205 K HA -0.148 4.172 4.320 0.000 0.000 0.204 205 K C 2.003 178.575 176.600 -0.048 0.000 1.049 205 K CA 0.710 56.925 56.287 -0.119 0.000 0.945 205 K CB 0.165 32.647 32.500 -0.029 0.000 0.724 205 K HN 0.220 nan 8.250 nan 0.000 0.440 206 L N 1.270 122.448 121.223 -0.075 0.000 2.109 206 L HA 0.047 4.387 4.340 0.000 0.000 0.207 206 L C 2.539 179.401 176.870 -0.013 0.000 1.086 206 L CA 1.696 56.527 54.840 -0.015 0.000 0.760 206 L CB -1.313 40.737 42.059 -0.015 0.000 0.910 206 L HN 0.213 nan 8.230 nan 0.000 0.437 207 A N -0.341 122.398 122.820 -0.135 0.000 1.903 207 A HA -0.262 4.058 4.320 0.000 0.000 0.219 207 A C 2.180 179.813 177.584 0.081 0.000 1.191 207 A CA 1.838 53.766 52.037 -0.182 0.000 0.638 207 A CB -0.968 17.582 19.000 -0.749 0.000 0.823 207 A HN 0.308 nan 8.150 nan 0.000 0.451 208 F N 0.445 120.422 119.950 0.045 0.000 2.154 208 F HA -0.188 4.339 4.527 0.000 0.000 0.301 208 F C 2.299 178.149 175.800 0.083 0.000 1.087 208 F CA 1.513 59.593 58.000 0.135 0.000 1.274 208 F CB -0.508 38.547 39.000 0.092 0.000 1.009 208 F HN 0.154 nan 8.300 nan 0.000 0.485 209 K N 0.221 120.764 120.400 0.238 0.000 2.057 209 K HA -0.095 4.225 4.320 0.000 0.000 0.207 209 K C 2.359 179.025 176.600 0.110 0.000 1.049 209 K CA 1.029 57.399 56.287 0.138 0.000 0.931 209 K CB -1.219 31.336 32.500 0.091 0.000 0.714 209 K HN 0.168 nan 8.250 nan 0.000 0.440 210 V N 1.893 121.873 119.914 0.110 0.000 2.252 210 V HA -0.300 3.820 4.120 0.000 0.000 0.249 210 V C 2.518 178.663 176.094 0.084 0.000 1.056 210 V CA 2.169 64.517 62.300 0.080 0.000 1.022 210 V CB -0.962 30.902 31.823 0.068 0.000 0.641 210 V HN 0.328 nan 8.190 nan 0.000 0.445 211 A N -0.173 122.736 122.820 0.148 0.000 1.892 211 A HA -0.315 4.005 4.320 0.000 0.000 0.218 211 A C 2.024 179.641 177.584 0.055 0.000 1.188 211 A CA 2.206 54.306 52.037 0.104 0.000 0.631 211 A CB -0.822 18.293 19.000 0.192 0.000 0.822 211 A HN 0.596 nan 8.150 nan 0.000 0.447 212 D N -0.596 119.847 120.400 0.072 0.000 2.133 212 D HA -0.200 4.440 4.640 0.000 0.000 0.192 212 D C 1.878 178.186 176.300 0.013 0.000 1.001 212 D CA 1.867 55.885 54.000 0.029 0.000 0.844 212 D CB -0.324 40.498 40.800 0.037 0.000 0.944 212 D HN 0.496 nan 8.370 nan 0.000 0.447 213 E N 0.591 120.803 120.200 0.021 0.000 2.012 213 E HA -0.142 4.208 4.350 0.000 0.000 0.197 213 E C 2.320 178.916 176.600 -0.006 0.000 1.007 213 E CA 0.591 56.995 56.400 0.006 0.000 0.816 213 E CB -0.537 29.169 29.700 0.010 0.000 0.762 213 E HN 0.028 nan 8.360 nan 0.000 0.451 214 V N 0.819 120.730 119.914 -0.005 0.000 2.363 214 V HA -0.309 3.811 4.120 0.000 0.000 0.254 214 V C 2.464 178.545 176.094 -0.022 0.000 1.074 214 V CA 1.874 64.165 62.300 -0.016 0.000 1.069 214 V CB -0.547 31.263 31.823 -0.021 0.000 0.659 214 V HN 0.269 nan 8.190 nan 0.000 0.455 215 L N -1.306 119.904 121.223 -0.021 0.000 2.005 215 L HA -0.163 4.177 4.340 0.000 0.000 0.207 215 L C 2.388 179.239 176.870 -0.032 0.000 1.072 215 L CA 1.426 56.250 54.840 -0.026 0.000 0.744 215 L CB -0.417 41.625 42.059 -0.028 0.000 0.895 215 L HN 0.231 nan 8.230 nan 0.000 0.433 216 I N 0.124 120.676 120.570 -0.030 0.000 2.151 216 I HA -0.336 3.834 4.170 0.000 0.000 0.243 216 I C 2.378 178.468 176.117 -0.045 0.000 1.080 216 I CA 1.379 62.657 61.300 -0.037 0.000 1.339 216 I CB -0.814 37.169 38.000 -0.029 0.000 1.039 216 I HN 0.304 nan 8.210 nan 0.000 0.409 217 N N 0.448 119.125 118.700 -0.040 0.000 2.084 217 N HA -0.141 4.599 4.740 0.000 0.000 0.190 217 N C 1.898 177.379 175.510 -0.048 0.000 1.030 217 N CA 1.718 54.739 53.050 -0.048 0.000 0.849 217 N CB -0.122 38.340 38.487 -0.042 0.000 1.012 217 N HN 0.387 nan 8.380 nan 0.000 0.423 218 A N 0.618 123.417 122.820 -0.035 0.000 1.877 218 A HA -0.084 4.236 4.320 0.000 0.000 0.216 218 A C 2.601 180.159 177.584 -0.044 0.000 1.186 218 A CA 1.556 53.579 52.037 -0.023 0.000 0.620 218 A CB -0.868 18.126 19.000 -0.009 0.000 0.822 218 A HN 0.153 nan 8.150 nan 0.000 0.443 219 V N 0.030 119.901 119.914 -0.072 0.000 2.255 219 V HA -0.234 3.887 4.120 0.000 0.000 0.243 219 V C 2.537 178.508 176.094 -0.204 0.000 1.038 219 V CA 2.327 64.533 62.300 -0.157 0.000 1.008 219 V CB -0.668 31.078 31.823 -0.130 0.000 0.645 219 V HN 0.666 nan 8.190 nan 0.000 0.449 220 K N 0.093 120.415 120.400 -0.130 0.000 2.020 220 K HA -0.204 4.116 4.320 0.000 0.000 0.212 220 K C 2.168 178.729 176.600 -0.065 0.000 1.050 220 K CA 1.916 58.140 56.287 -0.105 0.000 0.929 220 K CB -0.837 31.621 32.500 -0.069 0.000 0.714 220 K HN 0.490 nan 8.250 nan 0.000 0.443 221 G N 1.595 110.367 108.800 -0.047 0.000 2.529 221 G HA2 -0.300 3.660 3.960 0.000 0.000 0.219 221 G HA3 -0.300 3.660 3.960 0.000 0.000 0.219 221 G C 1.531 176.522 174.900 0.153 0.000 1.177 221 G CA 1.138 46.248 45.100 0.018 0.000 0.773 221 G HN 0.261 nan 8.290 nan 0.000 0.573 222 L N -0.226 121.010 121.223 0.021 0.000 1.976 222 L HA -0.114 4.226 4.340 0.000 0.000 0.209 222 L C 3.101 179.940 176.870 -0.053 0.000 1.071 222 L CA 0.963 55.811 54.840 0.014 0.000 0.746 222 L CB -0.560 41.493 42.059 -0.009 0.000 0.890 222 L HN 0.142 nan 8.230 nan 0.000 0.432 223 V N 0.052 119.799 119.914 -0.278 0.000 2.231 223 V HA -0.340 3.780 4.120 0.000 0.000 0.248 223 V C 2.326 178.393 176.094 -0.045 0.000 1.054 223 V CA 2.097 64.258 62.300 -0.232 0.000 1.015 223 V CB -0.569 31.050 31.823 -0.340 0.000 0.638 223 V HN 0.500 nan 8.190 nan 0.000 0.444 224 E N -0.263 119.933 120.200 -0.007 0.000 2.333 224 E HA -0.220 4.130 4.350 0.000 0.000 0.198 224 E C 1.979 178.580 176.600 0.001 0.000 1.007 224 E CA 0.974 57.405 56.400 0.052 0.000 0.845 224 E CB -0.215 29.557 29.700 0.120 0.000 0.766 224 E HN 0.489 nan 8.360 nan 0.000 0.507 225 L N 0.304 121.481 121.223 -0.075 0.000 2.376 225 L HA -0.048 4.292 4.340 0.000 0.000 0.219 225 L C 1.693 178.453 176.870 -0.183 0.000 1.133 225 L CA 1.326 55.920 54.840 -0.409 0.000 0.816 225 L CB 0.078 41.988 42.059 -0.249 0.000 0.933 225 L HN 0.032 nan 8.230 nan 0.000 0.449 226 I N -1.368 119.176 120.570 -0.043 0.000 3.039 226 I HA -0.057 4.113 4.170 0.000 0.000 0.270 226 I C 1.914 178.044 176.117 0.023 0.000 1.150 226 I CA 1.080 62.399 61.300 0.033 0.000 1.448 226 I CB -0.114 37.979 38.000 0.155 0.000 1.197 226 I HN 0.362 nan 8.210 nan 0.000 0.450 227 T N -2.073 112.487 114.554 0.009 0.000 3.060 227 T HA 0.088 4.438 4.350 0.000 0.000 0.249 227 T C 0.745 175.439 174.700 -0.010 0.000 1.079 227 T CA -0.126 61.972 62.100 -0.002 0.000 1.013 227 T CB 0.096 68.963 68.868 -0.003 0.000 0.975 227 T HN -0.012 nan 8.240 nan 0.000 0.518 228 K N 1.729 122.122 120.400 -0.012 0.000 2.185 228 K HA 0.236 4.556 4.320 0.000 0.000 0.269 228 K C -1.118 175.475 176.600 -0.011 0.000 0.987 228 K CA -0.675 55.612 56.287 -0.000 0.000 0.865 228 K CB 0.836 33.355 32.500 0.032 0.000 1.090 228 K HN 0.107 nan 8.250 nan 0.000 0.450 229 D N 2.705 123.103 120.400 -0.002 0.000 2.383 229 D HA 0.141 4.781 4.640 0.000 0.000 0.252 229 D C 0.144 176.448 176.300 0.007 0.000 1.166 229 D CA 0.405 54.403 54.000 -0.003 0.000 0.879 229 D CB 1.592 42.392 40.800 0.001 0.000 1.164 229 D HN 0.747 nan 8.370 nan 0.000 0.462 230 G N 0.754 109.554 108.800 0.001 0.000 3.251 230 G HA2 0.369 4.329 3.960 0.000 0.000 0.248 230 G HA3 0.369 4.329 3.960 0.000 0.000 0.248 230 G C 0.830 175.741 174.900 0.019 0.000 1.320 230 G CA -0.620 44.490 45.100 0.017 0.000 0.982 230 G HN 0.422 nan 8.290 nan 0.000 0.575 231 L N -0.368 120.874 121.223 0.032 0.000 2.552 231 L HA 0.338 4.678 4.340 0.000 0.000 0.227 231 L C 0.293 177.184 176.870 0.035 0.000 1.146 231 L CA 0.747 55.608 54.840 0.034 0.000 0.858 231 L CB -0.364 41.721 42.059 0.044 0.000 0.969 231 L HN 0.121 nan 8.230 nan 0.000 0.451 232 I N -0.921 119.665 120.570 0.027 0.000 2.647 232 I HA 0.171 4.341 4.170 0.000 0.000 0.295 232 I C -0.476 175.622 176.117 -0.031 0.000 1.078 232 I CA -0.642 60.667 61.300 0.016 0.000 1.048 232 I CB 2.228 40.259 38.000 0.052 0.000 1.239 232 I HN -0.042 nan 8.210 nan 0.000 0.421 233 N N 3.248 121.924 118.700 -0.041 0.000 2.470 233 N HA 0.281 5.021 4.740 0.000 0.000 0.268 233 N C -0.892 174.553 175.510 -0.108 0.000 1.136 233 N CA -0.134 52.883 53.050 -0.055 0.000 0.961 233 N CB 1.766 40.232 38.487 -0.035 0.000 1.067 233 N HN 0.223 nan 8.380 nan 0.000 0.468 234 V N 2.770 122.628 119.914 -0.093 0.000 2.325 234 V HA 0.187 4.307 4.120 0.000 0.000 0.280 234 V C -0.956 175.110 176.094 -0.047 0.000 1.016 234 V CA -0.765 61.465 62.300 -0.116 0.000 0.818 234 V CB 1.084 32.832 31.823 -0.126 0.000 1.019 234 V HN 0.625 nan 8.190 nan 0.000 0.434 235 D N 4.342 124.711 120.400 -0.051 0.000 2.343 235 D HA 0.108 4.748 4.640 0.000 0.000 0.255 235 D C 0.709 177.027 176.300 0.029 0.000 1.187 235 D CA -0.006 53.995 54.000 0.002 0.000 0.875 235 D CB 0.967 41.755 40.800 -0.021 0.000 1.136 235 D HN 0.507 nan 8.370 nan 0.000 0.469 236 F N 4.138 124.065 119.950 -0.039 0.000 2.202 236 F HA -0.123 4.404 4.527 0.000 0.000 0.301 236 F C 2.016 177.800 175.800 -0.026 0.000 1.082 236 F CA 1.533 59.516 58.000 -0.028 0.000 1.313 236 F CB -0.124 38.863 39.000 -0.021 0.000 1.024 236 F HN 0.495 nan 8.300 nan 0.000 0.495 237 A N -0.264 122.541 122.820 -0.025 0.000 1.972 237 A HA -0.183 4.137 4.320 0.000 0.000 0.219 237 A C 1.992 179.475 177.584 -0.167 0.000 1.169 237 A CA 2.005 53.984 52.037 -0.096 0.000 0.635 237 A CB -0.756 18.240 19.000 -0.007 0.000 0.810 237 A HN 0.433 nan 8.150 nan 0.000 0.446 238 D N -0.502 119.812 120.400 -0.143 0.000 2.162 238 D HA -0.034 4.606 4.640 0.000 0.000 0.205 238 D C 2.111 178.304 176.300 -0.178 0.000 0.964 238 D CA 1.151 55.071 54.000 -0.133 0.000 0.847 238 D CB -0.357 40.381 40.800 -0.103 0.000 0.988 238 D HN 0.201 nan 8.370 nan 0.000 0.480 239 V N 1.392 121.167 119.914 -0.231 0.000 2.332 239 V HA -0.264 3.856 4.120 0.000 0.000 0.248 239 V C 2.485 178.394 176.094 -0.308 0.000 1.055 239 V CA 1.670 63.828 62.300 -0.235 0.000 1.038 239 V CB -0.396 31.287 31.823 -0.234 0.000 0.651 239 V HN 0.131 nan 8.190 nan 0.000 0.450 240 K N -0.074 120.022 120.400 -0.506 0.000 2.097 240 K HA -0.128 4.192 4.320 0.000 0.000 0.206 240 K C 2.151 178.611 176.600 -0.233 0.000 1.049 240 K CA 1.429 57.445 56.287 -0.452 0.000 0.933 240 K CB -0.298 31.847 32.500 -0.591 0.000 0.717 240 K HN 0.452 nan 8.250 nan 0.000 0.442 241 A N 0.151 122.859 122.820 -0.187 0.000 1.897 241 A HA -0.056 4.265 4.320 0.000 0.000 0.215 241 A C 2.123 179.654 177.584 -0.089 0.000 1.181 241 A CA 1.294 53.264 52.037 -0.113 0.000 0.620 241 A CB -0.327 18.620 19.000 -0.089 0.000 0.821 241 A HN 0.147 nan 8.150 nan 0.000 0.443 242 V N -0.260 119.599 119.914 -0.092 0.000 2.548 242 V HA -0.164 3.956 4.120 0.000 0.000 0.249 242 V C 2.338 178.398 176.094 -0.056 0.000 1.055 242 V CA 1.789 64.053 62.300 -0.060 0.000 1.065 242 V CB -0.608 31.186 31.823 -0.047 0.000 0.681 242 V HN 0.544 nan 8.190 nan 0.000 0.462 243 M N -0.433 119.118 119.600 -0.081 0.000 2.502 243 M HA 0.098 4.578 4.480 0.000 0.000 0.243 243 M C 1.610 177.865 176.300 -0.076 0.000 1.130 243 M CA 0.299 55.556 55.300 -0.071 0.000 1.055 243 M CB -0.302 32.247 32.600 -0.084 0.000 1.457 243 M HN 0.277 nan 8.290 nan 0.000 0.488 244 N N 2.369 121.019 118.700 -0.083 0.000 2.520 244 N HA -0.079 4.661 4.740 0.000 0.000 0.185 244 N C 0.209 175.689 175.510 -0.049 0.000 1.068 244 N CA 0.939 53.947 53.050 -0.070 0.000 0.911 244 N CB -0.019 38.425 38.487 -0.072 0.000 0.961 244 N HN 0.665 nan 8.380 nan 0.000 0.446 245 N N -2.933 115.741 118.700 -0.043 0.000 2.390 245 N HA 0.148 4.888 4.740 0.000 0.000 0.259 245 N C 1.190 176.684 175.510 -0.025 0.000 1.395 245 N CA -0.182 52.849 53.050 -0.032 0.000 0.852 245 N CB 0.145 38.614 38.487 -0.029 0.000 1.371 245 N HN -0.183 nan 8.380 nan 0.000 0.491 246 G N 0.548 109.333 108.800 -0.025 0.000 2.475 246 G HA2 0.101 4.061 3.960 0.000 0.000 0.220 246 G HA3 0.101 4.061 3.960 0.000 0.000 0.220 246 G C 1.165 176.062 174.900 -0.005 0.000 1.125 246 G CA 0.837 45.930 45.100 -0.012 0.000 0.755 246 G HN 0.733 nan 8.290 nan 0.000 0.565 247 G N -0.226 108.567 108.800 -0.010 0.000 2.591 247 G HA2 -0.318 3.642 3.960 0.000 0.000 0.298 247 G HA3 -0.318 3.642 3.960 0.000 0.000 0.298 247 G C 0.172 175.080 174.900 0.013 0.000 1.195 247 G CA 0.220 45.315 45.100 -0.008 0.000 0.989 247 G HN 0.726 nan 8.290 nan 0.000 0.551 248 L N 1.484 122.720 121.223 0.022 0.000 2.312 248 L HA 0.647 4.987 4.340 0.000 0.000 0.281 248 L C 0.614 177.511 176.870 0.044 0.000 1.070 248 L CA -0.086 54.787 54.840 0.054 0.000 0.805 248 L CB 1.188 43.295 42.059 0.079 0.000 1.174 248 L HN 1.236 nan 8.230 nan 0.000 0.434 249 A N 6.030 128.879 122.820 0.049 0.000 2.449 249 A HA 0.779 5.099 4.320 0.000 0.000 0.302 249 A C -0.988 176.619 177.584 0.039 0.000 1.048 249 A CA -0.647 51.415 52.037 0.041 0.000 0.708 249 A CB 1.920 20.945 19.000 0.041 0.000 1.274 249 A HN 0.712 nan 8.150 nan 0.000 0.410 250 M N 3.148 122.768 119.600 0.033 0.000 2.253 250 M HA 0.389 4.869 4.480 0.000 0.000 0.314 250 M C -0.219 176.094 176.300 0.022 0.000 1.019 250 M CA -0.391 54.923 55.300 0.024 0.000 0.932 250 M CB 1.825 34.437 32.600 0.020 0.000 1.606 250 M HN 0.806 nan 8.290 nan 0.000 0.430 251 I N 1.629 122.209 120.570 0.016 0.000 3.060 251 I HA 0.501 4.671 4.170 0.000 0.000 0.285 251 I C 0.077 176.200 176.117 0.009 0.000 1.190 251 I CA 0.454 61.763 61.300 0.015 0.000 1.363 251 I CB 0.885 38.888 38.000 0.006 0.000 1.396 251 I HN 0.803 nan 8.210 nan 0.000 0.607 252 G N 7.427 116.233 108.800 0.010 0.000 2.659 252 G HA2 0.530 4.490 3.960 0.000 0.000 0.291 252 G HA3 0.530 4.490 3.960 0.000 0.000 0.291 252 G C -1.340 173.563 174.900 0.005 0.000 1.379 252 G CA -0.497 44.608 45.100 0.008 0.000 1.254 252 G HN 0.547 nan 8.290 nan 0.000 0.590 253 I N 1.314 121.884 120.570 -0.001 0.000 2.603 253 I HA 0.875 5.045 4.170 0.000 0.000 0.300 253 I C 0.583 176.698 176.117 -0.003 0.000 1.017 253 I CA -0.917 60.380 61.300 -0.005 0.000 1.098 253 I CB 2.579 40.572 38.000 -0.011 0.000 1.279 253 I HN 0.665 nan 8.210 nan 0.000 0.437 254 G N 3.329 112.126 108.800 -0.005 0.000 2.660 254 G HA2 0.766 4.726 3.960 0.000 0.000 0.290 254 G HA3 0.766 4.726 3.960 0.000 0.000 0.290 254 G C -1.971 172.925 174.900 -0.007 0.000 1.432 254 G CA -0.501 44.597 45.100 -0.003 0.000 0.807 254 G HN 0.740 nan 8.290 nan 0.000 0.485 255 E N -1.313 118.884 120.200 -0.004 0.000 2.431 255 E HA 0.558 4.908 4.350 0.000 0.000 0.287 255 E C -1.359 175.240 176.600 -0.002 0.000 1.032 255 E CA -0.912 55.485 56.400 -0.006 0.000 0.839 255 E CB 1.370 31.064 29.700 -0.010 0.000 1.218 255 E HN 0.604 nan 8.360 nan 0.000 0.424 256 S N 0.059 115.758 115.700 -0.002 0.000 2.667 256 S HA 0.430 4.900 4.470 0.000 0.000 0.292 256 S C -0.895 173.705 174.600 -0.000 0.000 1.126 256 S CA -0.335 57.865 58.200 0.000 0.000 0.881 256 S CB 1.899 65.100 63.200 0.001 0.000 1.132 256 S HN 0.696 nan 8.310 nan 0.000 0.492 257 D N 0.273 120.674 120.400 0.001 0.000 2.415 257 D HA 0.154 4.794 4.640 0.000 0.000 0.269 257 D C 1.049 177.350 176.300 0.002 0.000 1.099 257 D CA 0.560 54.561 54.000 0.001 0.000 0.865 257 D CB 0.354 41.155 40.800 0.001 0.000 1.359 257 D HN 0.577 nan 8.370 nan 0.000 0.506 258 S N 0.460 116.162 115.700 0.002 0.000 2.700 258 S HA 0.006 4.476 4.470 0.000 0.000 0.250 258 S C 1.420 176.021 174.600 0.002 0.000 1.355 258 S CA 0.038 58.239 58.200 0.002 0.000 0.970 258 S CB 0.447 63.648 63.200 0.002 0.000 0.975 258 S HN -0.027 nan 8.310 nan 0.000 0.563 259 E N 1.466 121.668 120.200 0.002 0.000 2.028 259 E HA -0.068 4.282 4.350 0.000 0.000 0.190 259 E C 1.077 177.678 176.600 0.002 0.000 0.984 259 E CA 1.089 57.491 56.400 0.002 0.000 0.800 259 E CB -0.269 29.432 29.700 0.002 0.000 0.758 259 E HN 0.741 nan 8.360 nan 0.000 0.448 260 K N 2.512 122.913 120.400 0.002 0.000 3.173 260 K HA 0.122 4.442 4.320 0.000 0.000 0.255 260 K C 1.148 177.749 176.600 0.002 0.000 1.235 260 K CA -0.138 56.150 56.287 0.001 0.000 1.250 260 K CB -0.120 32.380 32.500 0.001 0.000 1.382 260 K HN 0.102 nan 8.250 nan 0.000 0.421 261 R N 0.272 120.773 120.500 0.002 0.000 2.112 261 R HA -0.240 4.100 4.340 0.000 0.000 0.242 261 R C 1.927 178.228 176.300 0.003 0.000 1.137 261 R CA 1.746 57.847 56.100 0.002 0.000 0.944 261 R CB -1.128 29.174 30.300 0.002 0.000 0.857 261 R HN 0.214 nan 8.270 nan 0.000 0.435 262 A N 1.750 124.572 122.820 0.003 0.000 1.859 262 A HA -0.270 4.050 4.320 0.000 0.000 0.217 262 A C 2.289 179.874 177.584 0.002 0.000 1.198 262 A CA 2.111 54.151 52.037 0.004 0.000 0.629 262 A CB -0.637 18.366 19.000 0.004 0.000 0.830 262 A HN 0.447 nan 8.150 nan 0.000 0.446 263 K N -0.269 120.132 120.400 0.000 0.000 2.211 263 K HA -0.165 4.155 4.320 0.000 0.000 0.204 263 K C 1.897 178.497 176.600 -0.000 0.000 1.047 263 K CA 1.898 58.184 56.287 -0.001 0.000 0.935 263 K CB -0.135 32.364 32.500 -0.002 0.000 0.728 263 K HN 0.687 nan 8.250 nan 0.000 0.452 264 E N -0.866 119.335 120.200 0.001 0.000 2.030 264 E HA -0.030 4.320 4.350 0.000 0.000 0.189 264 E C 1.980 178.581 176.600 0.002 0.000 0.974 264 E CA 0.635 57.036 56.400 0.002 0.000 0.807 264 E CB -0.146 29.555 29.700 0.002 0.000 0.771 264 E HN 0.376 nan 8.360 nan 0.000 0.451 265 A N 1.116 123.937 122.820 0.002 0.000 1.915 265 A HA -0.246 4.074 4.320 0.000 0.000 0.220 265 A C 2.454 180.040 177.584 0.003 0.000 1.198 265 A CA 1.957 53.995 52.037 0.002 0.000 0.647 265 A CB -1.067 17.933 19.000 0.001 0.000 0.825 265 A HN 0.153 nan 8.150 nan 0.000 0.456 266 V N 0.835 120.751 119.914 0.004 0.000 2.220 266 V HA -0.285 3.835 4.120 0.000 0.000 0.246 266 V C 2.875 178.971 176.094 0.004 0.000 1.049 266 V CA 2.581 64.884 62.300 0.005 0.000 1.003 266 V CB -1.382 30.442 31.823 0.001 0.000 0.634 266 V HN 0.799 nan 8.190 nan 0.000 0.444 267 S N -0.529 115.172 115.700 0.003 0.000 2.469 267 S HA -0.189 4.281 4.470 0.000 0.000 0.238 267 S C 1.881 176.483 174.600 0.004 0.000 0.998 267 S CA 1.816 60.018 58.200 0.003 0.000 0.957 267 S CB -0.571 62.630 63.200 0.002 0.000 0.764 267 S HN 0.560 nan 8.310 nan 0.000 0.514 268 M N 1.340 120.943 119.600 0.004 0.000 2.193 268 M HA 0.126 4.606 4.480 0.000 0.000 0.265 268 M C 2.327 178.631 176.300 0.005 0.000 1.071 268 M CA 1.356 56.659 55.300 0.005 0.000 1.140 268 M CB -0.394 32.209 32.600 0.004 0.000 1.369 268 M HN 0.463 nan 8.290 nan 0.000 0.423 269 A N 0.489 123.312 122.820 0.005 0.000 1.898 269 A HA -0.097 4.223 4.320 0.000 0.000 0.216 269 A C 1.936 179.524 177.584 0.008 0.000 1.181 269 A CA 1.124 53.165 52.037 0.006 0.000 0.620 269 A CB -0.990 18.015 19.000 0.008 0.000 0.819 269 A HN 0.565 nan 8.150 nan 0.000 0.442 270 L N -0.716 120.512 121.223 0.008 0.000 2.450 270 L HA -0.116 4.224 4.340 0.000 0.000 0.224 270 L C 1.036 177.911 176.870 0.008 0.000 1.149 270 L CA 1.010 55.855 54.840 0.009 0.000 0.816 270 L CB -0.330 41.734 42.059 0.007 0.000 0.932 270 L HN 0.503 nan 8.230 nan 0.000 0.449 271 N N -1.751 116.954 118.700 0.008 0.000 2.238 271 N HA 0.031 4.771 4.740 0.000 0.000 0.235 271 N C 0.026 175.542 175.510 0.009 0.000 1.209 271 N CA -0.237 52.818 53.050 0.009 0.000 0.879 271 N CB 0.840 39.332 38.487 0.008 0.000 1.136 271 N HN -0.045 nan 8.380 nan 0.000 0.517 272 S N 2.090 117.795 115.700 0.008 0.000 2.510 272 S HA 0.133 4.603 4.470 0.000 0.000 0.279 272 S C -1.213 173.391 174.600 0.006 0.000 1.284 272 S CA -1.450 56.754 58.200 0.006 0.000 1.059 272 S CB 0.693 63.895 63.200 0.003 0.000 0.901 272 S HN 0.170 nan 8.310 nan 0.000 0.491 273 P HA -0.095 nan 4.420 nan 0.000 0.223 273 P C 1.192 178.491 177.300 -0.001 0.000 1.144 273 P CA 0.564 63.669 63.100 0.008 0.000 0.783 273 P CB 0.077 31.787 31.700 0.016 0.000 0.771 274 L N -1.131 120.087 121.223 -0.009 0.000 2.353 274 L HA -0.050 4.290 4.340 0.000 0.000 0.220 274 L C 1.922 178.785 176.870 -0.011 0.000 1.133 274 L CA 1.197 56.026 54.840 -0.019 0.000 0.798 274 L CB -1.049 40.996 42.059 -0.023 0.000 0.922 274 L HN -0.023 nan 8.230 nan 0.000 0.445 275 L N 0.217 121.439 121.223 -0.001 0.000 2.796 275 L HA 0.091 4.431 4.340 0.000 0.000 0.235 275 L C -0.007 176.868 176.870 0.008 0.000 1.344 275 L CA -0.308 54.535 54.840 0.006 0.000 1.245 275 L CB -0.266 41.798 42.059 0.009 0.000 1.556 275 L HN 0.032 nan 8.230 nan 0.000 0.423 276 D N 1.497 121.900 120.400 0.005 0.000 2.498 276 D HA 0.284 4.924 4.640 0.000 0.000 0.229 276 D C -0.603 175.707 176.300 0.016 0.000 1.188 276 D CA 0.469 54.475 54.000 0.009 0.000 1.028 276 D CB 0.262 41.064 40.800 0.004 0.000 1.087 276 D HN 0.048 nan 8.370 nan 0.000 0.510 277 V N 2.549 122.473 119.914 0.017 0.000 3.045 277 V HA 0.111 4.231 4.120 0.000 0.000 0.261 277 V C -1.695 174.409 176.094 0.017 0.000 1.836 277 V CA -1.102 61.210 62.300 0.021 0.000 0.950 277 V CB 1.966 33.805 31.823 0.027 0.000 1.363 277 V HN 0.254 nan 8.190 nan 0.000 0.454 278 D N 2.953 123.363 120.400 0.016 0.000 2.345 278 D HA 0.425 5.065 4.640 0.000 0.000 0.247 278 D C 0.810 177.118 176.300 0.013 0.000 1.108 278 D CA 0.286 54.294 54.000 0.013 0.000 0.894 278 D CB 1.370 42.176 40.800 0.011 0.000 1.203 278 D HN 0.719 nan 8.370 nan 0.000 0.430 279 I N -0.365 120.212 120.570 0.011 0.000 3.947 279 I HA 0.205 4.375 4.170 0.000 0.000 0.327 279 I C 0.755 176.877 176.117 0.009 0.000 1.519 279 I CA -0.466 60.841 61.300 0.011 0.000 1.122 279 I CB 0.384 38.392 38.000 0.013 0.000 1.146 279 I HN 0.059 nan 8.210 nan 0.000 0.442 280 D N 2.097 122.501 120.400 0.007 0.000 2.178 280 D HA -0.134 4.506 4.640 0.000 0.000 0.201 280 D C 1.702 178.004 176.300 0.004 0.000 0.980 280 D CA 1.422 55.425 54.000 0.005 0.000 0.842 280 D CB -0.437 40.366 40.800 0.004 0.000 0.948 280 D HN 0.389 nan 8.370 nan 0.000 0.472 281 G N -0.524 108.279 108.800 0.005 0.000 4.125 281 G HA2 0.483 4.443 3.960 0.000 0.000 0.301 281 G HA3 0.483 4.443 3.960 0.000 0.000 0.301 281 G C 0.055 174.958 174.900 0.005 0.000 1.273 281 G CA -0.173 44.929 45.100 0.003 0.000 1.095 281 G HN 0.495 nan 8.290 nan 0.000 0.582 282 A N -0.146 122.679 122.820 0.007 0.000 2.488 282 A HA 0.467 4.787 4.320 0.000 0.000 0.249 282 A C 1.411 179.000 177.584 0.008 0.000 1.083 282 A CA 0.484 52.527 52.037 0.009 0.000 0.768 282 A CB 0.640 19.648 19.000 0.013 0.000 1.017 282 A HN 0.214 nan 8.150 nan 0.000 0.496 283 T N 1.655 116.212 114.554 0.007 0.000 2.978 283 T HA 0.358 4.708 4.350 0.000 0.000 0.262 283 T C 0.876 175.580 174.700 0.007 0.000 1.063 283 T CA 1.521 63.623 62.100 0.004 0.000 1.140 283 T CB -0.171 68.697 68.868 -0.001 0.000 0.886 283 T HN 1.163 nan 8.240 nan 0.000 0.470 284 G N -0.577 108.230 108.800 0.011 0.000 2.682 284 G HA2 0.705 4.665 3.960 0.000 0.000 0.290 284 G HA3 0.705 4.665 3.960 0.000 0.000 0.290 284 G C -1.885 173.030 174.900 0.026 0.000 1.425 284 G CA -0.067 45.043 45.100 0.016 0.000 0.807 284 G HN 0.422 nan 8.290 nan 0.000 0.482 285 A N -0.746 122.096 122.820 0.036 0.000 2.605 285 A HA 0.767 5.087 4.320 0.000 0.000 0.294 285 A C -1.848 175.773 177.584 0.063 0.000 1.062 285 A CA -0.510 51.556 52.037 0.049 0.000 0.682 285 A CB 1.277 20.308 19.000 0.051 0.000 1.278 285 A HN 0.990 nan 8.150 nan 0.000 0.410 286 L N 2.055 123.319 121.223 0.069 0.000 2.415 286 L HA 0.528 4.868 4.340 0.000 0.000 0.268 286 L C -1.048 175.883 176.870 0.102 0.000 0.984 286 L CA -0.019 54.869 54.840 0.079 0.000 0.853 286 L CB 1.423 43.525 42.059 0.071 0.000 1.215 286 L HN 0.620 nan 8.230 nan 0.000 0.419 287 I N 2.117 122.767 120.570 0.133 0.000 2.377 287 I HA 0.334 4.504 4.170 0.000 0.000 0.293 287 I C -0.369 175.867 176.117 0.198 0.000 0.987 287 I CA -0.487 60.903 61.300 0.150 0.000 1.185 287 I CB 1.591 39.682 38.000 0.151 0.000 1.341 287 I HN 0.604 nan 8.210 nan 0.000 0.455 288 H N 5.762 124.869 119.070 0.061 0.000 3.036 288 H HA 0.406 4.962 4.556 0.000 0.000 0.295 288 H C -1.558 173.794 175.328 0.040 0.000 1.124 288 H CA -0.677 55.401 56.048 0.050 0.000 1.507 288 H CB 1.765 31.546 29.762 0.030 0.000 1.591 288 H HN 0.429 nan 8.280 nan 0.000 0.510 289 V N 7.272 127.352 119.914 0.276 0.000 2.432 289 V HA 0.349 4.469 4.120 0.000 0.000 0.271 289 V C -0.483 175.687 176.094 0.127 0.000 1.046 289 V CA -0.025 62.355 62.300 0.134 0.000 0.945 289 V CB 0.642 32.528 31.823 0.104 0.000 0.992 289 V HN 0.769 nan 8.190 nan 0.000 0.471 290 M N 6.202 125.802 119.600 -0.001 0.000 2.664 290 M HA 0.913 5.393 4.480 0.000 0.000 0.314 290 M C 0.229 176.526 176.300 -0.005 0.000 1.200 290 M CA -0.177 55.110 55.300 -0.022 0.000 0.916 290 M CB 2.299 34.811 32.600 -0.146 0.000 1.717 290 M HN 0.800 nan 8.290 nan 0.000 0.470 291 G N 0.405 109.208 108.800 0.006 0.000 2.428 291 G HA2 0.574 4.534 3.960 0.000 0.000 0.304 291 G HA3 0.574 4.534 3.960 0.000 0.000 0.304 291 G C -3.422 171.483 174.900 0.008 0.000 1.303 291 G CA -0.779 44.325 45.100 0.006 0.000 0.825 291 G HN 0.401 nan 8.290 nan 0.000 0.484 292 P HA 0.233 nan 4.420 nan 0.000 0.277 292 P C 0.329 177.636 177.300 0.012 0.000 1.276 292 P CA -0.039 63.066 63.100 0.008 0.000 0.788 292 P CB 1.523 33.226 31.700 0.006 0.000 1.114 293 E N 0.804 121.011 120.200 0.010 0.000 2.171 293 E HA -0.231 4.119 4.350 0.000 0.000 0.197 293 E C 0.790 177.397 176.600 0.013 0.000 0.997 293 E CA 1.997 58.404 56.400 0.012 0.000 0.810 293 E CB -1.049 28.657 29.700 0.010 0.000 0.738 293 E HN 0.477 nan 8.360 nan 0.000 0.467 294 D N -0.437 119.970 120.400 0.011 0.000 2.352 294 D HA -0.009 4.631 4.640 0.000 0.000 0.236 294 D C 0.150 176.458 176.300 0.014 0.000 1.148 294 D CA -0.299 53.708 54.000 0.011 0.000 0.844 294 D CB -0.392 40.413 40.800 0.009 0.000 0.933 294 D HN 0.158 nan 8.370 nan 0.000 0.507 295 L N 1.843 123.076 121.223 0.017 0.000 2.455 295 L HA 0.303 4.643 4.340 0.000 0.000 0.272 295 L C 0.140 177.024 176.870 0.023 0.000 1.174 295 L CA 0.263 55.116 54.840 0.021 0.000 0.869 295 L CB 0.583 42.659 42.059 0.028 0.000 1.130 295 L HN 0.241 nan 8.230 nan 0.000 0.474 296 T N 2.044 116.611 114.554 0.022 0.000 2.932 296 T HA 0.400 4.750 4.350 0.000 0.000 0.289 296 T C 1.257 175.972 174.700 0.025 0.000 1.039 296 T CA -0.842 61.271 62.100 0.021 0.000 1.024 296 T CB 0.922 69.799 68.868 0.015 0.000 1.090 296 T HN 0.590 nan 8.240 nan 0.000 0.496 297 L N 0.603 121.842 121.223 0.026 0.000 2.191 297 L HA -0.055 4.285 4.340 0.000 0.000 0.212 297 L C 2.751 179.633 176.870 0.020 0.000 1.103 297 L CA 1.094 55.952 54.840 0.031 0.000 0.769 297 L CB -0.389 41.689 42.059 0.031 0.000 0.908 297 L HN 0.725 nan 8.230 nan 0.000 0.438 298 E N 0.233 120.440 120.200 0.013 0.000 2.047 298 E HA -0.196 4.154 4.350 0.000 0.000 0.191 298 E C 2.007 178.608 176.600 0.001 0.000 0.987 298 E CA 1.025 57.428 56.400 0.004 0.000 0.799 298 E CB -0.051 29.651 29.700 0.004 0.000 0.752 298 E HN 0.534 nan 8.360 nan 0.000 0.449 299 E N 0.988 121.192 120.200 0.008 0.000 2.023 299 E HA -0.196 4.154 4.350 0.000 0.000 0.196 299 E C 2.081 178.686 176.600 0.008 0.000 1.003 299 E CA 1.308 57.712 56.400 0.008 0.000 0.809 299 E CB -0.200 29.508 29.700 0.013 0.000 0.755 299 E HN 0.218 nan 8.360 nan 0.000 0.449 300 A N 1.266 124.098 122.820 0.020 0.000 1.903 300 A HA -0.316 4.004 4.320 0.000 0.000 0.219 300 A C 2.120 179.699 177.584 -0.010 0.000 1.191 300 A CA 2.197 54.253 52.037 0.031 0.000 0.638 300 A CB -0.605 18.431 19.000 0.060 0.000 0.823 300 A HN 0.051 nan 8.150 nan 0.000 0.451 301 R N -0.265 120.222 120.500 -0.022 0.000 2.083 301 R HA -0.177 4.163 4.340 0.000 0.000 0.237 301 R C 2.144 178.404 176.300 -0.067 0.000 1.137 301 R CA 2.021 58.083 56.100 -0.064 0.000 0.951 301 R CB -0.509 29.768 30.300 -0.038 0.000 0.851 301 R HN 0.641 nan 8.270 nan 0.000 0.434 302 E N -0.386 119.792 120.200 -0.036 0.000 2.049 302 E HA -0.163 4.187 4.350 0.000 0.000 0.198 302 E C 1.812 178.392 176.600 -0.034 0.000 1.007 302 E CA 2.108 58.490 56.400 -0.030 0.000 0.809 302 E CB -0.450 29.241 29.700 -0.015 0.000 0.749 302 E HN 0.143 nan 8.360 nan 0.000 0.450 303 V N 0.016 119.915 119.914 -0.024 0.000 2.231 303 V HA -0.316 3.804 4.120 0.000 0.000 0.248 303 V C 2.519 178.589 176.094 -0.041 0.000 1.054 303 V CA 1.905 64.195 62.300 -0.018 0.000 1.015 303 V CB -0.785 31.041 31.823 0.006 0.000 0.638 303 V HN 0.233 nan 8.190 nan 0.000 0.444 304 V N 0.320 120.183 119.914 -0.084 0.000 2.252 304 V HA -0.335 3.785 4.120 0.000 0.000 0.249 304 V C 2.761 178.777 176.094 -0.129 0.000 1.056 304 V CA 2.302 64.509 62.300 -0.155 0.000 1.022 304 V CB -1.403 30.185 31.823 -0.393 0.000 0.641 304 V HN 0.591 nan 8.190 nan 0.000 0.445 305 A N -0.287 122.461 122.820 -0.119 0.000 1.927 305 A HA -0.307 4.013 4.320 0.000 0.000 0.220 305 A C 2.381 179.933 177.584 -0.053 0.000 1.185 305 A CA 2.903 54.890 52.037 -0.084 0.000 0.639 305 A CB -1.139 17.821 19.000 -0.066 0.000 0.820 305 A HN 0.555 nan 8.150 nan 0.000 0.451 306 T N -0.461 114.069 114.554 -0.041 0.000 2.674 306 T HA -0.118 4.232 4.350 0.000 0.000 0.265 306 T C 1.886 176.574 174.700 -0.020 0.000 1.039 306 T CA 1.644 63.729 62.100 -0.024 0.000 1.150 306 T CB -0.556 68.302 68.868 -0.017 0.000 0.864 306 T HN 0.172 nan 8.240 nan 0.000 0.427 307 V N 1.352 121.253 119.914 -0.020 0.000 2.407 307 V HA -0.171 3.949 4.120 0.000 0.000 0.248 307 V C 2.725 178.812 176.094 -0.011 0.000 1.055 307 V CA 1.870 64.165 62.300 -0.009 0.000 1.049 307 V CB -0.862 30.960 31.823 -0.001 0.000 0.662 307 V HN 0.490 nan 8.190 nan 0.000 0.455 308 S N 0.954 116.637 115.700 -0.027 0.000 2.359 308 S HA -0.198 4.272 4.470 0.000 0.000 0.224 308 S C 2.104 176.695 174.600 -0.016 0.000 1.035 308 S CA 2.013 60.198 58.200 -0.025 0.000 1.018 308 S CB -0.395 62.776 63.200 -0.050 0.000 0.876 308 S HN 0.821 nan 8.310 nan 0.000 0.448 309 S N 0.394 116.084 115.700 -0.017 0.000 2.603 309 S HA 0.165 4.635 4.470 0.000 0.000 0.229 309 S C 1.482 176.078 174.600 -0.006 0.000 0.972 309 S CA -0.078 58.115 58.200 -0.012 0.000 0.935 309 S CB -0.173 63.020 63.200 -0.013 0.000 0.769 309 S HN 0.382 nan 8.310 nan 0.000 0.536 310 R N 0.507 121.005 120.500 -0.004 0.000 2.225 310 R HA 0.456 4.796 4.340 0.000 0.000 0.194 310 R C 0.857 177.159 176.300 0.003 0.000 0.957 310 R CA 0.132 56.232 56.100 0.000 0.000 1.042 310 R CB -0.610 29.691 30.300 0.002 0.000 1.004 310 R HN 0.426 nan 8.270 nan 0.000 0.509 311 L N 0.675 121.900 121.223 0.004 0.000 2.567 311 L HA 0.276 4.616 4.340 0.000 0.000 0.238 311 L C 0.430 177.303 176.870 0.004 0.000 1.168 311 L CA -1.019 53.825 54.840 0.006 0.000 0.817 311 L CB 0.043 42.108 42.059 0.010 0.000 1.409 311 L HN -0.073 nan 8.230 nan 0.000 0.502 312 D N 0.990 121.393 120.400 0.005 0.000 2.488 312 D HA -0.010 4.630 4.640 0.000 0.000 0.238 312 D C -1.483 174.819 176.300 0.003 0.000 1.138 312 D CA -0.963 53.039 54.000 0.003 0.000 0.873 312 D CB 0.802 41.604 40.800 0.003 0.000 1.183 312 D HN 0.242 nan 8.370 nan 0.000 0.458 313 P HA -0.166 nan 4.420 nan 0.000 0.224 313 P C -0.157 177.144 177.300 0.003 0.000 1.142 313 P CA 1.214 64.314 63.100 0.001 0.000 0.778 313 P CB 0.118 31.818 31.700 -0.000 0.000 0.764 314 N N -1.025 117.678 118.700 0.004 0.000 2.238 314 N HA 0.259 4.999 4.740 0.000 0.000 0.235 314 N C -0.035 175.480 175.510 0.008 0.000 1.209 314 N CA -0.445 52.609 53.050 0.006 0.000 0.879 314 N CB 0.488 38.977 38.487 0.003 0.000 1.136 314 N HN 0.035 nan 8.380 nan 0.000 0.517 315 A N 1.242 124.068 122.820 0.010 0.000 2.477 315 A HA 0.176 4.496 4.320 0.000 0.000 0.246 315 A C 0.733 178.330 177.584 0.022 0.000 1.078 315 A CA 0.017 52.062 52.037 0.014 0.000 0.770 315 A CB 0.062 19.071 19.000 0.015 0.000 1.011 315 A HN 0.249 nan 8.150 nan 0.000 0.494 316 T N 0.990 115.556 114.554 0.020 0.000 2.761 316 T HA 0.574 4.924 4.350 0.000 0.000 0.296 316 T C -0.268 174.458 174.700 0.044 0.000 0.934 316 T CA -0.181 61.935 62.100 0.027 0.000 1.091 316 T CB -0.336 68.537 68.868 0.007 0.000 0.896 316 T HN 0.364 nan 8.240 nan 0.000 0.515 317 I N 4.447 125.068 120.570 0.084 0.000 2.406 317 I HA 0.401 4.571 4.170 0.000 0.000 0.290 317 I C -0.326 175.891 176.117 0.166 0.000 0.999 317 I CA -1.283 60.098 61.300 0.136 0.000 1.124 317 I CB 1.767 39.870 38.000 0.171 0.000 1.289 317 I HN 0.462 nan 8.210 nan 0.000 0.441 318 I N 7.282 127.907 120.570 0.092 0.000 2.339 318 I HA 0.321 4.491 4.170 0.000 0.000 0.290 318 I C -0.794 175.338 176.117 0.025 0.000 0.994 318 I CA -0.655 60.618 61.300 -0.045 0.000 1.191 318 I CB 0.849 38.815 38.000 -0.057 0.000 1.343 318 I HN 0.463 nan 8.210 nan 0.000 0.458 319 Y N 3.456 123.751 120.300 -0.009 0.000 2.457 319 Y HA 0.877 5.427 4.550 0.000 0.000 0.343 319 Y C -0.132 175.753 175.900 -0.024 0.000 0.994 319 Y CA -1.167 56.930 58.100 -0.004 0.000 1.031 319 Y CB 1.382 39.847 38.460 0.009 0.000 1.246 319 Y HN 0.587 nan 8.280 nan 0.000 0.449 320 G N 0.578 109.396 108.800 0.029 0.000 2.714 320 G HA2 0.783 4.743 3.960 0.000 0.000 0.292 320 G HA3 0.783 4.743 3.960 0.000 0.000 0.292 320 G C -1.710 173.235 174.900 0.074 0.000 1.308 320 G CA -0.972 44.099 45.100 -0.049 0.000 0.964 320 G HN 1.333 nan 8.290 nan 0.000 0.484 321 A N 0.483 123.344 122.820 0.069 0.000 2.768 321 A HA 0.679 4.999 4.320 0.000 0.000 0.298 321 A C 0.068 177.723 177.584 0.119 0.000 1.159 321 A CA 0.069 52.189 52.037 0.140 0.000 0.783 321 A CB 0.370 19.439 19.000 0.116 0.000 1.333 321 A HN 1.453 nan 8.150 nan 0.000 0.412 322 T N -0.719 113.950 114.554 0.192 0.000 2.923 322 T HA 0.810 5.160 4.350 0.000 0.000 0.281 322 T C -0.031 174.728 174.700 0.099 0.000 0.995 322 T CA -0.716 61.471 62.100 0.145 0.000 0.985 322 T CB 0.957 69.952 68.868 0.211 0.000 1.114 322 T HN 0.397 nan 8.240 nan 0.000 0.548 323 I N 1.341 121.950 120.570 0.066 0.000 2.355 323 I HA 0.278 4.448 4.170 0.000 0.000 0.288 323 I C -0.577 175.557 176.117 0.029 0.000 0.999 323 I CA -0.755 60.568 61.300 0.039 0.000 1.163 323 I CB 1.463 39.480 38.000 0.029 0.000 1.316 323 I HN 0.748 nan 8.210 nan 0.000 0.454 324 D N 5.078 125.487 120.400 0.014 0.000 2.325 324 D HA 0.034 4.674 4.640 0.000 0.000 0.251 324 D C 1.159 177.460 176.300 0.001 0.000 1.196 324 D CA 0.011 54.011 54.000 0.002 0.000 0.866 324 D CB 1.056 41.846 40.800 -0.017 0.000 1.101 324 D HN 0.533 nan 8.370 nan 0.000 0.476 325 E N 3.701 123.903 120.200 0.003 0.000 2.240 325 E HA -0.341 4.009 4.350 0.000 0.000 0.236 325 E C -0.271 176.329 176.600 0.000 0.000 1.085 325 E CA 2.154 58.555 56.400 0.002 0.000 0.979 325 E CB -0.235 29.465 29.700 0.000 0.000 0.845 325 E HN 0.683 nan 8.360 nan 0.000 0.483 326 N N -0.035 118.663 118.700 -0.003 0.000 2.817 326 N HA 0.380 5.120 4.740 0.000 0.000 0.234 326 N C -1.310 174.197 175.510 -0.006 0.000 1.066 326 N CA -0.288 52.760 53.050 -0.004 0.000 0.926 326 N CB 1.313 39.797 38.487 -0.004 0.000 1.176 326 N HN 0.128 nan 8.380 nan 0.000 0.506 327 L N 1.484 122.705 121.223 -0.004 0.000 2.392 327 L HA 0.239 4.579 4.340 0.000 0.000 0.262 327 L C 0.764 177.633 176.870 -0.002 0.000 1.498 327 L CA -0.143 54.694 54.840 -0.005 0.000 0.820 327 L CB 0.612 42.666 42.059 -0.008 0.000 0.990 327 L HN 0.340 nan 8.230 nan 0.000 0.520 328 E N 1.491 121.690 120.200 -0.001 0.000 2.144 328 E HA -0.260 4.090 4.350 0.000 0.000 0.243 328 E C 0.269 176.870 176.600 0.001 0.000 1.043 328 E CA 2.404 58.805 56.400 0.000 0.000 0.952 328 E CB -0.079 29.621 29.700 0.000 0.000 0.849 328 E HN 0.776 nan 8.360 nan 0.000 0.522 329 N N -0.631 118.069 118.700 0.001 0.000 2.672 329 N HA 0.218 4.958 4.740 0.000 0.000 0.295 329 N C -1.403 174.107 175.510 0.000 0.000 1.924 329 N CA -0.191 52.859 53.050 0.001 0.000 0.851 329 N CB 1.142 39.630 38.487 0.002 0.000 1.281 329 N HN -0.160 nan 8.380 nan 0.000 0.494 330 T N -0.008 114.545 114.554 -0.001 0.000 2.886 330 T HA 0.536 4.886 4.350 0.000 0.000 0.292 330 T C -0.620 174.078 174.700 -0.005 0.000 1.012 330 T CA -0.797 61.301 62.100 -0.003 0.000 0.982 330 T CB 1.986 70.850 68.868 -0.006 0.000 1.018 330 T HN 0.216 nan 8.240 nan 0.000 0.451 331 V N 1.634 121.545 119.914 -0.004 0.000 2.350 331 V HA 0.697 4.817 4.120 0.000 0.000 0.285 331 V C -0.053 176.034 176.094 -0.011 0.000 1.014 331 V CA -1.077 61.220 62.300 -0.005 0.000 0.831 331 V CB 1.097 32.922 31.823 0.003 0.000 1.000 331 V HN 0.852 nan 8.190 nan 0.000 0.433 332 R N 3.478 123.964 120.500 -0.025 0.000 2.486 332 R HA 0.835 5.175 4.340 0.000 0.000 0.286 332 R C -1.540 174.737 176.300 -0.038 0.000 0.999 332 R CA -0.517 55.562 56.100 -0.035 0.000 0.993 332 R CB 2.012 32.280 30.300 -0.054 0.000 1.084 332 R HN 0.668 nan 8.270 nan 0.000 0.487 333 V N 5.370 125.268 119.914 -0.027 0.000 2.577 333 V HA 0.307 4.427 4.120 0.000 0.000 0.303 333 V C -1.039 175.048 176.094 -0.011 0.000 1.042 333 V CA -0.929 61.364 62.300 -0.012 0.000 0.872 333 V CB 1.617 33.446 31.823 0.009 0.000 0.998 333 V HN 0.621 nan 8.190 nan 0.000 0.423 334 L N 6.525 127.746 121.223 -0.003 0.000 2.307 334 L HA 0.764 5.104 4.340 0.000 0.000 0.284 334 L C -1.204 175.696 176.870 0.049 0.000 1.023 334 L CA -0.099 54.748 54.840 0.012 0.000 0.810 334 L CB 1.298 43.358 42.059 0.002 0.000 1.231 334 L HN 0.501 nan 8.230 nan 0.000 0.423 335 L N 5.711 126.957 121.223 0.038 0.000 2.362 335 L HA 0.661 5.001 4.340 0.000 0.000 0.275 335 L C -0.811 176.085 176.870 0.043 0.000 0.998 335 L CA -0.297 54.570 54.840 0.045 0.000 0.820 335 L CB 2.253 44.332 42.059 0.032 0.000 1.270 335 L HN 0.420 nan 8.230 nan 0.000 0.415 336 V N 5.025 124.971 119.914 0.052 0.000 2.443 336 V HA 0.359 4.479 4.120 0.000 0.000 0.272 336 V C -0.329 175.793 176.094 0.046 0.000 1.002 336 V CA -0.574 61.757 62.300 0.051 0.000 0.840 336 V CB 1.263 33.126 31.823 0.067 0.000 1.042 336 V HN 0.406 nan 8.190 nan 0.000 0.446 337 I N 4.350 124.942 120.570 0.037 0.000 2.363 337 I HA 0.278 4.448 4.170 0.000 0.000 0.292 337 I C 1.123 177.258 176.117 0.030 0.000 1.075 337 I CA 0.544 61.863 61.300 0.032 0.000 1.333 337 I CB 1.104 39.120 38.000 0.026 0.000 1.415 337 I HN 0.721 nan 8.210 nan 0.000 0.502 338 T N 1.414 115.984 114.554 0.027 0.000 2.902 338 T HA 0.614 4.964 4.350 0.000 0.000 0.280 338 T C 0.816 175.525 174.700 0.015 0.000 0.992 338 T CA -0.045 62.068 62.100 0.022 0.000 1.015 338 T CB 1.645 70.523 68.868 0.016 0.000 1.044 338 T HN 1.078 nan 8.240 nan 0.000 0.520 339 G N 0.121 108.927 108.800 0.010 0.000 2.324 339 G HA2 -0.138 3.822 3.960 0.000 0.000 0.292 339 G HA3 -0.138 3.822 3.960 0.000 0.000 0.292 339 G C 0.312 175.216 174.900 0.007 0.000 1.079 339 G CA 0.335 45.438 45.100 0.004 0.000 1.026 339 G HN 1.972 nan 8.290 nan 0.000 0.506 340 V N -2.378 117.544 119.914 0.013 0.000 3.346 340 V HA 0.292 4.412 4.120 0.000 0.000 0.309 340 V C 1.899 178.003 176.094 0.017 0.000 1.457 340 V CA 1.077 63.387 62.300 0.017 0.000 1.069 340 V CB 0.718 32.556 31.823 0.025 0.000 0.944 340 V HN 0.586 nan 8.190 nan 0.000 0.449 341 Q N 2.503 122.307 119.800 0.006 0.000 2.439 341 Q HA -0.139 4.201 4.340 0.000 0.000 0.211 341 Q C 1.817 177.797 176.000 -0.032 0.000 0.978 341 Q CA 1.991 57.786 55.803 -0.014 0.000 0.897 341 Q CB -0.730 27.980 28.738 -0.047 0.000 0.956 341 Q HN 0.858 nan 8.270 nan 0.000 0.483 342 S N -0.296 115.392 115.700 -0.020 0.000 2.558 342 S HA 0.148 4.618 4.470 0.000 0.000 0.217 342 S C 1.385 175.979 174.600 -0.010 0.000 0.975 342 S CA -0.328 57.858 58.200 -0.023 0.000 0.912 342 S CB 0.278 63.468 63.200 -0.018 0.000 0.776 342 S HN 0.206 nan 8.310 nan 0.000 0.526 343 R N 0.260 120.762 120.500 0.003 0.000 2.476 343 R HA 0.477 4.817 4.340 0.000 0.000 0.276 343 R C -0.505 175.812 176.300 0.028 0.000 0.941 343 R CA -0.164 55.944 56.100 0.013 0.000 1.088 343 R CB 0.173 30.481 30.300 0.015 0.000 1.216 343 R HN 0.371 nan 8.270 nan 0.000 0.533 344 I N 0.691 121.285 120.570 0.039 0.000 2.693 344 I HA 0.363 4.533 4.170 0.000 0.000 0.303 344 I C -0.105 176.064 176.117 0.087 0.000 1.025 344 I CA -1.284 60.066 61.300 0.084 0.000 1.086 344 I CB 2.161 40.246 38.000 0.143 0.000 1.268 344 I HN -0.045 nan 8.210 nan 0.000 0.440 345 E N 4.076 124.359 120.200 0.139 0.000 2.241 345 E HA 0.382 4.732 4.350 0.000 0.000 0.263 345 E C -1.504 175.274 176.600 0.296 0.000 0.882 345 E CA -0.513 55.970 56.400 0.138 0.000 0.769 345 E CB 1.282 31.026 29.700 0.073 0.000 1.185 345 E HN 0.149 nan 8.360 nan 0.000 0.415 346 F N 2.178 122.123 119.950 -0.007 0.000 2.518 346 F HA 0.292 4.819 4.527 0.000 0.000 0.359 346 F C 0.725 176.523 175.800 -0.004 0.000 1.118 346 F CA -0.032 57.963 58.000 -0.007 0.000 1.287 346 F CB 1.435 40.429 39.000 -0.010 0.000 1.132 346 F HN 0.298 nan 8.300 nan 0.000 0.587 347 T N 2.574 117.206 114.554 0.130 0.000 2.900 347 T HA 0.165 4.515 4.350 0.000 0.000 0.303 347 T C 0.441 175.158 174.700 0.028 0.000 1.142 347 T CA -0.618 61.523 62.100 0.070 0.000 1.007 347 T CB 1.977 70.873 68.868 0.046 0.000 1.156 347 T HN 0.365 nan 8.240 nan 0.000 0.490 348 D N 1.341 121.758 120.400 0.028 0.000 2.309 348 D HA -0.067 4.573 4.640 0.000 0.000 0.212 348 D C 1.993 178.293 176.300 0.000 0.000 0.968 348 D CA 1.379 55.387 54.000 0.013 0.000 0.882 348 D CB 0.088 40.899 40.800 0.019 0.000 0.918 348 D HN 0.705 nan 8.370 nan 0.000 0.503 349 T N -3.019 111.536 114.554 0.003 0.000 3.086 349 T HA 0.479 4.829 4.350 0.000 0.000 0.250 349 T C 0.984 175.675 174.700 -0.014 0.000 1.074 349 T CA 0.213 62.314 62.100 0.001 0.000 0.988 349 T CB 1.055 69.930 68.868 0.011 0.000 0.988 349 T HN 0.223 nan 8.240 nan 0.000 0.530 350 G N 1.089 109.868 108.800 -0.035 0.000 2.293 350 G HA2 0.185 4.145 3.960 0.000 0.000 0.282 350 G HA3 0.185 4.145 3.960 0.000 0.000 0.282 350 G C -1.667 173.195 174.900 -0.063 0.000 1.299 350 G CA -1.050 44.010 45.100 -0.067 0.000 1.018 350 G HN 0.404 nan 8.290 nan 0.000 0.478 351 L N 0.743 121.925 121.223 -0.069 0.000 2.305 351 L HA 0.542 4.882 4.340 0.000 0.000 0.281 351 L C -0.040 176.844 176.870 0.024 0.000 1.085 351 L CA -0.614 54.215 54.840 -0.018 0.000 0.813 351 L CB 1.101 43.140 42.059 -0.034 0.000 1.157 351 L HN 0.224 nan 8.230 nan 0.000 0.436 352 K N 4.325 124.761 120.400 0.059 0.000 2.394 352 K HA 0.397 4.717 4.320 0.000 0.000 0.260 352 K C -0.459 176.171 176.600 0.050 0.000 0.967 352 K CA -0.683 55.632 56.287 0.047 0.000 0.855 352 K CB 1.740 34.267 32.500 0.046 0.000 1.101 352 K HN 0.451 nan 8.250 nan 0.000 0.433 353 R N 1.594 122.116 120.500 0.037 0.000 2.583 353 R HA -0.011 4.329 4.340 0.000 0.000 0.274 353 R C 0.560 176.879 176.300 0.030 0.000 0.998 353 R CA 0.723 56.843 56.100 0.033 0.000 1.081 353 R CB 0.452 30.767 30.300 0.025 0.000 0.940 353 R HN 0.496 nan 8.270 nan 0.000 0.413 354 K N 0.000 120.417 120.400 0.028 0.000 2.780 354 K HA 0.000 4.320 4.320 0.000 0.000 0.191 354 K CA 0.000 56.299 56.287 0.020 0.000 0.838 354 K CB 0.000 32.512 32.500 0.020 0.000 1.064 354 K HN 0.000 nan 8.250 nan 0.000 0.543