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 1wm9_1_B DATA FIRST_RESID 32 DATA SEQUENCE EVDLERLQAL AAEWLQVIGE DPGREGLLKT PERVAKAWAF LTRGYRQRLE DATA SEQUENCE EVVGGAVFPA EGSEMVVVKG VEFYSMCEHH LLPFFGKVHI GYIPDGKILG DATA SEQUENCE LSKFARIVDM FARRLQVQER LAVQIAEAIQ EVLEPQGVGV VVEGVHLCMM DATA SEQUENCE MRGVEKQHSR TVTSAMLGVF RENQKTREEF LSHLR 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 32 E HA 0.000 nan 4.350 nan 0.000 0.291 32 E C 0.000 176.613 176.600 0.022 0.000 1.382 32 E CA 0.000 56.411 56.400 0.019 0.000 0.976 32 E CB 0.000 29.712 29.700 0.020 0.000 0.812 33 V N 3.276 123.210 119.914 0.032 0.000 2.539 33 V HA 0.308 4.433 4.120 0.008 0.000 0.292 33 V C -0.174 175.937 176.094 0.028 0.000 1.045 33 V CA -0.334 61.988 62.300 0.035 0.000 0.945 33 V CB 1.517 33.376 31.823 0.059 0.000 0.993 33 V HN 0.165 nan 8.190 nan 0.000 0.464 34 D N 3.828 124.239 120.400 0.019 0.000 2.489 34 D HA 0.103 4.748 4.640 0.008 0.000 0.237 34 D C 1.133 177.444 176.300 0.017 0.000 1.212 34 D CA 0.288 54.296 54.000 0.014 0.000 1.058 34 D CB 0.333 41.136 40.800 0.005 0.000 1.098 34 D HN 0.478 nan 8.370 nan 0.000 0.509 35 L N 1.974 123.211 121.223 0.024 0.000 2.079 35 L HA -0.145 4.200 4.340 0.008 0.000 0.210 35 L C 2.273 179.155 176.870 0.020 0.000 1.081 35 L CA 0.984 55.841 54.840 0.029 0.000 0.752 35 L CB -0.209 41.870 42.059 0.033 0.000 0.896 35 L HN 0.407 nan 8.230 nan 0.000 0.433 36 E N 0.112 120.321 120.200 0.015 0.000 2.110 36 E HA -0.263 4.092 4.350 0.008 0.000 0.193 36 E C 2.269 178.874 176.600 0.009 0.000 0.988 36 E CA 0.877 57.285 56.400 0.012 0.000 0.804 36 E CB 0.162 29.868 29.700 0.010 0.000 0.745 36 E HN 0.152 nan 8.360 nan 0.000 0.458 37 R N 0.439 120.942 120.500 0.005 0.000 2.090 37 R HA 0.004 4.349 4.340 0.008 0.000 0.228 37 R C 2.166 178.462 176.300 -0.007 0.000 1.110 37 R CA 0.941 57.041 56.100 0.000 0.000 0.973 37 R CB -0.432 29.866 30.300 -0.004 0.000 0.869 37 R HN 0.213 nan 8.270 nan 0.000 0.440 38 L N 0.198 121.414 121.223 -0.010 0.000 2.083 38 L HA -0.184 4.160 4.340 0.008 0.000 0.209 38 L C 2.451 179.310 176.870 -0.018 0.000 1.083 38 L CA 1.511 56.333 54.840 -0.031 0.000 0.752 38 L CB -0.450 41.598 42.059 -0.017 0.000 0.899 38 L HN 0.336 nan 8.230 nan 0.000 0.433 39 Q N -0.320 119.482 119.800 0.005 0.000 2.061 39 Q HA -0.233 4.111 4.340 0.008 0.000 0.204 39 Q C 2.433 178.445 176.000 0.020 0.000 0.984 39 Q CA 1.793 57.605 55.803 0.015 0.000 0.846 39 Q CB -0.277 28.473 28.738 0.019 0.000 0.902 39 Q HN 0.571 nan 8.270 nan 0.000 0.421 40 A N 0.928 123.759 122.820 0.018 0.000 1.877 40 A HA -0.174 4.150 4.320 0.008 0.000 0.216 40 A C 2.108 179.715 177.584 0.037 0.000 1.186 40 A CA 1.183 53.235 52.037 0.025 0.000 0.620 40 A CB -0.773 18.238 19.000 0.018 0.000 0.822 40 A HN 0.286 nan 8.150 nan 0.000 0.443 41 L N -0.784 120.455 121.223 0.026 0.000 2.042 41 L HA -0.231 4.114 4.340 0.008 0.000 0.210 41 L C 3.106 180.032 176.870 0.093 0.000 1.076 41 L CA 1.212 56.080 54.840 0.046 0.000 0.749 41 L CB -0.555 41.501 42.059 -0.007 0.000 0.893 41 L HN 0.449 nan 8.230 nan 0.000 0.432 42 A N -0.180 122.663 122.820 0.039 0.000 1.933 42 A HA -0.138 4.186 4.320 0.008 0.000 0.218 42 A C 2.523 180.192 177.584 0.140 0.000 1.175 42 A CA 1.628 53.703 52.037 0.063 0.000 0.628 42 A CB -0.664 18.336 19.000 -0.000 0.000 0.814 42 A HN 0.408 nan 8.150 nan 0.000 0.444 43 A N -0.412 122.464 122.820 0.094 0.000 1.902 43 A HA -0.187 4.137 4.320 0.008 0.000 0.217 43 A C 2.028 179.670 177.584 0.098 0.000 1.181 43 A CA 1.801 53.888 52.037 0.084 0.000 0.623 43 A CB -0.515 18.517 19.000 0.053 0.000 0.818 43 A HN 0.648 nan 8.150 nan 0.000 0.443 44 E N -1.266 118.995 120.200 0.103 0.000 2.106 44 E HA -0.187 4.168 4.350 0.008 0.000 0.192 44 E C 1.855 178.522 176.600 0.112 0.000 0.984 44 E CA 0.798 57.248 56.400 0.084 0.000 0.806 44 E CB -0.235 29.509 29.700 0.073 0.000 0.750 44 E HN 0.802 nan 8.360 nan 0.000 0.458 45 W N 1.290 122.582 121.300 -0.012 0.000 2.333 45 W HA -0.233 4.432 4.660 0.008 0.000 0.316 45 W C 1.715 178.234 176.519 0.001 0.000 1.215 45 W CA 1.225 58.565 57.345 -0.010 0.000 1.278 45 W CB -0.435 29.015 29.460 -0.017 0.000 1.154 45 W HN 0.137 nan 8.180 nan 0.000 0.486 46 L N 0.282 121.658 121.223 0.254 0.000 2.042 46 L HA -0.312 4.032 4.340 0.008 0.000 0.210 46 L C 2.755 179.648 176.870 0.038 0.000 1.076 46 L CA 2.007 56.936 54.840 0.147 0.000 0.749 46 L CB -1.141 40.996 42.059 0.130 0.000 0.893 46 L HN 0.101 nan 8.230 nan 0.000 0.432 47 Q N -0.128 119.686 119.800 0.022 0.000 2.079 47 Q HA -0.169 4.176 4.340 0.008 0.000 0.200 47 Q C 2.233 178.199 176.000 -0.057 0.000 0.974 47 Q CA 1.623 57.420 55.803 -0.010 0.000 0.840 47 Q CB 0.122 28.860 28.738 -0.001 0.000 0.898 47 Q HN 0.367 nan 8.270 nan 0.000 0.430 48 V N 1.957 121.805 119.914 -0.110 0.000 2.515 48 V HA -0.237 3.888 4.120 0.008 0.000 0.250 48 V C 2.252 178.224 176.094 -0.204 0.000 1.058 48 V CA 1.663 63.857 62.300 -0.177 0.000 1.064 48 V CB -0.698 30.966 31.823 -0.265 0.000 0.675 48 V HN 0.566 nan 8.190 nan 0.000 0.461 49 I N -1.355 119.078 120.570 -0.228 0.000 3.001 49 I HA 0.298 4.473 4.170 0.008 0.000 0.268 49 I C 1.511 177.581 176.117 -0.079 0.000 1.267 49 I CA 1.163 62.359 61.300 -0.173 0.000 1.472 49 I CB -0.388 37.528 38.000 -0.140 0.000 1.089 49 I HN 0.364 nan 8.210 nan 0.000 0.468 50 G N 0.563 109.327 108.800 -0.060 0.000 2.192 50 G HA2 -0.168 3.797 3.960 0.008 0.000 0.193 50 G HA3 -0.168 3.797 3.960 0.008 0.000 0.193 50 G C -0.012 174.882 174.900 -0.011 0.000 0.999 50 G CA -0.314 44.767 45.100 -0.032 0.000 0.659 50 G HN 0.385 nan 8.290 nan 0.000 0.503 51 E N 0.445 120.645 120.200 -0.001 0.000 2.280 51 E HA 0.446 4.801 4.350 0.008 0.000 0.261 51 E C -0.820 175.789 176.600 0.015 0.000 1.088 51 E CA -0.477 55.933 56.400 0.016 0.000 0.915 51 E CB 1.276 30.998 29.700 0.037 0.000 1.141 51 E HN 0.177 nan 8.360 nan 0.000 0.433 52 D N 1.318 121.729 120.400 0.019 0.000 2.412 52 D HA 0.218 4.863 4.640 0.008 0.000 0.224 52 D C -2.026 174.288 176.300 0.023 0.000 1.093 52 D CA -2.184 51.826 54.000 0.017 0.000 0.850 52 D CB 1.284 42.092 40.800 0.013 0.000 1.046 52 D HN -0.063 nan 8.370 nan 0.000 0.507 53 P HA 0.045 nan 4.420 nan 0.000 0.228 53 P C 1.137 178.451 177.300 0.024 0.000 1.151 53 P CA 0.609 63.727 63.100 0.031 0.000 0.770 53 P CB 0.384 32.103 31.700 0.031 0.000 0.786 54 G N -1.058 107.753 108.800 0.019 0.000 2.777 54 G HA2 -0.046 3.918 3.960 0.008 0.000 0.211 54 G HA3 -0.046 3.918 3.960 0.008 0.000 0.211 54 G C 0.732 175.640 174.900 0.014 0.000 1.149 54 G CA -0.225 44.884 45.100 0.015 0.000 0.785 54 G HN 0.194 nan 8.290 nan 0.000 0.536 55 R N 0.462 120.972 120.500 0.016 0.000 2.758 55 R HA 0.000 4.345 4.340 0.008 0.000 0.263 55 R C 1.195 177.503 176.300 0.013 0.000 1.010 55 R CA 0.179 56.288 56.100 0.014 0.000 1.114 55 R CB 0.538 30.848 30.300 0.017 0.000 0.985 55 R HN 0.338 nan 8.270 nan 0.000 0.439 56 E N 1.454 121.660 120.200 0.010 0.000 2.204 56 E HA -0.116 4.239 4.350 0.008 0.000 0.194 56 E C 1.551 178.156 176.600 0.009 0.000 0.989 56 E CA 1.203 57.608 56.400 0.008 0.000 0.824 56 E CB -0.018 29.686 29.700 0.006 0.000 0.756 56 E HN 0.841 nan 8.360 nan 0.000 0.477 57 G N -0.156 108.650 108.800 0.011 0.000 2.920 57 G HA2 0.004 3.969 3.960 0.008 0.000 0.208 57 G HA3 0.004 3.969 3.960 0.008 0.000 0.208 57 G C 1.151 176.061 174.900 0.018 0.000 1.159 57 G CA -0.025 45.082 45.100 0.012 0.000 0.784 57 G HN 0.176 nan 8.290 nan 0.000 0.535 58 L N -0.461 120.775 121.223 0.021 0.000 2.920 58 L HA 0.345 4.689 4.340 0.008 0.000 0.257 58 L C 2.206 179.091 176.870 0.026 0.000 1.150 58 L CA -0.123 54.734 54.840 0.029 0.000 0.959 58 L CB 0.129 42.211 42.059 0.037 0.000 1.321 58 L HN 0.073 nan 8.230 nan 0.000 0.555 59 L N 0.506 121.741 121.223 0.020 0.000 1.997 59 L HA -0.263 4.082 4.340 0.008 0.000 0.216 59 L C 1.835 178.716 176.870 0.018 0.000 1.074 59 L CA 1.811 56.661 54.840 0.017 0.000 0.763 59 L CB -0.355 41.711 42.059 0.012 0.000 0.890 59 L HN 0.255 nan 8.230 nan 0.000 0.434 60 K N -1.156 119.253 120.400 0.015 0.000 2.437 60 K HA 0.078 4.403 4.320 0.008 0.000 0.198 60 K C 1.659 178.270 176.600 0.018 0.000 1.024 60 K CA 0.044 56.339 56.287 0.013 0.000 1.148 60 K CB 0.299 32.803 32.500 0.006 0.000 0.860 60 K HN 0.236 nan 8.250 nan 0.000 0.515 61 T N 1.687 116.256 114.554 0.025 0.000 2.737 61 T HA -0.067 4.288 4.350 0.008 0.000 0.265 61 T C -1.086 173.638 174.700 0.040 0.000 1.038 61 T CA 1.056 63.176 62.100 0.033 0.000 1.144 61 T CB -0.669 68.225 68.868 0.043 0.000 0.866 61 T HN 0.131 nan 8.240 nan 0.000 0.434 62 P HA -0.065 nan 4.420 nan 0.000 0.216 62 P C 1.421 178.742 177.300 0.036 0.000 1.150 62 P CA 0.983 64.107 63.100 0.040 0.000 0.837 62 P CB 0.025 31.748 31.700 0.039 0.000 0.786 63 E N -0.126 120.092 120.200 0.030 0.000 2.047 63 E HA -0.185 4.170 4.350 0.008 0.000 0.191 63 E C 2.086 178.705 176.600 0.030 0.000 0.987 63 E CA 0.914 57.331 56.400 0.027 0.000 0.799 63 E CB -0.103 29.608 29.700 0.018 0.000 0.752 63 E HN 0.083 nan 8.360 nan 0.000 0.449 64 R N 0.037 120.552 120.500 0.025 0.000 2.081 64 R HA -0.106 4.239 4.340 0.008 0.000 0.235 64 R C 2.478 178.805 176.300 0.046 0.000 1.131 64 R CA 1.316 57.427 56.100 0.018 0.000 0.960 64 R CB -0.235 30.067 30.300 0.004 0.000 0.856 64 R HN 0.127 nan 8.270 nan 0.000 0.436 65 V N 1.054 121.012 119.914 0.074 0.000 2.343 65 V HA -0.255 3.869 4.120 0.008 0.000 0.247 65 V C 2.466 178.688 176.094 0.213 0.000 1.051 65 V CA 1.973 64.364 62.300 0.151 0.000 1.036 65 V CB -0.744 31.148 31.823 0.116 0.000 0.654 65 V HN 0.406 nan 8.190 nan 0.000 0.451 66 A N -0.083 122.811 122.820 0.123 0.000 1.858 66 A HA -0.256 4.069 4.320 0.008 0.000 0.216 66 A C 2.300 179.969 177.584 0.142 0.000 1.190 66 A CA 2.126 54.235 52.037 0.119 0.000 0.617 66 A CB -0.481 18.556 19.000 0.062 0.000 0.827 66 A HN 0.540 nan 8.150 nan 0.000 0.443 67 K N -0.340 120.116 120.400 0.095 0.000 2.032 67 K HA -0.111 4.214 4.320 0.008 0.000 0.209 67 K C 2.365 179.024 176.600 0.097 0.000 1.048 67 K CA 1.204 57.538 56.287 0.077 0.000 0.927 67 K CB -0.415 32.102 32.500 0.028 0.000 0.712 67 K HN 0.445 nan 8.250 nan 0.000 0.441 68 A N 0.864 123.727 122.820 0.071 0.000 1.873 68 A HA -0.204 4.121 4.320 0.008 0.000 0.218 68 A C 1.871 179.471 177.584 0.027 0.000 1.193 68 A CA 1.644 53.686 52.037 0.009 0.000 0.629 68 A CB -1.080 17.892 19.000 -0.047 0.000 0.826 68 A HN 0.479 nan 8.150 nan 0.000 0.447 69 W N -0.524 120.799 121.300 0.038 0.000 2.425 69 W HA 0.090 4.755 4.660 0.009 0.000 0.277 69 W C 2.681 179.235 176.519 0.058 0.000 1.231 69 W CA 1.154 58.522 57.345 0.038 0.000 1.248 69 W CB -0.078 29.382 29.460 0.000 0.000 1.117 69 W HN 0.425 nan 8.180 nan 0.000 0.568 70 A N -0.574 122.396 122.820 0.250 0.000 1.898 70 A HA -0.180 4.144 4.320 0.008 0.000 0.216 70 A C 1.759 179.423 177.584 0.133 0.000 1.181 70 A CA 1.331 53.473 52.037 0.175 0.000 0.620 70 A CB -1.183 17.900 19.000 0.138 0.000 0.819 70 A HN 0.325 nan 8.150 nan 0.000 0.442 71 F N 0.722 120.665 119.950 -0.012 0.000 2.102 71 F HA -0.081 4.450 4.527 0.007 0.000 0.298 71 F C 1.774 177.514 175.800 -0.100 0.000 1.105 71 F CA 1.588 59.550 58.000 -0.063 0.000 1.239 71 F CB -0.189 38.755 39.000 -0.092 0.000 0.991 71 F HN 0.111 nan 8.300 nan 0.000 0.474 72 L N -0.113 121.089 121.223 -0.035 0.000 2.456 72 L HA -0.114 4.231 4.340 0.008 0.000 0.224 72 L C 1.558 178.322 176.870 -0.178 0.000 1.148 72 L CA 1.482 56.203 54.840 -0.199 0.000 0.825 72 L CB -0.984 40.838 42.059 -0.394 0.000 0.937 72 L HN 0.362 nan 8.230 nan 0.000 0.450 73 T N -4.573 109.940 114.554 -0.067 0.000 3.145 73 T HA 0.078 4.432 4.350 0.008 0.000 0.281 73 T C 1.595 176.263 174.700 -0.053 0.000 1.003 73 T CA -0.543 61.567 62.100 0.016 0.000 0.901 73 T CB 0.004 69.063 68.868 0.317 0.000 1.112 73 T HN 0.343 nan 8.240 nan 0.000 0.535 74 R N 1.360 121.752 120.500 -0.180 0.000 2.241 74 R HA 0.079 4.423 4.340 0.008 0.000 0.224 74 R C 2.198 178.361 176.300 -0.229 0.000 1.101 74 R CA 1.344 57.334 56.100 -0.184 0.000 0.995 74 R CB -1.125 29.003 30.300 -0.286 0.000 0.870 74 R HN 0.354 nan 8.270 nan 0.000 0.463 75 G N 0.573 109.161 108.800 -0.352 0.000 2.448 75 G HA2 -0.252 3.713 3.960 0.008 0.000 0.219 75 G HA3 -0.252 3.713 3.960 0.008 0.000 0.219 75 G C 0.631 175.307 174.900 -0.373 0.000 1.127 75 G CA 0.441 45.283 45.100 -0.429 0.000 0.766 75 G HN 0.358 nan 8.290 nan 0.000 0.552 76 Y N 0.564 120.790 120.300 -0.124 0.000 2.314 76 Y HA 0.068 4.623 4.550 0.009 0.000 0.293 76 Y C 2.801 178.650 175.900 -0.086 0.000 1.129 76 Y CA 0.919 58.968 58.100 -0.085 0.000 1.201 76 Y CB -0.055 38.385 38.460 -0.035 0.000 0.999 76 Y HN 0.067 nan 8.280 nan 0.000 0.541 77 R N 0.044 120.576 120.500 0.053 0.000 2.310 77 R HA 0.062 4.407 4.340 0.008 0.000 0.202 77 R C 0.254 176.525 176.300 -0.048 0.000 0.933 77 R CA 0.101 56.205 56.100 0.007 0.000 1.054 77 R CB -0.084 30.220 30.300 0.007 0.000 0.985 77 R HN 0.352 nan 8.270 nan 0.000 0.489 78 Q N 0.687 120.425 119.800 -0.103 0.000 2.260 78 Q HA 0.301 4.646 4.340 0.008 0.000 0.242 78 Q C -0.421 175.507 176.000 -0.120 0.000 0.932 78 Q CA -0.249 55.475 55.803 -0.130 0.000 0.891 78 Q CB 1.319 29.939 28.738 -0.196 0.000 1.222 78 Q HN 0.034 nan 8.270 nan 0.000 0.453 79 R N 1.317 121.757 120.500 -0.100 0.000 2.494 79 R HA 0.156 4.501 4.340 0.008 0.000 0.305 79 R C 0.508 176.757 176.300 -0.085 0.000 0.959 79 R CA -0.544 55.510 56.100 -0.077 0.000 0.864 79 R CB 1.117 31.386 30.300 -0.052 0.000 1.159 79 R HN 0.525 nan 8.270 nan 0.000 0.446 80 L N 3.677 124.859 121.223 -0.069 0.000 2.043 80 L HA -0.246 4.099 4.340 0.008 0.000 0.212 80 L C 2.095 178.929 176.870 -0.061 0.000 1.075 80 L CA 2.149 56.956 54.840 -0.054 0.000 0.752 80 L CB -0.356 41.705 42.059 0.002 0.000 0.891 80 L HN 0.781 nan 8.230 nan 0.000 0.432 81 E N -1.492 118.676 120.200 -0.054 0.000 2.204 81 E HA -0.226 4.129 4.350 0.008 0.000 0.194 81 E C 1.756 178.316 176.600 -0.067 0.000 0.989 81 E CA 1.384 57.748 56.400 -0.061 0.000 0.824 81 E CB -0.447 29.223 29.700 -0.050 0.000 0.756 81 E HN 0.663 nan 8.360 nan 0.000 0.477 82 E N 0.724 120.886 120.200 -0.064 0.000 2.158 82 E HA -0.064 4.291 4.350 0.008 0.000 0.191 82 E C 2.193 178.750 176.600 -0.072 0.000 0.982 82 E CA 0.782 57.144 56.400 -0.063 0.000 0.823 82 E CB 0.260 29.927 29.700 -0.056 0.000 0.766 82 E HN 0.124 nan 8.360 nan 0.000 0.468 83 V N 0.918 120.782 119.914 -0.084 0.000 2.427 83 V HA -0.195 3.930 4.120 0.008 0.000 0.248 83 V C 2.236 178.272 176.094 -0.096 0.000 1.051 83 V CA 1.185 63.429 62.300 -0.092 0.000 1.048 83 V CB -0.092 31.666 31.823 -0.110 0.000 0.666 83 V HN 0.123 nan 8.190 nan 0.000 0.456 84 V N 0.170 120.020 119.914 -0.106 0.000 2.453 84 V HA 0.070 4.195 4.120 0.008 0.000 0.247 84 V C 1.923 177.943 176.094 -0.123 0.000 1.048 84 V CA 1.359 63.579 62.300 -0.133 0.000 1.049 84 V CB -1.109 30.627 31.823 -0.145 0.000 0.672 84 V HN 0.741 nan 8.190 nan 0.000 0.457 85 G N 0.204 108.943 108.800 -0.101 0.000 2.341 85 G HA2 -0.129 3.836 3.960 0.008 0.000 0.292 85 G HA3 -0.129 3.836 3.960 0.008 0.000 0.292 85 G C 1.060 175.893 174.900 -0.112 0.000 1.021 85 G CA 0.596 45.643 45.100 -0.089 0.000 0.905 85 G HN 1.613 nan 8.290 nan 0.000 0.508 86 G N -1.661 107.053 108.800 -0.143 0.000 2.166 86 G HA2 0.070 4.035 3.960 0.008 0.000 0.260 86 G HA3 0.070 4.035 3.960 0.008 0.000 0.260 86 G C 0.936 175.646 174.900 -0.316 0.000 0.986 86 G CA 1.313 46.299 45.100 -0.191 0.000 0.683 86 G HN 2.299 nan 8.290 nan 0.000 0.527 87 A N -0.008 122.629 122.820 -0.305 0.000 3.033 87 A HA 0.619 4.943 4.320 0.008 0.000 0.250 87 A C 0.528 177.714 177.584 -0.663 0.000 1.633 87 A CA 0.357 52.125 52.037 -0.449 0.000 1.290 87 A CB 0.070 19.011 19.000 -0.098 0.000 1.048 87 A HN 0.961 nan 8.150 nan 0.000 0.648 88 V N 0.931 120.377 119.914 -0.779 0.000 2.384 88 V HA 0.579 4.704 4.120 0.008 0.000 0.287 88 V C -0.617 175.072 176.094 -0.675 0.000 1.020 88 V CA -0.333 61.657 62.300 -0.516 0.000 0.850 88 V CB 0.672 32.329 31.823 -0.277 0.000 0.987 88 V HN 0.508 nan 8.190 nan 0.000 0.436 89 F N 4.485 124.440 119.950 0.007 0.000 2.618 89 F HA 0.677 5.209 4.527 0.008 0.000 0.332 89 F C -2.412 173.408 175.800 0.034 0.000 1.061 89 F CA -2.989 55.023 58.000 0.020 0.000 0.974 89 F CB 1.407 40.423 39.000 0.025 0.000 1.310 89 F HN 0.263 nan 8.300 nan 0.000 0.491 90 P HA 0.225 nan 4.420 nan 0.000 0.271 90 P C -0.971 176.412 177.300 0.138 0.000 1.216 90 P CA -0.270 62.915 63.100 0.141 0.000 0.776 90 P CB 0.593 32.358 31.700 0.108 0.000 0.881 91 A N 3.174 126.062 122.820 0.112 0.000 2.498 91 A HA 0.048 4.373 4.320 0.008 0.000 0.239 91 A C 1.189 178.811 177.584 0.063 0.000 1.068 91 A CA 0.248 52.343 52.037 0.097 0.000 0.766 91 A CB -0.007 19.044 19.000 0.085 0.000 1.003 91 A HN 0.540 nan 8.150 nan 0.000 0.497 92 E N 1.211 121.438 120.200 0.046 0.000 2.307 92 E HA 0.156 4.511 4.350 0.008 0.000 0.195 92 E C 0.980 177.589 176.600 0.015 0.000 0.975 92 E CA 1.061 57.476 56.400 0.025 0.000 0.878 92 E CB 0.508 30.216 29.700 0.014 0.000 0.845 92 E HN 0.800 nan 8.360 nan 0.000 0.488 93 G N 0.164 108.970 108.800 0.010 0.000 2.827 93 G HA2 0.286 4.250 3.960 0.008 0.000 0.296 93 G HA3 0.286 4.250 3.960 0.008 0.000 0.296 93 G C 0.240 175.138 174.900 -0.003 0.000 1.362 93 G CA 0.159 45.259 45.100 -0.000 0.000 0.809 93 G HN 0.030 nan 8.290 nan 0.000 0.522 94 S N -1.153 114.542 115.700 -0.009 0.000 2.511 94 S HA 0.224 4.698 4.470 0.008 0.000 0.214 94 S C 0.410 174.993 174.600 -0.029 0.000 0.997 94 S CA -0.007 58.187 58.200 -0.010 0.000 0.908 94 S CB 0.175 63.374 63.200 -0.003 0.000 0.803 94 S HN 0.420 nan 8.310 nan 0.000 0.504 95 E N 1.697 121.874 120.200 -0.038 0.000 2.408 95 E HA 0.122 4.477 4.350 0.008 0.000 0.259 95 E C -0.061 176.482 176.600 -0.095 0.000 1.110 95 E CA -0.164 56.206 56.400 -0.049 0.000 0.929 95 E CB 0.368 30.046 29.700 -0.036 0.000 0.971 95 E HN 0.450 nan 8.360 nan 0.000 0.438 96 M N 1.599 121.151 119.600 -0.081 0.000 2.249 96 M HA 0.026 4.511 4.480 0.008 0.000 0.340 96 M C -0.903 175.284 176.300 -0.189 0.000 1.166 96 M CA 0.056 55.291 55.300 -0.107 0.000 1.115 96 M CB 0.444 33.043 32.600 -0.002 0.000 1.606 96 M HN 0.072 nan 8.290 nan 0.000 0.448 97 V N 5.867 125.577 119.914 -0.339 0.000 2.417 97 V HA 0.447 4.572 4.120 0.008 0.000 0.291 97 V C -0.639 175.331 176.094 -0.208 0.000 1.024 97 V CA -0.724 61.394 62.300 -0.304 0.000 0.861 97 V CB 1.725 33.290 31.823 -0.431 0.000 0.985 97 V HN 0.672 nan 8.190 nan 0.000 0.436 98 V N 5.755 125.588 119.914 -0.135 0.000 2.376 98 V HA 0.373 4.498 4.120 0.008 0.000 0.287 98 V C -0.243 175.827 176.094 -0.040 0.000 1.015 98 V CA -0.566 61.702 62.300 -0.053 0.000 0.834 98 V CB 1.884 33.710 31.823 0.006 0.000 1.001 98 V HN 0.605 nan 8.190 nan 0.000 0.428 99 V N 6.806 126.674 119.914 -0.078 0.000 2.304 99 V HA 0.388 4.513 4.120 0.008 0.000 0.269 99 V C 0.357 176.485 176.094 0.058 0.000 1.036 99 V CA -0.640 61.627 62.300 -0.054 0.000 0.840 99 V CB 0.808 32.506 31.823 -0.208 0.000 1.036 99 V HN 0.944 nan 8.190 nan 0.000 0.466 100 K N 2.582 123.059 120.400 0.128 0.000 2.185 100 K HA 0.806 5.131 4.320 0.008 0.000 0.240 100 K C 0.741 177.490 176.600 0.250 0.000 0.983 100 K CA -0.266 56.194 56.287 0.288 0.000 0.873 100 K CB 1.668 34.316 32.500 0.246 0.000 1.118 100 K HN 0.770 nan 8.250 nan 0.000 0.441 101 G N -0.012 108.996 108.800 0.347 0.000 2.198 101 G HA2 -0.222 3.743 3.960 0.008 0.000 0.260 101 G HA3 -0.222 3.743 3.960 0.008 0.000 0.260 101 G C -0.155 174.785 174.900 0.068 0.000 1.025 101 G CA 0.078 45.278 45.100 0.166 0.000 0.769 101 G HN 0.386 nan 8.290 nan 0.000 0.507 102 V N 1.137 121.071 119.914 0.033 0.000 2.397 102 V HA 0.284 4.408 4.120 0.008 0.000 0.262 102 V C 0.860 176.989 176.094 0.059 0.000 1.047 102 V CA -0.206 62.126 62.300 0.054 0.000 1.003 102 V CB 0.383 32.245 31.823 0.065 0.000 1.037 102 V HN 0.515 nan 8.190 nan 0.000 0.480 103 E N 5.224 125.454 120.200 0.050 0.000 2.415 103 E HA 0.427 4.781 4.350 0.008 0.000 0.262 103 E C -0.379 176.247 176.600 0.043 0.000 1.038 103 E CA 0.122 56.515 56.400 -0.012 0.000 0.921 103 E CB 0.370 30.041 29.700 -0.048 0.000 0.950 103 E HN 0.616 nan 8.360 nan 0.000 0.438 104 F N -0.511 119.276 119.950 -0.272 0.000 2.645 104 F HA 0.672 5.204 4.527 0.007 0.000 0.310 104 F C -1.681 173.834 175.800 -0.475 0.000 1.102 104 F CA -1.240 56.622 58.000 -0.230 0.000 0.952 104 F CB 1.242 40.142 39.000 -0.165 0.000 1.326 104 F HN 0.308 nan 8.300 nan 0.000 0.456 105 Y N 0.939 121.133 120.300 -0.175 0.000 2.457 105 Y HA 0.678 5.233 4.550 0.008 0.000 0.343 105 Y C -0.030 175.742 175.900 -0.215 0.000 0.994 105 Y CA -0.702 57.210 58.100 -0.313 0.000 1.031 105 Y CB 2.277 40.595 38.460 -0.235 0.000 1.246 105 Y HN 0.985 nan 8.280 nan 0.000 0.449 106 S N 2.453 117.990 115.700 -0.273 0.000 2.705 106 S HA 0.767 5.242 4.470 0.008 0.000 0.280 106 S C -1.802 172.631 174.600 -0.277 0.000 1.174 106 S CA -0.745 57.243 58.200 -0.353 0.000 0.823 106 S CB 1.196 64.020 63.200 -0.627 0.000 1.162 106 S HN 0.501 nan 8.310 nan 0.000 0.487 107 M N 2.495 122.074 119.600 -0.035 0.000 2.259 107 M HA 0.337 4.822 4.480 0.008 0.000 0.304 107 M C -0.428 176.134 176.300 0.437 0.000 1.019 107 M CA -0.518 54.898 55.300 0.194 0.000 0.922 107 M CB 0.629 33.299 32.600 0.117 0.000 1.600 107 M HN 0.919 nan 8.290 nan 0.000 0.433 108 C N 2.205 121.823 119.300 0.530 0.000 2.585 108 C HA 0.259 4.723 4.460 0.008 0.000 0.406 108 C C 1.513 176.638 174.990 0.225 0.000 1.312 108 C CA -0.453 58.778 59.018 0.354 0.000 1.924 108 C CB -0.523 27.370 27.740 0.255 0.000 2.578 108 C HN 1.050 nan 8.230 nan 0.000 0.580 109 E N 1.292 121.543 120.200 0.086 0.000 2.338 109 E HA -0.220 4.135 4.350 0.008 0.000 0.197 109 E C 1.178 177.845 176.600 0.112 0.000 1.007 109 E CA 1.484 57.940 56.400 0.092 0.000 0.849 109 E CB -0.442 29.288 29.700 0.051 0.000 0.774 109 E HN 0.972 nan 8.360 nan 0.000 0.506 110 H N -0.517 118.593 119.070 0.067 0.000 2.403 110 H HA 0.033 4.594 4.556 0.008 0.000 0.298 110 H C 0.880 176.019 175.328 -0.315 0.000 1.059 110 H CA 1.370 57.341 56.048 -0.128 0.000 1.363 110 H CB 0.190 29.861 29.762 -0.152 0.000 1.410 110 H HN 0.340 nan 8.280 nan 0.000 0.528 111 H N -1.058 118.167 119.070 0.257 0.000 3.233 111 H HA 0.253 4.814 4.556 0.008 0.000 0.263 111 H C 0.170 175.626 175.328 0.212 0.000 1.168 111 H CA -0.087 56.086 56.048 0.209 0.000 1.159 111 H CB 0.993 30.871 29.762 0.194 0.000 1.593 111 H HN 0.017 nan 8.280 nan 0.000 0.580 112 L N 0.827 122.247 121.223 0.329 0.000 3.865 112 L HA -0.232 4.113 4.340 0.008 0.000 0.408 112 L C -0.945 176.138 176.870 0.355 0.000 1.209 112 L CA 0.492 55.545 54.840 0.354 0.000 0.940 112 L CB -1.787 40.450 42.059 0.296 0.000 1.971 112 L HN 0.283 nan 8.230 nan 0.000 0.899 113 L N -0.124 121.297 121.223 0.329 0.000 2.334 113 L HA 0.586 4.930 4.340 0.008 0.000 0.276 113 L C -1.973 175.061 176.870 0.274 0.000 1.014 113 L CA -1.877 53.124 54.840 0.268 0.000 0.815 113 L CB 1.821 44.021 42.059 0.235 0.000 1.268 113 L HN -0.246 nan 8.230 nan 0.000 0.428 114 P HA 0.090 nan 4.420 nan 0.000 0.268 114 P C -1.276 176.216 177.300 0.319 0.000 1.205 114 P CA 0.132 63.358 63.100 0.209 0.000 0.771 114 P CB 0.293 32.080 31.700 0.146 0.000 0.858 115 F N 2.378 122.374 119.950 0.076 0.000 2.556 115 F HA 0.834 5.364 4.527 0.006 0.000 0.314 115 F C -1.321 174.378 175.800 -0.169 0.000 1.106 115 F CA -1.359 56.525 58.000 -0.193 0.000 0.911 115 F CB 1.308 39.945 39.000 -0.606 0.000 1.190 115 F HN 0.279 nan 8.300 nan 0.000 0.448 116 F N 0.637 120.310 119.950 -0.461 0.000 2.711 116 F HA 1.032 5.562 4.527 0.005 0.000 0.313 116 F C -0.141 175.122 175.800 -0.896 0.000 1.141 116 F CA -0.841 56.496 58.000 -1.104 0.000 0.941 116 F CB 1.433 39.871 39.000 -0.936 0.000 1.349 116 F HN 1.028 nan 8.300 nan 0.000 0.464 117 G N 1.196 109.321 108.800 -1.125 0.000 2.601 117 G HA2 0.428 4.392 3.960 0.008 0.000 0.080 117 G HA3 0.428 4.392 3.960 0.008 0.000 0.080 117 G C -1.926 172.877 174.900 -0.162 0.000 1.046 117 G CA -0.894 43.968 45.100 -0.396 0.000 1.143 117 G HN 0.731 nan 8.290 nan 0.000 0.507 118 K N -0.824 119.691 120.400 0.190 0.000 2.477 118 K HA 0.721 5.046 4.320 0.008 0.000 0.255 118 K C -1.370 175.197 176.600 -0.055 0.000 0.952 118 K CA -0.694 55.648 56.287 0.092 0.000 0.826 118 K CB 3.223 35.668 32.500 -0.092 0.000 1.331 118 K HN 0.376 nan 8.250 nan 0.000 0.437 119 V N 2.287 122.083 119.914 -0.197 0.000 2.540 119 V HA 0.361 4.486 4.120 0.008 0.000 0.302 119 V C -0.915 174.983 176.094 -0.327 0.000 1.035 119 V CA -0.924 61.216 62.300 -0.267 0.000 0.873 119 V CB 1.412 33.144 31.823 -0.153 0.000 0.992 119 V HN 0.697 nan 8.190 nan 0.000 0.428 120 H N 4.984 124.102 119.070 0.080 0.000 2.505 120 H HA 0.622 5.182 4.556 0.007 0.000 0.338 120 H C -0.767 174.681 175.328 0.200 0.000 1.057 120 H CA -0.479 55.644 56.048 0.126 0.000 1.202 120 H CB 2.128 31.956 29.762 0.110 0.000 1.466 120 H HN 0.483 nan 8.280 nan 0.000 0.499 121 I N 1.740 122.421 120.570 0.184 0.000 2.433 121 I HA 0.478 4.652 4.170 0.008 0.000 0.292 121 I C 0.511 176.516 176.117 -0.188 0.000 1.001 121 I CA -0.646 60.617 61.300 -0.060 0.000 1.119 121 I CB 2.324 40.145 38.000 -0.299 0.000 1.289 121 I HN 0.582 nan 8.210 nan 0.000 0.438 122 G N 5.121 113.535 108.800 -0.644 0.000 2.662 122 G HA2 0.707 4.672 3.960 0.008 0.000 0.302 122 G HA3 0.707 4.672 3.960 0.008 0.000 0.302 122 G C -1.790 172.675 174.900 -0.724 0.000 1.389 122 G CA -0.462 44.194 45.100 -0.740 0.000 0.998 122 G HN 0.637 nan 8.290 nan 0.000 0.502 123 Y N -0.152 119.923 120.300 -0.375 0.000 2.592 123 Y HA 0.738 5.292 4.550 0.007 0.000 0.334 123 Y C -1.581 174.399 175.900 0.134 0.000 1.136 123 Y CA -1.663 56.307 58.100 -0.216 0.000 1.042 123 Y CB 1.420 39.754 38.460 -0.211 0.000 1.325 123 Y HN 0.452 nan 8.280 nan 0.000 0.457 124 I N 4.587 125.310 120.570 0.255 0.000 2.354 124 I HA 0.402 4.577 4.170 0.008 0.000 0.286 124 I C -2.462 173.741 176.117 0.143 0.000 1.007 124 I CA -2.351 58.999 61.300 0.084 0.000 1.167 124 I CB 1.874 39.950 38.000 0.128 0.000 1.320 124 I HN 0.418 nan 8.210 nan 0.000 0.458 125 P HA 0.042 nan 4.420 nan 0.000 0.270 125 P C -0.804 176.571 177.300 0.125 0.000 1.223 125 P CA 0.004 63.213 63.100 0.180 0.000 0.785 125 P CB 0.571 32.342 31.700 0.118 0.000 0.923 126 D N 0.099 120.575 120.400 0.127 0.000 2.714 126 D HA 0.350 4.995 4.640 0.008 0.000 0.264 126 D C 0.917 177.262 176.300 0.075 0.000 1.231 126 D CA 0.201 54.251 54.000 0.084 0.000 0.802 126 D CB -0.661 40.184 40.800 0.075 0.000 1.319 126 D HN 0.524 nan 8.370 nan 0.000 0.528 127 G N 2.525 111.369 108.800 0.073 0.000 2.358 127 G HA2 -0.229 3.735 3.960 0.008 0.000 0.224 127 G HA3 -0.229 3.735 3.960 0.008 0.000 0.224 127 G C 0.030 174.979 174.900 0.083 0.000 1.073 127 G CA 0.456 45.596 45.100 0.065 0.000 0.635 127 G HN 0.636 nan 8.290 nan 0.000 0.509 128 K N 0.497 120.961 120.400 0.106 0.000 2.464 128 K HA 0.759 5.084 4.320 0.008 0.000 0.253 128 K C -0.218 176.506 176.600 0.206 0.000 0.933 128 K CA -0.915 55.446 56.287 0.124 0.000 0.801 128 K CB 2.703 35.240 32.500 0.061 0.000 1.271 128 K HN 0.802 nan 8.250 nan 0.000 0.430 129 I N -0.820 119.894 120.570 0.240 0.000 2.797 129 I HA 0.576 4.750 4.170 0.008 0.000 0.307 129 I C -1.117 175.157 176.117 0.262 0.000 1.033 129 I CA -1.494 60.025 61.300 0.364 0.000 1.071 129 I CB 1.619 39.834 38.000 0.359 0.000 1.255 129 I HN 0.560 nan 8.210 nan 0.000 0.445 130 L N 2.677 124.041 121.223 0.236 0.000 2.331 130 L HA 0.738 5.083 4.340 0.008 0.000 0.275 130 L C 0.497 177.450 176.870 0.138 0.000 1.022 130 L CA 0.049 54.887 54.840 -0.002 0.000 0.812 130 L CB 1.677 43.440 42.059 -0.495 0.000 1.257 130 L HN 0.838 nan 8.230 nan 0.000 0.435 131 G N 4.187 113.070 108.800 0.139 0.000 2.313 131 G HA2 0.197 4.162 3.960 0.008 0.000 0.250 131 G HA3 0.197 4.162 3.960 0.008 0.000 0.250 131 G C 0.960 175.922 174.900 0.103 0.000 1.281 131 G CA -0.283 44.949 45.100 0.220 0.000 0.917 131 G HN 0.854 nan 8.290 nan 0.000 0.501 132 L N 2.580 123.934 121.223 0.218 0.000 2.034 132 L HA -0.269 4.076 4.340 0.008 0.000 0.217 132 L C 3.176 180.206 176.870 0.267 0.000 1.077 132 L CA 2.095 57.136 54.840 0.336 0.000 0.769 132 L CB -0.659 41.545 42.059 0.242 0.000 0.890 132 L HN 0.725 nan 8.230 nan 0.000 0.435 133 S N -0.969 114.814 115.700 0.138 0.000 2.442 133 S HA -0.123 4.351 4.470 0.008 0.000 0.236 133 S C 1.833 176.458 174.600 0.043 0.000 1.007 133 S CA 0.633 58.891 58.200 0.096 0.000 0.965 133 S CB -0.223 63.016 63.200 0.066 0.000 0.773 133 S HN 0.316 nan 8.310 nan 0.000 0.504 134 K N 0.911 121.281 120.400 -0.050 0.000 2.211 134 K HA 0.129 4.454 4.320 0.008 0.000 0.203 134 K C 1.430 177.925 176.600 -0.174 0.000 1.050 134 K CA 0.673 56.864 56.287 -0.159 0.000 0.945 134 K CB -0.767 31.568 32.500 -0.276 0.000 0.732 134 K HN 0.487 nan 8.250 nan 0.000 0.451 135 F N 1.416 121.370 119.950 0.007 0.000 2.134 135 F HA -0.146 4.386 4.527 0.009 0.000 0.299 135 F C 2.453 178.260 175.800 0.012 0.000 1.097 135 F CA 1.185 59.185 58.000 -0.001 0.000 1.264 135 F CB -0.866 38.140 39.000 0.011 0.000 1.001 135 F HN 0.004 nan 8.300 nan 0.000 0.479 136 A N 0.122 123.061 122.820 0.199 0.000 1.902 136 A HA -0.164 4.160 4.320 0.008 0.000 0.217 136 A C 2.356 179.982 177.584 0.070 0.000 1.181 136 A CA 1.388 53.500 52.037 0.125 0.000 0.623 136 A CB -0.562 18.503 19.000 0.109 0.000 0.818 136 A HN 0.285 nan 8.150 nan 0.000 0.443 137 R N -0.660 119.860 120.500 0.032 0.000 2.092 137 R HA 0.014 4.359 4.340 0.008 0.000 0.231 137 R C 1.971 178.253 176.300 -0.029 0.000 1.119 137 R CA 1.370 57.461 56.100 -0.015 0.000 0.970 137 R CB -0.450 29.826 30.300 -0.041 0.000 0.864 137 R HN 0.566 nan 8.270 nan 0.000 0.440 138 I N 0.313 120.887 120.570 0.007 0.000 2.202 138 I HA -0.242 3.933 4.170 0.008 0.000 0.242 138 I C 2.328 178.527 176.117 0.136 0.000 1.091 138 I CA 1.028 62.367 61.300 0.064 0.000 1.368 138 I CB -0.246 37.815 38.000 0.100 0.000 1.058 138 I HN -0.059 nan 8.210 nan 0.000 0.410 139 V N 0.957 120.941 119.914 0.117 0.000 2.282 139 V HA -0.338 3.787 4.120 0.008 0.000 0.249 139 V C 2.094 178.224 176.094 0.060 0.000 1.057 139 V CA 2.153 64.512 62.300 0.098 0.000 1.032 139 V CB -0.658 31.211 31.823 0.077 0.000 0.645 139 V HN 0.416 nan 8.190 nan 0.000 0.447 140 D N -0.781 119.629 120.400 0.017 0.000 2.144 140 D HA -0.203 4.441 4.640 0.008 0.000 0.199 140 D C 2.039 178.246 176.300 -0.154 0.000 0.984 140 D CA 1.474 55.447 54.000 -0.045 0.000 0.834 140 D CB -0.308 40.459 40.800 -0.055 0.000 0.955 140 D HN 0.423 nan 8.370 nan 0.000 0.465 141 M N -0.703 118.770 119.600 -0.212 0.000 2.149 141 M HA -0.210 4.274 4.480 0.008 0.000 0.261 141 M C 1.223 177.169 176.300 -0.590 0.000 1.064 141 M CA 1.563 56.601 55.300 -0.437 0.000 1.102 141 M CB -0.023 32.236 32.600 -0.568 0.000 1.369 141 M HN -0.084 nan 8.290 nan 0.000 0.408 142 F N -0.738 119.131 119.950 -0.135 0.000 2.656 142 F HA 0.279 4.810 4.527 0.007 0.000 0.291 142 F C 2.349 178.062 175.800 -0.144 0.000 1.122 142 F CA 0.603 58.519 58.000 -0.139 0.000 1.427 142 F CB -0.610 38.330 39.000 -0.099 0.000 1.125 142 F HN 0.164 nan 8.300 nan 0.000 0.583 143 A N 0.229 123.050 122.820 0.001 0.000 1.930 143 A HA -0.009 4.315 4.320 0.008 0.000 0.215 143 A C 1.560 179.086 177.584 -0.097 0.000 1.176 143 A CA 0.458 52.484 52.037 -0.018 0.000 0.632 143 A CB -0.405 18.634 19.000 0.064 0.000 0.819 143 A HN 0.198 nan 8.150 nan 0.000 0.445 144 R N 0.605 120.993 120.500 -0.187 0.000 4.496 144 R HA 0.365 4.710 4.340 0.008 0.000 0.211 144 R C -0.519 175.568 176.300 -0.356 0.000 1.738 144 R CA 0.133 56.075 56.100 -0.264 0.000 1.528 144 R CB -0.092 29.992 30.300 -0.360 0.000 1.414 144 R HN 0.413 nan 8.270 nan 0.000 0.812 145 R N 0.007 120.339 120.500 -0.281 0.000 2.762 145 R HA 0.379 4.724 4.340 0.008 0.000 0.271 145 R C -1.016 175.291 176.300 0.013 0.000 1.038 145 R CA -1.041 54.836 56.100 -0.373 0.000 0.906 145 R CB 1.181 31.145 30.300 -0.560 0.000 1.259 145 R HN 0.081 nan 8.270 nan 0.000 0.457 146 L N 2.331 123.690 121.223 0.226 0.000 2.290 146 L HA 0.388 4.733 4.340 0.008 0.000 0.284 146 L C 0.011 177.021 176.870 0.234 0.000 1.078 146 L CA -0.186 54.814 54.840 0.267 0.000 0.815 146 L CB 0.746 42.988 42.059 0.305 0.000 1.162 146 L HN 0.381 nan 8.230 nan 0.000 0.435 147 Q N 2.315 122.275 119.800 0.267 0.000 2.687 147 Q HA 0.632 4.976 4.340 0.008 0.000 0.305 147 Q C -1.184 174.906 176.000 0.149 0.000 1.006 147 Q CA -0.691 55.260 55.803 0.246 0.000 0.763 147 Q CB 3.235 32.175 28.738 0.337 0.000 1.506 147 Q HN 0.460 nan 8.270 nan 0.000 0.459 148 V N -1.636 118.307 119.914 0.049 0.000 2.656 148 V HA 0.341 4.466 4.120 0.008 0.000 0.307 148 V C 0.849 176.930 176.094 -0.023 0.000 1.051 148 V CA -0.651 61.575 62.300 -0.122 0.000 0.893 148 V CB 1.757 33.509 31.823 -0.118 0.000 0.999 148 V HN 0.884 nan 8.190 nan 0.000 0.426 149 Q N 1.136 120.859 119.800 -0.129 0.000 2.234 149 Q HA -0.217 4.128 4.340 0.008 0.000 0.206 149 Q C 1.599 177.614 176.000 0.025 0.000 0.980 149 Q CA 2.519 58.351 55.803 0.048 0.000 0.869 149 Q CB 0.230 29.023 28.738 0.091 0.000 0.912 149 Q HN 0.992 nan 8.270 nan 0.000 0.436 150 E N -0.032 120.164 120.200 -0.006 0.000 2.077 150 E HA -0.185 4.170 4.350 0.008 0.000 0.193 150 E C 1.816 178.408 176.600 -0.014 0.000 0.989 150 E CA 1.160 57.556 56.400 -0.008 0.000 0.800 150 E CB -0.160 29.536 29.700 -0.007 0.000 0.746 150 E HN 0.237 nan 8.360 nan 0.000 0.452 151 R N 0.262 120.759 120.500 -0.005 0.000 2.090 151 R HA -0.066 4.279 4.340 0.008 0.000 0.228 151 R C 2.117 178.389 176.300 -0.048 0.000 1.110 151 R CA 0.618 56.709 56.100 -0.015 0.000 0.973 151 R CB -0.192 30.119 30.300 0.017 0.000 0.869 151 R HN 0.193 nan 8.270 nan 0.000 0.440 152 L N 0.896 122.109 121.223 -0.017 0.000 2.042 152 L HA -0.080 4.265 4.340 0.008 0.000 0.210 152 L C 2.225 179.010 176.870 -0.142 0.000 1.076 152 L CA 2.184 56.987 54.840 -0.062 0.000 0.749 152 L CB -0.724 41.313 42.059 -0.035 0.000 0.893 152 L HN 0.234 nan 8.230 nan 0.000 0.432 153 A N -1.337 121.417 122.820 -0.110 0.000 1.902 153 A HA -0.123 4.202 4.320 0.008 0.000 0.217 153 A C 2.246 179.755 177.584 -0.124 0.000 1.181 153 A CA 1.896 53.868 52.037 -0.107 0.000 0.623 153 A CB -1.022 17.945 19.000 -0.055 0.000 0.818 153 A HN 0.306 nan 8.150 nan 0.000 0.443 154 V N -0.040 119.803 119.914 -0.119 0.000 2.295 154 V HA -0.316 3.809 4.120 0.008 0.000 0.246 154 V C 2.632 178.592 176.094 -0.224 0.000 1.049 154 V CA 2.258 64.480 62.300 -0.131 0.000 1.024 154 V CB -0.992 30.776 31.823 -0.091 0.000 0.648 154 V HN 0.637 nan 8.190 nan 0.000 0.447 155 Q N -0.582 119.017 119.800 -0.335 0.000 2.124 155 Q HA -0.138 4.207 4.340 0.008 0.000 0.202 155 Q C 2.256 177.756 176.000 -0.834 0.000 0.977 155 Q CA 1.675 57.085 55.803 -0.655 0.000 0.850 155 Q CB -0.224 27.975 28.738 -0.897 0.000 0.901 155 Q HN 0.595 nan 8.270 nan 0.000 0.429 156 I N 0.524 120.759 120.570 -0.559 0.000 2.202 156 I HA -0.268 3.907 4.170 0.008 0.000 0.242 156 I C 2.439 178.434 176.117 -0.203 0.000 1.091 156 I CA 0.950 62.064 61.300 -0.309 0.000 1.368 156 I CB -0.401 37.515 38.000 -0.139 0.000 1.058 156 I HN 0.155 nan 8.210 nan 0.000 0.410 157 A N 0.401 123.106 122.820 -0.190 0.000 1.908 157 A HA -0.243 4.082 4.320 0.008 0.000 0.218 157 A C 2.222 179.718 177.584 -0.147 0.000 1.181 157 A CA 1.809 53.753 52.037 -0.154 0.000 0.627 157 A CB -0.627 18.292 19.000 -0.136 0.000 0.818 157 A HN 0.442 nan 8.150 nan 0.000 0.445 158 E N -0.446 119.652 120.200 -0.170 0.000 2.106 158 E HA -0.088 4.267 4.350 0.008 0.000 0.192 158 E C 2.322 178.855 176.600 -0.111 0.000 0.984 158 E CA 0.822 57.142 56.400 -0.133 0.000 0.806 158 E CB -0.262 29.354 29.700 -0.140 0.000 0.750 158 E HN 0.628 nan 8.360 nan 0.000 0.458 159 A N 1.175 123.912 122.820 -0.139 0.000 1.877 159 A HA -0.178 4.147 4.320 0.008 0.000 0.216 159 A C 2.149 179.707 177.584 -0.044 0.000 1.186 159 A CA 1.119 53.135 52.037 -0.035 0.000 0.620 159 A CB -0.559 18.490 19.000 0.082 0.000 0.822 159 A HN 0.143 nan 8.150 nan 0.000 0.443 160 I N -0.668 119.861 120.570 -0.067 0.000 2.315 160 I HA -0.262 3.913 4.170 0.008 0.000 0.248 160 I C 2.718 178.770 176.117 -0.108 0.000 1.117 160 I CA 1.666 62.912 61.300 -0.091 0.000 1.404 160 I CB -0.249 37.714 38.000 -0.061 0.000 1.071 160 I HN 0.443 nan 8.210 nan 0.000 0.419 161 Q N 1.483 121.229 119.800 -0.090 0.000 2.084 161 Q HA -0.277 4.068 4.340 0.008 0.000 0.202 161 Q C 1.978 177.947 176.000 -0.051 0.000 0.978 161 Q CA 2.061 57.824 55.803 -0.067 0.000 0.844 161 Q CB -0.221 28.482 28.738 -0.058 0.000 0.898 161 Q HN 0.532 nan 8.270 nan 0.000 0.426 162 E N -1.187 118.983 120.200 -0.049 0.000 2.072 162 E HA -0.119 4.235 4.350 0.008 0.000 0.191 162 E C 1.779 178.351 176.600 -0.047 0.000 0.985 162 E CA 1.287 57.665 56.400 -0.037 0.000 0.801 162 E CB 0.064 29.750 29.700 -0.024 0.000 0.750 162 E HN 0.287 nan 8.360 nan 0.000 0.452 163 V N 0.878 120.751 119.914 -0.068 0.000 2.427 163 V HA -0.196 3.929 4.120 0.008 0.000 0.248 163 V C 2.088 178.126 176.094 -0.094 0.000 1.051 163 V CA 1.400 63.645 62.300 -0.091 0.000 1.048 163 V CB -0.193 31.552 31.823 -0.131 0.000 0.666 163 V HN 0.352 nan 8.190 nan 0.000 0.456 164 L N -1.590 119.577 121.223 -0.093 0.000 2.672 164 L HA 0.286 4.630 4.340 0.008 0.000 0.236 164 L C 0.647 177.509 176.870 -0.013 0.000 1.092 164 L CA 0.083 54.885 54.840 -0.063 0.000 0.887 164 L CB -0.032 41.963 42.059 -0.106 0.000 1.168 164 L HN 0.229 nan 8.230 nan 0.000 0.502 165 E N 0.103 120.293 120.200 -0.016 0.000 2.228 165 E HA -0.190 4.165 4.350 0.008 0.000 0.213 165 E C -2.198 174.426 176.600 0.040 0.000 1.282 165 E CA -0.422 55.983 56.400 0.007 0.000 0.707 165 E CB -1.371 28.332 29.700 0.006 0.000 1.150 165 E HN 0.328 nan 8.360 nan 0.000 0.362 166 P HA -0.026 nan 4.420 nan 0.000 0.275 166 P C 0.507 177.876 177.300 0.114 0.000 1.266 166 P CA -0.183 62.995 63.100 0.130 0.000 0.793 166 P CB 0.547 32.367 31.700 0.200 0.000 1.074 167 Q N -0.678 119.204 119.800 0.138 0.000 2.364 167 Q HA 0.147 4.492 4.340 0.008 0.000 0.207 167 Q C 0.749 176.842 176.000 0.154 0.000 0.970 167 Q CA 0.942 56.815 55.803 0.117 0.000 0.888 167 Q CB -0.155 28.643 28.738 0.100 0.000 0.951 167 Q HN 0.674 nan 8.270 nan 0.000 0.469 168 G N -1.052 107.877 108.800 0.214 0.000 2.355 168 G HA2 0.409 4.374 3.960 0.008 0.000 0.296 168 G HA3 0.409 4.374 3.960 0.008 0.000 0.296 168 G C -1.834 173.128 174.900 0.103 0.000 1.507 168 G CA -0.749 44.513 45.100 0.270 0.000 0.823 168 G HN -0.065 nan 8.290 nan 0.000 0.569 169 V N -0.572 119.205 119.914 -0.229 0.000 2.888 169 V HA 0.915 5.040 4.120 0.008 0.000 0.309 169 V C 0.398 175.917 176.094 -0.959 0.000 1.114 169 V CA -0.095 61.784 62.300 -0.701 0.000 0.940 169 V CB 2.043 33.670 31.823 -0.326 0.000 1.021 169 V HN 1.613 nan 8.190 nan 0.000 0.426 170 G N 1.626 109.595 108.800 -1.385 0.000 2.566 170 G HA2 0.705 4.670 3.960 0.008 0.000 0.311 170 G HA3 0.705 4.670 3.960 0.008 0.000 0.311 170 G C -1.636 173.049 174.900 -0.358 0.000 1.322 170 G CA -0.649 44.005 45.100 -0.743 0.000 0.969 170 G HN 0.616 nan 8.290 nan 0.000 0.490 171 V N 1.726 121.659 119.914 0.031 0.000 2.638 171 V HA 0.565 4.690 4.120 0.008 0.000 0.306 171 V C -0.563 175.648 176.094 0.195 0.000 1.052 171 V CA -0.711 61.652 62.300 0.105 0.000 0.885 171 V CB 1.920 33.725 31.823 -0.030 0.000 0.999 171 V HN 0.602 nan 8.190 nan 0.000 0.424 172 V N 5.252 125.305 119.914 0.231 0.000 2.444 172 V HA 0.548 4.673 4.120 0.008 0.000 0.294 172 V C -0.436 175.702 176.094 0.073 0.000 1.022 172 V CA -0.581 61.815 62.300 0.159 0.000 0.850 172 V CB 2.085 34.010 31.823 0.170 0.000 0.992 172 V HN 0.614 nan 8.190 nan 0.000 0.426 173 V N 4.242 124.169 119.914 0.021 0.000 2.417 173 V HA 0.533 4.658 4.120 0.008 0.000 0.291 173 V C -0.232 175.910 176.094 0.079 0.000 1.024 173 V CA -0.564 61.711 62.300 -0.041 0.000 0.861 173 V CB 1.786 33.515 31.823 -0.157 0.000 0.985 173 V HN 0.957 nan 8.190 nan 0.000 0.436 174 E N 2.730 123.015 120.200 0.141 0.000 2.191 174 E HA 0.712 5.066 4.350 0.008 0.000 0.263 174 E C -0.297 176.453 176.600 0.251 0.000 0.881 174 E CA -0.348 56.160 56.400 0.179 0.000 0.757 174 E CB 1.865 31.661 29.700 0.161 0.000 1.147 174 E HN 0.894 nan 8.360 nan 0.000 0.414 175 G N 1.575 110.522 108.800 0.246 0.000 2.690 175 G HA2 0.513 4.478 3.960 0.008 0.000 0.291 175 G HA3 0.513 4.478 3.960 0.008 0.000 0.291 175 G C -0.933 174.005 174.900 0.064 0.000 1.403 175 G CA -0.561 44.631 45.100 0.153 0.000 0.864 175 G HN 0.499 nan 8.290 nan 0.000 0.480 176 V N -1.501 118.253 119.914 -0.267 0.000 2.532 176 V HA 0.656 4.781 4.120 0.008 0.000 0.295 176 V C -0.542 175.402 176.094 -0.249 0.000 1.041 176 V CA -0.935 61.224 62.300 -0.236 0.000 0.926 176 V CB 1.325 32.864 31.823 -0.474 0.000 0.992 176 V HN 0.758 nan 8.190 nan 0.000 0.457 177 H N 4.695 123.708 119.070 -0.096 0.000 2.587 177 H HA 0.427 4.987 4.556 0.007 0.000 0.325 177 H C 0.502 175.846 175.328 0.028 0.000 1.012 177 H CA -0.559 55.500 56.048 0.017 0.000 1.213 177 H CB 2.337 32.094 29.762 -0.008 0.000 1.431 177 H HN 0.633 nan 8.280 nan 0.000 0.492 178 L N 2.026 123.345 121.223 0.160 0.000 2.131 178 L HA -0.185 4.160 4.340 0.008 0.000 0.210 178 L C 2.630 179.558 176.870 0.097 0.000 1.092 178 L CA 1.019 55.945 54.840 0.143 0.000 0.759 178 L CB -0.303 41.869 42.059 0.189 0.000 0.903 178 L HN 0.696 nan 8.230 nan 0.000 0.435 179 C N -1.539 117.821 119.300 0.100 0.000 2.430 179 C HA -0.136 4.329 4.460 0.008 0.000 0.288 179 C C 2.353 177.289 174.990 -0.090 0.000 1.448 179 C CA 0.186 59.176 59.018 -0.048 0.000 1.784 179 C CB -0.933 26.746 27.740 -0.102 0.000 1.776 179 C HN 0.629 nan 8.230 nan 0.000 0.547 180 M N 0.381 119.985 119.600 0.007 0.000 2.461 180 M HA 0.249 4.733 4.480 0.008 0.000 0.255 180 M C 1.917 178.218 176.300 0.002 0.000 1.137 180 M CA 0.747 56.043 55.300 -0.006 0.000 1.086 180 M CB 0.027 32.634 32.600 0.011 0.000 1.356 180 M HN 0.541 nan 8.290 nan 0.000 0.487 181 M N -0.901 118.710 119.600 0.019 0.000 2.638 181 M HA 0.249 4.734 4.480 0.008 0.000 0.256 181 M C 1.520 177.830 176.300 0.016 0.000 1.282 181 M CA 0.355 55.662 55.300 0.012 0.000 1.155 181 M CB -0.236 32.371 32.600 0.012 0.000 1.345 181 M HN 0.338 nan 8.290 nan 0.000 0.523 182 M N 0.178 119.797 119.600 0.031 0.000 2.383 182 M HA 0.446 4.931 4.480 0.008 0.000 0.247 182 M C 0.312 176.629 176.300 0.028 0.000 1.117 182 M CA 0.065 55.386 55.300 0.036 0.000 0.995 182 M CB 0.642 33.276 32.600 0.057 0.000 1.480 182 M HN 0.264 nan 8.290 nan 0.000 0.485 183 R N -0.251 120.254 120.500 0.009 0.000 2.733 183 R HA 0.545 4.890 4.340 0.008 0.000 0.272 183 R C 0.231 176.519 176.300 -0.020 0.000 1.029 183 R CA 0.274 56.374 56.100 -0.000 0.000 0.888 183 R CB 1.007 31.302 30.300 -0.010 0.000 1.251 183 R HN 0.350 nan 8.270 nan 0.000 0.464 184 G N 0.738 109.531 108.800 -0.013 0.000 2.629 184 G HA2 -0.408 3.557 3.960 0.008 0.000 0.313 184 G HA3 -0.408 3.557 3.960 0.008 0.000 0.313 184 G C 0.986 175.883 174.900 -0.005 0.000 1.217 184 G CA 1.601 46.694 45.100 -0.011 0.000 0.994 184 G HN 1.127 nan 8.290 nan 0.000 0.549 185 V N -1.739 118.170 119.914 -0.009 0.000 2.594 185 V HA 0.105 4.230 4.120 0.008 0.000 0.253 185 V C 1.332 177.423 176.094 -0.004 0.000 1.069 185 V CA 2.729 65.026 62.300 -0.004 0.000 1.082 185 V CB -1.037 30.784 31.823 -0.005 0.000 0.680 185 V HN 1.219 nan 8.190 nan 0.000 0.469 186 E N -0.791 119.404 120.200 -0.008 0.000 2.586 186 E HA -0.184 4.170 4.350 0.008 0.000 0.259 186 E C -0.232 176.359 176.600 -0.015 0.000 1.107 186 E CA 0.491 56.886 56.400 -0.008 0.000 0.754 186 E CB -0.994 28.704 29.700 -0.003 0.000 1.335 186 E HN 0.665 nan 8.360 nan 0.000 0.411 187 K N 0.646 121.037 120.400 -0.014 0.000 2.295 187 K HA 0.077 4.401 4.320 0.008 0.000 0.270 187 K C 1.235 177.806 176.600 -0.049 0.000 1.011 187 K CA 0.217 56.492 56.287 -0.019 0.000 0.953 187 K CB 0.728 33.228 32.500 -0.000 0.000 0.956 187 K HN 0.159 nan 8.250 nan 0.000 0.477 188 Q N 0.676 120.407 119.800 -0.115 0.000 2.353 188 Q HA 0.043 4.388 4.340 0.008 0.000 0.240 188 Q C 1.058 176.906 176.000 -0.253 0.000 0.868 188 Q CA 0.698 56.371 55.803 -0.216 0.000 0.944 188 Q CB 0.461 28.992 28.738 -0.344 0.000 1.104 188 Q HN 0.526 nan 8.270 nan 0.000 0.531 189 H N -0.248 118.827 119.070 0.009 0.000 2.551 189 H HA 0.229 4.789 4.556 0.007 0.000 0.271 189 H C 0.397 175.727 175.328 0.003 0.000 0.984 189 H CA -0.007 56.045 56.048 0.007 0.000 1.164 189 H CB 0.784 30.549 29.762 0.006 0.000 1.437 189 H HN -0.023 nan 8.280 nan 0.000 0.550 190 S N 0.967 116.720 115.700 0.089 0.000 2.580 190 S HA 0.386 4.861 4.470 0.008 0.000 0.274 190 S C 0.219 174.842 174.600 0.038 0.000 1.329 190 S CA -0.368 57.863 58.200 0.053 0.000 1.036 190 S CB 0.854 64.069 63.200 0.024 0.000 0.919 190 S HN 0.349 nan 8.310 nan 0.000 0.515 191 R N 1.562 122.084 120.500 0.037 0.000 2.651 191 R HA 0.434 4.778 4.340 0.008 0.000 0.278 191 R C -1.372 174.955 176.300 0.044 0.000 1.010 191 R CA -0.657 55.472 56.100 0.047 0.000 0.896 191 R CB 2.326 32.651 30.300 0.043 0.000 1.211 191 R HN 0.563 nan 8.270 nan 0.000 0.456 192 T N 1.805 116.406 114.554 0.078 0.000 2.807 192 T HA 0.397 4.752 4.350 0.008 0.000 0.279 192 T C -0.637 174.116 174.700 0.089 0.000 0.993 192 T CA -0.569 61.559 62.100 0.047 0.000 0.970 192 T CB 1.736 70.580 68.868 -0.039 0.000 0.950 192 T HN 0.114 nan 8.240 nan 0.000 0.441 193 V N 4.205 124.152 119.914 0.054 0.000 2.417 193 V HA 0.681 4.806 4.120 0.008 0.000 0.291 193 V C 0.473 176.593 176.094 0.043 0.000 1.024 193 V CA -0.745 61.591 62.300 0.061 0.000 0.861 193 V CB 1.472 33.324 31.823 0.048 0.000 0.985 193 V HN 1.122 nan 8.190 nan 0.000 0.436 194 T N 1.151 115.734 114.554 0.048 0.000 2.916 194 T HA 0.913 5.267 4.350 0.008 0.000 0.292 194 T C -0.354 174.366 174.700 0.035 0.000 1.064 194 T CA -0.527 61.591 62.100 0.030 0.000 1.011 194 T CB 2.107 70.987 68.868 0.019 0.000 1.152 194 T HN 0.940 nan 8.240 nan 0.000 0.510 195 S N -0.467 115.252 115.700 0.033 0.000 2.588 195 S HA 0.834 5.309 4.470 0.008 0.000 0.269 195 S C -1.394 173.229 174.600 0.039 0.000 1.157 195 S CA -0.804 57.428 58.200 0.053 0.000 0.824 195 S CB 1.257 64.509 63.200 0.086 0.000 1.126 195 S HN 1.813 nan 8.310 nan 0.000 0.464 196 A N 1.951 124.797 122.820 0.044 0.000 2.408 196 A HA 0.761 5.086 4.320 0.008 0.000 0.295 196 A C -1.058 176.547 177.584 0.035 0.000 1.040 196 A CA -0.687 51.361 52.037 0.018 0.000 0.707 196 A CB 1.337 20.318 19.000 -0.032 0.000 1.235 196 A HN 0.735 nan 8.150 nan 0.000 0.418 197 M N 3.468 123.101 119.600 0.055 0.000 2.190 197 M HA 0.502 4.987 4.480 0.008 0.000 0.312 197 M C -1.120 175.221 176.300 0.068 0.000 0.990 197 M CA -0.077 55.279 55.300 0.094 0.000 0.927 197 M CB 0.829 33.534 32.600 0.175 0.000 1.571 197 M HN 0.606 nan 8.290 nan 0.000 0.427 198 L N 1.021 122.272 121.223 0.047 0.000 2.341 198 L HA 0.900 5.245 4.340 0.008 0.000 0.267 198 L C 1.126 178.062 176.870 0.110 0.000 1.009 198 L CA -0.533 54.334 54.840 0.045 0.000 0.819 198 L CB 1.893 43.945 42.059 -0.013 0.000 1.323 198 L HN 0.936 nan 8.230 nan 0.000 0.425 199 G N 0.989 109.843 108.800 0.090 0.000 2.611 199 G HA2 -0.341 3.624 3.960 0.008 0.000 0.301 199 G HA3 -0.341 3.624 3.960 0.008 0.000 0.301 199 G C 0.932 175.912 174.900 0.132 0.000 1.233 199 G CA 0.912 46.076 45.100 0.105 0.000 0.993 199 G HN 0.989 nan 8.290 nan 0.000 0.553 200 V N -2.304 117.701 119.914 0.152 0.000 2.720 200 V HA 0.097 4.222 4.120 0.008 0.000 0.256 200 V C 2.466 178.588 176.094 0.047 0.000 1.082 200 V CA 2.820 65.166 62.300 0.077 0.000 1.101 200 V CB -0.855 30.977 31.823 0.016 0.000 0.693 200 V HN 0.592 nan 8.190 nan 0.000 0.479 201 F N 0.582 120.540 119.950 0.013 0.000 2.502 201 F HA 0.132 4.663 4.527 0.007 0.000 0.298 201 F C 2.657 178.485 175.800 0.045 0.000 1.111 201 F CA 1.646 59.664 58.000 0.030 0.000 1.445 201 F CB -0.062 38.938 39.000 0.001 0.000 1.081 201 F HN 0.120 nan 8.300 nan 0.000 0.558 202 R N 0.081 120.694 120.500 0.188 0.000 2.142 202 R HA 0.002 4.347 4.340 0.008 0.000 0.204 202 R C 1.814 178.154 176.300 0.068 0.000 1.059 202 R CA 0.650 56.820 56.100 0.116 0.000 1.055 202 R CB 0.051 30.407 30.300 0.094 0.000 0.976 202 R HN -0.008 nan 8.270 nan 0.000 0.483 203 E N 0.699 120.933 120.200 0.055 0.000 2.230 203 E HA -0.039 4.315 4.350 0.008 0.000 0.192 203 E C -0.064 176.541 176.600 0.010 0.000 0.987 203 E CA 0.409 56.827 56.400 0.030 0.000 0.841 203 E CB -0.068 29.649 29.700 0.029 0.000 0.783 203 E HN 0.188 nan 8.360 nan 0.000 0.481 204 N N 1.424 120.119 118.700 -0.007 0.000 2.501 204 N HA -0.009 4.736 4.740 0.008 0.000 0.245 204 N C 0.695 176.180 175.510 -0.041 0.000 0.974 204 N CA -0.027 53.002 53.050 -0.035 0.000 0.941 204 N CB 1.631 40.078 38.487 -0.066 0.000 1.122 204 N HN -0.188 nan 8.380 nan 0.000 0.507 205 Q N 3.509 123.295 119.800 -0.022 0.000 2.096 205 Q HA -0.108 4.237 4.340 0.008 0.000 0.204 205 Q C 0.947 176.928 176.000 -0.032 0.000 0.982 205 Q CA 1.822 57.616 55.803 -0.016 0.000 0.850 205 Q CB 0.228 28.960 28.738 -0.010 0.000 0.901 205 Q HN 0.403 nan 8.270 nan 0.000 0.422 206 K N -0.383 119.990 120.400 -0.045 0.000 2.097 206 K HA -0.061 4.264 4.320 0.008 0.000 0.205 206 K C 2.238 178.788 176.600 -0.083 0.000 1.050 206 K CA 1.703 57.957 56.287 -0.054 0.000 0.938 206 K CB -0.952 31.518 32.500 -0.050 0.000 0.718 206 K HN 0.616 nan 8.250 nan 0.000 0.442 207 T N -0.899 113.572 114.554 -0.138 0.000 2.777 207 T HA -0.137 4.218 4.350 0.008 0.000 0.266 207 T C 2.131 176.676 174.700 -0.258 0.000 1.040 207 T CA 1.087 63.032 62.100 -0.260 0.000 1.141 207 T CB -0.102 68.508 68.868 -0.430 0.000 0.868 207 T HN 0.191 nan 8.240 nan 0.000 0.444 208 R N 1.264 121.675 120.500 -0.148 0.000 2.073 208 R HA -0.089 4.255 4.340 0.008 0.000 0.234 208 R C 2.519 178.879 176.300 0.101 0.000 1.134 208 R CA 1.800 57.933 56.100 0.055 0.000 0.952 208 R CB -0.278 30.082 30.300 0.100 0.000 0.850 208 R HN 0.576 nan 8.270 nan 0.000 0.433 209 E N -0.022 120.191 120.200 0.020 0.000 2.110 209 E HA -0.245 4.110 4.350 0.008 0.000 0.193 209 E C 1.884 178.474 176.600 -0.016 0.000 0.988 209 E CA 1.438 57.836 56.400 -0.004 0.000 0.804 209 E CB -0.024 29.660 29.700 -0.026 0.000 0.745 209 E HN 0.489 nan 8.360 nan 0.000 0.458 210 E N 0.359 120.554 120.200 -0.008 0.000 2.106 210 E HA -0.195 4.160 4.350 0.008 0.000 0.192 210 E C 1.827 178.499 176.600 0.120 0.000 0.984 210 E CA 0.739 57.127 56.400 -0.020 0.000 0.806 210 E CB -0.131 29.562 29.700 -0.011 0.000 0.750 210 E HN 0.314 nan 8.360 nan 0.000 0.458 211 F N 0.968 120.961 119.950 0.073 0.000 2.084 211 F HA -0.169 4.364 4.527 0.010 0.000 0.296 211 F C 1.911 177.800 175.800 0.147 0.000 1.111 211 F CA 1.038 59.168 58.000 0.217 0.000 1.224 211 F CB -0.010 39.202 39.000 0.353 0.000 0.991 211 F HN -0.012 nan 8.300 nan 0.000 0.471 212 L N -0.129 120.990 121.223 -0.173 0.000 2.046 212 L HA -0.235 4.109 4.340 0.008 0.000 0.208 212 L C 2.559 179.306 176.870 -0.204 0.000 1.077 212 L CA 1.367 56.019 54.840 -0.313 0.000 0.747 212 L CB -0.913 41.048 42.059 -0.164 0.000 0.896 212 L HN 0.146 nan 8.230 nan 0.000 0.432 213 S N -1.512 114.104 115.700 -0.140 0.000 2.382 213 S HA -0.184 4.291 4.470 0.008 0.000 0.228 213 S C 1.886 176.391 174.600 -0.159 0.000 1.027 213 S CA 0.862 58.966 58.200 -0.159 0.000 0.991 213 S CB -0.413 62.670 63.200 -0.194 0.000 0.823 213 S HN 0.442 nan 8.310 nan 0.000 0.469 214 H N 1.120 120.150 119.070 -0.067 0.000 2.456 214 H HA 0.058 4.618 4.556 0.006 0.000 0.296 214 H C 1.828 177.087 175.328 -0.115 0.000 1.079 214 H CA 0.905 56.925 56.048 -0.047 0.000 1.322 214 H CB -0.286 29.498 29.762 0.037 0.000 1.388 214 H HN 0.351 nan 8.280 nan 0.000 0.538 215 L N 0.180 121.337 121.223 -0.109 0.000 2.478 215 L HA -0.008 4.336 4.340 0.008 0.000 0.223 215 L C 1.297 178.053 176.870 -0.191 0.000 1.140 215 L CA 0.428 55.115 54.840 -0.256 0.000 0.842 215 L CB 0.031 41.824 42.059 -0.444 0.000 0.953 215 L HN 0.057 nan 8.230 nan 0.000 0.452 216 R N 0.000 120.425 120.500 -0.125 0.000 2.786 216 R HA 0.000 4.345 4.340 0.008 0.000 0.208 216 R CA 0.000 56.046 56.100 -0.090 0.000 0.921 216 R CB 0.000 30.250 30.300 -0.083 0.000 0.687 216 R HN 0.000 nan 8.270 nan 0.000 0.535