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 3oib_1_B DATA FIRST_RESID 23 DATA SEQUENCE SIWTTAEREA LRKTVRAFAE REVLPHAHEW ERAGEIPREL HRKAAELGLL DATA SEQUENCE GAGFPEDAGG SGGDGADPVV ICEEMHYAGS PGGVYASLFT CGIAVPHMIA DATA SEQUENCE SGDQRLIDTY VRPTLRGEKI GALAITEPGG GSDVGHLRTR ADLDGDHYVI DATA SEQUENCE NGAKTYITSG VRADYVVTAA RTGGPGAGGV SLIVVDKGTP GFEVTRKLDK DATA SEQUENCE MGWRSSDTAE LSYTDVRVPV ANLVGSENTG FAQIAAAFVA ERVGLATQAY DATA SEQUENCE AGAQRCLDLT VEWCRNRDTF GRPLISRQAV QNTLAGMARR IDVARVYTRH DATA SEQUENCE VVERQLAGET NLIAEVCFAK NTAVEAGEWV ANQAVQLFGG MGYMAESEVE DATA SEQUENCE RQYRDMRILG IGGGTTEILT SLAAKTLGFQ S 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 0.000 174.589 174.600 -0.018 0.000 1.055 23 S CA 0.000 58.254 58.200 0.090 0.000 1.107 23 S CB 0.000 63.234 63.200 0.056 0.000 0.593 24 I N 0.164 120.638 120.570 -0.160 0.000 2.530 24 I HA 0.031 4.202 4.170 0.002 0.000 0.257 24 I C 1.676 177.524 176.117 -0.447 0.000 1.179 24 I CA 1.377 62.453 61.300 -0.373 0.000 1.440 24 I CB -0.446 37.223 38.000 -0.552 0.000 1.087 24 I HN 0.466 nan 8.210 nan 0.000 0.440 25 W N 1.715 123.024 121.300 0.015 0.000 2.905 25 W HA 0.106 4.767 4.660 0.001 0.000 0.251 25 W C 1.812 178.351 176.519 0.034 0.000 1.305 25 W CA 0.861 58.221 57.345 0.026 0.000 1.465 25 W CB -0.087 29.393 29.460 0.034 0.000 1.122 25 W HN 0.279 nan 8.180 nan 0.000 0.659 26 T N -3.836 110.817 114.554 0.165 0.000 3.275 26 T HA 0.141 4.492 4.350 0.002 0.000 0.298 26 T C 0.582 175.321 174.700 0.065 0.000 0.988 26 T CA -0.020 62.155 62.100 0.126 0.000 0.936 26 T CB -0.896 68.049 68.868 0.128 0.000 1.159 26 T HN -0.102 nan 8.240 nan 0.000 0.519 27 T N -0.309 114.262 114.554 0.027 0.000 2.795 27 T HA 0.561 4.912 4.350 0.002 0.000 0.314 27 T C 1.901 176.613 174.700 0.020 0.000 1.069 27 T CA -0.046 62.059 62.100 0.007 0.000 1.071 27 T CB 0.797 69.649 68.868 -0.026 0.000 0.988 27 T HN 0.301 nan 8.240 nan 0.000 0.543 28 A N 1.001 123.830 122.820 0.015 0.000 1.917 28 A HA -0.167 4.154 4.320 0.002 0.000 0.219 28 A C 2.321 179.917 177.584 0.019 0.000 1.182 28 A CA 2.029 54.078 52.037 0.020 0.000 0.633 28 A CB -1.041 17.968 19.000 0.014 0.000 0.819 28 A HN 0.985 nan 8.150 nan 0.000 0.448 29 E N -1.167 119.038 120.200 0.008 0.000 2.072 29 E HA -0.179 4.172 4.350 0.002 0.000 0.191 29 E C 2.356 178.965 176.600 0.015 0.000 0.985 29 E CA 1.097 57.501 56.400 0.006 0.000 0.801 29 E CB -0.116 29.579 29.700 -0.009 0.000 0.750 29 E HN 0.409 nan 8.360 nan 0.000 0.452 30 R N 0.901 121.410 120.500 0.014 0.000 2.092 30 R HA -0.080 4.261 4.340 0.002 0.000 0.231 30 R C 2.115 178.453 176.300 0.065 0.000 1.119 30 R CA 0.996 57.118 56.100 0.037 0.000 0.970 30 R CB -0.073 30.253 30.300 0.044 0.000 0.864 30 R HN 0.109 nan 8.270 nan 0.000 0.440 31 E N -0.008 120.230 120.200 0.063 0.000 2.106 31 E HA -0.094 4.257 4.350 0.002 0.000 0.192 31 E C 1.929 178.568 176.600 0.065 0.000 0.984 31 E CA 1.301 57.745 56.400 0.073 0.000 0.806 31 E CB -0.258 29.482 29.700 0.067 0.000 0.750 31 E HN 0.342 nan 8.360 nan 0.000 0.458 32 A N 1.395 124.245 122.820 0.050 0.000 1.902 32 A HA -0.170 4.151 4.320 0.002 0.000 0.217 32 A C 2.242 179.857 177.584 0.052 0.000 1.181 32 A CA 1.254 53.319 52.037 0.047 0.000 0.623 32 A CB -0.591 18.430 19.000 0.035 0.000 0.818 32 A HN 0.236 nan 8.150 nan 0.000 0.443 33 L N 0.033 121.286 121.223 0.049 0.000 2.017 33 L HA -0.153 4.188 4.340 0.002 0.000 0.208 33 L C 2.458 179.370 176.870 0.069 0.000 1.073 33 L CA 2.022 56.893 54.840 0.051 0.000 0.745 33 L CB -0.728 41.356 42.059 0.042 0.000 0.894 33 L HN 0.373 nan 8.230 nan 0.000 0.432 34 R N -0.164 120.385 120.500 0.082 0.000 2.096 34 R HA -0.230 4.111 4.340 0.002 0.000 0.240 34 R C 2.397 178.760 176.300 0.105 0.000 1.139 34 R CA 2.271 58.431 56.100 0.101 0.000 0.952 34 R CB -0.771 29.602 30.300 0.122 0.000 0.854 34 R HN 0.491 nan 8.270 nan 0.000 0.436 35 K N 0.486 120.942 120.400 0.093 0.000 2.057 35 K HA -0.131 4.190 4.320 0.002 0.000 0.207 35 K C 2.108 178.768 176.600 0.099 0.000 1.049 35 K CA 2.119 58.461 56.287 0.091 0.000 0.931 35 K CB -1.434 31.111 32.500 0.074 0.000 0.714 35 K HN 0.287 nan 8.250 nan 0.000 0.440 36 T N 0.650 115.259 114.554 0.091 0.000 2.708 36 T HA -0.118 4.233 4.350 0.002 0.000 0.266 36 T C 2.136 176.925 174.700 0.147 0.000 1.037 36 T CA 1.601 63.760 62.100 0.100 0.000 1.146 36 T CB -0.276 68.631 68.868 0.065 0.000 0.865 36 T HN 0.229 nan 8.240 nan 0.000 0.435 37 V N 1.166 121.164 119.914 0.141 0.000 2.358 37 V HA -0.114 4.007 4.120 0.002 0.000 0.246 37 V C 2.594 178.835 176.094 0.245 0.000 1.047 37 V CA 1.537 63.958 62.300 0.201 0.000 1.035 37 V CB -0.615 31.294 31.823 0.143 0.000 0.658 37 V HN 0.330 nan 8.190 nan 0.000 0.452 38 R N 0.266 120.871 120.500 0.174 0.000 2.094 38 R HA -0.230 4.111 4.340 0.002 0.000 0.239 38 R C 2.355 178.741 176.300 0.143 0.000 1.137 38 R CA 1.955 58.145 56.100 0.150 0.000 0.943 38 R CB -0.543 29.835 30.300 0.129 0.000 0.850 38 R HN 0.499 nan 8.270 nan 0.000 0.433 39 A N 0.266 123.174 122.820 0.146 0.000 1.902 39 A HA -0.212 4.109 4.320 0.002 0.000 0.217 39 A C 2.002 179.681 177.584 0.159 0.000 1.181 39 A CA 1.453 53.568 52.037 0.130 0.000 0.623 39 A CB -0.813 18.259 19.000 0.121 0.000 0.818 39 A HN 0.550 nan 8.150 nan 0.000 0.443 40 F N 1.074 121.065 119.950 0.068 0.000 2.102 40 F HA -0.087 4.441 4.527 0.001 0.000 0.298 40 F C 2.502 178.352 175.800 0.084 0.000 1.105 40 F CA 1.334 59.381 58.000 0.078 0.000 1.239 40 F CB -0.573 38.481 39.000 0.089 0.000 0.991 40 F HN 0.249 nan 8.300 nan 0.000 0.474 41 A N 0.178 123.023 122.820 0.042 0.000 1.877 41 A HA -0.217 4.104 4.320 0.002 0.000 0.216 41 A C 2.137 179.659 177.584 -0.103 0.000 1.186 41 A CA 1.969 53.967 52.037 -0.066 0.000 0.620 41 A CB -1.011 18.037 19.000 0.081 0.000 0.822 41 A HN 0.579 nan 8.150 nan 0.000 0.443 42 E N -1.031 119.148 120.200 -0.034 0.000 2.077 42 E HA -0.199 4.152 4.350 0.002 0.000 0.193 42 E C 2.356 178.909 176.600 -0.079 0.000 0.989 42 E CA 1.251 57.626 56.400 -0.043 0.000 0.800 42 E CB -0.150 29.550 29.700 0.001 0.000 0.746 42 E HN 0.602 nan 8.360 nan 0.000 0.452 43 R N 0.524 120.981 120.500 -0.071 0.000 2.062 43 R HA -0.104 4.237 4.340 0.002 0.000 0.229 43 R C 1.703 177.936 176.300 -0.112 0.000 1.128 43 R CA 1.237 57.298 56.100 -0.066 0.000 0.960 43 R CB 0.275 30.570 30.300 -0.007 0.000 0.855 43 R HN 0.038 nan 8.270 nan 0.000 0.432 44 E N -0.621 119.450 120.200 -0.215 0.000 2.340 44 E HA 0.019 4.370 4.350 0.002 0.000 0.198 44 E C 1.815 178.346 176.600 -0.114 0.000 0.961 44 E CA 0.450 56.740 56.400 -0.183 0.000 0.905 44 E CB 0.747 30.203 29.700 -0.406 0.000 0.884 44 E HN 0.178 nan 8.360 nan 0.000 0.491 45 V N 1.098 120.877 119.914 -0.226 0.000 2.599 45 V HA -0.005 4.116 4.120 0.002 0.000 0.237 45 V C 2.384 178.307 176.094 -0.285 0.000 1.081 45 V CA 0.446 62.659 62.300 -0.145 0.000 1.107 45 V CB -0.336 31.453 31.823 -0.057 0.000 0.808 45 V HN 0.096 nan 8.190 nan 0.000 0.486 46 L N 0.547 121.643 121.223 -0.212 0.000 2.042 46 L HA -0.136 4.205 4.340 0.002 0.000 0.210 46 L C -0.104 176.587 176.870 -0.298 0.000 1.076 46 L CA 1.828 56.547 54.840 -0.201 0.000 0.749 46 L CB -1.937 40.046 42.059 -0.127 0.000 0.893 46 L HN 0.384 nan 8.230 nan 0.000 0.432 47 P HA -0.113 nan 4.420 nan 0.000 0.226 47 P C 0.990 177.856 177.300 -0.724 0.000 1.153 47 P CA 1.326 64.113 63.100 -0.522 0.000 0.777 47 P CB 0.040 31.374 31.700 -0.609 0.000 0.794 48 H N -2.560 116.163 119.070 -0.580 0.000 2.893 48 H HA 0.406 4.963 4.556 0.002 0.000 0.270 48 H C 1.707 176.368 175.328 -1.112 0.000 1.095 48 H CA 0.224 55.737 56.048 -0.891 0.000 1.186 48 H CB 0.045 29.078 29.762 -1.216 0.000 1.562 48 H HN 0.001 nan 8.280 nan 0.000 0.536 49 A N 1.163 123.596 122.820 -0.645 0.000 1.892 49 A HA -0.261 4.060 4.320 0.002 0.000 0.218 49 A C 2.187 179.684 177.584 -0.146 0.000 1.188 49 A CA 1.946 53.781 52.037 -0.338 0.000 0.631 49 A CB -0.898 18.013 19.000 -0.149 0.000 0.822 49 A HN 0.535 nan 8.150 nan 0.000 0.447 50 H N -0.107 118.854 119.070 -0.182 0.000 2.319 50 H HA -0.152 4.405 4.556 0.002 0.000 0.299 50 H C 1.964 177.260 175.328 -0.054 0.000 1.092 50 H CA 2.072 58.066 56.048 -0.090 0.000 1.302 50 H CB -0.038 29.673 29.762 -0.085 0.000 1.373 50 H HN 0.664 nan 8.280 nan 0.000 0.497 51 E N -0.264 119.835 120.200 -0.169 0.000 2.058 51 E HA -0.203 4.148 4.350 0.002 0.000 0.194 51 E C 2.256 178.868 176.600 0.020 0.000 0.997 51 E CA 1.249 57.576 56.400 -0.121 0.000 0.801 51 E CB -0.161 29.522 29.700 -0.028 0.000 0.746 51 E HN 0.564 nan 8.360 nan 0.000 0.450 52 W N 1.474 122.746 121.300 -0.046 0.000 2.381 52 W HA -0.065 4.596 4.660 0.002 0.000 0.301 52 W C 2.026 178.507 176.519 -0.063 0.000 1.205 52 W CA 0.434 57.752 57.345 -0.045 0.000 1.285 52 W CB -0.845 28.602 29.460 -0.020 0.000 1.133 52 W HN 0.102 nan 8.180 nan 0.000 0.521 53 E N 0.189 120.465 120.200 0.127 0.000 2.058 53 E HA -0.225 4.126 4.350 0.002 0.000 0.194 53 E C 2.133 178.724 176.600 -0.015 0.000 0.997 53 E CA 1.474 57.904 56.400 0.050 0.000 0.801 53 E CB -0.470 29.239 29.700 0.016 0.000 0.746 53 E HN 0.312 nan 8.360 nan 0.000 0.450 54 R N 0.603 121.026 120.500 -0.128 0.000 2.075 54 R HA -0.046 4.295 4.340 0.002 0.000 0.232 54 R C 2.226 178.504 176.300 -0.037 0.000 1.126 54 R CA 1.298 57.324 56.100 -0.124 0.000 0.963 54 R CB -0.193 29.949 30.300 -0.263 0.000 0.858 54 R HN 0.105 nan 8.270 nan 0.000 0.435 55 A N -0.202 122.618 122.820 0.001 0.000 2.019 55 A HA 0.069 4.390 4.320 0.002 0.000 0.219 55 A C 1.672 179.270 177.584 0.024 0.000 1.164 55 A CA 1.288 53.342 52.037 0.028 0.000 0.644 55 A CB -0.677 18.366 19.000 0.071 0.000 0.805 55 A HN 0.657 nan 8.150 nan 0.000 0.449 56 G N -0.929 107.893 108.800 0.037 0.000 2.143 56 G HA2 -0.224 3.737 3.960 0.002 0.000 0.249 56 G HA3 -0.224 3.737 3.960 0.002 0.000 0.249 56 G C -0.129 174.780 174.900 0.015 0.000 0.981 56 G CA 0.829 45.949 45.100 0.033 0.000 0.665 56 G HN 1.374 nan 8.290 nan 0.000 0.528 57 E N -1.049 119.153 120.200 0.002 0.000 2.409 57 E HA 0.621 4.972 4.350 0.002 0.000 0.280 57 E C -0.219 176.266 176.600 -0.192 0.000 1.079 57 E CA -1.004 55.354 56.400 -0.071 0.000 0.840 57 E CB 1.254 30.902 29.700 -0.087 0.000 1.309 57 E HN 0.882 nan 8.360 nan 0.000 0.447 58 I N -2.223 118.141 120.570 -0.343 0.000 2.607 58 I HA 0.649 4.820 4.170 0.002 0.000 0.305 58 I C -2.640 173.126 176.117 -0.586 0.000 0.995 58 I CA -2.700 58.131 61.300 -0.782 0.000 1.148 58 I CB 1.582 39.135 38.000 -0.745 0.000 1.323 58 I HN 0.286 nan 8.210 nan 0.000 0.461 59 P HA 0.359 nan 4.420 nan 0.000 0.278 59 P C -0.151 177.025 177.300 -0.206 0.000 1.238 59 P CA -0.461 62.426 63.100 -0.354 0.000 0.794 59 P CB 0.837 32.369 31.700 -0.281 0.000 0.955 60 R N 1.088 121.499 120.500 -0.148 0.000 2.120 60 R HA -0.193 4.148 4.340 0.002 0.000 0.234 60 R C 1.813 178.097 176.300 -0.026 0.000 1.123 60 R CA 1.400 57.424 56.100 -0.126 0.000 0.975 60 R CB -0.370 29.836 30.300 -0.156 0.000 0.866 60 R HN 0.548 nan 8.270 nan 0.000 0.446 61 E N 1.261 121.438 120.200 -0.039 0.000 2.209 61 E HA -0.196 4.155 4.350 0.002 0.000 0.196 61 E C 1.670 178.290 176.600 0.035 0.000 0.993 61 E CA 0.775 57.175 56.400 -0.000 0.000 0.819 61 E CB -0.166 29.530 29.700 -0.006 0.000 0.745 61 E HN 0.157 nan 8.360 nan 0.000 0.477 62 L N 0.375 121.598 121.223 0.001 0.000 2.131 62 L HA -0.164 4.177 4.340 0.002 0.000 0.210 62 L C 1.998 178.866 176.870 -0.004 0.000 1.092 62 L CA 1.823 56.672 54.840 0.016 0.000 0.759 62 L CB -0.437 41.539 42.059 -0.139 0.000 0.903 62 L HN 0.341 nan 8.230 nan 0.000 0.435 63 H N -1.143 117.859 119.070 -0.113 0.000 2.357 63 H HA -0.103 4.454 4.556 0.002 0.000 0.301 63 H C 2.170 177.437 175.328 -0.102 0.000 1.082 63 H CA 1.289 57.246 56.048 -0.151 0.000 1.342 63 H CB 0.033 29.698 29.762 -0.161 0.000 1.389 63 H HN 0.266 nan 8.280 nan 0.000 0.511 64 R N 2.173 122.715 120.500 0.070 0.000 2.081 64 R HA -0.126 4.215 4.340 0.002 0.000 0.235 64 R C 1.837 178.153 176.300 0.027 0.000 1.131 64 R CA 1.414 57.533 56.100 0.031 0.000 0.960 64 R CB -0.103 30.214 30.300 0.028 0.000 0.856 64 R HN 0.305 nan 8.270 nan 0.000 0.436 65 K N -0.083 120.358 120.400 0.069 0.000 2.057 65 K HA -0.036 4.285 4.320 0.002 0.000 0.206 65 K C 2.180 178.796 176.600 0.027 0.000 1.050 65 K CA 1.381 57.744 56.287 0.126 0.000 0.935 65 K CB -0.177 32.489 32.500 0.276 0.000 0.715 65 K HN 0.225 nan 8.250 nan 0.000 0.439 66 A N 1.509 124.270 122.820 -0.098 0.000 1.902 66 A HA -0.123 4.198 4.320 0.002 0.000 0.217 66 A C 2.361 179.783 177.584 -0.269 0.000 1.181 66 A CA 1.864 53.630 52.037 -0.452 0.000 0.623 66 A CB -0.686 17.990 19.000 -0.539 0.000 0.818 66 A HN 0.335 nan 8.150 nan 0.000 0.443 67 A N 0.850 123.580 122.820 -0.151 0.000 1.930 67 A HA -0.167 4.154 4.320 0.002 0.000 0.217 67 A C 1.938 179.491 177.584 -0.052 0.000 1.175 67 A CA 1.595 53.581 52.037 -0.084 0.000 0.627 67 A CB -0.645 18.328 19.000 -0.045 0.000 0.815 67 A HN 0.781 nan 8.150 nan 0.000 0.443 68 E N 0.038 120.216 120.200 -0.037 0.000 2.338 68 E HA -0.091 4.260 4.350 0.002 0.000 0.197 68 E C 1.200 177.787 176.600 -0.021 0.000 1.007 68 E CA 0.919 57.311 56.400 -0.014 0.000 0.849 68 E CB -0.347 29.358 29.700 0.009 0.000 0.774 68 E HN 0.607 nan 8.360 nan 0.000 0.506 69 L N 0.405 121.593 121.223 -0.058 0.000 2.628 69 L HA 0.288 4.629 4.340 0.002 0.000 0.229 69 L C 1.243 178.083 176.870 -0.050 0.000 1.137 69 L CA 0.237 55.042 54.840 -0.059 0.000 0.909 69 L CB 0.226 42.216 42.059 -0.115 0.000 1.137 69 L HN 0.381 nan 8.230 nan 0.000 0.470 70 G N 0.250 109.027 108.800 -0.038 0.000 2.153 70 G HA2 -0.304 3.657 3.960 0.002 0.000 0.252 70 G HA3 -0.304 3.657 3.960 0.002 0.000 0.252 70 G C 0.860 175.766 174.900 0.011 0.000 0.994 70 G CA 0.577 45.673 45.100 -0.005 0.000 0.698 70 G HN 0.359 nan 8.290 nan 0.000 0.521 71 L N -0.683 120.522 121.223 -0.030 0.000 2.131 71 L HA 0.128 4.469 4.340 0.002 0.000 0.206 71 L C 2.975 179.965 176.870 0.200 0.000 1.087 71 L CA 1.153 56.028 54.840 0.058 0.000 0.767 71 L CB -0.455 41.589 42.059 -0.025 0.000 0.917 71 L HN 0.313 nan 8.230 nan 0.000 0.441 72 L N -0.250 121.002 121.223 0.050 0.000 2.109 72 L HA -0.052 4.289 4.340 0.002 0.000 0.207 72 L C 2.333 179.351 176.870 0.247 0.000 1.086 72 L CA 1.222 56.106 54.840 0.075 0.000 0.760 72 L CB -0.904 41.096 42.059 -0.098 0.000 0.910 72 L HN 0.302 nan 8.230 nan 0.000 0.437 73 G N -0.184 108.734 108.800 0.196 0.000 3.088 73 G HA2 0.260 4.221 3.960 0.002 0.000 0.212 73 G HA3 0.260 4.221 3.960 0.002 0.000 0.212 73 G C 0.679 175.755 174.900 0.293 0.000 1.173 73 G CA 0.233 45.510 45.100 0.295 0.000 0.779 73 G HN 0.321 nan 8.290 nan 0.000 0.540 74 A N -0.296 122.636 122.820 0.187 0.000 2.520 74 A HA 0.501 4.822 4.320 0.002 0.000 0.245 74 A C 1.714 179.243 177.584 -0.091 0.000 1.072 74 A CA 0.844 52.917 52.037 0.060 0.000 0.761 74 A CB -0.170 18.859 19.000 0.049 0.000 1.004 74 A HN 1.554 nan 8.150 nan 0.000 0.499 75 G N 0.792 109.515 108.800 -0.127 0.000 2.179 75 G HA2 -0.234 3.727 3.960 0.002 0.000 0.260 75 G HA3 -0.234 3.727 3.960 0.002 0.000 0.260 75 G C -0.074 174.615 174.900 -0.352 0.000 0.977 75 G CA 0.544 45.484 45.100 -0.266 0.000 0.641 75 G HN 0.702 nan 8.290 nan 0.000 0.533 76 F N 1.682 121.643 119.950 0.019 0.000 2.458 76 F HA 0.608 5.136 4.527 0.002 0.000 0.330 76 F C -1.801 174.004 175.800 0.008 0.000 1.082 76 F CA -2.726 55.282 58.000 0.014 0.000 0.995 76 F CB 1.582 40.596 39.000 0.024 0.000 1.170 76 F HN -0.201 nan 8.300 nan 0.000 0.478 77 P HA 0.092 nan 4.420 nan 0.000 0.269 77 P C 0.084 177.438 177.300 0.090 0.000 1.209 77 P CA 0.056 63.220 63.100 0.106 0.000 0.776 77 P CB 0.792 32.541 31.700 0.081 0.000 0.876 78 E N 0.997 121.231 120.200 0.056 0.000 2.130 78 E HA -0.212 4.139 4.350 0.002 0.000 0.196 78 E C 1.212 177.830 176.600 0.030 0.000 0.998 78 E CA 1.598 58.022 56.400 0.041 0.000 0.806 78 E CB -0.474 29.242 29.700 0.026 0.000 0.738 78 E HN 0.483 nan 8.360 nan 0.000 0.459 79 D N -0.500 119.917 120.400 0.027 0.000 2.263 79 D HA -0.084 4.557 4.640 0.002 0.000 0.208 79 D C 1.148 177.454 176.300 0.010 0.000 0.971 79 D CA 1.206 55.215 54.000 0.015 0.000 0.867 79 D CB -0.041 40.768 40.800 0.014 0.000 0.929 79 D HN 0.227 nan 8.370 nan 0.000 0.492 80 A N -0.834 121.998 122.820 0.020 0.000 2.387 80 A HA 0.509 4.830 4.320 0.002 0.000 0.234 80 A C 1.658 179.235 177.584 -0.012 0.000 1.253 80 A CA 0.732 52.770 52.037 0.000 0.000 0.894 80 A CB 0.151 19.154 19.000 0.006 0.000 0.963 80 A HN 0.184 nan 8.150 nan 0.000 0.508 81 G N -1.583 107.220 108.800 0.006 0.000 2.175 81 G HA2 -0.066 3.895 3.960 0.002 0.000 0.244 81 G HA3 -0.066 3.895 3.960 0.002 0.000 0.244 81 G C 0.816 175.734 174.900 0.031 0.000 0.982 81 G CA 0.265 45.368 45.100 0.005 0.000 0.641 81 G HN 1.325 nan 8.290 nan 0.000 0.527 82 G N -0.190 108.653 108.800 0.072 0.000 2.588 82 G HA2 0.553 4.514 3.960 0.002 0.000 0.278 82 G HA3 0.553 4.514 3.960 0.002 0.000 0.278 82 G C 1.132 176.091 174.900 0.098 0.000 1.307 82 G CA 0.964 46.148 45.100 0.140 0.000 1.016 82 G HN 1.345 nan 8.290 nan 0.000 0.503 83 S N -1.576 114.188 115.700 0.106 0.000 2.554 83 S HA 0.487 4.958 4.470 0.002 0.000 0.226 83 S C 1.230 175.856 174.600 0.043 0.000 0.980 83 S CA 0.684 58.920 58.200 0.060 0.000 0.939 83 S CB -0.265 62.966 63.200 0.052 0.000 0.832 83 S HN 2.315 nan 8.310 nan 0.000 0.486 84 G N 0.894 109.725 108.800 0.051 0.000 2.584 84 G HA2 0.304 4.265 3.960 0.002 0.000 0.229 84 G HA3 0.304 4.265 3.960 0.002 0.000 0.229 84 G C 0.512 175.406 174.900 -0.009 0.000 1.320 84 G CA -0.289 44.824 45.100 0.021 0.000 0.891 84 G HN 1.945 nan 8.290 nan 0.000 0.573 85 G N -0.783 108.001 108.800 -0.026 0.000 2.525 85 G HA2 0.427 4.388 3.960 0.002 0.000 0.248 85 G HA3 0.427 4.388 3.960 0.002 0.000 0.248 85 G C -0.166 174.689 174.900 -0.074 0.000 1.238 85 G CA 1.241 46.311 45.100 -0.051 0.000 0.926 85 G HN 2.910 nan 8.290 nan 0.000 0.574 86 D N -2.741 117.599 120.400 -0.100 0.000 2.812 86 D HA 0.571 5.212 4.640 0.002 0.000 0.318 86 D C 1.392 177.613 176.300 -0.132 0.000 1.234 86 D CA 0.702 54.633 54.000 -0.116 0.000 0.989 86 D CB 0.464 41.194 40.800 -0.115 0.000 1.442 86 D HN 1.358 nan 8.370 nan 0.000 0.537 87 G N -0.685 108.041 108.800 -0.123 0.000 2.479 87 G HA2 -0.047 3.914 3.960 0.002 0.000 0.220 87 G HA3 -0.047 3.914 3.960 0.002 0.000 0.220 87 G C 1.290 176.164 174.900 -0.044 0.000 1.115 87 G CA 1.093 46.136 45.100 -0.095 0.000 0.757 87 G HN 0.680 nan 8.290 nan 0.000 0.560 88 A N 0.766 123.522 122.820 -0.107 0.000 2.015 88 A HA 0.007 4.328 4.320 0.002 0.000 0.219 88 A C 2.040 179.624 177.584 0.000 0.000 1.163 88 A CA 1.705 53.666 52.037 -0.127 0.000 0.646 88 A CB -0.179 18.408 19.000 -0.688 0.000 0.806 88 A HN 0.297 nan 8.150 nan 0.000 0.448 89 D N 0.010 120.378 120.400 -0.053 0.000 2.097 89 D HA -0.094 4.547 4.640 0.002 0.000 0.197 89 D C -0.560 175.744 176.300 0.007 0.000 0.984 89 D CA 1.546 55.535 54.000 -0.018 0.000 0.826 89 D CB -1.415 39.359 40.800 -0.042 0.000 0.973 89 D HN 0.315 nan 8.370 nan 0.000 0.460 90 P HA -0.062 nan 4.420 nan 0.000 0.220 90 P C 1.836 179.127 177.300 -0.015 0.000 1.148 90 P CA 0.512 63.601 63.100 -0.020 0.000 0.803 90 P CB 0.094 31.770 31.700 -0.040 0.000 0.782 91 V N -0.444 119.501 119.914 0.052 0.000 2.358 91 V HA -0.173 3.948 4.120 0.002 0.000 0.246 91 V C 2.509 178.628 176.094 0.042 0.000 1.047 91 V CA 1.578 63.917 62.300 0.065 0.000 1.035 91 V CB -1.116 30.850 31.823 0.239 0.000 0.658 91 V HN -0.037 nan 8.190 nan 0.000 0.452 92 V N -0.072 119.929 119.914 0.144 0.000 2.343 92 V HA -0.260 3.861 4.120 0.002 0.000 0.247 92 V C 2.160 178.245 176.094 -0.015 0.000 1.051 92 V CA 2.212 64.577 62.300 0.108 0.000 1.036 92 V CB -0.442 31.480 31.823 0.165 0.000 0.654 92 V HN 0.450 nan 8.190 nan 0.000 0.451 93 I N -0.822 119.731 120.570 -0.029 0.000 2.252 93 I HA -0.270 3.901 4.170 0.002 0.000 0.245 93 I C 2.666 178.703 176.117 -0.133 0.000 1.102 93 I CA 1.529 62.795 61.300 -0.056 0.000 1.385 93 I CB -0.510 37.454 38.000 -0.060 0.000 1.064 93 I HN 0.433 nan 8.210 nan 0.000 0.414 94 C N 1.328 120.494 119.300 -0.223 0.000 2.436 94 C HA -0.171 4.290 4.460 0.002 0.000 0.277 94 C C 2.706 177.493 174.990 -0.337 0.000 1.241 94 C CA 1.345 60.102 59.018 -0.434 0.000 1.721 94 C CB -0.956 26.409 27.740 -0.624 0.000 2.043 94 C HN 0.474 nan 8.230 nan 0.000 0.472 95 E N 0.022 119.982 120.200 -0.400 0.000 2.048 95 E HA -0.241 4.110 4.350 0.002 0.000 0.202 95 E C 2.198 178.316 176.600 -0.804 0.000 1.021 95 E CA 1.708 57.693 56.400 -0.692 0.000 0.825 95 E CB -0.268 29.056 29.700 -0.627 0.000 0.756 95 E HN 0.631 nan 8.360 nan 0.000 0.454 96 E N 0.083 120.033 120.200 -0.417 0.000 2.106 96 E HA -0.145 4.206 4.350 0.002 0.000 0.192 96 E C 2.081 178.664 176.600 -0.027 0.000 0.984 96 E CA 0.738 57.043 56.400 -0.159 0.000 0.806 96 E CB -0.140 29.568 29.700 0.013 0.000 0.750 96 E HN 0.285 nan 8.360 nan 0.000 0.458 97 M N 0.093 119.676 119.600 -0.028 0.000 2.082 97 M HA -0.179 4.302 4.480 0.002 0.000 0.258 97 M C 2.034 178.278 176.300 -0.093 0.000 1.069 97 M CA 1.688 56.990 55.300 0.005 0.000 1.102 97 M CB -1.161 31.462 32.600 0.039 0.000 1.336 97 M HN 0.215 nan 8.290 nan 0.000 0.404 98 H N -1.590 117.426 119.070 -0.090 0.000 2.403 98 H HA -0.075 4.482 4.556 0.001 0.000 0.298 98 H C 1.767 177.175 175.328 0.132 0.000 1.059 98 H CA 1.311 57.348 56.048 -0.018 0.000 1.363 98 H CB -0.269 29.426 29.762 -0.111 0.000 1.410 98 H HN 0.266 nan 8.280 nan 0.000 0.528 99 Y N 0.657 121.030 120.300 0.123 0.000 2.207 99 Y HA -0.128 4.423 4.550 0.002 0.000 0.287 99 Y C 2.528 178.474 175.900 0.076 0.000 1.156 99 Y CA 0.805 58.962 58.100 0.094 0.000 1.182 99 Y CB -1.000 37.513 38.460 0.087 0.000 0.979 99 Y HN 0.262 nan 8.280 nan 0.000 0.521 100 A N -0.931 122.023 122.820 0.223 0.000 2.206 100 A HA 0.359 4.680 4.320 0.002 0.000 0.211 100 A C 2.064 179.701 177.584 0.088 0.000 1.158 100 A CA 1.096 53.215 52.037 0.137 0.000 0.761 100 A CB -0.852 18.216 19.000 0.113 0.000 0.801 100 A HN 0.623 nan 8.150 nan 0.000 0.473 101 G N -1.116 107.737 108.800 0.089 0.000 2.148 101 G HA2 -0.174 3.787 3.960 0.002 0.000 0.203 101 G HA3 -0.174 3.787 3.960 0.002 0.000 0.203 101 G C 0.381 175.291 174.900 0.017 0.000 0.993 101 G CA 0.456 45.590 45.100 0.056 0.000 0.661 101 G HN 1.139 nan 8.290 nan 0.000 0.518 102 S N 1.351 117.040 115.700 -0.019 0.000 2.549 102 S HA 0.500 4.971 4.470 0.002 0.000 0.286 102 S C -1.589 172.977 174.600 -0.056 0.000 1.314 102 S CA -0.428 57.743 58.200 -0.048 0.000 1.062 102 S CB 0.661 63.812 63.200 -0.082 0.000 0.865 102 S HN 0.192 nan 8.310 nan 0.000 0.498 103 P HA 0.128 nan 4.420 nan 0.000 0.266 103 P C 1.005 178.312 177.300 0.012 0.000 1.195 103 P CA 0.019 63.147 63.100 0.047 0.000 0.768 103 P CB 0.228 31.974 31.700 0.076 0.000 0.838 104 G N 2.664 111.538 108.800 0.123 0.000 2.450 104 G HA2 -0.227 3.734 3.960 0.002 0.000 0.220 104 G HA3 -0.227 3.734 3.960 0.002 0.000 0.220 104 G C 1.648 176.294 174.900 -0.425 0.000 1.130 104 G CA 0.899 46.096 45.100 0.162 0.000 0.760 104 G HN 0.632 nan 8.290 nan 0.000 0.557 105 G N 0.158 108.709 108.800 -0.415 0.000 2.421 105 G HA2 -0.042 3.919 3.960 0.002 0.000 0.217 105 G HA3 -0.042 3.919 3.960 0.002 0.000 0.217 105 G C 1.720 176.442 174.900 -0.296 0.000 1.143 105 G CA 0.975 45.749 45.100 -0.544 0.000 0.784 105 G HN 0.314 nan 8.290 nan 0.000 0.541 106 V N -0.029 119.824 119.914 -0.102 0.000 2.261 106 V HA -0.214 3.907 4.120 0.002 0.000 0.246 106 V C 2.246 178.312 176.094 -0.047 0.000 1.047 106 V CA 1.851 64.138 62.300 -0.020 0.000 1.015 106 V CB -0.737 31.161 31.823 0.126 0.000 0.642 106 V HN 0.476 nan 8.190 nan 0.000 0.446 107 Y N 1.357 121.596 120.300 -0.102 0.000 2.128 107 Y HA -0.297 4.254 4.550 0.002 0.000 0.284 107 Y C 2.402 178.299 175.900 -0.005 0.000 1.154 107 Y CA 1.918 60.034 58.100 0.026 0.000 1.149 107 Y CB -0.606 37.832 38.460 -0.036 0.000 0.976 107 Y HN 0.157 nan 8.280 nan 0.000 0.505 108 A N -1.157 121.519 122.820 -0.241 0.000 1.908 108 A HA -0.194 4.127 4.320 0.002 0.000 0.218 108 A C 2.430 179.857 177.584 -0.261 0.000 1.181 108 A CA 2.205 53.999 52.037 -0.404 0.000 0.627 108 A CB -1.116 17.118 19.000 -1.277 0.000 0.818 108 A HN 0.473 nan 8.150 nan 0.000 0.445 109 S N -1.305 114.246 115.700 -0.249 0.000 2.478 109 S HA 0.062 4.533 4.470 0.002 0.000 0.222 109 S C 1.684 176.195 174.600 -0.148 0.000 1.008 109 S CA 0.694 58.810 58.200 -0.141 0.000 0.928 109 S CB -0.109 63.026 63.200 -0.108 0.000 0.781 109 S HN 0.457 nan 8.310 nan 0.000 0.518 110 L N 0.395 121.434 121.223 -0.306 0.000 2.095 110 L HA 0.284 4.625 4.340 0.002 0.000 0.204 110 L C 0.603 177.035 176.870 -0.730 0.000 1.080 110 L CA 1.824 56.260 54.840 -0.672 0.000 0.759 110 L CB -0.409 41.268 42.059 -0.637 0.000 0.914 110 L HN 0.236 nan 8.230 nan 0.000 0.439 111 F N -0.723 118.940 119.950 -0.477 0.000 2.730 111 F HA 0.184 4.712 4.527 0.002 0.000 0.295 111 F C 1.757 177.442 175.800 -0.192 0.000 1.143 111 F CA 0.006 57.770 58.000 -0.393 0.000 1.367 111 F CB -0.722 37.835 39.000 -0.737 0.000 0.970 111 F HN -0.102 nan 8.300 nan 0.000 0.514 112 T N -1.193 113.352 114.554 -0.015 0.000 2.897 112 T HA -0.260 4.091 4.350 0.002 0.000 0.271 112 T C 2.251 176.996 174.700 0.075 0.000 1.084 112 T CA 1.465 63.590 62.100 0.042 0.000 1.123 112 T CB -0.788 68.089 68.868 0.015 0.000 0.865 112 T HN 0.710 nan 8.240 nan 0.000 0.496 113 C N 1.714 121.055 119.300 0.067 0.000 2.403 113 C HA 0.051 4.512 4.460 0.002 0.000 0.282 113 C C 2.932 178.012 174.990 0.149 0.000 1.297 113 C CA -0.069 58.992 59.018 0.071 0.000 1.785 113 C CB -1.747 26.014 27.740 0.035 0.000 1.963 113 C HN 0.515 nan 8.230 nan 0.000 0.507 114 G N 1.966 110.921 108.800 0.259 0.000 2.475 114 G HA2 -0.157 3.804 3.960 0.002 0.000 0.220 114 G HA3 -0.157 3.804 3.960 0.002 0.000 0.220 114 G C 1.483 176.536 174.900 0.255 0.000 1.125 114 G CA 1.378 46.686 45.100 0.346 0.000 0.755 114 G HN 0.908 nan 8.290 nan 0.000 0.565 115 I N -3.216 117.475 120.570 0.201 0.000 4.070 115 I HA 0.570 4.741 4.170 0.002 0.000 0.328 115 I C 2.287 178.531 176.117 0.211 0.000 1.298 115 I CA 0.669 62.089 61.300 0.200 0.000 1.173 115 I CB 0.460 38.596 38.000 0.226 0.000 1.051 115 I HN 0.042 nan 8.210 nan 0.000 0.409 116 A N 1.734 124.646 122.820 0.153 0.000 1.984 116 A HA 0.122 4.443 4.320 0.002 0.000 0.214 116 A C 2.230 179.925 177.584 0.185 0.000 1.173 116 A CA 1.371 53.497 52.037 0.148 0.000 0.673 116 A CB -0.406 18.623 19.000 0.049 0.000 0.830 116 A HN 0.426 nan 8.150 nan 0.000 0.453 117 V N -3.626 116.337 119.914 0.081 0.000 3.431 117 V HA 0.132 4.253 4.120 0.002 0.000 0.253 117 V C -0.733 175.336 176.094 -0.043 0.000 1.184 117 V CA 0.601 62.898 62.300 -0.005 0.000 1.104 117 V CB -0.600 31.097 31.823 -0.211 0.000 0.799 117 V HN 0.287 nan 8.190 nan 0.000 0.462 118 P HA -0.137 nan 4.420 nan 0.000 0.218 118 P C 1.100 178.309 177.300 -0.152 0.000 1.149 118 P CA 2.039 65.086 63.100 -0.089 0.000 0.817 118 P CB -0.179 31.453 31.700 -0.114 0.000 0.785 119 H N -0.921 118.155 119.070 0.010 0.000 2.357 119 H HA 0.042 4.599 4.556 0.002 0.000 0.301 119 H C 2.336 177.654 175.328 -0.017 0.000 1.082 119 H CA 1.280 57.317 56.048 -0.017 0.000 1.342 119 H CB -1.068 28.668 29.762 -0.044 0.000 1.389 119 H HN 0.036 nan 8.280 nan 0.000 0.511 120 M N -0.036 119.631 119.600 0.112 0.000 2.117 120 M HA -0.116 4.365 4.480 0.002 0.000 0.262 120 M C 2.073 178.387 176.300 0.024 0.000 1.065 120 M CA 1.480 56.809 55.300 0.047 0.000 1.114 120 M CB -0.227 32.389 32.600 0.025 0.000 1.361 120 M HN 0.222 nan 8.290 nan 0.000 0.408 121 I N 0.210 120.786 120.570 0.009 0.000 2.142 121 I HA -0.268 3.903 4.170 0.002 0.000 0.240 121 I C 2.672 178.803 176.117 0.023 0.000 1.078 121 I CA 1.379 62.686 61.300 0.011 0.000 1.343 121 I CB -0.612 37.402 38.000 0.022 0.000 1.046 121 I HN 0.255 nan 8.210 nan 0.000 0.405 122 A N 0.633 123.467 122.820 0.023 0.000 2.024 122 A HA -0.222 4.099 4.320 0.002 0.000 0.220 122 A C 2.439 180.035 177.584 0.020 0.000 1.164 122 A CA 2.023 54.072 52.037 0.019 0.000 0.643 122 A CB -0.777 18.228 19.000 0.009 0.000 0.806 122 A HN 0.567 nan 8.150 nan 0.000 0.451 123 S N -1.408 114.306 115.700 0.024 0.000 2.447 123 S HA 0.228 4.699 4.470 0.002 0.000 0.233 123 S C 1.692 176.299 174.600 0.013 0.000 1.006 123 S CA 1.368 59.579 58.200 0.018 0.000 0.957 123 S CB -0.732 62.479 63.200 0.019 0.000 0.773 123 S HN 1.970 nan 8.310 nan 0.000 0.507 124 G N 1.186 109.994 108.800 0.013 0.000 2.168 124 G HA2 -0.276 3.685 3.960 0.002 0.000 0.263 124 G HA3 -0.276 3.685 3.960 0.002 0.000 0.263 124 G C -0.166 174.738 174.900 0.006 0.000 0.977 124 G CA 0.323 45.428 45.100 0.009 0.000 0.659 124 G HN 0.681 nan 8.290 nan 0.000 0.533 125 D N 0.339 120.744 120.400 0.008 0.000 2.344 125 D HA 0.333 4.974 4.640 0.002 0.000 0.253 125 D C 1.504 177.805 176.300 0.002 0.000 1.255 125 D CA -0.203 53.800 54.000 0.006 0.000 0.894 125 D CB 0.896 41.703 40.800 0.011 0.000 1.067 125 D HN 0.263 nan 8.370 nan 0.000 0.492 126 Q N 4.173 123.970 119.800 -0.005 0.000 2.135 126 Q HA -0.172 4.169 4.340 0.002 0.000 0.204 126 Q C 1.956 177.942 176.000 -0.023 0.000 0.981 126 Q CA 1.449 57.244 55.803 -0.013 0.000 0.856 126 Q CB 0.007 28.736 28.738 -0.015 0.000 0.902 126 Q HN 0.527 nan 8.270 nan 0.000 0.425 127 R N -0.612 119.875 120.500 -0.021 0.000 2.073 127 R HA -0.095 4.246 4.340 0.002 0.000 0.234 127 R C 2.128 178.405 176.300 -0.038 0.000 1.134 127 R CA 1.373 57.450 56.100 -0.038 0.000 0.952 127 R CB -0.291 29.992 30.300 -0.028 0.000 0.850 127 R HN 0.347 nan 8.270 nan 0.000 0.433 128 L N 0.351 121.585 121.223 0.018 0.000 2.083 128 L HA -0.182 4.159 4.340 0.002 0.000 0.209 128 L C 2.446 179.343 176.870 0.045 0.000 1.083 128 L CA 1.165 56.063 54.840 0.098 0.000 0.752 128 L CB -0.335 41.777 42.059 0.089 0.000 0.899 128 L HN 0.267 nan 8.230 nan 0.000 0.433 129 I N -0.170 120.400 120.570 0.000 0.000 2.202 129 I HA -0.275 3.896 4.170 0.002 0.000 0.242 129 I C 2.084 178.171 176.117 -0.050 0.000 1.091 129 I CA 1.236 62.523 61.300 -0.020 0.000 1.368 129 I CB -0.281 37.709 38.000 -0.017 0.000 1.058 129 I HN 0.231 nan 8.210 nan 0.000 0.410 130 D N 0.207 120.567 120.400 -0.066 0.000 2.117 130 D HA -0.134 4.507 4.640 0.002 0.000 0.198 130 D C 2.231 178.438 176.300 -0.156 0.000 0.982 130 D CA 1.558 55.504 54.000 -0.091 0.000 0.828 130 D CB -0.385 40.365 40.800 -0.082 0.000 0.967 130 D HN 0.238 nan 8.370 nan 0.000 0.464 131 T N -0.665 113.740 114.554 -0.247 0.000 2.896 131 T HA -0.054 4.297 4.350 0.002 0.000 0.263 131 T C 1.231 175.564 174.700 -0.612 0.000 1.050 131 T CA 0.938 62.746 62.100 -0.488 0.000 1.140 131 T CB 0.031 68.459 68.868 -0.734 0.000 0.877 131 T HN 0.158 nan 8.240 nan 0.000 0.457 132 Y N -0.536 119.629 120.300 -0.225 0.000 2.678 132 Y HA 0.319 4.870 4.550 0.002 0.000 0.274 132 Y C 2.323 178.096 175.900 -0.212 0.000 1.114 132 Y CA -0.504 57.364 58.100 -0.387 0.000 1.274 132 Y CB -0.440 37.607 38.460 -0.688 0.000 1.438 132 Y HN -0.128 nan 8.280 nan 0.000 0.493 133 V N 1.061 120.980 119.914 0.007 0.000 2.237 133 V HA -0.278 3.843 4.120 0.002 0.000 0.245 133 V C 2.436 178.505 176.094 -0.042 0.000 1.046 133 V CA 2.414 64.699 62.300 -0.025 0.000 1.007 133 V CB -0.625 31.158 31.823 -0.066 0.000 0.638 133 V HN 0.285 nan 8.190 nan 0.000 0.445 134 R N 0.701 121.173 120.500 -0.046 0.000 2.080 134 R HA -0.162 4.179 4.340 0.002 0.000 0.236 134 R C -0.132 176.152 176.300 -0.026 0.000 1.137 134 R CA 2.229 58.304 56.100 -0.040 0.000 0.943 134 R CB -1.413 28.863 30.300 -0.040 0.000 0.846 134 R HN 0.429 nan 8.270 nan 0.000 0.431 135 P HA -0.034 nan 4.420 nan 0.000 0.222 135 P C 0.706 178.021 177.300 0.025 0.000 1.147 135 P CA 1.357 64.452 63.100 -0.009 0.000 0.790 135 P CB 0.031 31.717 31.700 -0.023 0.000 0.780 136 T N -0.253 114.336 114.554 0.059 0.000 2.770 136 T HA -0.032 4.319 4.350 0.002 0.000 0.263 136 T C 1.659 176.371 174.700 0.020 0.000 1.039 136 T CA 0.993 63.142 62.100 0.082 0.000 1.142 136 T CB -0.808 68.161 68.868 0.168 0.000 0.868 136 T HN 0.089 nan 8.240 nan 0.000 0.435 137 L N 0.206 121.418 121.223 -0.017 0.000 2.362 137 L HA 0.058 4.399 4.340 0.002 0.000 0.219 137 L C 2.373 179.240 176.870 -0.005 0.000 1.134 137 L CA 0.813 55.639 54.840 -0.023 0.000 0.807 137 L CB -0.272 41.758 42.059 -0.049 0.000 0.927 137 L HN 0.017 nan 8.230 nan 0.000 0.447 138 R N 0.084 120.581 120.500 -0.005 0.000 2.317 138 R HA 0.157 4.498 4.340 0.002 0.000 0.208 138 R C 1.299 177.596 176.300 -0.004 0.000 0.914 138 R CA 0.489 56.585 56.100 -0.006 0.000 1.060 138 R CB -0.172 30.124 30.300 -0.008 0.000 1.015 138 R HN 0.313 nan 8.270 nan 0.000 0.498 139 G N 0.144 108.947 108.800 0.005 0.000 2.159 139 G HA2 -0.376 3.584 3.960 0.002 0.000 0.256 139 G HA3 -0.376 3.584 3.960 0.002 0.000 0.256 139 G C 0.821 175.722 174.900 0.002 0.000 0.977 139 G CA 0.615 45.729 45.100 0.025 0.000 0.652 139 G HN 0.489 nan 8.290 nan 0.000 0.531 140 E N -0.132 120.063 120.200 -0.008 0.000 2.122 140 E HA 0.096 4.447 4.350 0.002 0.000 0.190 140 E C 1.141 177.723 176.600 -0.029 0.000 0.977 140 E CA 0.661 57.050 56.400 -0.019 0.000 0.820 140 E CB 0.059 29.750 29.700 -0.014 0.000 0.770 140 E HN 0.511 nan 8.360 nan 0.000 0.462 141 K N 0.367 120.765 120.400 -0.003 0.000 2.267 141 K HA 0.499 4.820 4.320 0.002 0.000 0.246 141 K C -0.867 175.711 176.600 -0.036 0.000 0.954 141 K CA -0.706 55.599 56.287 0.030 0.000 0.824 141 K CB 2.238 34.845 32.500 0.179 0.000 1.167 141 K HN -0.012 nan 8.250 nan 0.000 0.431 142 I N 1.268 121.770 120.570 -0.113 0.000 2.418 142 I HA 0.311 4.482 4.170 0.002 0.000 0.287 142 I C 0.194 176.088 176.117 -0.372 0.000 1.008 142 I CA -0.612 60.542 61.300 -0.244 0.000 1.104 142 I CB 1.987 39.758 38.000 -0.382 0.000 1.264 142 I HN 0.635 nan 8.210 nan 0.000 0.438 143 G N 4.150 112.670 108.800 -0.466 0.000 2.417 143 G HA2 0.823 4.784 3.960 0.002 0.000 0.334 143 G HA3 0.823 4.784 3.960 0.002 0.000 0.334 143 G C -1.088 173.546 174.900 -0.443 0.000 1.150 143 G CA -0.446 44.058 45.100 -0.994 0.000 0.923 143 G HN 0.740 nan 8.290 nan 0.000 0.485 144 A N 0.244 122.827 122.820 -0.395 0.000 2.479 144 A HA 0.783 5.104 4.320 0.002 0.000 0.296 144 A C -1.569 175.992 177.584 -0.039 0.000 1.121 144 A CA -0.639 51.322 52.037 -0.125 0.000 0.743 144 A CB 2.069 21.026 19.000 -0.072 0.000 1.323 144 A HN 1.174 nan 8.150 nan 0.000 0.415 145 L N 0.966 122.214 121.223 0.041 0.000 2.333 145 L HA 0.810 5.151 4.340 0.002 0.000 0.280 145 L C -0.146 176.772 176.870 0.080 0.000 1.004 145 L CA -0.170 54.707 54.840 0.061 0.000 0.820 145 L CB 1.543 43.668 42.059 0.111 0.000 1.247 145 L HN 1.022 nan 8.230 nan 0.000 0.416 146 A N 6.031 128.887 122.820 0.060 0.000 2.409 146 A HA 0.635 4.956 4.320 0.002 0.000 0.300 146 A C 0.067 177.677 177.584 0.043 0.000 1.273 146 A CA -0.341 51.749 52.037 0.089 0.000 0.774 146 A CB 0.141 19.234 19.000 0.156 0.000 1.144 146 A HN 0.837 nan 8.150 nan 0.000 0.472 147 I N 0.529 121.140 120.570 0.067 0.000 3.366 147 I HA 0.049 4.220 4.170 0.002 0.000 0.267 147 I C 0.800 176.963 176.117 0.077 0.000 1.149 147 I CA 0.353 61.686 61.300 0.055 0.000 1.436 147 I CB -0.102 37.953 38.000 0.092 0.000 1.379 147 I HN 0.425 nan 8.210 nan 0.000 0.460 148 T N 3.145 117.767 114.554 0.114 0.000 2.940 148 T HA 0.123 4.474 4.350 0.002 0.000 0.309 148 T C -0.177 174.558 174.700 0.058 0.000 1.056 148 T CA 0.351 62.521 62.100 0.117 0.000 1.137 148 T CB 0.336 69.312 68.868 0.181 0.000 0.976 148 T HN 0.181 nan 8.240 nan 0.000 0.547 149 E N 2.991 123.216 120.200 0.041 0.000 2.312 149 E HA 0.249 4.600 4.350 0.002 0.000 0.267 149 E C -1.828 174.753 176.600 -0.032 0.000 0.894 149 E CA -2.368 54.034 56.400 0.003 0.000 0.773 149 E CB 1.687 31.401 29.700 0.024 0.000 1.241 149 E HN 0.204 nan 8.360 nan 0.000 0.432 150 P HA -0.222 nan 4.420 nan 0.000 0.218 150 P C 1.145 178.448 177.300 0.004 0.000 1.154 150 P CA 1.628 64.690 63.100 -0.065 0.000 0.872 150 P CB 0.077 31.752 31.700 -0.041 0.000 0.790 151 G N -2.044 106.768 108.800 0.021 0.000 2.744 151 G HA2 0.323 4.284 3.960 0.002 0.000 0.211 151 G HA3 0.323 4.284 3.960 0.002 0.000 0.211 151 G C 0.491 175.427 174.900 0.059 0.000 1.143 151 G CA 0.575 45.698 45.100 0.039 0.000 0.788 151 G HN 0.589 nan 8.290 nan 0.000 0.534 152 G N -2.319 106.525 108.800 0.073 0.000 2.318 152 G HA2 0.461 4.422 3.960 0.002 0.000 0.306 152 G HA3 0.461 4.422 3.960 0.002 0.000 0.306 152 G C 0.236 175.206 174.900 0.116 0.000 1.696 152 G CA 0.260 45.418 45.100 0.097 0.000 0.905 152 G HN 0.559 nan 8.290 nan 0.000 0.700 153 G N -0.044 108.837 108.800 0.136 0.000 2.747 153 G HA2 0.266 4.227 3.960 0.002 0.000 0.202 153 G HA3 0.266 4.227 3.960 0.002 0.000 0.202 153 G C 1.548 176.523 174.900 0.125 0.000 1.090 153 G CA 1.480 46.668 45.100 0.147 0.000 0.779 153 G HN 0.754 nan 8.290 nan 0.000 0.535 154 S N 0.631 116.393 115.700 0.103 0.000 2.377 154 S HA -0.014 4.457 4.470 0.002 0.000 0.223 154 S C 1.069 175.750 174.600 0.136 0.000 1.030 154 S CA 0.491 58.746 58.200 0.091 0.000 0.970 154 S CB -0.002 63.236 63.200 0.064 0.000 0.830 154 S HN 0.285 nan 8.310 nan 0.000 0.473 155 D N 2.086 122.574 120.400 0.146 0.000 2.845 155 D HA 0.188 4.829 4.640 0.002 0.000 0.235 155 D C 0.967 177.387 176.300 0.200 0.000 1.158 155 D CA -0.127 53.988 54.000 0.192 0.000 0.990 155 D CB -0.145 40.768 40.800 0.188 0.000 1.094 155 D HN -0.030 nan 8.370 nan 0.000 0.486 156 V N 1.517 121.567 119.914 0.226 0.000 2.407 156 V HA -0.161 3.960 4.120 0.002 0.000 0.248 156 V C 2.529 178.738 176.094 0.191 0.000 1.055 156 V CA 2.016 64.457 62.300 0.235 0.000 1.049 156 V CB -0.542 31.463 31.823 0.304 0.000 0.662 156 V HN 0.573 nan 8.190 nan 0.000 0.455 157 G N -0.715 108.158 108.800 0.122 0.000 2.448 157 G HA2 -0.220 3.741 3.960 0.002 0.000 0.219 157 G HA3 -0.220 3.741 3.960 0.002 0.000 0.219 157 G C 0.865 175.474 174.900 -0.486 0.000 1.127 157 G CA 0.715 45.626 45.100 -0.316 0.000 0.766 157 G HN 0.703 nan 8.290 nan 0.000 0.552 158 H N -0.320 118.756 119.070 0.011 0.000 2.490 158 H HA 0.380 4.937 4.556 0.002 0.000 0.285 158 H C 0.137 175.472 175.328 0.011 0.000 1.127 158 H CA -1.089 54.958 56.048 -0.003 0.000 0.993 158 H CB -0.137 29.623 29.762 -0.003 0.000 1.653 158 H HN 0.283 nan 8.280 nan 0.000 0.557 159 L N -2.354 118.909 121.223 0.066 0.000 2.483 159 L HA 0.441 4.782 4.340 0.002 0.000 0.275 159 L C 1.240 178.122 176.870 0.019 0.000 1.220 159 L CA 0.112 54.979 54.840 0.044 0.000 0.833 159 L CB 0.338 42.411 42.059 0.024 0.000 1.102 159 L HN 0.236 nan 8.230 nan 0.000 0.490 160 R N 0.764 121.270 120.500 0.009 0.000 2.446 160 R HA 0.260 4.601 4.340 0.002 0.000 0.254 160 R C 0.901 177.185 176.300 -0.026 0.000 0.918 160 R CA 0.484 56.584 56.100 0.000 0.000 1.069 160 R CB -1.262 29.047 30.300 0.014 0.000 1.194 160 R HN 0.803 nan 8.270 nan 0.000 0.534 161 T N 1.949 116.470 114.554 -0.055 0.000 2.867 161 T HA 0.474 4.825 4.350 0.002 0.000 0.297 161 T C 0.392 175.020 174.700 -0.119 0.000 0.989 161 T CA 0.614 62.648 62.100 -0.110 0.000 1.159 161 T CB 0.702 69.446 68.868 -0.207 0.000 0.928 161 T HN 0.753 nan 8.240 nan 0.000 0.538 162 R N 1.272 121.710 120.500 -0.103 0.000 2.711 162 R HA 0.839 5.180 4.340 0.002 0.000 0.284 162 R C -0.442 175.803 176.300 -0.091 0.000 0.968 162 R CA -0.743 55.310 56.100 -0.079 0.000 0.924 162 R CB 1.074 31.353 30.300 -0.034 0.000 1.162 162 R HN 0.923 nan 8.270 nan 0.000 0.465 163 A N 2.655 125.428 122.820 -0.078 0.000 2.323 163 A HA 0.568 4.889 4.320 0.002 0.000 0.305 163 A C -1.298 176.347 177.584 0.102 0.000 1.275 163 A CA -0.625 51.390 52.037 -0.036 0.000 0.804 163 A CB 0.576 19.449 19.000 -0.212 0.000 1.152 163 A HN 0.769 nan 8.150 nan 0.000 0.487 164 D N 2.055 122.533 120.400 0.130 0.000 2.193 164 D HA 0.357 4.998 4.640 0.002 0.000 0.244 164 D C -0.303 176.081 176.300 0.139 0.000 1.064 164 D CA -0.151 53.921 54.000 0.120 0.000 0.845 164 D CB 2.206 43.041 40.800 0.059 0.000 1.148 164 D HN 0.445 nan 8.370 nan 0.000 0.464 165 L N 1.940 123.211 121.223 0.081 0.000 2.397 165 L HA 0.224 4.565 4.340 0.002 0.000 0.271 165 L C -0.228 176.605 176.870 -0.060 0.000 1.148 165 L CA 0.405 55.196 54.840 -0.082 0.000 0.825 165 L CB 0.684 42.671 42.059 -0.121 0.000 1.117 165 L HN 0.273 nan 8.230 nan 0.000 0.456 166 D N 3.509 123.856 120.400 -0.088 0.000 2.586 166 D HA 0.467 5.108 4.640 0.002 0.000 0.254 166 D C 0.495 176.781 176.300 -0.023 0.000 1.248 166 D CA 0.742 54.722 54.000 -0.032 0.000 0.843 166 D CB 0.273 41.072 40.800 -0.000 0.000 1.332 166 D HN 0.860 nan 8.370 nan 0.000 0.523 167 G N 3.416 112.189 108.800 -0.045 0.000 2.815 167 G HA2 -0.408 3.553 3.960 0.002 0.000 0.326 167 G HA3 -0.408 3.553 3.960 0.002 0.000 0.326 167 G C 0.814 175.667 174.900 -0.079 0.000 1.191 167 G CA 0.846 45.922 45.100 -0.039 0.000 0.965 167 G HN 0.568 nan 8.290 nan 0.000 0.564 168 D N 1.178 121.565 120.400 -0.021 0.000 2.349 168 D HA 0.343 4.984 4.640 0.002 0.000 0.214 168 D C 0.759 176.824 176.300 -0.391 0.000 1.063 168 D CA 0.725 54.637 54.000 -0.146 0.000 0.847 168 D CB -0.016 40.736 40.800 -0.081 0.000 0.933 168 D HN 0.702 nan 8.370 nan 0.000 0.513 169 H N -1.617 117.349 119.070 -0.174 0.000 2.895 169 H HA 0.426 4.983 4.556 0.002 0.000 0.373 169 H C -1.215 173.962 175.328 -0.251 0.000 1.174 169 H CA -0.791 55.167 56.048 -0.150 0.000 1.144 169 H CB 1.013 30.746 29.762 -0.049 0.000 1.793 169 H HN -0.185 nan 8.280 nan 0.000 0.551 170 Y N 0.263 120.620 120.300 0.094 0.000 2.320 170 Y HA 0.439 4.990 4.550 0.002 0.000 0.324 170 Y C -0.084 175.845 175.900 0.047 0.000 1.190 170 Y CA -0.609 57.515 58.100 0.039 0.000 1.215 170 Y CB 1.159 39.614 38.460 -0.008 0.000 1.221 170 Y HN 0.248 nan 8.280 nan 0.000 0.486 171 V N 5.248 125.275 119.914 0.188 0.000 2.378 171 V HA 0.367 4.487 4.120 0.002 0.000 0.288 171 V C -0.279 175.862 176.094 0.078 0.000 1.016 171 V CA -0.812 61.551 62.300 0.106 0.000 0.840 171 V CB 0.887 32.750 31.823 0.066 0.000 0.994 171 V HN 0.553 nan 8.190 nan 0.000 0.431 172 I N 5.097 125.699 120.570 0.054 0.000 2.377 172 I HA 0.506 4.677 4.170 0.002 0.000 0.293 172 I C -0.281 175.852 176.117 0.028 0.000 0.987 172 I CA -0.380 60.911 61.300 -0.015 0.000 1.185 172 I CB 1.490 39.427 38.000 -0.104 0.000 1.341 172 I HN 0.536 nan 8.210 nan 0.000 0.455 173 N N 4.652 123.346 118.700 -0.009 0.000 2.352 173 N HA 0.735 5.476 4.740 0.002 0.000 0.291 173 N C -0.245 175.267 175.510 0.003 0.000 1.040 173 N CA -0.210 52.864 53.050 0.039 0.000 0.864 173 N CB 2.726 41.234 38.487 0.035 0.000 1.440 173 N HN 0.960 nan 8.380 nan 0.000 0.483 174 G N 0.391 109.240 108.800 0.081 0.000 2.398 174 G HA2 0.512 4.473 3.960 0.002 0.000 0.251 174 G HA3 0.512 4.473 3.960 0.002 0.000 0.251 174 G C -2.066 172.953 174.900 0.199 0.000 1.277 174 G CA -0.032 45.108 45.100 0.068 0.000 0.927 174 G HN 0.713 nan 8.290 nan 0.000 0.477 175 A N -0.712 122.202 122.820 0.156 0.000 2.572 175 A HA 0.874 5.195 4.320 0.002 0.000 0.295 175 A C -1.161 176.522 177.584 0.164 0.000 1.072 175 A CA -0.528 51.633 52.037 0.206 0.000 0.691 175 A CB 2.127 21.188 19.000 0.102 0.000 1.291 175 A HN 0.678 nan 8.150 nan 0.000 0.404 176 K N 0.174 120.691 120.400 0.195 0.000 2.477 176 K HA 0.858 5.179 4.320 0.002 0.000 0.255 176 K C -0.923 175.688 176.600 0.019 0.000 0.952 176 K CA -0.443 55.918 56.287 0.123 0.000 0.826 176 K CB 2.133 34.769 32.500 0.227 0.000 1.331 176 K HN 0.810 nan 8.250 nan 0.000 0.437 177 T N -0.471 114.037 114.554 -0.077 0.000 2.787 177 T HA 0.421 4.772 4.350 0.002 0.000 0.297 177 T C -1.351 173.229 174.700 -0.200 0.000 1.221 177 T CA -0.265 61.692 62.100 -0.239 0.000 1.006 177 T CB 0.191 68.758 68.868 -0.503 0.000 1.328 177 T HN 0.535 nan 8.240 nan 0.000 0.509 178 Y N -0.069 120.273 120.300 0.069 0.000 3.389 178 Y HA -0.114 4.437 4.550 0.002 0.000 0.213 178 Y C 0.113 176.071 175.900 0.097 0.000 1.272 178 Y CA -0.492 57.653 58.100 0.075 0.000 1.444 178 Y CB -2.263 36.233 38.460 0.061 0.000 1.445 178 Y HN 0.370 nan 8.280 nan 0.000 0.583 179 I N 0.905 121.577 120.570 0.170 0.000 2.291 179 I HA 0.118 4.289 4.170 0.002 0.000 0.292 179 I C 0.939 177.135 176.117 0.133 0.000 1.064 179 I CA -0.587 60.800 61.300 0.144 0.000 1.269 179 I CB 0.478 38.541 38.000 0.105 0.000 1.418 179 I HN 0.089 nan 8.210 nan 0.000 0.485 180 T N 4.984 119.636 114.554 0.163 0.000 2.902 180 T HA 0.043 4.394 4.350 0.002 0.000 0.301 180 T C 1.131 175.868 174.700 0.061 0.000 1.012 180 T CA 0.276 62.462 62.100 0.144 0.000 1.151 180 T CB 0.270 69.254 68.868 0.194 0.000 0.946 180 T HN 0.730 nan 8.240 nan 0.000 0.542 181 S N 1.591 117.305 115.700 0.024 0.000 3.380 181 S HA -0.197 4.274 4.470 0.002 0.000 0.300 181 S C 1.804 176.373 174.600 -0.052 0.000 1.255 181 S CA 0.727 58.908 58.200 -0.030 0.000 0.963 181 S CB -1.409 61.761 63.200 -0.050 0.000 1.106 181 S HN 1.053 nan 8.310 nan 0.000 0.629 182 G N 0.081 108.869 108.800 -0.020 0.000 2.448 182 G HA2 0.028 3.989 3.960 0.002 0.000 0.218 182 G HA3 0.028 3.989 3.960 0.002 0.000 0.218 182 G C 1.155 176.004 174.900 -0.085 0.000 1.135 182 G CA 1.027 46.106 45.100 -0.034 0.000 0.784 182 G HN 0.572 nan 8.290 nan 0.000 0.543 183 V N 0.451 120.318 119.914 -0.079 0.000 2.407 183 V HA -0.045 4.076 4.120 0.002 0.000 0.245 183 V C 2.728 178.750 176.094 -0.121 0.000 1.041 183 V CA 1.521 63.759 62.300 -0.103 0.000 1.040 183 V CB -0.373 31.405 31.823 -0.076 0.000 0.671 183 V HN 0.278 nan 8.190 nan 0.000 0.455 184 R N 0.556 120.985 120.500 -0.118 0.000 2.240 184 R HA 0.284 4.625 4.340 0.002 0.000 0.203 184 R C 1.123 177.331 176.300 -0.152 0.000 1.011 184 R CA 0.519 56.535 56.100 -0.139 0.000 1.007 184 R CB -0.177 30.027 30.300 -0.161 0.000 0.911 184 R HN 0.445 nan 8.270 nan 0.000 0.468 185 A N 1.826 124.555 122.820 -0.151 0.000 2.520 185 A HA -0.044 4.277 4.320 0.002 0.000 0.245 185 A C 0.380 177.896 177.584 -0.115 0.000 1.072 185 A CA -0.051 51.880 52.037 -0.176 0.000 0.761 185 A CB 0.254 19.140 19.000 -0.189 0.000 1.004 185 A HN 0.156 nan 8.150 nan 0.000 0.499 186 D N 0.088 120.436 120.400 -0.087 0.000 2.224 186 D HA 0.021 4.662 4.640 0.002 0.000 0.205 186 D C 0.029 176.465 176.300 0.227 0.000 0.965 186 D CA 1.927 55.972 54.000 0.076 0.000 0.852 186 D CB -0.008 40.887 40.800 0.159 0.000 0.947 186 D HN 0.755 nan 8.370 nan 0.000 0.494 187 Y N -2.222 118.128 120.300 0.085 0.000 2.571 187 Y HA 0.556 5.107 4.550 0.002 0.000 0.341 187 Y C -1.439 174.496 175.900 0.057 0.000 1.076 187 Y CA -1.371 56.777 58.100 0.081 0.000 1.029 187 Y CB 1.227 39.687 38.460 -0.001 0.000 1.308 187 Y HN -0.368 nan 8.280 nan 0.000 0.461 188 V N 3.268 123.284 119.914 0.170 0.000 2.443 188 V HA 0.349 4.470 4.120 0.002 0.000 0.293 188 V C -0.613 175.526 176.094 0.074 0.000 1.021 188 V CA -0.988 61.374 62.300 0.103 0.000 0.848 188 V CB 1.491 33.480 31.823 0.277 0.000 0.998 188 V HN 0.762 nan 8.190 nan 0.000 0.424 189 V N 4.472 124.415 119.914 0.048 0.000 2.421 189 V HA 0.220 4.341 4.120 0.002 0.000 0.271 189 V C 0.643 176.696 176.094 -0.067 0.000 1.031 189 V CA 0.389 62.672 62.300 -0.027 0.000 1.032 189 V CB 0.685 32.492 31.823 -0.026 0.000 1.009 189 V HN 0.941 nan 8.190 nan 0.000 0.477 190 T N 4.926 119.410 114.554 -0.117 0.000 2.779 190 T HA 0.596 4.947 4.350 0.002 0.000 0.280 190 T C 0.255 174.832 174.700 -0.206 0.000 0.987 190 T CA -0.258 61.755 62.100 -0.145 0.000 0.966 190 T CB 1.500 70.241 68.868 -0.212 0.000 0.933 190 T HN 0.832 nan 8.240 nan 0.000 0.442 191 A N 2.882 125.597 122.820 -0.175 0.000 2.347 191 A HA 0.718 5.039 4.320 0.002 0.000 0.287 191 A C 0.295 177.764 177.584 -0.191 0.000 1.199 191 A CA -0.547 51.389 52.037 -0.168 0.000 0.851 191 A CB -0.237 18.698 19.000 -0.108 0.000 1.118 191 A HN 1.051 nan 8.150 nan 0.000 0.525 192 A N 2.947 125.642 122.820 -0.209 0.000 2.449 192 A HA 0.695 5.016 4.320 0.002 0.000 0.302 192 A C 0.016 177.503 177.584 -0.162 0.000 1.048 192 A CA -0.811 51.098 52.037 -0.214 0.000 0.708 192 A CB 0.824 19.652 19.000 -0.287 0.000 1.274 192 A HN 0.914 nan 8.150 nan 0.000 0.410 193 R N 1.516 121.944 120.500 -0.121 0.000 2.345 193 R HA 0.232 4.573 4.340 0.002 0.000 0.331 193 R C 0.892 177.145 176.300 -0.078 0.000 1.067 193 R CA 0.916 56.964 56.100 -0.086 0.000 0.962 193 R CB 0.115 30.380 30.300 -0.058 0.000 0.987 193 R HN 0.842 nan 8.270 nan 0.000 0.451 194 T N 0.194 114.702 114.554 -0.076 0.000 3.037 194 T HA 0.216 4.567 4.350 0.002 0.000 0.252 194 T C 1.003 175.702 174.700 -0.002 0.000 1.073 194 T CA 0.302 62.382 62.100 -0.032 0.000 1.091 194 T CB 0.642 69.486 68.868 -0.040 0.000 0.935 194 T HN 0.532 nan 8.240 nan 0.000 0.488 195 G N 0.662 109.450 108.800 -0.021 0.000 3.247 195 G HA2 0.633 4.594 3.960 0.002 0.000 0.163 195 G HA3 0.633 4.594 3.960 0.002 0.000 0.163 195 G C 0.287 175.176 174.900 -0.020 0.000 1.206 195 G CA -0.327 44.764 45.100 -0.014 0.000 0.918 195 G HN 0.486 nan 8.290 nan 0.000 0.625 196 G N -0.359 108.426 108.800 -0.025 0.000 2.621 196 G HA2 0.522 4.483 3.960 0.002 0.000 0.271 196 G HA3 0.522 4.483 3.960 0.002 0.000 0.271 196 G C -2.363 172.518 174.900 -0.031 0.000 1.236 196 G CA -0.674 44.413 45.100 -0.023 0.000 0.958 196 G HN 0.419 nan 8.290 nan 0.000 0.512 197 P HA 0.349 nan 4.420 nan 0.000 0.271 197 P C 0.779 178.046 177.300 -0.055 0.000 1.238 197 P CA 1.247 64.344 63.100 -0.005 0.000 0.794 197 P CB 0.233 31.953 31.700 0.033 0.000 0.959 198 G N -0.313 108.432 108.800 -0.091 0.000 2.796 198 G HA2 -0.055 3.906 3.960 0.002 0.000 0.226 198 G HA3 -0.055 3.906 3.960 0.002 0.000 0.226 198 G C 0.967 175.637 174.900 -0.383 0.000 1.381 198 G CA -0.035 44.872 45.100 -0.321 0.000 0.867 198 G HN 0.566 nan 8.290 nan 0.000 0.552 199 A N -0.731 121.753 122.820 -0.561 0.000 1.972 199 A HA 0.281 4.602 4.320 0.002 0.000 0.219 199 A C 2.820 180.167 177.584 -0.394 0.000 1.169 199 A CA 2.498 54.089 52.037 -0.742 0.000 0.635 199 A CB -0.840 17.180 19.000 -1.634 0.000 0.810 199 A HN 2.374 nan 8.150 nan 0.000 0.446 200 G N -0.957 107.678 108.800 -0.274 0.000 2.625 200 G HA2 0.179 4.140 3.960 0.002 0.000 0.214 200 G HA3 0.179 4.140 3.960 0.002 0.000 0.214 200 G C 1.094 175.940 174.900 -0.090 0.000 1.132 200 G CA 0.918 45.936 45.100 -0.137 0.000 0.782 200 G HN 0.716 nan 8.290 nan 0.000 0.538 201 G N -0.341 108.397 108.800 -0.104 0.000 3.189 201 G HA2 0.358 4.319 3.960 0.002 0.000 0.225 201 G HA3 0.358 4.319 3.960 0.002 0.000 0.225 201 G C -0.020 174.839 174.900 -0.068 0.000 1.159 201 G CA -0.084 44.974 45.100 -0.071 0.000 0.763 201 G HN 0.220 nan 8.290 nan 0.000 0.549 202 V N 1.075 120.950 119.914 -0.064 0.000 2.481 202 V HA 0.566 4.687 4.120 0.002 0.000 0.286 202 V C -0.037 176.017 176.094 -0.066 0.000 1.042 202 V CA -0.413 61.852 62.300 -0.057 0.000 0.928 202 V CB 1.476 33.295 31.823 -0.007 0.000 0.986 202 V HN 0.157 nan 8.190 nan 0.000 0.462 203 S N 4.374 120.003 115.700 -0.118 0.000 2.638 203 S HA 0.730 5.201 4.470 0.002 0.000 0.302 203 S C -0.693 173.793 174.600 -0.190 0.000 1.096 203 S CA -0.687 57.422 58.200 -0.151 0.000 0.953 203 S CB 1.717 64.794 63.200 -0.206 0.000 1.107 203 S HN 0.502 nan 8.310 nan 0.000 0.503 204 L N 2.290 123.398 121.223 -0.193 0.000 2.282 204 L HA 0.606 4.947 4.340 0.002 0.000 0.288 204 L C -1.033 175.703 176.870 -0.223 0.000 1.033 204 L CA -0.342 54.366 54.840 -0.220 0.000 0.807 204 L CB 0.692 42.607 42.059 -0.241 0.000 1.209 204 L HN 0.485 nan 8.230 nan 0.000 0.423 205 I N 3.216 123.644 120.570 -0.238 0.000 2.534 205 I HA 0.288 4.459 4.170 0.002 0.000 0.288 205 I C -0.345 175.663 176.117 -0.183 0.000 1.077 205 I CA -0.863 60.301 61.300 -0.227 0.000 1.051 205 I CB 2.433 40.245 38.000 -0.314 0.000 1.234 205 I HN 0.145 nan 8.210 nan 0.000 0.425 206 V N 6.593 126.403 119.914 -0.172 0.000 2.508 206 V HA 0.198 4.319 4.120 0.002 0.000 0.281 206 V C 0.099 176.114 176.094 -0.131 0.000 1.041 206 V CA -0.337 61.838 62.300 -0.208 0.000 1.016 206 V CB 1.068 32.604 31.823 -0.478 0.000 0.984 206 V HN 0.415 nan 8.190 nan 0.000 0.478 207 V N 4.254 124.112 119.914 -0.093 0.000 2.409 207 V HA 0.381 4.502 4.120 0.002 0.000 0.291 207 V C -0.368 175.776 176.094 0.083 0.000 1.020 207 V CA -0.909 61.334 62.300 -0.094 0.000 0.848 207 V CB 1.771 33.376 31.823 -0.363 0.000 0.990 207 V HN 0.786 nan 8.190 nan 0.000 0.430 208 D N 3.445 123.951 120.400 0.176 0.000 2.350 208 D HA 0.164 4.805 4.640 0.002 0.000 0.249 208 D C 0.247 176.772 176.300 0.376 0.000 1.119 208 D CA -0.117 54.058 54.000 0.291 0.000 0.886 208 D CB 1.166 42.113 40.800 0.245 0.000 1.195 208 D HN 0.464 nan 8.370 nan 0.000 0.437 209 K N 0.534 121.124 120.400 0.318 0.000 2.485 209 K HA 0.165 4.486 4.320 0.002 0.000 0.277 209 K C 1.066 177.739 176.600 0.122 0.000 0.990 209 K CA 0.756 57.141 56.287 0.164 0.000 0.994 209 K CB 0.262 32.776 32.500 0.023 0.000 0.906 209 K HN 0.611 nan 8.250 nan 0.000 0.488 210 G N 2.197 111.026 108.800 0.047 0.000 2.225 210 G HA2 -0.253 3.708 3.960 0.002 0.000 0.254 210 G HA3 -0.253 3.708 3.960 0.002 0.000 0.254 210 G C 0.159 175.115 174.900 0.093 0.000 0.988 210 G CA 0.425 45.550 45.100 0.042 0.000 0.625 210 G HN 0.682 nan 8.290 nan 0.000 0.527 211 T N 3.700 118.361 114.554 0.179 0.000 2.908 211 T HA 0.414 4.765 4.350 0.002 0.000 0.301 211 T C -1.917 172.869 174.700 0.144 0.000 1.019 211 T CA 0.049 62.247 62.100 0.164 0.000 1.152 211 T CB 1.147 70.128 68.868 0.189 0.000 0.966 211 T HN 0.158 nan 8.240 nan 0.000 0.540 212 P HA 0.232 nan 4.420 nan 0.000 0.265 212 P C 1.061 178.417 177.300 0.092 0.000 1.193 212 P CA 0.685 63.827 63.100 0.070 0.000 0.765 212 P CB 0.337 32.062 31.700 0.043 0.000 0.823 213 G N 1.855 110.703 108.800 0.080 0.000 2.199 213 G HA2 -0.259 3.702 3.960 0.002 0.000 0.254 213 G HA3 -0.259 3.702 3.960 0.002 0.000 0.254 213 G C -0.190 174.795 174.900 0.142 0.000 0.982 213 G CA -0.409 44.747 45.100 0.094 0.000 0.632 213 G HN 0.526 nan 8.290 nan 0.000 0.529 214 F N 2.870 122.774 119.950 -0.077 0.000 2.332 214 F HA 0.715 5.243 4.527 0.002 0.000 0.368 214 F C -0.346 175.345 175.800 -0.181 0.000 1.110 214 F CA -1.981 55.901 58.000 -0.195 0.000 1.087 214 F CB 0.923 39.822 39.000 -0.169 0.000 1.235 214 F HN 0.039 nan 8.300 nan 0.000 0.470 215 E N 4.258 124.276 120.200 -0.304 0.000 2.288 215 E HA 0.352 4.703 4.350 0.002 0.000 0.268 215 E C -1.154 175.214 176.600 -0.387 0.000 0.885 215 E CA -0.905 55.294 56.400 -0.335 0.000 0.767 215 E CB 2.778 32.388 29.700 -0.150 0.000 1.220 215 E HN 0.258 nan 8.360 nan 0.000 0.427 216 V N 2.721 122.432 119.914 -0.339 0.000 2.372 216 V HA 0.036 4.157 4.120 0.002 0.000 0.261 216 V C 1.439 177.445 176.094 -0.146 0.000 1.055 216 V CA 0.295 62.449 62.300 -0.244 0.000 0.930 216 V CB 0.314 32.006 31.823 -0.218 0.000 1.031 216 V HN 0.810 nan 8.190 nan 0.000 0.479 217 T N 2.676 117.165 114.554 -0.108 0.000 3.014 217 T HA 0.178 4.529 4.350 0.002 0.000 0.263 217 T C 0.786 175.456 174.700 -0.050 0.000 1.078 217 T CA 0.427 62.486 62.100 -0.068 0.000 1.135 217 T CB 0.305 69.146 68.868 -0.046 0.000 0.895 217 T HN 0.514 nan 8.240 nan 0.000 0.480 218 R N 0.313 120.785 120.500 -0.048 0.000 2.604 218 R HA 0.402 4.743 4.340 0.002 0.000 0.270 218 R C -1.511 174.775 176.300 -0.023 0.000 1.052 218 R CA -0.744 55.339 56.100 -0.028 0.000 0.902 218 R CB 2.148 32.441 30.300 -0.012 0.000 1.233 218 R HN 0.054 nan 8.270 nan 0.000 0.455 219 K N 4.161 124.553 120.400 -0.013 0.000 2.262 219 K HA 0.290 4.611 4.320 0.002 0.000 0.282 219 K C -0.432 176.184 176.600 0.027 0.000 1.066 219 K CA -0.314 55.975 56.287 0.003 0.000 0.901 219 K CB 0.574 33.071 32.500 -0.005 0.000 1.089 219 K HN 0.483 nan 8.250 nan 0.000 0.476 220 L N 3.015 124.271 121.223 0.055 0.000 2.426 220 L HA 0.092 4.433 4.340 0.002 0.000 0.271 220 L C 0.380 177.296 176.870 0.076 0.000 1.169 220 L CA -0.214 54.675 54.840 0.081 0.000 0.836 220 L CB 0.496 42.639 42.059 0.140 0.000 1.112 220 L HN 0.635 nan 8.230 nan 0.000 0.465 221 D N 3.556 123.996 120.400 0.067 0.000 2.329 221 D HA 0.319 4.960 4.640 0.002 0.000 0.232 221 D C -0.747 175.587 176.300 0.056 0.000 1.088 221 D CA -0.322 53.710 54.000 0.054 0.000 0.835 221 D CB 0.847 41.671 40.800 0.040 0.000 1.078 221 D HN 0.353 nan 8.370 nan 0.000 0.495 222 K N 3.394 123.829 120.400 0.058 0.000 2.340 222 K HA 0.273 4.594 4.320 0.002 0.000 0.244 222 K C 1.120 177.738 176.600 0.030 0.000 0.973 222 K CA -0.885 55.429 56.287 0.045 0.000 0.828 222 K CB 2.324 34.865 32.500 0.068 0.000 1.226 222 K HN 0.297 nan 8.250 nan 0.000 0.437 223 M N 0.527 120.127 119.600 0.000 0.000 2.108 223 M HA -0.104 4.377 4.480 0.002 0.000 0.261 223 M C 0.551 176.859 176.300 0.014 0.000 1.066 223 M CA 2.043 57.339 55.300 -0.006 0.000 1.107 223 M CB 0.102 32.679 32.600 -0.039 0.000 1.356 223 M HN 0.840 nan 8.290 nan 0.000 0.406 224 G N -3.465 105.349 108.800 0.024 0.000 2.870 224 G HA2 0.366 4.327 3.960 0.002 0.000 0.299 224 G HA3 0.366 4.327 3.960 0.002 0.000 0.299 224 G C -1.589 173.444 174.900 0.223 0.000 1.324 224 G CA -0.475 44.679 45.100 0.089 0.000 0.808 224 G HN 0.478 nan 8.290 nan 0.000 0.535 225 W N 0.377 121.696 121.300 0.032 0.000 5.950 225 W HA -0.179 4.482 4.660 0.002 0.000 0.383 225 W C 1.692 178.242 176.519 0.052 0.000 1.418 225 W CA 0.179 57.557 57.345 0.055 0.000 0.994 225 W CB -1.373 28.121 29.460 0.056 0.000 2.552 225 W HN 0.664 nan 8.180 nan 0.000 1.551 226 R N -0.167 120.465 120.500 0.221 0.000 2.120 226 R HA -0.136 4.205 4.340 0.002 0.000 0.234 226 R C 2.204 178.571 176.300 0.112 0.000 1.123 226 R CA 1.765 57.949 56.100 0.139 0.000 0.975 226 R CB -0.556 29.800 30.300 0.093 0.000 0.866 226 R HN 0.320 nan 8.270 nan 0.000 0.446 227 S N -0.272 115.494 115.700 0.110 0.000 2.522 227 S HA -0.010 4.461 4.470 0.002 0.000 0.227 227 S C 1.005 175.622 174.600 0.029 0.000 0.986 227 S CA -0.109 58.147 58.200 0.093 0.000 0.929 227 S CB 0.212 63.505 63.200 0.156 0.000 0.769 227 S HN 0.044 nan 8.310 nan 0.000 0.529 228 S N 3.564 119.282 115.700 0.029 0.000 2.474 228 S HA 0.174 4.645 4.470 0.002 0.000 0.276 228 S C -0.343 174.293 174.600 0.059 0.000 1.227 228 S CA -0.903 57.298 58.200 0.002 0.000 1.050 228 S CB 0.041 63.226 63.200 -0.025 0.000 0.939 228 S HN 0.530 nan 8.310 nan 0.000 0.490 229 D N 3.879 124.291 120.400 0.019 0.000 2.312 229 D HA 0.158 4.799 4.640 0.002 0.000 0.252 229 D C -0.813 175.520 176.300 0.056 0.000 1.150 229 D CA -0.269 53.745 54.000 0.024 0.000 0.870 229 D CB 0.861 41.648 40.800 -0.020 0.000 1.153 229 D HN 0.330 nan 8.370 nan 0.000 0.457 230 T N 1.069 115.672 114.554 0.082 0.000 2.840 230 T HA 0.589 4.940 4.350 0.002 0.000 0.287 230 T C -0.399 174.351 174.700 0.084 0.000 0.991 230 T CA -0.714 61.458 62.100 0.121 0.000 0.964 230 T CB 1.494 70.475 68.868 0.189 0.000 0.954 230 T HN 0.623 nan 8.240 nan 0.000 0.438 231 A N 2.554 125.409 122.820 0.059 0.000 2.324 231 A HA 0.712 5.033 4.320 0.002 0.000 0.330 231 A C -0.146 177.439 177.584 0.001 0.000 1.165 231 A CA -0.774 51.269 52.037 0.010 0.000 0.813 231 A CB 0.900 19.882 19.000 -0.030 0.000 1.197 231 A HN 0.799 nan 8.150 nan 0.000 0.484 232 E N 2.052 122.235 120.200 -0.028 0.000 2.174 232 E HA 0.541 4.892 4.350 0.002 0.000 0.282 232 E C -1.386 175.185 176.600 -0.048 0.000 0.992 232 E CA -0.263 56.107 56.400 -0.050 0.000 0.803 232 E CB 0.627 30.291 29.700 -0.060 0.000 1.090 232 E HN 0.603 nan 8.360 nan 0.000 0.396 233 L N 3.032 124.247 121.223 -0.013 0.000 2.346 233 L HA 0.445 4.786 4.340 0.002 0.000 0.274 233 L C -0.176 176.712 176.870 0.030 0.000 1.007 233 L CA -0.864 53.956 54.840 -0.033 0.000 0.818 233 L CB 1.960 44.044 42.059 0.043 0.000 1.284 233 L HN 0.510 nan 8.230 nan 0.000 0.424 234 S N 0.572 116.250 115.700 -0.037 0.000 2.503 234 S HA 0.721 5.192 4.470 0.002 0.000 0.301 234 S C -1.285 173.336 174.600 0.036 0.000 1.087 234 S CA -0.688 57.553 58.200 0.067 0.000 1.042 234 S CB 1.349 64.574 63.200 0.042 0.000 1.043 234 S HN 0.366 nan 8.310 nan 0.000 0.489 235 Y N 0.607 120.985 120.300 0.130 0.000 2.338 235 Y HA 0.485 5.036 4.550 0.002 0.000 0.328 235 Y C 0.041 175.979 175.900 0.062 0.000 0.965 235 Y CA -0.769 57.397 58.100 0.110 0.000 1.208 235 Y CB 1.996 40.467 38.460 0.018 0.000 1.132 235 Y HN 0.697 nan 8.280 nan 0.000 0.469 236 T N 1.598 116.259 114.554 0.179 0.000 2.864 236 T HA 0.467 4.817 4.350 0.002 0.000 0.310 236 T C 0.227 174.985 174.700 0.097 0.000 1.040 236 T CA -0.172 61.996 62.100 0.112 0.000 0.977 236 T CB 0.521 69.435 68.868 0.076 0.000 0.976 236 T HN 0.835 nan 8.240 nan 0.000 0.459 237 D N 1.185 121.636 120.400 0.084 0.000 2.697 237 D HA -0.116 4.525 4.640 0.002 0.000 0.238 237 D C 0.213 176.558 176.300 0.074 0.000 1.152 237 D CA 0.583 54.622 54.000 0.065 0.000 0.666 237 D CB -2.057 38.769 40.800 0.044 0.000 1.037 237 D HN 0.536 nan 8.370 nan 0.000 0.423 238 V N 0.447 120.421 119.914 0.101 0.000 2.408 238 V HA 0.425 4.546 4.120 0.002 0.000 0.267 238 V C 1.013 177.158 176.094 0.085 0.000 1.047 238 V CA -0.436 61.926 62.300 0.104 0.000 0.937 238 V CB 1.272 33.180 31.823 0.142 0.000 0.999 238 V HN 0.568 nan 8.190 nan 0.000 0.472 239 R N 3.584 124.127 120.500 0.072 0.000 2.221 239 R HA 0.661 5.002 4.340 0.002 0.000 0.327 239 R C -1.121 175.261 176.300 0.137 0.000 1.033 239 R CA -0.303 55.842 56.100 0.076 0.000 0.887 239 R CB 1.602 31.892 30.300 -0.017 0.000 1.057 239 R HN 0.557 nan 8.270 nan 0.000 0.455 240 V N 5.886 125.928 119.914 0.214 0.000 2.789 240 V HA 0.344 4.465 4.120 0.002 0.000 0.311 240 V C -2.292 173.964 176.094 0.269 0.000 1.073 240 V CA -2.430 60.004 62.300 0.223 0.000 0.921 240 V CB 2.305 34.211 31.823 0.139 0.000 1.009 240 V HN 0.662 nan 8.190 nan 0.000 0.426 241 P HA 0.071 nan 4.420 nan 0.000 0.269 241 P C 1.040 178.309 177.300 -0.051 0.000 1.209 241 P CA -0.038 62.967 63.100 -0.158 0.000 0.776 241 P CB 0.624 32.264 31.700 -0.099 0.000 0.876 242 V N 0.553 120.357 119.914 -0.182 0.000 2.720 242 V HA -0.204 3.917 4.120 0.002 0.000 0.256 242 V C 1.937 178.065 176.094 0.056 0.000 1.082 242 V CA 1.850 64.124 62.300 -0.043 0.000 1.101 242 V CB -2.098 29.586 31.823 -0.231 0.000 0.693 242 V HN 0.523 nan 8.190 nan 0.000 0.479 243 A N 0.982 123.795 122.820 -0.013 0.000 2.131 243 A HA -0.162 4.159 4.320 0.002 0.000 0.220 243 A C 1.829 179.442 177.584 0.047 0.000 1.158 243 A CA 1.959 54.003 52.037 0.012 0.000 0.665 243 A CB -0.899 18.094 19.000 -0.010 0.000 0.795 243 A HN 0.620 nan 8.150 nan 0.000 0.460 244 N N -0.761 117.979 118.700 0.066 0.000 2.461 244 N HA 0.081 4.822 4.740 0.002 0.000 0.188 244 N C 0.175 175.682 175.510 -0.005 0.000 1.134 244 N CA -0.084 52.992 53.050 0.043 0.000 0.878 244 N CB -0.357 38.154 38.487 0.041 0.000 0.972 244 N HN 0.449 nan 8.380 nan 0.000 0.456 245 L N 1.419 122.664 121.223 0.037 0.000 2.513 245 L HA 0.066 4.407 4.340 0.002 0.000 0.272 245 L C -0.446 176.407 176.870 -0.028 0.000 1.187 245 L CA 0.098 54.928 54.840 -0.016 0.000 0.895 245 L CB 0.436 42.547 42.059 0.087 0.000 1.147 245 L HN -0.177 nan 8.230 nan 0.000 0.483 246 V N 7.295 127.169 119.914 -0.067 0.000 2.406 246 V HA 0.682 4.803 4.120 0.002 0.000 0.272 246 V C 1.036 177.112 176.094 -0.030 0.000 1.043 246 V CA 0.241 62.514 62.300 -0.045 0.000 0.915 246 V CB -0.050 31.735 31.823 -0.064 0.000 0.988 246 V HN 1.216 nan 8.190 nan 0.000 0.466 247 G N 5.512 114.308 108.800 -0.007 0.000 2.601 247 G HA2 -0.216 3.745 3.960 0.002 0.000 0.261 247 G HA3 -0.216 3.745 3.960 0.002 0.000 0.261 247 G C 0.086 174.985 174.900 -0.002 0.000 1.289 247 G CA -0.097 45.002 45.100 -0.001 0.000 0.920 247 G HN 0.862 nan 8.290 nan 0.000 0.571 248 S N 0.330 116.030 115.700 -0.001 0.000 2.586 248 S HA 0.462 4.933 4.470 0.002 0.000 0.274 248 S C 0.454 175.052 174.600 -0.003 0.000 1.281 248 S CA -0.066 58.137 58.200 0.004 0.000 1.035 248 S CB 1.628 64.831 63.200 0.006 0.000 0.962 248 S HN 0.775 nan 8.310 nan 0.000 0.512 249 E N 1.624 121.831 120.200 0.011 0.000 2.534 249 E HA -0.116 4.235 4.350 0.002 0.000 0.264 249 E C -0.017 176.578 176.600 -0.009 0.000 0.981 249 E CA 0.269 56.672 56.400 0.006 0.000 0.948 249 E CB 0.115 29.846 29.700 0.052 0.000 0.934 249 E HN 0.607 nan 8.360 nan 0.000 0.459 250 N N 1.539 120.222 118.700 -0.027 0.000 2.753 250 N HA -0.199 4.542 4.740 0.002 0.000 0.251 250 N C 0.332 175.835 175.510 -0.011 0.000 1.097 250 N CA 1.533 54.569 53.050 -0.024 0.000 0.786 250 N CB -1.779 36.698 38.487 -0.017 0.000 1.137 250 N HN 0.657 nan 8.380 nan 0.000 0.566 251 T N -4.562 109.985 114.554 -0.010 0.000 3.134 251 T HA 0.370 4.721 4.350 0.002 0.000 0.260 251 T C 1.746 176.450 174.700 0.007 0.000 1.027 251 T CA 0.537 62.641 62.100 0.008 0.000 0.913 251 T CB 0.501 69.372 68.868 0.004 0.000 1.046 251 T HN 0.227 nan 8.240 nan 0.000 0.553 252 G N 1.216 110.009 108.800 -0.011 0.000 2.446 252 G HA2 -0.161 3.800 3.960 0.002 0.000 0.217 252 G HA3 -0.161 3.800 3.960 0.002 0.000 0.217 252 G C 1.029 175.917 174.900 -0.019 0.000 1.168 252 G CA 0.639 45.712 45.100 -0.046 0.000 0.771 252 G HN 0.464 nan 8.290 nan 0.000 0.551 253 F N 2.293 122.179 119.950 -0.106 0.000 2.095 253 F HA -0.033 4.495 4.527 0.002 0.000 0.298 253 F C 2.868 178.614 175.800 -0.091 0.000 1.104 253 F CA 1.540 59.480 58.000 -0.100 0.000 1.232 253 F CB -0.271 38.682 39.000 -0.078 0.000 0.987 253 F HN 0.231 nan 8.300 nan 0.000 0.475 254 A N -0.548 122.313 122.820 0.068 0.000 1.930 254 A HA -0.186 4.135 4.320 0.002 0.000 0.217 254 A C 2.107 179.655 177.584 -0.060 0.000 1.175 254 A CA 1.533 53.568 52.037 -0.003 0.000 0.627 254 A CB -0.725 18.302 19.000 0.046 0.000 0.815 254 A HN 0.566 nan 8.150 nan 0.000 0.443 255 Q N -0.433 119.342 119.800 -0.041 0.000 2.050 255 Q HA -0.128 4.213 4.340 0.002 0.000 0.202 255 Q C 2.036 178.031 176.000 -0.008 0.000 0.980 255 Q CA 1.632 57.436 55.803 0.002 0.000 0.840 255 Q CB -0.344 28.412 28.738 0.030 0.000 0.898 255 Q HN 0.729 nan 8.270 nan 0.000 0.424 256 I N 0.630 121.093 120.570 -0.178 0.000 2.208 256 I HA -0.295 3.876 4.170 0.002 0.000 0.245 256 I C 2.411 178.149 176.117 -0.632 0.000 1.097 256 I CA 0.985 62.037 61.300 -0.415 0.000 1.363 256 I CB -0.386 37.245 38.000 -0.614 0.000 1.051 256 I HN 0.179 nan 8.210 nan 0.000 0.413 257 A N 0.695 123.219 122.820 -0.493 0.000 1.898 257 A HA -0.100 4.221 4.320 0.002 0.000 0.216 257 A C 2.428 179.928 177.584 -0.141 0.000 1.181 257 A CA 1.587 53.437 52.037 -0.313 0.000 0.620 257 A CB -0.776 18.078 19.000 -0.243 0.000 0.819 257 A HN 0.419 nan 8.150 nan 0.000 0.442 258 A N -1.196 121.556 122.820 -0.112 0.000 2.248 258 A HA 0.356 4.677 4.320 0.002 0.000 0.210 258 A C 1.840 179.385 177.584 -0.065 0.000 1.174 258 A CA 1.658 53.658 52.037 -0.061 0.000 0.750 258 A CB -0.496 18.478 19.000 -0.043 0.000 0.780 258 A HN 1.078 nan 8.150 nan 0.000 0.478 259 A N -2.353 120.409 122.820 -0.096 0.000 2.226 259 A HA 0.430 4.751 4.320 0.002 0.000 0.207 259 A C 1.243 178.862 177.584 0.058 0.000 1.293 259 A CA -0.011 51.973 52.037 -0.089 0.000 0.968 259 A CB -0.196 18.633 19.000 -0.286 0.000 1.044 259 A HN 0.258 nan 8.150 nan 0.000 0.493 260 F N 0.911 120.857 119.950 -0.006 0.000 2.287 260 F HA -0.172 4.356 4.527 0.002 0.000 0.301 260 F C 2.337 178.139 175.800 0.002 0.000 1.069 260 F CA 0.927 58.929 58.000 0.002 0.000 1.372 260 F CB -0.840 38.146 39.000 -0.025 0.000 1.056 260 F HN 0.060 nan 8.300 nan 0.000 0.523 261 V N 0.135 120.148 119.914 0.166 0.000 2.219 261 V HA -0.366 3.755 4.120 0.002 0.000 0.248 261 V C 2.676 178.819 176.094 0.081 0.000 1.053 261 V CA 2.078 64.431 62.300 0.089 0.000 1.009 261 V CB -1.522 30.327 31.823 0.044 0.000 0.636 261 V HN 0.345 nan 8.190 nan 0.000 0.445 262 A N -0.557 122.308 122.820 0.075 0.000 1.917 262 A HA -0.326 3.995 4.320 0.002 0.000 0.219 262 A C 2.292 179.940 177.584 0.106 0.000 1.182 262 A CA 2.297 54.377 52.037 0.072 0.000 0.633 262 A CB -0.647 18.389 19.000 0.059 0.000 0.819 262 A HN 0.688 nan 8.150 nan 0.000 0.448 263 E N -0.421 119.868 120.200 0.149 0.000 2.085 263 E HA -0.231 4.120 4.350 0.002 0.000 0.194 263 E C 2.229 178.896 176.600 0.113 0.000 0.994 263 E CA 1.354 57.855 56.400 0.168 0.000 0.801 263 E CB -0.086 29.754 29.700 0.233 0.000 0.743 263 E HN 0.633 nan 8.360 nan 0.000 0.453 264 R N -0.258 120.290 120.500 0.080 0.000 2.115 264 R HA -0.029 4.312 4.340 0.002 0.000 0.226 264 R C 2.434 178.763 176.300 0.048 0.000 1.100 264 R CA 0.923 57.046 56.100 0.038 0.000 0.980 264 R CB -0.020 30.284 30.300 0.007 0.000 0.875 264 R HN 0.092 nan 8.270 nan 0.000 0.445 265 V N 0.302 120.251 119.914 0.058 0.000 2.407 265 V HA -0.159 3.962 4.120 0.002 0.000 0.248 265 V C 2.315 178.421 176.094 0.021 0.000 1.055 265 V CA 2.159 64.493 62.300 0.056 0.000 1.049 265 V CB -0.755 31.103 31.823 0.059 0.000 0.662 265 V HN 0.539 nan 8.190 nan 0.000 0.455 266 G N -0.334 108.484 108.800 0.030 0.000 2.402 266 G HA2 -0.184 3.777 3.960 0.002 0.000 0.216 266 G HA3 -0.184 3.777 3.960 0.002 0.000 0.216 266 G C 1.577 176.446 174.900 -0.051 0.000 1.162 266 G CA 0.795 45.893 45.100 -0.003 0.000 0.777 266 G HN 0.468 nan 8.290 nan 0.000 0.539 267 L N 0.735 121.972 121.223 0.023 0.000 2.093 267 L HA -0.007 4.334 4.340 0.002 0.000 0.208 267 L C 3.389 180.220 176.870 -0.064 0.000 1.085 267 L CA 0.867 55.717 54.840 0.016 0.000 0.755 267 L CB -0.371 41.718 42.059 0.050 0.000 0.904 267 L HN 0.290 nan 8.230 nan 0.000 0.435 268 A N -0.147 122.651 122.820 -0.038 0.000 1.908 268 A HA -0.219 4.102 4.320 0.002 0.000 0.218 268 A C 2.384 179.857 177.584 -0.185 0.000 1.181 268 A CA 2.444 54.474 52.037 -0.011 0.000 0.627 268 A CB -0.983 18.079 19.000 0.103 0.000 0.818 268 A HN 0.395 nan 8.150 nan 0.000 0.445 269 T N 0.163 114.508 114.554 -0.348 0.000 2.746 269 T HA -0.188 4.163 4.350 0.002 0.000 0.267 269 T C 2.020 176.154 174.700 -0.944 0.000 1.039 269 T CA 1.679 63.250 62.100 -0.883 0.000 1.142 269 T CB -0.308 68.220 68.868 -0.567 0.000 0.866 269 T HN 0.615 nan 8.240 nan 0.000 0.444 270 Q N 0.484 119.880 119.800 -0.674 0.000 2.124 270 Q HA -0.035 4.306 4.340 0.002 0.000 0.202 270 Q C 2.736 178.443 176.000 -0.488 0.000 0.977 270 Q CA 1.337 56.662 55.803 -0.796 0.000 0.850 270 Q CB -0.312 28.183 28.738 -0.406 0.000 0.901 270 Q HN 0.584 nan 8.270 nan 0.000 0.429 271 A N 1.037 123.680 122.820 -0.295 0.000 1.841 271 A HA -0.203 4.118 4.320 0.002 0.000 0.214 271 A C 1.981 179.524 177.584 -0.067 0.000 1.195 271 A CA 1.596 53.560 52.037 -0.121 0.000 0.611 271 A CB -0.953 18.026 19.000 -0.036 0.000 0.835 271 A HN 0.587 nan 8.150 nan 0.000 0.443 272 Y N -1.342 118.930 120.300 -0.046 0.000 2.314 272 Y HA 0.343 4.893 4.550 0.002 0.000 0.293 272 Y C 2.289 178.221 175.900 0.053 0.000 1.129 272 Y CA 0.366 58.468 58.100 0.003 0.000 1.201 272 Y CB -0.973 37.486 38.460 -0.001 0.000 0.999 272 Y HN 0.200 nan 8.280 nan 0.000 0.541 273 A N 1.364 124.033 122.820 -0.252 0.000 1.930 273 A HA 0.115 4.436 4.320 0.002 0.000 0.215 273 A C 2.460 180.139 177.584 0.159 0.000 1.176 273 A CA 1.172 53.237 52.037 0.047 0.000 0.632 273 A CB -1.494 17.288 19.000 -0.363 0.000 0.819 273 A HN 0.575 nan 8.150 nan 0.000 0.445 274 G N -0.233 108.566 108.800 -0.002 0.000 2.422 274 G HA2 -0.003 3.958 3.960 0.002 0.000 0.218 274 G HA3 -0.003 3.958 3.960 0.002 0.000 0.218 274 G C 1.704 176.685 174.900 0.135 0.000 1.146 274 G CA 1.387 46.555 45.100 0.114 0.000 0.769 274 G HN 0.740 nan 8.290 nan 0.000 0.547 275 A N 0.294 123.190 122.820 0.126 0.000 1.902 275 A HA -0.082 4.239 4.320 0.002 0.000 0.217 275 A C 2.303 179.981 177.584 0.157 0.000 1.181 275 A CA 2.229 54.355 52.037 0.149 0.000 0.623 275 A CB -0.483 18.615 19.000 0.164 0.000 0.818 275 A HN 0.417 nan 8.150 nan 0.000 0.443 276 Q N -0.083 119.825 119.800 0.181 0.000 2.061 276 Q HA -0.233 4.108 4.340 0.002 0.000 0.204 276 Q C 2.151 178.206 176.000 0.093 0.000 0.984 276 Q CA 2.318 58.189 55.803 0.113 0.000 0.846 276 Q CB -0.300 28.480 28.738 0.069 0.000 0.902 276 Q HN 0.513 nan 8.270 nan 0.000 0.421 277 R N -0.404 120.192 120.500 0.160 0.000 2.083 277 R HA -0.098 4.243 4.340 0.002 0.000 0.237 277 R C 2.210 178.584 176.300 0.123 0.000 1.137 277 R CA 2.078 58.265 56.100 0.145 0.000 0.951 277 R CB -1.188 29.221 30.300 0.182 0.000 0.851 277 R HN 0.489 nan 8.270 nan 0.000 0.434 278 C N 0.130 119.506 119.300 0.126 0.000 2.413 278 C HA -0.050 4.411 4.460 0.002 0.000 0.276 278 C C 2.547 177.627 174.990 0.150 0.000 1.248 278 C CA 0.695 59.788 59.018 0.125 0.000 1.742 278 C CB -1.261 26.551 27.740 0.120 0.000 2.017 278 C HN 0.605 nan 8.230 nan 0.000 0.481 279 L N 1.637 122.940 121.223 0.133 0.000 2.017 279 L HA -0.129 4.212 4.340 0.002 0.000 0.208 279 L C 1.998 178.937 176.870 0.114 0.000 1.073 279 L CA 2.155 57.069 54.840 0.123 0.000 0.745 279 L CB -1.008 41.110 42.059 0.099 0.000 0.894 279 L HN 0.266 nan 8.230 nan 0.000 0.432 280 D N -0.336 120.120 120.400 0.092 0.000 2.117 280 D HA -0.195 4.446 4.640 0.002 0.000 0.197 280 D C 2.345 178.726 176.300 0.134 0.000 0.987 280 D CA 1.735 55.785 54.000 0.084 0.000 0.829 280 D CB -0.294 40.539 40.800 0.056 0.000 0.961 280 D HN 0.392 nan 8.370 nan 0.000 0.460 281 L N 0.586 121.915 121.223 0.176 0.000 2.046 281 L HA -0.156 4.185 4.340 0.002 0.000 0.208 281 L C 2.482 179.584 176.870 0.387 0.000 1.077 281 L CA 1.235 56.244 54.840 0.281 0.000 0.747 281 L CB -0.622 41.592 42.059 0.257 0.000 0.896 281 L HN 0.028 nan 8.230 nan 0.000 0.432 282 T N -0.962 113.792 114.554 0.334 0.000 2.857 282 T HA -0.104 4.247 4.350 0.002 0.000 0.266 282 T C 2.017 176.796 174.700 0.131 0.000 1.048 282 T CA 0.988 63.232 62.100 0.240 0.000 1.139 282 T CB -0.106 68.892 68.868 0.217 0.000 0.874 282 T HN 0.035 nan 8.240 nan 0.000 0.455 283 V N 1.591 121.576 119.914 0.118 0.000 2.295 283 V HA -0.194 3.927 4.120 0.002 0.000 0.246 283 V C 2.572 178.701 176.094 0.058 0.000 1.049 283 V CA 1.986 64.329 62.300 0.072 0.000 1.024 283 V CB -0.577 31.281 31.823 0.058 0.000 0.648 283 V HN 0.562 nan 8.190 nan 0.000 0.447 284 E N -0.463 119.791 120.200 0.091 0.000 2.070 284 E HA -0.306 4.045 4.350 0.002 0.000 0.197 284 E C 2.179 178.818 176.600 0.064 0.000 1.004 284 E CA 2.085 58.535 56.400 0.082 0.000 0.805 284 E CB -0.336 29.441 29.700 0.128 0.000 0.744 284 E HN 0.743 nan 8.360 nan 0.000 0.451 285 W N 0.901 122.114 121.300 -0.145 0.000 2.338 285 W HA -0.238 4.423 4.660 0.002 0.000 0.304 285 W C 1.899 178.267 176.519 -0.252 0.000 1.212 285 W CA 1.475 58.631 57.345 -0.316 0.000 1.264 285 W CB -0.632 28.268 29.460 -0.932 0.000 1.142 285 W HN 0.241 nan 8.180 nan 0.000 0.512 286 C N 0.696 119.925 119.300 -0.119 0.000 2.446 286 C HA -0.049 4.412 4.460 0.002 0.000 0.279 286 C C 2.650 177.531 174.990 -0.180 0.000 1.366 286 C CA 0.775 59.694 59.018 -0.163 0.000 1.763 286 C CB -1.153 26.572 27.740 -0.026 0.000 1.929 286 C HN 0.307 nan 8.230 nan 0.000 0.509 287 R N 0.815 121.234 120.500 -0.134 0.000 2.153 287 R HA 0.007 4.348 4.340 0.002 0.000 0.218 287 R C 1.369 177.571 176.300 -0.163 0.000 1.072 287 R CA 0.798 56.828 56.100 -0.116 0.000 0.990 287 R CB -0.136 30.125 30.300 -0.064 0.000 0.889 287 R HN 0.609 nan 8.270 nan 0.000 0.452 288 N N 0.338 118.894 118.700 -0.239 0.000 2.220 288 N HA -0.011 4.730 4.740 0.002 0.000 0.195 288 N C -0.077 175.192 175.510 -0.401 0.000 1.123 288 N CA 0.091 52.986 53.050 -0.259 0.000 0.874 288 N CB 0.591 38.960 38.487 -0.197 0.000 0.995 288 N HN -0.075 nan 8.380 nan 0.000 0.498 289 R N 1.890 122.042 120.500 -0.579 0.000 2.295 289 R HA 0.216 4.557 4.340 0.002 0.000 0.324 289 R C -1.478 174.590 176.300 -0.386 0.000 0.968 289 R CA -0.289 55.395 56.100 -0.694 0.000 0.837 289 R CB 0.301 29.797 30.300 -1.340 0.000 1.133 289 R HN -0.139 nan 8.270 nan 0.000 0.450 290 D N 2.631 122.870 120.400 -0.269 0.000 2.192 290 D HA 0.358 4.999 4.640 0.002 0.000 0.246 290 D C -0.536 175.691 176.300 -0.121 0.000 1.042 290 D CA -0.079 53.823 54.000 -0.164 0.000 0.847 290 D CB 2.064 42.789 40.800 -0.125 0.000 1.186 290 D HN 0.667 nan 8.370 nan 0.000 0.461 291 T N -3.437 111.065 114.554 -0.086 0.000 2.933 291 T HA 0.497 4.848 4.350 0.002 0.000 0.305 291 T C 0.551 175.227 174.700 -0.040 0.000 1.092 291 T CA -0.547 61.521 62.100 -0.052 0.000 1.008 291 T CB 0.688 69.536 68.868 -0.034 0.000 1.102 291 T HN 0.633 nan 8.240 nan 0.000 0.469 292 F N -0.270 119.663 119.950 -0.030 0.000 3.100 292 F HA 0.068 4.596 4.527 0.002 0.000 0.283 292 F C 1.903 177.687 175.800 -0.028 0.000 0.900 292 F CA 0.980 58.965 58.000 -0.024 0.000 1.010 292 F CB -2.180 36.809 39.000 -0.019 0.000 1.029 292 F HN 2.653 nan 8.300 nan 0.000 0.637 293 G N -1.457 107.322 108.800 -0.035 0.000 2.157 293 G HA2 0.151 4.112 3.960 0.002 0.000 0.239 293 G HA3 0.151 4.112 3.960 0.002 0.000 0.239 293 G C -0.174 174.702 174.900 -0.041 0.000 0.982 293 G CA 0.559 45.638 45.100 -0.035 0.000 0.650 293 G HN 1.860 nan 8.290 nan 0.000 0.527 294 R N -0.353 120.118 120.500 -0.049 0.000 2.707 294 R HA 0.519 4.860 4.340 0.002 0.000 0.272 294 R C -3.003 173.252 176.300 -0.074 0.000 1.011 294 R CA -1.999 54.069 56.100 -0.054 0.000 0.893 294 R CB 1.966 32.241 30.300 -0.042 0.000 1.233 294 R HN -0.007 nan 8.270 nan 0.000 0.464 295 P HA 0.024 nan 4.420 nan 0.000 0.267 295 P C 0.534 177.774 177.300 -0.100 0.000 1.200 295 P CA 0.070 63.103 63.100 -0.112 0.000 0.772 295 P CB 0.557 32.195 31.700 -0.103 0.000 0.855 296 L N 2.511 123.656 121.223 -0.130 0.000 2.081 296 L HA -0.196 4.145 4.340 0.002 0.000 0.212 296 L C 2.191 179.027 176.870 -0.055 0.000 1.080 296 L CA 1.483 56.270 54.840 -0.088 0.000 0.754 296 L CB -0.476 41.524 42.059 -0.098 0.000 0.893 296 L HN 0.463 nan 8.230 nan 0.000 0.433 297 I N -0.356 120.176 120.570 -0.063 0.000 2.850 297 I HA -0.236 3.935 4.170 0.002 0.000 0.266 297 I C 2.323 178.424 176.117 -0.026 0.000 1.257 297 I CA 1.045 62.324 61.300 -0.035 0.000 1.465 297 I CB 0.088 38.066 38.000 -0.036 0.000 1.091 297 I HN 0.327 nan 8.210 nan 0.000 0.467 298 S N 0.070 115.750 115.700 -0.034 0.000 2.562 298 S HA 0.125 4.596 4.470 0.002 0.000 0.221 298 S C 0.854 175.443 174.600 -0.017 0.000 0.975 298 S CA -0.344 57.841 58.200 -0.025 0.000 0.918 298 S CB -0.092 63.089 63.200 -0.031 0.000 0.772 298 S HN 0.192 nan 8.310 nan 0.000 0.531 299 R N 2.147 122.638 120.500 -0.015 0.000 2.265 299 R HA 0.240 4.581 4.340 0.002 0.000 0.314 299 R C 1.296 177.597 176.300 0.002 0.000 1.053 299 R CA -0.190 55.906 56.100 -0.007 0.000 0.931 299 R CB 0.675 30.971 30.300 -0.007 0.000 1.024 299 R HN 0.545 nan 8.270 nan 0.000 0.457 300 Q N 3.080 122.882 119.800 0.004 0.000 2.096 300 Q HA -0.264 4.077 4.340 0.002 0.000 0.208 300 Q C 1.422 177.433 176.000 0.019 0.000 0.993 300 Q CA 2.619 58.428 55.803 0.010 0.000 0.862 300 Q CB -0.008 28.735 28.738 0.008 0.000 0.915 300 Q HN 0.746 nan 8.270 nan 0.000 0.416 301 A N -0.227 122.605 122.820 0.020 0.000 1.933 301 A HA -0.110 4.211 4.320 0.002 0.000 0.218 301 A C 2.197 179.804 177.584 0.038 0.000 1.175 301 A CA 1.483 53.538 52.037 0.030 0.000 0.628 301 A CB -0.555 18.460 19.000 0.024 0.000 0.814 301 A HN 0.326 nan 8.150 nan 0.000 0.444 302 V N -0.095 119.837 119.914 0.029 0.000 2.307 302 V HA -0.312 3.809 4.120 0.002 0.000 0.245 302 V C 2.608 178.727 176.094 0.043 0.000 1.045 302 V CA 2.198 64.518 62.300 0.034 0.000 1.024 302 V CB -1.012 30.823 31.823 0.020 0.000 0.651 302 V HN 0.647 nan 8.190 nan 0.000 0.449 303 Q N 0.160 119.979 119.800 0.032 0.000 2.096 303 Q HA -0.235 4.106 4.340 0.002 0.000 0.204 303 Q C 2.215 178.244 176.000 0.048 0.000 0.982 303 Q CA 1.842 57.665 55.803 0.033 0.000 0.850 303 Q CB -0.329 28.421 28.738 0.020 0.000 0.901 303 Q HN 0.608 nan 8.270 nan 0.000 0.422 304 N N -0.190 118.542 118.700 0.052 0.000 2.120 304 N HA -0.109 4.632 4.740 0.002 0.000 0.188 304 N C 1.783 177.362 175.510 0.114 0.000 1.024 304 N CA 1.655 54.746 53.050 0.067 0.000 0.852 304 N CB -0.570 37.954 38.487 0.062 0.000 1.003 304 N HN 0.200 nan 8.380 nan 0.000 0.424 305 T N 1.918 116.551 114.554 0.132 0.000 2.708 305 T HA -0.025 4.326 4.350 0.002 0.000 0.266 305 T C 2.123 176.952 174.700 0.216 0.000 1.037 305 T CA 0.750 62.972 62.100 0.203 0.000 1.146 305 T CB -0.297 68.640 68.868 0.115 0.000 0.865 305 T HN 0.136 nan 8.240 nan 0.000 0.435 306 L N 0.749 122.053 121.223 0.135 0.000 2.017 306 L HA -0.103 4.238 4.340 0.002 0.000 0.208 306 L C 3.082 180.018 176.870 0.110 0.000 1.073 306 L CA 1.291 56.203 54.840 0.121 0.000 0.745 306 L CB -0.745 41.361 42.059 0.079 0.000 0.894 306 L HN 0.241 nan 8.230 nan 0.000 0.432 307 A N 0.441 123.310 122.820 0.083 0.000 1.883 307 A HA -0.152 4.169 4.320 0.002 0.000 0.217 307 A C 2.425 180.037 177.584 0.045 0.000 1.186 307 A CA 1.843 53.910 52.037 0.050 0.000 0.624 307 A CB -1.375 17.644 19.000 0.031 0.000 0.822 307 A HN 0.449 nan 8.150 nan 0.000 0.444 308 G N -0.635 108.212 108.800 0.077 0.000 2.440 308 G HA2 -0.263 3.698 3.960 0.002 0.000 0.218 308 G HA3 -0.263 3.698 3.960 0.002 0.000 0.218 308 G C 1.651 176.548 174.900 -0.003 0.000 1.154 308 G CA 1.294 46.391 45.100 -0.006 0.000 0.767 308 G HN 0.480 nan 8.290 nan 0.000 0.552 309 M N 0.805 120.568 119.600 0.271 0.000 2.065 309 M HA -0.079 4.402 4.480 0.002 0.000 0.259 309 M C 3.088 179.458 176.300 0.116 0.000 1.069 309 M CA 1.662 57.136 55.300 0.291 0.000 1.110 309 M CB -0.350 32.423 32.600 0.289 0.000 1.328 309 M HN 0.313 nan 8.290 nan 0.000 0.405 310 A N 0.136 123.001 122.820 0.075 0.000 1.902 310 A HA -0.210 4.111 4.320 0.002 0.000 0.217 310 A C 2.144 179.720 177.584 -0.013 0.000 1.181 310 A CA 1.980 54.034 52.037 0.028 0.000 0.623 310 A CB -0.798 18.213 19.000 0.019 0.000 0.818 310 A HN 0.491 nan 8.150 nan 0.000 0.443 311 R N -0.432 120.045 120.500 -0.038 0.000 2.080 311 R HA -0.156 4.185 4.340 0.002 0.000 0.236 311 R C 2.395 178.638 176.300 -0.094 0.000 1.137 311 R CA 1.856 57.910 56.100 -0.077 0.000 0.943 311 R CB -0.283 29.952 30.300 -0.109 0.000 0.846 311 R HN 0.515 nan 8.270 nan 0.000 0.431 312 R N -0.032 120.399 120.500 -0.114 0.000 2.096 312 R HA -0.078 4.263 4.340 0.002 0.000 0.235 312 R C 2.357 178.629 176.300 -0.046 0.000 1.127 312 R CA 1.667 57.697 56.100 -0.117 0.000 0.968 312 R CB -0.317 29.886 30.300 -0.162 0.000 0.861 312 R HN 0.316 nan 8.270 nan 0.000 0.440 313 I N 0.436 121.004 120.570 -0.003 0.000 2.142 313 I HA -0.265 3.906 4.170 0.002 0.000 0.240 313 I C 1.997 178.073 176.117 -0.068 0.000 1.078 313 I CA 1.473 62.786 61.300 0.022 0.000 1.343 313 I CB -0.256 37.781 38.000 0.062 0.000 1.046 313 I HN 0.092 nan 8.210 nan 0.000 0.405 314 D N 0.259 120.613 120.400 -0.077 0.000 2.144 314 D HA -0.138 4.503 4.640 0.002 0.000 0.199 314 D C 2.195 178.408 176.300 -0.144 0.000 0.984 314 D CA 0.968 54.898 54.000 -0.116 0.000 0.834 314 D CB 0.143 40.894 40.800 -0.082 0.000 0.955 314 D HN 0.039 nan 8.370 nan 0.000 0.465 315 V N 0.601 120.447 119.914 -0.113 0.000 2.295 315 V HA -0.222 3.899 4.120 0.002 0.000 0.246 315 V C 2.508 178.543 176.094 -0.098 0.000 1.049 315 V CA 1.826 64.066 62.300 -0.100 0.000 1.024 315 V CB -0.883 30.880 31.823 -0.101 0.000 0.648 315 V HN 0.296 nan 8.190 nan 0.000 0.447 316 A N -0.062 122.691 122.820 -0.111 0.000 1.933 316 A HA -0.264 4.057 4.320 0.002 0.000 0.218 316 A C 2.386 179.785 177.584 -0.309 0.000 1.175 316 A CA 2.157 54.141 52.037 -0.088 0.000 0.628 316 A CB -0.549 18.457 19.000 0.011 0.000 0.814 316 A HN 0.521 nan 8.150 nan 0.000 0.444 317 R N -0.471 119.629 120.500 -0.666 0.000 2.062 317 R HA -0.078 4.263 4.340 0.002 0.000 0.231 317 R C 1.940 177.867 176.300 -0.623 0.000 1.136 317 R CA 1.782 57.130 56.100 -1.254 0.000 0.948 317 R CB -0.509 29.182 30.300 -1.015 0.000 0.845 317 R HN 0.241 nan 8.270 nan 0.000 0.430 318 V N 0.410 120.111 119.914 -0.355 0.000 2.332 318 V HA -0.278 3.843 4.120 0.002 0.000 0.248 318 V C 2.035 178.070 176.094 -0.098 0.000 1.055 318 V CA 2.021 64.195 62.300 -0.210 0.000 1.038 318 V CB -0.691 31.060 31.823 -0.120 0.000 0.651 318 V HN 0.421 nan 8.190 nan 0.000 0.450 319 Y N 1.170 121.385 120.300 -0.140 0.000 2.200 319 Y HA -0.222 4.329 4.550 0.002 0.000 0.290 319 Y C 2.686 178.612 175.900 0.044 0.000 1.137 319 Y CA 2.161 60.248 58.100 -0.022 0.000 1.163 319 Y CB -0.422 38.027 38.460 -0.019 0.000 0.988 319 Y HN 0.239 nan 8.280 nan 0.000 0.518 320 T N 0.392 114.992 114.554 0.075 0.000 2.746 320 T HA -0.179 4.172 4.350 0.002 0.000 0.267 320 T C 1.901 176.583 174.700 -0.030 0.000 1.039 320 T CA 1.724 63.866 62.100 0.070 0.000 1.142 320 T CB -0.225 68.759 68.868 0.194 0.000 0.866 320 T HN 0.307 nan 8.240 nan 0.000 0.444 321 R N -0.077 120.321 120.500 -0.170 0.000 2.105 321 R HA -0.134 4.207 4.340 0.002 0.000 0.239 321 R C 2.421 178.792 176.300 0.118 0.000 1.135 321 R CA 1.711 57.691 56.100 -0.200 0.000 0.967 321 R CB -0.429 29.414 30.300 -0.762 0.000 0.861 321 R HN 0.593 nan 8.270 nan 0.000 0.442 322 H N 0.389 119.406 119.070 -0.088 0.000 2.387 322 H HA -0.068 4.489 4.556 0.002 0.000 0.299 322 H C 1.783 177.042 175.328 -0.114 0.000 1.090 322 H CA 1.679 57.670 56.048 -0.095 0.000 1.332 322 H CB -0.064 29.565 29.762 -0.221 0.000 1.386 322 H HN -0.077 nan 8.280 nan 0.000 0.516 323 V N 0.007 119.744 119.914 -0.295 0.000 2.287 323 V HA -0.259 3.862 4.120 0.002 0.000 0.248 323 V C 2.583 178.595 176.094 -0.138 0.000 1.053 323 V CA 1.616 63.757 62.300 -0.265 0.000 1.027 323 V CB -0.562 31.189 31.823 -0.119 0.000 0.646 323 V HN 0.396 nan 8.190 nan 0.000 0.447 324 V N -0.307 119.607 119.914 -0.000 0.000 2.343 324 V HA -0.276 3.845 4.120 0.002 0.000 0.247 324 V C 2.375 178.485 176.094 0.027 0.000 1.051 324 V CA 2.065 64.409 62.300 0.073 0.000 1.036 324 V CB -0.695 31.288 31.823 0.267 0.000 0.654 324 V HN 0.601 nan 8.190 nan 0.000 0.451 325 E N -0.200 120.030 120.200 0.050 0.000 2.058 325 E HA -0.217 4.134 4.350 0.002 0.000 0.194 325 E C 2.523 179.067 176.600 -0.093 0.000 0.997 325 E CA 1.117 57.513 56.400 -0.008 0.000 0.801 325 E CB -0.139 29.595 29.700 0.056 0.000 0.746 325 E HN 0.372 nan 8.360 nan 0.000 0.450 326 R N 0.764 121.149 120.500 -0.191 0.000 2.096 326 R HA -0.104 4.237 4.340 0.002 0.000 0.235 326 R C 2.188 178.423 176.300 -0.110 0.000 1.127 326 R CA 1.116 57.108 56.100 -0.180 0.000 0.968 326 R CB -0.633 29.500 30.300 -0.279 0.000 0.861 326 R HN 0.391 nan 8.270 nan 0.000 0.440 327 Q N 0.365 120.107 119.800 -0.097 0.000 2.061 327 Q HA -0.078 4.263 4.340 0.002 0.000 0.204 327 Q C 2.263 178.226 176.000 -0.061 0.000 0.984 327 Q CA 1.265 57.028 55.803 -0.066 0.000 0.846 327 Q CB -0.216 28.491 28.738 -0.051 0.000 0.902 327 Q HN 0.285 nan 8.270 nan 0.000 0.421 328 L N 0.020 121.202 121.223 -0.067 0.000 2.191 328 L HA -0.148 4.193 4.340 0.002 0.000 0.212 328 L C 2.187 179.019 176.870 -0.062 0.000 1.103 328 L CA 0.753 55.550 54.840 -0.072 0.000 0.769 328 L CB -0.435 41.566 42.059 -0.095 0.000 0.908 328 L HN 0.182 nan 8.230 nan 0.000 0.438 329 A N -0.498 122.287 122.820 -0.060 0.000 2.235 329 A HA 0.278 4.599 4.320 0.002 0.000 0.208 329 A C 1.741 179.301 177.584 -0.040 0.000 1.172 329 A CA 0.779 52.787 52.037 -0.047 0.000 0.786 329 A CB -0.416 18.558 19.000 -0.044 0.000 0.804 329 A HN 0.533 nan 8.150 nan 0.000 0.479 330 G N -0.772 108.002 108.800 -0.043 0.000 2.157 330 G HA2 -0.245 3.716 3.960 0.002 0.000 0.239 330 G HA3 -0.245 3.716 3.960 0.002 0.000 0.239 330 G C -0.016 174.864 174.900 -0.033 0.000 0.982 330 G CA 0.302 45.381 45.100 -0.035 0.000 0.650 330 G HN 0.697 nan 8.290 nan 0.000 0.527 331 E N 0.662 120.838 120.200 -0.040 0.000 2.384 331 E HA 0.470 4.821 4.350 0.002 0.000 0.266 331 E C 1.645 178.223 176.600 -0.035 0.000 1.012 331 E CA 0.590 56.968 56.400 -0.037 0.000 0.901 331 E CB 0.426 30.098 29.700 -0.047 0.000 0.967 331 E HN 0.405 nan 8.360 nan 0.000 0.435 332 T N 0.480 115.017 114.554 -0.027 0.000 3.003 332 T HA 0.105 4.456 4.350 0.002 0.000 0.261 332 T C 0.295 174.981 174.700 -0.024 0.000 1.003 332 T CA -0.488 61.597 62.100 -0.025 0.000 0.917 332 T CB 0.124 68.981 68.868 -0.018 0.000 1.084 332 T HN 0.256 nan 8.240 nan 0.000 0.522 333 N N 1.320 120.004 118.700 -0.026 0.000 2.707 333 N HA 0.390 5.131 4.740 0.002 0.000 0.235 333 N C -0.154 175.332 175.510 -0.041 0.000 1.028 333 N CA -0.713 52.318 53.050 -0.031 0.000 0.906 333 N CB 0.398 38.868 38.487 -0.030 0.000 1.131 333 N HN 0.307 nan 8.380 nan 0.000 0.509 334 L N 3.430 124.626 121.223 -0.045 0.000 2.910 334 L HA 0.328 4.669 4.340 0.002 0.000 0.252 334 L C 1.479 178.306 176.870 -0.072 0.000 1.195 334 L CA -0.051 54.756 54.840 -0.054 0.000 1.003 334 L CB 0.128 42.155 42.059 -0.052 0.000 1.328 334 L HN 0.492 nan 8.230 nan 0.000 0.540 335 I N 0.668 121.191 120.570 -0.078 0.000 2.163 335 I HA -0.300 3.871 4.170 0.002 0.000 0.243 335 I C 2.758 178.765 176.117 -0.184 0.000 1.085 335 I CA 1.576 62.821 61.300 -0.091 0.000 1.347 335 I CB -0.175 37.785 38.000 -0.068 0.000 1.044 335 I HN 0.354 nan 8.210 nan 0.000 0.408 336 A N 0.476 123.132 122.820 -0.274 0.000 1.902 336 A HA -0.219 4.102 4.320 0.002 0.000 0.217 336 A C 2.130 179.217 177.584 -0.829 0.000 1.181 336 A CA 1.780 53.465 52.037 -0.587 0.000 0.623 336 A CB -0.514 18.150 19.000 -0.559 0.000 0.818 336 A HN 0.369 nan 8.150 nan 0.000 0.443 337 E N -0.383 119.603 120.200 -0.357 0.000 2.110 337 E HA -0.090 4.261 4.350 0.002 0.000 0.193 337 E C 1.939 178.600 176.600 0.102 0.000 0.988 337 E CA 1.151 57.550 56.400 -0.002 0.000 0.804 337 E CB -0.380 29.379 29.700 0.100 0.000 0.745 337 E HN 0.327 nan 8.360 nan 0.000 0.458 338 V N 0.287 120.196 119.914 -0.008 0.000 2.343 338 V HA -0.338 3.783 4.120 0.002 0.000 0.247 338 V C 2.274 178.391 176.094 0.038 0.000 1.051 338 V CA 1.688 64.009 62.300 0.035 0.000 1.036 338 V CB -0.471 31.354 31.823 0.003 0.000 0.654 338 V HN 0.467 nan 8.190 nan 0.000 0.451 339 C N -0.426 118.837 119.300 -0.062 0.000 2.413 339 C HA -0.152 4.309 4.460 0.002 0.000 0.276 339 C C 2.524 177.593 174.990 0.132 0.000 1.236 339 C CA 0.679 59.680 59.018 -0.027 0.000 1.735 339 C CB -1.289 26.380 27.740 -0.117 0.000 2.031 339 C HN 0.527 nan 8.230 nan 0.000 0.474 340 F N 1.927 121.919 119.950 0.070 0.000 2.102 340 F HA -0.089 4.439 4.527 0.002 0.000 0.298 340 F C 2.573 178.382 175.800 0.015 0.000 1.105 340 F CA 1.081 59.085 58.000 0.007 0.000 1.239 340 F CB -1.718 37.270 39.000 -0.019 0.000 0.991 340 F HN 0.198 nan 8.300 nan 0.000 0.474 341 A N -0.107 122.965 122.820 0.420 0.000 1.883 341 A HA -0.257 4.064 4.320 0.002 0.000 0.217 341 A C 2.339 180.045 177.584 0.203 0.000 1.186 341 A CA 2.110 54.384 52.037 0.395 0.000 0.624 341 A CB -0.816 18.420 19.000 0.393 0.000 0.822 341 A HN 0.368 nan 8.150 nan 0.000 0.444 342 K N -0.682 119.807 120.400 0.148 0.000 2.025 342 K HA -0.163 4.158 4.320 0.002 0.000 0.207 342 K C 1.761 178.397 176.600 0.061 0.000 1.049 342 K CA 1.552 57.889 56.287 0.083 0.000 0.933 342 K CB -0.215 32.310 32.500 0.042 0.000 0.714 342 K HN 0.385 nan 8.250 nan 0.000 0.438 343 N N 0.184 118.924 118.700 0.067 0.000 2.166 343 N HA -0.112 4.629 4.740 0.002 0.000 0.186 343 N C 1.582 177.104 175.510 0.020 0.000 1.019 343 N CA 1.730 54.805 53.050 0.042 0.000 0.856 343 N CB -0.593 37.932 38.487 0.063 0.000 0.993 343 N HN 0.240 nan 8.380 nan 0.000 0.426 344 T N 0.448 115.009 114.554 0.012 0.000 2.777 344 T HA 0.001 4.352 4.350 0.002 0.000 0.266 344 T C 1.932 176.637 174.700 0.008 0.000 1.040 344 T CA 1.277 63.355 62.100 -0.038 0.000 1.141 344 T CB -0.310 68.483 68.868 -0.124 0.000 0.868 344 T HN 0.325 nan 8.240 nan 0.000 0.444 345 A N 0.890 123.748 122.820 0.062 0.000 1.898 345 A HA -0.005 4.316 4.320 0.002 0.000 0.216 345 A C 2.566 180.191 177.584 0.068 0.000 1.181 345 A CA 1.094 53.194 52.037 0.106 0.000 0.620 345 A CB -0.961 18.143 19.000 0.175 0.000 0.819 345 A HN 0.335 nan 8.150 nan 0.000 0.442 346 V N 0.112 120.048 119.914 0.037 0.000 2.295 346 V HA -0.283 3.838 4.120 0.002 0.000 0.246 346 V C 2.554 178.665 176.094 0.027 0.000 1.049 346 V CA 2.366 64.674 62.300 0.014 0.000 1.024 346 V CB -0.666 31.151 31.823 -0.010 0.000 0.648 346 V HN 0.786 nan 8.190 nan 0.000 0.447 347 E N 0.116 120.331 120.200 0.025 0.000 2.085 347 E HA -0.253 4.098 4.350 0.002 0.000 0.194 347 E C 2.226 178.872 176.600 0.076 0.000 0.994 347 E CA 1.504 57.927 56.400 0.038 0.000 0.801 347 E CB -0.221 29.479 29.700 0.001 0.000 0.743 347 E HN 0.565 nan 8.360 nan 0.000 0.453 348 A N 0.740 123.593 122.820 0.054 0.000 1.877 348 A HA -0.104 4.217 4.320 0.002 0.000 0.216 348 A C 2.441 180.124 177.584 0.165 0.000 1.186 348 A CA 1.841 53.927 52.037 0.081 0.000 0.620 348 A CB -1.242 17.788 19.000 0.049 0.000 0.822 348 A HN 0.462 nan 8.150 nan 0.000 0.443 349 G N -0.591 108.284 108.800 0.126 0.000 2.402 349 G HA2 -0.187 3.774 3.960 0.002 0.000 0.216 349 G HA3 -0.187 3.774 3.960 0.002 0.000 0.216 349 G C 1.423 176.392 174.900 0.115 0.000 1.162 349 G CA 0.944 46.115 45.100 0.117 0.000 0.777 349 G HN 0.649 nan 8.290 nan 0.000 0.539 350 E N -0.709 119.545 120.200 0.091 0.000 2.085 350 E HA -0.183 4.168 4.350 0.002 0.000 0.194 350 E C 2.067 178.758 176.600 0.152 0.000 0.994 350 E CA 0.957 57.397 56.400 0.067 0.000 0.801 350 E CB -0.230 29.489 29.700 0.032 0.000 0.743 350 E HN 0.639 nan 8.360 nan 0.000 0.453 351 W N 1.002 122.318 121.300 0.027 0.000 2.355 351 W HA -0.212 4.449 4.660 0.001 0.000 0.309 351 W C 2.136 178.693 176.519 0.063 0.000 1.206 351 W CA 1.301 58.672 57.345 0.043 0.000 1.284 351 W CB -0.223 29.253 29.460 0.027 0.000 1.145 351 W HN -0.187 nan 8.180 nan 0.000 0.502 352 V N 0.995 121.153 119.914 0.405 0.000 2.295 352 V HA -0.298 3.823 4.120 0.002 0.000 0.246 352 V C 2.428 178.589 176.094 0.112 0.000 1.049 352 V CA 2.144 64.614 62.300 0.284 0.000 1.024 352 V CB -1.712 30.284 31.823 0.289 0.000 0.648 352 V HN 0.319 nan 8.190 nan 0.000 0.447 353 A N 0.333 123.229 122.820 0.126 0.000 1.933 353 A HA -0.278 4.043 4.320 0.002 0.000 0.218 353 A C 2.065 179.755 177.584 0.177 0.000 1.175 353 A CA 2.303 54.426 52.037 0.144 0.000 0.628 353 A CB -0.808 18.277 19.000 0.141 0.000 0.814 353 A HN 0.611 nan 8.150 nan 0.000 0.444 354 N N -0.547 118.235 118.700 0.136 0.000 2.142 354 N HA -0.148 4.593 4.740 0.002 0.000 0.186 354 N C 1.852 177.285 175.510 -0.128 0.000 1.023 354 N CA 1.627 54.721 53.050 0.073 0.000 0.852 354 N CB -0.217 38.282 38.487 0.020 0.000 0.998 354 N HN 0.383 nan 8.380 nan 0.000 0.424 355 Q N -0.114 119.523 119.800 -0.271 0.000 2.167 355 Q HA 0.044 4.385 4.340 0.002 0.000 0.202 355 Q C 1.971 177.909 176.000 -0.103 0.000 0.970 355 Q CA 1.200 56.816 55.803 -0.312 0.000 0.855 355 Q CB -0.487 27.894 28.738 -0.595 0.000 0.911 355 Q HN 0.510 nan 8.270 nan 0.000 0.438 356 A N 0.397 123.207 122.820 -0.017 0.000 1.873 356 A HA -0.104 4.217 4.320 0.002 0.000 0.215 356 A C 2.449 180.096 177.584 0.104 0.000 1.186 356 A CA 1.337 53.432 52.037 0.097 0.000 0.616 356 A CB -0.707 18.362 19.000 0.116 0.000 0.823 356 A HN 0.187 nan 8.150 nan 0.000 0.442 357 V N -0.041 119.858 119.914 -0.025 0.000 2.324 357 V HA -0.326 3.795 4.120 0.002 0.000 0.250 357 V C 2.787 178.847 176.094 -0.057 0.000 1.060 357 V CA 2.526 64.762 62.300 -0.107 0.000 1.042 357 V CB -0.762 30.904 31.823 -0.263 0.000 0.650 357 V HN 0.705 nan 8.190 nan 0.000 0.450 358 Q N -0.229 119.528 119.800 -0.072 0.000 2.050 358 Q HA -0.144 4.197 4.340 0.002 0.000 0.202 358 Q C 2.036 178.031 176.000 -0.008 0.000 0.980 358 Q CA 1.861 57.625 55.803 -0.064 0.000 0.840 358 Q CB -0.428 28.252 28.738 -0.096 0.000 0.898 358 Q HN 0.616 nan 8.270 nan 0.000 0.424 359 L N -0.910 120.325 121.223 0.020 0.000 2.141 359 L HA -0.103 4.238 4.340 0.002 0.000 0.209 359 L C 1.778 178.656 176.870 0.014 0.000 1.094 359 L CA 0.647 55.515 54.840 0.048 0.000 0.763 359 L CB -0.273 41.821 42.059 0.058 0.000 0.908 359 L HN 0.246 nan 8.230 nan 0.000 0.437 360 F N -0.032 119.748 119.950 -0.284 0.000 2.365 360 F HA 0.007 4.535 4.527 0.002 0.000 0.300 360 F C 1.931 177.543 175.800 -0.313 0.000 1.090 360 F CA 0.921 58.503 58.000 -0.697 0.000 1.408 360 F CB -0.616 37.913 39.000 -0.784 0.000 1.060 360 F HN 0.208 nan 8.300 nan 0.000 0.534 361 G N 0.211 109.028 108.800 0.029 0.000 2.550 361 G HA2 -0.329 3.632 3.960 0.002 0.000 0.277 361 G HA3 -0.329 3.632 3.960 0.002 0.000 0.277 361 G C 1.292 176.196 174.900 0.006 0.000 1.190 361 G CA -0.046 45.074 45.100 0.034 0.000 0.971 361 G HN 0.552 nan 8.290 nan 0.000 0.559 362 G N -0.914 107.902 108.800 0.027 0.000 2.442 362 G HA2 -0.008 3.953 3.960 0.002 0.000 0.219 362 G HA3 -0.008 3.953 3.960 0.002 0.000 0.219 362 G C 1.840 176.761 174.900 0.035 0.000 1.141 362 G CA 2.411 47.526 45.100 0.025 0.000 0.763 362 G HN 1.040 nan 8.290 nan 0.000 0.554 363 M N 1.779 121.385 119.600 0.009 0.000 2.267 363 M HA 0.089 4.570 4.480 0.002 0.000 0.263 363 M C 2.310 178.518 176.300 -0.152 0.000 1.063 363 M CA 1.614 56.879 55.300 -0.058 0.000 1.090 363 M CB -0.585 31.931 32.600 -0.140 0.000 1.392 363 M HN 0.095 nan 8.290 nan 0.000 0.422 364 G N -2.016 106.694 108.800 -0.150 0.000 2.598 364 G HA2 -0.216 3.745 3.960 0.002 0.000 0.215 364 G HA3 -0.216 3.745 3.960 0.002 0.000 0.215 364 G C 1.030 175.847 174.900 -0.137 0.000 1.131 364 G CA 0.199 45.144 45.100 -0.258 0.000 0.785 364 G HN 0.567 nan 8.290 nan 0.000 0.539 365 Y N 0.471 120.659 120.300 -0.186 0.000 2.457 365 Y HA 0.436 4.986 4.550 0.002 0.000 0.263 365 Y C 0.899 176.733 175.900 -0.110 0.000 1.164 365 Y CA -0.473 57.538 58.100 -0.149 0.000 1.274 365 Y CB 0.313 38.703 38.460 -0.117 0.000 1.097 365 Y HN -0.041 nan 8.280 nan 0.000 0.523 366 M N -0.539 119.012 119.600 -0.082 0.000 2.300 366 M HA 0.342 4.823 4.480 0.002 0.000 0.348 366 M C 1.438 177.662 176.300 -0.126 0.000 1.151 366 M CA -0.220 55.028 55.300 -0.086 0.000 1.046 366 M CB 1.188 33.764 32.600 -0.040 0.000 1.647 366 M HN 0.177 nan 8.290 nan 0.000 0.451 367 A N 2.249 125.006 122.820 -0.106 0.000 2.076 367 A HA -0.171 4.150 4.320 0.002 0.000 0.220 367 A C 1.750 179.289 177.584 -0.076 0.000 1.160 367 A CA 1.906 53.894 52.037 -0.082 0.000 0.653 367 A CB -0.736 18.240 19.000 -0.040 0.000 0.801 367 A HN 0.924 nan 8.150 nan 0.000 0.455 368 E N -0.193 119.959 120.200 -0.080 0.000 2.347 368 E HA 0.006 4.357 4.350 0.002 0.000 0.196 368 E C 0.156 176.699 176.600 -0.095 0.000 1.008 368 E CA 0.715 57.067 56.400 -0.080 0.000 0.852 368 E CB -0.126 29.539 29.700 -0.059 0.000 0.783 368 E HN 0.384 nan 8.360 nan 0.000 0.505 369 S N 1.267 116.879 115.700 -0.146 0.000 2.499 369 S HA 0.033 4.504 4.470 0.002 0.000 0.279 369 S C 0.504 174.960 174.600 -0.239 0.000 1.219 369 S CA -0.536 57.520 58.200 -0.241 0.000 1.062 369 S CB 1.652 64.597 63.200 -0.425 0.000 0.978 369 S HN 0.297 nan 8.310 nan 0.000 0.489 370 E N 2.346 122.421 120.200 -0.209 0.000 2.160 370 E HA -0.163 4.188 4.350 0.002 0.000 0.195 370 E C 1.759 178.254 176.600 -0.175 0.000 0.991 370 E CA 1.487 57.803 56.400 -0.140 0.000 0.810 370 E CB -0.052 29.602 29.700 -0.077 0.000 0.742 370 E HN 0.675 nan 8.360 nan 0.000 0.466 371 V N -0.540 119.167 119.914 -0.345 0.000 2.720 371 V HA -0.178 3.943 4.120 0.002 0.000 0.256 371 V C 2.245 178.235 176.094 -0.173 0.000 1.082 371 V CA 1.982 64.106 62.300 -0.293 0.000 1.101 371 V CB -0.409 31.099 31.823 -0.525 0.000 0.693 371 V HN 0.214 nan 8.190 nan 0.000 0.479 372 E N 1.501 121.577 120.200 -0.205 0.000 2.077 372 E HA -0.271 4.080 4.350 0.002 0.000 0.193 372 E C 2.431 179.019 176.600 -0.020 0.000 0.989 372 E CA 1.833 58.156 56.400 -0.129 0.000 0.800 372 E CB -0.228 29.366 29.700 -0.176 0.000 0.746 372 E HN 0.691 nan 8.360 nan 0.000 0.452 373 R N -0.117 120.369 120.500 -0.024 0.000 2.075 373 R HA -0.102 4.239 4.340 0.002 0.000 0.232 373 R C 2.410 178.750 176.300 0.067 0.000 1.126 373 R CA 1.135 57.253 56.100 0.029 0.000 0.963 373 R CB 0.014 30.332 30.300 0.030 0.000 0.858 373 R HN 0.170 nan 8.270 nan 0.000 0.435 374 Q N -0.415 119.419 119.800 0.056 0.000 2.084 374 Q HA -0.231 4.110 4.340 0.002 0.000 0.202 374 Q C 1.824 177.879 176.000 0.093 0.000 0.978 374 Q CA 1.546 57.399 55.803 0.083 0.000 0.844 374 Q CB -0.486 28.292 28.738 0.066 0.000 0.898 374 Q HN 0.449 nan 8.270 nan 0.000 0.426 375 Y N 1.618 121.901 120.300 -0.028 0.000 2.097 375 Y HA -0.225 4.326 4.550 0.002 0.000 0.282 375 Y C 2.399 178.285 175.900 -0.023 0.000 1.152 375 Y CA 1.771 59.854 58.100 -0.029 0.000 1.136 375 Y CB -0.064 38.367 38.460 -0.049 0.000 0.975 375 Y HN -0.017 nan 8.280 nan 0.000 0.498 376 R N -0.093 120.435 120.500 0.046 0.000 2.081 376 R HA -0.161 4.180 4.340 0.002 0.000 0.235 376 R C 1.748 178.004 176.300 -0.073 0.000 1.131 376 R CA 1.597 57.673 56.100 -0.040 0.000 0.960 376 R CB -0.364 29.957 30.300 0.034 0.000 0.856 376 R HN 0.377 nan 8.270 nan 0.000 0.436 377 D N 0.323 120.734 120.400 0.017 0.000 2.144 377 D HA -0.142 4.499 4.640 0.002 0.000 0.200 377 D C 1.683 177.964 176.300 -0.032 0.000 0.978 377 D CA 0.986 55.038 54.000 0.086 0.000 0.833 377 D CB -0.075 40.878 40.800 0.255 0.000 0.961 377 D HN 0.027 nan 8.370 nan 0.000 0.470 378 M N 0.364 119.925 119.600 -0.065 0.000 2.213 378 M HA -0.081 4.400 4.480 0.002 0.000 0.263 378 M C 1.758 177.944 176.300 -0.189 0.000 1.062 378 M CA 1.179 56.418 55.300 -0.100 0.000 1.105 378 M CB 0.014 32.559 32.600 -0.092 0.000 1.385 378 M HN -0.249 nan 8.290 nan 0.000 0.417 379 R N 0.158 120.503 120.500 -0.258 0.000 2.189 379 R HA 0.028 4.369 4.340 0.002 0.000 0.218 379 R C 1.857 177.993 176.300 -0.275 0.000 1.074 379 R CA 0.913 56.851 56.100 -0.269 0.000 0.991 379 R CB -0.985 29.135 30.300 -0.299 0.000 0.883 379 R HN 0.492 nan 8.270 nan 0.000 0.457 380 I N 0.178 120.528 120.570 -0.366 0.000 2.493 380 I HA -0.187 3.984 4.170 0.002 0.000 0.254 380 I C 1.273 177.136 176.117 -0.423 0.000 1.160 380 I CA 1.185 62.190 61.300 -0.493 0.000 1.445 380 I CB -0.174 37.294 38.000 -0.886 0.000 1.086 380 I HN 0.257 nan 8.210 nan 0.000 0.433 381 L N 0.224 121.251 121.223 -0.328 0.000 2.141 381 L HA -0.074 4.267 4.340 0.002 0.000 0.209 381 L C 2.359 179.133 176.870 -0.159 0.000 1.094 381 L CA 1.224 55.930 54.840 -0.223 0.000 0.763 381 L CB -0.977 41.003 42.059 -0.132 0.000 0.908 381 L HN 0.280 nan 8.230 nan 0.000 0.437 382 G N -0.649 108.063 108.800 -0.147 0.000 2.848 382 G HA2 0.037 3.998 3.960 0.002 0.000 0.208 382 G HA3 0.037 3.998 3.960 0.002 0.000 0.208 382 G C 1.418 176.245 174.900 -0.121 0.000 1.152 382 G CA 0.079 45.114 45.100 -0.109 0.000 0.789 382 G HN 0.288 nan 8.290 nan 0.000 0.531 383 I N 0.253 120.723 120.570 -0.167 0.000 2.947 383 I HA 0.222 4.393 4.170 0.002 0.000 0.263 383 I C 1.925 177.944 176.117 -0.164 0.000 1.130 383 I CA 0.102 61.302 61.300 -0.168 0.000 1.448 383 I CB -0.072 37.799 38.000 -0.214 0.000 1.222 383 I HN 0.089 nan 8.210 nan 0.000 0.453 384 G N -0.085 108.596 108.800 -0.198 0.000 2.539 384 G HA2 0.371 4.332 3.960 0.002 0.000 0.258 384 G HA3 0.371 4.332 3.960 0.002 0.000 0.258 384 G C 0.919 175.753 174.900 -0.109 0.000 1.202 384 G CA 0.287 45.297 45.100 -0.149 0.000 0.851 384 G HN 0.586 nan 8.290 nan 0.000 0.556 385 G N -1.080 107.668 108.800 -0.087 0.000 2.249 385 G HA2 0.351 4.312 3.960 0.002 0.000 0.273 385 G HA3 0.351 4.312 3.960 0.002 0.000 0.273 385 G C 0.948 175.682 174.900 -0.277 0.000 1.036 385 G CA 0.912 45.918 45.100 -0.156 0.000 0.824 385 G HN 2.728 nan 8.290 nan 0.000 0.504 386 G N -1.465 107.189 108.800 -0.243 0.000 3.421 386 G HA2 0.444 4.405 3.960 0.002 0.000 0.686 386 G HA3 0.444 4.405 3.960 0.002 0.000 0.686 386 G C 0.287 175.110 174.900 -0.128 0.000 1.056 386 G CA 0.362 45.332 45.100 -0.217 0.000 0.891 386 G HN 2.404 nan 8.290 nan 0.000 0.514 387 T N 0.595 115.095 114.554 -0.090 0.000 2.855 387 T HA 0.444 4.795 4.350 0.002 0.000 0.314 387 T C 1.938 176.607 174.700 -0.051 0.000 1.077 387 T CA 0.971 63.029 62.100 -0.070 0.000 1.095 387 T CB 0.927 69.764 68.868 -0.051 0.000 0.987 387 T HN 1.001 nan 8.240 nan 0.000 0.546 388 T N 1.841 116.370 114.554 -0.042 0.000 2.653 388 T HA -0.160 4.191 4.350 0.002 0.000 0.268 388 T C 1.784 176.482 174.700 -0.003 0.000 1.035 388 T CA 2.150 64.239 62.100 -0.019 0.000 1.154 388 T CB -0.465 68.392 68.868 -0.017 0.000 0.862 388 T HN 0.781 nan 8.240 nan 0.000 0.441 389 E N 0.528 120.725 120.200 -0.004 0.000 2.106 389 E HA 0.013 4.364 4.350 0.002 0.000 0.192 389 E C 2.220 178.828 176.600 0.014 0.000 0.984 389 E CA 0.481 56.887 56.400 0.009 0.000 0.806 389 E CB -0.309 29.395 29.700 0.007 0.000 0.750 389 E HN 0.336 nan 8.360 nan 0.000 0.458 390 I N 0.491 121.062 120.570 0.001 0.000 2.226 390 I HA -0.228 3.943 4.170 0.002 0.000 0.245 390 I C 2.093 178.209 176.117 -0.002 0.000 1.100 390 I CA 1.315 62.616 61.300 0.002 0.000 1.374 390 I CB -0.764 37.226 38.000 -0.016 0.000 1.057 390 I HN 0.180 nan 8.210 nan 0.000 0.413 391 L N -0.266 120.949 121.223 -0.013 0.000 2.156 391 L HA -0.146 4.195 4.340 0.002 0.000 0.208 391 L C 2.477 179.361 176.870 0.023 0.000 1.095 391 L CA 1.045 55.878 54.840 -0.011 0.000 0.770 391 L CB -0.808 41.240 42.059 -0.018 0.000 0.914 391 L HN 0.194 nan 8.230 nan 0.000 0.439 392 T N -0.956 113.625 114.554 0.045 0.000 2.777 392 T HA -0.142 4.209 4.350 0.002 0.000 0.266 392 T C 2.178 176.923 174.700 0.075 0.000 1.040 392 T CA 1.642 63.789 62.100 0.079 0.000 1.141 392 T CB -0.014 68.896 68.868 0.070 0.000 0.868 392 T HN 0.245 nan 8.240 nan 0.000 0.444 393 S N 1.246 116.979 115.700 0.054 0.000 2.368 393 S HA -0.023 4.448 4.470 0.002 0.000 0.224 393 S C 1.911 176.539 174.600 0.046 0.000 1.029 393 S CA 0.589 58.823 58.200 0.057 0.000 0.988 393 S CB -0.453 62.778 63.200 0.051 0.000 0.838 393 S HN 0.238 nan 8.310 nan 0.000 0.462 394 L N 2.151 123.390 121.223 0.027 0.000 2.046 394 L HA -0.035 4.306 4.340 0.002 0.000 0.208 394 L C 2.370 179.225 176.870 -0.026 0.000 1.077 394 L CA 1.908 56.752 54.840 0.007 0.000 0.747 394 L CB -1.235 40.821 42.059 -0.005 0.000 0.896 394 L HN 0.244 nan 8.230 nan 0.000 0.432 395 A N -0.379 122.422 122.820 -0.032 0.000 1.873 395 A HA -0.228 4.093 4.320 0.002 0.000 0.218 395 A C 2.479 180.042 177.584 -0.034 0.000 1.193 395 A CA 2.452 54.444 52.037 -0.075 0.000 0.629 395 A CB -1.364 17.657 19.000 0.036 0.000 0.826 395 A HN 0.599 nan 8.150 nan 0.000 0.447 396 A N -0.482 122.372 122.820 0.056 0.000 1.883 396 A HA -0.207 4.114 4.320 0.002 0.000 0.217 396 A C 2.168 179.763 177.584 0.019 0.000 1.186 396 A CA 2.159 54.256 52.037 0.100 0.000 0.624 396 A CB -0.525 18.573 19.000 0.164 0.000 0.822 396 A HN 0.588 nan 8.150 nan 0.000 0.444 397 K N -0.902 119.508 120.400 0.016 0.000 2.032 397 K HA -0.159 4.162 4.320 0.002 0.000 0.209 397 K C 2.003 178.573 176.600 -0.050 0.000 1.048 397 K CA 1.979 58.269 56.287 0.004 0.000 0.927 397 K CB -0.387 32.127 32.500 0.022 0.000 0.712 397 K HN 0.474 nan 8.250 nan 0.000 0.441 398 T N 1.806 116.310 114.554 -0.083 0.000 2.788 398 T HA -0.086 4.265 4.350 0.002 0.000 0.268 398 T C 1.686 176.276 174.700 -0.184 0.000 1.044 398 T CA 1.124 63.156 62.100 -0.114 0.000 1.139 398 T CB -0.066 68.723 68.868 -0.130 0.000 0.867 398 T HN 0.190 nan 8.240 nan 0.000 0.454 399 L N 0.543 121.581 121.223 -0.308 0.000 2.551 399 L HA 0.197 4.538 4.340 0.002 0.000 0.228 399 L C 1.897 178.413 176.870 -0.589 0.000 1.153 399 L CA 0.424 54.911 54.840 -0.589 0.000 0.851 399 L CB -0.634 40.759 42.059 -1.110 0.000 0.959 399 L HN 0.508 nan 8.230 nan 0.000 0.451 400 G N -0.704 107.938 108.800 -0.262 0.000 2.147 400 G HA2 -0.297 3.664 3.960 0.002 0.000 0.244 400 G HA3 -0.297 3.664 3.960 0.002 0.000 0.244 400 G C 0.224 175.209 174.900 0.142 0.000 1.005 400 G CA -0.194 44.873 45.100 -0.055 0.000 0.713 400 G HN 0.235 nan 8.290 nan 0.000 0.515 401 F N 0.599 120.571 119.950 0.038 0.000 2.713 401 F HA 0.313 4.841 4.527 0.002 0.000 0.294 401 F C 1.860 177.680 175.800 0.033 0.000 1.152 401 F CA -0.175 57.848 58.000 0.038 0.000 1.385 401 F CB 0.154 39.182 39.000 0.047 0.000 0.981 401 F HN 0.414 nan 8.300 nan 0.000 0.514 402 Q N -0.472 119.440 119.800 0.188 0.000 2.194 402 Q HA 0.220 4.561 4.340 0.002 0.000 0.214 402 Q C 0.369 176.423 176.000 0.091 0.000 0.838 402 Q CA -0.018 55.856 55.803 0.118 0.000 0.972 402 Q CB 0.762 29.553 28.738 0.088 0.000 1.131 402 Q HN 0.312 nan 8.270 nan 0.000 0.498 403 S N 0.000 115.761 115.700 0.102 0.000 2.498 403 S HA 0.000 4.471 4.470 0.002 0.000 0.327 403 S CA 0.000 58.244 58.200 0.074 0.000 1.107 403 S CB 0.000 63.235 63.200 0.058 0.000 0.593 403 S HN 0.000 nan 8.310 nan 0.000 0.517