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 3e4q_1_B DATA FIRST_RESID 55 DATA SEQUENCE AGLAGQSRID ASLKASLLRA VVERQRALPL VLADDAAIRG ALLSPDRPSL DATA SEQUENCE DRINRKLEAL ATSAEAAVIY LIDRSGVAVA ASNWQEPTSF VGNDYAFRDY DATA SEQUENCE FRLAVRDGMA EHFAMGTVSK RPGLYISRRV DGPGGPLGVI VAKLEFDGVE DATA SEQUENCE ADWQASGKPA YVTDRRGIVL ITSLPSWRFM TTKPIAEDRL APIRESLQFG DATA SEQUENCE DAPLLPLPFR KIEARPDGSS TLDALLPGDS TAAFLRVETM VPSTNWRLEQ DATA SEQUENCE LSPL 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 55 A HA 0.000 nan 4.320 nan 0.000 0.244 55 A C 0.000 177.579 177.584 -0.009 0.000 1.274 55 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 55 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 56 G N -0.594 108.200 108.800 -0.011 0.000 2.833 56 G HA2 0.278 4.220 3.960 -0.030 0.000 0.210 56 G HA3 0.278 4.220 3.960 -0.030 0.000 0.210 56 G C 1.119 176.012 174.900 -0.012 0.000 1.139 56 G CA 0.638 45.732 45.100 -0.011 0.000 0.771 56 G HN 0.350 nan 8.290 nan 0.000 0.535 57 L N 0.621 121.836 121.223 -0.012 0.000 2.313 57 L HA 0.115 4.437 4.340 -0.030 0.000 0.214 57 L C 3.137 180.000 176.870 -0.012 0.000 1.119 57 L CA 0.688 55.520 54.840 -0.013 0.000 0.809 57 L CB -0.111 41.941 42.059 -0.012 0.000 0.933 57 L HN 0.302 nan 8.230 nan 0.000 0.449 58 A N 0.435 123.249 122.820 -0.011 0.000 1.859 58 A HA -0.234 4.069 4.320 -0.030 0.000 0.218 58 A C 2.293 179.868 177.584 -0.016 0.000 1.209 58 A CA 2.141 54.172 52.037 -0.011 0.000 0.639 58 A CB -1.393 17.602 19.000 -0.009 0.000 0.835 58 A HN 0.440 nan 8.150 nan 0.000 0.450 59 G N -0.939 107.852 108.800 -0.014 0.000 2.402 59 G HA2 -0.219 3.723 3.960 -0.030 0.000 0.216 59 G HA3 -0.219 3.723 3.960 -0.030 0.000 0.216 59 G C 1.605 176.494 174.900 -0.019 0.000 1.162 59 G CA 1.423 46.514 45.100 -0.015 0.000 0.777 59 G HN 0.709 nan 8.290 nan 0.000 0.539 60 Q N 1.092 120.881 119.800 -0.017 0.000 2.096 60 Q HA -0.095 4.227 4.340 -0.030 0.000 0.204 60 Q C 2.404 178.388 176.000 -0.026 0.000 0.982 60 Q CA 2.504 58.296 55.803 -0.019 0.000 0.850 60 Q CB -0.634 28.095 28.738 -0.016 0.000 0.901 60 Q HN 0.325 nan 8.270 nan 0.000 0.422 61 S N -0.138 115.545 115.700 -0.028 0.000 2.428 61 S HA -0.001 4.451 4.470 -0.030 0.000 0.230 61 S C 1.738 176.306 174.600 -0.053 0.000 1.014 61 S CA 0.793 58.969 58.200 -0.040 0.000 0.957 61 S CB -0.215 62.967 63.200 -0.030 0.000 0.784 61 S HN 0.370 nan 8.310 nan 0.000 0.499 62 R N 1.097 121.573 120.500 -0.041 0.000 2.189 62 R HA 0.056 4.378 4.340 -0.030 0.000 0.218 62 R C 2.013 178.287 176.300 -0.043 0.000 1.074 62 R CA 0.934 57.008 56.100 -0.043 0.000 0.991 62 R CB -0.154 30.129 30.300 -0.029 0.000 0.883 62 R HN 0.553 nan 8.270 nan 0.000 0.457 63 I N -3.698 116.850 120.570 -0.038 0.000 3.081 63 I HA 0.040 4.193 4.170 -0.030 0.000 0.274 63 I C 0.870 176.961 176.117 -0.044 0.000 1.178 63 I CA 0.602 61.882 61.300 -0.033 0.000 1.460 63 I CB -0.413 37.574 38.000 -0.021 0.000 1.137 63 I HN -0.169 nan 8.210 nan 0.000 0.443 64 D N 2.658 123.026 120.400 -0.054 0.000 2.126 64 D HA -0.190 4.432 4.640 -0.030 0.000 0.190 64 D C 2.405 178.633 176.300 -0.120 0.000 1.001 64 D CA 2.417 56.373 54.000 -0.074 0.000 0.841 64 D CB -0.068 40.687 40.800 -0.075 0.000 0.949 64 D HN 0.477 nan 8.370 nan 0.000 0.446 65 A N -0.061 122.678 122.820 -0.135 0.000 1.940 65 A HA -0.175 4.127 4.320 -0.030 0.000 0.219 65 A C 2.298 179.807 177.584 -0.125 0.000 1.176 65 A CA 1.887 53.818 52.037 -0.177 0.000 0.631 65 A CB -0.539 18.363 19.000 -0.163 0.000 0.814 65 A HN 0.167 nan 8.150 nan 0.000 0.446 66 S N -0.507 115.149 115.700 -0.072 0.000 2.406 66 S HA 0.012 4.464 4.470 -0.030 0.000 0.228 66 S C 1.787 176.379 174.600 -0.015 0.000 1.020 66 S CA 0.945 59.123 58.200 -0.036 0.000 0.965 66 S CB -0.350 62.836 63.200 -0.023 0.000 0.798 66 S HN 0.505 nan 8.310 nan 0.000 0.488 67 L N 1.312 122.523 121.223 -0.020 0.000 2.012 67 L HA -0.169 4.153 4.340 -0.030 0.000 0.210 67 L C 2.452 179.344 176.870 0.036 0.000 1.073 67 L CA 1.345 56.190 54.840 0.008 0.000 0.748 67 L CB -0.333 41.724 42.059 -0.003 0.000 0.891 67 L HN 0.263 nan 8.230 nan 0.000 0.431 68 K N -0.432 119.943 120.400 -0.042 0.000 2.002 68 K HA -0.157 4.145 4.320 -0.030 0.000 0.209 68 K C 2.185 178.873 176.600 0.146 0.000 1.048 68 K CA 1.365 57.635 56.287 -0.029 0.000 0.930 68 K CB -0.319 31.827 32.500 -0.590 0.000 0.714 68 K HN 0.290 nan 8.250 nan 0.000 0.438 69 A N 1.205 124.046 122.820 0.036 0.000 1.883 69 A HA -0.237 4.065 4.320 -0.030 0.000 0.217 69 A C 2.304 179.974 177.584 0.143 0.000 1.186 69 A CA 2.220 54.319 52.037 0.102 0.000 0.624 69 A CB -0.912 18.110 19.000 0.037 0.000 0.822 69 A HN 0.286 nan 8.150 nan 0.000 0.444 70 S N -0.755 115.005 115.700 0.099 0.000 2.359 70 S HA -0.200 4.252 4.470 -0.030 0.000 0.223 70 S C 1.957 176.630 174.600 0.121 0.000 1.039 70 S CA 1.759 60.014 58.200 0.090 0.000 1.042 70 S CB -0.523 62.715 63.200 0.063 0.000 0.915 70 S HN 0.590 nan 8.310 nan 0.000 0.439 71 L N 1.158 122.478 121.223 0.161 0.000 2.042 71 L HA -0.009 4.313 4.340 -0.030 0.000 0.210 71 L C 2.106 179.090 176.870 0.189 0.000 1.076 71 L CA 1.729 56.673 54.840 0.174 0.000 0.749 71 L CB -0.656 41.542 42.059 0.231 0.000 0.893 71 L HN 0.440 nan 8.230 nan 0.000 0.432 72 L N -0.359 121.019 121.223 0.259 0.000 2.156 72 L HA -0.120 4.202 4.340 -0.030 0.000 0.208 72 L C 2.719 179.723 176.870 0.223 0.000 1.095 72 L CA 1.666 56.670 54.840 0.274 0.000 0.770 72 L CB -0.800 41.486 42.059 0.379 0.000 0.914 72 L HN 0.396 nan 8.230 nan 0.000 0.439 73 R N 0.036 120.635 120.500 0.165 0.000 2.082 73 R HA -0.193 4.130 4.340 -0.030 0.000 0.234 73 R C 2.072 178.428 176.300 0.093 0.000 1.136 73 R CA 1.836 57.998 56.100 0.104 0.000 0.935 73 R CB -0.691 29.653 30.300 0.072 0.000 0.842 73 R HN 0.422 nan 8.270 nan 0.000 0.430 74 A N 0.667 123.541 122.820 0.090 0.000 1.933 74 A HA -0.089 4.213 4.320 -0.030 0.000 0.218 74 A C 2.395 180.024 177.584 0.075 0.000 1.175 74 A CA 1.641 53.719 52.037 0.069 0.000 0.628 74 A CB -0.561 18.474 19.000 0.059 0.000 0.814 74 A HN 0.276 nan 8.150 nan 0.000 0.444 75 V N -0.324 119.654 119.914 0.106 0.000 2.427 75 V HA -0.206 3.896 4.120 -0.030 0.000 0.248 75 V C 2.562 178.726 176.094 0.117 0.000 1.051 75 V CA 1.867 64.228 62.300 0.103 0.000 1.048 75 V CB -0.478 31.426 31.823 0.134 0.000 0.666 75 V HN 0.400 nan 8.190 nan 0.000 0.456 76 V N -0.237 119.780 119.914 0.172 0.000 2.358 76 V HA -0.188 3.914 4.120 -0.030 0.000 0.246 76 V C 2.528 178.657 176.094 0.058 0.000 1.047 76 V CA 1.746 64.133 62.300 0.145 0.000 1.035 76 V CB -0.641 31.270 31.823 0.147 0.000 0.658 76 V HN 0.568 nan 8.190 nan 0.000 0.452 77 E N 0.152 120.378 120.200 0.043 0.000 2.110 77 E HA -0.217 4.115 4.350 -0.030 0.000 0.193 77 E C 2.328 178.935 176.600 0.012 0.000 0.988 77 E CA 0.816 57.228 56.400 0.019 0.000 0.804 77 E CB -0.385 29.326 29.700 0.018 0.000 0.745 77 E HN 0.433 nan 8.360 nan 0.000 0.458 78 R N 1.072 121.582 120.500 0.017 0.000 2.080 78 R HA -0.190 4.132 4.340 -0.030 0.000 0.236 78 R C 2.214 178.507 176.300 -0.010 0.000 1.137 78 R CA 1.633 57.735 56.100 0.003 0.000 0.943 78 R CB -0.177 30.124 30.300 0.002 0.000 0.846 78 R HN 0.058 nan 8.270 nan 0.000 0.431 79 Q N 0.794 120.586 119.800 -0.013 0.000 2.061 79 Q HA -0.112 4.211 4.340 -0.030 0.000 0.204 79 Q C 2.119 178.103 176.000 -0.025 0.000 0.984 79 Q CA 1.853 57.637 55.803 -0.031 0.000 0.846 79 Q CB -0.292 28.418 28.738 -0.047 0.000 0.902 79 Q HN 0.266 nan 8.270 nan 0.000 0.421 80 R N -0.782 119.711 120.500 -0.012 0.000 2.211 80 R HA -0.140 4.182 4.340 -0.030 0.000 0.240 80 R C 1.947 178.237 176.300 -0.018 0.000 1.144 80 R CA 0.949 57.041 56.100 -0.013 0.000 0.992 80 R CB -0.299 29.996 30.300 -0.008 0.000 0.869 80 R HN 0.306 nan 8.270 nan 0.000 0.462 81 A N 0.616 123.426 122.820 -0.017 0.000 1.968 81 A HA -0.094 4.208 4.320 -0.030 0.000 0.217 81 A C 1.995 179.566 177.584 -0.021 0.000 1.169 81 A CA 0.813 52.840 52.037 -0.016 0.000 0.638 81 A CB -0.267 18.725 19.000 -0.013 0.000 0.812 81 A HN 0.185 nan 8.150 nan 0.000 0.446 82 L N -0.299 120.908 121.223 -0.026 0.000 1.955 82 L HA -0.154 4.169 4.340 -0.030 0.000 0.213 82 L C -0.357 176.494 176.870 -0.032 0.000 1.072 82 L CA 1.957 56.779 54.840 -0.029 0.000 0.755 82 L CB -1.502 40.536 42.059 -0.035 0.000 0.888 82 L HN 0.201 nan 8.230 nan 0.000 0.432 83 P HA -0.240 nan 4.420 nan 0.000 0.216 83 P C 1.949 179.231 177.300 -0.031 0.000 1.154 83 P CA 1.488 64.563 63.100 -0.042 0.000 0.865 83 P CB -0.043 31.628 31.700 -0.047 0.000 0.789 84 L N -0.208 120.999 121.223 -0.026 0.000 1.978 84 L HA -0.194 4.129 4.340 -0.030 0.000 0.218 84 L C 2.139 178.998 176.870 -0.019 0.000 1.075 84 L CA 2.549 57.376 54.840 -0.021 0.000 0.767 84 L CB -0.818 41.231 42.059 -0.017 0.000 0.890 84 L HN -0.058 nan 8.230 nan 0.000 0.434 85 V N -2.171 117.731 119.914 -0.019 0.000 2.407 85 V HA -0.231 3.871 4.120 -0.030 0.000 0.245 85 V C 2.528 178.612 176.094 -0.017 0.000 1.041 85 V CA 1.178 63.468 62.300 -0.016 0.000 1.040 85 V CB -0.812 31.002 31.823 -0.015 0.000 0.671 85 V HN 0.372 nan 8.190 nan 0.000 0.455 86 L N 0.948 122.159 121.223 -0.020 0.000 2.079 86 L HA -0.123 4.199 4.340 -0.030 0.000 0.210 86 L C 2.940 179.798 176.870 -0.020 0.000 1.081 86 L CA 1.588 56.416 54.840 -0.021 0.000 0.752 86 L CB -0.874 41.171 42.059 -0.024 0.000 0.896 86 L HN 0.414 nan 8.230 nan 0.000 0.433 87 A N -0.390 122.416 122.820 -0.022 0.000 2.019 87 A HA -0.239 4.064 4.320 -0.030 0.000 0.219 87 A C 1.711 179.284 177.584 -0.017 0.000 1.164 87 A CA 2.074 54.098 52.037 -0.021 0.000 0.644 87 A CB -0.434 18.550 19.000 -0.025 0.000 0.805 87 A HN 0.348 nan 8.150 nan 0.000 0.449 88 D N -0.673 119.717 120.400 -0.016 0.000 2.339 88 D HA 0.105 4.728 4.640 -0.030 0.000 0.217 88 D C -0.026 176.266 176.300 -0.012 0.000 1.050 88 D CA 0.011 54.002 54.000 -0.014 0.000 0.856 88 D CB -0.067 40.726 40.800 -0.013 0.000 0.922 88 D HN 0.512 nan 8.370 nan 0.000 0.518 89 D N -0.356 120.036 120.400 -0.013 0.000 2.412 89 D HA 0.132 4.754 4.640 -0.030 0.000 0.257 89 D C 1.398 177.691 176.300 -0.011 0.000 1.217 89 D CA -0.037 53.955 54.000 -0.012 0.000 0.897 89 D CB 0.949 41.741 40.800 -0.014 0.000 1.132 89 D HN 0.064 nan 8.370 nan 0.000 0.493 90 A N 3.997 126.810 122.820 -0.011 0.000 1.997 90 A HA -0.193 4.109 4.320 -0.030 0.000 0.221 90 A C 2.114 179.692 177.584 -0.011 0.000 1.172 90 A CA 2.042 54.072 52.037 -0.010 0.000 0.645 90 A CB -0.690 18.305 19.000 -0.009 0.000 0.813 90 A HN 0.696 nan 8.150 nan 0.000 0.454 91 A N -0.171 122.641 122.820 -0.014 0.000 1.855 91 A HA 0.074 4.376 4.320 -0.030 0.000 0.213 91 A C 1.954 179.527 177.584 -0.017 0.000 1.195 91 A CA 1.289 53.316 52.037 -0.017 0.000 0.610 91 A CB -0.469 18.518 19.000 -0.021 0.000 0.837 91 A HN 0.349 nan 8.150 nan 0.000 0.444 92 I N 0.223 120.784 120.570 -0.016 0.000 2.113 92 I HA -0.286 3.866 4.170 -0.030 0.000 0.242 92 I C 2.517 178.631 176.117 -0.005 0.000 1.064 92 I CA 1.979 63.273 61.300 -0.010 0.000 1.320 92 I CB -1.322 36.672 38.000 -0.009 0.000 1.028 92 I HN 0.426 nan 8.210 nan 0.000 0.406 93 R N 0.449 120.945 120.500 -0.006 0.000 2.082 93 R HA -0.174 4.148 4.340 -0.030 0.000 0.234 93 R C 2.449 178.747 176.300 -0.003 0.000 1.136 93 R CA 1.950 58.048 56.100 -0.004 0.000 0.935 93 R CB -0.834 29.462 30.300 -0.006 0.000 0.842 93 R HN 0.442 nan 8.270 nan 0.000 0.430 94 G N 0.100 108.896 108.800 -0.006 0.000 2.574 94 G HA2 -0.390 3.553 3.960 -0.030 0.000 0.220 94 G HA3 -0.390 3.553 3.960 -0.030 0.000 0.220 94 G C 1.520 176.417 174.900 -0.006 0.000 1.173 94 G CA 1.351 46.447 45.100 -0.007 0.000 0.772 94 G HN 0.553 nan 8.290 nan 0.000 0.585 95 A N 0.381 123.196 122.820 -0.009 0.000 1.892 95 A HA -0.002 4.300 4.320 -0.030 0.000 0.218 95 A C 2.500 180.085 177.584 0.002 0.000 1.188 95 A CA 1.671 53.703 52.037 -0.008 0.000 0.631 95 A CB -0.450 18.542 19.000 -0.014 0.000 0.822 95 A HN 0.397 nan 8.150 nan 0.000 0.447 96 L N -1.012 120.217 121.223 0.009 0.000 2.156 96 L HA -0.120 4.203 4.340 -0.030 0.000 0.208 96 L C 2.504 179.383 176.870 0.015 0.000 1.095 96 L CA 0.701 55.552 54.840 0.018 0.000 0.770 96 L CB -0.482 41.591 42.059 0.024 0.000 0.914 96 L HN 0.386 nan 8.230 nan 0.000 0.439 97 L N -1.150 120.079 121.223 0.009 0.000 1.993 97 L HA -0.061 4.262 4.340 -0.030 0.000 0.206 97 L C 0.778 177.652 176.870 0.006 0.000 1.074 97 L CA 0.868 55.713 54.840 0.007 0.000 0.746 97 L CB -0.296 41.765 42.059 0.003 0.000 0.896 97 L HN 0.041 nan 8.230 nan 0.000 0.435 98 S N 0.821 116.523 115.700 0.003 0.000 2.516 98 S HA 0.397 4.849 4.470 -0.030 0.000 0.268 98 S C -2.462 172.137 174.600 -0.001 0.000 1.251 98 S CA -1.013 57.188 58.200 0.001 0.000 1.153 98 S CB 0.992 64.192 63.200 -0.001 0.000 1.009 98 S HN 0.004 nan 8.310 nan 0.000 0.479 99 P HA 0.523 nan 4.420 nan 0.000 0.294 99 P C -1.176 176.122 177.300 -0.004 0.000 1.294 99 P CA -0.379 62.719 63.100 -0.002 0.000 0.827 99 P CB 1.090 32.793 31.700 0.004 0.000 0.992 100 D N 1.039 121.432 120.400 -0.011 0.000 2.596 100 D HA 0.207 4.829 4.640 -0.030 0.000 0.262 100 D C 0.718 177.007 176.300 -0.019 0.000 1.210 100 D CA -0.869 53.125 54.000 -0.010 0.000 0.873 100 D CB 1.436 42.230 40.800 -0.010 0.000 1.408 100 D HN 0.132 nan 8.370 nan 0.000 0.441 101 R N -0.108 120.382 120.500 -0.016 0.000 2.094 101 R HA -0.094 4.229 4.340 -0.030 0.000 0.239 101 R C -0.814 175.460 176.300 -0.044 0.000 1.137 101 R CA 2.220 58.307 56.100 -0.023 0.000 0.943 101 R CB -1.177 29.118 30.300 -0.008 0.000 0.850 101 R HN 0.359 nan 8.270 nan 0.000 0.433 102 P HA 0.002 nan 4.420 nan 0.000 0.217 102 P C 1.052 178.315 177.300 -0.061 0.000 1.151 102 P CA 1.128 64.200 63.100 -0.047 0.000 0.828 102 P CB 0.067 31.750 31.700 -0.028 0.000 0.788 103 S N -0.107 115.563 115.700 -0.050 0.000 2.359 103 S HA -0.149 4.303 4.470 -0.030 0.000 0.222 103 S C 1.845 176.396 174.600 -0.082 0.000 1.038 103 S CA 1.250 59.418 58.200 -0.054 0.000 1.051 103 S CB -1.242 61.936 63.200 -0.037 0.000 0.944 103 S HN 0.118 nan 8.310 nan 0.000 0.433 104 L N 1.039 122.209 121.223 -0.088 0.000 2.201 104 L HA -0.133 4.189 4.340 -0.030 0.000 0.212 104 L C 2.361 179.092 176.870 -0.232 0.000 1.105 104 L CA 1.305 56.072 54.840 -0.122 0.000 0.775 104 L CB -0.636 41.372 42.059 -0.084 0.000 0.913 104 L HN 0.339 nan 8.230 nan 0.000 0.440 105 D N 0.392 120.650 120.400 -0.237 0.000 2.097 105 D HA -0.188 4.434 4.640 -0.030 0.000 0.197 105 D C 2.269 178.370 176.300 -0.332 0.000 0.984 105 D CA 1.322 55.097 54.000 -0.374 0.000 0.826 105 D CB 0.110 40.762 40.800 -0.246 0.000 0.973 105 D HN 0.050 nan 8.370 nan 0.000 0.460 106 R N -0.139 120.249 120.500 -0.187 0.000 2.117 106 R HA -0.102 4.220 4.340 -0.030 0.000 0.243 106 R C 2.192 178.403 176.300 -0.147 0.000 1.143 106 R CA 1.120 57.140 56.100 -0.133 0.000 0.968 106 R CB -0.251 30.000 30.300 -0.082 0.000 0.863 106 R HN 0.368 nan 8.270 nan 0.000 0.444 107 I N 0.505 120.977 120.570 -0.163 0.000 2.761 107 I HA -0.160 3.992 4.170 -0.030 0.000 0.261 107 I C 1.576 177.575 176.117 -0.197 0.000 1.198 107 I CA 1.080 62.299 61.300 -0.135 0.000 1.482 107 I CB -0.972 36.970 38.000 -0.098 0.000 1.100 107 I HN 0.272 nan 8.210 nan 0.000 0.445 108 N N 0.960 119.424 118.700 -0.393 0.000 2.142 108 N HA -0.127 4.595 4.740 -0.030 0.000 0.186 108 N C 1.932 177.206 175.510 -0.393 0.000 1.023 108 N CA 0.831 53.490 53.050 -0.652 0.000 0.852 108 N CB 0.128 37.641 38.487 -1.622 0.000 0.998 108 N HN 0.308 nan 8.380 nan 0.000 0.424 109 R N 1.113 121.445 120.500 -0.279 0.000 2.090 109 R HA -0.077 4.245 4.340 -0.030 0.000 0.228 109 R C 2.185 178.492 176.300 0.012 0.000 1.110 109 R CA 0.922 57.026 56.100 0.006 0.000 0.973 109 R CB -0.091 30.226 30.300 0.028 0.000 0.869 109 R HN 0.196 nan 8.270 nan 0.000 0.440 110 K N 1.432 121.810 120.400 -0.037 0.000 2.063 110 K HA -0.127 4.176 4.320 -0.030 0.000 0.208 110 K C 1.727 178.325 176.600 -0.002 0.000 1.048 110 K CA 1.350 57.626 56.287 -0.018 0.000 0.928 110 K CB -0.105 32.376 32.500 -0.032 0.000 0.713 110 K HN 0.142 nan 8.250 nan 0.000 0.442 111 L N 0.594 121.814 121.223 -0.004 0.000 2.465 111 L HA -0.051 4.271 4.340 -0.030 0.000 0.224 111 L C 2.296 179.197 176.870 0.052 0.000 1.145 111 L CA 0.807 55.660 54.840 0.020 0.000 0.834 111 L CB -0.276 41.799 42.059 0.026 0.000 0.944 111 L HN 0.398 nan 8.230 nan 0.000 0.451 112 E N 0.757 121.008 120.200 0.085 0.000 2.102 112 E HA -0.061 4.271 4.350 -0.030 0.000 0.190 112 E C 2.197 178.833 176.600 0.060 0.000 0.971 112 E CA 1.096 57.568 56.400 0.120 0.000 0.821 112 E CB 0.077 29.922 29.700 0.241 0.000 0.777 112 E HN 0.256 nan 8.360 nan 0.000 0.460 113 A N 0.800 123.650 122.820 0.049 0.000 1.873 113 A HA -0.059 4.243 4.320 -0.030 0.000 0.215 113 A C 2.040 179.630 177.584 0.010 0.000 1.186 113 A CA 1.146 53.199 52.037 0.026 0.000 0.616 113 A CB -0.699 18.315 19.000 0.023 0.000 0.823 113 A HN 0.333 nan 8.150 nan 0.000 0.442 114 L N -0.099 121.128 121.223 0.007 0.000 2.013 114 L HA -0.214 4.108 4.340 -0.030 0.000 0.212 114 L C 3.023 179.886 176.870 -0.012 0.000 1.073 114 L CA 2.053 56.890 54.840 -0.004 0.000 0.753 114 L CB -1.503 40.553 42.059 -0.005 0.000 0.890 114 L HN 0.436 nan 8.230 nan 0.000 0.432 115 A N -1.512 121.302 122.820 -0.010 0.000 1.892 115 A HA -0.271 4.031 4.320 -0.030 0.000 0.218 115 A C 2.348 179.912 177.584 -0.034 0.000 1.188 115 A CA 2.552 54.572 52.037 -0.028 0.000 0.631 115 A CB -1.102 17.881 19.000 -0.029 0.000 0.822 115 A HN 0.466 nan 8.150 nan 0.000 0.447 116 T N 0.482 115.022 114.554 -0.023 0.000 2.607 116 T HA -0.203 4.129 4.350 -0.030 0.000 0.267 116 T C 2.369 177.053 174.700 -0.027 0.000 1.049 116 T CA 2.580 64.665 62.100 -0.026 0.000 1.162 116 T CB -0.567 68.291 68.868 -0.016 0.000 0.863 116 T HN 0.838 nan 8.240 nan 0.000 0.424 117 S N 1.537 117.225 115.700 -0.020 0.000 2.423 117 S HA 0.145 4.598 4.470 -0.030 0.000 0.231 117 S C 2.191 176.776 174.600 -0.024 0.000 1.014 117 S CA 0.810 58.999 58.200 -0.019 0.000 0.965 117 S CB -0.362 62.831 63.200 -0.013 0.000 0.785 117 S HN 0.489 nan 8.310 nan 0.000 0.495 118 A N 1.027 123.829 122.820 -0.030 0.000 2.218 118 A HA 0.267 4.569 4.320 -0.030 0.000 0.209 118 A C 0.666 178.220 177.584 -0.051 0.000 1.168 118 A CA 0.378 52.392 52.037 -0.037 0.000 0.804 118 A CB -0.562 18.415 19.000 -0.038 0.000 0.834 118 A HN 0.619 nan 8.150 nan 0.000 0.482 119 E N -1.384 118.783 120.200 -0.054 0.000 2.252 119 E HA -0.205 4.127 4.350 -0.030 0.000 0.218 119 E C 0.111 176.652 176.600 -0.099 0.000 1.253 119 E CA 0.166 56.524 56.400 -0.070 0.000 0.705 119 E CB -2.182 27.479 29.700 -0.066 0.000 1.172 119 E HN 0.763 nan 8.360 nan 0.000 0.369 120 A N 0.133 122.896 122.820 -0.095 0.000 2.312 120 A HA 0.757 5.060 4.320 -0.030 0.000 0.326 120 A C 1.289 178.796 177.584 -0.129 0.000 1.172 120 A CA 0.129 52.093 52.037 -0.120 0.000 0.821 120 A CB 1.269 20.212 19.000 -0.094 0.000 1.166 120 A HN 0.387 nan 8.150 nan 0.000 0.493 121 A N 1.826 124.547 122.820 -0.165 0.000 1.851 121 A HA 0.255 4.557 4.320 -0.030 0.000 0.216 121 A C 0.787 178.276 177.584 -0.158 0.000 1.195 121 A CA 2.132 54.073 52.037 -0.160 0.000 0.622 121 A CB -0.466 18.423 19.000 -0.184 0.000 0.831 121 A HN 1.228 nan 8.150 nan 0.000 0.444 122 V N -0.773 119.056 119.914 -0.141 0.000 2.808 122 V HA 0.503 4.605 4.120 -0.030 0.000 0.308 122 V C -1.240 174.884 176.094 0.050 0.000 1.099 122 V CA -0.386 61.832 62.300 -0.136 0.000 0.920 122 V CB 1.819 33.454 31.823 -0.312 0.000 1.014 122 V HN 0.341 nan 8.190 nan 0.000 0.425 123 I N 5.367 125.996 120.570 0.098 0.000 2.466 123 I HA 0.664 4.817 4.170 -0.030 0.000 0.289 123 I C -1.236 175.064 176.117 0.306 0.000 1.026 123 I CA -0.525 60.881 61.300 0.177 0.000 1.078 123 I CB 1.838 39.866 38.000 0.048 0.000 1.249 123 I HN 0.733 nan 8.210 nan 0.000 0.429 124 Y N 5.131 125.435 120.300 0.007 0.000 2.562 124 Y HA 0.799 5.332 4.550 -0.029 0.000 0.345 124 Y C -1.634 174.310 175.900 0.074 0.000 1.045 124 Y CA -2.117 56.021 58.100 0.063 0.000 1.028 124 Y CB 0.995 39.548 38.460 0.156 0.000 1.297 124 Y HN 0.391 nan 8.280 nan 0.000 0.463 125 L N 3.787 125.104 121.223 0.157 0.000 2.296 125 L HA 0.717 5.039 4.340 -0.030 0.000 0.286 125 L C -1.202 175.765 176.870 0.162 0.000 1.023 125 L CA -0.952 53.939 54.840 0.084 0.000 0.812 125 L CB 0.745 42.842 42.059 0.064 0.000 1.223 125 L HN 0.705 nan 8.230 nan 0.000 0.421 126 I N 3.876 124.545 120.570 0.166 0.000 2.525 126 I HA 0.385 4.537 4.170 -0.030 0.000 0.301 126 I C -0.239 176.014 176.117 0.226 0.000 0.992 126 I CA -0.895 60.549 61.300 0.241 0.000 1.162 126 I CB 1.642 39.839 38.000 0.328 0.000 1.332 126 I HN 0.680 nan 8.210 nan 0.000 0.458 127 D N 4.545 125.049 120.400 0.173 0.000 2.478 127 D HA 0.130 4.752 4.640 -0.030 0.000 0.274 127 D C 1.023 177.477 176.300 0.255 0.000 1.234 127 D CA -0.417 53.680 54.000 0.162 0.000 1.069 127 D CB 0.564 41.421 40.800 0.095 0.000 1.113 127 D HN 0.272 nan 8.370 nan 0.000 0.571 128 R N -0.458 120.157 120.500 0.191 0.000 2.120 128 R HA -0.108 4.215 4.340 -0.030 0.000 0.234 128 R C 1.979 178.443 176.300 0.274 0.000 1.123 128 R CA 1.636 57.862 56.100 0.210 0.000 0.975 128 R CB -0.719 29.644 30.300 0.105 0.000 0.866 128 R HN 0.663 nan 8.270 nan 0.000 0.446 129 S N -2.072 113.705 115.700 0.128 0.000 2.436 129 S HA 0.091 4.543 4.470 -0.030 0.000 0.228 129 S C 1.423 175.917 174.600 -0.178 0.000 1.014 129 S CA 0.818 59.035 58.200 0.029 0.000 0.950 129 S CB 0.427 63.625 63.200 -0.005 0.000 0.784 129 S HN 0.456 nan 8.310 nan 0.000 0.504 130 G N 0.137 108.680 108.800 -0.427 0.000 2.205 130 G HA2 -0.135 3.807 3.960 -0.030 0.000 0.180 130 G HA3 -0.135 3.807 3.960 -0.030 0.000 0.180 130 G C -0.135 174.490 174.900 -0.458 0.000 1.004 130 G CA -0.230 44.207 45.100 -1.104 0.000 0.670 130 G HN 0.616 nan 8.290 nan 0.000 0.496 131 V N 1.487 121.292 119.914 -0.182 0.000 2.465 131 V HA 0.762 4.864 4.120 -0.030 0.000 0.279 131 V C 0.982 177.135 176.094 0.098 0.000 1.045 131 V CA -0.350 61.922 62.300 -0.048 0.000 0.938 131 V CB 1.334 33.136 31.823 -0.034 0.000 0.986 131 V HN 1.068 nan 8.190 nan 0.000 0.467 132 A N 3.986 126.934 122.820 0.213 0.000 2.450 132 A HA 0.524 4.827 4.320 -0.030 0.000 0.255 132 A C 0.845 178.558 177.584 0.215 0.000 1.096 132 A CA 0.320 52.558 52.037 0.335 0.000 0.778 132 A CB 0.749 20.102 19.000 0.588 0.000 1.031 132 A HN 1.472 nan 8.150 nan 0.000 0.494 133 V N -0.761 119.267 119.914 0.190 0.000 3.219 133 V HA 0.666 4.768 4.120 -0.030 0.000 0.240 133 V C 0.683 176.836 176.094 0.099 0.000 1.222 133 V CA 0.806 63.177 62.300 0.118 0.000 1.181 133 V CB -0.817 31.056 31.823 0.084 0.000 0.941 133 V HN 1.551 nan 8.190 nan 0.000 0.471 134 A N -0.176 122.715 122.820 0.119 0.000 2.539 134 A HA 0.998 5.300 4.320 -0.030 0.000 0.296 134 A C -0.631 177.048 177.584 0.159 0.000 1.073 134 A CA -0.069 52.010 52.037 0.070 0.000 0.700 134 A CB 1.816 20.807 19.000 -0.015 0.000 1.296 134 A HN 1.773 nan 8.150 nan 0.000 0.405 135 A N 0.195 123.099 122.820 0.139 0.000 2.547 135 A HA 0.636 4.939 4.320 -0.030 0.000 0.297 135 A C 0.834 178.543 177.584 0.208 0.000 1.056 135 A CA 0.249 52.402 52.037 0.193 0.000 0.688 135 A CB 0.534 19.646 19.000 0.186 0.000 1.282 135 A HN 2.020 nan 8.150 nan 0.000 0.400 136 S N 1.667 117.450 115.700 0.137 0.000 2.380 136 S HA -0.241 4.211 4.470 -0.030 0.000 0.229 136 S C 1.132 175.805 174.600 0.122 0.000 1.043 136 S CA 1.889 60.166 58.200 0.127 0.000 1.038 136 S CB -0.611 62.602 63.200 0.021 0.000 0.872 136 S HN 1.177 nan 8.310 nan 0.000 0.456 137 N N 1.848 120.523 118.700 -0.041 0.000 2.362 137 N HA -0.036 4.686 4.740 -0.030 0.000 0.211 137 N C 1.207 176.682 175.510 -0.058 0.000 1.170 137 N CA 0.336 53.303 53.050 -0.137 0.000 0.828 137 N CB -0.926 37.359 38.487 -0.337 0.000 1.034 137 N HN 0.871 nan 8.380 nan 0.000 0.475 138 W N 0.966 122.222 121.300 -0.073 0.000 2.374 138 W HA -0.076 4.566 4.660 -0.030 0.000 0.288 138 W C 0.599 177.105 176.519 -0.022 0.000 1.218 138 W CA 0.553 57.882 57.345 -0.026 0.000 1.245 138 W CB -0.937 28.523 29.460 0.000 0.000 1.126 138 W HN 0.147 nan 8.180 nan 0.000 0.545 139 Q N 0.965 120.153 119.800 -1.018 0.000 2.488 139 Q HA -0.008 4.314 4.340 -0.030 0.000 0.211 139 Q C 0.435 176.205 176.000 -0.383 0.000 0.967 139 Q CA 0.818 56.120 55.803 -0.835 0.000 0.926 139 Q CB -0.067 28.159 28.738 -0.853 0.000 0.992 139 Q HN 0.344 nan 8.270 nan 0.000 0.506 140 E N 1.413 121.459 120.200 -0.256 0.000 2.318 140 E HA 0.080 4.412 4.350 -0.030 0.000 0.265 140 E C -1.637 174.910 176.600 -0.089 0.000 1.069 140 E CA -1.967 54.339 56.400 -0.157 0.000 0.893 140 E CB 0.658 30.274 29.700 -0.141 0.000 1.076 140 E HN -0.083 nan 8.360 nan 0.000 0.414 141 P HA -0.115 nan 4.420 nan 0.000 0.222 141 P C 0.957 178.265 177.300 0.013 0.000 1.147 141 P CA 1.295 64.382 63.100 -0.021 0.000 0.790 141 P CB -0.104 31.585 31.700 -0.018 0.000 0.780 142 T N -3.639 110.920 114.554 0.008 0.000 3.380 142 T HA 0.101 4.433 4.350 -0.030 0.000 0.250 142 T C 0.708 175.470 174.700 0.103 0.000 1.082 142 T CA -0.367 61.774 62.100 0.068 0.000 0.968 142 T CB -1.149 67.752 68.868 0.056 0.000 1.027 142 T HN -0.005 nan 8.240 nan 0.000 0.575 143 S N 1.045 116.785 115.700 0.067 0.000 2.546 143 S HA 0.122 4.575 4.470 -0.030 0.000 0.290 143 S C 0.594 175.359 174.600 0.274 0.000 1.262 143 S CA -0.710 57.539 58.200 0.083 0.000 1.083 143 S CB -0.492 62.765 63.200 0.095 0.000 0.859 143 S HN 0.357 nan 8.310 nan 0.000 0.495 144 F N 4.140 124.109 119.950 0.032 0.000 2.773 144 F HA 0.125 4.633 4.527 -0.031 0.000 0.299 144 F C 0.941 176.832 175.800 0.153 0.000 1.204 144 F CA -0.549 57.494 58.000 0.071 0.000 1.454 144 F CB -1.336 37.623 39.000 -0.068 0.000 1.117 144 F HN 0.264 nan 8.300 nan 0.000 0.590 145 V N 0.465 120.568 119.914 0.315 0.000 2.470 145 V HA 0.413 4.515 4.120 -0.030 0.000 0.276 145 V C 1.143 177.345 176.094 0.180 0.000 1.040 145 V CA 0.845 63.295 62.300 0.250 0.000 1.008 145 V CB 0.473 32.427 31.823 0.218 0.000 0.990 145 V HN 0.614 nan 8.190 nan 0.000 0.477 146 G N 4.336 113.226 108.800 0.150 0.000 2.213 146 G HA2 -0.212 3.730 3.960 -0.030 0.000 0.226 146 G HA3 -0.212 3.730 3.960 -0.030 0.000 0.226 146 G C 0.260 175.159 174.900 -0.001 0.000 0.992 146 G CA -0.154 44.988 45.100 0.070 0.000 0.632 146 G HN 0.596 nan 8.290 nan 0.000 0.511 147 N N 1.220 119.907 118.700 -0.021 0.000 2.415 147 N HA 0.404 5.126 4.740 -0.030 0.000 0.248 147 N C -0.756 174.473 175.510 -0.469 0.000 1.271 147 N CA 0.098 52.970 53.050 -0.297 0.000 0.913 147 N CB 0.743 38.939 38.487 -0.484 0.000 1.129 147 N HN 0.265 nan 8.380 nan 0.000 0.444 148 D N 0.377 120.449 120.400 -0.548 0.000 2.373 148 D HA 0.178 4.800 4.640 -0.030 0.000 0.227 148 D C -0.498 175.456 176.300 -0.576 0.000 1.091 148 D CA -0.269 53.474 54.000 -0.428 0.000 0.840 148 D CB 0.158 40.832 40.800 -0.210 0.000 1.060 148 D HN 0.341 nan 8.370 nan 0.000 0.502 149 Y N 1.917 122.108 120.300 -0.181 0.000 2.467 149 Y HA 0.305 4.835 4.550 -0.033 0.000 0.250 149 Y C 2.113 177.755 175.900 -0.429 0.000 1.155 149 Y CA -0.121 57.849 58.100 -0.215 0.000 1.249 149 Y CB 0.040 38.491 38.460 -0.014 0.000 1.146 149 Y HN 0.549 nan 8.280 nan 0.000 0.524 150 A N -0.321 122.188 122.820 -0.519 0.000 2.093 150 A HA -0.216 4.087 4.320 -0.030 0.000 0.222 150 A C 1.338 178.525 177.584 -0.662 0.000 1.162 150 A CA 2.015 53.601 52.037 -0.751 0.000 0.655 150 A CB -0.878 17.754 19.000 -0.613 0.000 0.805 150 A HN 0.463 nan 8.150 nan 0.000 0.461 151 F N -1.260 118.624 119.950 -0.110 0.000 2.746 151 F HA 0.225 4.734 4.527 -0.031 0.000 0.313 151 F C 0.803 176.534 175.800 -0.114 0.000 1.095 151 F CA -0.553 57.404 58.000 -0.072 0.000 1.224 151 F CB 0.299 39.253 39.000 -0.078 0.000 1.060 151 F HN -0.107 nan 8.300 nan 0.000 0.584 152 R N 1.884 122.323 120.500 -0.101 0.000 2.538 152 R HA -0.054 4.268 4.340 -0.030 0.000 0.282 152 R C 0.676 176.785 176.300 -0.320 0.000 1.009 152 R CA 0.182 56.069 56.100 -0.355 0.000 1.063 152 R CB 0.103 29.910 30.300 -0.820 0.000 0.945 152 R HN 0.195 nan 8.270 nan 0.000 0.414 153 D N 2.334 122.537 120.400 -0.327 0.000 2.182 153 D HA -0.200 4.422 4.640 -0.030 0.000 0.201 153 D C 1.743 177.993 176.300 -0.082 0.000 0.986 153 D CA 1.619 55.494 54.000 -0.209 0.000 0.847 153 D CB -0.152 40.472 40.800 -0.294 0.000 0.942 153 D HN 0.728 nan 8.370 nan 0.000 0.467 154 Y N -1.124 119.184 120.300 0.014 0.000 2.403 154 Y HA -0.086 4.444 4.550 -0.033 0.000 0.291 154 Y C 2.068 178.013 175.900 0.075 0.000 1.143 154 Y CA 0.234 58.376 58.100 0.069 0.000 1.257 154 Y CB -0.650 37.883 38.460 0.122 0.000 0.984 154 Y HN -0.084 nan 8.280 nan 0.000 0.550 155 F N 1.634 121.539 119.950 -0.074 0.000 2.084 155 F HA 0.115 4.624 4.527 -0.030 0.000 0.283 155 F C 2.517 178.285 175.800 -0.054 0.000 1.141 155 F CA 0.895 58.885 58.000 -0.017 0.000 1.146 155 F CB -0.614 38.340 39.000 -0.077 0.000 1.035 155 F HN -0.266 nan 8.300 nan 0.000 0.485 156 R N 0.418 120.885 120.500 -0.055 0.000 2.153 156 R HA -0.209 4.113 4.340 -0.030 0.000 0.252 156 R C 2.243 178.448 176.300 -0.157 0.000 1.158 156 R CA 2.010 58.013 56.100 -0.161 0.000 0.975 156 R CB -0.694 29.570 30.300 -0.060 0.000 0.871 156 R HN 0.420 nan 8.270 nan 0.000 0.450 157 L N -0.628 120.542 121.223 -0.089 0.000 2.156 157 L HA -0.069 4.253 4.340 -0.030 0.000 0.208 157 L C 2.530 179.356 176.870 -0.074 0.000 1.095 157 L CA 1.013 55.820 54.840 -0.056 0.000 0.770 157 L CB -0.629 41.430 42.059 0.000 0.000 0.914 157 L HN 0.272 nan 8.230 nan 0.000 0.439 158 A N -0.419 122.345 122.820 -0.093 0.000 2.019 158 A HA -0.118 4.184 4.320 -0.030 0.000 0.219 158 A C 2.283 179.757 177.584 -0.185 0.000 1.164 158 A CA 1.400 53.370 52.037 -0.111 0.000 0.644 158 A CB -0.454 18.487 19.000 -0.099 0.000 0.805 158 A HN 0.234 nan 8.150 nan 0.000 0.449 159 V N -0.670 119.074 119.914 -0.284 0.000 2.725 159 V HA -0.075 4.027 4.120 -0.030 0.000 0.247 159 V C 2.539 178.528 176.094 -0.174 0.000 1.058 159 V CA 1.747 63.866 62.300 -0.300 0.000 1.080 159 V CB -0.525 31.011 31.823 -0.478 0.000 0.713 159 V HN 0.672 nan 8.190 nan 0.000 0.465 160 R N -0.232 120.185 120.500 -0.139 0.000 2.100 160 R HA -0.084 4.238 4.340 -0.030 0.000 0.220 160 R C 1.476 177.737 176.300 -0.065 0.000 1.091 160 R CA 1.640 57.688 56.100 -0.086 0.000 0.986 160 R CB 0.083 30.344 30.300 -0.065 0.000 0.888 160 R HN 0.431 nan 8.270 nan 0.000 0.444 161 D N -2.235 118.127 120.400 -0.063 0.000 2.431 161 D HA 0.196 4.818 4.640 -0.030 0.000 0.227 161 D C 1.019 177.295 176.300 -0.041 0.000 1.030 161 D CA 1.167 55.142 54.000 -0.041 0.000 0.897 161 D CB 1.268 42.053 40.800 -0.025 0.000 1.058 161 D HN 0.445 nan 8.370 nan 0.000 0.500 162 G N 0.465 109.232 108.800 -0.055 0.000 2.352 162 G HA2 -0.167 3.775 3.960 -0.030 0.000 0.204 162 G HA3 -0.167 3.775 3.960 -0.030 0.000 0.204 162 G C 0.242 175.117 174.900 -0.042 0.000 1.004 162 G CA 0.294 45.364 45.100 -0.050 0.000 0.648 162 G HN 0.255 nan 8.290 nan 0.000 0.491 163 M N -0.648 118.934 119.600 -0.030 0.000 2.520 163 M HA 0.869 5.331 4.480 -0.030 0.000 0.280 163 M C -1.102 175.204 176.300 0.011 0.000 1.232 163 M CA -0.191 55.102 55.300 -0.011 0.000 0.892 163 M CB 1.426 34.020 32.600 -0.009 0.000 1.728 163 M HN 1.846 nan 8.290 nan 0.000 0.475 164 A N 1.608 124.453 122.820 0.041 0.000 2.597 164 A HA 0.823 5.126 4.320 -0.030 0.000 0.292 164 A C -1.820 175.844 177.584 0.132 0.000 1.057 164 A CA -0.612 51.477 52.037 0.086 0.000 0.674 164 A CB 1.831 20.892 19.000 0.101 0.000 1.278 164 A HN 0.903 nan 8.150 nan 0.000 0.416 165 E N 0.182 120.496 120.200 0.189 0.000 2.311 165 E HA 0.475 4.807 4.350 -0.030 0.000 0.281 165 E C -1.962 174.866 176.600 0.381 0.000 0.905 165 E CA -0.501 56.044 56.400 0.242 0.000 0.778 165 E CB 2.242 32.031 29.700 0.148 0.000 1.240 165 E HN 0.714 nan 8.360 nan 0.000 0.410 166 H N 1.860 121.153 119.070 0.370 0.000 2.966 166 H HA 0.348 4.886 4.556 -0.031 0.000 0.347 166 H C -2.053 173.608 175.328 0.555 0.000 1.048 166 H CA -0.555 55.742 56.048 0.415 0.000 1.295 166 H CB 0.899 30.873 29.762 0.354 0.000 1.744 166 H HN 0.471 nan 8.280 nan 0.000 0.513 167 F N 4.407 124.377 119.950 0.033 0.000 2.420 167 F HA 0.682 5.188 4.527 -0.036 0.000 0.352 167 F C -0.372 175.474 175.800 0.076 0.000 1.108 167 F CA 0.558 58.681 58.000 0.205 0.000 1.162 167 F CB 0.313 39.469 39.000 0.260 0.000 1.118 167 F HN 0.735 nan 8.300 nan 0.000 0.510 168 A N 6.229 129.092 122.820 0.072 0.000 2.557 168 A HA 0.663 4.965 4.320 -0.030 0.000 0.292 168 A C -1.548 176.132 177.584 0.160 0.000 1.139 168 A CA -0.932 51.214 52.037 0.181 0.000 0.665 168 A CB 1.561 20.654 19.000 0.155 0.000 1.285 168 A HN 0.583 nan 8.150 nan 0.000 0.433 169 M N 1.886 121.580 119.600 0.156 0.000 2.149 169 M HA 0.343 4.805 4.480 -0.030 0.000 0.342 169 M C 0.835 177.222 176.300 0.145 0.000 1.068 169 M CA -0.247 55.121 55.300 0.113 0.000 0.991 169 M CB 0.657 33.270 32.600 0.020 0.000 1.596 169 M HN 1.113 nan 8.290 nan 0.000 0.439 170 G N 2.956 111.879 108.800 0.206 0.000 2.257 170 G HA2 0.024 3.967 3.960 -0.030 0.000 0.235 170 G HA3 0.024 3.967 3.960 -0.030 0.000 0.235 170 G C 0.889 175.858 174.900 0.115 0.000 1.225 170 G CA -0.101 45.127 45.100 0.213 0.000 0.878 170 G HN 0.879 nan 8.290 nan 0.000 0.505 171 T N 1.584 116.183 114.554 0.076 0.000 2.665 171 T HA -0.212 4.121 4.350 -0.030 0.000 0.268 171 T C 2.301 177.034 174.700 0.054 0.000 1.035 171 T CA 1.886 64.014 62.100 0.047 0.000 1.151 171 T CB -0.244 68.629 68.868 0.009 0.000 0.862 171 T HN 0.453 nan 8.240 nan 0.000 0.438 172 V N 0.823 120.777 119.914 0.066 0.000 3.379 172 V HA 0.121 4.224 4.120 -0.030 0.000 0.249 172 V C 2.552 178.694 176.094 0.080 0.000 1.184 172 V CA 0.747 63.090 62.300 0.071 0.000 1.106 172 V CB -0.334 31.536 31.823 0.078 0.000 0.826 172 V HN 0.587 nan 8.190 nan 0.000 0.465 173 S N 1.752 117.512 115.700 0.100 0.000 2.470 173 S HA -0.117 4.335 4.470 -0.030 0.000 0.225 173 S C 1.497 176.129 174.600 0.054 0.000 1.006 173 S CA 0.842 59.093 58.200 0.085 0.000 0.934 173 S CB -0.458 62.810 63.200 0.113 0.000 0.778 173 S HN 0.873 nan 8.310 nan 0.000 0.517 174 K N 0.584 121.014 120.400 0.050 0.000 3.016 174 K HA -0.246 4.056 4.320 -0.030 0.000 0.262 174 K C -0.541 176.045 176.600 -0.023 0.000 1.043 174 K CA 1.267 57.555 56.287 0.002 0.000 0.761 174 K CB -2.513 29.984 32.500 -0.004 0.000 1.230 174 K HN 0.565 nan 8.250 nan 0.000 0.485 175 R N 0.955 121.468 120.500 0.022 0.000 2.388 175 R HA 0.337 4.659 4.340 -0.030 0.000 0.314 175 R C -2.426 173.890 176.300 0.026 0.000 0.959 175 R CA -2.296 53.815 56.100 0.019 0.000 0.851 175 R CB 1.570 31.879 30.300 0.015 0.000 1.168 175 R HN 0.175 nan 8.270 nan 0.000 0.472 176 P HA 0.061 nan 4.420 nan 0.000 0.267 176 P C -0.297 176.902 177.300 -0.167 0.000 1.200 176 P CA 0.095 63.186 63.100 -0.014 0.000 0.772 176 P CB 1.120 32.905 31.700 0.143 0.000 0.855 177 G N 1.572 110.038 108.800 -0.557 0.000 2.655 177 G HA2 0.384 4.326 3.960 -0.030 0.000 0.296 177 G HA3 0.384 4.326 3.960 -0.030 0.000 0.296 177 G C -2.001 172.534 174.900 -0.609 0.000 1.485 177 G CA -0.632 44.159 45.100 -0.515 0.000 0.869 177 G HN 0.520 nan 8.290 nan 0.000 0.540 178 L N 1.860 123.096 121.223 0.021 0.000 2.283 178 L HA 0.584 4.906 4.340 -0.030 0.000 0.287 178 L C -0.843 176.052 176.870 0.041 0.000 1.073 178 L CA -0.871 54.185 54.840 0.360 0.000 0.822 178 L CB -0.291 42.247 42.059 0.799 0.000 1.186 178 L HN 0.469 nan 8.230 nan 0.000 0.436 179 Y N 6.139 126.521 120.300 0.137 0.000 2.436 179 Y HA 0.416 4.946 4.550 -0.033 0.000 0.343 179 Y C 0.180 176.100 175.900 0.034 0.000 1.008 179 Y CA -0.068 58.037 58.100 0.009 0.000 1.241 179 Y CB 0.500 38.949 38.460 -0.019 0.000 1.153 179 Y HN 0.458 nan 8.280 nan 0.000 0.521 180 I N 3.465 124.043 120.570 0.012 0.000 2.441 180 I HA 0.524 4.676 4.170 -0.030 0.000 0.295 180 I C -0.262 175.831 176.117 -0.039 0.000 0.994 180 I CA -0.421 60.893 61.300 0.024 0.000 1.144 180 I CB 1.849 39.849 38.000 0.001 0.000 1.314 180 I HN 0.584 nan 8.210 nan 0.000 0.445 181 S N 6.304 122.006 115.700 0.004 0.000 2.607 181 S HA 0.762 5.214 4.470 -0.030 0.000 0.273 181 S C -0.934 173.659 174.600 -0.011 0.000 1.148 181 S CA -0.927 57.263 58.200 -0.015 0.000 0.833 181 S CB 2.662 65.895 63.200 0.054 0.000 1.130 181 S HN 0.661 nan 8.310 nan 0.000 0.470 182 R N 0.168 120.649 120.500 -0.030 0.000 2.629 182 R HA 0.418 4.740 4.340 -0.030 0.000 0.266 182 R C -1.123 175.147 176.300 -0.048 0.000 1.051 182 R CA -0.764 55.314 56.100 -0.036 0.000 0.895 182 R CB 2.326 32.606 30.300 -0.034 0.000 1.246 182 R HN 0.838 nan 8.270 nan 0.000 0.459 183 R N 1.113 121.577 120.500 -0.059 0.000 2.560 183 R HA 0.407 4.729 4.340 -0.030 0.000 0.270 183 R C -0.808 175.464 176.300 -0.047 0.000 1.074 183 R CA -0.334 55.721 56.100 -0.075 0.000 1.140 183 R CB 1.044 31.290 30.300 -0.090 0.000 1.073 183 R HN 0.270 nan 8.270 nan 0.000 0.527 184 V N 3.868 123.759 119.914 -0.038 0.000 2.357 184 V HA 0.159 4.261 4.120 -0.030 0.000 0.284 184 V C -0.578 175.502 176.094 -0.023 0.000 1.018 184 V CA -0.772 61.514 62.300 -0.022 0.000 0.841 184 V CB 1.356 33.175 31.823 -0.007 0.000 0.991 184 V HN 0.762 nan 8.190 nan 0.000 0.437 185 D N 3.734 124.121 120.400 -0.023 0.000 2.350 185 D HA 0.431 5.053 4.640 -0.030 0.000 0.249 185 D C 0.458 176.750 176.300 -0.013 0.000 1.119 185 D CA 0.421 54.408 54.000 -0.021 0.000 0.886 185 D CB 2.210 42.997 40.800 -0.022 0.000 1.195 185 D HN 0.686 nan 8.370 nan 0.000 0.437 186 G N 1.513 110.306 108.800 -0.012 0.000 2.461 186 G HA2 0.534 4.476 3.960 -0.030 0.000 0.329 186 G HA3 0.534 4.476 3.960 -0.030 0.000 0.329 186 G C -2.514 172.381 174.900 -0.008 0.000 1.170 186 G CA -1.166 43.930 45.100 -0.006 0.000 0.935 186 G HN 0.264 nan 8.290 nan 0.000 0.492 187 P HA 0.363 nan 4.420 nan 0.000 0.282 187 P C 0.815 178.113 177.300 -0.004 0.000 1.262 187 P CA 0.867 63.964 63.100 -0.005 0.000 0.773 187 P CB 1.462 33.160 31.700 -0.004 0.000 0.879 188 G N 2.565 111.362 108.800 -0.004 0.000 4.492 188 G HA2 0.084 4.026 3.960 -0.030 0.000 0.265 188 G HA3 0.084 4.026 3.960 -0.030 0.000 0.265 188 G C 0.110 175.006 174.900 -0.007 0.000 1.702 188 G CA 0.337 45.435 45.100 -0.004 0.000 1.266 188 G HN 0.943 nan 8.290 nan 0.000 0.643 189 G N -0.324 108.471 108.800 -0.007 0.000 2.435 189 G HA2 0.642 4.585 3.960 -0.030 0.000 0.296 189 G HA3 0.642 4.585 3.960 -0.030 0.000 0.296 189 G C -3.347 171.544 174.900 -0.015 0.000 1.240 189 G CA 0.335 45.427 45.100 -0.013 0.000 0.872 189 G HN 0.723 nan 8.290 nan 0.000 0.480 190 P HA 0.311 nan 4.420 nan 0.000 0.265 190 P C 0.424 177.719 177.300 -0.008 0.000 1.193 190 P CA 0.157 63.237 63.100 -0.034 0.000 0.765 190 P CB 0.744 32.405 31.700 -0.066 0.000 0.823 191 L N 1.519 122.742 121.223 -0.001 0.000 2.638 191 L HA 0.414 4.736 4.340 -0.030 0.000 0.232 191 L C 1.072 177.973 176.870 0.051 0.000 1.099 191 L CA 0.398 55.251 54.840 0.023 0.000 0.883 191 L CB 0.112 42.180 42.059 0.016 0.000 1.136 191 L HN 0.665 nan 8.230 nan 0.000 0.492 192 G N -0.861 107.969 108.800 0.050 0.000 2.343 192 G HA2 0.284 4.226 3.960 -0.030 0.000 0.289 192 G HA3 0.284 4.226 3.960 -0.030 0.000 0.289 192 G C -1.973 172.961 174.900 0.057 0.000 1.295 192 G CA -0.607 44.563 45.100 0.116 0.000 0.869 192 G HN -0.313 nan 8.290 nan 0.000 0.522 193 V N 0.190 120.175 119.914 0.118 0.000 2.789 193 V HA 0.716 4.819 4.120 -0.030 0.000 0.311 193 V C -0.572 175.542 176.094 0.035 0.000 1.073 193 V CA -0.671 61.658 62.300 0.049 0.000 0.921 193 V CB 1.748 33.621 31.823 0.085 0.000 1.009 193 V HN 0.980 nan 8.190 nan 0.000 0.426 194 I N 4.470 125.022 120.570 -0.029 0.000 2.460 194 I HA 0.776 4.928 4.170 -0.030 0.000 0.298 194 I C -0.814 175.202 176.117 -0.169 0.000 0.989 194 I CA -0.056 61.193 61.300 -0.085 0.000 1.173 194 I CB 1.748 39.713 38.000 -0.058 0.000 1.338 194 I HN 0.393 nan 8.210 nan 0.000 0.456 195 V N 6.546 126.258 119.914 -0.336 0.000 2.760 195 V HA 0.889 4.991 4.120 -0.030 0.000 0.309 195 V C -0.417 175.464 176.094 -0.355 0.000 1.077 195 V CA -0.569 61.440 62.300 -0.484 0.000 0.910 195 V CB 1.314 32.515 31.823 -1.036 0.000 1.008 195 V HN 0.928 nan 8.190 nan 0.000 0.424 196 A N 3.390 126.083 122.820 -0.213 0.000 2.371 196 A HA 0.811 5.113 4.320 -0.030 0.000 0.311 196 A C -0.705 176.784 177.584 -0.158 0.000 1.068 196 A CA -0.755 51.211 52.037 -0.118 0.000 0.744 196 A CB 1.663 20.607 19.000 -0.093 0.000 1.239 196 A HN 0.726 nan 8.150 nan 0.000 0.435 197 K N 2.762 123.065 120.400 -0.162 0.000 2.293 197 K HA 0.505 4.807 4.320 -0.030 0.000 0.267 197 K C -1.465 174.938 176.600 -0.329 0.000 1.010 197 K CA -0.355 55.717 56.287 -0.359 0.000 0.875 197 K CB 0.916 33.168 32.500 -0.413 0.000 1.106 197 K HN 0.738 nan 8.250 nan 0.000 0.450 198 L N 4.494 125.491 121.223 -0.378 0.000 2.264 198 L HA 0.279 4.601 4.340 -0.030 0.000 0.289 198 L C -0.251 176.189 176.870 -0.716 0.000 1.044 198 L CA -0.260 54.273 54.840 -0.512 0.000 0.807 198 L CB 1.006 42.747 42.059 -0.528 0.000 1.192 198 L HN 0.655 nan 8.230 nan 0.000 0.425 199 E N 3.760 123.594 120.200 -0.610 0.000 2.222 199 E HA 0.261 4.593 4.350 -0.030 0.000 0.272 199 E C -0.998 175.242 176.600 -0.601 0.000 0.982 199 E CA -0.478 55.625 56.400 -0.494 0.000 0.842 199 E CB 1.653 31.210 29.700 -0.239 0.000 1.144 199 E HN 0.432 nan 8.360 nan 0.000 0.397 200 F N 0.864 120.782 119.950 -0.053 0.000 2.855 200 F HA 0.177 4.684 4.527 -0.033 0.000 0.317 200 F C 0.503 176.214 175.800 -0.148 0.000 1.169 200 F CA -0.287 57.655 58.000 -0.097 0.000 1.299 200 F CB 0.376 39.316 39.000 -0.100 0.000 0.962 200 F HN 0.342 nan 8.300 nan 0.000 0.506 201 D N 0.324 120.724 120.400 0.000 0.000 2.178 201 D HA -0.127 4.495 4.640 -0.030 0.000 0.201 201 D C 2.476 178.735 176.300 -0.068 0.000 0.980 201 D CA 1.395 55.374 54.000 -0.035 0.000 0.842 201 D CB -0.249 40.528 40.800 -0.038 0.000 0.948 201 D HN 0.390 nan 8.370 nan 0.000 0.472 202 G N 0.518 109.274 108.800 -0.074 0.000 2.418 202 G HA2 -0.211 3.731 3.960 -0.030 0.000 0.217 202 G HA3 -0.211 3.731 3.960 -0.030 0.000 0.217 202 G C 1.739 176.559 174.900 -0.134 0.000 1.158 202 G CA 0.775 45.826 45.100 -0.082 0.000 0.771 202 G HN 0.242 nan 8.290 nan 0.000 0.545 203 V N 0.761 120.553 119.914 -0.203 0.000 2.307 203 V HA -0.152 3.950 4.120 -0.030 0.000 0.245 203 V C 2.637 178.288 176.094 -0.739 0.000 1.045 203 V CA 2.164 64.177 62.300 -0.477 0.000 1.024 203 V CB -0.686 30.814 31.823 -0.538 0.000 0.651 203 V HN 0.446 nan 8.190 nan 0.000 0.449 204 E N 0.744 120.624 120.200 -0.534 0.000 2.049 204 E HA -0.261 4.071 4.350 -0.030 0.000 0.198 204 E C 2.312 178.837 176.600 -0.125 0.000 1.007 204 E CA 1.544 57.747 56.400 -0.328 0.000 0.809 204 E CB -0.420 29.178 29.700 -0.170 0.000 0.749 204 E HN 0.581 nan 8.360 nan 0.000 0.450 205 A N 1.590 124.352 122.820 -0.097 0.000 2.019 205 A HA -0.226 4.076 4.320 -0.030 0.000 0.219 205 A C 1.662 179.244 177.584 -0.002 0.000 1.164 205 A CA 1.618 53.635 52.037 -0.033 0.000 0.644 205 A CB -0.337 18.644 19.000 -0.031 0.000 0.805 205 A HN 0.133 nan 8.150 nan 0.000 0.449 206 D N -0.689 119.690 120.400 -0.035 0.000 2.078 206 D HA -0.178 4.444 4.640 -0.030 0.000 0.193 206 D C 1.651 178.077 176.300 0.211 0.000 0.990 206 D CA 1.252 55.287 54.000 0.058 0.000 0.827 206 D CB -0.386 40.438 40.800 0.040 0.000 0.975 206 D HN 0.694 nan 8.370 nan 0.000 0.451 207 W N 1.302 122.604 121.300 0.003 0.000 2.425 207 W HA -0.005 4.636 4.660 -0.031 0.000 0.277 207 W C 2.419 178.929 176.519 -0.015 0.000 1.231 207 W CA -0.000 57.340 57.345 -0.008 0.000 1.248 207 W CB -1.175 28.275 29.460 -0.017 0.000 1.117 207 W HN 0.147 nan 8.180 nan 0.000 0.568 208 Q N 0.574 120.498 119.800 0.206 0.000 2.124 208 Q HA -0.105 4.217 4.340 -0.030 0.000 0.202 208 Q C 2.326 178.375 176.000 0.082 0.000 0.977 208 Q CA 2.390 58.254 55.803 0.102 0.000 0.850 208 Q CB -0.465 28.304 28.738 0.052 0.000 0.901 208 Q HN 0.102 nan 8.270 nan 0.000 0.429 209 A N -0.434 122.440 122.820 0.091 0.000 2.172 209 A HA -0.140 4.162 4.320 -0.030 0.000 0.216 209 A C 2.046 179.667 177.584 0.062 0.000 1.154 209 A CA 1.471 53.548 52.037 0.067 0.000 0.701 209 A CB -0.457 18.581 19.000 0.064 0.000 0.789 209 A HN 0.532 nan 8.150 nan 0.000 0.465 210 S N -2.040 113.705 115.700 0.075 0.000 2.387 210 S HA 0.355 4.808 4.470 -0.030 0.000 0.221 210 S C 1.701 176.321 174.600 0.034 0.000 1.041 210 S CA 1.085 59.313 58.200 0.046 0.000 0.959 210 S CB -0.640 62.579 63.200 0.030 0.000 0.843 210 S HN 1.767 nan 8.310 nan 0.000 0.488 211 G N 1.520 110.344 108.800 0.040 0.000 2.157 211 G HA2 -0.202 3.741 3.960 -0.030 0.000 0.248 211 G HA3 -0.202 3.741 3.960 -0.030 0.000 0.248 211 G C -0.156 174.775 174.900 0.051 0.000 0.979 211 G CA 0.113 45.239 45.100 0.043 0.000 0.650 211 G HN 0.495 nan 8.290 nan 0.000 0.529 212 K N 1.757 122.171 120.400 0.023 0.000 2.267 212 K HA 0.372 4.674 4.320 -0.030 0.000 0.282 212 K C -2.437 174.150 176.600 -0.021 0.000 1.078 212 K CA -1.746 54.548 56.287 0.011 0.000 0.903 212 K CB 2.193 34.667 32.500 -0.044 0.000 1.111 212 K HN 0.268 nan 8.250 nan 0.000 0.475 213 P HA 0.212 nan 4.420 nan 0.000 0.274 213 P C -0.970 176.289 177.300 -0.068 0.000 1.231 213 P CA -0.354 62.725 63.100 -0.034 0.000 0.790 213 P CB 1.205 32.846 31.700 -0.099 0.000 0.951 214 A N 2.498 125.291 122.820 -0.046 0.000 2.594 214 A HA 0.824 5.127 4.320 -0.030 0.000 0.295 214 A C -1.769 175.814 177.584 -0.001 0.000 1.071 214 A CA -0.584 51.287 52.037 -0.276 0.000 0.685 214 A CB 1.315 19.897 19.000 -0.698 0.000 1.285 214 A HN 0.652 nan 8.150 nan 0.000 0.405 215 Y N -2.100 118.185 120.300 -0.026 0.000 2.604 215 Y HA 0.702 5.237 4.550 -0.025 0.000 0.331 215 Y C -1.411 174.475 175.900 -0.023 0.000 1.158 215 Y CA -1.382 56.762 58.100 0.074 0.000 1.056 215 Y CB 0.954 39.464 38.460 0.084 0.000 1.330 215 Y HN 0.509 nan 8.280 nan 0.000 0.457 216 V N 2.643 122.580 119.914 0.038 0.000 2.448 216 V HA 0.699 4.802 4.120 -0.030 0.000 0.295 216 V C -0.217 175.718 176.094 -0.265 0.000 1.025 216 V CA -0.003 62.206 62.300 -0.152 0.000 0.859 216 V CB 1.897 33.566 31.823 -0.256 0.000 0.988 216 V HN 1.045 nan 8.190 nan 0.000 0.431 217 T N 0.767 115.224 114.554 -0.163 0.000 2.932 217 T HA 0.695 5.028 4.350 -0.030 0.000 0.289 217 T C -0.657 173.967 174.700 -0.127 0.000 1.039 217 T CA -0.892 61.121 62.100 -0.146 0.000 1.024 217 T CB 1.936 70.798 68.868 -0.010 0.000 1.090 217 T HN 0.644 nan 8.240 nan 0.000 0.496 218 D N 0.597 120.948 120.400 -0.081 0.000 2.478 218 D HA 0.344 4.966 4.640 -0.030 0.000 0.263 218 D C 1.226 177.587 176.300 0.102 0.000 1.153 218 D CA -1.103 52.962 54.000 0.108 0.000 1.038 218 D CB 0.669 41.544 40.800 0.125 0.000 1.120 218 D HN 0.308 nan 8.370 nan 0.000 0.564 219 R N -0.177 120.401 120.500 0.130 0.000 2.193 219 R HA -0.057 4.265 4.340 -0.030 0.000 0.229 219 R C 1.701 178.039 176.300 0.064 0.000 1.110 219 R CA 0.718 56.872 56.100 0.089 0.000 0.988 219 R CB -0.615 29.736 30.300 0.085 0.000 0.871 219 R HN 0.534 nan 8.270 nan 0.000 0.458 220 R N -0.302 120.237 120.500 0.065 0.000 2.323 220 R HA 0.072 4.394 4.340 -0.030 0.000 0.198 220 R C 0.970 177.287 176.300 0.028 0.000 0.988 220 R CA 0.670 56.799 56.100 0.048 0.000 1.041 220 R CB 0.126 30.462 30.300 0.059 0.000 0.926 220 R HN 0.341 nan 8.270 nan 0.000 0.476 221 G N 0.973 109.787 108.800 0.022 0.000 2.131 221 G HA2 -0.225 3.717 3.960 -0.030 0.000 0.201 221 G HA3 -0.225 3.717 3.960 -0.030 0.000 0.201 221 G C -0.075 174.814 174.900 -0.019 0.000 1.000 221 G CA -0.555 44.546 45.100 0.002 0.000 0.680 221 G HN 0.216 nan 8.290 nan 0.000 0.514 222 I N 1.041 121.601 120.570 -0.016 0.000 2.339 222 I HA 0.362 4.515 4.170 -0.030 0.000 0.290 222 I C 0.749 176.810 176.117 -0.094 0.000 0.994 222 I CA -1.226 60.063 61.300 -0.018 0.000 1.191 222 I CB 1.961 39.994 38.000 0.054 0.000 1.343 222 I HN -0.124 nan 8.210 nan 0.000 0.458 223 V N 7.592 127.441 119.914 -0.109 0.000 2.390 223 V HA 0.027 4.130 4.120 -0.030 0.000 0.260 223 V C 1.173 177.053 176.094 -0.355 0.000 1.043 223 V CA 0.333 62.525 62.300 -0.180 0.000 1.047 223 V CB -0.091 31.628 31.823 -0.173 0.000 1.066 223 V HN 0.696 nan 8.190 nan 0.000 0.481 224 L N 4.874 125.773 121.223 -0.541 0.000 2.253 224 L HA 0.346 4.668 4.340 -0.030 0.000 0.205 224 L C 0.502 176.888 176.870 -0.807 0.000 1.078 224 L CA 0.992 55.293 54.840 -0.898 0.000 0.805 224 L CB 0.169 41.322 42.059 -1.510 0.000 0.963 224 L HN 0.425 nan 8.230 nan 0.000 0.459 225 I N -0.731 119.457 120.570 -0.637 0.000 2.533 225 I HA 0.318 4.470 4.170 -0.030 0.000 0.290 225 I C -0.570 175.475 176.117 -0.121 0.000 1.056 225 I CA -0.119 60.914 61.300 -0.445 0.000 1.057 225 I CB 2.408 39.983 38.000 -0.709 0.000 1.240 225 I HN -0.225 nan 8.210 nan 0.000 0.423 226 T N 2.258 116.792 114.554 -0.034 0.000 3.105 226 T HA 0.150 4.482 4.350 -0.030 0.000 0.321 226 T C 0.633 175.407 174.700 0.123 0.000 1.135 226 T CA -0.311 61.874 62.100 0.142 0.000 1.053 226 T CB 1.337 70.264 68.868 0.097 0.000 1.133 226 T HN 0.689 nan 8.240 nan 0.000 0.463 227 S N 4.330 120.184 115.700 0.256 0.000 2.603 227 S HA 0.201 4.653 4.470 -0.030 0.000 0.229 227 S C 0.627 175.229 174.600 0.003 0.000 0.972 227 S CA 0.145 58.446 58.200 0.168 0.000 0.935 227 S CB -0.391 62.976 63.200 0.278 0.000 0.769 227 S HN 0.634 nan 8.310 nan 0.000 0.536 228 L N 1.740 122.918 121.223 -0.075 0.000 2.408 228 L HA 0.375 4.697 4.340 -0.030 0.000 0.257 228 L C -1.862 174.923 176.870 -0.142 0.000 1.053 228 L CA -2.300 52.397 54.840 -0.238 0.000 0.922 228 L CB 1.724 43.383 42.059 -0.666 0.000 1.261 228 L HN 0.009 nan 8.230 nan 0.000 0.458 229 P HA -0.324 nan 4.420 nan 0.000 0.222 229 P C 1.648 178.982 177.300 0.056 0.000 1.147 229 P CA 2.090 65.188 63.100 -0.003 0.000 0.958 229 P CB 0.121 31.822 31.700 0.002 0.000 0.788 230 S N -2.664 113.082 115.700 0.075 0.000 2.413 230 S HA -0.226 4.226 4.470 -0.030 0.000 0.237 230 S C 1.479 176.307 174.600 0.379 0.000 1.044 230 S CA 1.534 59.859 58.200 0.209 0.000 1.024 230 S CB -1.561 61.777 63.200 0.229 0.000 0.829 230 S HN 0.222 nan 8.310 nan 0.000 0.475 231 W N 2.109 123.379 121.300 -0.050 0.000 3.256 231 W HA 0.413 5.050 4.660 -0.037 0.000 0.269 231 W C 1.114 177.545 176.519 -0.147 0.000 1.310 231 W CA -1.650 55.621 57.345 -0.123 0.000 1.673 231 W CB -0.724 28.610 29.460 -0.210 0.000 1.115 231 W HN 0.170 nan 8.180 nan 0.000 0.686 232 R N 0.792 121.345 120.500 0.089 0.000 2.538 232 R HA 0.004 4.327 4.340 -0.030 0.000 0.282 232 R C -0.075 176.227 176.300 0.004 0.000 1.009 232 R CA 0.458 56.463 56.100 -0.158 0.000 1.063 232 R CB -0.263 29.892 30.300 -0.242 0.000 0.945 232 R HN 0.032 nan 8.270 nan 0.000 0.414 233 F N 0.354 120.337 119.950 0.054 0.000 3.018 233 F HA -0.300 4.221 4.527 -0.011 0.000 0.287 233 F C 0.160 175.963 175.800 0.005 0.000 0.813 233 F CA 0.533 58.575 58.000 0.071 0.000 1.209 233 F CB -1.604 37.527 39.000 0.219 0.000 1.321 233 F HN 0.467 nan 8.300 nan 0.000 0.477 234 M N -0.561 119.062 119.600 0.038 0.000 2.356 234 M HA 0.614 5.076 4.480 -0.030 0.000 0.219 234 M C 0.937 177.160 176.300 -0.129 0.000 1.004 234 M CA 0.222 55.467 55.300 -0.091 0.000 1.427 234 M CB 0.646 33.082 32.600 -0.274 0.000 1.197 234 M HN 0.150 nan 8.290 nan 0.000 0.739 235 T N -2.677 111.747 114.554 -0.218 0.000 2.893 235 T HA 0.437 4.769 4.350 -0.030 0.000 0.293 235 T C 0.558 175.099 174.700 -0.265 0.000 1.027 235 T CA -0.370 61.617 62.100 -0.188 0.000 0.988 235 T CB 1.736 70.532 68.868 -0.121 0.000 1.043 235 T HN 0.781 nan 8.240 nan 0.000 0.461 236 T N -0.256 114.190 114.554 -0.179 0.000 2.814 236 T HA 0.172 4.504 4.350 -0.030 0.000 0.254 236 T C 0.518 175.165 174.700 -0.088 0.000 1.037 236 T CA 0.271 62.288 62.100 -0.138 0.000 1.143 236 T CB -0.302 68.544 68.868 -0.037 0.000 0.866 236 T HN 0.631 nan 8.240 nan 0.000 0.431 237 K N 2.398 122.765 120.400 -0.055 0.000 2.156 237 K HA 0.444 4.746 4.320 -0.030 0.000 0.271 237 K C -2.833 173.742 176.600 -0.041 0.000 0.995 237 K CA -2.366 53.901 56.287 -0.034 0.000 0.890 237 K CB 0.944 33.438 32.500 -0.010 0.000 1.073 237 K HN 0.094 nan 8.250 nan 0.000 0.454 238 P HA -0.141 nan 4.420 nan 0.000 0.260 238 P C -0.570 176.718 177.300 -0.020 0.000 1.147 238 P CA 0.752 63.835 63.100 -0.029 0.000 0.758 238 P CB 0.201 31.890 31.700 -0.019 0.000 0.744 239 I N 1.716 122.273 120.570 -0.021 0.000 2.750 239 I HA 0.708 4.860 4.170 -0.030 0.000 0.308 239 I C 0.561 176.671 176.117 -0.012 0.000 1.016 239 I CA -1.357 59.936 61.300 -0.012 0.000 1.098 239 I CB 1.339 39.332 38.000 -0.011 0.000 1.279 239 I HN 0.276 nan 8.210 nan 0.000 0.454 240 A N 2.206 125.022 122.820 -0.006 0.000 2.387 240 A HA 0.580 4.883 4.320 -0.030 0.000 0.298 240 A C 0.981 178.560 177.584 -0.008 0.000 1.165 240 A CA -0.331 51.702 52.037 -0.008 0.000 0.814 240 A CB 1.040 20.037 19.000 -0.005 0.000 1.357 240 A HN 0.688 nan 8.150 nan 0.000 0.443 241 E N 0.522 120.716 120.200 -0.010 0.000 2.351 241 E HA -0.316 4.016 4.350 -0.030 0.000 0.249 241 E C 1.267 177.862 176.600 -0.007 0.000 1.062 241 E CA 2.642 59.036 56.400 -0.010 0.000 1.066 241 E CB -0.692 29.002 29.700 -0.009 0.000 0.955 241 E HN 0.832 nan 8.360 nan 0.000 0.504 242 D N -0.863 119.535 120.400 -0.003 0.000 2.192 242 D HA -0.212 4.410 4.640 -0.030 0.000 0.189 242 D C 2.099 178.401 176.300 0.003 0.000 1.007 242 D CA 2.268 56.268 54.000 0.001 0.000 0.859 242 D CB -0.110 40.693 40.800 0.004 0.000 0.936 242 D HN 0.203 nan 8.370 nan 0.000 0.447 243 R N -0.467 120.037 120.500 0.006 0.000 2.290 243 R HA 0.218 4.540 4.340 -0.030 0.000 0.197 243 R C 2.118 178.424 176.300 0.010 0.000 0.913 243 R CA -0.125 55.983 56.100 0.013 0.000 1.040 243 R CB 0.109 30.421 30.300 0.020 0.000 0.992 243 R HN 0.190 nan 8.270 nan 0.000 0.500 244 L N 0.903 122.125 121.223 -0.001 0.000 1.963 244 L HA -0.270 4.052 4.340 -0.030 0.000 0.220 244 L C 2.705 179.566 176.870 -0.014 0.000 1.076 244 L CA 1.965 56.798 54.840 -0.011 0.000 0.772 244 L CB -0.716 41.330 42.059 -0.022 0.000 0.892 244 L HN 0.217 nan 8.230 nan 0.000 0.435 245 A N -0.232 122.578 122.820 -0.016 0.000 1.877 245 A HA -0.093 4.209 4.320 -0.030 0.000 0.216 245 A C 0.136 177.719 177.584 -0.002 0.000 1.186 245 A CA 1.640 53.665 52.037 -0.019 0.000 0.620 245 A CB -1.865 17.122 19.000 -0.021 0.000 0.822 245 A HN 0.285 nan 8.150 nan 0.000 0.443 246 P HA -0.185 nan 4.420 nan 0.000 0.217 246 P C 1.233 178.562 177.300 0.047 0.000 1.151 246 P CA 1.208 64.324 63.100 0.027 0.000 0.849 246 P CB -0.135 31.583 31.700 0.029 0.000 0.787 247 I N -1.493 119.104 120.570 0.044 0.000 2.162 247 I HA -0.214 3.938 4.170 -0.030 0.000 0.238 247 I C 2.515 178.672 176.117 0.067 0.000 1.076 247 I CA 1.224 62.565 61.300 0.068 0.000 1.353 247 I CB -0.543 37.492 38.000 0.059 0.000 1.063 247 I HN -0.231 nan 8.210 nan 0.000 0.408 248 R N 0.808 121.319 120.500 0.019 0.000 2.206 248 R HA -0.328 3.994 4.340 -0.030 0.000 0.240 248 R C 2.145 178.466 176.300 0.035 0.000 1.117 248 R CA 2.501 58.595 56.100 -0.010 0.000 0.915 248 R CB -0.632 29.636 30.300 -0.054 0.000 0.888 248 R HN 0.279 nan 8.270 nan 0.000 0.432 249 E N 0.268 120.488 120.200 0.032 0.000 2.154 249 E HA -0.316 4.016 4.350 -0.030 0.000 0.240 249 E C 1.823 178.482 176.600 0.097 0.000 1.059 249 E CA 2.829 59.258 56.400 0.048 0.000 0.954 249 E CB -0.500 29.224 29.700 0.040 0.000 0.842 249 E HN 0.442 nan 8.360 nan 0.000 0.508 250 S N -0.310 115.476 115.700 0.142 0.000 2.400 250 S HA -0.133 4.320 4.470 -0.030 0.000 0.232 250 S C 2.125 176.943 174.600 0.364 0.000 1.025 250 S CA 1.359 59.716 58.200 0.263 0.000 0.993 250 S CB -0.404 62.991 63.200 0.326 0.000 0.808 250 S HN 0.359 nan 8.310 nan 0.000 0.478 251 L N 0.614 121.976 121.223 0.233 0.000 2.554 251 L HA 0.117 4.440 4.340 -0.030 0.000 0.226 251 L C 0.635 177.609 176.870 0.174 0.000 1.137 251 L CA 0.231 55.200 54.840 0.216 0.000 0.863 251 L CB -0.543 41.614 42.059 0.165 0.000 0.985 251 L HN 0.322 nan 8.230 nan 0.000 0.451 252 Q N -0.408 119.482 119.800 0.150 0.000 2.457 252 Q HA -0.260 4.062 4.340 -0.030 0.000 0.283 252 Q C -0.265 175.843 176.000 0.179 0.000 1.234 252 Q CA 0.850 56.728 55.803 0.125 0.000 0.877 252 Q CB -1.792 27.009 28.738 0.106 0.000 1.250 252 Q HN 0.370 nan 8.270 nan 0.000 0.481 253 F N -1.012 118.882 119.950 -0.093 0.000 2.566 253 F HA 0.435 4.962 4.527 -0.001 0.000 0.352 253 F C 1.293 177.008 175.800 -0.141 0.000 1.534 253 F CA -0.355 57.544 58.000 -0.168 0.000 1.097 253 F CB 0.155 38.914 39.000 -0.401 0.000 1.488 253 F HN 0.033 nan 8.300 nan 0.000 0.562 254 G N 0.841 109.572 108.800 -0.114 0.000 2.581 254 G HA2 -0.334 3.608 3.960 -0.030 0.000 0.223 254 G HA3 -0.334 3.608 3.960 -0.030 0.000 0.223 254 G C 1.493 176.184 174.900 -0.347 0.000 1.094 254 G CA 1.257 46.252 45.100 -0.176 0.000 0.736 254 G HN 0.438 nan 8.290 nan 0.000 0.588 255 D N 0.924 120.937 120.400 -0.645 0.000 2.123 255 D HA 0.068 4.691 4.640 -0.030 0.000 0.200 255 D C 2.011 177.791 176.300 -0.866 0.000 0.976 255 D CA 0.725 54.249 54.000 -0.794 0.000 0.831 255 D CB -0.383 39.870 40.800 -0.912 0.000 0.974 255 D HN 0.323 nan 8.370 nan 0.000 0.469 256 A N 1.718 123.778 122.820 -1.267 0.000 2.617 256 A HA -0.116 4.186 4.320 -0.030 0.000 0.232 256 A C -1.130 176.301 177.584 -0.255 0.000 1.027 256 A CA 0.071 51.730 52.037 -0.630 0.000 0.806 256 A CB 0.009 18.808 19.000 -0.334 0.000 0.908 256 A HN 0.206 nan 8.150 nan 0.000 0.484 257 P HA 0.030 nan 4.420 nan 0.000 0.215 257 P C 0.704 177.976 177.300 -0.046 0.000 1.157 257 P CA 1.006 64.074 63.100 -0.053 0.000 0.869 257 P CB -0.212 31.491 31.700 0.006 0.000 0.781 258 L N -2.986 118.229 121.223 -0.014 0.000 4.179 258 L HA -0.200 4.122 4.340 -0.030 0.000 0.418 258 L C -0.261 176.573 176.870 -0.060 0.000 1.168 258 L CA -0.130 54.694 54.840 -0.026 0.000 0.972 258 L CB -2.650 39.394 42.059 -0.026 0.000 2.005 258 L HN 0.021 nan 8.230 nan 0.000 0.935 259 L N 0.949 122.129 121.223 -0.072 0.000 2.380 259 L HA 0.375 4.697 4.340 -0.030 0.000 0.273 259 L C -1.763 175.005 176.870 -0.170 0.000 1.138 259 L CA -1.085 53.693 54.840 -0.104 0.000 0.832 259 L CB 0.086 42.090 42.059 -0.092 0.000 1.124 259 L HN -0.213 nan 8.230 nan 0.000 0.454 260 P HA 0.208 nan 4.420 nan 0.000 0.280 260 P C -0.792 176.241 177.300 -0.446 0.000 1.244 260 P CA -0.684 62.237 63.100 -0.298 0.000 0.784 260 P CB 0.549 32.111 31.700 -0.231 0.000 0.913 261 L N 5.223 126.021 121.223 -0.708 0.000 2.678 261 L HA -0.051 4.271 4.340 -0.030 0.000 0.285 261 L C -1.322 175.046 176.870 -0.837 0.000 1.233 261 L CA -0.442 53.719 54.840 -1.131 0.000 0.920 261 L CB -0.966 40.070 42.059 -1.705 0.000 1.176 261 L HN 0.332 nan 8.230 nan 0.000 0.495 262 P HA -0.031 nan 4.420 nan 0.000 0.240 262 P C -0.903 176.535 177.300 0.230 0.000 1.594 262 P CA 0.371 63.394 63.100 -0.129 0.000 1.184 262 P CB -0.402 31.267 31.700 -0.051 0.000 1.915 263 F N 3.377 123.228 119.950 -0.164 0.000 2.426 263 F HA 0.433 4.945 4.527 -0.026 0.000 0.348 263 F C 1.195 176.971 175.800 -0.039 0.000 1.124 263 F CA -1.598 56.352 58.000 -0.084 0.000 1.008 263 F CB 1.755 40.701 39.000 -0.091 0.000 1.139 263 F HN 0.156 nan 8.300 nan 0.000 0.452 264 R N 1.345 121.931 120.500 0.144 0.000 2.686 264 R HA 0.756 5.078 4.340 -0.030 0.000 0.286 264 R C -0.655 175.677 176.300 0.054 0.000 0.969 264 R CA -0.992 55.159 56.100 0.085 0.000 0.898 264 R CB 1.700 32.038 30.300 0.062 0.000 1.183 264 R HN 0.580 nan 8.270 nan 0.000 0.456 265 K N 1.721 122.150 120.400 0.048 0.000 3.368 265 K HA -0.090 4.212 4.320 -0.030 0.000 0.287 265 K C -0.679 175.939 176.600 0.030 0.000 1.316 265 K CA 0.634 56.941 56.287 0.032 0.000 0.841 265 K CB -1.704 30.811 32.500 0.024 0.000 1.492 265 K HN 0.641 nan 8.250 nan 0.000 0.511 266 I N 2.457 123.055 120.570 0.047 0.000 2.872 266 I HA -0.122 4.030 4.170 -0.030 0.000 0.287 266 I C 0.452 176.591 176.117 0.035 0.000 1.197 266 I CA 1.203 62.533 61.300 0.050 0.000 1.390 266 I CB -0.043 38.005 38.000 0.080 0.000 1.400 266 I HN 0.067 nan 8.210 nan 0.000 0.544 267 E N 5.691 125.907 120.200 0.027 0.000 2.244 267 E HA 0.534 4.866 4.350 -0.030 0.000 0.260 267 E C -0.731 175.881 176.600 0.019 0.000 0.884 267 E CA -0.899 55.514 56.400 0.021 0.000 0.777 267 E CB 1.947 31.657 29.700 0.016 0.000 1.197 267 E HN 0.687 nan 8.360 nan 0.000 0.416 268 A N 4.458 127.290 122.820 0.020 0.000 2.544 268 A HA 0.184 4.486 4.320 -0.030 0.000 0.301 268 A C 0.339 177.931 177.584 0.013 0.000 1.368 268 A CA -0.216 51.832 52.037 0.018 0.000 1.045 268 A CB -0.170 18.842 19.000 0.019 0.000 1.129 268 A HN 0.575 nan 8.150 nan 0.000 0.540 269 R N 2.882 123.389 120.500 0.011 0.000 2.758 269 R HA 0.037 4.359 4.340 -0.030 0.000 0.263 269 R C -1.468 174.836 176.300 0.006 0.000 1.010 269 R CA -0.851 55.253 56.100 0.007 0.000 1.114 269 R CB 0.100 30.403 30.300 0.005 0.000 0.985 269 R HN 0.427 nan 8.270 nan 0.000 0.439 270 P HA -0.236 nan 4.420 nan 0.000 0.219 270 P C 0.006 177.308 177.300 0.004 0.000 1.151 270 P CA 1.493 64.595 63.100 0.004 0.000 0.850 270 P CB 0.151 31.852 31.700 0.002 0.000 0.784 271 D N -1.994 118.408 120.400 0.003 0.000 2.312 271 D HA 0.078 4.700 4.640 -0.030 0.000 0.211 271 D C 1.372 177.674 176.300 0.003 0.000 0.964 271 D CA 1.314 55.315 54.000 0.001 0.000 0.877 271 D CB -0.846 39.953 40.800 -0.001 0.000 0.924 271 D HN 0.176 nan 8.370 nan 0.000 0.515 272 G N 0.837 109.641 108.800 0.006 0.000 2.298 272 G HA2 -0.213 3.729 3.960 -0.030 0.000 0.287 272 G HA3 -0.213 3.729 3.960 -0.030 0.000 0.287 272 G C 0.139 175.044 174.900 0.008 0.000 1.075 272 G CA 0.552 45.658 45.100 0.009 0.000 0.960 272 G HN 0.485 nan 8.290 nan 0.000 0.502 273 S N -1.396 114.308 115.700 0.007 0.000 2.607 273 S HA 0.906 5.358 4.470 -0.030 0.000 0.303 273 S C -0.236 174.372 174.600 0.013 0.000 1.086 273 S CA -0.235 57.969 58.200 0.007 0.000 0.995 273 S CB 2.709 65.909 63.200 0.000 0.000 1.084 273 S HN 0.839 nan 8.310 nan 0.000 0.507 274 S N 1.219 116.930 115.700 0.017 0.000 2.541 274 S HA 0.660 5.112 4.470 -0.030 0.000 0.280 274 S C -0.020 174.588 174.600 0.013 0.000 1.112 274 S CA -0.768 57.444 58.200 0.020 0.000 0.925 274 S CB 1.762 64.983 63.200 0.036 0.000 1.067 274 S HN 1.055 nan 8.310 nan 0.000 0.479 275 T N 1.496 116.057 114.554 0.012 0.000 2.855 275 T HA 0.531 4.863 4.350 -0.030 0.000 0.314 275 T C -0.398 174.299 174.700 -0.005 0.000 1.077 275 T CA -0.298 61.808 62.100 0.009 0.000 1.095 275 T CB 0.213 69.086 68.868 0.009 0.000 0.987 275 T HN 0.452 nan 8.240 nan 0.000 0.546 276 L N 1.841 123.058 121.223 -0.009 0.000 2.705 276 L HA 0.391 4.713 4.340 -0.030 0.000 0.260 276 L C -1.996 174.863 176.870 -0.019 0.000 0.921 276 L CA -0.456 54.332 54.840 -0.087 0.000 0.948 276 L CB 2.276 44.191 42.059 -0.239 0.000 1.427 276 L HN 0.829 nan 8.230 nan 0.000 0.432 277 D N 3.633 124.011 120.400 -0.037 0.000 2.414 277 D HA 0.732 5.354 4.640 -0.030 0.000 0.232 277 D C -0.289 176.034 176.300 0.039 0.000 1.070 277 D CA 0.170 54.199 54.000 0.048 0.000 0.839 277 D CB 2.092 42.925 40.800 0.054 0.000 1.079 277 D HN 0.647 nan 8.370 nan 0.000 0.521 278 A N 2.485 125.385 122.820 0.132 0.000 2.365 278 A HA 0.651 4.953 4.320 -0.030 0.000 0.318 278 A C -0.801 176.939 177.584 0.260 0.000 1.091 278 A CA -0.802 51.331 52.037 0.159 0.000 0.763 278 A CB 1.110 20.118 19.000 0.014 0.000 1.248 278 A HN 0.582 nan 8.150 nan 0.000 0.442 279 L N 3.022 124.407 121.223 0.269 0.000 2.312 279 L HA 0.638 4.961 4.340 -0.030 0.000 0.281 279 L C -0.918 176.183 176.870 0.384 0.000 1.070 279 L CA -0.464 54.535 54.840 0.265 0.000 0.805 279 L CB 0.502 42.681 42.059 0.199 0.000 1.174 279 L HN 0.637 nan 8.230 nan 0.000 0.434 280 L N 5.741 127.131 121.223 0.279 0.000 2.387 280 L HA 0.474 4.797 4.340 -0.030 0.000 0.266 280 L C -1.264 175.698 176.870 0.153 0.000 1.059 280 L CA -1.938 53.012 54.840 0.184 0.000 0.801 280 L CB 0.539 42.622 42.059 0.040 0.000 1.223 280 L HN 0.494 nan 8.230 nan 0.000 0.456 281 P HA -0.311 nan 4.420 nan 0.000 0.230 281 P C 1.296 178.641 177.300 0.074 0.000 1.124 281 P CA 2.116 65.261 63.100 0.074 0.000 0.985 281 P CB -0.142 31.551 31.700 -0.012 0.000 0.774 282 G N -0.760 108.072 108.800 0.054 0.000 2.957 282 G HA2 -0.229 3.714 3.960 -0.030 0.000 0.207 282 G HA3 -0.229 3.714 3.960 -0.030 0.000 0.207 282 G C 0.364 175.307 174.900 0.071 0.000 1.389 282 G CA 1.757 46.890 45.100 0.056 0.000 0.796 282 G HN 0.305 nan 8.290 nan 0.000 0.704 283 D N -2.198 118.253 120.400 0.085 0.000 4.301 283 D HA 0.138 4.760 4.640 -0.030 0.000 0.244 283 D C 1.468 177.827 176.300 0.099 0.000 1.450 283 D CA 0.348 54.399 54.000 0.085 0.000 0.805 283 D CB -0.212 40.650 40.800 0.103 0.000 1.354 283 D HN 0.143 nan 8.370 nan 0.000 0.861 284 S N -0.272 115.477 115.700 0.081 0.000 2.513 284 S HA -0.241 4.212 4.470 -0.030 0.000 0.311 284 S C 1.179 175.840 174.600 0.102 0.000 1.227 284 S CA 2.265 60.515 58.200 0.083 0.000 1.234 284 S CB -0.167 63.069 63.200 0.059 0.000 1.244 284 S HN 0.550 nan 8.310 nan 0.000 0.445 285 T N -0.909 113.702 114.554 0.095 0.000 2.883 285 T HA 0.635 4.967 4.350 -0.030 0.000 0.301 285 T C -2.110 172.654 174.700 0.107 0.000 1.158 285 T CA -0.043 62.123 62.100 0.110 0.000 1.007 285 T CB 1.916 70.831 68.868 0.078 0.000 1.186 285 T HN 0.791 nan 8.240 nan 0.000 0.499 286 A N 1.868 124.775 122.820 0.146 0.000 2.511 286 A HA 0.760 5.062 4.320 -0.030 0.000 0.292 286 A C -0.111 177.533 177.584 0.100 0.000 1.045 286 A CA -0.202 51.892 52.037 0.095 0.000 0.870 286 A CB 0.585 19.714 19.000 0.214 0.000 1.361 286 A HN 1.526 nan 8.150 nan 0.000 0.396 287 A N 1.573 124.332 122.820 -0.100 0.000 2.531 287 A HA 0.680 4.983 4.320 -0.030 0.000 0.236 287 A C -0.510 176.866 177.584 -0.347 0.000 1.062 287 A CA 0.898 52.863 52.037 -0.120 0.000 0.760 287 A CB -0.315 18.607 19.000 -0.130 0.000 0.995 287 A HN 1.340 nan 8.150 nan 0.000 0.501 288 F N -0.742 119.171 119.950 -0.061 0.000 2.744 288 F HA 0.497 5.007 4.527 -0.027 0.000 0.311 288 F C -0.765 174.990 175.800 -0.075 0.000 1.144 288 F CA -0.480 57.477 58.000 -0.072 0.000 0.938 288 F CB 1.772 40.708 39.000 -0.107 0.000 1.292 288 F HN 0.530 nan 8.300 nan 0.000 0.444 289 L N 2.531 123.887 121.223 0.221 0.000 2.362 289 L HA 0.645 4.967 4.340 -0.030 0.000 0.275 289 L C -0.858 176.045 176.870 0.055 0.000 0.998 289 L CA -0.355 54.538 54.840 0.089 0.000 0.820 289 L CB 1.585 43.673 42.059 0.047 0.000 1.270 289 L HN 0.574 nan 8.230 nan 0.000 0.415 290 R N 4.380 124.891 120.500 0.018 0.000 2.295 290 R HA 0.694 5.016 4.340 -0.030 0.000 0.324 290 R C -1.294 175.003 176.300 -0.004 0.000 0.968 290 R CA -0.541 55.562 56.100 0.005 0.000 0.837 290 R CB 1.332 31.651 30.300 0.032 0.000 1.133 290 R HN 0.566 nan 8.270 nan 0.000 0.450 291 V N 0.290 120.183 119.914 -0.035 0.000 2.919 291 V HA 0.669 4.771 4.120 -0.030 0.000 0.316 291 V C -0.547 175.503 176.094 -0.072 0.000 1.077 291 V CA -0.873 61.399 62.300 -0.046 0.000 0.977 291 V CB 2.113 33.903 31.823 -0.055 0.000 1.039 291 V HN 0.752 nan 8.190 nan 0.000 0.441 292 E N 0.436 120.602 120.200 -0.056 0.000 2.312 292 E HA 0.748 5.080 4.350 -0.030 0.000 0.267 292 E C -1.030 175.537 176.600 -0.055 0.000 0.894 292 E CA -0.682 55.681 56.400 -0.063 0.000 0.773 292 E CB 2.425 32.108 29.700 -0.028 0.000 1.241 292 E HN 0.926 nan 8.360 nan 0.000 0.432 293 T N 0.879 115.399 114.554 -0.057 0.000 2.853 293 T HA 0.394 4.726 4.350 -0.030 0.000 0.311 293 T C -1.458 173.235 174.700 -0.013 0.000 1.307 293 T CA -0.775 61.303 62.100 -0.036 0.000 1.019 293 T CB 0.965 69.803 68.868 -0.050 0.000 1.264 293 T HN 0.228 nan 8.240 nan 0.000 0.497 294 M N 3.015 122.619 119.600 0.006 0.000 2.277 294 M HA 0.412 4.874 4.480 -0.030 0.000 0.350 294 M C -0.233 176.091 176.300 0.040 0.000 1.180 294 M CA -0.752 54.565 55.300 0.029 0.000 1.103 294 M CB 1.200 33.815 32.600 0.024 0.000 1.577 294 M HN 0.369 nan 8.290 nan 0.000 0.459 295 V N 5.825 125.784 119.914 0.076 0.000 2.405 295 V HA 0.190 4.292 4.120 -0.030 0.000 0.264 295 V C -1.994 174.126 176.094 0.043 0.000 1.048 295 V CA -1.447 60.908 62.300 0.092 0.000 0.966 295 V CB 0.279 32.221 31.823 0.198 0.000 1.015 295 V HN 0.643 nan 8.190 nan 0.000 0.477 296 P HA 0.114 nan 4.420 nan 0.000 0.267 296 P C 0.702 177.994 177.300 -0.014 0.000 1.200 296 P CA 0.401 63.506 63.100 0.008 0.000 0.772 296 P CB 0.661 32.369 31.700 0.013 0.000 0.855 297 S N -1.258 114.420 115.700 -0.037 0.000 3.091 297 S HA -0.099 4.354 4.470 -0.030 0.000 0.275 297 S C 0.285 174.806 174.600 -0.132 0.000 1.306 297 S CA 1.551 59.714 58.200 -0.062 0.000 1.083 297 S CB -1.913 61.261 63.200 -0.043 0.000 1.313 297 S HN 1.023 nan 8.310 nan 0.000 0.673 298 T N -0.688 113.765 114.554 -0.168 0.000 2.792 298 T HA 0.538 4.870 4.350 -0.030 0.000 0.303 298 T C -0.217 174.346 174.700 -0.229 0.000 1.310 298 T CA -0.333 61.560 62.100 -0.346 0.000 1.007 298 T CB 1.293 69.846 68.868 -0.524 0.000 1.335 298 T HN 0.250 nan 8.240 nan 0.000 0.504 299 N N -0.352 118.182 118.700 -0.277 0.000 2.320 299 N HA 0.124 4.846 4.740 -0.030 0.000 0.237 299 N C -0.722 174.855 175.510 0.112 0.000 1.129 299 N CA -0.759 52.254 53.050 -0.062 0.000 0.854 299 N CB 0.324 38.806 38.487 -0.009 0.000 1.083 299 N HN 0.421 nan 8.380 nan 0.000 0.504 300 W N 1.803 123.099 121.300 -0.007 0.000 2.215 300 W HA 0.406 5.052 4.660 -0.025 0.000 0.342 300 W C 0.870 177.372 176.519 -0.027 0.000 1.237 300 W CA -0.926 56.400 57.345 -0.032 0.000 1.283 300 W CB 0.456 29.882 29.460 -0.056 0.000 1.131 300 W HN -0.036 nan 8.180 nan 0.000 0.606 301 R N 2.010 122.638 120.500 0.213 0.000 2.637 301 R HA 0.628 4.950 4.340 -0.030 0.000 0.291 301 R C -1.497 174.809 176.300 0.011 0.000 0.963 301 R CA -0.904 55.246 56.100 0.083 0.000 0.901 301 R CB 1.745 32.075 30.300 0.049 0.000 1.160 301 R HN 0.612 nan 8.270 nan 0.000 0.457 302 L N 2.644 123.838 121.223 -0.048 0.000 2.334 302 L HA 0.505 4.827 4.340 -0.030 0.000 0.273 302 L C -1.027 175.684 176.870 -0.265 0.000 1.013 302 L CA -0.253 54.483 54.840 -0.174 0.000 0.816 302 L CB 1.685 43.639 42.059 -0.175 0.000 1.278 302 L HN 0.674 nan 8.230 nan 0.000 0.431 303 E N 4.244 124.150 120.200 -0.490 0.000 2.292 303 E HA 0.334 4.666 4.350 -0.030 0.000 0.272 303 E C -1.629 174.609 176.600 -0.603 0.000 0.881 303 E CA -0.763 55.330 56.400 -0.512 0.000 0.754 303 E CB 2.533 31.923 29.700 -0.517 0.000 1.201 303 E HN 0.488 nan 8.360 nan 0.000 0.425 304 Q N 2.619 122.213 119.800 -0.343 0.000 2.340 304 Q HA 0.427 4.750 4.340 -0.030 0.000 0.268 304 Q C -1.303 174.624 176.000 -0.122 0.000 1.031 304 Q CA -0.699 54.946 55.803 -0.264 0.000 0.804 304 Q CB 1.615 30.203 28.738 -0.249 0.000 1.286 304 Q HN 0.497 nan 8.270 nan 0.000 0.448 305 L N 1.979 123.156 121.223 -0.077 0.000 2.264 305 L HA 0.432 4.754 4.340 -0.030 0.000 0.289 305 L C -0.150 176.791 176.870 0.117 0.000 1.044 305 L CA -0.361 54.465 54.840 -0.025 0.000 0.807 305 L CB 1.751 43.650 42.059 -0.267 0.000 1.192 305 L HN 0.475 nan 8.230 nan 0.000 0.425 306 S N 4.189 120.010 115.700 0.202 0.000 2.462 306 S HA 0.512 4.964 4.470 -0.030 0.000 0.294 306 S C -2.225 172.532 174.600 0.262 0.000 1.144 306 S CA -1.193 57.123 58.200 0.194 0.000 1.088 306 S CB 1.673 64.914 63.200 0.068 0.000 1.009 306 S HN 0.330 nan 8.310 nan 0.000 0.484 307 P HA 0.473 nan 4.420 nan 0.000 0.286 307 P C -0.803 176.347 177.300 -0.249 0.000 1.293 307 P CA -0.432 62.477 63.100 -0.319 0.000 0.770 307 P CB 0.543 32.114 31.700 -0.214 0.000 1.206 308 L N 0.000 121.026 121.223 -0.328 0.000 2.949 308 L HA 0.000 4.322 4.340 -0.030 0.000 0.249 308 L CA 0.000 54.725 54.840 -0.192 0.000 0.813 308 L CB 0.000 41.965 42.059 -0.156 0.000 0.961 308 L HN 0.000 nan 8.230 nan 0.000 0.502