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 1szf_1_A DATA FIRST_RESID 100 DATA SEQUENCE GETKEDIARK EQLKSLLPPL DNIINLYDFE YLASQTLTKQ AWAYYSSGAN DATA SEQUENCE DEVTHRENHN AYHRIFFKPK ILVDVRKVDI STDMLGSHVD VPFYVSATGL DATA SEQUENCE CKLGNPLEGE KDVARGCGQG VTKVPQMIST AASCSPEEII EAAPSDKQIQ DATA SEQUENCE WYQLYVNSDR KITDDLVKNV EKLGVKALFV TVDAPSLGQR EKDMKLKFSN DATA SEQUENCE XXXXXXXXXX XXXXXXXGAS RALSKFIDPS LTWKDIEELK KKTKLPIVIK DATA SEQUENCE GVQRTEDVIK AAEIGVSGVV LSNHGGRQLD FSRAPIEVLA ETMPILEQRN DATA SEQUENCE LKDKLEVFVD GGVRRGTDVL KALCLGAKGV GLGRPFLYAN SCYGRNGVEK DATA SEQUENCE AIEILRDEIE MSMRLLGVTS IAELKPDLLD LSTLKARTVG VPNDVLYNEV DATA SEQUENCE YEGPTLTEFE DA 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 100 G HA2 0.000 nan 3.960 nan 0.000 0.244 100 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 100 G C 0.000 174.900 174.900 -0.000 0.000 0.946 100 G CA 0.000 45.100 45.100 0.000 0.000 0.502 101 E N -0.156 120.041 120.200 -0.006 0.000 2.313 101 E HA 0.684 5.034 4.350 -0.000 0.000 0.272 101 E C 0.889 177.485 176.600 -0.008 0.000 1.038 101 E CA -0.133 56.262 56.400 -0.008 0.000 0.863 101 E CB 1.413 31.105 29.700 -0.013 0.000 1.060 101 E HN -0.014 nan 8.360 nan 0.000 0.402 102 T N 2.558 117.106 114.554 -0.010 0.000 3.040 102 T HA 0.153 4.503 4.350 -0.000 0.000 0.266 102 T C -0.779 173.916 174.700 -0.010 0.000 1.005 102 T CA -0.305 61.790 62.100 -0.008 0.000 0.906 102 T CB -0.034 68.829 68.868 -0.007 0.000 1.082 102 T HN 0.532 nan 8.240 nan 0.000 0.531 103 K N 2.144 122.537 120.400 -0.012 0.000 5.393 103 K HA -0.194 4.125 4.320 -0.000 0.000 0.381 103 K C 0.546 177.138 176.600 -0.014 0.000 1.015 103 K CA 0.865 57.144 56.287 -0.012 0.000 1.190 103 K CB -0.679 31.815 32.500 -0.010 0.000 1.752 103 K HN 0.360 nan 8.250 nan 0.000 0.409 104 E N 0.097 120.286 120.200 -0.018 0.000 1.091 104 E HA -0.142 4.208 4.350 -0.000 0.000 0.205 104 E C 0.661 177.245 176.600 -0.027 0.000 1.024 104 E CA 0.878 57.265 56.400 -0.022 0.000 0.865 104 E CB -0.914 28.775 29.700 -0.019 0.000 4.916 104 E HN 0.365 nan 8.360 nan 0.000 0.577 105 D N 0.879 121.265 120.400 -0.023 0.000 2.263 105 D HA -0.185 4.455 4.640 -0.000 0.000 0.193 105 D C 1.928 178.212 176.300 -0.026 0.000 1.013 105 D CA 2.462 56.447 54.000 -0.024 0.000 0.892 105 D CB 0.019 40.808 40.800 -0.019 0.000 0.909 105 D HN 0.315 nan 8.370 nan 0.000 0.449 106 I N -0.139 120.418 120.570 -0.023 0.000 2.703 106 I HA 0.022 4.192 4.170 -0.000 0.000 0.259 106 I C 2.434 178.535 176.117 -0.027 0.000 1.151 106 I CA 0.692 61.979 61.300 -0.022 0.000 1.470 106 I CB -1.306 36.684 38.000 -0.017 0.000 1.112 106 I HN 0.019 nan 8.210 nan 0.000 0.437 107 A N 1.406 124.209 122.820 -0.029 0.000 1.978 107 A HA -0.210 4.110 4.320 -0.000 0.000 0.220 107 A C 2.420 179.976 177.584 -0.046 0.000 1.170 107 A CA 1.507 53.523 52.037 -0.035 0.000 0.636 107 A CB -0.506 18.472 19.000 -0.036 0.000 0.810 107 A HN 0.368 nan 8.150 nan 0.000 0.448 108 R N -1.240 119.230 120.500 -0.051 0.000 2.127 108 R HA 0.007 4.347 4.340 -0.000 0.000 0.217 108 R C 2.046 178.313 176.300 -0.055 0.000 1.074 108 R CA 1.181 57.243 56.100 -0.064 0.000 0.991 108 R CB -0.175 30.085 30.300 -0.066 0.000 0.895 108 R HN 0.301 nan 8.270 nan 0.000 0.450 109 K N 1.164 121.539 120.400 -0.041 0.000 2.097 109 K HA -0.108 4.212 4.320 -0.000 0.000 0.205 109 K C 1.873 178.453 176.600 -0.033 0.000 1.050 109 K CA 1.129 57.395 56.287 -0.034 0.000 0.938 109 K CB 0.021 32.506 32.500 -0.025 0.000 0.718 109 K HN 0.111 nan 8.250 nan 0.000 0.442 110 E N 0.073 120.254 120.200 -0.032 0.000 2.077 110 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 110 E C 1.990 178.570 176.600 -0.033 0.000 0.989 110 E CA 1.319 57.703 56.400 -0.028 0.000 0.800 110 E CB 0.127 29.812 29.700 -0.025 0.000 0.746 110 E HN 0.304 nan 8.360 nan 0.000 0.452 111 Q N 0.314 120.085 119.800 -0.047 0.000 2.079 111 Q HA -0.121 4.219 4.340 -0.000 0.000 0.200 111 Q C 2.326 178.287 176.000 -0.065 0.000 0.974 111 Q CA 1.023 56.790 55.803 -0.059 0.000 0.840 111 Q CB -0.010 28.676 28.738 -0.087 0.000 0.898 111 Q HN 0.235 nan 8.270 nan 0.000 0.430 112 L N 0.873 122.054 121.223 -0.070 0.000 1.970 112 L HA -0.193 4.146 4.340 -0.000 0.000 0.212 112 L C 0.801 177.639 176.870 -0.054 0.000 1.071 112 L CA 0.975 55.769 54.840 -0.076 0.000 0.751 112 L CB -0.424 41.596 42.059 -0.066 0.000 0.889 112 L HN 0.091 nan 8.230 nan 0.000 0.432 113 K N 0.835 121.214 120.400 -0.035 0.000 2.476 113 K HA -0.170 4.149 4.320 -0.000 0.000 0.273 113 K C 0.870 177.462 176.600 -0.012 0.000 1.056 113 K CA 0.963 57.239 56.287 -0.019 0.000 1.150 113 K CB 0.328 32.819 32.500 -0.015 0.000 0.838 113 K HN 0.192 nan 8.250 nan 0.000 0.486 114 S N 5.058 120.758 115.700 0.001 0.000 3.282 114 S HA -0.097 4.372 4.470 -0.000 0.000 0.247 114 S C 1.038 175.650 174.600 0.022 0.000 1.018 114 S CA 0.192 58.403 58.200 0.019 0.000 1.207 114 S CB -0.656 62.568 63.200 0.040 0.000 1.071 114 S HN 0.653 nan 8.310 nan 0.000 0.496 115 L N 0.856 122.083 121.223 0.007 0.000 2.191 115 L HA 0.224 4.564 4.340 -0.000 0.000 0.212 115 L C 1.321 178.202 176.870 0.018 0.000 1.103 115 L CA 0.956 55.801 54.840 0.009 0.000 0.769 115 L CB -0.556 41.500 42.059 -0.006 0.000 0.908 115 L HN 0.559 nan 8.230 nan 0.000 0.438 116 L N 2.346 123.572 121.223 0.005 0.000 2.601 116 L HA 0.013 4.353 4.340 -0.000 0.000 0.277 116 L C -1.671 175.266 176.870 0.112 0.000 1.219 116 L CA -1.099 53.757 54.840 0.027 0.000 0.915 116 L CB 0.013 42.028 42.059 -0.073 0.000 1.160 116 L HN 0.043 nan 8.230 nan 0.000 0.494 117 P HA 0.207 nan 4.420 nan 0.000 0.274 117 P C -2.565 174.840 177.300 0.175 0.000 1.246 117 P CA -1.569 61.608 63.100 0.128 0.000 0.795 117 P CB -0.248 31.510 31.700 0.098 0.000 1.006 118 P HA -0.016 nan 4.420 nan 0.000 0.265 118 P C 1.162 178.454 177.300 -0.014 0.000 1.187 118 P CA -0.121 63.021 63.100 0.070 0.000 0.766 118 P CB 0.153 31.870 31.700 0.029 0.000 0.820 119 L N 3.190 124.347 121.223 -0.110 0.000 2.043 119 L HA -0.214 4.125 4.340 -0.000 0.000 0.212 119 L C 1.393 178.143 176.870 -0.202 0.000 1.075 119 L CA 2.041 56.667 54.840 -0.358 0.000 0.752 119 L CB -1.177 40.685 42.059 -0.329 0.000 0.891 119 L HN 0.315 nan 8.230 nan 0.000 0.432 120 D N -0.564 119.775 120.400 -0.102 0.000 2.311 120 D HA -0.140 4.499 4.640 -0.000 0.000 0.212 120 D C 1.428 177.684 176.300 -0.074 0.000 0.972 120 D CA 0.754 54.712 54.000 -0.069 0.000 0.887 120 D CB -0.222 40.557 40.800 -0.036 0.000 0.915 120 D HN 0.420 nan 8.370 nan 0.000 0.497 121 N N 0.043 118.696 118.700 -0.078 0.000 2.398 121 N HA 0.005 4.745 4.740 -0.000 0.000 0.188 121 N C 0.080 175.523 175.510 -0.111 0.000 1.122 121 N CA 0.031 53.039 53.050 -0.070 0.000 0.866 121 N CB 0.433 38.899 38.487 -0.034 0.000 0.970 121 N HN 0.153 nan 8.380 nan 0.000 0.462 122 I N 1.530 121.989 120.570 -0.185 0.000 2.379 122 I HA 0.085 4.255 4.170 -0.000 0.000 0.290 122 I C 1.546 177.523 176.117 -0.234 0.000 1.063 122 I CA -0.095 61.025 61.300 -0.299 0.000 1.351 122 I CB 0.361 38.011 38.000 -0.583 0.000 1.410 122 I HN -0.020 nan 8.210 nan 0.000 0.505 123 I N 5.743 126.198 120.570 -0.191 0.000 2.429 123 I HA -0.043 4.127 4.170 -0.000 0.000 0.247 123 I C 1.042 177.086 176.117 -0.122 0.000 1.099 123 I CA 0.610 61.838 61.300 -0.121 0.000 1.422 123 I CB 0.163 38.117 38.000 -0.077 0.000 1.112 123 I HN 0.701 nan 8.210 nan 0.000 0.430 124 N N -0.942 117.667 118.700 -0.151 0.000 2.774 124 N HA 0.161 4.901 4.740 -0.000 0.000 0.264 124 N C 0.008 175.408 175.510 -0.183 0.000 1.415 124 N CA -0.694 52.279 53.050 -0.129 0.000 0.815 124 N CB 2.007 40.470 38.487 -0.041 0.000 1.514 124 N HN -0.256 nan 8.380 nan 0.000 0.523 125 L N 0.256 121.360 121.223 -0.199 0.000 2.201 125 L HA 0.001 4.341 4.340 -0.000 0.000 0.212 125 L C 1.995 178.813 176.870 -0.087 0.000 1.105 125 L CA 1.356 56.119 54.840 -0.129 0.000 0.775 125 L CB -1.537 40.344 42.059 -0.296 0.000 0.913 125 L HN 0.586 nan 8.230 nan 0.000 0.440 126 Y N -0.309 120.000 120.300 0.015 0.000 2.274 126 Y HA -0.248 4.301 4.550 -0.000 0.000 0.290 126 Y C 2.354 178.273 175.900 0.032 0.000 1.145 126 Y CA 0.734 58.850 58.100 0.027 0.000 1.203 126 Y CB -0.271 38.182 38.460 -0.011 0.000 0.984 126 Y HN 0.240 nan 8.280 nan 0.000 0.533 127 D N -0.129 120.313 120.400 0.070 0.000 2.097 127 D HA -0.162 4.478 4.640 -0.000 0.000 0.195 127 D C 1.878 178.213 176.300 0.058 0.000 0.989 127 D CA 1.346 55.345 54.000 -0.002 0.000 0.827 127 D CB -0.532 40.149 40.800 -0.198 0.000 0.966 127 D HN 0.230 nan 8.370 nan 0.000 0.456 128 F N 1.357 121.389 119.950 0.136 0.000 2.126 128 F HA -0.102 4.425 4.527 -0.000 0.000 0.299 128 F C 2.492 178.358 175.800 0.110 0.000 1.096 128 F CA 0.880 58.979 58.000 0.164 0.000 1.255 128 F CB -0.689 38.407 39.000 0.160 0.000 0.997 128 F HN -0.004 nan 8.300 nan 0.000 0.479 129 E N -0.710 119.651 120.200 0.269 0.000 2.058 129 E HA -0.312 4.038 4.350 -0.000 0.000 0.194 129 E C 2.261 178.809 176.600 -0.088 0.000 0.997 129 E CA 1.642 58.005 56.400 -0.063 0.000 0.801 129 E CB -0.481 29.277 29.700 0.097 0.000 0.746 129 E HN 0.545 nan 8.360 nan 0.000 0.450 130 Y N 0.408 120.675 120.300 -0.056 0.000 2.114 130 Y HA -0.262 4.288 4.550 -0.000 0.000 0.284 130 Y C 1.965 177.771 175.900 -0.156 0.000 1.143 130 Y CA 1.227 59.259 58.100 -0.114 0.000 1.135 130 Y CB -0.229 38.195 38.460 -0.061 0.000 0.980 130 Y HN 0.074 nan 8.280 nan 0.000 0.499 131 L N 0.934 121.992 121.223 -0.275 0.000 1.990 131 L HA -0.272 4.068 4.340 -0.000 0.000 0.213 131 L C 2.811 179.500 176.870 -0.301 0.000 1.072 131 L CA 2.090 56.750 54.840 -0.301 0.000 0.755 131 L CB -2.014 40.049 42.059 0.007 0.000 0.889 131 L HN 0.469 nan 8.230 nan 0.000 0.432 132 A N -0.708 122.014 122.820 -0.164 0.000 1.908 132 A HA -0.250 4.069 4.320 -0.000 0.000 0.218 132 A C 2.518 179.884 177.584 -0.364 0.000 1.181 132 A CA 2.321 54.301 52.037 -0.095 0.000 0.627 132 A CB -0.922 18.155 19.000 0.129 0.000 0.818 132 A HN 0.584 nan 8.150 nan 0.000 0.445 133 S N -1.251 113.977 115.700 -0.787 0.000 2.419 133 S HA -0.183 4.287 4.470 -0.000 0.000 0.233 133 S C 1.769 175.818 174.600 -0.918 0.000 1.016 133 S CA 1.470 58.785 58.200 -1.474 0.000 0.974 133 S CB -0.280 62.023 63.200 -1.494 0.000 0.786 133 S HN 0.542 nan 8.310 nan 0.000 0.492 134 Q N 0.978 120.373 119.800 -0.675 0.000 2.302 134 Q HA 0.106 4.446 4.340 -0.000 0.000 0.202 134 Q C 2.194 178.004 176.000 -0.316 0.000 0.936 134 Q CA 1.699 57.212 55.803 -0.482 0.000 0.886 134 Q CB -0.423 28.001 28.738 -0.523 0.000 0.986 134 Q HN 0.922 nan 8.270 nan 0.000 0.487 135 T N -2.924 111.466 114.554 -0.273 0.000 2.990 135 T HA 0.286 4.636 4.350 -0.000 0.000 0.249 135 T C 1.087 175.731 174.700 -0.093 0.000 1.039 135 T CA -0.215 61.789 62.100 -0.159 0.000 1.036 135 T CB 0.138 68.924 68.868 -0.137 0.000 0.994 135 T HN -0.058 nan 8.240 nan 0.000 0.489 136 L N 2.279 123.460 121.223 -0.069 0.000 2.464 136 L HA 0.268 4.608 4.340 -0.000 0.000 0.264 136 L C 0.789 177.666 176.870 0.012 0.000 1.199 136 L CA -0.478 54.382 54.840 0.033 0.000 0.818 136 L CB 0.234 42.405 42.059 0.187 0.000 1.102 136 L HN 0.075 nan 8.230 nan 0.000 0.473 137 T N 1.486 116.054 114.554 0.022 0.000 2.946 137 T HA -0.062 4.288 4.350 -0.000 0.000 0.312 137 T C 1.249 175.981 174.700 0.053 0.000 1.066 137 T CA 0.075 62.181 62.100 0.011 0.000 1.138 137 T CB 0.533 69.394 68.868 -0.012 0.000 1.014 137 T HN 0.529 nan 8.240 nan 0.000 0.544 138 K N 1.830 122.256 120.400 0.044 0.000 2.127 138 K HA -0.270 4.049 4.320 -0.000 0.000 0.208 138 K C 2.430 179.089 176.600 0.099 0.000 1.047 138 K CA 2.099 58.440 56.287 0.089 0.000 0.927 138 K CB -0.022 32.509 32.500 0.050 0.000 0.716 138 K HN 0.692 nan 8.250 nan 0.000 0.450 139 Q N 0.106 119.923 119.800 0.028 0.000 2.137 139 Q HA -0.010 4.330 4.340 -0.000 0.000 0.198 139 Q C 1.882 177.852 176.000 -0.051 0.000 0.960 139 Q CA 1.363 57.158 55.803 -0.013 0.000 0.847 139 Q CB -0.138 28.569 28.738 -0.051 0.000 0.915 139 Q HN 0.204 nan 8.270 nan 0.000 0.448 140 A N 1.027 123.796 122.820 -0.085 0.000 1.902 140 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 140 A C 1.985 179.441 177.584 -0.213 0.000 1.181 140 A CA 1.281 53.157 52.037 -0.269 0.000 0.623 140 A CB -1.584 17.300 19.000 -0.194 0.000 0.818 140 A HN 0.797 nan 8.150 nan 0.000 0.443 141 W N 0.628 121.861 121.300 -0.113 0.000 2.388 141 W HA -0.113 4.547 4.660 -0.000 0.000 0.294 141 W C 2.209 178.754 176.519 0.042 0.000 1.212 141 W CA 1.535 58.890 57.345 0.018 0.000 1.271 141 W CB -0.102 29.366 29.460 0.012 0.000 1.126 141 W HN 0.434 nan 8.180 nan 0.000 0.535 142 A N -0.110 122.691 122.820 -0.031 0.000 1.873 142 A HA -0.278 4.041 4.320 -0.000 0.000 0.215 142 A C 1.809 179.317 177.584 -0.126 0.000 1.186 142 A CA 1.699 53.669 52.037 -0.111 0.000 0.616 142 A CB -1.634 17.360 19.000 -0.009 0.000 0.823 142 A HN 0.544 nan 8.150 nan 0.000 0.442 143 Y N -1.241 118.941 120.300 -0.196 0.000 2.220 143 Y HA -0.199 4.351 4.550 -0.000 0.000 0.291 143 Y C 2.185 178.063 175.900 -0.037 0.000 1.129 143 Y CA 1.768 59.783 58.100 -0.142 0.000 1.161 143 Y CB -0.305 38.052 38.460 -0.171 0.000 0.997 143 Y HN 0.414 nan 8.280 nan 0.000 0.522 144 Y N -0.733 119.457 120.300 -0.183 0.000 2.220 144 Y HA -0.199 4.351 4.550 -0.000 0.000 0.291 144 Y C 2.748 178.430 175.900 -0.363 0.000 1.129 144 Y CA 0.693 58.630 58.100 -0.271 0.000 1.161 144 Y CB -0.183 38.267 38.460 -0.017 0.000 0.997 144 Y HN 0.276 nan 8.280 nan 0.000 0.522 145 S N -0.286 115.225 115.700 -0.314 0.000 2.524 145 S HA 0.010 4.480 4.470 -0.000 0.000 0.216 145 S C 0.773 175.126 174.600 -0.413 0.000 0.987 145 S CA -0.102 57.816 58.200 -0.470 0.000 0.909 145 S CB -0.462 61.981 63.200 -1.261 0.000 0.781 145 S HN 0.241 nan 8.310 nan 0.000 0.521 146 S N 0.349 115.829 115.700 -0.367 0.000 2.617 146 S HA 0.751 5.221 4.470 -0.000 0.000 0.269 146 S C 0.385 174.782 174.600 -0.339 0.000 1.292 146 S CA -0.217 57.810 58.200 -0.289 0.000 1.010 146 S CB 1.075 64.154 63.200 -0.201 0.000 0.944 146 S HN 0.595 nan 8.310 nan 0.000 0.536 147 G N -0.347 108.297 108.800 -0.259 0.000 3.042 147 G HA2 0.711 4.671 3.960 -0.000 0.000 0.278 147 G HA3 0.711 4.671 3.960 -0.000 0.000 0.278 147 G C -0.695 174.143 174.900 -0.103 0.000 1.371 147 G CA -0.817 44.151 45.100 -0.219 0.000 1.009 147 G HN 1.146 nan 8.290 nan 0.000 0.523 148 A N -0.380 122.400 122.820 -0.066 0.000 2.401 148 A HA 0.542 4.862 4.320 -0.000 0.000 0.259 148 A C 0.985 178.561 177.584 -0.013 0.000 1.103 148 A CA 0.587 52.602 52.037 -0.036 0.000 0.789 148 A CB -0.548 18.436 19.000 -0.026 0.000 1.035 148 A HN 1.051 nan 8.150 nan 0.000 0.491 149 N N 0.986 119.689 118.700 0.004 0.000 1.211 149 N HA -0.263 4.477 4.740 -0.000 0.000 0.135 149 N C 0.164 175.689 175.510 0.025 0.000 0.603 149 N CA 2.089 55.155 53.050 0.027 0.000 0.964 149 N CB -0.674 37.845 38.487 0.053 0.000 1.307 149 N HN 0.770 nan 8.380 nan 0.000 0.501 150 D N 1.792 122.211 120.400 0.032 0.000 2.349 150 D HA 0.018 4.658 4.640 -0.000 0.000 0.224 150 D C -0.100 176.199 176.300 -0.002 0.000 1.029 150 D CA 0.691 54.708 54.000 0.028 0.000 0.879 150 D CB -0.113 40.724 40.800 0.061 0.000 0.906 150 D HN 0.489 nan 8.370 nan 0.000 0.528 151 E N -0.753 119.435 120.200 -0.020 0.000 2.868 151 E HA -0.199 4.150 4.350 -0.000 0.000 0.278 151 E C 1.375 177.956 176.600 -0.032 0.000 1.009 151 E CA 0.332 56.739 56.400 0.012 0.000 0.856 151 E CB -1.787 27.961 29.700 0.080 0.000 1.428 151 E HN 0.285 nan 8.360 nan 0.000 0.423 152 V N -1.943 117.864 119.914 -0.178 0.000 2.379 152 V HA -0.189 3.930 4.120 -0.000 0.000 0.245 152 V C 1.997 177.951 176.094 -0.233 0.000 1.044 152 V CA 2.330 64.472 62.300 -0.264 0.000 1.036 152 V CB -0.241 31.290 31.823 -0.486 0.000 0.664 152 V HN 0.303 nan 8.190 nan 0.000 0.453 153 T N 0.136 114.543 114.554 -0.245 0.000 2.746 153 T HA -0.202 4.148 4.350 -0.000 0.000 0.267 153 T C 1.762 176.462 174.700 0.001 0.000 1.039 153 T CA 2.244 64.274 62.100 -0.117 0.000 1.142 153 T CB -0.557 68.264 68.868 -0.078 0.000 0.866 153 T HN 0.870 nan 8.240 nan 0.000 0.444 154 H N 1.586 120.616 119.070 -0.067 0.000 2.289 154 H HA -0.056 4.500 4.556 -0.000 0.000 0.296 154 H C 2.354 177.682 175.328 0.001 0.000 1.091 154 H CA 1.881 57.914 56.048 -0.026 0.000 1.274 154 H CB -0.126 29.616 29.762 -0.034 0.000 1.364 154 H HN 0.194 nan 8.280 nan 0.000 0.490 155 R N -0.407 119.975 120.500 -0.196 0.000 2.093 155 R HA -0.029 4.311 4.340 -0.000 0.000 0.224 155 R C 2.388 178.638 176.300 -0.083 0.000 1.101 155 R CA 1.189 57.163 56.100 -0.211 0.000 0.979 155 R CB -0.102 30.119 30.300 -0.132 0.000 0.877 155 R HN 0.385 nan 8.270 nan 0.000 0.441 156 E N 1.040 121.199 120.200 -0.069 0.000 2.110 156 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 156 E C 1.079 177.661 176.600 -0.031 0.000 0.988 156 E CA 1.637 58.006 56.400 -0.052 0.000 0.804 156 E CB -0.258 29.404 29.700 -0.063 0.000 0.745 156 E HN 0.346 nan 8.360 nan 0.000 0.458 157 N N -1.024 117.678 118.700 0.002 0.000 2.069 157 N HA -0.298 4.442 4.740 -0.000 0.000 0.196 157 N C 1.765 177.355 175.510 0.133 0.000 1.024 157 N CA 1.587 54.672 53.050 0.058 0.000 0.869 157 N CB -0.349 38.200 38.487 0.103 0.000 1.035 157 N HN 0.323 nan 8.380 nan 0.000 0.434 158 H N 0.668 119.749 119.070 0.019 0.000 2.343 158 H HA 0.110 4.666 4.556 -0.000 0.000 0.303 158 H C 1.480 176.765 175.328 -0.072 0.000 1.068 158 H CA 1.663 57.734 56.048 0.038 0.000 1.359 158 H CB -0.098 29.625 29.762 -0.064 0.000 1.402 158 H HN 0.239 nan 8.280 nan 0.000 0.515 159 N N -0.033 118.533 118.700 -0.224 0.000 2.289 159 N HA -0.106 4.634 4.740 -0.000 0.000 0.184 159 N C 1.890 177.249 175.510 -0.251 0.000 1.016 159 N CA 0.628 53.462 53.050 -0.361 0.000 0.872 159 N CB -0.067 38.338 38.487 -0.137 0.000 0.973 159 N HN 0.435 nan 8.380 nan 0.000 0.433 160 A N 0.491 123.210 122.820 -0.169 0.000 2.019 160 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 160 A C 1.470 178.937 177.584 -0.194 0.000 1.164 160 A CA 0.983 52.923 52.037 -0.163 0.000 0.644 160 A CB -0.782 18.103 19.000 -0.191 0.000 0.805 160 A HN 0.327 nan 8.150 nan 0.000 0.449 161 Y N -0.290 119.913 120.300 -0.162 0.000 2.315 161 Y HA -0.241 4.309 4.550 -0.000 0.000 0.288 161 Y C 2.250 178.133 175.900 -0.029 0.000 1.154 161 Y CA 1.929 59.966 58.100 -0.105 0.000 1.229 161 Y CB -0.491 37.893 38.460 -0.126 0.000 0.980 161 Y HN 0.576 nan 8.280 nan 0.000 0.540 162 H N -1.247 117.760 119.070 -0.105 0.000 2.551 162 H HA 0.101 4.657 4.556 -0.000 0.000 0.266 162 H C 1.590 176.890 175.328 -0.046 0.000 0.977 162 H CA -0.087 55.874 56.048 -0.144 0.000 1.163 162 H CB 0.237 29.936 29.762 -0.106 0.000 1.381 162 H HN 0.275 nan 8.280 nan 0.000 0.581 163 R N 0.634 121.187 120.500 0.089 0.000 2.313 163 R HA 0.137 4.476 4.340 -0.000 0.000 0.199 163 R C -0.027 176.340 176.300 0.113 0.000 0.958 163 R CA 0.345 56.507 56.100 0.104 0.000 1.047 163 R CB 0.410 30.731 30.300 0.036 0.000 0.955 163 R HN 0.206 nan 8.270 nan 0.000 0.481 164 I N 0.838 121.419 120.570 0.020 0.000 2.378 164 I HA 0.271 4.440 4.170 -0.000 0.000 0.291 164 I C -0.492 175.509 176.117 -0.195 0.000 0.992 164 I CA -0.677 60.604 61.300 -0.032 0.000 1.154 164 I CB 1.228 39.166 38.000 -0.103 0.000 1.315 164 I HN -0.224 nan 8.210 nan 0.000 0.448 165 F N 4.487 124.308 119.950 -0.215 0.000 2.572 165 F HA 0.587 5.114 4.527 -0.000 0.000 0.342 165 F C -0.147 175.492 175.800 -0.268 0.000 1.064 165 F CA -0.501 57.338 58.000 -0.270 0.000 1.008 165 F CB 1.206 40.143 39.000 -0.104 0.000 1.303 165 F HN 0.104 nan 8.300 nan 0.000 0.492 166 F N 0.272 120.338 119.950 0.193 0.000 2.440 166 F HA 0.507 5.033 4.527 -0.000 0.000 0.328 166 F C -0.100 175.768 175.800 0.113 0.000 1.070 166 F CA -1.150 56.916 58.000 0.111 0.000 1.011 166 F CB 1.341 40.379 39.000 0.062 0.000 1.226 166 F HN 0.121 nan 8.300 nan 0.000 0.491 167 K N 2.728 123.319 120.400 0.318 0.000 2.679 167 K HA 0.307 4.627 4.320 -0.000 0.000 0.188 167 K C -2.668 174.006 176.600 0.123 0.000 1.055 167 K CA -1.680 54.714 56.287 0.177 0.000 1.006 167 K CB 0.700 33.278 32.500 0.130 0.000 1.317 167 K HN 0.180 nan 8.250 nan 0.000 0.584 168 P HA 0.074 nan 4.420 nan 0.000 0.276 168 P C -0.830 176.481 177.300 0.018 0.000 1.230 168 P CA -0.290 62.822 63.100 0.020 0.000 0.776 168 P CB 0.830 32.524 31.700 -0.010 0.000 0.888 169 K N 2.299 122.700 120.400 0.002 0.000 2.249 169 K HA 0.365 4.684 4.320 -0.000 0.000 0.280 169 K C 0.057 176.656 176.600 -0.003 0.000 1.033 169 K CA -0.515 55.775 56.287 0.004 0.000 0.946 169 K CB 0.591 33.093 32.500 0.002 0.000 1.005 169 K HN 0.356 nan 8.250 nan 0.000 0.469 170 I N 2.212 122.784 120.570 0.003 0.000 2.863 170 I HA 0.178 4.348 4.170 -0.000 0.000 0.311 170 I C 0.149 176.267 176.117 0.002 0.000 1.026 170 I CA -0.575 60.726 61.300 0.002 0.000 1.077 170 I CB 1.206 39.210 38.000 0.007 0.000 1.262 170 I HN 0.635 nan 8.210 nan 0.000 0.461 171 L N 3.648 124.871 121.223 0.001 0.000 3.660 171 L HA -0.165 4.175 4.340 -0.000 0.000 0.440 171 L C -1.153 175.718 176.870 0.001 0.000 1.262 171 L CA -0.056 54.784 54.840 0.001 0.000 0.837 171 L CB -1.610 40.451 42.059 0.003 0.000 1.689 171 L HN 0.226 nan 8.230 nan 0.000 0.890 172 V N -1.164 118.750 119.914 -0.001 0.000 2.715 172 V HA 0.339 4.459 4.120 -0.000 0.000 0.310 172 V C 0.300 176.392 176.094 -0.002 0.000 1.054 172 V CA -0.586 61.713 62.300 -0.001 0.000 0.928 172 V CB 2.105 33.926 31.823 -0.003 0.000 1.007 172 V HN 0.161 nan 8.190 nan 0.000 0.437 173 D N 2.883 123.283 120.400 -0.000 0.000 2.344 173 D HA 0.188 4.828 4.640 -0.000 0.000 0.253 173 D C 0.386 176.686 176.300 -0.001 0.000 1.255 173 D CA 0.088 54.088 54.000 0.000 0.000 0.894 173 D CB 1.142 41.943 40.800 0.002 0.000 1.067 173 D HN 0.431 nan 8.370 nan 0.000 0.492 174 V N 2.063 121.976 119.914 -0.003 0.000 2.915 174 V HA 0.340 4.460 4.120 -0.000 0.000 0.364 174 V C 1.725 177.817 176.094 -0.002 0.000 1.354 174 V CA -0.575 61.722 62.300 -0.004 0.000 1.213 174 V CB 0.042 31.858 31.823 -0.011 0.000 1.268 174 V HN 0.370 nan 8.190 nan 0.000 0.557 175 R N 1.151 121.651 120.500 0.000 0.000 2.080 175 R HA 0.021 4.361 4.340 -0.000 0.000 0.236 175 R C 0.654 176.956 176.300 0.004 0.000 1.137 175 R CA 1.244 57.345 56.100 0.002 0.000 0.943 175 R CB 0.179 30.480 30.300 0.003 0.000 0.846 175 R HN 0.359 nan 8.270 nan 0.000 0.431 176 K N 0.786 121.189 120.400 0.005 0.000 2.206 176 K HA 0.318 4.638 4.320 -0.000 0.000 0.264 176 K C -1.305 175.301 176.600 0.009 0.000 0.967 176 K CA -0.523 55.770 56.287 0.008 0.000 0.844 176 K CB 2.257 34.763 32.500 0.010 0.000 1.099 176 K HN -0.081 nan 8.250 nan 0.000 0.441 177 V N 2.251 122.173 119.914 0.012 0.000 2.588 177 V HA 0.200 4.320 4.120 -0.000 0.000 0.304 177 V C -0.960 175.147 176.094 0.022 0.000 1.042 177 V CA -0.879 61.429 62.300 0.014 0.000 0.877 177 V CB 2.153 33.982 31.823 0.010 0.000 0.996 177 V HN 0.700 nan 8.190 nan 0.000 0.425 178 D N 3.365 123.781 120.400 0.026 0.000 2.481 178 D HA 0.459 5.099 4.640 -0.000 0.000 0.246 178 D C 0.461 176.783 176.300 0.036 0.000 1.109 178 D CA -0.484 53.536 54.000 0.034 0.000 0.845 178 D CB 1.446 42.270 40.800 0.040 0.000 1.160 178 D HN 0.553 nan 8.370 nan 0.000 0.534 179 I N 1.224 121.815 120.570 0.036 0.000 3.914 179 I HA 0.318 4.488 4.170 -0.000 0.000 0.333 179 I C 0.049 176.171 176.117 0.008 0.000 1.449 179 I CA -0.538 60.783 61.300 0.036 0.000 1.135 179 I CB 0.099 38.132 38.000 0.055 0.000 1.073 179 I HN 0.182 nan 8.210 nan 0.000 0.401 180 S N -0.082 115.619 115.700 0.001 0.000 2.632 180 S HA 0.745 5.215 4.470 -0.000 0.000 0.271 180 S C 0.124 174.686 174.600 -0.064 0.000 1.260 180 S CA -0.017 58.142 58.200 -0.069 0.000 1.010 180 S CB 2.057 65.246 63.200 -0.019 0.000 0.965 180 S HN 0.426 nan 8.310 nan 0.000 0.534 181 T N -0.432 114.021 114.554 -0.167 0.000 2.649 181 T HA 0.401 4.751 4.350 -0.000 0.000 0.305 181 T C -2.548 172.090 174.700 -0.104 0.000 1.409 181 T CA -0.594 61.467 62.100 -0.066 0.000 1.021 181 T CB 1.039 69.909 68.868 0.004 0.000 1.726 181 T HN 0.918 nan 8.240 nan 0.000 0.475 182 D N 1.198 121.605 120.400 0.012 0.000 2.619 182 D HA 0.531 5.171 4.640 -0.000 0.000 0.241 182 D C -1.062 175.312 176.300 0.123 0.000 1.087 182 D CA -0.670 53.364 54.000 0.057 0.000 0.851 182 D CB 1.902 42.756 40.800 0.091 0.000 1.474 182 D HN 0.540 nan 8.370 nan 0.000 0.478 183 M N 1.964 121.683 119.600 0.199 0.000 2.204 183 M HA 0.177 4.657 4.480 -0.000 0.000 0.293 183 M C -0.755 175.741 176.300 0.325 0.000 0.994 183 M CA -0.882 54.628 55.300 0.350 0.000 0.925 183 M CB 2.090 35.031 32.600 0.569 0.000 1.577 183 M HN 0.244 nan 8.290 nan 0.000 0.439 184 L N 3.197 124.568 121.223 0.248 0.000 3.660 184 L HA -0.244 4.096 4.340 -0.000 0.000 0.440 184 L C 1.108 178.062 176.870 0.139 0.000 1.262 184 L CA 1.872 56.798 54.840 0.143 0.000 0.837 184 L CB -2.520 39.571 42.059 0.053 0.000 1.689 184 L HN 1.208 nan 8.230 nan 0.000 0.890 185 G N -2.341 106.531 108.800 0.119 0.000 2.267 185 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.257 185 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.257 185 G C 0.588 175.557 174.900 0.116 0.000 0.998 185 G CA 0.503 45.663 45.100 0.099 0.000 0.620 185 G HN 0.696 nan 8.290 nan 0.000 0.529 186 S N 0.728 116.518 115.700 0.151 0.000 2.616 186 S HA 0.564 5.033 4.470 -0.000 0.000 0.277 186 S C -0.105 174.580 174.600 0.141 0.000 1.234 186 S CA -0.599 57.683 58.200 0.137 0.000 1.028 186 S CB 1.436 64.714 63.200 0.129 0.000 0.988 186 S HN 0.468 nan 8.310 nan 0.000 0.522 187 H N 1.390 120.486 119.070 0.044 0.000 2.548 187 H HA 0.547 5.103 4.556 -0.000 0.000 0.331 187 H C -1.345 173.988 175.328 0.010 0.000 1.093 187 H CA -0.157 55.909 56.048 0.031 0.000 1.367 187 H CB 0.632 30.403 29.762 0.016 0.000 1.455 187 H HN 0.279 nan 8.280 nan 0.000 0.519 188 V N 5.015 124.577 119.914 -0.587 0.000 2.735 188 V HA 0.024 4.144 4.120 -0.000 0.000 0.310 188 V C 0.404 176.226 176.094 -0.453 0.000 1.061 188 V CA -0.757 61.328 62.300 -0.358 0.000 0.913 188 V CB 2.021 33.738 31.823 -0.178 0.000 1.005 188 V HN 0.819 nan 8.190 nan 0.000 0.428 189 D N 1.652 121.900 120.400 -0.253 0.000 2.350 189 D HA 0.046 4.686 4.640 -0.000 0.000 0.216 189 D C 0.136 176.331 176.300 -0.175 0.000 0.968 189 D CA 1.178 55.080 54.000 -0.164 0.000 0.894 189 D CB 0.678 41.413 40.800 -0.109 0.000 0.909 189 D HN 0.205 nan 8.370 nan 0.000 0.520 190 V N 0.237 120.007 119.914 -0.239 0.000 3.077 190 V HA 0.180 4.300 4.120 -0.000 0.000 0.299 190 V C -2.235 173.731 176.094 -0.214 0.000 1.276 190 V CA -1.280 60.845 62.300 -0.292 0.000 0.993 190 V CB 3.062 34.502 31.823 -0.640 0.000 1.076 190 V HN -0.220 nan 8.190 nan 0.000 0.434 191 P HA 0.179 nan 4.420 nan 0.000 0.261 191 P C -0.444 177.011 177.300 0.258 0.000 1.352 191 P CA 0.262 63.431 63.100 0.115 0.000 0.891 191 P CB -0.318 31.475 31.700 0.156 0.000 1.383 192 F N 0.221 120.264 119.950 0.154 0.000 2.618 192 F HA 0.770 5.297 4.527 -0.000 0.000 0.332 192 F C -0.700 175.203 175.800 0.171 0.000 1.061 192 F CA -1.938 56.145 58.000 0.139 0.000 0.974 192 F CB 0.830 39.864 39.000 0.057 0.000 1.310 192 F HN -0.157 nan 8.300 nan 0.000 0.491 193 Y N -1.208 119.256 120.300 0.274 0.000 2.625 193 Y HA 0.733 5.283 4.550 -0.000 0.000 0.338 193 Y C -1.888 173.979 175.900 -0.055 0.000 1.123 193 Y CA -2.097 56.011 58.100 0.012 0.000 1.046 193 Y CB 0.884 39.356 38.460 0.021 0.000 1.299 193 Y HN 0.552 nan 8.280 nan 0.000 0.464 194 V N 2.687 122.493 119.914 -0.181 0.000 2.408 194 V HA 0.284 4.404 4.120 -0.000 0.000 0.267 194 V C 0.412 176.445 176.094 -0.103 0.000 1.047 194 V CA -0.160 61.891 62.300 -0.415 0.000 0.937 194 V CB 0.655 32.063 31.823 -0.691 0.000 0.999 194 V HN 0.853 nan 8.190 nan 0.000 0.472 195 S N 3.984 119.616 115.700 -0.114 0.000 2.617 195 S HA 0.641 5.111 4.470 -0.000 0.000 0.269 195 S C 0.515 175.036 174.600 -0.130 0.000 1.292 195 S CA -0.198 57.972 58.200 -0.049 0.000 1.010 195 S CB 0.995 64.143 63.200 -0.086 0.000 0.944 195 S HN 1.094 nan 8.310 nan 0.000 0.536 196 A N 2.836 125.553 122.820 -0.171 0.000 2.520 196 A HA 0.480 4.800 4.320 -0.000 0.000 0.245 196 A C 0.280 177.770 177.584 -0.158 0.000 1.072 196 A CA 0.279 52.205 52.037 -0.185 0.000 0.761 196 A CB -0.170 18.686 19.000 -0.240 0.000 1.004 196 A HN 0.715 nan 8.150 nan 0.000 0.499 197 T N 1.521 116.010 114.554 -0.109 0.000 2.952 197 T HA 0.574 4.924 4.350 -0.000 0.000 0.305 197 T C 0.404 175.123 174.700 0.031 0.000 1.064 197 T CA 0.249 62.307 62.100 -0.071 0.000 1.008 197 T CB 1.437 70.225 68.868 -0.132 0.000 1.078 197 T HN 1.146 nan 8.240 nan 0.000 0.459 198 G N 1.483 110.375 108.800 0.153 0.000 2.537 198 G HA2 0.540 4.500 3.960 -0.000 0.000 0.273 198 G HA3 0.540 4.500 3.960 -0.000 0.000 0.273 198 G C 0.189 175.274 174.900 0.308 0.000 1.189 198 G CA -0.689 44.559 45.100 0.247 0.000 0.881 198 G HN 1.043 nan 8.290 nan 0.000 0.535 199 L N -0.927 120.404 121.223 0.180 0.000 3.677 199 L HA -0.216 4.124 4.340 -0.000 0.000 0.464 199 L C 1.512 178.519 176.870 0.228 0.000 1.278 199 L CA -0.563 54.348 54.840 0.118 0.000 0.806 199 L CB -2.059 39.936 42.059 -0.106 0.000 1.610 199 L HN 0.552 nan 8.230 nan 0.000 0.867 200 C N -0.571 118.829 119.300 0.167 0.000 2.437 200 C HA -0.104 4.355 4.460 -0.000 0.000 0.283 200 C C 2.473 177.558 174.990 0.158 0.000 1.424 200 C CA 0.974 60.090 59.018 0.165 0.000 1.782 200 C CB -0.542 27.237 27.740 0.064 0.000 1.833 200 C HN 0.566 nan 8.230 nan 0.000 0.532 201 K N 0.513 120.974 120.400 0.102 0.000 2.365 201 K HA 0.061 4.381 4.320 -0.000 0.000 0.199 201 K C 1.677 178.315 176.600 0.063 0.000 1.045 201 K CA 0.612 56.938 56.287 0.066 0.000 0.962 201 K CB -0.097 32.420 32.500 0.030 0.000 0.759 201 K HN 0.491 nan 8.250 nan 0.000 0.469 202 L N -0.941 120.327 121.223 0.075 0.000 2.131 202 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 202 L C 2.159 179.074 176.870 0.075 0.000 1.092 202 L CA 1.511 56.358 54.840 0.011 0.000 0.759 202 L CB -0.237 41.747 42.059 -0.124 0.000 0.903 202 L HN 0.344 nan 8.230 nan 0.000 0.435 203 G N -2.006 106.935 108.800 0.234 0.000 2.673 203 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.208 203 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.208 203 G C 0.574 175.569 174.900 0.158 0.000 1.128 203 G CA -0.102 45.162 45.100 0.272 0.000 0.805 203 G HN 0.163 nan 8.290 nan 0.000 0.526 204 N N 0.697 119.474 118.700 0.129 0.000 2.904 204 N HA 0.274 5.014 4.740 -0.000 0.000 0.257 204 N C -1.743 173.800 175.510 0.055 0.000 1.363 204 N CA -1.939 51.156 53.050 0.076 0.000 0.856 204 N CB 2.046 40.572 38.487 0.065 0.000 1.166 204 N HN -0.083 nan 8.380 nan 0.000 0.499 205 P HA -0.159 nan 4.420 nan 0.000 0.216 205 P C 1.501 178.814 177.300 0.021 0.000 1.153 205 P CA 0.691 63.806 63.100 0.026 0.000 0.858 205 P CB 0.669 32.378 31.700 0.015 0.000 0.789 206 L N -0.615 120.621 121.223 0.021 0.000 2.109 206 L HA -0.059 4.281 4.340 -0.000 0.000 0.207 206 L C 2.211 179.093 176.870 0.019 0.000 1.086 206 L CA 1.931 56.782 54.840 0.018 0.000 0.760 206 L CB -1.158 40.911 42.059 0.017 0.000 0.910 206 L HN -0.036 nan 8.230 nan 0.000 0.437 207 E N -2.137 118.077 120.200 0.024 0.000 2.467 207 E HA 0.239 4.589 4.350 -0.000 0.000 0.213 207 E C 1.422 178.036 176.600 0.025 0.000 0.823 207 E CA 0.718 57.131 56.400 0.022 0.000 1.233 207 E CB 0.239 29.952 29.700 0.022 0.000 1.233 207 E HN 0.217 nan 8.360 nan 0.000 0.585 208 G N 2.571 111.391 108.800 0.033 0.000 2.651 208 G HA2 -0.440 3.519 3.960 -0.000 0.000 0.315 208 G HA3 -0.440 3.519 3.960 -0.000 0.000 0.315 208 G C 0.910 175.824 174.900 0.024 0.000 1.258 208 G CA 1.143 46.266 45.100 0.038 0.000 1.002 208 G HN 0.292 nan 8.290 nan 0.000 0.551 209 E N 0.794 121.006 120.200 0.020 0.000 2.274 209 E HA 0.089 4.439 4.350 -0.000 0.000 0.194 209 E C 2.477 179.074 176.600 -0.005 0.000 0.996 209 E CA 1.262 57.664 56.400 0.003 0.000 0.840 209 E CB -0.060 29.645 29.700 0.008 0.000 0.772 209 E HN 0.584 nan 8.360 nan 0.000 0.491 210 K N 0.434 120.837 120.400 0.004 0.000 2.209 210 K HA -0.130 4.189 4.320 -0.000 0.000 0.204 210 K C 1.088 177.686 176.600 -0.004 0.000 1.048 210 K CA 1.151 57.437 56.287 -0.001 0.000 0.940 210 K CB 0.036 32.539 32.500 0.006 0.000 0.729 210 K HN 0.057 nan 8.250 nan 0.000 0.451 211 D N 0.159 120.560 120.400 0.002 0.000 2.269 211 D HA -0.105 4.535 4.640 -0.000 0.000 0.208 211 D C 1.708 178.004 176.300 -0.006 0.000 0.963 211 D CA 0.467 54.470 54.000 0.005 0.000 0.864 211 D CB 0.252 41.063 40.800 0.018 0.000 0.936 211 D HN 0.069 nan 8.370 nan 0.000 0.505 212 V N -0.518 119.383 119.914 -0.022 0.000 2.535 212 V HA 0.065 4.185 4.120 -0.000 0.000 0.246 212 V C 2.059 178.110 176.094 -0.072 0.000 1.045 212 V CA 1.525 63.796 62.300 -0.048 0.000 1.058 212 V CB -0.237 31.543 31.823 -0.071 0.000 0.689 212 V HN 0.078 nan 8.190 nan 0.000 0.461 213 A N 0.706 123.489 122.820 -0.063 0.000 1.908 213 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 213 A C 2.369 179.920 177.584 -0.055 0.000 1.181 213 A CA 2.150 54.145 52.037 -0.069 0.000 0.627 213 A CB -0.645 18.325 19.000 -0.050 0.000 0.818 213 A HN 0.619 nan 8.150 nan 0.000 0.445 214 R N -1.132 119.349 120.500 -0.033 0.000 2.070 214 R HA -0.089 4.251 4.340 -0.000 0.000 0.233 214 R C 2.457 178.746 176.300 -0.017 0.000 1.137 214 R CA 1.249 57.338 56.100 -0.020 0.000 0.945 214 R CB -0.694 29.603 30.300 -0.005 0.000 0.845 214 R HN 0.531 nan 8.270 nan 0.000 0.430 215 G N 0.078 108.871 108.800 -0.011 0.000 2.422 215 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.218 215 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.218 215 G C 1.403 176.299 174.900 -0.007 0.000 1.146 215 G CA 0.839 45.943 45.100 0.007 0.000 0.769 215 G HN 0.355 nan 8.290 nan 0.000 0.547 216 C N 0.129 119.396 119.300 -0.054 0.000 2.432 216 C HA 0.252 4.712 4.460 -0.000 0.000 0.280 216 C C 2.737 177.675 174.990 -0.087 0.000 1.353 216 C CA 0.894 59.854 59.018 -0.097 0.000 1.766 216 C CB -0.558 27.080 27.740 -0.169 0.000 1.924 216 C HN 0.521 nan 8.230 nan 0.000 0.509 217 G N -0.702 108.059 108.800 -0.065 0.000 3.274 217 G HA2 0.071 4.031 3.960 -0.000 0.000 0.250 217 G HA3 0.071 4.031 3.960 -0.000 0.000 0.250 217 G C 1.392 176.271 174.900 -0.034 0.000 1.024 217 G CA 0.373 45.437 45.100 -0.060 0.000 0.840 217 G HN 0.654 nan 8.290 nan 0.000 0.522 218 Q N 0.310 120.097 119.800 -0.021 0.000 2.137 218 Q HA 0.193 4.533 4.340 -0.000 0.000 0.198 218 Q C 1.408 177.406 176.000 -0.003 0.000 0.960 218 Q CA 0.996 56.793 55.803 -0.009 0.000 0.847 218 Q CB -0.177 28.561 28.738 -0.000 0.000 0.915 218 Q HN 0.196 nan 8.270 nan 0.000 0.448 219 G N 0.959 109.759 108.800 0.001 0.000 2.525 219 G HA2 0.294 4.253 3.960 -0.000 0.000 0.287 219 G HA3 0.294 4.253 3.960 -0.000 0.000 0.287 219 G C 0.937 175.839 174.900 0.004 0.000 1.350 219 G CA 0.098 45.202 45.100 0.008 0.000 1.039 219 G HN 0.306 nan 8.290 nan 0.000 0.513 220 V N -2.946 116.974 119.914 0.010 0.000 2.626 220 V HA 0.089 4.209 4.120 -0.000 0.000 0.252 220 V C 1.011 177.108 176.094 0.005 0.000 1.067 220 V CA 1.633 63.938 62.300 0.008 0.000 1.081 220 V CB -0.926 30.904 31.823 0.013 0.000 0.686 220 V HN 0.373 nan 8.190 nan 0.000 0.468 221 T N 3.633 118.190 114.554 0.006 0.000 2.788 221 T HA 0.437 4.787 4.350 -0.000 0.000 0.296 221 T C -0.306 174.374 174.700 -0.034 0.000 1.009 221 T CA -0.591 61.504 62.100 -0.009 0.000 0.949 221 T CB 1.020 69.898 68.868 0.017 0.000 0.946 221 T HN 0.481 nan 8.240 nan 0.000 0.453 222 K N 2.482 122.842 120.400 -0.068 0.000 2.130 222 K HA 0.694 5.014 4.320 -0.000 0.000 0.268 222 K C -0.745 175.745 176.600 -0.183 0.000 0.983 222 K CA -0.817 55.407 56.287 -0.105 0.000 0.893 222 K CB 2.073 34.514 32.500 -0.098 0.000 1.066 222 K HN 0.244 nan 8.250 nan 0.000 0.450 223 V N 3.246 123.032 119.914 -0.213 0.000 2.604 223 V HA 0.263 4.383 4.120 -0.000 0.000 0.305 223 V C -2.345 173.548 176.094 -0.335 0.000 1.043 223 V CA -2.342 59.775 62.300 -0.306 0.000 0.888 223 V CB 1.941 33.605 31.823 -0.265 0.000 0.995 223 V HN 0.629 nan 8.190 nan 0.000 0.429 224 P HA 0.122 nan 4.420 nan 0.000 0.266 224 P C -1.014 175.953 177.300 -0.555 0.000 1.195 224 P CA 0.075 62.773 63.100 -0.671 0.000 0.768 224 P CB 0.376 31.429 31.700 -1.079 0.000 0.838 225 Q N 2.825 122.292 119.800 -0.556 0.000 2.330 225 Q HA 0.484 4.824 4.340 -0.000 0.000 0.269 225 Q C -1.229 174.607 176.000 -0.272 0.000 1.022 225 Q CA -0.716 54.876 55.803 -0.351 0.000 0.796 225 Q CB 1.205 29.785 28.738 -0.263 0.000 1.271 225 Q HN 0.405 nan 8.270 nan 0.000 0.450 226 M N 5.870 125.373 119.600 -0.162 0.000 2.063 226 M HA 0.369 4.849 4.480 -0.000 0.000 0.348 226 M C -1.208 175.007 176.300 -0.142 0.000 1.180 226 M CA -0.539 54.687 55.300 -0.124 0.000 1.059 226 M CB 0.464 32.919 32.600 -0.242 0.000 1.544 226 M HN 0.650 nan 8.290 nan 0.000 0.447 227 I N 3.281 123.794 120.570 -0.096 0.000 2.496 227 I HA 0.093 4.263 4.170 -0.000 0.000 0.285 227 I C 0.514 176.488 176.117 -0.238 0.000 1.080 227 I CA 0.045 61.296 61.300 -0.082 0.000 1.404 227 I CB 1.358 39.413 38.000 0.092 0.000 1.403 227 I HN 0.612 nan 8.210 nan 0.000 0.539 228 S N 3.536 119.143 115.700 -0.155 0.000 2.554 228 S HA 0.176 4.646 4.470 -0.000 0.000 0.278 228 S C 1.220 175.767 174.600 -0.089 0.000 1.242 228 S CA -0.576 57.523 58.200 -0.168 0.000 1.051 228 S CB 1.238 64.406 63.200 -0.055 0.000 0.986 228 S HN 0.717 nan 8.310 nan 0.000 0.502 229 T N 4.120 118.612 114.554 -0.104 0.000 2.803 229 T HA -0.071 4.279 4.350 -0.000 0.000 0.269 229 T C 1.379 176.258 174.700 0.298 0.000 1.052 229 T CA 1.569 63.762 62.100 0.156 0.000 1.136 229 T CB -0.309 68.687 68.868 0.212 0.000 0.864 229 T HN 0.749 nan 8.240 nan 0.000 0.467 230 A N 0.741 123.717 122.820 0.261 0.000 2.411 230 A HA 0.689 5.009 4.320 -0.000 0.000 0.251 230 A C 0.957 178.623 177.584 0.138 0.000 1.317 230 A CA -0.234 51.935 52.037 0.221 0.000 0.904 230 A CB -0.506 18.648 19.000 0.258 0.000 0.993 230 A HN 0.462 nan 8.150 nan 0.000 0.504 231 A N -0.293 122.599 122.820 0.120 0.000 2.425 231 A HA 0.469 4.789 4.320 -0.000 0.000 0.249 231 A C 1.410 179.037 177.584 0.072 0.000 1.084 231 A CA 0.316 52.405 52.037 0.086 0.000 0.781 231 A CB 0.222 19.268 19.000 0.077 0.000 1.019 231 A HN 0.440 nan 8.150 nan 0.000 0.490 232 S N 0.482 116.214 115.700 0.053 0.000 2.368 232 S HA -0.102 4.368 4.470 -0.000 0.000 0.224 232 S C 0.869 175.492 174.600 0.038 0.000 1.029 232 S CA 1.003 59.223 58.200 0.034 0.000 0.988 232 S CB -0.524 62.692 63.200 0.027 0.000 0.838 232 S HN 0.805 nan 8.310 nan 0.000 0.462 233 C N 2.945 122.271 119.300 0.043 0.000 2.500 233 C HA 0.623 5.083 4.460 -0.000 0.000 0.367 233 C C 1.291 176.316 174.990 0.058 0.000 1.283 233 C CA -1.369 57.674 59.018 0.042 0.000 2.456 233 C CB 0.421 28.181 27.740 0.034 0.000 2.457 233 C HN 0.588 nan 8.230 nan 0.000 0.632 234 S N 1.785 117.516 115.700 0.053 0.000 2.601 234 S HA 0.280 4.750 4.470 -0.000 0.000 0.271 234 S C -1.606 173.034 174.600 0.067 0.000 1.305 234 S CA -0.695 57.543 58.200 0.063 0.000 1.022 234 S CB 0.734 63.960 63.200 0.044 0.000 0.940 234 S HN 0.637 nan 8.310 nan 0.000 0.525 235 P HA -0.191 nan 4.420 nan 0.000 0.216 235 P C 1.399 178.716 177.300 0.029 0.000 1.150 235 P CA 1.434 64.581 63.100 0.077 0.000 0.843 235 P CB -0.107 31.613 31.700 0.033 0.000 0.787 236 E N 1.088 121.295 120.200 0.012 0.000 2.051 236 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 236 E C 1.890 178.495 176.600 0.008 0.000 0.991 236 E CA 1.213 57.615 56.400 0.002 0.000 0.799 236 E CB -1.148 28.550 29.700 -0.003 0.000 0.748 236 E HN 0.386 nan 8.360 nan 0.000 0.449 237 E N 0.641 120.850 120.200 0.015 0.000 2.118 237 E HA -0.127 4.223 4.350 -0.000 0.000 0.195 237 E C 2.303 178.910 176.600 0.012 0.000 0.992 237 E CA 1.108 57.516 56.400 0.013 0.000 0.804 237 E CB -0.186 29.525 29.700 0.018 0.000 0.741 237 E HN 0.316 nan 8.360 nan 0.000 0.458 238 I N 0.355 120.936 120.570 0.018 0.000 2.406 238 I HA -0.189 3.980 4.170 -0.000 0.000 0.249 238 I C 2.187 178.304 176.117 0.001 0.000 1.122 238 I CA 0.667 61.975 61.300 0.012 0.000 1.431 238 I CB 0.006 38.022 38.000 0.026 0.000 1.087 238 I HN 0.054 nan 8.210 nan 0.000 0.424 239 I N 0.917 121.489 120.570 0.004 0.000 2.353 239 I HA -0.253 3.917 4.170 -0.000 0.000 0.248 239 I C 2.637 178.747 176.117 -0.012 0.000 1.119 239 I CA 1.351 62.647 61.300 -0.006 0.000 1.417 239 I CB -0.297 37.701 38.000 -0.004 0.000 1.078 239 I HN 0.309 nan 8.210 nan 0.000 0.421 240 E N 1.749 121.945 120.200 -0.007 0.000 2.285 240 E HA -0.139 4.211 4.350 -0.000 0.000 0.194 240 E C 2.041 178.636 176.600 -0.009 0.000 0.997 240 E CA 1.005 57.400 56.400 -0.008 0.000 0.845 240 E CB -0.104 29.593 29.700 -0.005 0.000 0.782 240 E HN 0.430 nan 8.360 nan 0.000 0.491 241 A N 1.655 124.470 122.820 -0.008 0.000 2.121 241 A HA 0.213 4.533 4.320 -0.000 0.000 0.218 241 A C 1.573 179.146 177.584 -0.018 0.000 1.154 241 A CA 0.653 52.685 52.037 -0.010 0.000 0.679 241 A CB -0.471 18.524 19.000 -0.007 0.000 0.795 241 A HN 0.388 nan 8.150 nan 0.000 0.458 242 A N 0.883 123.688 122.820 -0.025 0.000 2.537 242 A HA 0.383 4.703 4.320 -0.000 0.000 0.260 242 A C -0.969 176.598 177.584 -0.028 0.000 1.082 242 A CA -0.478 51.538 52.037 -0.035 0.000 0.765 242 A CB -0.049 18.924 19.000 -0.045 0.000 1.019 242 A HN 0.291 nan 8.150 nan 0.000 0.507 243 P HA 0.055 nan 4.420 nan 0.000 0.241 243 P C -0.095 177.191 177.300 -0.023 0.000 1.191 243 P CA 0.651 63.738 63.100 -0.021 0.000 0.771 243 P CB 0.355 32.045 31.700 -0.017 0.000 0.929 244 S N 0.086 115.767 115.700 -0.031 0.000 2.500 244 S HA 0.211 4.681 4.470 -0.000 0.000 0.301 244 S C 0.431 175.012 174.600 -0.032 0.000 1.092 244 S CA -0.576 57.605 58.200 -0.030 0.000 1.030 244 S CB 1.577 64.756 63.200 -0.035 0.000 1.031 244 S HN -0.097 nan 8.310 nan 0.000 0.483 245 D N 1.782 122.168 120.400 -0.024 0.000 2.265 245 D HA -0.072 4.568 4.640 -0.000 0.000 0.208 245 D C 1.223 177.508 176.300 -0.025 0.000 0.977 245 D CA 1.278 55.265 54.000 -0.022 0.000 0.871 245 D CB 0.152 40.943 40.800 -0.015 0.000 0.925 245 D HN 0.422 nan 8.370 nan 0.000 0.485 246 K N 0.178 120.561 120.400 -0.027 0.000 2.314 246 K HA 0.011 4.331 4.320 -0.000 0.000 0.198 246 K C 0.926 177.496 176.600 -0.049 0.000 1.045 246 K CA -0.104 56.167 56.287 -0.025 0.000 0.988 246 K CB 0.250 32.742 32.500 -0.013 0.000 0.783 246 K HN 0.243 nan 8.250 nan 0.000 0.484 247 Q N 1.795 121.553 119.800 -0.070 0.000 2.332 247 Q HA 0.115 4.455 4.340 -0.000 0.000 0.263 247 Q C -0.328 175.583 176.000 -0.149 0.000 0.979 247 Q CA -0.413 55.321 55.803 -0.114 0.000 0.885 247 Q CB 0.603 29.275 28.738 -0.111 0.000 1.218 247 Q HN 0.181 nan 8.270 nan 0.000 0.405 248 I N 0.179 120.609 120.570 -0.235 0.000 2.392 248 I HA 0.353 4.523 4.170 -0.000 0.000 0.295 248 I C -1.118 174.734 176.117 -0.442 0.000 0.985 248 I CA -0.329 60.786 61.300 -0.307 0.000 1.221 248 I CB 1.913 39.719 38.000 -0.323 0.000 1.366 248 I HN 0.698 nan 8.210 nan 0.000 0.467 249 Q N 5.723 125.322 119.800 -0.334 0.000 2.321 249 Q HA 0.438 4.777 4.340 -0.000 0.000 0.270 249 Q C -1.672 174.261 176.000 -0.111 0.000 1.032 249 Q CA -0.590 55.054 55.803 -0.264 0.000 0.784 249 Q CB 1.992 30.665 28.738 -0.108 0.000 1.264 249 Q HN 0.623 nan 8.270 nan 0.000 0.448 250 W N 1.244 122.522 121.300 -0.036 0.000 2.578 250 W HA 0.406 5.066 4.660 -0.000 0.000 0.364 250 W C -0.644 175.919 176.519 0.073 0.000 1.144 250 W CA -0.995 56.366 57.345 0.027 0.000 1.242 250 W CB 0.753 30.194 29.460 -0.032 0.000 1.382 250 W HN 0.552 nan 8.180 nan 0.000 0.625 251 Y N 1.785 122.249 120.300 0.274 0.000 2.350 251 Y HA 0.200 4.750 4.550 -0.000 0.000 0.338 251 Y C 0.120 176.086 175.900 0.110 0.000 0.961 251 Y CA -0.666 57.510 58.100 0.127 0.000 1.100 251 Y CB 1.361 39.870 38.460 0.081 0.000 1.179 251 Y HN 0.192 nan 8.280 nan 0.000 0.454 252 Q N 6.495 125.855 119.800 -0.733 0.000 2.278 252 Q HA 0.314 4.654 4.340 -0.000 0.000 0.257 252 Q C -2.098 173.498 176.000 -0.673 0.000 0.928 252 Q CA -0.707 54.779 55.803 -0.528 0.000 0.932 252 Q CB 1.585 30.055 28.738 -0.447 0.000 1.221 252 Q HN 0.809 nan 8.270 nan 0.000 0.434 253 L N 5.215 126.245 121.223 -0.322 0.000 2.341 253 L HA 0.447 4.786 4.340 -0.000 0.000 0.278 253 L C -1.807 174.917 176.870 -0.244 0.000 1.005 253 L CA -0.480 54.272 54.840 -0.147 0.000 0.818 253 L CB 1.258 43.349 42.059 0.053 0.000 1.259 253 L HN 0.479 nan 8.230 nan 0.000 0.418 254 Y N 4.147 124.409 120.300 -0.063 0.000 2.335 254 Y HA 0.445 4.995 4.550 -0.000 0.000 0.339 254 Y C 0.072 175.884 175.900 -0.146 0.000 0.987 254 Y CA -0.626 57.411 58.100 -0.104 0.000 1.140 254 Y CB 1.798 40.166 38.460 -0.153 0.000 1.173 254 Y HN 0.458 nan 8.280 nan 0.000 0.486 255 V N 4.552 124.502 119.914 0.060 0.000 2.508 255 V HA 0.261 4.380 4.120 -0.000 0.000 0.281 255 V C 0.017 176.079 176.094 -0.054 0.000 1.041 255 V CA -0.455 61.838 62.300 -0.011 0.000 1.016 255 V CB 0.398 32.214 31.823 -0.012 0.000 0.984 255 V HN 0.903 nan 8.190 nan 0.000 0.478 256 N N 4.533 123.176 118.700 -0.096 0.000 2.467 256 N HA 0.199 4.938 4.740 -0.000 0.000 0.262 256 N C 1.272 176.752 175.510 -0.050 0.000 1.234 256 N CA 0.437 53.419 53.050 -0.113 0.000 0.952 256 N CB 1.495 39.910 38.487 -0.120 0.000 1.158 256 N HN 0.794 nan 8.380 nan 0.000 0.463 257 S N 0.142 115.824 115.700 -0.031 0.000 2.399 257 S HA -0.149 4.321 4.470 -0.000 0.000 0.231 257 S C 0.051 174.646 174.600 -0.008 0.000 1.022 257 S CA 0.912 59.105 58.200 -0.012 0.000 0.983 257 S CB -0.207 62.994 63.200 0.001 0.000 0.803 257 S HN 0.650 nan 8.310 nan 0.000 0.480 258 D N 0.992 121.387 120.400 -0.008 0.000 2.422 258 D HA 0.120 4.760 4.640 -0.000 0.000 0.227 258 D C 0.876 177.169 176.300 -0.012 0.000 1.190 258 D CA -0.282 53.715 54.000 -0.004 0.000 0.905 258 D CB 0.390 41.193 40.800 0.005 0.000 1.034 258 D HN -0.046 nan 8.370 nan 0.000 0.507 259 R N 3.086 123.580 120.500 -0.011 0.000 2.280 259 R HA -0.037 4.303 4.340 -0.000 0.000 0.207 259 R C 1.686 177.979 176.300 -0.011 0.000 1.043 259 R CA 0.168 56.260 56.100 -0.013 0.000 1.006 259 R CB -0.078 30.216 30.300 -0.009 0.000 0.885 259 R HN 0.462 nan 8.270 nan 0.000 0.467 260 K N 1.021 121.417 120.400 -0.007 0.000 2.057 260 K HA -0.035 4.285 4.320 -0.000 0.000 0.207 260 K C 2.085 178.681 176.600 -0.007 0.000 1.049 260 K CA 1.021 57.305 56.287 -0.005 0.000 0.931 260 K CB -0.109 32.391 32.500 -0.001 0.000 0.714 260 K HN 0.122 nan 8.250 nan 0.000 0.440 261 I N 0.546 121.112 120.570 -0.007 0.000 2.208 261 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 261 I C 2.165 178.272 176.117 -0.017 0.000 1.097 261 I CA 1.425 62.720 61.300 -0.008 0.000 1.363 261 I CB -0.424 37.572 38.000 -0.006 0.000 1.051 261 I HN 0.161 nan 8.210 nan 0.000 0.413 262 T N -0.516 114.024 114.554 -0.024 0.000 2.821 262 T HA -0.210 4.140 4.350 -0.000 0.000 0.267 262 T C 1.524 176.215 174.700 -0.016 0.000 1.046 262 T CA 1.744 63.832 62.100 -0.021 0.000 1.139 262 T CB -0.338 68.516 68.868 -0.024 0.000 0.871 262 T HN 0.382 nan 8.240 nan 0.000 0.454 263 D N 0.926 121.317 120.400 -0.015 0.000 2.104 263 D HA -0.131 4.509 4.640 -0.000 0.000 0.194 263 D C 1.807 178.095 176.300 -0.021 0.000 0.994 263 D CA 1.073 55.064 54.000 -0.016 0.000 0.830 263 D CB -0.058 40.735 40.800 -0.012 0.000 0.959 263 D HN 0.174 nan 8.370 nan 0.000 0.452 264 D N -0.050 120.339 120.400 -0.019 0.000 2.117 264 D HA -0.137 4.503 4.640 -0.000 0.000 0.197 264 D C 2.186 178.462 176.300 -0.040 0.000 0.987 264 D CA 0.403 54.389 54.000 -0.024 0.000 0.829 264 D CB -0.341 40.450 40.800 -0.015 0.000 0.961 264 D HN 0.287 nan 8.370 nan 0.000 0.460 265 L N 0.487 121.686 121.223 -0.041 0.000 2.017 265 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 265 L C 2.383 179.181 176.870 -0.120 0.000 1.073 265 L CA 0.815 55.611 54.840 -0.073 0.000 0.745 265 L CB -0.096 41.944 42.059 -0.032 0.000 0.894 265 L HN -0.060 nan 8.230 nan 0.000 0.432 266 V N -0.061 119.810 119.914 -0.071 0.000 2.343 266 V HA -0.324 3.796 4.120 -0.000 0.000 0.247 266 V C 2.435 178.484 176.094 -0.075 0.000 1.051 266 V CA 1.832 64.091 62.300 -0.068 0.000 1.036 266 V CB -0.488 31.319 31.823 -0.026 0.000 0.654 266 V HN 0.421 nan 8.190 nan 0.000 0.451 267 K N 0.112 120.478 120.400 -0.057 0.000 2.026 267 K HA -0.210 4.109 4.320 -0.000 0.000 0.208 267 K C 2.177 178.739 176.600 -0.063 0.000 1.048 267 K CA 1.858 58.116 56.287 -0.048 0.000 0.929 267 K CB -0.393 32.087 32.500 -0.034 0.000 0.713 267 K HN 0.550 nan 8.250 nan 0.000 0.439 268 N N 0.661 119.313 118.700 -0.079 0.000 2.069 268 N HA -0.178 4.562 4.740 -0.000 0.000 0.191 268 N C 1.820 177.257 175.510 -0.122 0.000 1.031 268 N CA 1.836 54.832 53.050 -0.090 0.000 0.852 268 N CB 0.117 38.548 38.487 -0.092 0.000 1.018 268 N HN 0.104 nan 8.380 nan 0.000 0.423 269 V N -1.025 118.773 119.914 -0.193 0.000 2.719 269 V HA -0.057 4.062 4.120 -0.000 0.000 0.252 269 V C 1.741 177.768 176.094 -0.111 0.000 1.065 269 V CA 1.440 63.603 62.300 -0.228 0.000 1.086 269 V CB -0.637 30.873 31.823 -0.522 0.000 0.700 269 V HN 0.313 nan 8.190 nan 0.000 0.467 270 E N 0.971 121.126 120.200 -0.076 0.000 2.106 270 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 270 E C 2.151 178.733 176.600 -0.029 0.000 0.984 270 E CA 1.127 57.507 56.400 -0.034 0.000 0.806 270 E CB -0.321 29.366 29.700 -0.022 0.000 0.750 270 E HN 0.588 nan 8.360 nan 0.000 0.458 271 K N 1.164 121.541 120.400 -0.038 0.000 2.009 271 K HA -0.118 4.202 4.320 -0.000 0.000 0.210 271 K C 2.088 178.671 176.600 -0.028 0.000 1.049 271 K CA 1.176 57.445 56.287 -0.030 0.000 0.929 271 K CB -0.145 32.335 32.500 -0.033 0.000 0.714 271 K HN 0.154 nan 8.250 nan 0.000 0.440 272 L N -0.488 120.712 121.223 -0.039 0.000 2.551 272 L HA -0.028 4.311 4.340 -0.000 0.000 0.228 272 L C 1.143 178.001 176.870 -0.019 0.000 1.153 272 L CA 0.740 55.560 54.840 -0.032 0.000 0.851 272 L CB -0.113 41.920 42.059 -0.045 0.000 0.959 272 L HN 0.581 nan 8.230 nan 0.000 0.451 273 G N 0.249 109.041 108.800 -0.013 0.000 2.131 273 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.223 273 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.223 273 G C 0.344 175.256 174.900 0.021 0.000 0.990 273 G CA 0.050 45.151 45.100 0.002 0.000 0.671 273 G HN 0.229 nan 8.290 nan 0.000 0.521 274 V N -2.116 117.818 119.914 0.034 0.000 3.139 274 V HA 0.513 4.633 4.120 -0.000 0.000 0.307 274 V C 1.239 177.412 176.094 0.132 0.000 1.095 274 V CA 1.009 63.366 62.300 0.095 0.000 1.160 274 V CB 1.065 32.979 31.823 0.151 0.000 1.003 274 V HN 0.257 nan 8.190 nan 0.000 0.489 275 K N 2.237 122.776 120.400 0.231 0.000 2.358 275 K HA 0.638 4.957 4.320 -0.000 0.000 0.200 275 K C 0.222 176.990 176.600 0.281 0.000 1.030 275 K CA 0.690 57.126 56.287 0.249 0.000 1.097 275 K CB 1.065 33.703 32.500 0.230 0.000 0.862 275 K HN 1.027 nan 8.250 nan 0.000 0.534 276 A N 0.870 123.877 122.820 0.312 0.000 2.608 276 A HA 0.529 4.849 4.320 -0.000 0.000 0.292 276 A C -1.801 175.831 177.584 0.081 0.000 1.066 276 A CA -0.769 51.295 52.037 0.045 0.000 0.676 276 A CB 0.987 19.790 19.000 -0.328 0.000 1.277 276 A HN 0.070 nan 8.150 nan 0.000 0.413 277 L N 1.102 122.280 121.223 -0.076 0.000 2.296 277 L HA 0.538 4.877 4.340 -0.000 0.000 0.286 277 L C -1.383 175.349 176.870 -0.229 0.000 1.023 277 L CA -0.289 54.544 54.840 -0.010 0.000 0.812 277 L CB 1.213 43.269 42.059 -0.005 0.000 1.223 277 L HN 0.654 nan 8.230 nan 0.000 0.421 278 F N 3.044 122.878 119.950 -0.194 0.000 2.334 278 F HA 0.308 4.835 4.527 -0.000 0.000 0.367 278 F C 0.210 175.886 175.800 -0.207 0.000 1.115 278 F CA -0.648 57.206 58.000 -0.244 0.000 1.116 278 F CB 1.315 40.133 39.000 -0.305 0.000 1.230 278 F HN 0.037 nan 8.300 nan 0.000 0.484 279 V N 2.913 122.778 119.914 -0.083 0.000 2.432 279 V HA 0.214 4.334 4.120 -0.000 0.000 0.271 279 V C 0.365 176.410 176.094 -0.082 0.000 1.046 279 V CA -0.545 61.702 62.300 -0.088 0.000 0.945 279 V CB 0.853 32.624 31.823 -0.087 0.000 0.992 279 V HN 0.662 nan 8.190 nan 0.000 0.471 280 T N 4.669 119.150 114.554 -0.120 0.000 2.749 280 T HA 0.299 4.648 4.350 -0.000 0.000 0.295 280 T C 0.822 175.554 174.700 0.053 0.000 0.936 280 T CA -0.172 61.893 62.100 -0.058 0.000 1.060 280 T CB 1.184 69.916 68.868 -0.226 0.000 0.904 280 T HN 0.753 nan 8.240 nan 0.000 0.500 281 V N 0.079 120.017 119.914 0.041 0.000 3.477 281 V HA 0.256 4.376 4.120 -0.000 0.000 0.297 281 V C 0.895 177.007 176.094 0.031 0.000 1.433 281 V CA -0.214 62.085 62.300 -0.001 0.000 1.052 281 V CB 0.008 31.763 31.823 -0.113 0.000 0.895 281 V HN 0.750 nan 8.190 nan 0.000 0.438 282 D N 1.175 121.635 120.400 0.099 0.000 2.388 282 D HA 0.450 5.090 4.640 -0.000 0.000 0.221 282 D C 0.828 177.154 176.300 0.043 0.000 1.133 282 D CA 0.586 54.637 54.000 0.085 0.000 0.831 282 D CB 0.698 41.573 40.800 0.125 0.000 0.962 282 D HN 0.528 nan 8.370 nan 0.000 0.502 283 A N 1.109 123.966 122.820 0.062 0.000 2.663 283 A HA 0.340 4.659 4.320 -0.000 0.000 0.273 283 A C -1.457 176.110 177.584 -0.029 0.000 0.932 283 A CA -0.646 51.377 52.037 -0.024 0.000 1.055 283 A CB 0.513 19.486 19.000 -0.045 0.000 1.206 283 A HN 0.029 nan 8.150 nan 0.000 0.485 284 P HA -0.094 nan 4.420 nan 0.000 0.216 284 P C 0.822 178.100 177.300 -0.036 0.000 1.150 284 P CA 1.369 64.456 63.100 -0.022 0.000 0.837 284 P CB 0.286 31.977 31.700 -0.015 0.000 0.786 285 S N -0.813 114.864 115.700 -0.038 0.000 2.537 285 S HA 0.385 4.855 4.470 -0.000 0.000 0.301 285 S C -0.494 174.067 174.600 -0.065 0.000 1.092 285 S CA -0.899 57.276 58.200 -0.042 0.000 1.048 285 S CB 0.367 63.553 63.200 -0.024 0.000 1.053 285 S HN -0.124 nan 8.310 nan 0.000 0.501 286 L N 4.115 125.298 121.223 -0.066 0.000 2.361 286 L HA 0.316 4.656 4.340 -0.000 0.000 0.278 286 L C 1.230 178.059 176.870 -0.067 0.000 1.113 286 L CA 0.014 54.806 54.840 -0.081 0.000 0.849 286 L CB 0.004 42.025 42.059 -0.064 0.000 1.155 286 L HN 0.976 nan 8.230 nan 0.000 0.452 287 G N 3.971 112.716 108.800 -0.092 0.000 2.414 287 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.236 287 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.236 287 G C 0.030 174.902 174.900 -0.046 0.000 1.293 287 G CA -0.262 44.797 45.100 -0.067 0.000 0.869 287 G HN 0.775 nan 8.290 nan 0.000 0.556 288 Q N 1.725 121.510 119.800 -0.025 0.000 2.337 288 Q HA 0.235 4.574 4.340 -0.000 0.000 0.255 288 Q C 0.004 175.992 176.000 -0.021 0.000 0.997 288 Q CA -0.309 55.486 55.803 -0.014 0.000 0.925 288 Q CB 0.341 29.085 28.738 0.009 0.000 1.212 288 Q HN 0.499 nan 8.270 nan 0.000 0.436 289 R N 4.078 124.558 120.500 -0.034 0.000 2.278 289 R HA 0.118 4.458 4.340 -0.000 0.000 0.322 289 R C 0.037 176.314 176.300 -0.038 0.000 1.058 289 R CA -0.207 55.864 56.100 -0.049 0.000 0.991 289 R CB 0.738 30.995 30.300 -0.072 0.000 1.140 289 R HN 0.764 nan 8.270 nan 0.000 0.518 290 E N 1.526 121.715 120.200 -0.018 0.000 2.268 290 E HA -0.162 4.188 4.350 -0.000 0.000 0.195 290 E C 0.953 177.552 176.600 -0.002 0.000 0.995 290 E CA 0.999 57.401 56.400 0.003 0.000 0.836 290 E CB 0.242 29.959 29.700 0.029 0.000 0.763 290 E HN 0.358 nan 8.360 nan 0.000 0.491 291 K N 0.850 121.240 120.400 -0.017 0.000 2.057 291 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 291 K C 1.639 178.226 176.600 -0.022 0.000 1.049 291 K CA 1.563 57.844 56.287 -0.011 0.000 0.931 291 K CB -0.020 32.460 32.500 -0.032 0.000 0.714 291 K HN 0.004 nan 8.250 nan 0.000 0.440 292 D N 0.369 120.742 120.400 -0.045 0.000 2.104 292 D HA -0.133 4.507 4.640 -0.000 0.000 0.194 292 D C 1.812 178.046 176.300 -0.110 0.000 0.994 292 D CA 1.401 55.367 54.000 -0.056 0.000 0.830 292 D CB 0.104 40.879 40.800 -0.042 0.000 0.959 292 D HN 0.114 nan 8.370 nan 0.000 0.452 293 M N -0.133 119.386 119.600 -0.134 0.000 2.132 293 M HA -0.104 4.376 4.480 -0.000 0.000 0.263 293 M C 2.067 178.247 176.300 -0.200 0.000 1.065 293 M CA 0.918 56.053 55.300 -0.277 0.000 1.122 293 M CB -0.067 32.420 32.600 -0.190 0.000 1.365 293 M HN -0.152 nan 8.290 nan 0.000 0.411 294 K N 0.637 121.025 120.400 -0.021 0.000 2.127 294 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 294 K C 1.931 178.552 176.600 0.035 0.000 1.047 294 K CA 1.438 57.761 56.287 0.060 0.000 0.927 294 K CB -0.504 32.030 32.500 0.057 0.000 0.716 294 K HN 0.229 nan 8.250 nan 0.000 0.450 295 L N 1.461 122.672 121.223 -0.020 0.000 2.095 295 L HA -0.131 4.209 4.340 -0.000 0.000 0.204 295 L C 2.093 178.940 176.870 -0.038 0.000 1.080 295 L CA 1.639 56.471 54.840 -0.015 0.000 0.759 295 L CB -0.236 41.812 42.059 -0.018 0.000 0.914 295 L HN 0.014 nan 8.230 nan 0.000 0.439 296 K N -0.434 119.890 120.400 -0.126 0.000 1.973 296 K HA -0.082 4.238 4.320 -0.000 0.000 0.210 296 K C 0.570 177.163 176.600 -0.013 0.000 1.045 296 K CA 0.573 56.774 56.287 -0.145 0.000 0.937 296 K CB -0.860 31.457 32.500 -0.306 0.000 0.721 296 K HN 0.064 nan 8.250 nan 0.000 0.438 297 F N 2.244 122.196 119.950 0.002 0.000 2.484 297 F HA 0.149 4.676 4.527 -0.000 0.000 0.355 297 F C 1.053 176.856 175.800 0.005 0.000 1.170 297 F CA 0.329 58.331 58.000 0.003 0.000 1.025 297 F CB -1.775 37.228 39.000 0.005 0.000 1.107 297 F HN 0.355 nan 8.300 nan 0.000 0.589 298 S N 1.386 117.199 115.700 0.189 0.000 3.837 298 S HA 0.318 4.788 4.470 -0.000 0.000 0.627 298 S C 0.097 174.741 174.600 0.074 0.000 0.633 298 S CA 0.658 58.921 58.200 0.104 0.000 1.421 298 S CB -1.913 nan 63.200 nan 0.000 0.844 298 S HN 2.074 nan 8.310 nan 0.000 0.880 318 A N -0.752 122.079 122.820 0.018 0.000 1.760 318 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 318 A C 2.331 179.920 177.584 0.009 0.000 0.582 318 A CA 2.352 54.397 52.037 0.014 0.000 1.165 318 A CB -2.137 16.871 19.000 0.012 0.000 1.428 318 A HN 2.504 nan 8.150 nan 0.000 0.712 319 S N 1.384 117.089 115.700 0.008 0.000 2.555 319 S HA -0.042 4.428 4.470 -0.000 0.000 0.230 319 S C 1.663 176.265 174.600 0.004 0.000 0.978 319 S CA 1.154 59.358 58.200 0.005 0.000 0.934 319 S CB -0.373 62.831 63.200 0.006 0.000 0.766 319 S HN 1.115 nan 8.310 nan 0.000 0.533 320 R N 1.490 121.994 120.500 0.007 0.000 2.189 320 R HA 0.198 4.538 4.340 -0.000 0.000 0.218 320 R C 1.672 177.970 176.300 -0.002 0.000 1.074 320 R CA 1.177 57.281 56.100 0.006 0.000 0.991 320 R CB -0.671 29.638 30.300 0.016 0.000 0.883 320 R HN 0.437 nan 8.270 nan 0.000 0.457 321 A N 1.486 124.304 122.820 -0.004 0.000 2.251 321 A HA 0.293 4.613 4.320 -0.000 0.000 0.209 321 A C 0.940 178.511 177.584 -0.021 0.000 1.187 321 A CA -0.258 51.771 52.037 -0.014 0.000 0.823 321 A CB 0.059 19.052 19.000 -0.012 0.000 0.846 321 A HN 0.180 nan 8.150 nan 0.000 0.486 322 L N -0.109 121.106 121.223 -0.013 0.000 2.399 322 L HA 0.537 4.876 4.340 -0.000 0.000 0.266 322 L C 0.303 177.168 176.870 -0.008 0.000 1.114 322 L CA -0.318 54.514 54.840 -0.012 0.000 0.804 322 L CB 1.559 43.615 42.059 -0.005 0.000 1.146 322 L HN 0.171 nan 8.230 nan 0.000 0.451 323 S N 0.268 115.968 115.700 -0.001 0.000 2.543 323 S HA 0.274 4.744 4.470 -0.000 0.000 0.271 323 S C 0.212 174.840 174.600 0.046 0.000 1.148 323 S CA -0.681 57.532 58.200 0.023 0.000 0.914 323 S CB 1.836 65.052 63.200 0.027 0.000 1.096 323 S HN 0.588 nan 8.310 nan 0.000 0.471 324 K N 2.167 122.605 120.400 0.063 0.000 2.211 324 K HA 0.065 4.385 4.320 -0.000 0.000 0.204 324 K C 1.367 178.021 176.600 0.090 0.000 1.047 324 K CA 1.413 57.738 56.287 0.063 0.000 0.935 324 K CB -0.462 32.075 32.500 0.062 0.000 0.728 324 K HN 0.639 nan 8.250 nan 0.000 0.452 325 F N 0.324 120.250 119.950 -0.040 0.000 2.161 325 F HA 0.009 4.536 4.527 -0.000 0.000 0.300 325 F C 0.295 176.056 175.800 -0.066 0.000 1.089 325 F CA 1.149 59.124 58.000 -0.042 0.000 1.282 325 F CB 0.280 39.242 39.000 -0.063 0.000 1.010 325 F HN -0.171 nan 8.300 nan 0.000 0.485 326 I N 0.827 121.389 120.570 -0.013 0.000 2.390 326 I HA 0.134 4.304 4.170 -0.000 0.000 0.283 326 I C -0.850 175.239 176.117 -0.048 0.000 1.016 326 I CA -0.872 60.359 61.300 -0.115 0.000 1.151 326 I CB 0.851 38.695 38.000 -0.259 0.000 1.293 326 I HN -0.197 nan 8.210 nan 0.000 0.458 327 D N 9.526 129.907 120.400 -0.032 0.000 2.346 327 D HA 0.106 4.746 4.640 -0.000 0.000 0.260 327 D C -1.325 174.965 176.300 -0.017 0.000 1.252 327 D CA -1.983 52.005 54.000 -0.020 0.000 0.895 327 D CB 1.309 42.097 40.800 -0.020 0.000 1.097 327 D HN 0.255 nan 8.370 nan 0.000 0.489 328 P HA -0.095 nan 4.420 nan 0.000 0.226 328 P C 0.882 178.173 177.300 -0.015 0.000 1.153 328 P CA 0.561 63.652 63.100 -0.015 0.000 0.777 328 P CB 0.116 31.809 31.700 -0.011 0.000 0.794 329 S N -1.333 114.359 115.700 -0.014 0.000 2.593 329 S HA 0.055 4.525 4.470 -0.000 0.000 0.217 329 S C 0.896 175.483 174.600 -0.022 0.000 0.966 329 S CA -0.469 57.724 58.200 -0.012 0.000 0.914 329 S CB -0.871 62.326 63.200 -0.005 0.000 0.776 329 S HN 0.008 nan 8.310 nan 0.000 0.523 330 L N 2.149 123.350 121.223 -0.036 0.000 2.543 330 L HA 0.197 4.537 4.340 -0.000 0.000 0.285 330 L C -0.034 176.779 176.870 -0.094 0.000 1.236 330 L CA 1.060 55.864 54.840 -0.060 0.000 0.871 330 L CB 0.740 42.759 42.059 -0.066 0.000 1.121 330 L HN 0.349 nan 8.230 nan 0.000 0.501 331 T N 2.454 116.946 114.554 -0.104 0.000 2.868 331 T HA 0.182 4.532 4.350 -0.000 0.000 0.306 331 T C 0.375 175.014 174.700 -0.101 0.000 1.224 331 T CA -0.471 61.573 62.100 -0.093 0.000 1.012 331 T CB 0.840 69.712 68.868 0.008 0.000 1.221 331 T HN 0.633 nan 8.240 nan 0.000 0.499 332 W N 1.483 122.786 121.300 0.005 0.000 2.308 332 W HA -0.099 4.560 4.660 -0.000 0.000 0.301 332 W C 2.526 179.043 176.519 -0.003 0.000 1.220 332 W CA 0.845 58.190 57.345 0.000 0.000 1.240 332 W CB 0.109 29.569 29.460 0.000 0.000 1.142 332 W HN 0.483 nan 8.180 nan 0.000 0.521 333 K N 0.744 121.270 120.400 0.211 0.000 2.063 333 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 333 K C 1.373 178.017 176.600 0.072 0.000 1.048 333 K CA 1.871 58.230 56.287 0.120 0.000 0.928 333 K CB -0.798 31.754 32.500 0.086 0.000 0.713 333 K HN 0.258 nan 8.250 nan 0.000 0.442 334 D N 0.747 121.171 120.400 0.040 0.000 2.149 334 D HA -0.181 4.459 4.640 -0.000 0.000 0.198 334 D C 1.876 178.180 176.300 0.008 0.000 0.990 334 D CA 0.882 54.888 54.000 0.010 0.000 0.839 334 D CB 0.047 40.837 40.800 -0.016 0.000 0.948 334 D HN 0.163 nan 8.370 nan 0.000 0.460 335 I N 1.503 122.081 120.570 0.012 0.000 2.315 335 I HA -0.151 4.019 4.170 -0.000 0.000 0.248 335 I C 2.330 178.473 176.117 0.043 0.000 1.117 335 I CA 0.903 62.211 61.300 0.013 0.000 1.404 335 I CB -1.097 36.908 38.000 0.008 0.000 1.071 335 I HN 0.018 nan 8.210 nan 0.000 0.419 336 E N 0.495 120.741 120.200 0.076 0.000 2.085 336 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 336 E C 2.057 178.677 176.600 0.033 0.000 0.994 336 E CA 1.039 57.475 56.400 0.061 0.000 0.801 336 E CB 0.133 29.876 29.700 0.072 0.000 0.743 336 E HN 0.377 nan 8.360 nan 0.000 0.453 337 E N 0.772 120.989 120.200 0.028 0.000 2.047 337 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 337 E C 2.168 178.772 176.600 0.006 0.000 0.987 337 E CA 0.388 56.797 56.400 0.015 0.000 0.799 337 E CB -0.417 29.291 29.700 0.013 0.000 0.752 337 E HN 0.271 nan 8.360 nan 0.000 0.449 338 L N 1.148 122.372 121.223 0.002 0.000 2.043 338 L HA -0.243 4.096 4.340 -0.000 0.000 0.212 338 L C 2.466 179.332 176.870 -0.007 0.000 1.075 338 L CA 1.580 56.416 54.840 -0.006 0.000 0.752 338 L CB -0.241 41.810 42.059 -0.014 0.000 0.891 338 L HN 0.146 nan 8.230 nan 0.000 0.432 339 K N 0.045 120.443 120.400 -0.003 0.000 2.113 339 K HA -0.237 4.083 4.320 -0.000 0.000 0.208 339 K C 2.035 178.632 176.600 -0.005 0.000 1.047 339 K CA 1.616 57.899 56.287 -0.006 0.000 0.928 339 K CB 0.063 32.565 32.500 0.003 0.000 0.716 339 K HN 0.363 nan 8.250 nan 0.000 0.446 340 K N -0.073 120.327 120.400 -0.001 0.000 2.155 340 K HA -0.088 4.232 4.320 -0.000 0.000 0.203 340 K C 1.648 178.245 176.600 -0.004 0.000 1.052 340 K CA 0.930 57.216 56.287 -0.001 0.000 0.948 340 K CB 0.108 32.609 32.500 0.002 0.000 0.728 340 K HN -0.099 nan 8.250 nan 0.000 0.448 341 K N 0.368 120.765 120.400 -0.005 0.000 2.444 341 K HA 0.067 4.387 4.320 -0.000 0.000 0.193 341 K C 0.012 176.606 176.600 -0.009 0.000 1.024 341 K CA 0.293 56.576 56.287 -0.007 0.000 1.077 341 K CB 0.815 33.311 32.500 -0.007 0.000 0.833 341 K HN -0.033 nan 8.250 nan 0.000 0.517 342 T N -1.416 113.132 114.554 -0.010 0.000 2.932 342 T HA 0.159 4.508 4.350 -0.000 0.000 0.318 342 T C -0.223 174.470 174.700 -0.012 0.000 1.265 342 T CA -0.722 61.371 62.100 -0.012 0.000 1.036 342 T CB 1.112 69.971 68.868 -0.014 0.000 1.209 342 T HN -0.074 nan 8.240 nan 0.000 0.484 343 K N 2.800 123.195 120.400 -0.009 0.000 2.404 343 K HA 0.432 4.752 4.320 -0.000 0.000 0.194 343 K C 0.962 177.558 176.600 -0.008 0.000 1.023 343 K CA -0.149 56.133 56.287 -0.007 0.000 1.094 343 K CB -0.937 31.561 32.500 -0.003 0.000 0.841 343 K HN 0.612 nan 8.250 nan 0.000 0.523 344 L N 2.638 123.855 121.223 -0.010 0.000 2.416 344 L HA 0.284 4.624 4.340 -0.000 0.000 0.272 344 L C -2.218 174.628 176.870 -0.040 0.000 1.161 344 L CA -2.362 52.472 54.840 -0.011 0.000 0.845 344 L CB 0.265 42.324 42.059 -0.001 0.000 1.119 344 L HN 0.068 nan 8.230 nan 0.000 0.464 345 P HA 0.147 nan 4.420 nan 0.000 0.267 345 P C -0.646 176.543 177.300 -0.184 0.000 1.205 345 P CA 0.275 63.313 63.100 -0.102 0.000 0.765 345 P CB 0.476 32.116 31.700 -0.099 0.000 0.828 346 I N 2.876 123.334 120.570 -0.187 0.000 2.377 346 I HA 0.323 4.493 4.170 -0.000 0.000 0.293 346 I C -0.214 175.705 176.117 -0.329 0.000 0.987 346 I CA -0.960 60.196 61.300 -0.240 0.000 1.185 346 I CB 1.855 39.773 38.000 -0.136 0.000 1.341 346 I HN -0.015 nan 8.210 nan 0.000 0.455 347 V N 7.065 126.659 119.914 -0.534 0.000 2.540 347 V HA 0.416 4.536 4.120 -0.000 0.000 0.302 347 V C 0.024 175.907 176.094 -0.352 0.000 1.035 347 V CA -0.616 61.345 62.300 -0.566 0.000 0.873 347 V CB 2.076 33.171 31.823 -1.212 0.000 0.992 347 V HN 0.466 nan 8.190 nan 0.000 0.428 348 I N 4.440 124.911 120.570 -0.165 0.000 2.322 348 I HA 0.306 4.475 4.170 -0.000 0.000 0.292 348 I C 0.369 176.474 176.117 -0.020 0.000 1.060 348 I CA -0.017 61.230 61.300 -0.088 0.000 1.309 348 I CB 0.599 38.569 38.000 -0.049 0.000 1.415 348 I HN 0.538 nan 8.210 nan 0.000 0.492 349 K N 5.753 126.155 120.400 0.003 0.000 2.253 349 K HA 0.524 4.844 4.320 -0.000 0.000 0.277 349 K C 0.430 177.069 176.600 0.064 0.000 1.053 349 K CA -0.165 56.166 56.287 0.074 0.000 0.892 349 K CB 0.833 33.396 32.500 0.105 0.000 1.102 349 K HN 0.873 nan 8.250 nan 0.000 0.469 350 G N 2.377 111.229 108.800 0.087 0.000 2.188 350 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.112 350 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.112 350 G C -0.523 174.426 174.900 0.081 0.000 1.048 350 G CA -0.472 44.686 45.100 0.097 0.000 0.720 350 G HN 0.467 nan 8.290 nan 0.000 0.487 351 V N 0.428 120.394 119.914 0.087 0.000 2.530 351 V HA 0.429 4.549 4.120 -0.000 0.000 0.282 351 V C 0.998 177.148 176.094 0.093 0.000 1.048 351 V CA 0.555 62.912 62.300 0.094 0.000 0.997 351 V CB 1.514 33.404 31.823 0.112 0.000 0.987 351 V HN 0.488 nan 8.190 nan 0.000 0.477 352 Q N 3.842 123.696 119.800 0.089 0.000 2.118 352 Q HA 0.306 4.646 4.340 -0.000 0.000 0.219 352 Q C 0.193 176.236 176.000 0.073 0.000 0.794 352 Q CA -0.207 55.643 55.803 0.079 0.000 1.035 352 Q CB 0.885 29.669 28.738 0.076 0.000 1.177 352 Q HN 0.817 nan 8.270 nan 0.000 0.478 353 R N -1.941 118.607 120.500 0.080 0.000 2.629 353 R HA 0.356 4.696 4.340 -0.000 0.000 0.266 353 R C -0.372 175.970 176.300 0.069 0.000 1.051 353 R CA -0.450 55.692 56.100 0.069 0.000 0.895 353 R CB 0.552 30.894 30.300 0.070 0.000 1.246 353 R HN -0.202 nan 8.270 nan 0.000 0.459 354 T N 1.336 115.920 114.554 0.050 0.000 2.759 354 T HA -0.133 4.217 4.350 -0.000 0.000 0.269 354 T C 0.994 175.716 174.700 0.036 0.000 1.042 354 T CA 2.181 64.304 62.100 0.039 0.000 1.140 354 T CB -0.111 68.771 68.868 0.023 0.000 0.864 354 T HN 0.623 nan 8.240 nan 0.000 0.455 355 E N 1.234 121.456 120.200 0.038 0.000 2.110 355 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 355 E C 1.977 178.595 176.600 0.029 0.000 0.988 355 E CA 1.063 57.475 56.400 0.020 0.000 0.804 355 E CB -0.187 29.526 29.700 0.022 0.000 0.745 355 E HN 0.402 nan 8.360 nan 0.000 0.458 356 D N -0.459 120.007 120.400 0.110 0.000 2.269 356 D HA -0.056 4.584 4.640 -0.000 0.000 0.208 356 D C 1.790 178.209 176.300 0.198 0.000 0.963 356 D CA 0.433 54.572 54.000 0.232 0.000 0.864 356 D CB 0.126 41.133 40.800 0.345 0.000 0.936 356 D HN 0.054 nan 8.370 nan 0.000 0.505 357 V N 0.977 120.958 119.914 0.112 0.000 2.358 357 V HA -0.174 3.945 4.120 -0.000 0.000 0.246 357 V C 2.472 178.584 176.094 0.030 0.000 1.047 357 V CA 0.934 63.284 62.300 0.083 0.000 1.035 357 V CB -0.222 31.634 31.823 0.055 0.000 0.658 357 V HN 0.145 nan 8.190 nan 0.000 0.452 358 I N -0.309 120.255 120.570 -0.009 0.000 2.179 358 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 358 I C 2.554 178.594 176.117 -0.128 0.000 1.088 358 I CA 1.609 62.876 61.300 -0.056 0.000 1.357 358 I CB -0.363 37.603 38.000 -0.056 0.000 1.051 358 I HN 0.235 nan 8.210 nan 0.000 0.409 359 K N 0.723 120.986 120.400 -0.229 0.000 2.103 359 K HA -0.192 4.128 4.320 -0.000 0.000 0.207 359 K C 2.228 178.580 176.600 -0.414 0.000 1.048 359 K CA 1.548 57.517 56.287 -0.530 0.000 0.930 359 K CB -0.307 31.515 32.500 -1.130 0.000 0.716 359 K HN 0.346 nan 8.250 nan 0.000 0.444 360 A N 1.617 124.386 122.820 -0.086 0.000 1.877 360 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 360 A C 2.414 180.019 177.584 0.035 0.000 1.186 360 A CA 1.825 53.949 52.037 0.145 0.000 0.620 360 A CB -0.717 18.418 19.000 0.225 0.000 0.822 360 A HN 0.332 nan 8.150 nan 0.000 0.443 361 A N -0.222 122.592 122.820 -0.009 0.000 1.908 361 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 361 A C 1.918 179.477 177.584 -0.042 0.000 1.181 361 A CA 1.818 53.841 52.037 -0.023 0.000 0.627 361 A CB -0.569 18.413 19.000 -0.030 0.000 0.818 361 A HN 0.654 nan 8.150 nan 0.000 0.445 362 E N -0.359 119.791 120.200 -0.082 0.000 2.077 362 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 362 E C 1.784 178.343 176.600 -0.069 0.000 0.989 362 E CA 1.439 57.783 56.400 -0.094 0.000 0.800 362 E CB -0.362 29.248 29.700 -0.150 0.000 0.746 362 E HN 0.919 nan 8.360 nan 0.000 0.452 363 I N -2.757 117.779 120.570 -0.056 0.000 3.444 363 I HA 0.247 4.416 4.170 -0.000 0.000 0.287 363 I C 1.217 177.343 176.117 0.015 0.000 1.302 363 I CA 0.563 61.864 61.300 0.001 0.000 1.368 363 I CB -0.156 37.889 38.000 0.075 0.000 1.048 363 I HN 0.068 nan 8.210 nan 0.000 0.487 364 G N 1.548 110.349 108.800 0.001 0.000 2.198 364 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.260 364 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.260 364 G C 0.224 175.124 174.900 0.000 0.000 1.025 364 G CA 0.375 45.474 45.100 -0.003 0.000 0.769 364 G HN 0.390 nan 8.290 nan 0.000 0.507 365 V N -0.221 119.701 119.914 0.013 0.000 3.319 365 V HA 0.440 4.560 4.120 -0.000 0.000 0.303 365 V C 1.780 177.857 176.094 -0.029 0.000 1.094 365 V CA 1.043 63.340 62.300 -0.005 0.000 1.106 365 V CB 1.490 33.326 31.823 0.021 0.000 1.099 365 V HN 0.383 nan 8.190 nan 0.000 0.476 366 S N 0.941 116.602 115.700 -0.065 0.000 2.458 366 S HA 0.323 4.793 4.470 -0.000 0.000 0.223 366 S C 0.362 174.928 174.600 -0.057 0.000 1.019 366 S CA 0.669 58.829 58.200 -0.067 0.000 0.937 366 S CB 0.403 63.544 63.200 -0.097 0.000 0.788 366 S HN 1.146 nan 8.310 nan 0.000 0.511 367 G N -0.346 108.412 108.800 -0.070 0.000 2.554 367 G HA2 0.558 4.518 3.960 -0.000 0.000 0.306 367 G HA3 0.558 4.518 3.960 -0.000 0.000 0.306 367 G C -2.100 172.793 174.900 -0.011 0.000 1.320 367 G CA -0.395 44.695 45.100 -0.016 0.000 0.800 367 G HN 0.067 nan 8.290 nan 0.000 0.481 368 V N -0.608 119.354 119.914 0.079 0.000 2.891 368 V HA 0.562 4.682 4.120 -0.000 0.000 0.304 368 V C -0.886 175.339 176.094 0.218 0.000 1.171 368 V CA -0.578 61.781 62.300 0.098 0.000 0.943 368 V CB 2.205 34.082 31.823 0.089 0.000 1.037 368 V HN 0.767 nan 8.190 nan 0.000 0.427 369 V N 6.383 126.419 119.914 0.204 0.000 2.347 369 V HA 0.434 4.553 4.120 -0.000 0.000 0.280 369 V C 0.054 176.262 176.094 0.190 0.000 1.021 369 V CA -0.565 61.900 62.300 0.275 0.000 0.847 369 V CB 1.422 33.415 31.823 0.282 0.000 0.990 369 V HN 0.645 nan 8.190 nan 0.000 0.444 370 L N 4.792 126.124 121.223 0.182 0.000 2.485 370 L HA 0.435 4.775 4.340 -0.000 0.000 0.279 370 L C 0.462 177.414 176.870 0.136 0.000 1.124 370 L CA 0.778 55.699 54.840 0.135 0.000 0.888 370 L CB 0.500 42.625 42.059 0.110 0.000 1.217 370 L HN 0.783 nan 8.230 nan 0.000 0.464 371 S N 2.970 118.741 115.700 0.119 0.000 2.543 371 S HA 0.322 4.792 4.470 -0.000 0.000 0.274 371 S C -0.340 174.325 174.600 0.109 0.000 1.149 371 S CA -0.928 57.340 58.200 0.113 0.000 0.866 371 S CB 1.406 64.674 63.200 0.112 0.000 1.111 371 S HN 0.767 nan 8.310 nan 0.000 0.457 372 N N 2.013 120.780 118.700 0.111 0.000 2.351 372 N HA 0.134 4.874 4.740 -0.000 0.000 0.254 372 N C 0.022 175.644 175.510 0.186 0.000 1.241 372 N CA -0.235 52.889 53.050 0.124 0.000 0.883 372 N CB -0.096 38.445 38.487 0.091 0.000 1.202 372 N HN 0.909 nan 8.380 nan 0.000 0.512 373 H N 0.648 119.743 119.070 0.040 0.000 2.903 373 H HA -0.133 4.423 4.556 -0.000 0.000 0.285 373 H C 1.019 176.345 175.328 -0.003 0.000 1.231 373 H CA 0.932 56.993 56.048 0.022 0.000 1.135 373 H CB -1.397 28.383 29.762 0.030 0.000 1.328 373 H HN 0.660 nan 8.280 nan 0.000 0.388 374 G N -0.609 108.240 108.800 0.081 0.000 2.249 374 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.273 374 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.273 374 G C 1.416 176.365 174.900 0.082 0.000 1.036 374 G CA 1.168 46.310 45.100 0.071 0.000 0.824 374 G HN 1.824 nan 8.290 nan 0.000 0.504 375 G N -1.316 107.544 108.800 0.100 0.000 2.198 375 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.260 375 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.260 375 G C 0.862 175.762 174.900 0.000 0.000 1.025 375 G CA 1.182 46.324 45.100 0.070 0.000 0.769 375 G HN 1.034 nan 8.290 nan 0.000 0.507 376 R N -1.198 119.312 120.500 0.018 0.000 2.362 376 R HA 0.221 4.561 4.340 -0.000 0.000 0.227 376 R C 1.925 178.185 176.300 -0.066 0.000 0.905 376 R CA 0.453 56.534 56.100 -0.032 0.000 1.067 376 R CB 0.139 30.451 30.300 0.020 0.000 1.078 376 R HN 0.394 nan 8.270 nan 0.000 0.516 377 Q N -0.007 119.768 119.800 -0.042 0.000 2.362 377 Q HA 0.228 4.568 4.340 -0.000 0.000 0.190 377 Q C 0.168 176.159 176.000 -0.015 0.000 0.763 377 Q CA -0.171 55.590 55.803 -0.069 0.000 0.681 377 Q CB -0.109 28.569 28.738 -0.100 0.000 2.020 377 Q HN 0.122 nan 8.270 nan 0.000 0.483 378 L N 3.194 124.425 121.223 0.015 0.000 2.313 378 L HA 0.172 4.512 4.340 -0.000 0.000 0.282 378 L C -0.585 176.313 176.870 0.046 0.000 1.092 378 L CA -0.160 54.705 54.840 0.042 0.000 0.831 378 L CB 0.728 42.821 42.059 0.058 0.000 1.159 378 L HN 0.278 nan 8.230 nan 0.000 0.442 379 D N 3.577 124.012 120.400 0.058 0.000 2.302 379 D HA 0.188 4.828 4.640 -0.000 0.000 0.248 379 D C 0.176 176.562 176.300 0.143 0.000 1.094 379 D CA 0.353 54.358 54.000 0.010 0.000 0.897 379 D CB 0.584 41.385 40.800 0.001 0.000 1.200 379 D HN 0.427 nan 8.370 nan 0.000 0.429 380 F N -0.274 119.696 119.950 0.035 0.000 2.884 380 F HA -0.259 4.268 4.527 -0.000 0.000 0.294 380 F C 0.903 176.721 175.800 0.029 0.000 0.723 380 F CA 0.454 58.471 58.000 0.029 0.000 1.294 380 F CB -1.876 37.139 39.000 0.024 0.000 1.551 380 F HN 0.174 nan 8.300 nan 0.000 0.363 381 S N 0.430 116.200 115.700 0.117 0.000 2.576 381 S HA 0.510 4.980 4.470 -0.000 0.000 0.276 381 S C 0.766 175.405 174.600 0.065 0.000 1.339 381 S CA -0.505 57.748 58.200 0.090 0.000 1.039 381 S CB 0.730 63.972 63.200 0.070 0.000 0.902 381 S HN 0.290 nan 8.310 nan 0.000 0.516 382 R N 1.621 122.158 120.500 0.063 0.000 2.615 382 R HA 0.412 4.751 4.340 -0.000 0.000 0.270 382 R C 0.314 176.625 176.300 0.019 0.000 1.081 382 R CA -0.237 55.887 56.100 0.041 0.000 1.154 382 R CB 0.272 30.595 30.300 0.037 0.000 1.063 382 R HN 0.723 nan 8.270 nan 0.000 0.519 383 A N 3.383 126.198 122.820 -0.009 0.000 2.545 383 A HA 0.099 4.419 4.320 -0.000 0.000 0.253 383 A C -1.602 175.959 177.584 -0.038 0.000 1.074 383 A CA -1.045 50.971 52.037 -0.036 0.000 0.760 383 A CB -0.085 18.858 19.000 -0.095 0.000 1.005 383 A HN 0.521 nan 8.150 nan 0.000 0.506 384 P HA -0.189 nan 4.420 nan 0.000 0.218 384 P C 1.358 178.633 177.300 -0.042 0.000 1.146 384 P CA 0.748 63.854 63.100 0.011 0.000 0.813 384 P CB 0.086 31.824 31.700 0.065 0.000 0.778 385 I N 0.814 121.286 120.570 -0.163 0.000 2.286 385 I HA -0.238 3.932 4.170 -0.000 0.000 0.248 385 I C 2.040 178.056 176.117 -0.168 0.000 1.115 385 I CA 1.628 62.765 61.300 -0.271 0.000 1.392 385 I CB -0.717 36.803 38.000 -0.800 0.000 1.065 385 I HN 0.035 nan 8.210 nan 0.000 0.418 386 E N -0.961 119.158 120.200 -0.135 0.000 2.216 386 E HA -0.098 4.252 4.350 -0.000 0.000 0.192 386 E C 1.979 178.559 176.600 -0.033 0.000 0.988 386 E CA 1.136 57.491 56.400 -0.075 0.000 0.834 386 E CB -0.661 29.003 29.700 -0.061 0.000 0.772 386 E HN 0.308 nan 8.360 nan 0.000 0.479 387 V N 1.973 121.876 119.914 -0.019 0.000 2.343 387 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 387 V C 2.449 178.548 176.094 0.009 0.000 1.051 387 V CA 1.488 63.792 62.300 0.007 0.000 1.036 387 V CB -0.578 31.261 31.823 0.026 0.000 0.654 387 V HN 0.373 nan 8.190 nan 0.000 0.451 388 L N 0.183 121.408 121.223 0.003 0.000 2.012 388 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 388 L C 2.593 179.465 176.870 0.003 0.000 1.073 388 L CA 2.328 57.174 54.840 0.010 0.000 0.748 388 L CB -0.702 41.365 42.059 0.013 0.000 0.891 388 L HN 0.407 nan 8.230 nan 0.000 0.431 389 A N -0.660 122.154 122.820 -0.010 0.000 1.969 389 A HA -0.258 4.061 4.320 -0.000 0.000 0.218 389 A C 2.189 179.773 177.584 -0.001 0.000 1.169 389 A CA 1.744 53.776 52.037 -0.007 0.000 0.635 389 A CB -0.431 18.558 19.000 -0.019 0.000 0.810 389 A HN 0.635 nan 8.150 nan 0.000 0.445 390 E N -0.997 119.202 120.200 -0.000 0.000 2.122 390 E HA -0.094 4.256 4.350 -0.000 0.000 0.190 390 E C 1.783 178.387 176.600 0.007 0.000 0.977 390 E CA 1.299 57.702 56.400 0.004 0.000 0.820 390 E CB -0.071 29.633 29.700 0.005 0.000 0.770 390 E HN 0.466 nan 8.360 nan 0.000 0.462 391 T N 1.277 115.837 114.554 0.009 0.000 2.770 391 T HA -0.100 4.250 4.350 -0.000 0.000 0.263 391 T C 1.816 176.519 174.700 0.006 0.000 1.039 391 T CA 1.280 63.386 62.100 0.011 0.000 1.142 391 T CB -0.052 68.827 68.868 0.019 0.000 0.868 391 T HN 0.138 nan 8.240 nan 0.000 0.435 392 M N 0.796 120.399 119.600 0.005 0.000 2.082 392 M HA -0.021 4.459 4.480 -0.000 0.000 0.258 392 M C -0.705 175.596 176.300 0.001 0.000 1.069 392 M CA 1.499 56.801 55.300 0.002 0.000 1.102 392 M CB -2.607 29.995 32.600 0.004 0.000 1.336 392 M HN 0.131 nan 8.290 nan 0.000 0.404 393 P HA -0.099 nan 4.420 nan 0.000 0.215 393 P C 1.888 179.188 177.300 0.000 0.000 1.157 393 P CA 1.278 64.380 63.100 0.003 0.000 0.868 393 P CB -0.186 31.517 31.700 0.005 0.000 0.788 394 I N -1.549 119.021 120.570 0.000 0.000 2.361 394 I HA -0.221 3.948 4.170 -0.000 0.000 0.251 394 I C 2.219 178.332 176.117 -0.006 0.000 1.133 394 I CA 1.153 62.452 61.300 -0.003 0.000 1.413 394 I CB -0.473 37.526 38.000 -0.001 0.000 1.073 394 I HN -0.071 nan 8.210 nan 0.000 0.424 395 L N 0.171 121.391 121.223 -0.005 0.000 2.027 395 L HA -0.192 4.148 4.340 -0.000 0.000 0.206 395 L C 2.400 179.264 176.870 -0.009 0.000 1.074 395 L CA 1.499 56.333 54.840 -0.009 0.000 0.745 395 L CB -0.547 41.505 42.059 -0.010 0.000 0.898 395 L HN 0.244 nan 8.230 nan 0.000 0.433 396 E N -0.289 119.907 120.200 -0.007 0.000 2.204 396 E HA -0.258 4.092 4.350 -0.000 0.000 0.194 396 E C 1.957 178.554 176.600 -0.005 0.000 0.989 396 E CA 0.624 57.020 56.400 -0.005 0.000 0.824 396 E CB -0.057 29.642 29.700 -0.002 0.000 0.756 396 E HN 0.457 nan 8.360 nan 0.000 0.477 397 Q N 0.411 120.208 119.800 -0.005 0.000 2.515 397 Q HA -0.047 4.293 4.340 -0.000 0.000 0.212 397 Q C 0.515 176.510 176.000 -0.009 0.000 0.970 397 Q CA 0.623 56.422 55.803 -0.006 0.000 0.941 397 Q CB 0.278 29.013 28.738 -0.005 0.000 0.998 397 Q HN 0.160 nan 8.270 nan 0.000 0.518 398 R N -2.052 118.442 120.500 -0.011 0.000 2.559 398 R HA 0.225 4.565 4.340 -0.000 0.000 0.448 398 R C -0.232 176.060 176.300 -0.014 0.000 0.953 398 R CA -0.193 55.898 56.100 -0.014 0.000 1.086 398 R CB -0.324 29.965 30.300 -0.017 0.000 1.491 398 R HN 0.052 nan 8.270 nan 0.000 0.597 399 N N 0.852 119.545 118.700 -0.012 0.000 2.900 399 N HA -0.173 4.567 4.740 -0.000 0.000 0.240 399 N C 0.630 176.131 175.510 -0.014 0.000 0.953 399 N CA 1.204 54.247 53.050 -0.011 0.000 0.950 399 N CB -0.929 37.551 38.487 -0.011 0.000 1.102 399 N HN 0.345 nan 8.380 nan 0.000 0.593 400 L N 0.760 121.974 121.223 -0.016 0.000 2.554 400 L HA 0.024 4.364 4.340 -0.000 0.000 0.226 400 L C 2.376 179.235 176.870 -0.019 0.000 1.137 400 L CA 0.441 55.270 54.840 -0.018 0.000 0.863 400 L CB -0.224 41.823 42.059 -0.020 0.000 0.985 400 L HN 0.110 nan 8.230 nan 0.000 0.451 401 K N 0.889 121.278 120.400 -0.017 0.000 2.032 401 K HA -0.191 4.129 4.320 -0.000 0.000 0.209 401 K C 0.671 177.256 176.600 -0.026 0.000 1.048 401 K CA 1.624 57.899 56.287 -0.020 0.000 0.927 401 K CB 0.037 32.528 32.500 -0.015 0.000 0.712 401 K HN 0.248 nan 8.250 nan 0.000 0.441 402 D N 0.301 120.689 120.400 -0.021 0.000 2.325 402 D HA -0.022 4.618 4.640 -0.000 0.000 0.234 402 D C 1.075 177.362 176.300 -0.021 0.000 1.122 402 D CA 0.436 54.424 54.000 -0.021 0.000 0.850 402 D CB 0.345 41.138 40.800 -0.013 0.000 0.921 402 D HN 0.445 nan 8.370 nan 0.000 0.513 403 K N -0.516 119.870 120.400 -0.024 0.000 2.402 403 K HA 0.157 4.477 4.320 -0.000 0.000 0.203 403 K C -0.011 176.573 176.600 -0.026 0.000 1.077 403 K CA -0.265 56.009 56.287 -0.022 0.000 1.051 403 K CB 0.869 33.358 32.500 -0.018 0.000 0.907 403 K HN -0.078 nan 8.250 nan 0.000 0.554 404 L N 2.330 123.533 121.223 -0.034 0.000 2.439 404 L HA 0.377 4.717 4.340 -0.000 0.000 0.270 404 L C -1.534 175.294 176.870 -0.071 0.000 0.972 404 L CA -0.411 54.406 54.840 -0.039 0.000 0.836 404 L CB 2.195 44.240 42.059 -0.024 0.000 1.255 404 L HN 0.087 nan 8.230 nan 0.000 0.404 405 E N 3.776 123.917 120.200 -0.098 0.000 2.229 405 E HA 0.398 4.748 4.350 -0.000 0.000 0.283 405 E C -1.091 175.325 176.600 -0.306 0.000 1.030 405 E CA -0.506 55.756 56.400 -0.229 0.000 0.836 405 E CB 1.850 31.406 29.700 -0.239 0.000 1.068 405 E HN 0.345 nan 8.360 nan 0.000 0.401 406 V N 5.421 125.109 119.914 -0.376 0.000 2.313 406 V HA 0.277 4.397 4.120 -0.000 0.000 0.278 406 V C -0.549 175.366 176.094 -0.299 0.000 1.017 406 V CA -0.545 61.622 62.300 -0.221 0.000 0.823 406 V CB -0.184 31.590 31.823 -0.080 0.000 1.010 406 V HN 0.500 nan 8.190 nan 0.000 0.443 407 F N 3.519 123.530 119.950 0.102 0.000 2.408 407 F HA 0.749 5.276 4.527 -0.000 0.000 0.325 407 F C 0.275 176.190 175.800 0.191 0.000 1.082 407 F CA -0.786 57.329 58.000 0.192 0.000 1.032 407 F CB 1.669 40.823 39.000 0.258 0.000 1.259 407 F HN 0.234 nan 8.300 nan 0.000 0.503 408 V N 1.004 121.172 119.914 0.424 0.000 2.925 408 V HA 0.568 4.688 4.120 -0.000 0.000 0.311 408 V C -1.586 174.660 176.094 0.253 0.000 1.104 408 V CA -0.367 62.100 62.300 0.279 0.000 0.954 408 V CB 2.186 34.138 31.823 0.216 0.000 1.022 408 V HN 0.928 nan 8.190 nan 0.000 0.427 409 D N 2.854 123.367 120.400 0.187 0.000 2.626 409 D HA 0.749 5.389 4.640 -0.000 0.000 0.278 409 D C -0.347 176.027 176.300 0.123 0.000 1.211 409 D CA 0.117 54.187 54.000 0.116 0.000 0.903 409 D CB 1.696 42.529 40.800 0.056 0.000 1.408 409 D HN 1.550 nan 8.370 nan 0.000 0.454 410 G N -1.425 107.433 108.800 0.097 0.000 3.445 410 G HA2 0.465 4.425 3.960 -0.000 0.000 0.686 410 G HA3 0.465 4.425 3.960 -0.000 0.000 0.686 410 G C 0.743 175.751 174.900 0.180 0.000 1.113 410 G CA 0.452 45.626 45.100 0.123 0.000 0.974 410 G HN 1.899 nan 8.290 nan 0.000 0.492 411 G N -0.723 108.165 108.800 0.145 0.000 2.148 411 G HA2 0.028 3.988 3.960 -0.000 0.000 0.254 411 G HA3 0.028 3.988 3.960 -0.000 0.000 0.254 411 G C 0.582 175.581 174.900 0.164 0.000 0.981 411 G CA 0.650 45.863 45.100 0.187 0.000 0.670 411 G HN 1.916 nan 8.290 nan 0.000 0.528 412 V N 1.099 121.019 119.914 0.010 0.000 2.455 412 V HA 0.546 4.666 4.120 -0.000 0.000 0.273 412 V C 1.210 177.210 176.094 -0.156 0.000 1.045 412 V CA -0.022 62.175 62.300 -0.172 0.000 0.976 412 V CB 1.352 33.068 31.823 -0.178 0.000 0.993 412 V HN 0.353 nan 8.190 nan 0.000 0.475 413 R N 3.081 123.483 120.500 -0.163 0.000 2.612 413 R HA 0.318 4.658 4.340 -0.000 0.000 0.260 413 R C 0.306 176.445 176.300 -0.268 0.000 0.943 413 R CA -0.188 55.754 56.100 -0.264 0.000 1.036 413 R CB 0.760 30.866 30.300 -0.324 0.000 1.520 413 R HN 0.431 nan 8.270 nan 0.000 0.563 414 R N -0.654 119.747 120.500 -0.165 0.000 2.854 414 R HA 0.433 4.773 4.340 -0.000 0.000 0.271 414 R C 0.966 177.190 176.300 -0.128 0.000 0.994 414 R CA -0.284 55.746 56.100 -0.116 0.000 0.945 414 R CB 1.286 31.581 30.300 -0.008 0.000 1.194 414 R HN 0.084 nan 8.270 nan 0.000 0.476 415 G N -0.049 108.698 108.800 -0.088 0.000 2.432 415 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.219 415 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.219 415 G C 1.142 176.051 174.900 0.015 0.000 1.135 415 G CA 1.530 46.601 45.100 -0.049 0.000 0.767 415 G HN 0.679 nan 8.290 nan 0.000 0.550 416 T N -0.692 113.895 114.554 0.055 0.000 2.881 416 T HA -0.089 4.261 4.350 -0.000 0.000 0.270 416 T C 1.719 176.496 174.700 0.129 0.000 1.068 416 T CA 1.551 63.772 62.100 0.201 0.000 1.131 416 T CB -0.174 68.853 68.868 0.265 0.000 0.871 416 T HN 0.192 nan 8.240 nan 0.000 0.479 417 D N 1.424 121.779 120.400 -0.076 0.000 2.097 417 D HA -0.032 4.608 4.640 -0.000 0.000 0.197 417 D C 2.401 178.609 176.300 -0.154 0.000 0.984 417 D CA 0.784 54.577 54.000 -0.346 0.000 0.826 417 D CB -0.630 39.682 40.800 -0.814 0.000 0.973 417 D HN 0.306 nan 8.370 nan 0.000 0.460 418 V N 1.516 121.380 119.914 -0.083 0.000 2.287 418 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 418 V C 2.713 178.885 176.094 0.130 0.000 1.053 418 V CA 1.243 63.568 62.300 0.041 0.000 1.027 418 V CB -0.534 31.323 31.823 0.057 0.000 0.646 418 V HN 0.201 nan 8.190 nan 0.000 0.447 419 L N -0.687 120.623 121.223 0.145 0.000 2.046 419 L HA -0.219 4.120 4.340 -0.000 0.000 0.208 419 L C 2.619 179.640 176.870 0.252 0.000 1.077 419 L CA 1.759 56.714 54.840 0.191 0.000 0.747 419 L CB -0.563 41.614 42.059 0.197 0.000 0.896 419 L HN 0.324 nan 8.230 nan 0.000 0.432 420 K N -0.058 120.513 120.400 0.284 0.000 2.057 420 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 420 K C 2.200 178.932 176.600 0.219 0.000 1.049 420 K CA 1.456 57.894 56.287 0.251 0.000 0.931 420 K CB -0.273 32.361 32.500 0.224 0.000 0.714 420 K HN 0.281 nan 8.250 nan 0.000 0.440 421 A N 1.149 124.130 122.820 0.268 0.000 1.930 421 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 421 A C 2.098 179.773 177.584 0.152 0.000 1.175 421 A CA 1.178 53.347 52.037 0.220 0.000 0.627 421 A CB -0.534 18.633 19.000 0.278 0.000 0.815 421 A HN 0.143 nan 8.150 nan 0.000 0.443 422 L N -0.930 120.385 121.223 0.153 0.000 2.027 422 L HA -0.213 4.127 4.340 -0.000 0.000 0.206 422 L C 2.634 179.563 176.870 0.098 0.000 1.074 422 L CA 1.156 56.066 54.840 0.118 0.000 0.745 422 L CB -0.711 41.420 42.059 0.120 0.000 0.898 422 L HN 0.447 nan 8.230 nan 0.000 0.433 423 C N -0.041 119.330 119.300 0.118 0.000 2.410 423 C HA -0.150 4.310 4.460 -0.000 0.000 0.281 423 C C 2.564 177.602 174.990 0.081 0.000 1.318 423 C CA 0.586 59.667 59.018 0.106 0.000 1.776 423 C CB -0.927 26.900 27.740 0.145 0.000 1.942 423 C HN 0.436 nan 8.230 nan 0.000 0.508 424 L N 0.073 121.343 121.223 0.078 0.000 2.554 424 L HA 0.196 4.536 4.340 -0.000 0.000 0.226 424 L C 1.901 178.793 176.870 0.037 0.000 1.137 424 L CA 1.091 55.962 54.840 0.052 0.000 0.863 424 L CB -0.338 41.747 42.059 0.044 0.000 0.985 424 L HN 0.541 nan 8.230 nan 0.000 0.451 425 G N -0.558 108.265 108.800 0.038 0.000 2.175 425 G HA2 -0.177 3.782 3.960 -0.000 0.000 0.182 425 G HA3 -0.177 3.782 3.960 -0.000 0.000 0.182 425 G C 0.356 175.250 174.900 -0.009 0.000 1.003 425 G CA -0.220 44.888 45.100 0.013 0.000 0.666 425 G HN 0.396 nan 8.290 nan 0.000 0.506 426 A N 0.002 122.830 122.820 0.014 0.000 2.498 426 A HA 0.640 4.960 4.320 -0.000 0.000 0.239 426 A C 1.308 178.856 177.584 -0.059 0.000 1.068 426 A CA 1.447 53.476 52.037 -0.013 0.000 0.766 426 A CB 0.504 19.552 19.000 0.079 0.000 1.003 426 A HN 0.383 nan 8.150 nan 0.000 0.497 427 K N 1.039 121.294 120.400 -0.241 0.000 2.155 427 K HA 0.167 4.487 4.320 -0.000 0.000 0.203 427 K C 0.775 177.375 176.600 -0.001 0.000 1.052 427 K CA 1.435 57.570 56.287 -0.254 0.000 0.948 427 K CB 0.068 32.194 32.500 -0.623 0.000 0.728 427 K HN 0.988 nan 8.250 nan 0.000 0.448 428 G N -1.195 107.704 108.800 0.166 0.000 2.673 428 G HA2 0.442 4.401 3.960 -0.000 0.000 0.292 428 G HA3 0.442 4.401 3.960 -0.000 0.000 0.292 428 G C -1.989 173.304 174.900 0.656 0.000 1.450 428 G CA -0.351 45.094 45.100 0.575 0.000 0.837 428 G HN 0.108 nan 8.290 nan 0.000 0.505 429 V N 0.254 120.463 119.914 0.492 0.000 2.588 429 V HA 0.936 5.056 4.120 -0.000 0.000 0.304 429 V C 0.282 176.246 176.094 -0.216 0.000 1.042 429 V CA 0.273 62.720 62.300 0.244 0.000 0.877 429 V CB 1.467 33.404 31.823 0.190 0.000 0.996 429 V HN 1.476 nan 8.190 nan 0.000 0.425 430 G N 5.397 113.836 108.800 -0.600 0.000 2.389 430 G HA2 0.675 4.635 3.960 -0.000 0.000 0.317 430 G HA3 0.675 4.635 3.960 -0.000 0.000 0.317 430 G C -1.424 173.250 174.900 -0.376 0.000 1.137 430 G CA -0.673 43.738 45.100 -1.148 0.000 0.870 430 G HN 0.798 nan 8.290 nan 0.000 0.496 431 L N 1.216 122.296 121.223 -0.238 0.000 2.386 431 L HA 0.637 4.977 4.340 -0.000 0.000 0.271 431 L C 1.060 177.937 176.870 0.011 0.000 0.993 431 L CA -0.244 54.575 54.840 -0.035 0.000 0.819 431 L CB 2.095 44.211 42.059 0.095 0.000 1.294 431 L HN 0.686 nan 8.230 nan 0.000 0.414 432 G N 1.075 109.847 108.800 -0.048 0.000 2.651 432 G HA2 0.075 4.035 3.960 -0.000 0.000 0.226 432 G HA3 0.075 4.035 3.960 -0.000 0.000 0.226 432 G C 1.283 176.080 174.900 -0.171 0.000 1.542 432 G CA -0.097 44.942 45.100 -0.102 0.000 0.868 432 G HN 0.525 nan 8.290 nan 0.000 0.588 433 R N 1.117 121.459 120.500 -0.264 0.000 2.119 433 R HA -0.109 4.231 4.340 -0.000 0.000 0.246 433 R C -0.125 175.791 176.300 -0.640 0.000 1.146 433 R CA 1.996 57.767 56.100 -0.548 0.000 0.962 433 R CB -1.162 28.896 30.300 -0.404 0.000 0.863 433 R HN 0.311 nan 8.270 nan 0.000 0.442 434 P HA -0.153 nan 4.420 nan 0.000 0.218 434 P C 0.742 177.784 177.300 -0.430 0.000 1.148 434 P CA 1.372 64.312 63.100 -0.267 0.000 0.822 434 P CB -0.051 31.438 31.700 -0.352 0.000 0.784 435 F N -1.589 118.203 119.950 -0.264 0.000 2.367 435 F HA -0.011 4.516 4.527 -0.000 0.000 0.298 435 F C 2.203 177.824 175.800 -0.299 0.000 1.094 435 F CA 0.734 58.577 58.000 -0.260 0.000 1.409 435 F CB -0.896 37.983 39.000 -0.202 0.000 1.064 435 F HN -0.202 nan 8.300 nan 0.000 0.528 436 L N -1.335 119.721 121.223 -0.279 0.000 2.056 436 L HA -0.235 4.105 4.340 -0.000 0.000 0.207 436 L C 2.269 178.994 176.870 -0.243 0.000 1.078 436 L CA 1.163 55.746 54.840 -0.430 0.000 0.749 436 L CB -0.698 40.832 42.059 -0.882 0.000 0.901 436 L HN 0.107 nan 8.230 nan 0.000 0.433 437 Y N -0.297 119.949 120.300 -0.090 0.000 2.200 437 Y HA -0.163 4.387 4.550 -0.000 0.000 0.290 437 Y C 2.613 178.489 175.900 -0.041 0.000 1.137 437 Y CA 0.577 58.704 58.100 0.044 0.000 1.163 437 Y CB -1.276 37.279 38.460 0.158 0.000 0.988 437 Y HN 0.114 nan 8.280 nan 0.000 0.518 438 A N 0.225 122.920 122.820 -0.208 0.000 1.877 438 A HA -0.251 4.068 4.320 -0.000 0.000 0.216 438 A C 2.270 179.733 177.584 -0.201 0.000 1.186 438 A CA 1.908 53.524 52.037 -0.702 0.000 0.620 438 A CB -1.062 17.206 19.000 -1.220 0.000 0.822 438 A HN 0.600 nan 8.150 nan 0.000 0.443 439 N N -0.440 118.198 118.700 -0.102 0.000 2.188 439 N HA -0.120 4.620 4.740 -0.000 0.000 0.184 439 N C 1.667 177.204 175.510 0.045 0.000 1.018 439 N CA 1.373 54.417 53.050 -0.009 0.000 0.858 439 N CB -0.023 38.457 38.487 -0.012 0.000 0.989 439 N HN 0.404 nan 8.380 nan 0.000 0.426 440 S N -0.434 115.316 115.700 0.083 0.000 2.423 440 S HA -0.049 4.421 4.470 -0.000 0.000 0.231 440 S C 1.913 176.554 174.600 0.069 0.000 1.014 440 S CA 0.506 58.789 58.200 0.139 0.000 0.965 440 S CB 0.021 63.391 63.200 0.284 0.000 0.785 440 S HN 0.525 nan 8.310 nan 0.000 0.495 441 C N -1.102 118.222 119.300 0.040 0.000 2.525 441 C HA 0.289 4.749 4.460 -0.000 0.000 0.291 441 C C 1.186 175.941 174.990 -0.391 0.000 1.351 441 C CA -0.180 58.733 59.018 -0.176 0.000 1.771 441 C CB -0.783 26.882 27.740 -0.124 0.000 2.177 441 C HN 0.640 nan 8.230 nan 0.000 0.510 442 Y N 0.293 120.637 120.300 0.073 0.000 2.767 442 Y HA 0.412 4.962 4.550 -0.000 0.000 0.254 442 Y C 1.518 177.437 175.900 0.032 0.000 1.133 442 Y CA 0.418 58.558 58.100 0.068 0.000 1.225 442 Y CB -0.358 38.172 38.460 0.116 0.000 1.312 442 Y HN 0.348 nan 8.280 nan 0.000 0.560 443 G N 2.132 111.007 108.800 0.126 0.000 2.582 443 G HA2 -0.438 3.522 3.960 -0.000 0.000 0.288 443 G HA3 -0.438 3.522 3.960 -0.000 0.000 0.288 443 G C 1.304 176.247 174.900 0.070 0.000 1.247 443 G CA 0.848 45.996 45.100 0.079 0.000 0.972 443 G HN 0.514 nan 8.290 nan 0.000 0.557 444 R N -0.023 120.510 120.500 0.056 0.000 2.105 444 R HA -0.068 4.272 4.340 -0.000 0.000 0.239 444 R C 1.972 178.300 176.300 0.047 0.000 1.135 444 R CA 2.110 58.234 56.100 0.041 0.000 0.967 444 R CB -0.540 29.778 30.300 0.030 0.000 0.861 444 R HN 0.454 nan 8.270 nan 0.000 0.442 445 N N 0.640 119.380 118.700 0.066 0.000 2.331 445 N HA -0.048 4.692 4.740 -0.000 0.000 0.180 445 N C 1.879 177.419 175.510 0.051 0.000 1.019 445 N CA 1.342 54.428 53.050 0.060 0.000 0.881 445 N CB -0.322 38.204 38.487 0.066 0.000 0.972 445 N HN 0.500 nan 8.380 nan 0.000 0.435 446 G N 1.080 109.926 108.800 0.076 0.000 2.421 446 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.216 446 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.216 446 G C 1.711 176.511 174.900 -0.168 0.000 1.171 446 G CA 0.707 45.793 45.100 -0.022 0.000 0.775 446 G HN 0.161 nan 8.290 nan 0.000 0.543 447 V N 0.845 120.726 119.914 -0.054 0.000 2.255 447 V HA -0.215 3.905 4.120 -0.000 0.000 0.247 447 V C 2.611 178.772 176.094 0.112 0.000 1.051 447 V CA 2.386 64.720 62.300 0.057 0.000 1.018 447 V CB -0.507 31.376 31.823 0.100 0.000 0.641 447 V HN 0.606 nan 8.190 nan 0.000 0.445 448 E N 0.268 120.514 120.200 0.078 0.000 2.085 448 E HA -0.327 4.023 4.350 -0.000 0.000 0.194 448 E C 2.194 178.854 176.600 0.100 0.000 0.994 448 E CA 1.719 58.173 56.400 0.090 0.000 0.801 448 E CB -0.070 29.664 29.700 0.057 0.000 0.743 448 E HN 0.452 nan 8.360 nan 0.000 0.453 449 K N 0.822 121.272 120.400 0.083 0.000 2.057 449 K HA -0.089 4.231 4.320 -0.000 0.000 0.207 449 K C 1.807 178.499 176.600 0.154 0.000 1.049 449 K CA 1.570 57.927 56.287 0.118 0.000 0.931 449 K CB -0.614 31.983 32.500 0.161 0.000 0.714 449 K HN 0.191 nan 8.250 nan 0.000 0.440 450 A N 0.753 123.639 122.820 0.109 0.000 1.908 450 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 450 A C 2.287 179.884 177.584 0.022 0.000 1.181 450 A CA 1.861 53.902 52.037 0.006 0.000 0.627 450 A CB -0.727 18.018 19.000 -0.424 0.000 0.818 450 A HN 0.372 nan 8.150 nan 0.000 0.445 451 I N -0.548 120.148 120.570 0.209 0.000 2.226 451 I HA -0.267 3.902 4.170 -0.000 0.000 0.245 451 I C 2.501 178.782 176.117 0.273 0.000 1.100 451 I CA 1.688 63.216 61.300 0.380 0.000 1.374 451 I CB -0.406 37.819 38.000 0.376 0.000 1.057 451 I HN 0.441 nan 8.210 nan 0.000 0.413 452 E N 0.770 121.066 120.200 0.161 0.000 2.107 452 E HA -0.158 4.191 4.350 -0.000 0.000 0.191 452 E C 2.312 178.955 176.600 0.073 0.000 0.982 452 E CA 1.008 57.475 56.400 0.112 0.000 0.809 452 E CB -0.030 29.716 29.700 0.076 0.000 0.756 452 E HN 0.454 nan 8.360 nan 0.000 0.459 453 I N 0.773 121.369 120.570 0.045 0.000 2.163 453 I HA -0.285 3.885 4.170 -0.000 0.000 0.243 453 I C 2.357 178.453 176.117 -0.036 0.000 1.085 453 I CA 0.792 62.089 61.300 -0.006 0.000 1.347 453 I CB -0.057 37.931 38.000 -0.020 0.000 1.044 453 I HN 0.142 nan 8.210 nan 0.000 0.408 454 L N 0.607 121.784 121.223 -0.077 0.000 2.072 454 L HA -0.132 4.207 4.340 -0.000 0.000 0.205 454 L C 2.592 179.460 176.870 -0.003 0.000 1.079 454 L CA 1.595 56.322 54.840 -0.187 0.000 0.752 454 L CB -0.763 40.945 42.059 -0.584 0.000 0.906 454 L HN 0.105 nan 8.230 nan 0.000 0.436 455 R N -0.419 120.193 120.500 0.185 0.000 2.083 455 R HA -0.202 4.138 4.340 -0.000 0.000 0.237 455 R C 1.798 178.168 176.300 0.118 0.000 1.137 455 R CA 2.154 58.403 56.100 0.249 0.000 0.951 455 R CB -0.396 30.041 30.300 0.228 0.000 0.851 455 R HN 0.359 nan 8.270 nan 0.000 0.434 456 D N 0.336 120.779 120.400 0.071 0.000 2.117 456 D HA -0.142 4.497 4.640 -0.000 0.000 0.197 456 D C 1.804 178.116 176.300 0.020 0.000 0.987 456 D CA 1.287 55.310 54.000 0.037 0.000 0.829 456 D CB -0.192 40.621 40.800 0.022 0.000 0.961 456 D HN 0.415 nan 8.370 nan 0.000 0.460 457 E N -0.159 120.044 120.200 0.005 0.000 2.110 457 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 457 E C 2.221 178.822 176.600 0.003 0.000 0.988 457 E CA 0.478 56.873 56.400 -0.009 0.000 0.804 457 E CB -0.007 29.670 29.700 -0.037 0.000 0.745 457 E HN 0.320 nan 8.360 nan 0.000 0.458 458 I N 0.911 121.497 120.570 0.027 0.000 2.252 458 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 458 I C 2.261 178.395 176.117 0.029 0.000 1.102 458 I CA 1.041 62.369 61.300 0.046 0.000 1.385 458 I CB -0.163 37.904 38.000 0.111 0.000 1.064 458 I HN 0.095 nan 8.210 nan 0.000 0.414 459 E N 0.462 120.683 120.200 0.035 0.000 2.031 459 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 459 E C 2.339 178.938 176.600 -0.002 0.000 0.994 459 E CA 1.237 57.649 56.400 0.021 0.000 0.800 459 E CB -0.108 29.609 29.700 0.029 0.000 0.752 459 E HN 0.388 nan 8.360 nan 0.000 0.447 460 M N 0.476 120.073 119.600 -0.005 0.000 2.082 460 M HA -0.188 4.292 4.480 -0.000 0.000 0.258 460 M C 2.320 178.596 176.300 -0.041 0.000 1.069 460 M CA 1.477 56.766 55.300 -0.018 0.000 1.102 460 M CB -0.278 32.313 32.600 -0.014 0.000 1.336 460 M HN 0.009 nan 8.290 nan 0.000 0.404 461 S N -0.263 115.404 115.700 -0.053 0.000 2.461 461 S HA 0.022 4.492 4.470 -0.000 0.000 0.228 461 S C 1.741 176.246 174.600 -0.159 0.000 1.005 461 S CA 0.647 58.779 58.200 -0.113 0.000 0.942 461 S CB -0.035 63.102 63.200 -0.105 0.000 0.776 461 S HN 0.421 nan 8.310 nan 0.000 0.514 462 M N 0.876 120.419 119.600 -0.094 0.000 2.132 462 M HA -0.063 4.417 4.480 -0.000 0.000 0.263 462 M C 2.328 178.584 176.300 -0.074 0.000 1.065 462 M CA 1.270 56.520 55.300 -0.082 0.000 1.122 462 M CB -0.239 32.342 32.600 -0.032 0.000 1.365 462 M HN 0.184 nan 8.290 nan 0.000 0.411 463 R N 0.053 120.521 120.500 -0.053 0.000 2.080 463 R HA -0.166 4.174 4.340 -0.000 0.000 0.236 463 R C 1.989 178.255 176.300 -0.057 0.000 1.137 463 R CA 1.252 57.327 56.100 -0.042 0.000 0.943 463 R CB -0.630 29.653 30.300 -0.028 0.000 0.846 463 R HN 0.262 nan 8.270 nan 0.000 0.431 464 L N 0.720 121.897 121.223 -0.077 0.000 2.201 464 L HA -0.070 4.270 4.340 -0.000 0.000 0.212 464 L C 2.220 179.018 176.870 -0.120 0.000 1.105 464 L CA 1.236 56.026 54.840 -0.084 0.000 0.775 464 L CB -0.721 41.288 42.059 -0.083 0.000 0.913 464 L HN 0.208 nan 8.230 nan 0.000 0.440 465 L N -0.544 120.569 121.223 -0.183 0.000 2.201 465 L HA -0.037 4.302 4.340 -0.000 0.000 0.212 465 L C 1.267 178.079 176.870 -0.098 0.000 1.105 465 L CA 1.018 55.734 54.840 -0.206 0.000 0.775 465 L CB -0.311 41.574 42.059 -0.290 0.000 0.913 465 L HN 0.574 nan 8.230 nan 0.000 0.440 466 G N 0.241 108.999 108.800 -0.070 0.000 2.142 466 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.225 466 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.225 466 G C -0.042 174.843 174.900 -0.025 0.000 1.015 466 G CA 0.205 45.283 45.100 -0.037 0.000 0.716 466 G HN 0.355 nan 8.290 nan 0.000 0.508 467 V N -3.394 116.502 119.914 -0.031 0.000 3.046 467 V HA 0.975 5.095 4.120 -0.000 0.000 0.316 467 V C 0.716 176.805 176.094 -0.009 0.000 1.104 467 V CA 0.452 62.744 62.300 -0.014 0.000 1.006 467 V CB 1.834 33.652 31.823 -0.009 0.000 1.058 467 V HN 0.930 nan 8.190 nan 0.000 0.440 468 T N -2.106 112.449 114.554 0.002 0.000 3.016 468 T HA 0.414 4.764 4.350 -0.000 0.000 0.271 468 T C 0.526 175.236 174.700 0.015 0.000 0.968 468 T CA 0.522 62.627 62.100 0.007 0.000 0.891 468 T CB -0.336 68.536 68.868 0.007 0.000 1.149 468 T HN 1.549 nan 8.240 nan 0.000 0.524 469 S N -0.024 115.688 115.700 0.019 0.000 2.638 469 S HA 0.643 5.112 4.470 -0.000 0.000 0.274 469 S C 0.485 175.104 174.600 0.031 0.000 1.157 469 S CA -0.973 57.244 58.200 0.027 0.000 0.826 469 S CB 0.933 64.150 63.200 0.030 0.000 1.139 469 S HN -0.097 nan 8.310 nan 0.000 0.474 470 I N 1.112 121.704 120.570 0.037 0.000 2.315 470 I HA -0.062 4.108 4.170 -0.000 0.000 0.248 470 I C 2.815 178.956 176.117 0.040 0.000 1.117 470 I CA 1.815 63.141 61.300 0.043 0.000 1.404 470 I CB -1.954 36.073 38.000 0.046 0.000 1.071 470 I HN 0.895 nan 8.210 nan 0.000 0.419 471 A N 0.308 123.149 122.820 0.035 0.000 2.070 471 A HA -0.184 4.135 4.320 -0.000 0.000 0.220 471 A C 2.153 179.754 177.584 0.029 0.000 1.159 471 A CA 1.291 53.346 52.037 0.031 0.000 0.656 471 A CB -0.555 18.463 19.000 0.029 0.000 0.800 471 A HN 0.464 nan 8.150 nan 0.000 0.453 472 E N -0.756 119.461 120.200 0.028 0.000 2.435 472 E HA 0.119 4.469 4.350 -0.000 0.000 0.195 472 E C -0.386 176.232 176.600 0.030 0.000 1.029 472 E CA -0.273 56.142 56.400 0.025 0.000 0.865 472 E CB -0.039 29.673 29.700 0.019 0.000 0.833 472 E HN 0.558 nan 8.360 nan 0.000 0.510 473 L N 2.082 123.327 121.223 0.037 0.000 2.385 473 L HA 0.177 4.517 4.340 -0.000 0.000 0.281 473 L C -0.044 176.859 176.870 0.055 0.000 1.106 473 L CA 0.346 55.216 54.840 0.050 0.000 0.856 473 L CB 0.361 42.457 42.059 0.062 0.000 1.186 473 L HN -0.143 nan 8.230 nan 0.000 0.453 474 K N 3.722 124.157 120.400 0.059 0.000 2.480 474 K HA 0.401 4.720 4.320 -0.000 0.000 0.258 474 K C -1.901 174.739 176.600 0.067 0.000 0.990 474 K CA -1.540 54.780 56.287 0.054 0.000 0.857 474 K CB 2.125 34.650 32.500 0.041 0.000 1.384 474 K HN -0.056 nan 8.250 nan 0.000 0.446 475 P HA -0.234 nan 4.420 nan 0.000 0.217 475 P C 0.355 177.695 177.300 0.067 0.000 1.148 475 P CA 1.403 64.539 63.100 0.060 0.000 0.828 475 P CB 0.106 31.832 31.700 0.042 0.000 0.783 476 D N -1.173 119.263 120.400 0.059 0.000 2.352 476 D HA -0.076 4.564 4.640 -0.000 0.000 0.232 476 D C 1.238 177.585 176.300 0.077 0.000 1.055 476 D CA 0.330 54.366 54.000 0.059 0.000 0.891 476 D CB -0.296 40.531 40.800 0.044 0.000 0.897 476 D HN 0.085 nan 8.370 nan 0.000 0.529 477 L N 0.233 121.516 121.223 0.099 0.000 2.509 477 L HA 0.278 4.618 4.340 -0.000 0.000 0.222 477 L C 0.690 177.691 176.870 0.218 0.000 1.123 477 L CA 0.407 55.327 54.840 0.135 0.000 0.856 477 L CB -0.202 41.931 42.059 0.123 0.000 0.985 477 L HN 0.096 nan 8.230 nan 0.000 0.456 478 L N -0.704 120.623 121.223 0.173 0.000 2.331 478 L HA 0.353 4.692 4.340 -0.000 0.000 0.275 478 L C -0.431 176.507 176.870 0.112 0.000 1.022 478 L CA -0.821 54.115 54.840 0.159 0.000 0.812 478 L CB 1.534 43.657 42.059 0.107 0.000 1.257 478 L HN -0.141 nan 8.230 nan 0.000 0.435 479 D N 2.675 123.140 120.400 0.109 0.000 2.396 479 D HA 0.266 4.906 4.640 -0.000 0.000 0.225 479 D C 0.216 176.556 176.300 0.067 0.000 1.121 479 D CA -0.080 53.972 54.000 0.087 0.000 0.853 479 D CB 1.006 41.868 40.800 0.103 0.000 1.043 479 D HN 0.396 nan 8.370 nan 0.000 0.500 480 L N 2.756 124.006 121.223 0.045 0.000 2.667 480 L HA 0.054 4.393 4.340 -0.000 0.000 0.232 480 L C 2.069 178.952 176.870 0.022 0.000 1.138 480 L CA -0.014 54.844 54.840 0.030 0.000 0.921 480 L CB -0.009 42.064 42.059 0.023 0.000 1.180 480 L HN 0.355 nan 8.230 nan 0.000 0.487 481 S N -1.397 114.314 115.700 0.019 0.000 2.423 481 S HA -0.146 4.324 4.470 -0.000 0.000 0.231 481 S C 1.708 176.310 174.600 0.003 0.000 1.014 481 S CA 1.353 59.556 58.200 0.006 0.000 0.965 481 S CB -0.569 62.630 63.200 -0.003 0.000 0.785 481 S HN 0.515 nan 8.310 nan 0.000 0.495 482 T N -1.231 113.330 114.554 0.012 0.000 3.176 482 T HA 0.368 4.718 4.350 -0.000 0.000 0.263 482 T C 1.289 176.004 174.700 0.025 0.000 1.021 482 T CA -0.407 61.702 62.100 0.014 0.000 0.905 482 T CB -0.055 68.818 68.868 0.008 0.000 1.057 482 T HN 0.253 nan 8.240 nan 0.000 0.558 483 L N 0.719 121.954 121.223 0.019 0.000 2.189 483 L HA -0.022 4.318 4.340 -0.000 0.000 0.214 483 L C 1.479 178.349 176.870 -0.001 0.000 1.097 483 L CA 1.636 56.479 54.840 0.005 0.000 0.764 483 L CB -0.301 41.755 42.059 -0.005 0.000 0.900 483 L HN 0.204 nan 8.230 nan 0.000 0.436 484 K N 0.112 120.514 120.400 0.004 0.000 2.404 484 K HA 0.196 4.516 4.320 -0.000 0.000 0.194 484 K C 0.893 177.498 176.600 0.009 0.000 1.023 484 K CA 0.515 56.804 56.287 0.004 0.000 1.094 484 K CB 0.159 32.661 32.500 0.004 0.000 0.841 484 K HN 0.232 nan 8.250 nan 0.000 0.523 485 A N 2.236 125.063 122.820 0.012 0.000 3.051 485 A HA 0.047 4.367 4.320 -0.000 0.000 0.257 485 A C 0.241 177.837 177.584 0.020 0.000 1.785 485 A CA -0.108 51.938 52.037 0.015 0.000 1.420 485 A CB -0.805 18.205 19.000 0.016 0.000 1.063 485 A HN 0.129 nan 8.150 nan 0.000 0.630 486 R N 1.623 122.134 120.500 0.019 0.000 2.230 486 R HA 0.349 4.689 4.340 -0.000 0.000 0.337 486 R C -0.374 175.944 176.300 0.030 0.000 1.063 486 R CA 0.266 56.381 56.100 0.025 0.000 0.935 486 R CB 0.344 30.659 30.300 0.025 0.000 1.121 486 R HN 0.501 nan 8.270 nan 0.000 0.486 487 T N -0.278 114.295 114.554 0.031 0.000 2.912 487 T HA 0.530 4.880 4.350 -0.000 0.000 0.288 487 T C -0.446 174.275 174.700 0.036 0.000 1.030 487 T CA -0.779 61.338 62.100 0.028 0.000 1.020 487 T CB 2.047 70.928 68.868 0.021 0.000 1.056 487 T HN 0.148 nan 8.240 nan 0.000 0.480 488 V N 1.837 121.770 119.914 0.032 0.000 2.376 488 V HA 0.658 4.778 4.120 -0.000 0.000 0.287 488 V C 1.077 177.184 176.094 0.022 0.000 1.015 488 V CA -0.853 61.468 62.300 0.035 0.000 0.834 488 V CB 1.133 32.981 31.823 0.041 0.000 1.001 488 V HN 1.283 nan 8.190 nan 0.000 0.428 489 G N 2.792 111.604 108.800 0.020 0.000 2.554 489 G HA2 0.367 4.327 3.960 -0.000 0.000 0.238 489 G HA3 0.367 4.327 3.960 -0.000 0.000 0.238 489 G C 0.187 175.092 174.900 0.008 0.000 1.259 489 G CA 0.103 45.210 45.100 0.011 0.000 0.843 489 G HN 1.071 nan 8.290 nan 0.000 0.582 490 V N 1.753 121.666 119.914 -0.001 0.000 2.843 490 V HA 0.381 4.501 4.120 -0.000 0.000 0.305 490 V C -1.763 174.331 176.094 -0.000 0.000 1.065 490 V CA -1.512 60.786 62.300 -0.003 0.000 1.116 490 V CB 0.513 32.328 31.823 -0.013 0.000 0.968 490 V HN 0.605 nan 8.190 nan 0.000 0.487 491 P HA 0.258 nan 4.420 nan 0.000 0.268 491 P C -0.655 176.649 177.300 0.007 0.000 1.205 491 P CA 0.058 63.164 63.100 0.011 0.000 0.771 491 P CB 0.227 31.935 31.700 0.013 0.000 0.858 492 N N 1.049 119.757 118.700 0.014 0.000 2.408 492 N HA 0.073 4.812 4.740 -0.000 0.000 0.260 492 N C -0.269 175.256 175.510 0.025 0.000 1.242 492 N CA -0.149 52.908 53.050 0.012 0.000 0.959 492 N CB 0.187 38.675 38.487 0.002 0.000 1.201 492 N HN 0.338 nan 8.380 nan 0.000 0.511 493 D N 1.135 121.551 120.400 0.027 0.000 2.435 493 D HA 0.006 4.646 4.640 -0.000 0.000 0.230 493 D C 1.285 177.647 176.300 0.102 0.000 1.215 493 D CA -0.191 53.842 54.000 0.055 0.000 0.947 493 D CB 0.270 41.090 40.800 0.033 0.000 1.048 493 D HN 0.377 nan 8.370 nan 0.000 0.512 494 V N 4.246 124.206 119.914 0.077 0.000 2.343 494 V HA -0.217 3.902 4.120 -0.000 0.000 0.247 494 V C 2.062 178.210 176.094 0.090 0.000 1.051 494 V CA 1.228 63.574 62.300 0.077 0.000 1.036 494 V CB -0.477 31.379 31.823 0.054 0.000 0.654 494 V HN 0.526 nan 8.190 nan 0.000 0.451 495 L N -1.222 120.056 121.223 0.091 0.000 1.994 495 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 495 L C 2.641 179.575 176.870 0.107 0.000 1.071 495 L CA 2.581 57.471 54.840 0.084 0.000 0.745 495 L CB -0.925 41.178 42.059 0.074 0.000 0.892 495 L HN 0.485 nan 8.230 nan 0.000 0.431 496 Y N 1.324 121.644 120.300 0.033 0.000 2.081 496 Y HA -0.320 4.230 4.550 -0.000 0.000 0.280 496 Y C 2.321 178.266 175.900 0.075 0.000 1.163 496 Y CA 2.254 60.378 58.100 0.041 0.000 1.135 496 Y CB -0.412 38.054 38.460 0.010 0.000 0.970 496 Y HN 0.243 nan 8.280 nan 0.000 0.498 497 N N -0.708 118.148 118.700 0.260 0.000 2.309 497 N HA -0.164 4.576 4.740 -0.000 0.000 0.182 497 N C 1.640 177.232 175.510 0.137 0.000 1.018 497 N CA 0.780 53.958 53.050 0.212 0.000 0.876 497 N CB -0.126 38.467 38.487 0.178 0.000 0.972 497 N HN 0.315 nan 8.380 nan 0.000 0.434 498 E N 1.142 121.392 120.200 0.084 0.000 2.028 498 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 498 E C 1.982 178.590 176.600 0.014 0.000 0.988 498 E CA 1.117 57.545 56.400 0.047 0.000 0.799 498 E CB -0.146 29.576 29.700 0.037 0.000 0.755 498 E HN 0.263 nan 8.360 nan 0.000 0.447 499 V N -0.905 119.001 119.914 -0.013 0.000 2.667 499 V HA -0.053 4.067 4.120 -0.000 0.000 0.252 499 V C 1.327 177.378 176.094 -0.072 0.000 1.065 499 V CA 0.990 63.260 62.300 -0.051 0.000 1.083 499 V CB -1.331 30.450 31.823 -0.070 0.000 0.692 499 V HN 0.286 nan 8.190 nan 0.000 0.468 500 Y N 3.054 123.237 120.300 -0.195 0.000 2.620 500 Y HA 0.227 4.776 4.550 -0.000 0.000 0.330 500 Y C 0.446 176.294 175.900 -0.085 0.000 1.186 500 Y CA -0.029 57.959 58.100 -0.187 0.000 1.467 500 Y CB 0.150 38.479 38.460 -0.218 0.000 1.262 500 Y HN 0.437 nan 8.280 nan 0.000 0.550 501 E N 5.048 124.698 120.200 -0.915 0.000 2.145 501 E HA 0.360 4.710 4.350 -0.000 0.000 0.270 501 E C -0.025 175.946 176.600 -1.047 0.000 0.906 501 E CA -0.772 55.187 56.400 -0.734 0.000 0.761 501 E CB 1.427 30.909 29.700 -0.364 0.000 1.116 501 E HN 0.883 nan 8.360 nan 0.000 0.408 502 G N 3.579 112.010 108.800 -0.615 0.000 2.606 502 G HA2 0.272 4.232 3.960 -0.000 0.000 0.252 502 G HA3 0.272 4.232 3.960 -0.000 0.000 0.252 502 G C -1.886 172.935 174.900 -0.132 0.000 1.206 502 G CA -0.776 44.176 45.100 -0.246 0.000 0.861 502 G HN 0.298 nan 8.290 nan 0.000 0.561 503 P HA 0.236 nan 4.420 nan 0.000 0.271 503 P C -0.048 177.239 177.300 -0.022 0.000 1.233 503 P CA 0.127 63.220 63.100 -0.011 0.000 0.795 503 P CB 0.507 32.223 31.700 0.027 0.000 0.936 504 T N 0.085 114.626 114.554 -0.022 0.000 2.916 504 T HA 0.512 4.862 4.350 -0.000 0.000 0.305 504 T C -0.630 174.056 174.700 -0.024 0.000 1.119 504 T CA -0.570 61.515 62.100 -0.025 0.000 1.008 504 T CB 0.556 69.404 68.868 -0.033 0.000 1.129 504 T HN 0.108 nan 8.240 nan 0.000 0.480 505 L N 2.671 123.879 121.223 -0.026 0.000 2.375 505 L HA 0.468 4.808 4.340 -0.000 0.000 0.271 505 L C 1.306 178.143 176.870 -0.055 0.000 1.107 505 L CA -0.862 53.953 54.840 -0.041 0.000 0.806 505 L CB 0.739 42.773 42.059 -0.042 0.000 1.146 505 L HN 0.743 nan 8.230 nan 0.000 0.447 506 T N -2.257 112.249 114.554 -0.079 0.000 2.932 506 T HA 0.051 4.401 4.350 -0.000 0.000 0.312 506 T C 0.648 175.267 174.700 -0.135 0.000 1.071 506 T CA -0.343 61.700 62.100 -0.095 0.000 1.128 506 T CB 0.939 69.740 68.868 -0.110 0.000 0.984 506 T HN 0.710 nan 8.240 nan 0.000 0.549 507 E N 0.530 120.675 120.200 -0.091 0.000 2.276 507 E HA 0.290 4.640 4.350 -0.000 0.000 0.193 507 E C -0.580 176.062 176.600 0.070 0.000 0.983 507 E CA -0.208 56.179 56.400 -0.021 0.000 0.861 507 E CB 0.084 29.801 29.700 0.028 0.000 0.817 507 E HN 0.703 nan 8.360 nan 0.000 0.485 508 F N -0.602 119.344 119.950 -0.006 0.000 2.182 508 F HA -0.209 4.318 4.527 -0.000 0.000 0.325 508 F C 0.936 176.733 175.800 -0.006 0.000 1.295 508 F CA -0.213 57.784 58.000 -0.005 0.000 0.940 508 F CB -0.133 38.863 39.000 -0.005 0.000 4.103 508 F HN -0.111 nan 8.300 nan 0.000 0.179 509 E N 1.765 122.102 120.200 0.229 0.000 2.072 509 E HA 0.130 4.479 4.350 -0.000 0.000 0.190 509 E C 0.708 177.356 176.600 0.081 0.000 0.982 509 E CA 1.878 58.346 56.400 0.113 0.000 0.803 509 E CB -0.192 29.559 29.700 0.084 0.000 0.755 509 E HN 0.857 nan 8.360 nan 0.000 0.453 510 D N -0.858 119.584 120.400 0.070 0.000 4.621 510 D HA 0.050 4.690 4.640 -0.000 0.000 0.241 510 D C -0.142 176.166 176.300 0.013 0.000 1.065 510 D CA 0.319 54.333 54.000 0.023 0.000 1.247 510 D CB -1.663 nan 40.800 nan 0.000 0.793 510 D HN 0.424 nan 8.370 nan 0.000 0.391 511 A N 0.000 122.820 122.820 0.000 0.000 2.254 511 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 511 A CA 0.000 52.037 52.037 0.000 0.000 0.836 511 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 511 A HN 0.000 nan 8.150 nan 0.000 0.486