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 3etv_1_A DATA FIRST_RESID 9 DATA SEQUENCE NINDRIKQVQ NERNELASKL QNLKXXXXXX XXXXXXXXXX XXXXXLQREA DATA SEQUENCE ILANELNILD NLKTFLNLIK EVKTNLNILE LENCYYSLQS LRKKMRNNAA DATA SEQUENCE YLKQSFNFQQ SISTYVDTLH LELVSTLYKI LTNGFWKITE NSIQFTPTVE DATA SEQUENCE WGKDKVHIEY DTFMDFVAQQ YFPKGSLDNQ AWFILDMTSA DSQEQVRAKL DATA SEQUENCE NTIMKEYMNL SRIVSMIKNS IFISGKEISY ENEKNILVFS KSXXXXXXCV DATA SEQUENCE STVLTSFEAV CDFMLDGLAF RDRKTLSYEL GPLFNTEFTK FVKNNASIIL DATA SEQUENCE ESLDSPLKNL VSVINNKLTR LVAKSEVTNW THSGKEIQDL LM 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 9 N HA 0.000 nan 4.740 nan 0.000 0.220 9 N C 0.000 175.390 175.510 -0.200 0.000 1.280 9 N CA 0.000 52.968 53.050 -0.137 0.000 0.885 9 N CB 0.000 38.393 38.487 -0.156 0.000 1.341 10 I N 2.188 122.613 120.570 -0.242 0.000 2.226 10 I HA -0.057 4.115 4.170 0.004 0.000 0.245 10 I C 1.485 177.545 176.117 -0.094 0.000 1.100 10 I CA 1.590 62.764 61.300 -0.210 0.000 1.374 10 I CB -0.492 37.409 38.000 -0.165 0.000 1.057 10 I HN 0.211 nan 8.210 nan 0.000 0.413 11 N N 1.174 119.839 118.700 -0.057 0.000 2.094 11 N HA -0.201 4.541 4.740 0.004 0.000 0.191 11 N C 1.519 177.014 175.510 -0.025 0.000 1.023 11 N CA 1.782 54.816 53.050 -0.027 0.000 0.857 11 N CB -0.560 37.919 38.487 -0.014 0.000 1.013 11 N HN 0.445 nan 8.380 nan 0.000 0.426 12 D N -0.140 120.236 120.400 -0.039 0.000 2.144 12 D HA -0.102 4.541 4.640 0.004 0.000 0.200 12 D C 2.033 178.317 176.300 -0.026 0.000 0.978 12 D CA 0.670 54.652 54.000 -0.031 0.000 0.833 12 D CB -0.053 40.724 40.800 -0.039 0.000 0.961 12 D HN 0.118 nan 8.370 nan 0.000 0.470 13 R N 0.827 121.298 120.500 -0.048 0.000 2.090 13 R HA 0.059 4.402 4.340 0.004 0.000 0.228 13 R C 2.193 178.510 176.300 0.028 0.000 1.110 13 R CA 0.638 56.722 56.100 -0.026 0.000 0.973 13 R CB -0.655 29.592 30.300 -0.088 0.000 0.869 13 R HN 0.170 nan 8.270 nan 0.000 0.440 14 I N 0.258 120.838 120.570 0.016 0.000 2.226 14 I HA -0.245 3.927 4.170 0.004 0.000 0.245 14 I C 2.135 178.274 176.117 0.037 0.000 1.100 14 I CA 1.349 62.672 61.300 0.038 0.000 1.374 14 I CB -0.237 37.776 38.000 0.022 0.000 1.057 14 I HN 0.115 nan 8.210 nan 0.000 0.413 15 K N 0.955 121.368 120.400 0.022 0.000 2.057 15 K HA -0.207 4.115 4.320 0.004 0.000 0.207 15 K C 2.126 178.743 176.600 0.028 0.000 1.049 15 K CA 1.538 57.837 56.287 0.020 0.000 0.931 15 K CB -0.088 32.419 32.500 0.011 0.000 0.714 15 K HN 0.294 nan 8.250 nan 0.000 0.440 16 Q N -0.551 119.269 119.800 0.033 0.000 2.084 16 Q HA -0.128 4.214 4.340 0.004 0.000 0.202 16 Q C 2.034 178.068 176.000 0.056 0.000 0.978 16 Q CA 1.679 57.508 55.803 0.042 0.000 0.844 16 Q CB -0.012 28.755 28.738 0.048 0.000 0.898 16 Q HN 0.127 nan 8.270 nan 0.000 0.426 17 V N 0.957 120.917 119.914 0.075 0.000 2.358 17 V HA -0.280 3.842 4.120 0.004 0.000 0.246 17 V C 2.107 178.233 176.094 0.054 0.000 1.047 17 V CA 1.809 64.157 62.300 0.080 0.000 1.035 17 V CB -0.523 31.370 31.823 0.117 0.000 0.658 17 V HN 0.373 nan 8.190 nan 0.000 0.452 18 Q N -0.057 119.771 119.800 0.047 0.000 2.096 18 Q HA -0.216 4.126 4.340 0.004 0.000 0.204 18 Q C 2.202 178.218 176.000 0.027 0.000 0.982 18 Q CA 1.758 57.582 55.803 0.034 0.000 0.850 18 Q CB -0.244 28.512 28.738 0.029 0.000 0.901 18 Q HN 0.614 nan 8.270 nan 0.000 0.422 19 N N 0.426 119.142 118.700 0.027 0.000 2.188 19 N HA -0.146 4.596 4.740 0.004 0.000 0.184 19 N C 1.467 176.989 175.510 0.021 0.000 1.018 19 N CA 0.862 53.925 53.050 0.021 0.000 0.858 19 N CB -0.095 38.404 38.487 0.020 0.000 0.989 19 N HN 0.312 nan 8.380 nan 0.000 0.426 20 E N 0.835 121.051 120.200 0.026 0.000 2.051 20 E HA -0.157 4.195 4.350 0.004 0.000 0.192 20 E C 2.031 178.640 176.600 0.016 0.000 0.991 20 E CA 0.659 57.072 56.400 0.021 0.000 0.799 20 E CB 0.146 29.862 29.700 0.027 0.000 0.748 20 E HN 0.115 nan 8.360 nan 0.000 0.449 21 R N 0.764 121.276 120.500 0.018 0.000 2.083 21 R HA -0.152 4.190 4.340 0.004 0.000 0.237 21 R C 1.711 178.018 176.300 0.012 0.000 1.137 21 R CA 1.638 57.746 56.100 0.014 0.000 0.951 21 R CB -0.492 29.819 30.300 0.019 0.000 0.851 21 R HN 0.211 nan 8.270 nan 0.000 0.434 22 N N 1.034 119.742 118.700 0.013 0.000 2.142 22 N HA -0.138 4.604 4.740 0.004 0.000 0.186 22 N C 1.644 177.159 175.510 0.009 0.000 1.023 22 N CA 1.296 54.353 53.050 0.011 0.000 0.852 22 N CB -0.272 38.222 38.487 0.012 0.000 0.998 22 N HN 0.431 nan 8.380 nan 0.000 0.424 23 E N 0.127 120.332 120.200 0.009 0.000 2.150 23 E HA -0.113 4.239 4.350 0.004 0.000 0.193 23 E C 1.737 178.340 176.600 0.005 0.000 0.985 23 E CA 0.360 56.764 56.400 0.007 0.000 0.814 23 E CB -0.043 29.662 29.700 0.008 0.000 0.752 23 E HN 0.133 nan 8.360 nan 0.000 0.466 24 L N 0.951 122.177 121.223 0.005 0.000 2.072 24 L HA -0.033 4.309 4.340 0.004 0.000 0.205 24 L C 2.210 179.081 176.870 0.002 0.000 1.079 24 L CA 1.822 56.663 54.840 0.002 0.000 0.752 24 L CB -0.657 41.403 42.059 0.001 0.000 0.906 24 L HN -0.003 nan 8.230 nan 0.000 0.436 25 A N -1.297 121.525 122.820 0.003 0.000 1.908 25 A HA -0.221 4.101 4.320 0.004 0.000 0.218 25 A C 2.410 179.996 177.584 0.003 0.000 1.181 25 A CA 2.211 54.250 52.037 0.003 0.000 0.627 25 A CB -1.003 18.000 19.000 0.005 0.000 0.818 25 A HN 0.535 nan 8.150 nan 0.000 0.445 26 S N -0.924 114.778 115.700 0.003 0.000 2.371 26 S HA -0.105 4.367 4.470 0.004 0.000 0.224 26 S C 1.996 176.597 174.600 0.002 0.000 1.029 26 S CA 1.386 59.588 58.200 0.003 0.000 0.978 26 S CB -0.198 63.004 63.200 0.004 0.000 0.833 26 S HN 0.642 nan 8.310 nan 0.000 0.466 27 K N 0.664 121.065 120.400 0.002 0.000 2.063 27 K HA -0.110 4.212 4.320 0.004 0.000 0.208 27 K C 2.116 178.716 176.600 -0.000 0.000 1.048 27 K CA 1.114 57.401 56.287 0.001 0.000 0.928 27 K CB -0.253 32.247 32.500 0.000 0.000 0.713 27 K HN 0.206 nan 8.250 nan 0.000 0.442 28 L N 1.403 122.626 121.223 -0.000 0.000 2.027 28 L HA -0.179 4.163 4.340 0.004 0.000 0.206 28 L C 2.326 179.196 176.870 -0.001 0.000 1.074 28 L CA 1.839 56.678 54.840 -0.001 0.000 0.745 28 L CB -0.731 41.327 42.059 -0.001 0.000 0.898 28 L HN 0.180 nan 8.230 nan 0.000 0.433 29 Q N -0.291 119.509 119.800 0.000 0.000 2.224 29 Q HA -0.176 4.166 4.340 0.004 0.000 0.203 29 Q C 1.935 177.936 176.000 0.000 0.000 0.970 29 Q CA 1.632 57.435 55.803 0.000 0.000 0.865 29 Q CB -0.379 28.360 28.738 0.001 0.000 0.922 29 Q HN 0.555 nan 8.270 nan 0.000 0.445 30 N N -0.606 118.094 118.700 0.000 0.000 2.244 30 N HA -0.104 4.639 4.740 0.004 0.000 0.183 30 N C 1.249 176.759 175.510 -0.000 0.000 1.016 30 N CA 0.774 53.825 53.050 0.000 0.000 0.866 30 N CB -0.204 38.284 38.487 0.001 0.000 0.980 30 N HN 0.202 nan 8.380 nan 0.000 0.430 31 L N 0.931 122.154 121.223 -0.001 0.000 2.017 31 L HA -0.075 4.267 4.340 0.004 0.000 0.208 31 L C 0.943 177.813 176.870 -0.001 0.000 1.073 31 L CA 1.496 56.336 54.840 -0.001 0.000 0.745 31 L CB -0.325 41.733 42.059 -0.002 0.000 0.894 31 L HN 0.090 nan 8.230 nan 0.000 0.432 55 Q N -0.449 119.348 119.800 -0.005 0.000 2.472 55 Q HA -0.085 4.257 4.340 0.004 0.000 0.208 55 Q C 1.608 177.604 176.000 -0.007 0.000 0.958 55 Q CA 0.916 56.716 55.803 -0.006 0.000 0.932 55 Q CB -0.031 28.704 28.738 -0.006 0.000 1.007 55 Q HN 0.271 nan 8.270 nan 0.000 0.508 56 R N 1.477 121.973 120.500 -0.006 0.000 2.200 56 R HA 0.030 4.372 4.340 0.004 0.000 0.208 56 R C 1.250 177.546 176.300 -0.006 0.000 1.033 56 R CA 1.296 57.392 56.100 -0.006 0.000 1.000 56 R CB 0.111 30.408 30.300 -0.005 0.000 0.906 56 R HN 0.458 nan 8.270 nan 0.000 0.462 57 E N -0.628 119.568 120.200 -0.005 0.000 2.112 57 E HA 0.004 4.356 4.350 0.004 0.000 0.190 57 E C 1.701 178.298 176.600 -0.006 0.000 0.979 57 E CA 0.941 57.338 56.400 -0.005 0.000 0.814 57 E CB -0.046 29.652 29.700 -0.004 0.000 0.762 57 E HN 0.383 nan 8.360 nan 0.000 0.460 58 A N 1.564 124.380 122.820 -0.006 0.000 2.067 58 A HA -0.121 4.201 4.320 0.004 0.000 0.219 58 A C 2.218 179.796 177.584 -0.009 0.000 1.158 58 A CA 0.947 52.980 52.037 -0.007 0.000 0.661 58 A CB -0.717 18.279 19.000 -0.007 0.000 0.801 58 A HN 0.404 nan 8.150 nan 0.000 0.452 59 I N -3.771 116.793 120.570 -0.010 0.000 2.703 59 I HA 0.019 4.192 4.170 0.004 0.000 0.259 59 I C 1.925 178.034 176.117 -0.013 0.000 1.151 59 I CA 0.724 62.016 61.300 -0.012 0.000 1.470 59 I CB -0.288 37.704 38.000 -0.013 0.000 1.112 59 I HN 0.134 nan 8.210 nan 0.000 0.437 60 L N 1.712 122.929 121.223 -0.010 0.000 2.093 60 L HA -0.034 4.308 4.340 0.004 0.000 0.208 60 L C 3.069 179.934 176.870 -0.009 0.000 1.085 60 L CA 1.270 56.104 54.840 -0.010 0.000 0.755 60 L CB -0.751 41.303 42.059 -0.007 0.000 0.904 60 L HN 0.353 nan 8.230 nan 0.000 0.435 61 A N 0.099 122.915 122.820 -0.008 0.000 1.930 61 A HA -0.235 4.087 4.320 0.004 0.000 0.217 61 A C 2.156 179.734 177.584 -0.009 0.000 1.175 61 A CA 1.872 53.905 52.037 -0.007 0.000 0.627 61 A CB -0.785 18.212 19.000 -0.005 0.000 0.815 61 A HN 0.535 nan 8.150 nan 0.000 0.443 62 N N -0.551 118.142 118.700 -0.012 0.000 2.084 62 N HA -0.205 4.537 4.740 0.004 0.000 0.190 62 N C 1.833 177.332 175.510 -0.019 0.000 1.030 62 N CA 1.516 54.556 53.050 -0.015 0.000 0.849 62 N CB -0.192 38.285 38.487 -0.017 0.000 1.012 62 N HN 0.641 nan 8.380 nan 0.000 0.423 63 E N 0.064 120.252 120.200 -0.020 0.000 2.118 63 E HA -0.186 4.167 4.350 0.004 0.000 0.195 63 E C 2.023 178.611 176.600 -0.020 0.000 0.992 63 E CA 0.639 57.024 56.400 -0.025 0.000 0.804 63 E CB 0.040 29.726 29.700 -0.022 0.000 0.741 63 E HN 0.245 nan 8.360 nan 0.000 0.458 64 L N 1.465 122.681 121.223 -0.012 0.000 2.056 64 L HA -0.151 4.191 4.340 0.004 0.000 0.207 64 L C 1.935 178.803 176.870 -0.004 0.000 1.078 64 L CA 1.673 56.509 54.840 -0.006 0.000 0.749 64 L CB -0.668 41.389 42.059 -0.003 0.000 0.901 64 L HN 0.172 nan 8.230 nan 0.000 0.433 65 N N -0.409 118.287 118.700 -0.006 0.000 2.188 65 N HA -0.186 4.556 4.740 0.004 0.000 0.184 65 N C 1.979 177.486 175.510 -0.006 0.000 1.018 65 N CA 1.370 54.418 53.050 -0.004 0.000 0.858 65 N CB 0.020 38.504 38.487 -0.005 0.000 0.989 65 N HN 0.397 nan 8.380 nan 0.000 0.426 66 I N 1.226 121.785 120.570 -0.018 0.000 2.179 66 I HA -0.277 3.895 4.170 0.004 0.000 0.242 66 I C 2.250 178.352 176.117 -0.024 0.000 1.088 66 I CA 0.863 62.145 61.300 -0.031 0.000 1.357 66 I CB -0.182 37.785 38.000 -0.054 0.000 1.051 66 I HN 0.164 nan 8.210 nan 0.000 0.409 67 L N 0.106 121.318 121.223 -0.017 0.000 2.046 67 L HA -0.238 4.104 4.340 0.004 0.000 0.208 67 L C 2.183 179.068 176.870 0.025 0.000 1.077 67 L CA 1.215 56.055 54.840 0.000 0.000 0.747 67 L CB -0.762 41.298 42.059 0.002 0.000 0.896 67 L HN 0.284 nan 8.230 nan 0.000 0.432 68 D N 0.047 120.460 120.400 0.021 0.000 2.123 68 D HA -0.171 4.471 4.640 0.004 0.000 0.196 68 D C 1.954 178.282 176.300 0.045 0.000 0.992 68 D CA 1.112 55.130 54.000 0.031 0.000 0.833 68 D CB -0.274 40.538 40.800 0.021 0.000 0.954 68 D HN 0.286 nan 8.370 nan 0.000 0.455 69 N N 0.415 119.138 118.700 0.039 0.000 2.216 69 N HA -0.096 4.646 4.740 0.004 0.000 0.183 69 N C 1.912 177.485 175.510 0.105 0.000 1.017 69 N CA 0.178 53.263 53.050 0.058 0.000 0.861 69 N CB -0.328 38.179 38.487 0.032 0.000 0.986 69 N HN 0.151 nan 8.380 nan 0.000 0.428 70 L N 2.084 123.359 121.223 0.086 0.000 2.083 70 L HA -0.122 4.220 4.340 0.004 0.000 0.209 70 L C 2.271 179.277 176.870 0.227 0.000 1.083 70 L CA 1.699 56.628 54.840 0.150 0.000 0.752 70 L CB -0.515 41.579 42.059 0.059 0.000 0.899 70 L HN 0.064 nan 8.230 nan 0.000 0.433 71 K N -1.309 119.177 120.400 0.144 0.000 2.020 71 K HA -0.210 4.113 4.320 0.004 0.000 0.212 71 K C 1.899 178.571 176.600 0.120 0.000 1.050 71 K CA 2.230 58.590 56.287 0.122 0.000 0.929 71 K CB -0.389 32.157 32.500 0.076 0.000 0.714 71 K HN 0.369 nan 8.250 nan 0.000 0.443 72 T N 0.850 115.471 114.554 0.112 0.000 2.720 72 T HA -0.183 4.170 4.350 0.004 0.000 0.268 72 T C 1.409 176.176 174.700 0.111 0.000 1.037 72 T CA 1.608 63.763 62.100 0.091 0.000 1.144 72 T CB -0.442 68.475 68.868 0.081 0.000 0.864 72 T HN 0.360 nan 8.240 nan 0.000 0.444 73 F N 1.628 121.600 119.950 0.036 0.000 2.095 73 F HA -0.061 4.469 4.527 0.004 0.000 0.298 73 F C 1.944 177.768 175.800 0.039 0.000 1.104 73 F CA 1.221 59.240 58.000 0.032 0.000 1.232 73 F CB -0.452 38.584 39.000 0.060 0.000 0.987 73 F HN 0.051 nan 8.300 nan 0.000 0.475 74 L N 0.214 121.505 121.223 0.113 0.000 2.131 74 L HA -0.243 4.099 4.340 0.004 0.000 0.210 74 L C 2.101 178.923 176.870 -0.081 0.000 1.092 74 L CA 1.106 55.950 54.840 0.005 0.000 0.759 74 L CB -0.861 41.293 42.059 0.158 0.000 0.903 74 L HN 0.186 nan 8.230 nan 0.000 0.435 75 N N 0.105 118.782 118.700 -0.039 0.000 2.289 75 N HA -0.181 4.561 4.740 0.004 0.000 0.184 75 N C 1.703 177.166 175.510 -0.077 0.000 1.016 75 N CA 0.950 53.978 53.050 -0.038 0.000 0.872 75 N CB -0.258 38.224 38.487 -0.008 0.000 0.973 75 N HN 0.164 nan 8.380 nan 0.000 0.433 76 L N 1.097 122.231 121.223 -0.150 0.000 2.093 76 L HA 0.062 4.404 4.340 0.004 0.000 0.208 76 L C 1.817 178.584 176.870 -0.172 0.000 1.085 76 L CA 1.122 55.858 54.840 -0.173 0.000 0.755 76 L CB -0.468 41.447 42.059 -0.240 0.000 0.904 76 L HN 0.096 nan 8.230 nan 0.000 0.435 77 I N -0.534 119.900 120.570 -0.226 0.000 2.286 77 I HA -0.314 3.858 4.170 0.004 0.000 0.248 77 I C 2.500 178.624 176.117 0.013 0.000 1.115 77 I CA 1.473 62.713 61.300 -0.100 0.000 1.392 77 I CB -0.445 37.509 38.000 -0.077 0.000 1.065 77 I HN 0.299 nan 8.210 nan 0.000 0.418 78 K N 1.421 121.815 120.400 -0.009 0.000 2.057 78 K HA -0.261 4.061 4.320 0.004 0.000 0.207 78 K C 2.114 178.726 176.600 0.020 0.000 1.049 78 K CA 1.730 58.029 56.287 0.021 0.000 0.931 78 K CB -0.111 32.391 32.500 0.003 0.000 0.714 78 K HN 0.288 nan 8.250 nan 0.000 0.440 79 E N 0.190 120.386 120.200 -0.006 0.000 2.058 79 E HA -0.192 4.160 4.350 0.004 0.000 0.194 79 E C 1.826 178.433 176.600 0.011 0.000 0.997 79 E CA 1.644 58.044 56.400 -0.001 0.000 0.801 79 E CB 0.043 29.732 29.700 -0.019 0.000 0.746 79 E HN 0.189 nan 8.360 nan 0.000 0.450 80 V N 1.267 121.183 119.914 0.004 0.000 2.255 80 V HA -0.268 3.854 4.120 0.004 0.000 0.247 80 V C 2.514 178.629 176.094 0.036 0.000 1.051 80 V CA 2.156 64.465 62.300 0.015 0.000 1.018 80 V CB -0.630 31.190 31.823 -0.004 0.000 0.641 80 V HN 0.199 nan 8.190 nan 0.000 0.445 81 K N 0.477 120.908 120.400 0.052 0.000 2.063 81 K HA -0.169 4.153 4.320 0.004 0.000 0.208 81 K C 2.136 178.775 176.600 0.065 0.000 1.048 81 K CA 2.308 58.638 56.287 0.072 0.000 0.928 81 K CB -1.017 31.562 32.500 0.133 0.000 0.713 81 K HN 0.541 nan 8.250 nan 0.000 0.442 82 T N 1.129 115.716 114.554 0.055 0.000 2.708 82 T HA -0.076 4.277 4.350 0.004 0.000 0.266 82 T C 1.506 176.238 174.700 0.052 0.000 1.037 82 T CA 1.442 63.572 62.100 0.049 0.000 1.146 82 T CB -0.356 68.535 68.868 0.037 0.000 0.865 82 T HN 0.249 nan 8.240 nan 0.000 0.435 83 N N 1.224 119.953 118.700 0.049 0.000 2.149 83 N HA -0.046 4.696 4.740 0.004 0.000 0.188 83 N C 1.719 177.271 175.510 0.071 0.000 1.019 83 N CA 0.636 53.718 53.050 0.053 0.000 0.857 83 N CB -0.564 37.950 38.487 0.046 0.000 0.997 83 N HN 0.192 nan 8.380 nan 0.000 0.426 84 L N 1.674 122.942 121.223 0.075 0.000 2.027 84 L HA -0.046 4.297 4.340 0.004 0.000 0.206 84 L C 1.564 178.495 176.870 0.101 0.000 1.074 84 L CA 1.635 56.531 54.840 0.094 0.000 0.745 84 L CB -1.071 41.038 42.059 0.083 0.000 0.898 84 L HN 0.041 nan 8.230 nan 0.000 0.433 85 N N 0.366 119.116 118.700 0.085 0.000 2.069 85 N HA -0.178 4.564 4.740 0.004 0.000 0.191 85 N C 1.726 177.287 175.510 0.085 0.000 1.031 85 N CA 2.124 55.222 53.050 0.081 0.000 0.852 85 N CB -0.455 38.072 38.487 0.066 0.000 1.018 85 N HN 0.695 nan 8.380 nan 0.000 0.423 86 I N -1.999 118.619 120.570 0.079 0.000 3.684 86 I HA 0.203 4.375 4.170 0.004 0.000 0.304 86 I C -0.166 176.011 176.117 0.101 0.000 1.278 86 I CA 0.132 61.480 61.300 0.079 0.000 1.272 86 I CB -0.203 37.834 38.000 0.062 0.000 1.029 86 I HN -0.060 nan 8.210 nan 0.000 0.458 87 L N 0.836 122.131 121.223 0.120 0.000 3.865 87 L HA -0.179 4.163 4.340 0.004 0.000 0.408 87 L C -0.251 176.694 176.870 0.124 0.000 1.209 87 L CA 0.309 55.239 54.840 0.150 0.000 0.940 87 L CB -1.668 40.509 42.059 0.196 0.000 1.971 87 L HN 0.450 nan 8.230 nan 0.000 0.899 88 E N 1.057 121.307 120.200 0.083 0.000 1.972 88 E HA 0.157 4.510 4.350 0.004 0.000 0.292 88 E C 1.224 177.827 176.600 0.006 0.000 1.193 88 E CA -0.128 56.294 56.400 0.038 0.000 1.228 88 E CB 0.340 30.058 29.700 0.030 0.000 1.167 88 E HN 0.571 nan 8.360 nan 0.000 0.479 89 L N 0.236 121.466 121.223 0.011 0.000 2.109 89 L HA -0.142 4.201 4.340 0.004 0.000 0.207 89 L C 2.430 179.181 176.870 -0.199 0.000 1.086 89 L CA 0.998 55.853 54.840 0.026 0.000 0.760 89 L CB -0.165 42.036 42.059 0.237 0.000 0.910 89 L HN 0.363 nan 8.230 nan 0.000 0.437 90 E N 0.563 120.374 120.200 -0.647 0.000 2.047 90 E HA -0.213 4.139 4.350 0.004 0.000 0.191 90 E C 1.894 178.332 176.600 -0.270 0.000 0.987 90 E CA 1.203 57.093 56.400 -0.851 0.000 0.799 90 E CB 0.159 29.189 29.700 -1.117 0.000 0.752 90 E HN 0.424 nan 8.360 nan 0.000 0.449 91 N N 0.565 119.209 118.700 -0.093 0.000 2.166 91 N HA -0.168 4.575 4.740 0.004 0.000 0.186 91 N C 1.887 177.445 175.510 0.080 0.000 1.019 91 N CA 1.060 54.155 53.050 0.076 0.000 0.856 91 N CB -0.980 37.534 38.487 0.045 0.000 0.993 91 N HN 0.258 nan 8.380 nan 0.000 0.426 92 C N 0.436 119.763 119.300 0.045 0.000 2.398 92 C HA -0.198 4.264 4.460 0.004 0.000 0.276 92 C C 2.552 177.610 174.990 0.114 0.000 1.222 92 C CA 0.749 59.813 59.018 0.077 0.000 1.746 92 C CB -1.425 26.371 27.740 0.093 0.000 2.039 92 C HN 0.540 nan 8.230 nan 0.000 0.470 93 Y N -0.102 120.174 120.300 -0.039 0.000 2.128 93 Y HA -0.237 4.315 4.550 0.004 0.000 0.284 93 Y C 2.194 178.077 175.900 -0.028 0.000 1.154 93 Y CA 2.499 60.582 58.100 -0.028 0.000 1.149 93 Y CB -0.755 37.514 38.460 -0.319 0.000 0.976 93 Y HN 0.487 nan 8.280 nan 0.000 0.505 94 Y N -0.445 119.958 120.300 0.171 0.000 2.242 94 Y HA -0.175 4.377 4.550 0.004 0.000 0.291 94 Y C 2.800 178.635 175.900 -0.109 0.000 1.137 94 Y CA 1.319 59.417 58.100 -0.004 0.000 1.181 94 Y CB -1.004 37.473 38.460 0.029 0.000 0.989 94 Y HN 0.087 nan 8.280 nan 0.000 0.527 95 S N 0.219 115.967 115.700 0.080 0.000 2.353 95 S HA -0.192 4.281 4.470 0.004 0.000 0.222 95 S C 2.185 176.745 174.600 -0.065 0.000 1.035 95 S CA 1.303 59.503 58.200 -0.001 0.000 1.025 95 S CB -0.749 62.458 63.200 0.013 0.000 0.902 95 S HN 0.356 nan 8.310 nan 0.000 0.440 96 L N 1.289 122.485 121.223 -0.044 0.000 2.042 96 L HA -0.230 4.112 4.340 0.004 0.000 0.210 96 L C 2.883 179.605 176.870 -0.246 0.000 1.076 96 L CA 1.539 56.352 54.840 -0.046 0.000 0.749 96 L CB -0.470 41.621 42.059 0.053 0.000 0.893 96 L HN 0.431 nan 8.230 nan 0.000 0.432 97 Q N -0.858 118.576 119.800 -0.610 0.000 2.061 97 Q HA -0.270 4.072 4.340 0.004 0.000 0.204 97 Q C 2.380 177.992 176.000 -0.646 0.000 0.984 97 Q CA 2.253 57.274 55.803 -1.304 0.000 0.846 97 Q CB -0.088 27.922 28.738 -1.212 0.000 0.902 97 Q HN 0.391 nan 8.270 nan 0.000 0.421 98 S N -0.131 115.360 115.700 -0.348 0.000 2.368 98 S HA -0.150 4.322 4.470 0.004 0.000 0.225 98 S C 1.866 176.373 174.600 -0.155 0.000 1.030 98 S CA 1.078 59.154 58.200 -0.205 0.000 0.999 98 S CB -0.323 62.801 63.200 -0.127 0.000 0.844 98 S HN 0.442 nan 8.310 nan 0.000 0.459 99 L N 2.070 123.200 121.223 -0.156 0.000 2.046 99 L HA 0.030 4.373 4.340 0.004 0.000 0.208 99 L C 2.432 179.270 176.870 -0.054 0.000 1.077 99 L CA 1.752 56.517 54.840 -0.125 0.000 0.747 99 L CB -0.651 41.318 42.059 -0.151 0.000 0.896 99 L HN 0.159 nan 8.230 nan 0.000 0.432 100 R N -0.076 120.380 120.500 -0.073 0.000 2.115 100 R HA -0.132 4.210 4.340 0.004 0.000 0.230 100 R C 2.278 178.567 176.300 -0.019 0.000 1.111 100 R CA 1.210 57.309 56.100 -0.003 0.000 0.976 100 R CB -0.553 29.792 30.300 0.075 0.000 0.870 100 R HN 0.466 nan 8.270 nan 0.000 0.445 101 K N 1.128 121.475 120.400 -0.088 0.000 2.057 101 K HA -0.120 4.202 4.320 0.004 0.000 0.207 101 K C 1.837 178.441 176.600 0.008 0.000 1.049 101 K CA 1.390 57.644 56.287 -0.055 0.000 0.931 101 K CB 0.125 32.564 32.500 -0.101 0.000 0.714 101 K HN 0.015 nan 8.250 nan 0.000 0.440 102 K N 0.033 120.455 120.400 0.037 0.000 2.097 102 K HA -0.054 4.268 4.320 0.004 0.000 0.205 102 K C 2.081 178.752 176.600 0.117 0.000 1.050 102 K CA 1.465 57.824 56.287 0.120 0.000 0.938 102 K CB -0.043 32.598 32.500 0.235 0.000 0.718 102 K HN 0.153 nan 8.250 nan 0.000 0.442 103 M N 0.113 119.771 119.600 0.095 0.000 2.267 103 M HA -0.178 4.304 4.480 0.004 0.000 0.263 103 M C 2.253 178.647 176.300 0.156 0.000 1.063 103 M CA 1.411 56.718 55.300 0.012 0.000 1.090 103 M CB -0.084 32.519 32.600 0.004 0.000 1.392 103 M HN 0.084 nan 8.290 nan 0.000 0.422 104 R N 0.191 120.751 120.500 0.100 0.000 2.100 104 R HA -0.036 4.306 4.340 0.004 0.000 0.220 104 R C 0.839 177.184 176.300 0.075 0.000 1.091 104 R CA 1.487 57.639 56.100 0.088 0.000 0.986 104 R CB 0.148 30.481 30.300 0.056 0.000 0.888 104 R HN 0.432 nan 8.270 nan 0.000 0.444 105 N N -0.661 118.076 118.700 0.063 0.000 2.193 105 N HA 0.013 4.755 4.740 0.004 0.000 0.210 105 N C -0.616 174.914 175.510 0.035 0.000 1.215 105 N CA -0.303 52.771 53.050 0.040 0.000 0.901 105 N CB 0.517 39.019 38.487 0.025 0.000 1.060 105 N HN 0.046 nan 8.380 nan 0.000 0.508 106 N N 1.780 120.509 118.700 0.047 0.000 2.416 106 N HA 0.052 4.794 4.740 0.004 0.000 0.265 106 N C 0.920 176.425 175.510 -0.009 0.000 1.195 106 N CA 0.032 53.097 53.050 0.024 0.000 0.943 106 N CB 0.983 39.482 38.487 0.020 0.000 1.115 106 N HN 0.188 nan 8.380 nan 0.000 0.481 107 A N 4.661 127.470 122.820 -0.018 0.000 1.917 107 A HA -0.191 4.131 4.320 0.004 0.000 0.219 107 A C 2.144 179.681 177.584 -0.079 0.000 1.182 107 A CA 2.071 54.083 52.037 -0.042 0.000 0.633 107 A CB -0.748 18.234 19.000 -0.029 0.000 0.819 107 A HN 0.789 nan 8.150 nan 0.000 0.448 108 A N -1.697 121.078 122.820 -0.076 0.000 1.902 108 A HA -0.096 4.226 4.320 0.004 0.000 0.217 108 A C 2.160 179.621 177.584 -0.205 0.000 1.181 108 A CA 1.707 53.676 52.037 -0.114 0.000 0.623 108 A CB -0.834 18.128 19.000 -0.063 0.000 0.818 108 A HN 0.719 nan 8.150 nan 0.000 0.443 109 Y N 0.617 120.675 120.300 -0.402 0.000 2.128 109 Y HA -0.133 4.420 4.550 0.004 0.000 0.284 109 Y C 1.848 177.546 175.900 -0.336 0.000 1.154 109 Y CA 1.773 59.541 58.100 -0.553 0.000 1.149 109 Y CB -0.327 37.594 38.460 -0.898 0.000 0.976 109 Y HN 0.206 nan 8.280 nan 0.000 0.505 110 L N 0.114 121.149 121.223 -0.313 0.000 2.551 110 L HA -0.121 4.221 4.340 0.004 0.000 0.228 110 L C 2.000 178.716 176.870 -0.257 0.000 1.153 110 L CA 0.753 55.424 54.840 -0.282 0.000 0.851 110 L CB -0.374 41.617 42.059 -0.112 0.000 0.959 110 L HN 0.077 nan 8.230 nan 0.000 0.451 111 K N -0.347 119.893 120.400 -0.267 0.000 2.400 111 K HA 0.076 4.399 4.320 0.004 0.000 0.194 111 K C 0.644 177.070 176.600 -0.291 0.000 1.033 111 K CA 0.184 56.338 56.287 -0.223 0.000 1.021 111 K CB 0.257 32.650 32.500 -0.178 0.000 0.808 111 K HN 0.259 nan 8.250 nan 0.000 0.505 112 Q N 0.871 120.397 119.800 -0.456 0.000 2.382 112 Q HA 0.068 4.411 4.340 0.004 0.000 0.229 112 Q C 0.455 176.269 176.000 -0.309 0.000 1.006 112 Q CA -0.045 55.425 55.803 -0.554 0.000 0.916 112 Q CB 0.893 28.959 28.738 -1.121 0.000 1.235 112 Q HN 0.141 nan 8.270 nan 0.000 0.512 113 S N -0.183 115.418 115.700 -0.165 0.000 2.600 113 S HA 0.113 4.585 4.470 0.004 0.000 0.265 113 S C 0.910 175.551 174.600 0.069 0.000 1.325 113 S CA -0.589 57.611 58.200 0.001 0.000 1.002 113 S CB 0.255 63.493 63.200 0.064 0.000 0.921 113 S HN 0.591 nan 8.310 nan 0.000 0.554 114 F N 1.969 121.914 119.950 -0.008 0.000 2.091 114 F HA -0.197 4.332 4.527 0.004 0.000 0.299 114 F C 2.421 178.253 175.800 0.054 0.000 1.103 114 F CA 2.302 60.309 58.000 0.012 0.000 1.228 114 F CB -0.543 38.460 39.000 0.005 0.000 0.984 114 F HN 0.825 nan 8.300 nan 0.000 0.477 115 N N 0.004 118.767 118.700 0.104 0.000 2.069 115 N HA -0.283 4.459 4.740 0.004 0.000 0.191 115 N C 2.191 177.693 175.510 -0.013 0.000 1.031 115 N CA 1.769 54.832 53.050 0.022 0.000 0.852 115 N CB -0.607 37.951 38.487 0.119 0.000 1.018 115 N HN 0.456 nan 8.380 nan 0.000 0.423 116 F N 1.891 121.792 119.950 -0.081 0.000 2.046 116 F HA -0.214 4.315 4.527 0.004 0.000 0.297 116 F C 2.688 178.454 175.800 -0.057 0.000 1.123 116 F CA 1.664 59.630 58.000 -0.055 0.000 1.199 116 F CB -0.334 38.633 39.000 -0.054 0.000 0.972 116 F HN 0.121 nan 8.300 nan 0.000 0.474 117 Q N -0.307 119.628 119.800 0.226 0.000 2.135 117 Q HA -0.312 4.031 4.340 0.004 0.000 0.204 117 Q C 2.155 178.142 176.000 -0.022 0.000 0.981 117 Q CA 1.844 57.728 55.803 0.136 0.000 0.856 117 Q CB -0.387 28.314 28.738 -0.062 0.000 0.902 117 Q HN 0.537 nan 8.270 nan 0.000 0.425 118 Q N 0.678 120.324 119.800 -0.257 0.000 2.077 118 Q HA -0.210 4.132 4.340 0.004 0.000 0.206 118 Q C 2.144 178.067 176.000 -0.128 0.000 0.989 118 Q CA 2.347 57.977 55.803 -0.290 0.000 0.853 118 Q CB -0.164 28.296 28.738 -0.463 0.000 0.907 118 Q HN 0.437 nan 8.270 nan 0.000 0.418 119 S N -0.472 115.150 115.700 -0.130 0.000 2.368 119 S HA -0.118 4.354 4.470 0.004 0.000 0.224 119 S C 1.913 176.474 174.600 -0.065 0.000 1.029 119 S CA 1.052 59.186 58.200 -0.110 0.000 0.988 119 S CB -0.507 62.587 63.200 -0.177 0.000 0.838 119 S HN 0.376 nan 8.310 nan 0.000 0.462 120 I N 2.510 123.036 120.570 -0.073 0.000 2.127 120 I HA -0.135 4.037 4.170 0.004 0.000 0.241 120 I C 2.808 178.998 176.117 0.122 0.000 1.075 120 I CA 1.337 62.676 61.300 0.064 0.000 1.334 120 I CB -1.928 36.216 38.000 0.240 0.000 1.040 120 I HN 0.330 nan 8.210 nan 0.000 0.405 121 S N 0.405 116.164 115.700 0.098 0.000 2.359 121 S HA -0.192 4.280 4.470 0.004 0.000 0.224 121 S C 2.058 176.671 174.600 0.022 0.000 1.035 121 S CA 2.100 60.334 58.200 0.057 0.000 1.018 121 S CB -0.393 62.826 63.200 0.031 0.000 0.876 121 S HN 0.505 nan 8.310 nan 0.000 0.448 122 T N 0.606 115.174 114.554 0.022 0.000 2.665 122 T HA -0.174 4.178 4.350 0.004 0.000 0.268 122 T C 1.558 176.291 174.700 0.055 0.000 1.035 122 T CA 1.769 63.883 62.100 0.023 0.000 1.151 122 T CB -0.476 68.405 68.868 0.022 0.000 0.862 122 T HN 0.532 nan 8.240 nan 0.000 0.438 123 Y N 1.521 121.801 120.300 -0.033 0.000 2.200 123 Y HA -0.098 4.454 4.550 0.004 0.000 0.290 123 Y C 2.282 178.177 175.900 -0.007 0.000 1.137 123 Y CA 0.654 58.740 58.100 -0.023 0.000 1.163 123 Y CB -0.521 37.918 38.460 -0.036 0.000 0.988 123 Y HN -0.017 nan 8.280 nan 0.000 0.518 124 V N 0.486 120.390 119.914 -0.017 0.000 2.407 124 V HA -0.276 3.846 4.120 0.004 0.000 0.248 124 V C 2.027 178.075 176.094 -0.077 0.000 1.055 124 V CA 2.045 64.305 62.300 -0.067 0.000 1.049 124 V CB -0.713 31.127 31.823 0.027 0.000 0.662 124 V HN 0.353 nan 8.190 nan 0.000 0.455 125 D N 0.715 121.043 120.400 -0.120 0.000 2.116 125 D HA -0.197 4.445 4.640 0.004 0.000 0.193 125 D C 2.440 178.679 176.300 -0.101 0.000 0.998 125 D CA 2.316 56.212 54.000 -0.174 0.000 0.836 125 D CB -0.567 40.154 40.800 -0.131 0.000 0.951 125 D HN 0.630 nan 8.370 nan 0.000 0.449 126 T N -1.071 113.420 114.554 -0.106 0.000 2.833 126 T HA -0.106 4.246 4.350 0.004 0.000 0.269 126 T C 2.287 176.929 174.700 -0.097 0.000 1.054 126 T CA 0.730 62.774 62.100 -0.093 0.000 1.135 126 T CB -0.534 68.272 68.868 -0.103 0.000 0.869 126 T HN 0.146 nan 8.240 nan 0.000 0.466 127 L N -0.203 120.924 121.223 -0.160 0.000 2.093 127 L HA -0.028 4.314 4.340 0.004 0.000 0.208 127 L C 3.073 179.966 176.870 0.039 0.000 1.085 127 L CA 1.484 56.262 54.840 -0.103 0.000 0.755 127 L CB -0.753 41.205 42.059 -0.168 0.000 0.904 127 L HN 0.411 nan 8.230 nan 0.000 0.435 128 H N -0.524 118.473 119.070 -0.121 0.000 2.319 128 H HA -0.218 4.340 4.556 0.004 0.000 0.299 128 H C 2.226 177.608 175.328 0.090 0.000 1.092 128 H CA 1.815 57.779 56.048 -0.139 0.000 1.302 128 H CB 0.115 29.590 29.762 -0.477 0.000 1.373 128 H HN 0.180 nan 8.280 nan 0.000 0.497 129 L N 1.296 122.609 121.223 0.150 0.000 2.056 129 L HA -0.129 4.214 4.340 0.004 0.000 0.207 129 L C 2.400 179.335 176.870 0.107 0.000 1.078 129 L CA 1.655 56.564 54.840 0.115 0.000 0.749 129 L CB -0.481 41.610 42.059 0.053 0.000 0.901 129 L HN 0.201 nan 8.230 nan 0.000 0.433 130 E N -0.901 119.349 120.200 0.083 0.000 2.106 130 E HA -0.241 4.111 4.350 0.004 0.000 0.192 130 E C 2.159 178.829 176.600 0.117 0.000 0.984 130 E CA 1.173 57.624 56.400 0.085 0.000 0.806 130 E CB -0.128 29.603 29.700 0.052 0.000 0.750 130 E HN 0.432 nan 8.360 nan 0.000 0.458 131 L N 0.834 122.142 121.223 0.142 0.000 1.994 131 L HA -0.163 4.179 4.340 0.004 0.000 0.208 131 L C 2.526 179.463 176.870 0.112 0.000 1.071 131 L CA 2.048 56.987 54.840 0.164 0.000 0.745 131 L CB -0.892 41.315 42.059 0.247 0.000 0.892 131 L HN 0.202 nan 8.230 nan 0.000 0.431 132 V N -3.721 116.253 119.914 0.099 0.000 2.515 132 V HA -0.130 3.992 4.120 0.004 0.000 0.250 132 V C 2.314 178.439 176.094 0.051 0.000 1.058 132 V CA 1.766 64.041 62.300 -0.041 0.000 1.064 132 V CB -1.198 30.568 31.823 -0.095 0.000 0.675 132 V HN 0.446 nan 8.190 nan 0.000 0.461 133 S N 0.801 116.560 115.700 0.099 0.000 2.382 133 S HA -0.164 4.308 4.470 0.004 0.000 0.228 133 S C 1.997 176.713 174.600 0.193 0.000 1.027 133 S CA 2.022 60.306 58.200 0.140 0.000 0.991 133 S CB -0.632 62.637 63.200 0.116 0.000 0.823 133 S HN 0.785 nan 8.310 nan 0.000 0.469 134 T N 3.032 117.683 114.554 0.160 0.000 2.777 134 T HA 0.042 4.394 4.350 0.004 0.000 0.266 134 T C 1.767 176.530 174.700 0.105 0.000 1.040 134 T CA 0.970 63.171 62.100 0.169 0.000 1.141 134 T CB -0.462 68.513 68.868 0.177 0.000 0.868 134 T HN 0.268 nan 8.240 nan 0.000 0.444 135 L N -0.274 121.017 121.223 0.113 0.000 2.042 135 L HA -0.126 4.216 4.340 0.004 0.000 0.210 135 L C 2.370 179.305 176.870 0.109 0.000 1.076 135 L CA 1.689 56.619 54.840 0.150 0.000 0.749 135 L CB -0.719 41.349 42.059 0.015 0.000 0.893 135 L HN 0.273 nan 8.230 nan 0.000 0.432 136 Y N 1.063 121.376 120.300 0.020 0.000 2.145 136 Y HA -0.277 4.275 4.550 0.003 0.000 0.286 136 Y C 2.613 178.513 175.900 0.000 0.000 1.145 136 Y CA 1.659 59.786 58.100 0.045 0.000 1.148 136 Y CB -0.039 38.481 38.460 0.101 0.000 0.981 136 Y HN -0.004 nan 8.280 nan 0.000 0.507 137 K N 0.168 120.593 120.400 0.042 0.000 2.026 137 K HA -0.185 4.137 4.320 0.004 0.000 0.208 137 K C 2.022 178.425 176.600 -0.329 0.000 1.048 137 K CA 2.067 58.356 56.287 0.004 0.000 0.929 137 K CB -0.357 32.320 32.500 0.295 0.000 0.713 137 K HN 0.382 nan 8.250 nan 0.000 0.439 138 I N 1.237 121.375 120.570 -0.720 0.000 2.208 138 I HA -0.318 3.854 4.170 0.004 0.000 0.245 138 I C 2.268 177.884 176.117 -0.834 0.000 1.097 138 I CA 1.297 61.754 61.300 -1.404 0.000 1.363 138 I CB -0.269 36.939 38.000 -1.320 0.000 1.051 138 I HN 0.131 nan 8.210 nan 0.000 0.413 139 L N -0.203 120.715 121.223 -0.508 0.000 2.056 139 L HA -0.194 4.148 4.340 0.004 0.000 0.207 139 L C 2.552 179.189 176.870 -0.388 0.000 1.078 139 L CA 1.637 56.216 54.840 -0.435 0.000 0.749 139 L CB -0.701 40.824 42.059 -0.890 0.000 0.901 139 L HN 0.251 nan 8.230 nan 0.000 0.433 140 T N -1.268 113.021 114.554 -0.441 0.000 2.942 140 T HA -0.058 4.294 4.350 0.004 0.000 0.265 140 T C 1.274 175.964 174.700 -0.017 0.000 1.062 140 T CA 1.268 63.263 62.100 -0.175 0.000 1.139 140 T CB -0.165 68.458 68.868 -0.409 0.000 0.883 140 T HN 0.385 nan 8.240 nan 0.000 0.468 141 N N -0.222 118.459 118.700 -0.032 0.000 2.184 141 N HA 0.302 5.044 4.740 0.004 0.000 0.206 141 N C 1.318 176.914 175.510 0.144 0.000 1.151 141 N CA -0.008 53.111 53.050 0.116 0.000 0.878 141 N CB 0.910 39.556 38.487 0.265 0.000 1.014 141 N HN 0.321 nan 8.380 nan 0.000 0.512 142 G N 0.074 108.826 108.800 -0.080 0.000 2.451 142 G HA2 0.064 4.026 3.960 0.004 0.000 0.188 142 G HA3 0.064 4.026 3.960 0.004 0.000 0.188 142 G C 0.529 175.202 174.900 -0.378 0.000 1.512 142 G CA -0.079 44.875 45.100 -0.243 0.000 0.679 142 G HN 0.007 nan 8.290 nan 0.000 0.640 143 F N 0.461 120.190 119.950 -0.369 0.000 2.134 143 F HA 0.223 4.751 4.527 0.003 0.000 0.299 143 F C 0.817 176.234 175.800 -0.638 0.000 1.097 143 F CA 0.227 57.867 58.000 -0.601 0.000 1.264 143 F CB -0.256 38.381 39.000 -0.605 0.000 1.001 143 F HN 0.050 nan 8.300 nan 0.000 0.479 144 W N 0.306 121.643 121.300 0.061 0.000 2.551 144 W HA 0.498 5.161 4.660 0.005 0.000 0.330 144 W C -0.026 176.541 176.519 0.081 0.000 1.063 144 W CA -0.965 56.464 57.345 0.141 0.000 1.222 144 W CB 0.971 30.585 29.460 0.256 0.000 1.349 144 W HN -0.459 nan 8.180 nan 0.000 0.536 145 K N 4.138 124.752 120.400 0.356 0.000 2.572 145 K HA 0.479 4.801 4.320 0.004 0.000 0.244 145 K C -1.260 175.490 176.600 0.250 0.000 0.965 145 K CA -0.335 56.094 56.287 0.236 0.000 0.943 145 K CB 0.419 33.002 32.500 0.139 0.000 1.154 145 K HN 0.516 nan 8.250 nan 0.000 0.447 146 I N 3.831 124.531 120.570 0.217 0.000 2.354 146 I HA 0.263 4.435 4.170 0.004 0.000 0.292 146 I C 0.583 176.754 176.117 0.090 0.000 0.989 146 I CA -0.500 60.889 61.300 0.148 0.000 1.188 146 I CB 1.886 39.943 38.000 0.095 0.000 1.342 146 I HN 0.656 nan 8.210 nan 0.000 0.457 147 T N 0.105 114.701 114.554 0.070 0.000 2.718 147 T HA 0.287 4.639 4.350 0.004 0.000 0.267 147 T C 0.846 175.552 174.700 0.011 0.000 0.957 147 T CA -0.593 61.533 62.100 0.044 0.000 1.025 147 T CB 1.504 70.403 68.868 0.052 0.000 1.355 147 T HN 0.635 nan 8.240 nan 0.000 0.572 148 E N 0.886 121.089 120.200 0.004 0.000 2.118 148 E HA -0.184 4.168 4.350 0.004 0.000 0.195 148 E C 1.171 177.750 176.600 -0.035 0.000 0.992 148 E CA 1.660 58.047 56.400 -0.022 0.000 0.804 148 E CB -0.071 29.623 29.700 -0.009 0.000 0.741 148 E HN 0.693 nan 8.360 nan 0.000 0.458 149 N N -0.504 118.211 118.700 0.024 0.000 2.194 149 N HA -0.007 4.735 4.740 0.004 0.000 0.231 149 N C -0.844 174.805 175.510 0.231 0.000 1.247 149 N CA 0.205 53.312 53.050 0.095 0.000 0.884 149 N CB 1.107 39.647 38.487 0.089 0.000 1.146 149 N HN 0.029 nan 8.380 nan 0.000 0.516 150 S N -0.135 115.674 115.700 0.182 0.000 2.552 150 S HA 0.642 5.114 4.470 0.004 0.000 0.272 150 S C -1.315 173.385 174.600 0.167 0.000 1.150 150 S CA -0.900 57.425 58.200 0.208 0.000 0.849 150 S CB 1.173 64.443 63.200 0.117 0.000 1.113 150 S HN 0.109 nan 8.310 nan 0.000 0.458 151 I N 1.744 122.406 120.570 0.154 0.000 2.439 151 I HA 0.465 4.637 4.170 0.004 0.000 0.285 151 I C -0.451 175.800 176.117 0.224 0.000 1.021 151 I CA -0.302 61.114 61.300 0.194 0.000 1.091 151 I CB 1.938 40.042 38.000 0.174 0.000 1.242 151 I HN 0.746 nan 8.210 nan 0.000 0.439 152 Q N 6.090 126.088 119.800 0.329 0.000 2.312 152 Q HA 0.534 4.876 4.340 0.004 0.000 0.263 152 Q C -1.896 174.352 176.000 0.413 0.000 0.995 152 Q CA -0.666 55.331 55.803 0.324 0.000 0.853 152 Q CB 2.485 31.330 28.738 0.178 0.000 1.300 152 Q HN 0.576 nan 8.270 nan 0.000 0.448 153 F N 1.965 122.002 119.950 0.145 0.000 2.520 153 F HA 0.576 5.105 4.527 0.003 0.000 0.322 153 F C -1.242 174.426 175.800 -0.220 0.000 1.103 153 F CA -0.253 57.574 58.000 -0.288 0.000 0.926 153 F CB 2.251 40.904 39.000 -0.579 0.000 1.154 153 F HN 0.414 nan 8.300 nan 0.000 0.453 154 T N 7.627 121.464 114.554 -1.196 0.000 2.881 154 T HA 0.297 4.650 4.350 0.004 0.000 0.291 154 T C -2.271 171.777 174.700 -1.087 0.000 0.990 154 T CA -1.071 60.543 62.100 -0.810 0.000 0.976 154 T CB 1.920 70.562 68.868 -0.376 0.000 0.970 154 T HN 0.423 nan 8.240 nan 0.000 0.438 155 P HA 0.068 nan 4.420 nan 0.000 0.241 155 P C 0.398 177.672 177.300 -0.042 0.000 1.191 155 P CA 0.349 63.190 63.100 -0.433 0.000 0.771 155 P CB 0.116 31.771 31.700 -0.076 0.000 0.929 156 T N -3.507 111.036 114.554 -0.017 0.000 2.906 156 T HA 0.637 4.989 4.350 0.004 0.000 0.295 156 T C -1.000 173.633 174.700 -0.112 0.000 1.061 156 T CA -0.919 61.194 62.100 0.022 0.000 1.000 156 T CB 2.114 70.983 68.868 0.003 0.000 1.103 156 T HN -0.170 nan 8.240 nan 0.000 0.486 157 V N 0.753 120.522 119.914 -0.242 0.000 3.049 157 V HA 0.608 4.730 4.120 0.004 0.000 0.309 157 V C -1.577 174.449 176.094 -0.114 0.000 1.148 157 V CA -0.780 61.355 62.300 -0.276 0.000 0.990 157 V CB 2.254 33.700 31.823 -0.628 0.000 1.039 157 V HN 1.033 nan 8.190 nan 0.000 0.430 158 E N 5.108 125.305 120.200 -0.004 0.000 2.101 158 E HA 0.211 4.563 4.350 0.004 0.000 0.260 158 E C -1.030 175.615 176.600 0.076 0.000 0.897 158 E CA -0.145 56.293 56.400 0.063 0.000 0.744 158 E CB 1.489 31.225 29.700 0.061 0.000 1.140 158 E HN 0.707 nan 8.360 nan 0.000 0.419 159 W N 2.551 123.783 121.300 -0.114 0.000 2.417 159 W HA 0.432 5.094 4.660 0.003 0.000 0.317 159 W C 0.494 176.974 176.519 -0.065 0.000 1.121 159 W CA 0.687 57.956 57.345 -0.127 0.000 1.208 159 W CB 1.448 30.807 29.460 -0.168 0.000 1.253 159 W HN 0.705 nan 8.180 nan 0.000 0.533 160 G N 4.036 112.299 108.800 -0.895 0.000 2.642 160 G HA2 -0.336 3.626 3.960 0.004 0.000 0.231 160 G HA3 -0.336 3.626 3.960 0.004 0.000 0.231 160 G C 0.565 175.279 174.900 -0.311 0.000 1.338 160 G CA 0.259 44.985 45.100 -0.623 0.000 0.883 160 G HN 0.644 nan 8.290 nan 0.000 0.570 161 K N 0.007 120.294 120.400 -0.190 0.000 2.217 161 K HA 0.036 4.358 4.320 0.004 0.000 0.202 161 K C 1.178 177.734 176.600 -0.073 0.000 1.051 161 K CA 1.505 57.722 56.287 -0.118 0.000 0.952 161 K CB 0.087 32.541 32.500 -0.077 0.000 0.736 161 K HN 0.420 nan 8.250 nan 0.000 0.453 162 D N 0.527 120.898 120.400 -0.049 0.000 2.369 162 D HA 0.024 4.666 4.640 0.004 0.000 0.211 162 D C -0.293 176.008 176.300 0.000 0.000 1.077 162 D CA 0.161 54.153 54.000 -0.013 0.000 0.842 162 D CB 0.503 41.311 40.800 0.012 0.000 0.947 162 D HN -0.067 nan 8.370 nan 0.000 0.509 163 K N 0.627 121.015 120.400 -0.019 0.000 3.257 163 K HA -0.134 4.188 4.320 0.004 0.000 0.270 163 K C -0.420 176.222 176.600 0.070 0.000 0.984 163 K CA 0.125 56.417 56.287 0.008 0.000 0.739 163 K CB -2.164 30.334 32.500 -0.004 0.000 1.351 163 K HN 0.086 nan 8.250 nan 0.000 0.463 164 V N 1.550 121.525 119.914 0.103 0.000 2.529 164 V HA -0.037 4.085 4.120 0.004 0.000 0.292 164 V C 1.027 177.221 176.094 0.166 0.000 1.028 164 V CA -0.176 62.208 62.300 0.139 0.000 1.074 164 V CB 0.504 32.417 31.823 0.151 0.000 0.958 164 V HN 0.326 nan 8.190 nan 0.000 0.481 165 H N 5.667 124.781 119.070 0.074 0.000 2.929 165 H HA 0.404 4.962 4.556 0.004 0.000 0.317 165 H C -0.362 175.026 175.328 0.099 0.000 1.031 165 H CA 0.203 56.294 56.048 0.070 0.000 1.466 165 H CB 0.195 29.992 29.762 0.059 0.000 1.482 165 H HN 0.545 nan 8.280 nan 0.000 0.561 166 I N 4.881 125.255 120.570 -0.326 0.000 2.533 166 I HA 0.234 4.407 4.170 0.004 0.000 0.290 166 I C -0.438 175.591 176.117 -0.147 0.000 1.056 166 I CA -0.828 60.395 61.300 -0.129 0.000 1.057 166 I CB 2.088 40.075 38.000 -0.022 0.000 1.240 166 I HN 0.535 nan 8.210 nan 0.000 0.423 167 E N 4.261 124.463 120.200 0.004 0.000 2.175 167 E HA 0.123 4.476 4.350 0.004 0.000 0.278 167 E C -0.182 176.460 176.600 0.069 0.000 0.969 167 E CA -0.534 55.902 56.400 0.061 0.000 0.796 167 E CB 2.187 31.936 29.700 0.082 0.000 1.104 167 E HN 0.586 nan 8.360 nan 0.000 0.395 168 Y N 4.370 124.509 120.300 -0.269 0.000 2.097 168 Y HA -0.288 4.264 4.550 0.004 0.000 0.282 168 Y C 1.510 177.272 175.900 -0.229 0.000 1.152 168 Y CA 2.179 59.846 58.100 -0.722 0.000 1.136 168 Y CB 0.149 38.070 38.460 -0.898 0.000 0.975 168 Y HN 0.554 nan 8.280 nan 0.000 0.498 169 D N -0.557 119.817 120.400 -0.044 0.000 2.126 169 D HA -0.210 4.433 4.640 0.004 0.000 0.190 169 D C 2.134 178.372 176.300 -0.103 0.000 1.001 169 D CA 2.403 56.370 54.000 -0.054 0.000 0.841 169 D CB -0.778 40.054 40.800 0.054 0.000 0.949 169 D HN 0.406 nan 8.370 nan 0.000 0.446 170 T N 0.652 115.204 114.554 -0.005 0.000 2.684 170 T HA -0.184 4.168 4.350 0.004 0.000 0.267 170 T C 1.789 176.529 174.700 0.066 0.000 1.036 170 T CA 1.066 63.212 62.100 0.078 0.000 1.148 170 T CB -0.640 68.323 68.868 0.159 0.000 0.863 170 T HN 0.155 nan 8.240 nan 0.000 0.436 171 F N 1.397 121.232 119.950 -0.192 0.000 2.069 171 F HA -0.111 4.418 4.527 0.003 0.000 0.298 171 F C 2.190 177.444 175.800 -0.910 0.000 1.113 171 F CA 1.350 59.069 58.000 -0.468 0.000 1.214 171 F CB -0.235 38.593 39.000 -0.287 0.000 0.978 171 F HN -0.022 nan 8.300 nan 0.000 0.474 172 M N 0.226 119.452 119.600 -0.624 0.000 2.419 172 M HA -0.110 4.372 4.480 0.004 0.000 0.264 172 M C 1.523 177.558 176.300 -0.441 0.000 1.082 172 M CA 1.009 55.932 55.300 -0.629 0.000 1.119 172 M CB -1.242 30.929 32.600 -0.715 0.000 1.398 172 M HN 0.149 nan 8.290 nan 0.000 0.453 173 D N 0.390 120.594 120.400 -0.327 0.000 2.084 173 D HA -0.167 4.476 4.640 0.004 0.000 0.194 173 D C 1.819 178.030 176.300 -0.148 0.000 0.990 173 D CA 1.405 55.312 54.000 -0.156 0.000 0.826 173 D CB -0.492 40.277 40.800 -0.051 0.000 0.971 173 D HN 0.519 nan 8.370 nan 0.000 0.453 174 F N 0.125 119.963 119.950 -0.186 0.000 2.234 174 F HA -0.060 4.470 4.527 0.004 0.000 0.299 174 F C 2.022 177.636 175.800 -0.310 0.000 1.087 174 F CA 0.465 58.324 58.000 -0.235 0.000 1.340 174 F CB -0.710 38.160 39.000 -0.216 0.000 1.031 174 F HN -0.213 nan 8.300 nan 0.000 0.500 175 V N 1.533 120.964 119.914 -0.806 0.000 2.295 175 V HA -0.266 3.856 4.120 0.004 0.000 0.246 175 V C 3.001 179.039 176.094 -0.093 0.000 1.049 175 V CA 1.921 63.948 62.300 -0.454 0.000 1.024 175 V CB -1.408 29.997 31.823 -0.698 0.000 0.648 175 V HN 0.562 nan 8.190 nan 0.000 0.447 176 A N -1.052 121.722 122.820 -0.077 0.000 1.902 176 A HA -0.296 4.026 4.320 0.004 0.000 0.217 176 A C 2.240 179.822 177.584 -0.005 0.000 1.181 176 A CA 2.121 54.204 52.037 0.077 0.000 0.623 176 A CB -0.528 18.486 19.000 0.024 0.000 0.818 176 A HN 0.597 nan 8.150 nan 0.000 0.443 177 Q N -0.709 119.042 119.800 -0.081 0.000 2.020 177 Q HA -0.247 4.095 4.340 0.004 0.000 0.202 177 Q C 2.320 178.192 176.000 -0.212 0.000 0.982 177 Q CA 1.981 57.729 55.803 -0.092 0.000 0.838 177 Q CB -0.152 28.553 28.738 -0.055 0.000 0.899 177 Q HN 0.806 nan 8.270 nan 0.000 0.423 178 Q N -1.282 118.251 119.800 -0.445 0.000 2.083 178 Q HA -0.149 4.193 4.340 0.004 0.000 0.198 178 Q C 1.476 176.923 176.000 -0.922 0.000 0.969 178 Q CA 1.477 56.711 55.803 -0.948 0.000 0.838 178 Q CB 0.133 27.728 28.738 -1.905 0.000 0.900 178 Q HN 0.492 nan 8.270 nan 0.000 0.436 179 Y N -2.278 117.646 120.300 -0.627 0.000 2.524 179 Y HA 0.136 4.689 4.550 0.004 0.000 0.270 179 Y C 0.309 175.599 175.900 -1.016 0.000 1.094 179 Y CA -0.069 57.467 58.100 -0.941 0.000 1.276 179 Y CB 0.816 38.451 38.460 -1.375 0.000 1.130 179 Y HN -0.042 nan 8.280 nan 0.000 0.536 180 F N 1.397 121.346 119.950 -0.000 0.000 2.577 180 F HA 0.393 4.923 4.527 0.005 0.000 0.342 180 F C -2.781 173.003 175.800 -0.027 0.000 1.479 180 F CA -3.127 54.867 58.000 -0.010 0.000 1.110 180 F CB 0.206 39.197 39.000 -0.014 0.000 1.306 180 F HN -0.218 nan 8.300 nan 0.000 0.554 181 P HA 0.098 nan 4.420 nan 0.000 0.271 181 P C -0.031 177.304 177.300 0.058 0.000 1.216 181 P CA 0.089 63.217 63.100 0.047 0.000 0.771 181 P CB 1.004 32.718 31.700 0.023 0.000 0.864 182 K N 1.934 122.358 120.400 0.040 0.000 3.209 182 K HA -0.222 4.101 4.320 0.004 0.000 0.289 182 K C 1.015 177.628 176.600 0.020 0.000 1.191 182 K CA 0.779 57.080 56.287 0.023 0.000 0.851 182 K CB -2.233 30.280 32.500 0.023 0.000 1.242 182 K HN 0.920 nan 8.250 nan 0.000 0.480 183 G N -0.651 108.177 108.800 0.046 0.000 2.199 183 G HA2 -0.360 3.603 3.960 0.004 0.000 0.254 183 G HA3 -0.360 3.603 3.960 0.004 0.000 0.254 183 G C 0.024 174.942 174.900 0.029 0.000 0.982 183 G CA 0.490 45.599 45.100 0.015 0.000 0.632 183 G HN 0.914 nan 8.290 nan 0.000 0.529 184 S N 0.023 115.782 115.700 0.099 0.000 2.638 184 S HA 0.765 5.238 4.470 0.004 0.000 0.302 184 S C 0.013 174.766 174.600 0.255 0.000 1.096 184 S CA -0.948 57.321 58.200 0.115 0.000 0.953 184 S CB 2.403 65.639 63.200 0.060 0.000 1.107 184 S HN 1.060 nan 8.310 nan 0.000 0.503 185 L N 2.310 123.685 121.223 0.252 0.000 2.500 185 L HA 0.298 4.640 4.340 0.004 0.000 0.272 185 L C -0.585 176.363 176.870 0.131 0.000 1.149 185 L CA 0.593 55.595 54.840 0.269 0.000 0.897 185 L CB -0.051 42.139 42.059 0.218 0.000 1.178 185 L HN 0.876 nan 8.230 nan 0.000 0.473 186 D N 4.056 124.505 120.400 0.082 0.000 2.441 186 D HA 0.054 4.696 4.640 0.004 0.000 0.221 186 D C 0.935 177.260 176.300 0.042 0.000 1.156 186 D CA -0.030 54.000 54.000 0.050 0.000 0.896 186 D CB 0.513 41.331 40.800 0.031 0.000 1.028 186 D HN 0.543 nan 8.370 nan 0.000 0.509 187 N N 1.775 120.505 118.700 0.050 0.000 2.457 187 N HA -0.071 4.671 4.740 0.004 0.000 0.180 187 N C 0.750 176.286 175.510 0.043 0.000 1.050 187 N CA 0.690 53.767 53.050 0.046 0.000 0.906 187 N CB 0.330 38.843 38.487 0.044 0.000 0.968 187 N HN 0.397 nan 8.380 nan 0.000 0.445 188 Q N -0.328 119.501 119.800 0.048 0.000 2.204 188 Q HA 0.327 4.670 4.340 0.004 0.000 0.209 188 Q C -0.413 175.632 176.000 0.075 0.000 0.861 188 Q CA -0.227 55.610 55.803 0.057 0.000 0.971 188 Q CB 0.562 29.333 28.738 0.054 0.000 1.095 188 Q HN 0.241 nan 8.270 nan 0.000 0.486 189 A N 0.736 123.595 122.820 0.065 0.000 2.293 189 A HA 0.282 4.605 4.320 0.004 0.000 0.302 189 A C 1.022 178.651 177.584 0.074 0.000 1.119 189 A CA -0.687 51.401 52.037 0.086 0.000 0.823 189 A CB 0.067 19.086 19.000 0.031 0.000 1.097 189 A HN 0.513 nan 8.150 nan 0.000 0.491 190 W N 1.409 122.766 121.300 0.095 0.000 2.325 190 W HA -0.273 4.390 4.660 0.004 0.000 0.299 190 W C 1.057 177.651 176.519 0.125 0.000 1.215 190 W CA 1.683 59.075 57.345 0.078 0.000 1.244 190 W CB -0.881 28.601 29.460 0.037 0.000 1.140 190 W HN 0.648 nan 8.180 nan 0.000 0.523 191 F N 1.614 120.867 119.950 -1.161 0.000 2.171 191 F HA -0.121 4.408 4.527 0.004 0.000 0.300 191 F C 2.289 177.929 175.800 -0.267 0.000 1.090 191 F CA 2.404 59.723 58.000 -1.135 0.000 1.293 191 F CB -0.350 37.991 39.000 -1.099 0.000 1.013 191 F HN -0.244 nan 8.300 nan 0.000 0.486 192 I N -1.508 119.041 120.570 -0.034 0.000 2.556 192 I HA -0.151 4.021 4.170 0.004 0.000 0.251 192 I C 1.990 178.085 176.117 -0.037 0.000 1.105 192 I CA 0.243 61.539 61.300 -0.006 0.000 1.436 192 I CB -0.366 37.661 38.000 0.045 0.000 1.139 192 I HN 0.031 nan 8.210 nan 0.000 0.438 193 L N 0.822 122.050 121.223 0.007 0.000 2.083 193 L HA -0.202 4.140 4.340 0.004 0.000 0.209 193 L C 1.577 178.466 176.870 0.031 0.000 1.083 193 L CA 1.935 56.797 54.840 0.035 0.000 0.752 193 L CB -0.668 41.437 42.059 0.077 0.000 0.899 193 L HN 0.191 nan 8.230 nan 0.000 0.433 194 D N -1.314 119.118 120.400 0.053 0.000 2.363 194 D HA -0.014 4.629 4.640 0.004 0.000 0.220 194 D C 0.890 177.130 176.300 -0.100 0.000 0.994 194 D CA 0.238 54.271 54.000 0.054 0.000 0.890 194 D CB -0.070 40.867 40.800 0.228 0.000 0.906 194 D HN 0.188 nan 8.370 nan 0.000 0.530 195 M N 0.585 120.054 119.600 -0.218 0.000 2.251 195 M HA -0.013 4.469 4.480 0.004 0.000 0.343 195 M C 1.456 177.669 176.300 -0.145 0.000 1.245 195 M CA 0.527 55.646 55.300 -0.303 0.000 1.061 195 M CB 0.641 33.079 32.600 -0.271 0.000 1.723 195 M HN -0.144 nan 8.290 nan 0.000 0.449 196 T N 1.317 115.793 114.554 -0.130 0.000 2.706 196 T HA -0.030 4.322 4.350 0.004 0.000 0.255 196 T C 0.994 175.673 174.700 -0.036 0.000 1.048 196 T CA 1.141 63.209 62.100 -0.054 0.000 1.153 196 T CB -0.025 68.823 68.868 -0.033 0.000 0.865 196 T HN 0.822 nan 8.240 nan 0.000 0.414 197 S N 0.911 116.584 115.700 -0.044 0.000 2.562 197 S HA 0.607 5.080 4.470 0.004 0.000 0.275 197 S C 1.414 175.997 174.600 -0.028 0.000 1.281 197 S CA -0.276 57.910 58.200 -0.024 0.000 1.045 197 S CB 1.464 64.653 63.200 -0.018 0.000 0.962 197 S HN 0.366 nan 8.310 nan 0.000 0.503 198 A N 2.683 125.496 122.820 -0.011 0.000 1.933 198 A HA -0.060 4.262 4.320 0.004 0.000 0.218 198 A C 1.768 179.346 177.584 -0.010 0.000 1.175 198 A CA 1.937 53.968 52.037 -0.009 0.000 0.628 198 A CB -1.294 17.707 19.000 0.002 0.000 0.814 198 A HN 0.997 nan 8.150 nan 0.000 0.444 199 D N -0.887 119.508 120.400 -0.008 0.000 2.117 199 D HA -0.079 4.563 4.640 0.004 0.000 0.198 199 D C 2.117 178.410 176.300 -0.012 0.000 0.982 199 D CA 1.484 55.480 54.000 -0.006 0.000 0.828 199 D CB 0.097 40.896 40.800 -0.002 0.000 0.967 199 D HN 0.352 nan 8.370 nan 0.000 0.464 200 S N -0.291 115.396 115.700 -0.022 0.000 2.368 200 S HA -0.200 4.272 4.470 0.004 0.000 0.224 200 S C 1.845 176.422 174.600 -0.037 0.000 1.029 200 S CA 0.762 58.943 58.200 -0.031 0.000 0.988 200 S CB -0.395 62.774 63.200 -0.051 0.000 0.838 200 S HN 0.353 nan 8.310 nan 0.000 0.462 201 Q N 0.731 120.502 119.800 -0.049 0.000 2.112 201 Q HA -0.254 4.088 4.340 0.004 0.000 0.206 201 Q C 2.157 178.152 176.000 -0.009 0.000 0.987 201 Q CA 1.814 57.591 55.803 -0.044 0.000 0.858 201 Q CB -0.135 28.577 28.738 -0.044 0.000 0.905 201 Q HN 0.431 nan 8.270 nan 0.000 0.420 202 E N 0.387 120.584 120.200 -0.006 0.000 2.072 202 E HA -0.203 4.149 4.350 0.004 0.000 0.191 202 E C 1.864 178.466 176.600 0.005 0.000 0.985 202 E CA 1.720 58.121 56.400 0.003 0.000 0.801 202 E CB -0.107 29.593 29.700 0.000 0.000 0.750 202 E HN 0.413 nan 8.360 nan 0.000 0.452 203 Q N -0.431 119.370 119.800 0.001 0.000 2.096 203 Q HA -0.138 4.204 4.340 0.004 0.000 0.204 203 Q C 2.271 178.280 176.000 0.016 0.000 0.982 203 Q CA 1.726 57.530 55.803 0.002 0.000 0.850 203 Q CB -0.088 28.650 28.738 0.001 0.000 0.901 203 Q HN 0.217 nan 8.270 nan 0.000 0.422 204 V N 0.622 120.558 119.914 0.036 0.000 2.427 204 V HA -0.247 3.875 4.120 0.004 0.000 0.248 204 V C 2.309 178.452 176.094 0.083 0.000 1.051 204 V CA 1.784 64.136 62.300 0.087 0.000 1.048 204 V CB -0.492 31.406 31.823 0.126 0.000 0.666 204 V HN 0.304 nan 8.190 nan 0.000 0.456 205 R N 0.029 120.564 120.500 0.058 0.000 2.075 205 R HA -0.113 4.229 4.340 0.004 0.000 0.232 205 R C 2.307 178.631 176.300 0.041 0.000 1.126 205 R CA 1.529 57.662 56.100 0.056 0.000 0.963 205 R CB -0.384 29.940 30.300 0.041 0.000 0.858 205 R HN 0.479 nan 8.270 nan 0.000 0.435 206 A N 1.059 123.889 122.820 0.016 0.000 1.902 206 A HA -0.195 4.128 4.320 0.004 0.000 0.217 206 A C 2.039 179.607 177.584 -0.026 0.000 1.181 206 A CA 1.685 53.717 52.037 -0.007 0.000 0.623 206 A CB -0.357 18.630 19.000 -0.021 0.000 0.818 206 A HN 0.231 nan 8.150 nan 0.000 0.443 207 K N -0.026 120.356 120.400 -0.030 0.000 2.025 207 K HA 0.048 4.371 4.320 0.004 0.000 0.207 207 K C 1.759 178.365 176.600 0.010 0.000 1.049 207 K CA 1.316 57.564 56.287 -0.065 0.000 0.933 207 K CB -0.547 31.922 32.500 -0.051 0.000 0.714 207 K HN 0.437 nan 8.250 nan 0.000 0.438 208 L N 0.758 122.014 121.223 0.055 0.000 2.083 208 L HA -0.189 4.153 4.340 0.004 0.000 0.209 208 L C 2.147 179.162 176.870 0.240 0.000 1.083 208 L CA 1.077 56.006 54.840 0.147 0.000 0.752 208 L CB -0.513 41.596 42.059 0.083 0.000 0.899 208 L HN 0.311 nan 8.230 nan 0.000 0.433 209 N N -0.302 118.475 118.700 0.128 0.000 2.069 209 N HA -0.187 4.556 4.740 0.004 0.000 0.191 209 N C 1.932 177.448 175.510 0.009 0.000 1.031 209 N CA 2.262 55.354 53.050 0.070 0.000 0.852 209 N CB -0.373 38.134 38.487 0.034 0.000 1.018 209 N HN 0.459 nan 8.380 nan 0.000 0.423 210 T N -0.286 114.269 114.554 0.002 0.000 2.788 210 T HA -0.046 4.307 4.350 0.004 0.000 0.268 210 T C 2.169 176.901 174.700 0.053 0.000 1.044 210 T CA 0.809 62.903 62.100 -0.010 0.000 1.139 210 T CB -0.545 68.290 68.868 -0.055 0.000 0.867 210 T HN 0.143 nan 8.240 nan 0.000 0.454 211 I N 0.742 121.411 120.570 0.166 0.000 2.179 211 I HA -0.127 4.045 4.170 0.004 0.000 0.242 211 I C 2.855 178.942 176.117 -0.049 0.000 1.088 211 I CA 1.779 63.247 61.300 0.280 0.000 1.357 211 I CB -0.448 37.767 38.000 0.359 0.000 1.051 211 I HN 0.289 nan 8.210 nan 0.000 0.409 212 M N 0.932 120.356 119.600 -0.293 0.000 2.117 212 M HA -0.267 4.215 4.480 0.004 0.000 0.262 212 M C 2.370 178.451 176.300 -0.365 0.000 1.065 212 M CA 1.906 56.800 55.300 -0.677 0.000 1.114 212 M CB -0.151 32.081 32.600 -0.613 0.000 1.361 212 M HN 0.075 nan 8.290 nan 0.000 0.408 213 K N -0.114 120.144 120.400 -0.236 0.000 1.985 213 K HA -0.175 4.147 4.320 0.004 0.000 0.210 213 K C 1.725 178.153 176.600 -0.288 0.000 1.047 213 K CA 1.744 57.904 56.287 -0.213 0.000 0.932 213 K CB 0.003 32.409 32.500 -0.155 0.000 0.716 213 K HN 0.282 nan 8.250 nan 0.000 0.439 214 E N -0.703 119.263 120.200 -0.389 0.000 2.158 214 E HA -0.109 4.243 4.350 0.004 0.000 0.191 214 E C 1.546 177.633 176.600 -0.855 0.000 0.982 214 E CA 1.237 57.216 56.400 -0.702 0.000 0.823 214 E CB 0.094 29.211 29.700 -0.971 0.000 0.766 214 E HN 0.527 nan 8.360 nan 0.000 0.468 215 Y N -1.725 118.480 120.300 -0.158 0.000 2.467 215 Y HA 0.203 4.755 4.550 0.005 0.000 0.259 215 Y C 2.112 177.959 175.900 -0.088 0.000 1.084 215 Y CA -0.262 57.776 58.100 -0.103 0.000 1.275 215 Y CB 0.403 38.897 38.460 0.056 0.000 1.208 215 Y HN -0.100 nan 8.280 nan 0.000 0.511 216 M N -0.250 119.281 119.600 -0.115 0.000 2.429 216 M HA 0.043 4.525 4.480 0.004 0.000 0.265 216 M C 0.705 176.905 176.300 -0.167 0.000 1.120 216 M CA 1.122 56.312 55.300 -0.183 0.000 1.173 216 M CB -0.458 31.888 32.600 -0.424 0.000 1.343 216 M HN 0.193 nan 8.290 nan 0.000 0.464 217 N N 0.395 118.972 118.700 -0.205 0.000 2.254 217 N HA 0.243 4.985 4.740 0.004 0.000 0.190 217 N C 0.377 175.777 175.510 -0.184 0.000 1.107 217 N CA 0.071 53.015 53.050 -0.177 0.000 0.869 217 N CB 0.519 38.903 38.487 -0.171 0.000 0.983 217 N HN 0.286 nan 8.380 nan 0.000 0.487 218 L N 1.032 122.110 121.223 -0.242 0.000 3.634 218 L HA -0.268 4.074 4.340 0.004 0.000 0.423 218 L C 1.359 178.075 176.870 -0.257 0.000 1.253 218 L CA 0.222 54.882 54.840 -0.299 0.000 0.885 218 L CB -2.450 39.462 42.059 -0.246 0.000 1.789 218 L HN 0.135 nan 8.230 nan 0.000 0.904 219 S N -0.797 114.751 115.700 -0.252 0.000 2.368 219 S HA -0.199 4.273 4.470 0.004 0.000 0.225 219 S C 1.780 176.271 174.600 -0.180 0.000 1.030 219 S CA 1.209 59.295 58.200 -0.190 0.000 0.999 219 S CB -0.139 62.957 63.200 -0.173 0.000 0.844 219 S HN 0.670 nan 8.310 nan 0.000 0.459 220 R N 0.811 121.181 120.500 -0.217 0.000 2.096 220 R HA 0.092 4.434 4.340 0.004 0.000 0.235 220 R C 2.257 178.453 176.300 -0.174 0.000 1.127 220 R CA 1.486 57.474 56.100 -0.188 0.000 0.968 220 R CB -0.409 29.774 30.300 -0.196 0.000 0.861 220 R HN 0.498 nan 8.270 nan 0.000 0.440 221 I N -0.086 120.371 120.570 -0.187 0.000 2.202 221 I HA -0.255 3.917 4.170 0.004 0.000 0.242 221 I C 2.230 178.308 176.117 -0.066 0.000 1.091 221 I CA 0.918 62.151 61.300 -0.111 0.000 1.368 221 I CB -0.222 37.709 38.000 -0.115 0.000 1.058 221 I HN -0.003 nan 8.210 nan 0.000 0.410 222 V N 1.098 120.958 119.914 -0.090 0.000 2.252 222 V HA -0.334 3.788 4.120 0.004 0.000 0.249 222 V C 2.735 178.793 176.094 -0.060 0.000 1.056 222 V CA 2.475 64.735 62.300 -0.067 0.000 1.022 222 V CB -0.953 30.816 31.823 -0.089 0.000 0.641 222 V HN 0.642 nan 8.190 nan 0.000 0.445 223 S N -0.319 115.325 115.700 -0.092 0.000 2.368 223 S HA -0.260 4.212 4.470 0.004 0.000 0.225 223 S C 1.998 176.524 174.600 -0.123 0.000 1.030 223 S CA 2.033 60.176 58.200 -0.095 0.000 0.999 223 S CB -0.564 62.572 63.200 -0.105 0.000 0.844 223 S HN 0.508 nan 8.310 nan 0.000 0.459 224 M N 0.846 120.332 119.600 -0.189 0.000 2.086 224 M HA 0.005 4.488 4.480 0.004 0.000 0.261 224 M C 2.293 178.426 176.300 -0.279 0.000 1.067 224 M CA 1.698 56.773 55.300 -0.374 0.000 1.116 224 M CB -0.649 31.617 32.600 -0.557 0.000 1.348 224 M HN 0.334 nan 8.290 nan 0.000 0.407 225 I N -0.070 120.485 120.570 -0.025 0.000 2.142 225 I HA -0.299 3.873 4.170 0.004 0.000 0.240 225 I C 2.440 178.654 176.117 0.160 0.000 1.078 225 I CA 1.381 62.797 61.300 0.194 0.000 1.343 225 I CB -0.434 37.719 38.000 0.255 0.000 1.046 225 I HN 0.252 nan 8.210 nan 0.000 0.405 226 K N 0.597 121.053 120.400 0.094 0.000 2.074 226 K HA -0.199 4.123 4.320 0.004 0.000 0.209 226 K C 1.634 178.271 176.600 0.062 0.000 1.048 226 K CA 1.606 57.945 56.287 0.088 0.000 0.926 226 K CB -0.258 32.260 32.500 0.030 0.000 0.713 226 K HN 0.273 nan 8.250 nan 0.000 0.444 227 N N -0.397 118.307 118.700 0.007 0.000 2.494 227 N HA -0.016 4.726 4.740 0.004 0.000 0.182 227 N C 1.062 176.582 175.510 0.016 0.000 1.076 227 N CA 0.617 53.661 53.050 -0.010 0.000 0.908 227 N CB 0.525 38.973 38.487 -0.065 0.000 0.967 227 N HN -0.019 nan 8.380 nan 0.000 0.449 228 S N -0.208 115.528 115.700 0.060 0.000 2.665 228 S HA 0.276 4.748 4.470 0.004 0.000 0.240 228 S C 0.680 175.325 174.600 0.076 0.000 1.081 228 S CA -0.543 57.724 58.200 0.111 0.000 0.887 228 S CB 0.597 63.965 63.200 0.280 0.000 0.805 228 S HN 0.342 nan 8.310 nan 0.000 0.486 229 I N 0.051 120.665 120.570 0.074 0.000 2.710 229 I HA 0.192 4.364 4.170 0.004 0.000 0.286 229 I C -0.340 175.742 176.117 -0.059 0.000 1.181 229 I CA -0.179 61.066 61.300 -0.091 0.000 1.430 229 I CB -0.349 37.631 38.000 -0.034 0.000 1.367 229 I HN 0.282 nan 8.210 nan 0.000 0.577 230 F N 3.010 122.862 119.950 -0.163 0.000 3.093 230 F HA -0.207 4.320 4.527 0.000 0.000 0.287 230 F C -0.173 175.570 175.800 -0.095 0.000 0.882 230 F CA 0.429 58.283 58.000 -0.243 0.000 1.063 230 F CB -2.092 36.744 39.000 -0.273 0.000 1.097 230 F HN 0.406 nan 8.300 nan 0.000 0.604 231 I N -0.061 120.532 120.570 0.038 0.000 2.355 231 I HA 0.289 4.461 4.170 0.004 0.000 0.288 231 I C 0.591 176.731 176.117 0.038 0.000 0.999 231 I CA -0.288 61.046 61.300 0.056 0.000 1.163 231 I CB 1.509 39.538 38.000 0.049 0.000 1.316 231 I HN -0.048 nan 8.210 nan 0.000 0.454 232 S N 4.424 120.163 115.700 0.066 0.000 2.552 232 S HA 0.325 4.798 4.470 0.004 0.000 0.289 232 S C 1.287 175.912 174.600 0.040 0.000 1.304 232 S CA 0.663 58.900 58.200 0.061 0.000 1.063 232 S CB 0.483 63.731 63.200 0.079 0.000 0.848 232 S HN 1.128 nan 8.310 nan 0.000 0.499 233 G N 2.689 111.507 108.800 0.031 0.000 2.205 233 G HA2 -0.258 3.704 3.960 0.004 0.000 0.261 233 G HA3 -0.258 3.704 3.960 0.004 0.000 0.261 233 G C -0.112 174.802 174.900 0.023 0.000 0.980 233 G CA 0.129 45.244 45.100 0.025 0.000 0.632 233 G HN 0.601 nan 8.290 nan 0.000 0.533 234 K N 0.990 121.404 120.400 0.023 0.000 2.263 234 K HA 0.460 4.782 4.320 0.004 0.000 0.272 234 K C -0.136 176.471 176.600 0.010 0.000 1.033 234 K CA -0.370 55.937 56.287 0.034 0.000 0.884 234 K CB 1.442 33.974 32.500 0.053 0.000 1.107 234 K HN 0.399 nan 8.250 nan 0.000 0.460 235 E N 3.633 123.837 120.200 0.006 0.000 2.214 235 E HA 0.417 4.769 4.350 0.004 0.000 0.274 235 E C -1.026 175.518 176.600 -0.093 0.000 0.977 235 E CA -0.669 55.706 56.400 -0.043 0.000 0.827 235 E CB 0.957 30.634 29.700 -0.037 0.000 1.130 235 E HN 0.411 nan 8.360 nan 0.000 0.394 236 I N 2.954 123.414 120.570 -0.183 0.000 2.499 236 I HA 0.279 4.452 4.170 0.004 0.000 0.288 236 I C -0.668 175.285 176.117 -0.274 0.000 1.048 236 I CA -0.662 60.417 61.300 -0.368 0.000 1.062 236 I CB 1.950 39.671 38.000 -0.465 0.000 1.238 236 I HN 0.456 nan 8.210 nan 0.000 0.426 237 S N 4.745 120.284 115.700 -0.269 0.000 2.568 237 S HA 0.616 5.089 4.470 0.004 0.000 0.293 237 S C -1.299 173.243 174.600 -0.096 0.000 1.089 237 S CA -0.695 57.416 58.200 -0.148 0.000 0.945 237 S CB 2.182 65.320 63.200 -0.103 0.000 1.077 237 S HN 0.501 nan 8.310 nan 0.000 0.485 238 Y N 1.421 121.620 120.300 -0.168 0.000 2.334 238 Y HA 0.427 4.979 4.550 0.003 0.000 0.336 238 Y C -0.642 175.221 175.900 -0.063 0.000 0.960 238 Y CA -1.306 56.722 58.100 -0.120 0.000 1.164 238 Y CB 1.097 39.521 38.460 -0.060 0.000 1.155 238 Y HN 0.828 nan 8.280 nan 0.000 0.478 239 E N 5.165 125.208 120.200 -0.262 0.000 1.993 239 E HA 0.082 4.434 4.350 0.004 0.000 0.271 239 E C 0.351 176.603 176.600 -0.582 0.000 1.008 239 E CA -0.216 55.983 56.400 -0.336 0.000 0.814 239 E CB 0.336 29.948 29.700 -0.146 0.000 1.098 239 E HN 0.823 nan 8.360 nan 0.000 0.407 240 N N 1.985 120.203 118.700 -0.803 0.000 2.309 240 N HA -0.221 4.521 4.740 0.004 0.000 0.182 240 N C 1.465 176.815 175.510 -0.267 0.000 1.018 240 N CA 0.775 53.348 53.050 -0.795 0.000 0.876 240 N CB 0.166 38.321 38.487 -0.553 0.000 0.972 240 N HN 0.224 nan 8.380 nan 0.000 0.434 241 E N 0.445 120.533 120.200 -0.187 0.000 2.076 241 E HA 0.047 4.399 4.350 0.004 0.000 0.190 241 E C 1.323 177.892 176.600 -0.051 0.000 0.979 241 E CA 0.965 57.313 56.400 -0.088 0.000 0.807 241 E CB 0.105 29.760 29.700 -0.074 0.000 0.761 241 E HN 0.192 nan 8.360 nan 0.000 0.454 242 K N 0.170 120.537 120.400 -0.055 0.000 2.365 242 K HA 0.023 4.345 4.320 0.004 0.000 0.197 242 K C 0.283 176.905 176.600 0.037 0.000 1.042 242 K CA 0.449 56.727 56.287 -0.015 0.000 0.987 242 K CB -0.022 32.467 32.500 -0.018 0.000 0.779 242 K HN 0.077 nan 8.250 nan 0.000 0.484 243 N N 0.672 119.406 118.700 0.057 0.000 2.780 243 N HA -0.164 4.578 4.740 0.004 0.000 0.247 243 N C -1.384 174.353 175.510 0.378 0.000 1.076 243 N CA 0.355 53.568 53.050 0.273 0.000 0.688 243 N CB -1.554 37.101 38.487 0.280 0.000 0.957 243 N HN 0.177 nan 8.380 nan 0.000 0.551 244 I N 0.259 120.967 120.570 0.231 0.000 2.406 244 I HA 0.325 4.497 4.170 0.004 0.000 0.290 244 I C 0.046 176.190 176.117 0.045 0.000 0.999 244 I CA -1.116 60.264 61.300 0.134 0.000 1.124 244 I CB 1.564 39.599 38.000 0.057 0.000 1.289 244 I HN 0.006 nan 8.210 nan 0.000 0.441 245 L N 8.141 129.218 121.223 -0.244 0.000 2.260 245 L HA 0.443 4.786 4.340 0.004 0.000 0.289 245 L C -0.550 176.132 176.870 -0.313 0.000 1.057 245 L CA -0.103 54.465 54.840 -0.452 0.000 0.811 245 L CB 1.088 42.554 42.059 -0.988 0.000 1.184 245 L HN 0.336 nan 8.230 nan 0.000 0.429 246 V N 6.219 125.932 119.914 -0.336 0.000 2.384 246 V HA 0.404 4.526 4.120 0.004 0.000 0.287 246 V C -0.444 175.448 176.094 -0.337 0.000 1.020 246 V CA -0.408 61.781 62.300 -0.185 0.000 0.850 246 V CB 1.112 32.878 31.823 -0.095 0.000 0.987 246 V HN 0.442 nan 8.190 nan 0.000 0.436 247 F N 3.432 123.348 119.950 -0.057 0.000 2.404 247 F HA 0.685 5.214 4.527 0.003 0.000 0.354 247 F C 0.712 176.492 175.800 -0.034 0.000 1.122 247 F CA -0.208 57.762 58.000 -0.050 0.000 1.080 247 F CB 1.826 40.796 39.000 -0.050 0.000 1.131 247 F HN 0.553 nan 8.300 nan 0.000 0.471 248 S N 1.584 117.343 115.700 0.099 0.000 2.661 248 S HA 0.620 5.093 4.470 0.004 0.000 0.285 248 S C -1.126 173.501 174.600 0.045 0.000 1.138 248 S CA -1.431 56.803 58.200 0.056 0.000 0.855 248 S CB 1.664 64.874 63.200 0.015 0.000 1.136 248 S HN 0.473 nan 8.310 nan 0.000 0.484 249 K N 1.226 121.645 120.400 0.032 0.000 2.339 249 K HA 0.417 4.739 4.320 0.004 0.000 0.286 249 K C 0.172 176.781 176.600 0.014 0.000 1.050 249 K CA -0.209 56.092 56.287 0.024 0.000 0.956 249 K CB 1.042 33.554 32.500 0.019 0.000 0.990 249 K HN 0.495 nan 8.250 nan 0.000 0.475 258 V N 2.361 122.374 119.914 0.166 0.000 2.343 258 V HA -0.148 3.974 4.120 0.004 0.000 0.247 258 V C 2.834 179.089 176.094 0.268 0.000 1.051 258 V CA 3.158 65.630 62.300 0.288 0.000 1.036 258 V CB -0.730 31.196 31.823 0.172 0.000 0.654 258 V HN 1.138 nan 8.190 nan 0.000 0.451 259 S N -0.453 115.342 115.700 0.158 0.000 2.383 259 S HA -0.212 4.260 4.470 0.004 0.000 0.227 259 S C 1.917 176.567 174.600 0.084 0.000 1.026 259 S CA 1.850 60.124 58.200 0.124 0.000 0.981 259 S CB -0.795 62.455 63.200 0.084 0.000 0.818 259 S HN 0.579 nan 8.310 nan 0.000 0.472 260 T N 2.263 116.856 114.554 0.064 0.000 2.777 260 T HA 0.013 4.365 4.350 0.004 0.000 0.266 260 T C 1.905 176.590 174.700 -0.024 0.000 1.040 260 T CA 1.283 63.394 62.100 0.018 0.000 1.141 260 T CB -0.610 68.270 68.868 0.020 0.000 0.868 260 T HN 0.273 nan 8.240 nan 0.000 0.444 261 V N 1.562 121.464 119.914 -0.021 0.000 2.332 261 V HA -0.135 3.987 4.120 0.004 0.000 0.248 261 V C 2.464 178.405 176.094 -0.255 0.000 1.055 261 V CA 1.513 63.704 62.300 -0.182 0.000 1.038 261 V CB -0.650 31.013 31.823 -0.266 0.000 0.651 261 V HN 0.439 nan 8.190 nan 0.000 0.450 262 L N 0.253 121.434 121.223 -0.071 0.000 2.056 262 L HA -0.149 4.194 4.340 0.004 0.000 0.207 262 L C 2.802 179.673 176.870 0.001 0.000 1.078 262 L CA 2.054 56.917 54.840 0.038 0.000 0.749 262 L CB -1.116 41.069 42.059 0.211 0.000 0.901 262 L HN 0.568 nan 8.230 nan 0.000 0.433 263 T N -4.303 110.243 114.554 -0.013 0.000 2.867 263 T HA -0.112 4.240 4.350 0.004 0.000 0.268 263 T C 2.019 176.660 174.700 -0.098 0.000 1.057 263 T CA 1.325 63.402 62.100 -0.039 0.000 1.136 263 T CB -0.312 68.542 68.868 -0.022 0.000 0.874 263 T HN 0.147 nan 8.240 nan 0.000 0.466 264 S N 1.111 116.737 115.700 -0.124 0.000 2.356 264 S HA 0.032 4.504 4.470 0.004 0.000 0.223 264 S C 1.441 175.907 174.600 -0.224 0.000 1.032 264 S CA 1.094 59.189 58.200 -0.176 0.000 1.005 264 S CB -0.631 62.465 63.200 -0.173 0.000 0.867 264 S HN 0.548 nan 8.310 nan 0.000 0.449 265 F N 2.401 122.081 119.950 -0.449 0.000 2.171 265 F HA -0.048 4.482 4.527 0.003 0.000 0.300 265 F C 2.298 177.856 175.800 -0.403 0.000 1.090 265 F CA 1.580 59.241 58.000 -0.566 0.000 1.293 265 F CB -0.441 38.036 39.000 -0.872 0.000 1.013 265 F HN 0.230 nan 8.300 nan 0.000 0.486 266 E N 0.139 120.107 120.200 -0.387 0.000 2.153 266 E HA -0.200 4.152 4.350 0.004 0.000 0.194 266 E C 2.263 178.672 176.600 -0.319 0.000 0.988 266 E CA 0.938 57.107 56.400 -0.384 0.000 0.811 266 E CB -0.283 29.313 29.700 -0.174 0.000 0.746 266 E HN 0.455 nan 8.360 nan 0.000 0.466 267 A N 0.519 123.194 122.820 -0.242 0.000 1.940 267 A HA -0.149 4.173 4.320 0.004 0.000 0.219 267 A C 2.373 179.805 177.584 -0.253 0.000 1.176 267 A CA 1.480 53.415 52.037 -0.170 0.000 0.631 267 A CB -0.611 18.298 19.000 -0.150 0.000 0.814 267 A HN 0.226 nan 8.150 nan 0.000 0.446 268 V N -0.850 118.864 119.914 -0.334 0.000 2.295 268 V HA -0.320 3.803 4.120 0.004 0.000 0.246 268 V C 2.654 178.594 176.094 -0.257 0.000 1.049 268 V CA 2.012 64.158 62.300 -0.256 0.000 1.024 268 V CB -1.201 30.469 31.823 -0.254 0.000 0.648 268 V HN 0.715 nan 8.190 nan 0.000 0.447 269 C N 0.213 119.220 119.300 -0.488 0.000 2.413 269 C HA -0.165 4.298 4.460 0.004 0.000 0.276 269 C C 2.560 177.405 174.990 -0.241 0.000 1.236 269 C CA 0.966 59.752 59.018 -0.387 0.000 1.735 269 C CB -1.091 26.320 27.740 -0.548 0.000 2.031 269 C HN 0.601 nan 8.230 nan 0.000 0.474 270 D N 0.106 120.363 120.400 -0.238 0.000 2.117 270 D HA -0.129 4.513 4.640 0.004 0.000 0.197 270 D C 1.769 177.832 176.300 -0.395 0.000 0.987 270 D CA 1.078 54.966 54.000 -0.187 0.000 0.829 270 D CB -0.612 40.178 40.800 -0.016 0.000 0.961 270 D HN 0.468 nan 8.370 nan 0.000 0.460 271 F N 1.150 120.608 119.950 -0.820 0.000 2.095 271 F HA -0.190 4.340 4.527 0.006 0.000 0.298 271 F C 2.336 177.895 175.800 -0.402 0.000 1.104 271 F CA 1.399 58.847 58.000 -0.921 0.000 1.232 271 F CB -0.319 38.283 39.000 -0.663 0.000 0.987 271 F HN -0.128 nan 8.300 nan 0.000 0.475 272 M N -0.600 118.821 119.600 -0.299 0.000 2.132 272 M HA -0.180 4.302 4.480 0.004 0.000 0.263 272 M C 2.262 178.423 176.300 -0.231 0.000 1.065 272 M CA 1.562 56.699 55.300 -0.272 0.000 1.122 272 M CB -0.583 31.971 32.600 -0.076 0.000 1.365 272 M HN 0.197 nan 8.290 nan 0.000 0.411 273 L N -0.294 120.828 121.223 -0.170 0.000 2.044 273 L HA -0.186 4.156 4.340 0.004 0.000 0.205 273 L C 1.470 178.283 176.870 -0.096 0.000 1.075 273 L CA 0.972 55.747 54.840 -0.108 0.000 0.747 273 L CB -0.343 41.673 42.059 -0.072 0.000 0.903 273 L HN 0.282 nan 8.230 nan 0.000 0.435 274 D N -1.682 118.656 120.400 -0.104 0.000 2.449 274 D HA 0.083 4.726 4.640 0.004 0.000 0.210 274 D C 1.684 177.989 176.300 0.009 0.000 1.094 274 D CA 0.779 54.775 54.000 -0.006 0.000 0.846 274 D CB 0.897 41.760 40.800 0.105 0.000 1.003 274 D HN 0.282 nan 8.370 nan 0.000 0.504 275 G N -0.050 108.658 108.800 -0.153 0.000 2.728 275 G HA2 0.228 4.190 3.960 0.004 0.000 0.203 275 G HA3 0.228 4.190 3.960 0.004 0.000 0.203 275 G C 0.618 175.322 174.900 -0.327 0.000 1.073 275 G CA -0.105 44.924 45.100 -0.120 0.000 0.778 275 G HN 0.058 nan 8.290 nan 0.000 0.553 276 L N 1.421 122.319 121.223 -0.541 0.000 2.379 276 L HA 0.645 4.988 4.340 0.004 0.000 0.269 276 L C 0.909 177.515 176.870 -0.440 0.000 1.084 276 L CA -1.015 53.426 54.840 -0.665 0.000 0.802 276 L CB 1.599 43.292 42.059 -0.610 0.000 1.175 276 L HN 0.126 nan 8.230 nan 0.000 0.448 277 A N 1.338 123.803 122.820 -0.593 0.000 2.448 277 A HA 0.016 4.338 4.320 0.004 0.000 0.239 277 A C 0.745 178.302 177.584 -0.044 0.000 1.080 277 A CA -0.035 51.895 52.037 -0.178 0.000 0.779 277 A CB -0.065 18.909 19.000 -0.042 0.000 1.026 277 A HN 0.750 nan 8.150 nan 0.000 0.499 278 F N 0.987 120.909 119.950 -0.046 0.000 2.087 278 F HA -0.253 4.276 4.527 0.005 0.000 0.299 278 F C 2.399 178.186 175.800 -0.023 0.000 1.100 278 F CA 2.678 60.659 58.000 -0.032 0.000 1.226 278 F CB -0.065 38.930 39.000 -0.009 0.000 0.983 278 F HN 0.753 nan 8.300 nan 0.000 0.479 279 R N 0.205 120.777 120.500 0.119 0.000 2.091 279 R HA -0.181 4.161 4.340 0.004 0.000 0.238 279 R C 1.771 178.028 176.300 -0.072 0.000 1.136 279 R CA 2.201 58.321 56.100 0.033 0.000 0.959 279 R CB -0.528 29.847 30.300 0.126 0.000 0.856 279 R HN 0.327 nan 8.270 nan 0.000 0.437 280 D N -0.344 120.020 120.400 -0.060 0.000 2.183 280 D HA -0.109 4.533 4.640 0.004 0.000 0.205 280 D C 1.873 178.085 176.300 -0.147 0.000 0.962 280 D CA 0.553 54.509 54.000 -0.073 0.000 0.849 280 D CB -0.240 40.535 40.800 -0.041 0.000 0.978 280 D HN 0.279 nan 8.370 nan 0.000 0.488 281 R N 1.662 122.032 120.500 -0.216 0.000 2.083 281 R HA -0.167 4.176 4.340 0.004 0.000 0.237 281 R C 2.120 178.306 176.300 -0.190 0.000 1.137 281 R CA 1.495 57.467 56.100 -0.214 0.000 0.951 281 R CB -0.027 30.131 30.300 -0.238 0.000 0.851 281 R HN 0.017 nan 8.270 nan 0.000 0.434 282 K N -0.495 119.731 120.400 -0.291 0.000 2.032 282 K HA -0.131 4.191 4.320 0.004 0.000 0.209 282 K C 1.835 178.388 176.600 -0.078 0.000 1.048 282 K CA 2.121 58.271 56.287 -0.229 0.000 0.927 282 K CB -0.146 32.136 32.500 -0.363 0.000 0.712 282 K HN 0.178 nan 8.250 nan 0.000 0.441 283 T N 1.770 116.268 114.554 -0.094 0.000 2.708 283 T HA -0.101 4.251 4.350 0.004 0.000 0.266 283 T C 1.803 176.488 174.700 -0.025 0.000 1.037 283 T CA 1.329 63.395 62.100 -0.057 0.000 1.146 283 T CB -0.111 68.710 68.868 -0.078 0.000 0.865 283 T HN 0.165 nan 8.240 nan 0.000 0.435 284 L N 0.761 121.946 121.223 -0.063 0.000 2.093 284 L HA -0.081 4.261 4.340 0.004 0.000 0.208 284 L C 2.871 179.662 176.870 -0.132 0.000 1.085 284 L CA 1.055 55.841 54.840 -0.090 0.000 0.755 284 L CB -0.512 41.501 42.059 -0.078 0.000 0.904 284 L HN 0.303 nan 8.230 nan 0.000 0.435 285 S N -0.789 114.880 115.700 -0.051 0.000 2.368 285 S HA -0.269 4.203 4.470 0.004 0.000 0.225 285 S C 2.075 176.707 174.600 0.053 0.000 1.030 285 S CA 1.118 59.341 58.200 0.038 0.000 0.999 285 S CB -0.386 62.948 63.200 0.224 0.000 0.844 285 S HN 0.447 nan 8.310 nan 0.000 0.459 286 Y N 1.989 122.284 120.300 -0.008 0.000 2.128 286 Y HA -0.123 4.429 4.550 0.003 0.000 0.284 286 Y C 2.527 178.346 175.900 -0.133 0.000 1.154 286 Y CA 2.344 60.437 58.100 -0.012 0.000 1.149 286 Y CB -0.225 38.222 38.460 -0.021 0.000 0.976 286 Y HN 0.292 nan 8.280 nan 0.000 0.505 287 E N -0.306 119.900 120.200 0.011 0.000 2.158 287 E HA -0.069 4.283 4.350 0.004 0.000 0.191 287 E C 1.987 178.412 176.600 -0.291 0.000 0.982 287 E CA 1.124 57.467 56.400 -0.094 0.000 0.823 287 E CB -0.018 29.651 29.700 -0.052 0.000 0.766 287 E HN 0.531 nan 8.360 nan 0.000 0.468 288 L N -0.748 120.186 121.223 -0.481 0.000 2.609 288 L HA 0.205 4.548 4.340 0.004 0.000 0.230 288 L C 2.197 178.389 176.870 -1.130 0.000 1.087 288 L CA 0.268 54.651 54.840 -0.761 0.000 0.874 288 L CB 0.021 41.490 42.059 -0.983 0.000 1.114 288 L HN 0.078 nan 8.230 nan 0.000 0.488 289 G N 1.960 110.011 108.800 -1.248 0.000 2.514 289 G HA2 -0.221 3.741 3.960 0.004 0.000 0.217 289 G HA3 -0.221 3.741 3.960 0.004 0.000 0.217 289 G C -0.750 173.299 174.900 -1.417 0.000 1.198 289 G CA 0.975 44.737 45.100 -2.230 0.000 0.780 289 G HN 0.256 nan 8.290 nan 0.000 0.565 290 P HA -0.076 nan 4.420 nan 0.000 0.216 290 P C 2.037 179.218 177.300 -0.199 0.000 1.150 290 P CA 0.628 63.537 63.100 -0.318 0.000 0.837 290 P CB -0.111 31.458 31.700 -0.219 0.000 0.786 291 L N -1.940 119.151 121.223 -0.221 0.000 2.017 291 L HA -0.154 4.188 4.340 0.004 0.000 0.208 291 L C 2.144 179.085 176.870 0.119 0.000 1.073 291 L CA 1.895 56.706 54.840 -0.050 0.000 0.745 291 L CB -1.054 40.988 42.059 -0.027 0.000 0.894 291 L HN -0.176 nan 8.230 nan 0.000 0.432 292 F N 0.313 120.170 119.950 -0.155 0.000 2.069 292 F HA -0.228 4.301 4.527 0.002 0.000 0.298 292 F C 2.562 178.389 175.800 0.046 0.000 1.113 292 F CA 1.309 59.303 58.000 -0.010 0.000 1.214 292 F CB -1.514 37.455 39.000 -0.052 0.000 0.978 292 F HN 0.235 nan 8.300 nan 0.000 0.474 293 N N -0.087 118.750 118.700 0.227 0.000 2.036 293 N HA -0.160 4.583 4.740 0.004 0.000 0.195 293 N C 1.820 177.454 175.510 0.208 0.000 1.037 293 N CA 2.311 55.570 53.050 0.349 0.000 0.855 293 N CB -0.847 37.865 38.487 0.376 0.000 1.033 293 N HN 0.222 nan 8.380 nan 0.000 0.423 294 T N 0.147 114.752 114.554 0.086 0.000 2.777 294 T HA -0.074 4.278 4.350 0.004 0.000 0.266 294 T C 1.790 176.438 174.700 -0.088 0.000 1.040 294 T CA 1.025 63.129 62.100 0.006 0.000 1.141 294 T CB -0.118 68.742 68.868 -0.013 0.000 0.868 294 T HN 0.346 nan 8.240 nan 0.000 0.444 295 E N -0.118 119.993 120.200 -0.149 0.000 2.112 295 E HA -0.023 4.329 4.350 0.004 0.000 0.190 295 E C 1.769 177.857 176.600 -0.852 0.000 0.979 295 E CA 0.456 56.589 56.400 -0.445 0.000 0.814 295 E CB -0.123 29.353 29.700 -0.373 0.000 0.762 295 E HN 0.440 nan 8.360 nan 0.000 0.460 296 F N 1.022 120.549 119.950 -0.705 0.000 2.146 296 F HA -0.138 4.390 4.527 0.002 0.000 0.298 296 F C 2.169 177.869 175.800 -0.167 0.000 1.096 296 F CA 1.680 59.385 58.000 -0.492 0.000 1.275 296 F CB -0.636 38.300 39.000 -0.107 0.000 1.008 296 F HN -0.071 nan 8.300 nan 0.000 0.480 297 T N 0.800 115.250 114.554 -0.173 0.000 2.746 297 T HA -0.189 4.164 4.350 0.004 0.000 0.267 297 T C 1.975 176.533 174.700 -0.236 0.000 1.039 297 T CA 1.805 63.777 62.100 -0.213 0.000 1.142 297 T CB -0.238 68.613 68.868 -0.027 0.000 0.866 297 T HN 0.240 nan 8.240 nan 0.000 0.444 298 K N 0.163 120.440 120.400 -0.206 0.000 2.057 298 K HA 0.002 4.325 4.320 0.004 0.000 0.206 298 K C 2.015 178.502 176.600 -0.188 0.000 1.050 298 K CA 0.991 57.172 56.287 -0.177 0.000 0.935 298 K CB -0.376 32.036 32.500 -0.146 0.000 0.715 298 K HN 0.233 nan 8.250 nan 0.000 0.439 299 F N 1.780 121.494 119.950 -0.395 0.000 2.091 299 F HA -0.288 4.240 4.527 0.001 0.000 0.299 299 F C 1.982 177.647 175.800 -0.226 0.000 1.103 299 F CA 1.345 59.164 58.000 -0.302 0.000 1.228 299 F CB -0.248 38.548 39.000 -0.340 0.000 0.984 299 F HN -0.264 nan 8.300 nan 0.000 0.477 300 V N 0.311 120.070 119.914 -0.259 0.000 2.307 300 V HA -0.284 3.839 4.120 0.004 0.000 0.245 300 V C 2.383 178.321 176.094 -0.260 0.000 1.045 300 V CA 2.113 64.240 62.300 -0.289 0.000 1.024 300 V CB -0.661 30.926 31.823 -0.392 0.000 0.651 300 V HN 0.249 nan 8.190 nan 0.000 0.449 301 K N 0.262 120.525 120.400 -0.228 0.000 2.032 301 K HA -0.202 4.120 4.320 0.004 0.000 0.209 301 K C 1.999 178.491 176.600 -0.180 0.000 1.048 301 K CA 1.780 57.965 56.287 -0.171 0.000 0.927 301 K CB -0.332 32.085 32.500 -0.139 0.000 0.712 301 K HN 0.388 nan 8.250 nan 0.000 0.441 302 N N 0.875 119.442 118.700 -0.222 0.000 2.381 302 N HA -0.087 4.655 4.740 0.004 0.000 0.182 302 N C 0.600 175.947 175.510 -0.271 0.000 1.025 302 N CA 0.850 53.767 53.050 -0.223 0.000 0.888 302 N CB -0.022 38.333 38.487 -0.220 0.000 0.965 302 N HN 0.247 nan 8.380 nan 0.000 0.438 303 N N -0.169 118.315 118.700 -0.359 0.000 2.282 303 N HA 0.199 4.941 4.740 0.004 0.000 0.240 303 N C 0.875 176.261 175.510 -0.206 0.000 1.182 303 N CA -0.053 52.795 53.050 -0.336 0.000 0.874 303 N CB 0.856 38.999 38.487 -0.573 0.000 1.126 303 N HN 0.068 nan 8.380 nan 0.000 0.516 304 A N 0.831 123.552 122.820 -0.164 0.000 1.917 304 A HA -0.161 4.161 4.320 0.004 0.000 0.219 304 A C 2.383 179.922 177.584 -0.075 0.000 1.182 304 A CA 1.701 53.675 52.037 -0.107 0.000 0.633 304 A CB -0.425 18.519 19.000 -0.092 0.000 0.819 304 A HN 0.210 nan 8.150 nan 0.000 0.448 305 S N -0.713 114.942 115.700 -0.074 0.000 2.359 305 S HA -0.171 4.301 4.470 0.004 0.000 0.224 305 S C 1.863 176.439 174.600 -0.040 0.000 1.035 305 S CA 1.601 59.770 58.200 -0.051 0.000 1.018 305 S CB -0.406 62.764 63.200 -0.050 0.000 0.876 305 S HN 0.524 nan 8.310 nan 0.000 0.448 306 I N 1.317 121.858 120.570 -0.049 0.000 2.286 306 I HA -0.043 4.129 4.170 0.004 0.000 0.245 306 I C 1.826 177.935 176.117 -0.014 0.000 1.104 306 I CA 0.948 62.230 61.300 -0.028 0.000 1.397 306 I CB -0.210 37.772 38.000 -0.029 0.000 1.072 306 I HN 0.218 nan 8.210 nan 0.000 0.417 307 I N -0.113 120.443 120.570 -0.023 0.000 2.264 307 I HA -0.284 3.889 4.170 0.004 0.000 0.248 307 I C 1.706 177.826 176.117 0.006 0.000 1.111 307 I CA 1.350 62.651 61.300 0.002 0.000 1.382 307 I CB -0.232 37.764 38.000 -0.007 0.000 1.060 307 I HN 0.145 nan 8.210 nan 0.000 0.418 308 L N -0.029 121.189 121.223 -0.008 0.000 2.628 308 L HA 0.064 4.406 4.340 0.004 0.000 0.229 308 L C 2.041 178.909 176.870 -0.002 0.000 1.137 308 L CA 0.059 54.897 54.840 -0.004 0.000 0.909 308 L CB -0.353 41.699 42.059 -0.012 0.000 1.137 308 L HN 0.250 nan 8.230 nan 0.000 0.470 309 E N 0.684 120.882 120.200 -0.002 0.000 2.097 309 E HA -0.127 4.226 4.350 0.004 0.000 0.196 309 E C 0.348 176.950 176.600 0.003 0.000 1.000 309 E CA 0.940 57.339 56.400 -0.001 0.000 0.804 309 E CB 0.341 30.041 29.700 0.000 0.000 0.740 309 E HN 0.358 nan 8.360 nan 0.000 0.454 310 S N -0.396 115.309 115.700 0.008 0.000 2.621 310 S HA 0.180 4.652 4.470 0.004 0.000 0.302 310 S C 0.576 175.183 174.600 0.012 0.000 1.093 310 S CA -0.779 57.427 58.200 0.010 0.000 1.017 310 S CB 1.794 65.002 63.200 0.013 0.000 1.077 310 S HN 0.236 nan 8.310 nan 0.000 0.517 311 L N 1.556 122.786 121.223 0.011 0.000 1.989 311 L HA 0.001 4.343 4.340 0.004 0.000 0.211 311 L C -0.187 176.693 176.870 0.017 0.000 1.071 311 L CA 2.081 56.929 54.840 0.013 0.000 0.749 311 L CB -0.210 41.856 42.059 0.011 0.000 0.890 311 L HN 0.563 nan 8.230 nan 0.000 0.431 312 D N -0.334 120.077 120.400 0.018 0.000 2.505 312 D HA 0.557 5.199 4.640 0.004 0.000 0.249 312 D C -0.712 175.602 176.300 0.023 0.000 1.082 312 D CA 0.144 54.157 54.000 0.022 0.000 0.839 312 D CB 1.776 42.588 40.800 0.020 0.000 1.317 312 D HN 0.311 nan 8.370 nan 0.000 0.497 313 S N 0.338 116.055 115.700 0.029 0.000 2.547 313 S HA 0.456 4.929 4.470 0.004 0.000 0.270 313 S C -2.590 172.032 174.600 0.037 0.000 1.150 313 S CA -1.094 57.124 58.200 0.030 0.000 0.850 313 S CB 2.371 65.589 63.200 0.030 0.000 1.118 313 S HN -0.038 nan 8.310 nan 0.000 0.461 314 P HA -0.109 nan 4.420 nan 0.000 0.216 314 P C 1.614 178.947 177.300 0.056 0.000 1.150 314 P CA 0.689 63.814 63.100 0.042 0.000 0.843 314 P CB 0.028 31.749 31.700 0.035 0.000 0.787 315 L N 0.125 121.382 121.223 0.058 0.000 2.017 315 L HA -0.132 4.210 4.340 0.004 0.000 0.208 315 L C 2.263 179.186 176.870 0.090 0.000 1.073 315 L CA 1.994 56.880 54.840 0.077 0.000 0.745 315 L CB -1.087 41.013 42.059 0.069 0.000 0.894 315 L HN -0.183 nan 8.230 nan 0.000 0.432 316 K N -0.981 119.462 120.400 0.072 0.000 2.097 316 K HA -0.161 4.161 4.320 0.004 0.000 0.205 316 K C 1.888 178.541 176.600 0.087 0.000 1.050 316 K CA 1.248 57.581 56.287 0.076 0.000 0.938 316 K CB -0.038 32.494 32.500 0.053 0.000 0.718 316 K HN 0.368 nan 8.250 nan 0.000 0.442 317 N N 1.445 120.189 118.700 0.074 0.000 2.069 317 N HA -0.201 4.541 4.740 0.004 0.000 0.191 317 N C 1.723 177.286 175.510 0.089 0.000 1.031 317 N CA 1.006 54.099 53.050 0.072 0.000 0.852 317 N CB -0.422 38.097 38.487 0.054 0.000 1.018 317 N HN 0.149 nan 8.380 nan 0.000 0.423 318 L N 0.847 122.128 121.223 0.096 0.000 2.042 318 L HA -0.087 4.255 4.340 0.004 0.000 0.210 318 L C 1.953 178.926 176.870 0.172 0.000 1.076 318 L CA 1.244 56.151 54.840 0.111 0.000 0.749 318 L CB -0.492 41.632 42.059 0.107 0.000 0.893 318 L HN -0.072 nan 8.230 nan 0.000 0.432 319 V N -1.158 118.885 119.914 0.215 0.000 2.343 319 V HA -0.287 3.835 4.120 0.004 0.000 0.247 319 V C 2.744 179.030 176.094 0.321 0.000 1.051 319 V CA 1.886 64.385 62.300 0.332 0.000 1.036 319 V CB -0.817 31.157 31.823 0.252 0.000 0.654 319 V HN 0.632 nan 8.190 nan 0.000 0.451 320 S N -0.573 115.249 115.700 0.203 0.000 2.368 320 S HA -0.158 4.314 4.470 0.004 0.000 0.225 320 S C 1.985 176.670 174.600 0.143 0.000 1.030 320 S CA 1.756 60.057 58.200 0.170 0.000 0.999 320 S CB -0.160 63.109 63.200 0.115 0.000 0.844 320 S HN 0.325 nan 8.310 nan 0.000 0.459 321 V N 1.938 121.917 119.914 0.108 0.000 2.343 321 V HA -0.139 3.984 4.120 0.004 0.000 0.247 321 V C 2.219 178.330 176.094 0.027 0.000 1.051 321 V CA 1.899 64.236 62.300 0.061 0.000 1.036 321 V CB -0.583 31.265 31.823 0.042 0.000 0.654 321 V HN 0.508 nan 8.190 nan 0.000 0.451 322 I N 0.439 121.027 120.570 0.031 0.000 2.226 322 I HA -0.249 3.923 4.170 0.004 0.000 0.245 322 I C 2.426 178.441 176.117 -0.170 0.000 1.100 322 I CA 1.933 63.157 61.300 -0.125 0.000 1.374 322 I CB -0.563 37.342 38.000 -0.159 0.000 1.057 322 I HN 0.383 nan 8.210 nan 0.000 0.413 323 N N 1.333 120.083 118.700 0.083 0.000 2.069 323 N HA -0.277 4.465 4.740 0.004 0.000 0.191 323 N C 1.623 177.247 175.510 0.189 0.000 1.031 323 N CA 1.822 55.044 53.050 0.287 0.000 0.852 323 N CB -0.342 38.438 38.487 0.487 0.000 1.018 323 N HN 0.299 nan 8.380 nan 0.000 0.423 324 N N -0.011 118.762 118.700 0.122 0.000 2.270 324 N HA -0.087 4.655 4.740 0.004 0.000 0.181 324 N C 1.212 176.735 175.510 0.020 0.000 1.016 324 N CA 0.746 53.848 53.050 0.088 0.000 0.870 324 N CB 0.049 38.578 38.487 0.069 0.000 0.979 324 N HN 0.273 nan 8.380 nan 0.000 0.431 325 K N 0.607 120.986 120.400 -0.036 0.000 2.147 325 K HA -0.064 4.258 4.320 0.004 0.000 0.205 325 K C 2.120 178.666 176.600 -0.090 0.000 1.049 325 K CA 0.755 56.995 56.287 -0.077 0.000 0.936 325 K CB 0.006 32.428 32.500 -0.130 0.000 0.722 325 K HN 0.217 nan 8.250 nan 0.000 0.446 326 L N 0.382 121.510 121.223 -0.158 0.000 2.056 326 L HA -0.174 4.168 4.340 0.004 0.000 0.207 326 L C 2.362 179.159 176.870 -0.122 0.000 1.078 326 L CA 1.232 55.967 54.840 -0.175 0.000 0.749 326 L CB -0.694 40.979 42.059 -0.643 0.000 0.901 326 L HN 0.209 nan 8.230 nan 0.000 0.433 327 T N -0.486 114.069 114.554 0.002 0.000 2.652 327 T HA -0.220 4.133 4.350 0.004 0.000 0.267 327 T C 2.008 176.687 174.700 -0.036 0.000 1.039 327 T CA 1.392 63.527 62.100 0.059 0.000 1.153 327 T CB -0.202 68.745 68.868 0.131 0.000 0.863 327 T HN 0.291 nan 8.240 nan 0.000 0.428 328 R N 0.203 120.690 120.500 -0.021 0.000 2.115 328 R HA 0.034 4.376 4.340 0.004 0.000 0.230 328 R C 2.398 178.675 176.300 -0.039 0.000 1.111 328 R CA 0.748 56.832 56.100 -0.026 0.000 0.976 328 R CB -0.556 29.736 30.300 -0.013 0.000 0.870 328 R HN 0.239 nan 8.270 nan 0.000 0.445 329 L N 0.882 122.087 121.223 -0.030 0.000 2.046 329 L HA -0.156 4.186 4.340 0.004 0.000 0.208 329 L C 2.080 178.922 176.870 -0.047 0.000 1.077 329 L CA 1.580 56.425 54.840 0.009 0.000 0.747 329 L CB -0.352 41.787 42.059 0.134 0.000 0.896 329 L HN -0.115 nan 8.230 nan 0.000 0.432 330 V N 0.060 119.835 119.914 -0.230 0.000 2.287 330 V HA -0.318 3.804 4.120 0.004 0.000 0.248 330 V C 2.785 178.747 176.094 -0.221 0.000 1.053 330 V CA 1.747 63.783 62.300 -0.439 0.000 1.027 330 V CB -1.549 29.825 31.823 -0.749 0.000 0.646 330 V HN 0.611 nan 8.190 nan 0.000 0.447 331 A N -0.448 122.285 122.820 -0.144 0.000 1.858 331 A HA -0.259 4.063 4.320 0.004 0.000 0.216 331 A C 2.362 179.930 177.584 -0.026 0.000 1.190 331 A CA 2.190 54.184 52.037 -0.071 0.000 0.617 331 A CB -0.529 18.445 19.000 -0.045 0.000 0.827 331 A HN 0.485 nan 8.150 nan 0.000 0.443 332 K N 0.050 120.438 120.400 -0.019 0.000 2.097 332 K HA -0.134 4.188 4.320 0.004 0.000 0.206 332 K C 2.243 178.831 176.600 -0.019 0.000 1.049 332 K CA 1.630 57.927 56.287 0.016 0.000 0.933 332 K CB -0.132 32.371 32.500 0.005 0.000 0.717 332 K HN 0.656 nan 8.250 nan 0.000 0.442 333 S N -0.137 115.515 115.700 -0.080 0.000 2.496 333 S HA -0.032 4.440 4.470 0.004 0.000 0.224 333 S C 0.262 174.786 174.600 -0.125 0.000 0.996 333 S CA 0.629 58.729 58.200 -0.167 0.000 0.927 333 S CB -0.061 63.098 63.200 -0.069 0.000 0.774 333 S HN 0.367 nan 8.310 nan 0.000 0.524 334 E N -0.019 120.157 120.200 -0.040 0.000 2.971 334 E HA -0.159 4.193 4.350 0.004 0.000 0.278 334 E C 0.171 176.780 176.600 0.016 0.000 1.009 334 E CA 0.480 56.888 56.400 0.012 0.000 0.862 334 E CB -2.483 27.276 29.700 0.100 0.000 1.436 334 E HN 0.746 nan 8.360 nan 0.000 0.434 335 V N -2.099 117.818 119.914 0.006 0.000 3.083 335 V HA 0.526 4.648 4.120 0.004 0.000 0.306 335 V C 1.276 177.383 176.094 0.020 0.000 1.077 335 V CA 0.536 62.884 62.300 0.081 0.000 1.073 335 V CB 1.700 33.645 31.823 0.202 0.000 1.081 335 V HN 0.264 nan 8.190 nan 0.000 0.474 336 T N -1.877 112.725 114.554 0.080 0.000 3.058 336 T HA 0.109 4.461 4.350 0.004 0.000 0.278 336 T C 1.016 175.748 174.700 0.053 0.000 0.974 336 T CA 0.369 62.492 62.100 0.038 0.000 0.893 336 T CB -0.567 68.332 68.868 0.052 0.000 1.138 336 T HN 0.832 nan 8.240 nan 0.000 0.529 337 N N 1.544 120.290 118.700 0.078 0.000 2.467 337 N HA 0.035 4.777 4.740 0.004 0.000 0.184 337 N C 0.369 175.965 175.510 0.143 0.000 1.106 337 N CA -0.177 52.882 53.050 0.015 0.000 0.892 337 N CB 0.011 38.315 38.487 -0.304 0.000 0.969 337 N HN 0.809 nan 8.380 nan 0.000 0.454 338 W N 0.487 121.734 121.300 -0.088 0.000 3.213 338 W HA 0.545 5.209 4.660 0.006 0.000 0.318 338 W C -1.377 175.151 176.519 0.015 0.000 1.248 338 W CA -0.875 56.448 57.345 -0.037 0.000 1.187 338 W CB 0.117 29.552 29.460 -0.043 0.000 1.403 338 W HN -0.089 nan 8.180 nan 0.000 0.556 339 T N -0.422 114.132 114.554 0.000 0.000 2.916 339 T HA 0.557 4.909 4.350 0.004 0.000 0.292 339 T C -1.716 172.965 174.700 -0.033 0.000 1.055 339 T CA -0.583 61.418 62.100 -0.166 0.000 1.009 339 T CB 2.729 71.556 68.868 -0.068 0.000 1.118 339 T HN 0.733 nan 8.240 nan 0.000 0.497 340 H N 0.643 119.589 119.070 -0.207 0.000 2.852 340 H HA 0.419 4.977 4.556 0.004 0.000 0.274 340 H C 1.129 176.439 175.328 -0.031 0.000 1.321 340 H CA 0.006 56.031 56.048 -0.039 0.000 1.582 340 H CB 0.946 30.709 29.762 0.002 0.000 1.699 340 H HN 0.724 nan 8.280 nan 0.000 0.546 341 S N 1.928 117.551 115.700 -0.128 0.000 2.423 341 S HA 0.016 4.488 4.470 0.004 0.000 0.231 341 S C 2.010 176.584 174.600 -0.044 0.000 1.014 341 S CA 0.925 59.084 58.200 -0.069 0.000 0.965 341 S CB -0.070 63.091 63.200 -0.066 0.000 0.785 341 S HN 1.117 nan 8.310 nan 0.000 0.495 342 G N 1.213 109.903 108.800 -0.183 0.000 2.199 342 G HA2 -0.371 3.591 3.960 0.004 0.000 0.254 342 G HA3 -0.371 3.591 3.960 0.004 0.000 0.254 342 G C 0.799 175.687 174.900 -0.020 0.000 0.982 342 G CA 0.759 45.844 45.100 -0.026 0.000 0.632 342 G HN 0.642 nan 8.290 nan 0.000 0.529 343 K N 1.010 121.374 120.400 -0.059 0.000 1.991 343 K HA -0.072 4.250 4.320 0.004 0.000 0.212 343 K C 2.165 178.759 176.600 -0.011 0.000 1.049 343 K CA 2.383 58.656 56.287 -0.023 0.000 0.932 343 K CB -0.465 32.017 32.500 -0.030 0.000 0.717 343 K HN 0.531 nan 8.250 nan 0.000 0.441 344 E N -0.277 119.907 120.200 -0.028 0.000 2.070 344 E HA -0.206 4.146 4.350 0.004 0.000 0.197 344 E C 1.788 178.392 176.600 0.007 0.000 1.004 344 E CA 1.713 58.105 56.400 -0.012 0.000 0.805 344 E CB -0.061 29.629 29.700 -0.018 0.000 0.744 344 E HN 0.305 nan 8.360 nan 0.000 0.451 345 I N 0.868 121.462 120.570 0.040 0.000 2.406 345 I HA -0.163 4.009 4.170 0.004 0.000 0.249 345 I C 2.381 178.542 176.117 0.074 0.000 1.122 345 I CA 1.127 62.467 61.300 0.067 0.000 1.431 345 I CB -1.193 36.907 38.000 0.165 0.000 1.087 345 I HN 0.273 nan 8.210 nan 0.000 0.424 346 Q N 0.511 120.358 119.800 0.078 0.000 2.135 346 Q HA -0.223 4.119 4.340 0.004 0.000 0.204 346 Q C 1.725 177.749 176.000 0.039 0.000 0.981 346 Q CA 1.590 57.432 55.803 0.065 0.000 0.856 346 Q CB 0.008 28.781 28.738 0.058 0.000 0.902 346 Q HN 0.449 nan 8.270 nan 0.000 0.425 347 D N 0.204 120.619 120.400 0.025 0.000 2.123 347 D HA -0.123 4.520 4.640 0.004 0.000 0.200 347 D C 1.738 178.043 176.300 0.008 0.000 0.976 347 D CA 0.580 54.587 54.000 0.012 0.000 0.831 347 D CB -0.129 40.673 40.800 0.004 0.000 0.974 347 D HN 0.090 nan 8.370 nan 0.000 0.469 348 L N 0.690 121.916 121.223 0.006 0.000 2.042 348 L HA -0.085 4.258 4.340 0.004 0.000 0.210 348 L C 1.873 178.745 176.870 0.003 0.000 1.076 348 L CA 1.409 56.246 54.840 -0.005 0.000 0.749 348 L CB -0.514 41.533 42.059 -0.020 0.000 0.893 348 L HN 0.026 nan 8.230 nan 0.000 0.432 349 L N -1.256 119.979 121.223 0.020 0.000 2.622 349 L HA -0.001 4.341 4.340 0.004 0.000 0.233 349 L C 1.085 177.968 176.870 0.022 0.000 1.156 349 L CA -0.022 54.834 54.840 0.027 0.000 0.866 349 L CB -0.530 41.559 42.059 0.049 0.000 0.980 349 L HN 0.392 nan 8.230 nan 0.000 0.448 350 M N 0.000 119.610 119.600 0.016 0.000 2.572 350 M HA 0.000 4.482 4.480 0.004 0.000 0.227 350 M CA 0.000 55.308 55.300 0.013 0.000 0.988 350 M CB 0.000 32.608 32.600 0.014 0.000 1.302 350 M HN 0.000 nan 8.290 nan 0.000 0.411