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 3dj6_1_A DATA FIRST_RESID 141 DATA SEQUENCE WTLEDFDIGR PLGKGKFGNV YLARERQSKF ILALKVLFKT QLEKAGVEHQ DATA SEQUENCE LRREVEIQSH LRHPNILRLY GYFHDATRVY LILEYAPLGT VYRELQKLSR DATA SEQUENCE FDEQRTATYI TELANALSYC HSKRVIHRDI KPENLLLGSN GELKIADFGW DATA SEQUENCE XXXXXXXXXT TLCGTLDYLP PEMIEGRMHD EKVDLWSLGV LCYEFLVGMP DATA SEQUENCE PFEAHTYQET YRRISRVEFT FPDFVTEGAR DLISRLLKHN ASQRLTLAEV DATA SEQUENCE LEHPWIKANS S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 141 W HA 0.000 nan 4.660 nan 0.000 0.303 141 W C 0.000 176.058 176.519 -0.768 0.000 1.175 141 W CA 0.000 57.078 57.345 -0.444 0.000 1.226 141 W CB 0.000 29.246 29.460 -0.356 0.000 1.126 142 T N -1.089 113.152 114.554 -0.523 0.000 2.887 142 T HA 0.410 4.764 4.350 0.006 0.000 0.292 142 T C 0.182 174.628 174.700 -0.423 0.000 1.087 142 T CA -0.993 60.780 62.100 -0.544 0.000 1.009 142 T CB 1.784 70.531 68.868 -0.201 0.000 1.203 142 T HN 0.602 nan 8.240 nan 0.000 0.518 143 L N 0.240 121.400 121.223 -0.105 0.000 2.127 143 L HA -0.105 4.239 4.340 0.006 0.000 0.211 143 L C 2.110 179.035 176.870 0.093 0.000 1.089 143 L CA 1.843 56.725 54.840 0.071 0.000 0.757 143 L CB -0.424 41.636 42.059 0.002 0.000 0.899 143 L HN 0.788 nan 8.230 nan 0.000 0.434 144 E N -0.366 119.830 120.200 -0.006 0.000 2.418 144 E HA -0.156 4.198 4.350 0.006 0.000 0.197 144 E C 1.374 177.922 176.600 -0.087 0.000 1.026 144 E CA 0.518 56.902 56.400 -0.027 0.000 0.862 144 E CB -0.119 29.557 29.700 -0.040 0.000 0.799 144 E HN 0.412 nan 8.360 nan 0.000 0.518 145 D N -0.624 119.662 120.400 -0.190 0.000 2.363 145 D HA -0.008 4.635 4.640 0.006 0.000 0.220 145 D C -0.435 175.466 176.300 -0.664 0.000 0.994 145 D CA 0.545 54.283 54.000 -0.436 0.000 0.890 145 D CB 0.176 40.638 40.800 -0.564 0.000 0.906 145 D HN 0.121 nan 8.370 nan 0.000 0.530 146 F N 0.714 120.649 119.950 -0.024 0.000 2.551 146 F HA 0.269 4.799 4.527 0.006 0.000 0.316 146 F C 0.268 176.059 175.800 -0.016 0.000 1.089 146 F CA -1.199 56.791 58.000 -0.018 0.000 0.915 146 F CB 1.593 40.587 39.000 -0.009 0.000 1.186 146 F HN -0.385 nan 8.300 nan 0.000 0.456 147 D N 3.658 124.153 120.400 0.157 0.000 2.274 147 D HA 0.378 5.021 4.640 0.006 0.000 0.239 147 D C -0.167 176.184 176.300 0.085 0.000 1.104 147 D CA 0.040 54.091 54.000 0.086 0.000 0.840 147 D CB 1.796 42.623 40.800 0.045 0.000 1.100 147 D HN 0.316 nan 8.370 nan 0.000 0.477 148 I N 1.784 122.379 120.570 0.041 0.000 2.342 148 I HA 0.331 4.505 4.170 0.006 0.000 0.291 148 I C 1.291 177.405 176.117 -0.005 0.000 1.010 148 I CA -0.245 61.052 61.300 -0.005 0.000 1.308 148 I CB 1.628 39.557 38.000 -0.117 0.000 1.400 148 I HN 0.300 nan 8.210 nan 0.000 0.488 149 G N 5.582 114.403 108.800 0.035 0.000 3.019 149 G HA2 0.420 4.384 3.960 0.006 0.000 0.152 149 G HA3 0.420 4.384 3.960 0.006 0.000 0.152 149 G C -0.321 174.654 174.900 0.126 0.000 1.320 149 G CA -0.810 44.319 45.100 0.048 0.000 1.013 149 G HN 0.679 nan 8.290 nan 0.000 0.593 150 R N 0.684 121.248 120.500 0.107 0.000 2.594 150 R HA 0.348 4.692 4.340 0.006 0.000 0.272 150 R C -2.539 173.873 176.300 0.187 0.000 1.074 150 R CA -1.003 55.180 56.100 0.138 0.000 1.105 150 R CB 0.482 30.826 30.300 0.072 0.000 1.008 150 R HN 0.172 nan 8.270 nan 0.000 0.472 151 P HA 0.101 nan 4.420 nan 0.000 0.275 151 P C -0.800 176.481 177.300 -0.030 0.000 1.227 151 P CA -0.135 62.937 63.100 -0.046 0.000 0.781 151 P CB 0.759 32.414 31.700 -0.075 0.000 0.906 152 L N 1.650 122.835 121.223 -0.062 0.000 2.329 152 L HA 0.597 4.940 4.340 0.006 0.000 0.279 152 L C 1.370 178.299 176.870 0.099 0.000 1.014 152 L CA -0.327 54.551 54.840 0.064 0.000 0.814 152 L CB 1.392 43.532 42.059 0.136 0.000 1.257 152 L HN 0.732 nan 8.230 nan 0.000 0.424 153 G N 1.599 110.466 108.800 0.111 0.000 2.157 153 G HA2 -0.318 3.646 3.960 0.006 0.000 0.248 153 G HA3 -0.318 3.646 3.960 0.006 0.000 0.248 153 G C 0.611 175.437 174.900 -0.123 0.000 0.979 153 G CA 0.315 45.425 45.100 0.017 0.000 0.650 153 G HN 0.723 nan 8.290 nan 0.000 0.529 154 K N -1.783 118.578 120.400 -0.065 0.000 3.016 154 K HA -0.165 4.159 4.320 0.006 0.000 0.262 154 K C 1.698 178.232 176.600 -0.110 0.000 1.043 154 K CA 1.745 57.987 56.287 -0.074 0.000 0.761 154 K CB -1.425 31.035 32.500 -0.066 0.000 1.230 154 K HN 2.303 nan 8.250 nan 0.000 0.485 155 G N -0.553 108.176 108.800 -0.120 0.000 2.179 155 G HA2 -0.354 3.610 3.960 0.006 0.000 0.260 155 G HA3 -0.354 3.610 3.960 0.006 0.000 0.260 155 G C 0.764 175.560 174.900 -0.174 0.000 0.977 155 G CA 0.524 45.551 45.100 -0.121 0.000 0.641 155 G HN 0.275 nan 8.290 nan 0.000 0.533 156 K N -0.408 119.809 120.400 -0.305 0.000 2.280 156 K HA 0.080 4.404 4.320 0.006 0.000 0.202 156 K C 1.328 177.653 176.600 -0.459 0.000 1.047 156 K CA 1.057 57.069 56.287 -0.460 0.000 0.942 156 K CB -0.233 31.851 32.500 -0.693 0.000 0.739 156 K HN 0.517 nan 8.250 nan 0.000 0.457 157 F N 0.064 119.970 119.950 -0.073 0.000 2.639 157 F HA 0.285 4.816 4.527 0.006 0.000 0.302 157 F C 1.345 177.094 175.800 -0.085 0.000 1.097 157 F CA -0.072 57.889 58.000 -0.064 0.000 1.294 157 F CB 0.031 39.002 39.000 -0.049 0.000 1.027 157 F HN 0.125 nan 8.300 nan 0.000 0.550 158 G N 0.756 109.568 108.800 0.018 0.000 2.568 158 G HA2 -0.250 3.714 3.960 0.006 0.000 0.222 158 G HA3 -0.250 3.714 3.960 0.006 0.000 0.222 158 G C -0.266 174.576 174.900 -0.096 0.000 1.321 158 G CA -0.839 44.235 45.100 -0.044 0.000 0.893 158 G HN 0.185 nan 8.290 nan 0.000 0.569 159 N N 0.770 119.378 118.700 -0.152 0.000 2.508 159 N HA 0.378 5.122 4.740 0.006 0.000 0.253 159 N C -0.415 174.919 175.510 -0.294 0.000 1.145 159 N CA 0.184 53.099 53.050 -0.225 0.000 0.973 159 N CB 1.028 39.438 38.487 -0.127 0.000 1.305 159 N HN 0.478 nan 8.380 nan 0.000 0.506 160 V N 3.320 122.965 119.914 -0.449 0.000 2.604 160 V HA 0.463 4.587 4.120 0.006 0.000 0.305 160 V C -0.933 174.846 176.094 -0.524 0.000 1.043 160 V CA -0.721 61.404 62.300 -0.292 0.000 0.888 160 V CB 1.265 33.048 31.823 -0.066 0.000 0.995 160 V HN 0.381 nan 8.190 nan 0.000 0.429 161 Y N 2.885 123.194 120.300 0.015 0.000 2.477 161 Y HA 0.600 5.154 4.550 0.006 0.000 0.347 161 Y C -0.204 175.677 175.900 -0.032 0.000 0.981 161 Y CA -1.018 57.085 58.100 0.005 0.000 1.033 161 Y CB 1.898 40.364 38.460 0.010 0.000 1.245 161 Y HN 0.535 nan 8.280 nan 0.000 0.455 162 L N 3.027 124.296 121.223 0.076 0.000 2.455 162 L HA 0.574 4.917 4.340 0.006 0.000 0.272 162 L C -0.166 176.692 176.870 -0.020 0.000 1.174 162 L CA 0.468 55.254 54.840 -0.091 0.000 0.869 162 L CB -0.323 41.619 42.059 -0.194 0.000 1.130 162 L HN 0.765 nan 8.230 nan 0.000 0.474 163 A N 6.023 128.812 122.820 -0.052 0.000 2.566 163 A HA 0.842 5.166 4.320 0.006 0.000 0.292 163 A C -1.003 176.598 177.584 0.029 0.000 1.112 163 A CA -0.820 51.229 52.037 0.021 0.000 0.707 163 A CB 1.347 20.369 19.000 0.037 0.000 1.302 163 A HN 0.701 nan 8.150 nan 0.000 0.409 164 R N 1.151 121.713 120.500 0.104 0.000 2.532 164 R HA 0.333 4.677 4.340 0.006 0.000 0.297 164 R C -1.124 175.277 176.300 0.170 0.000 0.984 164 R CA -0.448 55.709 56.100 0.096 0.000 0.884 164 R CB 1.448 31.766 30.300 0.030 0.000 1.182 164 R HN 0.787 nan 8.270 nan 0.000 0.442 165 E N 4.020 124.317 120.200 0.162 0.000 2.299 165 E HA 0.006 4.359 4.350 0.006 0.000 0.272 165 E C 0.345 176.921 176.600 -0.040 0.000 1.043 165 E CA 0.238 56.621 56.400 -0.029 0.000 0.895 165 E CB 0.740 30.428 29.700 -0.019 0.000 1.011 165 E HN 0.596 nan 8.360 nan 0.000 0.432 166 R N 2.942 123.377 120.500 -0.109 0.000 2.096 166 R HA -0.197 4.147 4.340 0.006 0.000 0.235 166 R C 1.942 178.219 176.300 -0.039 0.000 1.127 166 R CA 1.602 57.667 56.100 -0.058 0.000 0.968 166 R CB 0.085 30.340 30.300 -0.076 0.000 0.861 166 R HN 0.537 nan 8.270 nan 0.000 0.440 167 Q N -0.468 119.305 119.800 -0.046 0.000 2.212 167 Q HA -0.026 4.318 4.340 0.006 0.000 0.199 167 Q C 1.979 177.976 176.000 -0.006 0.000 0.950 167 Q CA 1.563 57.348 55.803 -0.031 0.000 0.863 167 Q CB 0.447 29.157 28.738 -0.047 0.000 0.944 167 Q HN 0.310 nan 8.270 nan 0.000 0.465 168 S N -0.577 115.134 115.700 0.018 0.000 2.517 168 S HA 0.139 4.612 4.470 0.006 0.000 0.214 168 S C 0.502 175.150 174.600 0.080 0.000 0.991 168 S CA -0.112 58.115 58.200 0.044 0.000 0.906 168 S CB 0.245 63.475 63.200 0.049 0.000 0.789 168 S HN 0.228 nan 8.310 nan 0.000 0.513 169 K N -0.263 120.179 120.400 0.070 0.000 3.341 169 K HA -0.195 4.129 4.320 0.006 0.000 0.305 169 K C -0.440 176.223 176.600 0.104 0.000 1.270 169 K CA 0.685 57.011 56.287 0.066 0.000 0.897 169 K CB -2.305 30.220 32.500 0.042 0.000 1.264 169 K HN 0.536 nan 8.250 nan 0.000 0.468 170 F N 1.822 121.763 119.950 -0.016 0.000 2.495 170 F HA 0.245 4.776 4.527 0.006 0.000 0.365 170 F C 0.751 176.551 175.800 0.000 0.000 1.090 170 F CA -0.397 57.593 58.000 -0.018 0.000 1.235 170 F CB 0.446 39.412 39.000 -0.058 0.000 1.119 170 F HN -0.043 nan 8.300 nan 0.000 0.562 171 I N 7.385 127.601 120.570 -0.590 0.000 2.395 171 I HA 0.296 4.469 4.170 0.006 0.000 0.289 171 I C -0.586 175.282 176.117 -0.415 0.000 1.023 171 I CA -0.329 60.734 61.300 -0.394 0.000 1.350 171 I CB 0.826 38.644 38.000 -0.303 0.000 1.409 171 I HN 0.563 nan 8.210 nan 0.000 0.507 172 L N 4.544 125.693 121.223 -0.124 0.000 2.669 172 L HA 0.989 5.333 4.340 0.006 0.000 0.255 172 L C -0.956 175.942 176.870 0.046 0.000 1.123 172 L CA -0.901 53.986 54.840 0.078 0.000 0.941 172 L CB 1.412 43.605 42.059 0.223 0.000 1.552 172 L HN 0.449 nan 8.230 nan 0.000 0.394 173 A N 0.759 123.651 122.820 0.120 0.000 2.318 173 A HA 0.833 5.157 4.320 0.006 0.000 0.324 173 A C -1.314 176.283 177.584 0.022 0.000 1.170 173 A CA -0.379 51.699 52.037 0.069 0.000 0.810 173 A CB 1.161 20.230 19.000 0.116 0.000 1.198 173 A HN 0.765 nan 8.150 nan 0.000 0.484 174 L N 2.015 123.245 121.223 0.012 0.000 2.287 174 L HA 0.522 4.865 4.340 0.006 0.000 0.287 174 L C 0.016 176.918 176.870 0.053 0.000 1.022 174 L CA -0.155 54.672 54.840 -0.021 0.000 0.814 174 L CB 1.280 43.290 42.059 -0.082 0.000 1.217 174 L HN 0.695 nan 8.230 nan 0.000 0.420 175 K N 4.128 124.525 120.400 -0.005 0.000 2.213 175 K HA 0.601 4.924 4.320 0.006 0.000 0.270 175 K C -1.501 175.046 176.600 -0.088 0.000 1.002 175 K CA -0.647 55.618 56.287 -0.036 0.000 0.868 175 K CB 1.283 33.746 32.500 -0.061 0.000 1.093 175 K HN 0.466 nan 8.250 nan 0.000 0.454 176 V N 6.537 126.376 119.914 -0.124 0.000 2.370 176 V HA 0.324 4.448 4.120 0.006 0.000 0.279 176 V C -0.278 175.497 176.094 -0.532 0.000 1.029 176 V CA -0.785 61.321 62.300 -0.324 0.000 0.870 176 V CB 0.973 32.679 31.823 -0.195 0.000 0.984 176 V HN 0.686 nan 8.190 nan 0.000 0.451 177 L N 5.366 126.271 121.223 -0.530 0.000 2.307 177 L HA 0.583 4.927 4.340 0.006 0.000 0.284 177 L C -0.598 176.013 176.870 -0.431 0.000 1.023 177 L CA -0.303 54.255 54.840 -0.469 0.000 0.810 177 L CB 1.421 43.325 42.059 -0.258 0.000 1.231 177 L HN 0.459 nan 8.230 nan 0.000 0.423 178 F N 2.089 121.981 119.950 -0.098 0.000 2.424 178 F HA 0.221 4.752 4.527 0.006 0.000 0.356 178 F C 1.347 177.111 175.800 -0.059 0.000 1.110 178 F CA -0.611 57.342 58.000 -0.078 0.000 1.161 178 F CB 1.089 40.062 39.000 -0.044 0.000 1.115 178 F HN 0.481 nan 8.300 nan 0.000 0.507 179 K N 0.723 121.200 120.400 0.128 0.000 2.113 179 K HA -0.183 4.140 4.320 0.006 0.000 0.208 179 K C 2.262 178.904 176.600 0.070 0.000 1.047 179 K CA 1.683 58.009 56.287 0.065 0.000 0.928 179 K CB -0.218 32.313 32.500 0.053 0.000 0.716 179 K HN 0.696 nan 8.250 nan 0.000 0.446 180 T N 0.203 114.808 114.554 0.085 0.000 2.759 180 T HA -0.178 4.176 4.350 0.006 0.000 0.269 180 T C 1.732 176.467 174.700 0.058 0.000 1.042 180 T CA 1.462 63.594 62.100 0.053 0.000 1.140 180 T CB -0.045 68.836 68.868 0.021 0.000 0.864 180 T HN 0.292 nan 8.240 nan 0.000 0.455 181 Q N -0.076 119.781 119.800 0.096 0.000 2.083 181 Q HA 0.065 4.408 4.340 0.006 0.000 0.198 181 Q C 2.510 178.542 176.000 0.053 0.000 0.969 181 Q CA 1.127 56.978 55.803 0.080 0.000 0.838 181 Q CB -0.211 28.601 28.738 0.123 0.000 0.900 181 Q HN 0.485 nan 8.270 nan 0.000 0.436 182 L N 0.622 121.874 121.223 0.049 0.000 2.012 182 L HA -0.224 4.119 4.340 0.006 0.000 0.210 182 L C 2.181 179.073 176.870 0.037 0.000 1.073 182 L CA 1.379 56.239 54.840 0.033 0.000 0.748 182 L CB -0.348 41.719 42.059 0.014 0.000 0.891 182 L HN 0.237 nan 8.230 nan 0.000 0.431 183 E N 0.042 120.264 120.200 0.036 0.000 2.072 183 E HA -0.207 4.146 4.350 0.006 0.000 0.191 183 E C 2.173 178.789 176.600 0.026 0.000 0.985 183 E CA 1.042 57.461 56.400 0.033 0.000 0.801 183 E CB 0.056 29.774 29.700 0.030 0.000 0.750 183 E HN 0.371 nan 8.360 nan 0.000 0.452 184 K N -0.008 120.407 120.400 0.025 0.000 2.283 184 K HA -0.026 4.298 4.320 0.006 0.000 0.202 184 K C 1.835 178.446 176.600 0.018 0.000 1.048 184 K CA 0.896 57.193 56.287 0.017 0.000 0.948 184 K CB 0.132 32.641 32.500 0.015 0.000 0.742 184 K HN 0.037 nan 8.250 nan 0.000 0.458 185 A N 0.250 123.086 122.820 0.027 0.000 2.195 185 A HA 0.200 4.524 4.320 0.006 0.000 0.210 185 A C 1.404 179.011 177.584 0.038 0.000 1.165 185 A CA 0.753 52.812 52.037 0.036 0.000 0.806 185 A CB -0.077 18.953 19.000 0.050 0.000 0.847 185 A HN 0.354 nan 8.150 nan 0.000 0.482 186 G N -0.772 108.047 108.800 0.031 0.000 2.160 186 G HA2 -0.236 3.728 3.960 0.006 0.000 0.251 186 G HA3 -0.236 3.728 3.960 0.006 0.000 0.251 186 G C 0.833 175.755 174.900 0.036 0.000 1.008 186 G CA 0.942 46.056 45.100 0.023 0.000 0.724 186 G HN 1.581 nan 8.290 nan 0.000 0.514 187 V N -2.877 117.068 119.914 0.052 0.000 3.542 187 V HA 0.408 4.532 4.120 0.006 0.000 0.296 187 V C 1.890 178.020 176.094 0.061 0.000 1.364 187 V CA 1.292 63.627 62.300 0.059 0.000 1.118 187 V CB 0.186 32.053 31.823 0.073 0.000 0.972 187 V HN 0.314 nan 8.190 nan 0.000 0.430 188 E N 0.653 120.901 120.200 0.081 0.000 2.070 188 E HA -0.210 4.144 4.350 0.006 0.000 0.197 188 E C 2.082 178.715 176.600 0.055 0.000 1.004 188 E CA 2.307 58.747 56.400 0.067 0.000 0.805 188 E CB -0.530 29.232 29.700 0.104 0.000 0.744 188 E HN 0.778 nan 8.360 nan 0.000 0.451 189 H N -0.617 118.436 119.070 -0.028 0.000 2.395 189 H HA -0.040 4.519 4.556 0.006 0.000 0.299 189 H C 2.089 177.396 175.328 -0.035 0.000 1.070 189 H CA 1.280 57.311 56.048 -0.029 0.000 1.356 189 H CB 0.241 29.991 29.762 -0.020 0.000 1.401 189 H HN 0.101 nan 8.280 nan 0.000 0.524 190 Q N 1.432 121.285 119.800 0.088 0.000 2.119 190 Q HA -0.110 4.234 4.340 0.006 0.000 0.201 190 Q C 2.355 178.345 176.000 -0.018 0.000 0.972 190 Q CA 0.887 56.703 55.803 0.022 0.000 0.847 190 Q CB -0.380 28.364 28.738 0.010 0.000 0.903 190 Q HN 0.342 nan 8.270 nan 0.000 0.433 191 L N 0.488 121.695 121.223 -0.026 0.000 2.012 191 L HA -0.161 4.182 4.340 0.006 0.000 0.210 191 L C 2.400 179.191 176.870 -0.133 0.000 1.073 191 L CA 2.282 57.077 54.840 -0.074 0.000 0.748 191 L CB -0.671 41.342 42.059 -0.077 0.000 0.891 191 L HN 0.261 nan 8.230 nan 0.000 0.431 192 R N -0.699 119.721 120.500 -0.132 0.000 2.083 192 R HA -0.180 4.164 4.340 0.006 0.000 0.237 192 R C 2.501 178.735 176.300 -0.110 0.000 1.137 192 R CA 1.762 57.766 56.100 -0.160 0.000 0.951 192 R CB -0.231 29.977 30.300 -0.154 0.000 0.851 192 R HN 0.363 nan 8.270 nan 0.000 0.434 193 R N 0.164 120.624 120.500 -0.065 0.000 2.091 193 R HA -0.138 4.205 4.340 0.006 0.000 0.238 193 R C 2.254 178.524 176.300 -0.050 0.000 1.136 193 R CA 2.021 58.096 56.100 -0.040 0.000 0.959 193 R CB -0.143 30.145 30.300 -0.020 0.000 0.856 193 R HN 0.442 nan 8.270 nan 0.000 0.437 194 E N -0.043 120.117 120.200 -0.067 0.000 2.072 194 E HA -0.144 4.209 4.350 0.006 0.000 0.191 194 E C 2.067 178.606 176.600 -0.101 0.000 0.985 194 E CA 1.555 57.912 56.400 -0.072 0.000 0.801 194 E CB 0.032 29.696 29.700 -0.059 0.000 0.750 194 E HN 0.280 nan 8.360 nan 0.000 0.452 195 V N -0.827 118.992 119.914 -0.158 0.000 2.667 195 V HA -0.151 3.973 4.120 0.006 0.000 0.252 195 V C 1.785 177.861 176.094 -0.030 0.000 1.065 195 V CA 1.442 63.620 62.300 -0.203 0.000 1.083 195 V CB -0.432 31.073 31.823 -0.531 0.000 0.692 195 V HN 0.091 nan 8.190 nan 0.000 0.468 196 E N 0.745 120.948 120.200 0.004 0.000 2.051 196 E HA -0.134 4.220 4.350 0.006 0.000 0.192 196 E C 2.147 178.840 176.600 0.155 0.000 0.991 196 E CA 2.018 58.512 56.400 0.156 0.000 0.799 196 E CB -0.305 29.449 29.700 0.090 0.000 0.748 196 E HN 0.674 nan 8.360 nan 0.000 0.449 197 I N 1.068 121.664 120.570 0.043 0.000 2.179 197 I HA -0.314 3.859 4.170 0.006 0.000 0.242 197 I C 2.512 178.670 176.117 0.067 0.000 1.088 197 I CA 1.267 62.580 61.300 0.022 0.000 1.357 197 I CB -0.269 37.717 38.000 -0.023 0.000 1.051 197 I HN 0.107 nan 8.210 nan 0.000 0.409 198 Q N 0.396 120.199 119.800 0.005 0.000 2.124 198 Q HA -0.200 4.144 4.340 0.006 0.000 0.202 198 Q C 2.356 178.382 176.000 0.044 0.000 0.977 198 Q CA 2.030 57.803 55.803 -0.051 0.000 0.850 198 Q CB -0.272 28.346 28.738 -0.199 0.000 0.901 198 Q HN 0.626 nan 8.270 nan 0.000 0.429 199 S N -0.272 115.516 115.700 0.147 0.000 2.469 199 S HA -0.146 4.328 4.470 0.006 0.000 0.238 199 S C 1.341 175.968 174.600 0.045 0.000 0.998 199 S CA 0.831 59.120 58.200 0.148 0.000 0.957 199 S CB -0.266 63.092 63.200 0.263 0.000 0.764 199 S HN 0.442 nan 8.310 nan 0.000 0.514 200 H N 0.208 119.323 119.070 0.076 0.000 2.622 200 H HA 0.390 4.950 4.556 0.007 0.000 0.269 200 H C 0.170 175.552 175.328 0.089 0.000 0.977 200 H CA -0.176 55.918 56.048 0.077 0.000 1.179 200 H CB 0.305 30.107 29.762 0.066 0.000 1.458 200 H HN 0.378 nan 8.280 nan 0.000 0.531 201 L N 1.662 122.995 121.223 0.183 0.000 2.371 201 L HA 0.323 4.666 4.340 0.006 0.000 0.272 201 L C 0.368 177.330 176.870 0.153 0.000 1.124 201 L CA 0.043 55.010 54.840 0.211 0.000 0.816 201 L CB 0.898 43.077 42.059 0.199 0.000 1.129 201 L HN -0.069 nan 8.230 nan 0.000 0.448 202 R N 1.515 122.120 120.500 0.174 0.000 2.510 202 R HA 0.460 4.804 4.340 0.006 0.000 0.294 202 R C -1.543 174.734 176.300 -0.038 0.000 1.056 202 R CA -0.914 55.224 56.100 0.063 0.000 0.918 202 R CB 2.004 32.334 30.300 0.050 0.000 1.187 202 R HN 0.651 nan 8.270 nan 0.000 0.437 203 H N 3.084 122.041 119.070 -0.188 0.000 3.087 203 H HA 0.214 4.774 4.556 0.006 0.000 0.348 203 H C -1.915 173.318 175.328 -0.159 0.000 1.092 203 H CA -1.333 54.524 56.048 -0.317 0.000 1.285 203 H CB 2.211 31.605 29.762 -0.614 0.000 1.875 203 H HN 0.275 nan 8.280 nan 0.000 0.512 204 P HA -0.091 nan 4.420 nan 0.000 0.225 204 P C -0.018 177.306 177.300 0.041 0.000 1.148 204 P CA 0.939 63.976 63.100 -0.105 0.000 0.779 204 P CB 0.477 32.070 31.700 -0.179 0.000 0.780 205 N N -0.369 118.488 118.700 0.261 0.000 2.234 205 N HA 0.222 4.966 4.740 0.006 0.000 0.227 205 N C 0.201 175.786 175.510 0.125 0.000 1.151 205 N CA 0.019 53.185 53.050 0.195 0.000 0.865 205 N CB 1.049 39.657 38.487 0.201 0.000 1.066 205 N HN 0.279 nan 8.380 nan 0.000 0.515 206 I N 1.178 121.830 120.570 0.136 0.000 2.498 206 I HA 0.209 4.382 4.170 0.006 0.000 0.290 206 I C -0.359 175.810 176.117 0.087 0.000 1.032 206 I CA -1.014 60.356 61.300 0.117 0.000 1.073 206 I CB 2.484 40.561 38.000 0.128 0.000 1.251 206 I HN -0.188 nan 8.210 nan 0.000 0.426 207 L N 6.716 128.006 121.223 0.111 0.000 2.499 207 L HA 0.150 4.494 4.340 0.006 0.000 0.273 207 L C 0.523 177.355 176.870 -0.064 0.000 1.195 207 L CA 0.615 55.467 54.840 0.021 0.000 0.882 207 L CB 0.128 42.207 42.059 0.033 0.000 1.133 207 L HN 0.557 nan 8.230 nan 0.000 0.483 208 R N 4.058 124.455 120.500 -0.171 0.000 2.357 208 R HA 0.387 4.730 4.340 0.006 0.000 0.296 208 R C -1.077 174.984 176.300 -0.398 0.000 1.052 208 R CA -0.804 55.123 56.100 -0.288 0.000 0.988 208 R CB 0.779 30.855 30.300 -0.373 0.000 1.025 208 R HN 0.629 nan 8.270 nan 0.000 0.469 209 L N 5.538 126.594 121.223 -0.279 0.000 2.255 209 L HA 0.212 4.556 4.340 0.006 0.000 0.289 209 L C -0.431 176.377 176.870 -0.104 0.000 1.046 209 L CA 0.091 54.822 54.840 -0.181 0.000 0.816 209 L CB 0.854 42.861 42.059 -0.087 0.000 1.197 209 L HN 0.742 nan 8.230 nan 0.000 0.427 210 Y N 4.203 124.540 120.300 0.062 0.000 2.314 210 Y HA 0.333 4.887 4.550 0.006 0.000 0.293 210 Y C 1.544 177.502 175.900 0.097 0.000 1.129 210 Y CA 0.529 58.668 58.100 0.065 0.000 1.201 210 Y CB 0.177 38.664 38.460 0.044 0.000 0.999 210 Y HN 0.731 nan 8.280 nan 0.000 0.541 211 G N -1.443 107.519 108.800 0.270 0.000 2.315 211 G HA2 0.388 4.352 3.960 0.006 0.000 0.294 211 G HA3 0.388 4.352 3.960 0.006 0.000 0.294 211 G C -2.172 172.931 174.900 0.339 0.000 1.300 211 G CA -0.533 44.719 45.100 0.254 0.000 0.843 211 G HN 0.094 nan 8.290 nan 0.000 0.527 212 Y N -1.788 118.701 120.300 0.315 0.000 2.624 212 Y HA 0.835 5.388 4.550 0.006 0.000 0.334 212 Y C -0.908 175.289 175.900 0.494 0.000 1.155 212 Y CA -1.938 56.333 58.100 0.285 0.000 1.046 212 Y CB 1.122 39.664 38.460 0.136 0.000 1.316 212 Y HN 1.421 nan 8.280 nan 0.000 0.457 213 F N -0.932 119.283 119.950 0.442 0.000 2.745 213 F HA 0.878 5.409 4.527 0.006 0.000 0.316 213 F C -1.335 174.767 175.800 0.503 0.000 1.155 213 F CA -1.228 56.998 58.000 0.378 0.000 0.937 213 F CB 1.736 40.896 39.000 0.268 0.000 1.361 213 F HN 0.897 nan 8.300 nan 0.000 0.472 214 H N -1.564 117.796 119.070 0.483 0.000 3.008 214 H HA 0.779 5.339 4.556 0.006 0.000 0.354 214 H C -1.886 173.697 175.328 0.426 0.000 1.252 214 H CA -0.649 55.615 56.048 0.360 0.000 1.117 214 H CB 2.064 31.952 29.762 0.210 0.000 1.857 214 H HN 0.765 nan 8.280 nan 0.000 0.547 215 D N 0.684 121.364 120.400 0.466 0.000 2.808 215 D HA 0.426 5.070 4.640 0.006 0.000 0.249 215 D C 1.314 177.816 176.300 0.335 0.000 1.151 215 D CA -0.421 53.787 54.000 0.346 0.000 1.089 215 D CB 0.052 41.065 40.800 0.355 0.000 1.295 215 D HN 0.669 nan 8.370 nan 0.000 0.631 216 A N -1.029 121.933 122.820 0.236 0.000 1.933 216 A HA 0.003 4.327 4.320 0.006 0.000 0.218 216 A C 1.787 179.462 177.584 0.152 0.000 1.175 216 A CA 2.842 54.988 52.037 0.181 0.000 0.628 216 A CB -1.088 17.991 19.000 0.133 0.000 0.814 216 A HN 0.745 nan 8.150 nan 0.000 0.444 217 T N -4.966 109.680 114.554 0.153 0.000 3.058 217 T HA 0.452 4.805 4.350 0.006 0.000 0.278 217 T C 0.438 175.207 174.700 0.115 0.000 0.974 217 T CA -0.419 61.752 62.100 0.118 0.000 0.893 217 T CB 0.215 69.141 68.868 0.098 0.000 1.138 217 T HN 0.341 nan 8.240 nan 0.000 0.529 218 R N 0.195 120.743 120.500 0.080 0.000 2.771 218 R HA 0.763 5.106 4.340 0.006 0.000 0.274 218 R C -1.763 174.410 176.300 -0.211 0.000 0.987 218 R CA -0.797 55.223 56.100 -0.133 0.000 0.908 218 R CB 2.795 32.864 30.300 -0.385 0.000 1.213 218 R HN 0.049 nan 8.270 nan 0.000 0.468 219 V N 2.500 122.202 119.914 -0.352 0.000 2.513 219 V HA 0.456 4.580 4.120 0.006 0.000 0.299 219 V C -1.219 174.548 176.094 -0.545 0.000 1.035 219 V CA -0.749 61.388 62.300 -0.272 0.000 0.889 219 V CB 1.401 33.144 31.823 -0.133 0.000 0.988 219 V HN 0.590 nan 8.190 nan 0.000 0.440 220 Y N 4.324 124.394 120.300 -0.384 0.000 2.350 220 Y HA 0.645 5.199 4.550 0.006 0.000 0.338 220 Y C -0.441 175.226 175.900 -0.387 0.000 0.961 220 Y CA -0.936 56.820 58.100 -0.572 0.000 1.100 220 Y CB 1.678 39.351 38.460 -1.311 0.000 1.179 220 Y HN 0.350 nan 8.280 nan 0.000 0.454 221 L N 4.925 126.091 121.223 -0.095 0.000 2.282 221 L HA 0.459 4.803 4.340 0.006 0.000 0.288 221 L C -0.425 176.434 176.870 -0.018 0.000 1.033 221 L CA -0.886 53.946 54.840 -0.012 0.000 0.807 221 L CB 1.028 43.064 42.059 -0.038 0.000 1.209 221 L HN 0.539 nan 8.230 nan 0.000 0.423 222 I N 5.347 125.943 120.570 0.043 0.000 2.291 222 I HA 0.304 4.478 4.170 0.006 0.000 0.292 222 I C -0.349 175.844 176.117 0.127 0.000 1.064 222 I CA -0.038 61.281 61.300 0.031 0.000 1.269 222 I CB 0.237 38.231 38.000 -0.009 0.000 1.418 222 I HN 0.319 nan 8.210 nan 0.000 0.485 223 L N 5.408 126.690 121.223 0.098 0.000 2.334 223 L HA 0.445 4.788 4.340 0.006 0.000 0.273 223 L C 0.440 177.381 176.870 0.118 0.000 1.013 223 L CA -0.845 54.004 54.840 0.014 0.000 0.816 223 L CB 1.770 43.815 42.059 -0.023 0.000 1.278 223 L HN 0.554 nan 8.230 nan 0.000 0.431 224 E N 1.495 121.619 120.200 -0.127 0.000 2.465 224 E HA -0.089 4.265 4.350 0.006 0.000 0.260 224 E C -1.446 175.239 176.600 0.142 0.000 0.980 224 E CA -0.014 56.431 56.400 0.075 0.000 0.927 224 E CB 0.555 30.177 29.700 -0.129 0.000 0.934 224 E HN 0.440 nan 8.360 nan 0.000 0.459 225 Y N 3.312 123.653 120.300 0.068 0.000 2.327 225 Y HA 0.417 4.970 4.550 0.006 0.000 0.336 225 Y C -0.522 175.373 175.900 -0.008 0.000 1.035 225 Y CA -0.784 57.317 58.100 0.001 0.000 1.165 225 Y CB 0.937 39.384 38.460 -0.021 0.000 1.181 225 Y HN 0.562 nan 8.280 nan 0.000 0.494 226 A N 9.026 131.508 122.820 -0.564 0.000 2.391 226 A HA 0.364 4.687 4.320 0.006 0.000 0.316 226 A C -2.119 174.962 177.584 -0.839 0.000 1.381 226 A CA -1.605 50.122 52.037 -0.517 0.000 0.998 226 A CB 0.050 18.880 19.000 -0.285 0.000 1.147 226 A HN 0.756 nan 8.150 nan 0.000 0.545 227 P HA -0.064 nan 4.420 nan 0.000 0.223 227 P C 0.791 177.961 177.300 -0.215 0.000 1.151 227 P CA 0.619 63.410 63.100 -0.516 0.000 0.787 227 P CB 0.208 31.824 31.700 -0.140 0.000 0.788 228 L N -1.626 119.495 121.223 -0.171 0.000 2.591 228 L HA 0.323 4.667 4.340 0.006 0.000 0.228 228 L C 1.436 178.275 176.870 -0.051 0.000 1.133 228 L CA 0.724 55.518 54.840 -0.077 0.000 0.880 228 L CB -1.253 40.771 42.059 -0.060 0.000 1.033 228 L HN 0.092 nan 8.230 nan 0.000 0.450 229 G N -0.521 108.231 108.800 -0.080 0.000 2.593 229 G HA2 -0.274 3.690 3.960 0.006 0.000 0.237 229 G HA3 -0.274 3.690 3.960 0.006 0.000 0.237 229 G C 0.109 175.024 174.900 0.024 0.000 1.312 229 G CA -0.182 44.918 45.100 0.000 0.000 0.896 229 G HN 0.393 nan 8.290 nan 0.000 0.574 230 T N -2.187 112.429 114.554 0.103 0.000 2.913 230 T HA 0.574 4.928 4.350 0.006 0.000 0.287 230 T C 1.590 176.360 174.700 0.117 0.000 1.008 230 T CA 0.268 62.450 62.100 0.136 0.000 1.067 230 T CB 1.702 70.716 68.868 0.243 0.000 0.996 230 T HN 1.326 nan 8.240 nan 0.000 0.513 231 V N 1.509 121.478 119.914 0.092 0.000 2.490 231 V HA -0.124 4.000 4.120 0.006 0.000 0.250 231 V C 2.053 178.302 176.094 0.258 0.000 1.061 231 V CA 1.771 64.132 62.300 0.102 0.000 1.064 231 V CB -1.473 30.345 31.823 -0.008 0.000 0.670 231 V HN 0.936 nan 8.190 nan 0.000 0.461 232 Y N 1.485 121.869 120.300 0.141 0.000 2.081 232 Y HA -0.309 4.244 4.550 0.006 0.000 0.280 232 Y C 2.807 178.772 175.900 0.109 0.000 1.163 232 Y CA 2.420 60.593 58.100 0.122 0.000 1.135 232 Y CB -0.311 38.199 38.460 0.083 0.000 0.970 232 Y HN 0.081 nan 8.280 nan 0.000 0.498 233 R N 0.399 120.972 120.500 0.122 0.000 2.091 233 R HA -0.233 4.111 4.340 0.006 0.000 0.238 233 R C 2.376 178.685 176.300 0.014 0.000 1.136 233 R CA 1.975 58.087 56.100 0.020 0.000 0.959 233 R CB -0.432 29.938 30.300 0.116 0.000 0.856 233 R HN 0.593 nan 8.270 nan 0.000 0.437 234 E N 0.082 120.345 120.200 0.104 0.000 2.077 234 E HA -0.212 4.141 4.350 0.006 0.000 0.193 234 E C 1.961 178.734 176.600 0.289 0.000 0.989 234 E CA 1.051 57.559 56.400 0.179 0.000 0.800 234 E CB -0.043 29.767 29.700 0.184 0.000 0.746 234 E HN 0.248 nan 8.360 nan 0.000 0.452 235 L N 1.172 122.537 121.223 0.238 0.000 2.083 235 L HA -0.180 4.164 4.340 0.006 0.000 0.209 235 L C 2.327 179.117 176.870 -0.134 0.000 1.083 235 L CA 1.757 56.553 54.840 -0.073 0.000 0.752 235 L CB -0.419 41.502 42.059 -0.230 0.000 0.899 235 L HN 0.173 nan 8.230 nan 0.000 0.433 236 Q N -0.704 118.973 119.800 -0.206 0.000 2.096 236 Q HA -0.291 4.052 4.340 0.006 0.000 0.204 236 Q C 2.270 178.220 176.000 -0.084 0.000 0.982 236 Q CA 2.156 57.834 55.803 -0.208 0.000 0.850 236 Q CB -0.070 28.480 28.738 -0.313 0.000 0.901 236 Q HN 0.503 nan 8.270 nan 0.000 0.422 237 K N 0.022 120.405 120.400 -0.029 0.000 2.025 237 K HA -0.117 4.207 4.320 0.006 0.000 0.207 237 K C 1.619 178.234 176.600 0.024 0.000 1.049 237 K CA 1.126 57.418 56.287 0.009 0.000 0.933 237 K CB 0.044 32.565 32.500 0.034 0.000 0.714 237 K HN 0.201 nan 8.250 nan 0.000 0.438 238 L N 0.146 121.409 121.223 0.066 0.000 2.529 238 L HA 0.116 4.459 4.340 0.006 0.000 0.223 238 L C 0.983 177.860 176.870 0.011 0.000 1.113 238 L CA 0.234 55.119 54.840 0.076 0.000 0.861 238 L CB 0.199 42.383 42.059 0.208 0.000 1.012 238 L HN 0.252 nan 8.230 nan 0.000 0.461 239 S N -0.113 115.563 115.700 -0.039 0.000 1.619 239 S HA -0.279 4.195 4.470 0.006 0.000 0.235 239 S C 0.577 175.096 174.600 -0.135 0.000 0.805 239 S CA 2.042 60.194 58.200 -0.079 0.000 1.403 239 S CB -0.621 62.545 63.200 -0.057 0.000 1.782 239 S HN 0.731 nan 8.310 nan 0.000 0.524 240 R N -0.137 120.290 120.500 -0.122 0.000 2.734 240 R HA 0.710 5.054 4.340 0.006 0.000 0.271 240 R C -1.748 174.558 176.300 0.010 0.000 1.021 240 R CA -0.936 55.057 56.100 -0.178 0.000 0.893 240 R CB 0.570 30.801 30.300 -0.115 0.000 1.244 240 R HN 0.112 nan 8.270 nan 0.000 0.464 241 F N 1.183 121.159 119.950 0.044 0.000 2.425 241 F HA 0.257 4.787 4.527 0.006 0.000 0.331 241 F C 0.575 176.385 175.800 0.017 0.000 1.085 241 F CA -1.281 56.725 58.000 0.010 0.000 1.028 241 F CB 0.952 39.955 39.000 0.005 0.000 1.177 241 F HN 0.645 nan 8.300 nan 0.000 0.487 242 D N 0.281 120.785 120.400 0.174 0.000 2.384 242 D HA 0.048 4.692 4.640 0.006 0.000 0.244 242 D C 0.657 177.032 176.300 0.125 0.000 1.251 242 D CA -0.229 53.830 54.000 0.099 0.000 0.961 242 D CB 0.460 41.271 40.800 0.018 0.000 1.116 242 D HN 0.636 nan 8.370 nan 0.000 0.484 243 E N -0.934 119.343 120.200 0.128 0.000 2.153 243 E HA -0.245 4.109 4.350 0.006 0.000 0.194 243 E C 1.734 178.266 176.600 -0.114 0.000 0.988 243 E CA 0.823 57.313 56.400 0.151 0.000 0.811 243 E CB -0.018 29.787 29.700 0.174 0.000 0.746 243 E HN 0.616 nan 8.360 nan 0.000 0.466 244 Q N 1.245 120.960 119.800 -0.140 0.000 2.016 244 Q HA -0.196 4.148 4.340 0.006 0.000 0.200 244 Q C 2.337 178.186 176.000 -0.251 0.000 0.978 244 Q CA 1.257 56.935 55.803 -0.209 0.000 0.833 244 Q CB -0.009 28.626 28.738 -0.172 0.000 0.895 244 Q HN 0.072 nan 8.270 nan 0.000 0.427 245 R N -0.610 119.720 120.500 -0.283 0.000 2.091 245 R HA -0.130 4.213 4.340 0.006 0.000 0.238 245 R C 2.078 178.040 176.300 -0.563 0.000 1.136 245 R CA 1.956 57.724 56.100 -0.553 0.000 0.959 245 R CB -0.220 29.713 30.300 -0.612 0.000 0.856 245 R HN 0.317 nan 8.270 nan 0.000 0.437 246 T N 0.404 114.888 114.554 -0.116 0.000 2.701 246 T HA -0.078 4.276 4.350 0.006 0.000 0.263 246 T C 1.825 176.667 174.700 0.236 0.000 1.040 246 T CA 1.349 63.588 62.100 0.231 0.000 1.147 246 T CB -0.331 68.859 68.868 0.536 0.000 0.865 246 T HN 0.441 nan 8.240 nan 0.000 0.426 247 A N 1.370 124.215 122.820 0.043 0.000 1.940 247 A HA -0.137 4.186 4.320 0.006 0.000 0.219 247 A C 2.530 180.109 177.584 -0.010 0.000 1.176 247 A CA 2.112 54.116 52.037 -0.055 0.000 0.631 247 A CB -1.263 17.436 19.000 -0.501 0.000 0.814 247 A HN 0.498 nan 8.150 nan 0.000 0.446 248 T N -1.039 113.453 114.554 -0.103 0.000 2.708 248 T HA -0.137 4.217 4.350 0.006 0.000 0.266 248 T C 1.777 176.514 174.700 0.061 0.000 1.037 248 T CA 1.615 63.664 62.100 -0.084 0.000 1.146 248 T CB -0.450 68.294 68.868 -0.206 0.000 0.865 248 T HN 0.492 nan 8.240 nan 0.000 0.435 249 Y N 1.254 121.542 120.300 -0.019 0.000 2.165 249 Y HA -0.043 4.511 4.550 0.006 0.000 0.286 249 Y C 2.431 178.436 175.900 0.175 0.000 1.155 249 Y CA -0.350 57.762 58.100 0.020 0.000 1.164 249 Y CB -0.861 37.515 38.460 -0.140 0.000 0.978 249 Y HN 0.170 nan 8.280 nan 0.000 0.513 250 I N -0.652 120.162 120.570 0.407 0.000 2.226 250 I HA -0.246 3.927 4.170 0.006 0.000 0.245 250 I C 2.152 178.400 176.117 0.218 0.000 1.100 250 I CA 1.502 63.002 61.300 0.333 0.000 1.374 250 I CB -1.683 36.526 38.000 0.348 0.000 1.057 250 I HN 0.177 nan 8.210 nan 0.000 0.413 251 T N 0.711 115.370 114.554 0.175 0.000 2.708 251 T HA -0.186 4.168 4.350 0.006 0.000 0.266 251 T C 1.809 176.585 174.700 0.127 0.000 1.037 251 T CA 1.449 63.626 62.100 0.128 0.000 1.146 251 T CB -0.201 68.717 68.868 0.083 0.000 0.865 251 T HN 0.407 nan 8.240 nan 0.000 0.435 252 E N 0.583 120.866 120.200 0.139 0.000 2.077 252 E HA -0.047 4.306 4.350 0.006 0.000 0.193 252 E C 2.223 178.891 176.600 0.113 0.000 0.989 252 E CA 0.757 57.235 56.400 0.130 0.000 0.800 252 E CB -0.271 29.509 29.700 0.133 0.000 0.746 252 E HN 0.371 nan 8.360 nan 0.000 0.452 253 L N 0.540 121.838 121.223 0.125 0.000 2.017 253 L HA -0.207 4.137 4.340 0.006 0.000 0.208 253 L C 2.529 179.430 176.870 0.052 0.000 1.073 253 L CA 1.260 56.149 54.840 0.082 0.000 0.745 253 L CB -0.375 41.764 42.059 0.133 0.000 0.894 253 L HN 0.146 nan 8.230 nan 0.000 0.432 254 A N -0.161 122.714 122.820 0.092 0.000 1.902 254 A HA -0.214 4.109 4.320 0.006 0.000 0.217 254 A C 2.057 179.685 177.584 0.072 0.000 1.181 254 A CA 1.890 53.980 52.037 0.089 0.000 0.623 254 A CB -0.591 18.478 19.000 0.114 0.000 0.818 254 A HN 0.449 nan 8.150 nan 0.000 0.443 255 N N 0.593 119.347 118.700 0.089 0.000 2.084 255 N HA -0.131 4.612 4.740 0.006 0.000 0.190 255 N C 1.948 177.443 175.510 -0.025 0.000 1.030 255 N CA 1.741 54.857 53.050 0.110 0.000 0.849 255 N CB -0.707 37.898 38.487 0.196 0.000 1.012 255 N HN 0.458 nan 8.380 nan 0.000 0.423 256 A N 1.299 124.053 122.820 -0.109 0.000 1.883 256 A HA -0.078 4.246 4.320 0.006 0.000 0.217 256 A C 2.445 179.885 177.584 -0.240 0.000 1.186 256 A CA 1.076 52.927 52.037 -0.310 0.000 0.624 256 A CB -0.835 18.066 19.000 -0.166 0.000 0.822 256 A HN 0.224 nan 8.150 nan 0.000 0.444 257 L N -0.532 120.566 121.223 -0.209 0.000 2.056 257 L HA -0.159 4.185 4.340 0.006 0.000 0.207 257 L C 2.894 179.482 176.870 -0.470 0.000 1.078 257 L CA 1.416 56.044 54.840 -0.353 0.000 0.749 257 L CB -0.475 41.475 42.059 -0.183 0.000 0.901 257 L HN 0.327 nan 8.230 nan 0.000 0.433 258 S N -1.012 114.618 115.700 -0.116 0.000 2.359 258 S HA -0.265 4.209 4.470 0.006 0.000 0.224 258 S C 1.893 176.507 174.600 0.024 0.000 1.035 258 S CA 1.541 59.770 58.200 0.048 0.000 1.018 258 S CB -0.483 62.787 63.200 0.117 0.000 0.876 258 S HN 0.386 nan 8.310 nan 0.000 0.448 259 Y N 1.364 121.582 120.300 -0.137 0.000 2.181 259 Y HA -0.231 4.324 4.550 0.007 0.000 0.288 259 Y C 2.658 178.493 175.900 -0.108 0.000 1.146 259 Y CA 0.890 58.922 58.100 -0.114 0.000 1.164 259 Y CB -0.794 37.518 38.460 -0.246 0.000 0.982 259 Y HN 0.263 nan 8.280 nan 0.000 0.515 260 C N 0.110 119.338 119.300 -0.118 0.000 2.398 260 C HA -0.253 4.210 4.460 0.006 0.000 0.276 260 C C 2.530 177.465 174.990 -0.090 0.000 1.222 260 C CA 1.891 60.836 59.018 -0.123 0.000 1.746 260 C CB -1.571 26.092 27.740 -0.128 0.000 2.039 260 C HN 0.680 nan 8.230 nan 0.000 0.470 261 H N 0.744 119.825 119.070 0.018 0.000 2.353 261 H HA -0.124 4.436 4.556 0.007 0.000 0.300 261 H C 2.493 177.801 175.328 -0.033 0.000 1.090 261 H CA 1.749 57.806 56.048 0.015 0.000 1.327 261 H CB -0.180 29.604 29.762 0.037 0.000 1.383 261 H HN 0.604 nan 8.280 nan 0.000 0.508 262 S N 0.827 116.546 115.700 0.032 0.000 2.402 262 S HA -0.071 4.403 4.470 0.006 0.000 0.229 262 S C 1.649 176.179 174.600 -0.117 0.000 1.021 262 S CA 0.848 59.025 58.200 -0.038 0.000 0.974 262 S CB 0.060 63.230 63.200 -0.049 0.000 0.800 262 S HN 0.312 nan 8.310 nan 0.000 0.484 263 K N 0.685 120.952 120.400 -0.220 0.000 2.387 263 K HA 0.263 4.587 4.320 0.006 0.000 0.198 263 K C -0.269 176.268 176.600 -0.104 0.000 1.022 263 K CA -0.195 55.960 56.287 -0.220 0.000 1.128 263 K CB 0.131 32.384 32.500 -0.412 0.000 0.853 263 K HN 0.300 nan 8.250 nan 0.000 0.523 264 R N 0.411 120.884 120.500 -0.045 0.000 3.336 264 R HA -0.121 4.222 4.340 0.006 0.000 0.260 264 R C -0.784 175.523 176.300 0.011 0.000 1.032 264 R CA 0.155 56.256 56.100 0.001 0.000 0.693 264 R CB -2.340 27.953 30.300 -0.011 0.000 1.134 264 R HN -0.073 nan 8.270 nan 0.000 0.433 265 V N 2.145 122.078 119.914 0.031 0.000 2.364 265 V HA 0.270 4.393 4.120 0.006 0.000 0.272 265 V C 1.084 177.278 176.094 0.166 0.000 1.036 265 V CA -0.492 61.854 62.300 0.076 0.000 0.880 265 V CB 1.261 33.136 31.823 0.087 0.000 0.991 265 V HN 0.183 nan 8.190 nan 0.000 0.460 266 I N 6.234 126.883 120.570 0.132 0.000 2.618 266 I HA 0.245 4.418 4.170 0.006 0.000 0.284 266 I C 0.469 176.730 176.117 0.239 0.000 1.146 266 I CA 0.418 61.782 61.300 0.106 0.000 1.425 266 I CB 0.145 38.148 38.000 0.005 0.000 1.383 266 I HN 0.884 nan 8.210 nan 0.000 0.562 267 H N 4.312 123.402 119.070 0.033 0.000 2.865 267 H HA 0.655 5.214 4.556 0.005 0.000 0.372 267 H C -0.260 174.924 175.328 -0.239 0.000 1.173 267 H CA -1.079 54.889 56.048 -0.133 0.000 1.147 267 H CB 1.417 31.020 29.762 -0.265 0.000 1.805 267 H HN 0.395 nan 8.280 nan 0.000 0.553 268 R N -0.184 120.088 120.500 -0.381 0.000 2.342 268 R HA 0.149 4.492 4.340 0.006 0.000 0.204 268 R C -0.694 175.225 176.300 -0.636 0.000 0.882 268 R CA 0.207 55.995 56.100 -0.519 0.000 1.041 268 R CB 0.790 30.956 30.300 -0.222 0.000 1.188 268 R HN 0.675 nan 8.270 nan 0.000 0.598 269 D N 0.585 120.803 120.400 -0.304 0.000 2.362 269 D HA 0.126 4.770 4.640 0.006 0.000 0.232 269 D C -1.193 175.109 176.300 0.003 0.000 1.329 269 D CA -0.218 53.706 54.000 -0.128 0.000 0.944 269 D CB 0.758 41.567 40.800 0.016 0.000 1.471 269 D HN -0.121 nan 8.370 nan 0.000 0.533 270 I N 4.168 124.786 120.570 0.080 0.000 2.421 270 I HA 0.221 4.395 4.170 0.006 0.000 0.291 270 I C 0.538 176.704 176.117 0.081 0.000 1.089 270 I CA 0.316 61.670 61.300 0.091 0.000 1.354 270 I CB -0.098 37.988 38.000 0.142 0.000 1.413 270 I HN 0.432 nan 8.210 nan 0.000 0.513 271 K N 6.380 126.819 120.400 0.064 0.000 2.597 271 K HA 0.476 4.800 4.320 0.006 0.000 0.282 271 K C -2.921 173.743 176.600 0.107 0.000 0.975 271 K CA -1.270 55.059 56.287 0.070 0.000 0.867 271 K CB 1.520 34.051 32.500 0.052 0.000 1.465 271 K HN -0.125 nan 8.250 nan 0.000 0.417 272 P HA -0.203 nan 4.420 nan 0.000 0.216 272 P C 0.519 177.957 177.300 0.229 0.000 1.150 272 P CA 1.354 64.613 63.100 0.266 0.000 0.843 272 P CB 0.159 32.083 31.700 0.374 0.000 0.787 273 E N -0.992 119.283 120.200 0.125 0.000 2.265 273 E HA -0.146 4.208 4.350 0.006 0.000 0.196 273 E C 1.082 177.781 176.600 0.164 0.000 0.996 273 E CA 0.838 57.258 56.400 0.033 0.000 0.832 273 E CB -0.554 28.996 29.700 -0.251 0.000 0.756 273 E HN 0.469 nan 8.360 nan 0.000 0.491 274 N N -0.184 118.608 118.700 0.153 0.000 2.236 274 N HA 0.118 4.862 4.740 0.006 0.000 0.196 274 N C -0.518 175.040 175.510 0.081 0.000 1.114 274 N CA -0.250 52.910 53.050 0.183 0.000 0.859 274 N CB 0.559 39.103 38.487 0.095 0.000 0.982 274 N HN -0.057 nan 8.380 nan 0.000 0.493 275 L N 1.682 122.957 121.223 0.087 0.000 2.296 275 L HA 0.498 4.842 4.340 0.006 0.000 0.286 275 L C -0.503 176.371 176.870 0.006 0.000 1.023 275 L CA -0.529 54.323 54.840 0.021 0.000 0.812 275 L CB 1.602 43.683 42.059 0.036 0.000 1.223 275 L HN -0.094 nan 8.230 nan 0.000 0.421 276 L N 3.792 124.986 121.223 -0.049 0.000 2.313 276 L HA 0.632 4.976 4.340 0.006 0.000 0.268 276 L C -0.703 176.108 176.870 -0.100 0.000 1.010 276 L CA -0.800 54.000 54.840 -0.067 0.000 0.814 276 L CB 2.179 44.175 42.059 -0.106 0.000 1.304 276 L HN 0.441 nan 8.230 nan 0.000 0.441 277 L N 0.620 121.781 121.223 -0.103 0.000 2.349 277 L HA 0.552 4.895 4.340 0.006 0.000 0.278 277 L C 0.420 177.227 176.870 -0.106 0.000 0.996 277 L CA -0.445 54.336 54.840 -0.098 0.000 0.825 277 L CB 1.743 43.752 42.059 -0.083 0.000 1.243 277 L HN 0.658 nan 8.230 nan 0.000 0.412 278 G N 0.159 108.912 108.800 -0.078 0.000 2.563 278 G HA2 0.147 4.110 3.960 0.006 0.000 0.283 278 G HA3 0.147 4.110 3.960 0.006 0.000 0.283 278 G C 0.935 175.800 174.900 -0.059 0.000 1.309 278 G CA 0.096 45.153 45.100 -0.073 0.000 1.022 278 G HN 0.598 nan 8.290 nan 0.000 0.501 279 S N -0.814 114.860 115.700 -0.043 0.000 2.387 279 S HA -0.171 4.303 4.470 0.006 0.000 0.230 279 S C 1.819 176.406 174.600 -0.021 0.000 1.035 279 S CA 2.080 60.264 58.200 -0.026 0.000 1.014 279 S CB -0.401 62.797 63.200 -0.003 0.000 0.836 279 S HN 0.599 nan 8.310 nan 0.000 0.466 280 N N -0.144 118.545 118.700 -0.019 0.000 2.268 280 N HA 0.333 5.077 4.740 0.006 0.000 0.204 280 N C 0.867 176.363 175.510 -0.023 0.000 1.124 280 N CA 0.423 53.461 53.050 -0.020 0.000 0.838 280 N CB 0.569 39.046 38.487 -0.017 0.000 0.994 280 N HN 0.446 nan 8.380 nan 0.000 0.489 281 G N 1.298 110.085 108.800 -0.022 0.000 2.148 281 G HA2 -0.301 3.663 3.960 0.006 0.000 0.254 281 G HA3 -0.301 3.663 3.960 0.006 0.000 0.254 281 G C -0.173 174.748 174.900 0.035 0.000 0.981 281 G CA 0.078 45.175 45.100 -0.007 0.000 0.670 281 G HN 0.493 nan 8.290 nan 0.000 0.528 282 E N 0.673 120.882 120.200 0.015 0.000 2.338 282 E HA 0.409 4.763 4.350 0.006 0.000 0.272 282 E C 0.447 177.054 176.600 0.012 0.000 1.029 282 E CA -0.805 55.615 56.400 0.034 0.000 0.872 282 E CB 1.771 31.478 29.700 0.011 0.000 1.015 282 E HN 0.595 nan 8.360 nan 0.000 0.417 283 L N 2.240 123.476 121.223 0.021 0.000 2.397 283 L HA 0.249 4.593 4.340 0.006 0.000 0.271 283 L C -0.402 176.449 176.870 -0.032 0.000 1.148 283 L CA -0.178 54.613 54.840 -0.081 0.000 0.825 283 L CB 0.410 42.381 42.059 -0.146 0.000 1.117 283 L HN 0.508 nan 8.230 nan 0.000 0.456 284 K N 6.220 126.589 120.400 -0.052 0.000 2.507 284 K HA 0.449 4.772 4.320 0.006 0.000 0.252 284 K C -0.958 175.619 176.600 -0.037 0.000 0.943 284 K CA -0.591 55.683 56.287 -0.022 0.000 0.808 284 K CB 2.107 34.593 32.500 -0.023 0.000 1.142 284 K HN 0.551 nan 8.250 nan 0.000 0.426 285 I N 2.187 122.737 120.570 -0.034 0.000 2.618 285 I HA -0.027 4.146 4.170 0.006 0.000 0.284 285 I C 0.770 176.833 176.117 -0.089 0.000 1.146 285 I CA 0.514 61.749 61.300 -0.108 0.000 1.425 285 I CB 0.963 38.855 38.000 -0.181 0.000 1.383 285 I HN 0.821 nan 8.210 nan 0.000 0.562 286 A N 4.825 127.527 122.820 -0.197 0.000 2.630 286 A HA 0.111 4.434 4.320 0.006 0.000 0.287 286 A C 0.235 177.646 177.584 -0.289 0.000 1.040 286 A CA -0.409 51.540 52.037 -0.147 0.000 0.971 286 A CB -0.086 18.828 19.000 -0.142 0.000 1.241 286 A HN 0.752 nan 8.150 nan 0.000 0.558 287 D N -0.061 120.006 120.400 -0.555 0.000 2.845 287 D HA 0.209 4.852 4.640 0.006 0.000 0.235 287 D C -0.003 176.026 176.300 -0.452 0.000 1.158 287 D CA -0.294 53.498 54.000 -0.346 0.000 0.990 287 D CB -0.563 40.122 40.800 -0.192 0.000 1.094 287 D HN 0.383 nan 8.370 nan 0.000 0.486 288 F N -0.019 119.962 119.950 0.051 0.000 2.717 288 F HA 0.277 4.808 4.527 0.005 0.000 0.297 288 F C 1.995 177.832 175.800 0.061 0.000 1.113 288 F CA -0.523 57.498 58.000 0.035 0.000 1.319 288 F CB 0.482 39.483 39.000 0.001 0.000 1.097 288 F HN 0.181 nan 8.300 nan 0.000 0.595 289 G N -0.222 108.717 108.800 0.232 0.000 2.569 289 G HA2 0.220 4.183 3.960 0.006 0.000 0.249 289 G HA3 0.220 4.183 3.960 0.006 0.000 0.249 289 G C -1.090 174.004 174.900 0.323 0.000 1.216 289 G CA -0.196 45.033 45.100 0.215 0.000 0.845 289 G HN 0.277 nan 8.290 nan 0.000 0.568 301 T N -0.331 114.231 114.554 0.014 0.000 2.858 301 T HA 0.677 5.030 4.350 0.006 0.000 0.285 301 T C 0.876 175.586 174.700 0.016 0.000 1.052 301 T CA -0.882 61.227 62.100 0.015 0.000 1.009 301 T CB 1.158 70.044 68.868 0.030 0.000 1.241 301 T HN 0.265 nan 8.240 nan 0.000 0.542 302 L N 0.271 121.509 121.223 0.024 0.000 2.353 302 L HA 0.190 4.534 4.340 0.006 0.000 0.220 302 L C 1.885 178.766 176.870 0.017 0.000 1.133 302 L CA 1.400 56.258 54.840 0.031 0.000 0.798 302 L CB -0.847 41.239 42.059 0.046 0.000 0.922 302 L HN 0.901 nan 8.230 nan 0.000 0.445 303 C N -0.430 118.881 119.300 0.017 0.000 2.906 303 C HA 0.734 5.197 4.460 0.006 0.000 0.274 303 C C 1.226 176.224 174.990 0.014 0.000 1.257 303 C CA -0.084 58.940 59.018 0.009 0.000 1.695 303 C CB -1.519 26.227 27.740 0.011 0.000 1.958 303 C HN 0.769 nan 8.230 nan 0.000 0.619 304 G N 0.537 109.348 108.800 0.019 0.000 2.342 304 G HA2 -0.004 3.960 3.960 0.006 0.000 0.220 304 G HA3 -0.004 3.960 3.960 0.006 0.000 0.220 304 G C -0.664 174.264 174.900 0.047 0.000 1.243 304 G CA -0.453 44.661 45.100 0.023 0.000 1.083 304 G HN 0.052 nan 8.290 nan 0.000 0.500 305 T N 1.523 116.122 114.554 0.076 0.000 2.794 305 T HA 0.362 4.716 4.350 0.006 0.000 0.296 305 T C 1.764 176.556 174.700 0.154 0.000 0.949 305 T CA 0.397 62.571 62.100 0.124 0.000 1.101 305 T CB 1.428 70.399 68.868 0.170 0.000 0.905 305 T HN 0.981 nan 8.240 nan 0.000 0.516 306 L N 3.457 124.731 121.223 0.085 0.000 1.997 306 L HA -0.177 4.167 4.340 0.006 0.000 0.216 306 L C 2.086 178.947 176.870 -0.015 0.000 1.074 306 L CA 2.004 56.866 54.840 0.036 0.000 0.763 306 L CB -0.519 41.547 42.059 0.013 0.000 0.890 306 L HN 0.658 nan 8.230 nan 0.000 0.434 307 D N -1.595 118.752 120.400 -0.089 0.000 2.271 307 D HA -0.228 4.416 4.640 0.006 0.000 0.207 307 D C 1.500 177.464 176.300 -0.560 0.000 0.983 307 D CA 1.563 55.349 54.000 -0.357 0.000 0.878 307 D CB -0.016 40.470 40.800 -0.524 0.000 0.920 307 D HN 0.544 nan 8.370 nan 0.000 0.479 308 Y N -0.142 120.154 120.300 -0.007 0.000 2.458 308 Y HA 0.249 4.802 4.550 0.006 0.000 0.256 308 Y C 0.895 176.789 175.900 -0.010 0.000 1.159 308 Y CA -0.243 57.852 58.100 -0.009 0.000 1.261 308 Y CB 0.324 38.778 38.460 -0.010 0.000 1.119 308 Y HN -0.217 nan 8.280 nan 0.000 0.524 309 L N 3.859 125.123 121.223 0.069 0.000 2.326 309 L HA 0.308 4.652 4.340 0.006 0.000 0.278 309 L C -1.965 174.912 176.870 0.013 0.000 1.092 309 L CA -2.036 52.831 54.840 0.044 0.000 0.810 309 L CB 0.559 42.641 42.059 0.039 0.000 1.153 309 L HN -0.064 nan 8.230 nan 0.000 0.439 310 P HA 0.256 nan 4.420 nan 0.000 0.276 310 P C -2.370 174.922 177.300 -0.013 0.000 1.252 310 P CA -1.657 61.439 63.100 -0.006 0.000 0.802 310 P CB 0.404 32.099 31.700 -0.008 0.000 1.035 311 P HA -0.211 nan 4.420 nan 0.000 0.216 311 P C 1.534 178.808 177.300 -0.043 0.000 1.153 311 P CA 1.657 64.742 63.100 -0.025 0.000 0.858 311 P CB -0.132 31.550 31.700 -0.029 0.000 0.789 312 E N -0.462 119.707 120.200 -0.051 0.000 2.204 312 E HA -0.176 4.177 4.350 0.006 0.000 0.195 312 E C 1.775 178.323 176.600 -0.086 0.000 0.990 312 E CA 1.310 57.663 56.400 -0.078 0.000 0.821 312 E CB -1.048 28.612 29.700 -0.066 0.000 0.750 312 E HN 0.315 nan 8.360 nan 0.000 0.477 313 M N 0.837 120.409 119.600 -0.047 0.000 2.160 313 M HA 0.030 4.513 4.480 0.006 0.000 0.264 313 M C 2.707 179.012 176.300 0.009 0.000 1.073 313 M CA 1.365 56.650 55.300 -0.024 0.000 1.142 313 M CB -0.394 32.205 32.600 -0.002 0.000 1.358 313 M HN 0.157 nan 8.290 nan 0.000 0.422 314 I N -1.779 118.808 120.570 0.028 0.000 2.761 314 I HA -0.083 4.091 4.170 0.006 0.000 0.261 314 I C 1.076 177.284 176.117 0.151 0.000 1.198 314 I CA 1.372 62.734 61.300 0.103 0.000 1.482 314 I CB -0.387 37.660 38.000 0.080 0.000 1.100 314 I HN 0.199 nan 8.210 nan 0.000 0.445 315 E N 1.673 121.849 120.200 -0.040 0.000 2.465 315 E HA 0.202 4.555 4.350 0.006 0.000 0.191 315 E C 1.156 177.231 176.600 -0.875 0.000 1.053 315 E CA 0.344 56.595 56.400 -0.247 0.000 0.869 315 E CB 0.229 29.824 29.700 -0.175 0.000 0.977 315 E HN 0.679 nan 8.360 nan 0.000 0.483 316 G N 2.382 110.705 108.800 -0.794 0.000 2.273 316 G HA2 -0.353 3.610 3.960 0.006 0.000 0.280 316 G HA3 -0.353 3.610 3.960 0.006 0.000 0.280 316 G C 0.382 174.868 174.900 -0.690 0.000 1.047 316 G CA 0.200 44.621 45.100 -1.132 0.000 0.869 316 G HN 0.272 nan 8.290 nan 0.000 0.502 317 R N -0.748 119.521 120.500 -0.385 0.000 2.694 317 R HA 0.403 4.747 4.340 0.006 0.000 0.334 317 R C 1.621 177.839 176.300 -0.137 0.000 1.143 317 R CA -0.303 55.648 56.100 -0.248 0.000 1.073 317 R CB 0.252 30.434 30.300 -0.197 0.000 1.366 317 R HN 0.440 nan 8.270 nan 0.000 0.577 318 M N -0.132 119.416 119.600 -0.087 0.000 2.405 318 M HA 0.121 4.605 4.480 0.006 0.000 0.292 318 M C -0.193 176.063 176.300 -0.074 0.000 1.111 318 M CA 0.164 55.424 55.300 -0.068 0.000 0.979 318 M CB 0.481 33.032 32.600 -0.082 0.000 1.426 318 M HN 0.226 nan 8.290 nan 0.000 0.509 319 H N 2.587 121.541 119.070 -0.193 0.000 3.118 319 H HA 0.100 4.659 4.556 0.006 0.000 0.266 319 H C -0.365 174.897 175.328 -0.110 0.000 1.465 319 H CA -0.344 55.597 56.048 -0.177 0.000 1.460 319 H CB 0.107 29.677 29.762 -0.321 0.000 1.661 319 H HN 0.351 nan 8.280 nan 0.000 0.516 320 D N 0.863 121.251 120.400 -0.020 0.000 2.478 320 D HA -0.075 4.569 4.640 0.006 0.000 0.274 320 D C 1.393 177.659 176.300 -0.056 0.000 1.234 320 D CA -0.662 53.316 54.000 -0.037 0.000 1.069 320 D CB 0.506 41.257 40.800 -0.081 0.000 1.113 320 D HN 0.565 nan 8.370 nan 0.000 0.571 321 E N -0.260 119.779 120.200 -0.268 0.000 2.110 321 E HA -0.221 4.133 4.350 0.006 0.000 0.193 321 E C 1.383 177.947 176.600 -0.060 0.000 0.988 321 E CA 0.704 56.910 56.400 -0.324 0.000 0.804 321 E CB -0.106 29.225 29.700 -0.616 0.000 0.745 321 E HN 0.165 nan 8.360 nan 0.000 0.458 322 K N 0.933 121.299 120.400 -0.057 0.000 2.097 322 K HA -0.048 4.276 4.320 0.006 0.000 0.205 322 K C 2.313 178.924 176.600 0.018 0.000 1.050 322 K CA 1.021 57.303 56.287 -0.010 0.000 0.938 322 K CB -0.492 31.988 32.500 -0.033 0.000 0.718 322 K HN 0.130 nan 8.250 nan 0.000 0.442 323 V N 2.424 122.323 119.914 -0.024 0.000 2.295 323 V HA -0.244 3.880 4.120 0.006 0.000 0.246 323 V C 1.779 177.934 176.094 0.102 0.000 1.049 323 V CA 1.996 64.271 62.300 -0.043 0.000 1.024 323 V CB -0.458 31.247 31.823 -0.197 0.000 0.648 323 V HN 0.235 nan 8.190 nan 0.000 0.447 324 D N -0.132 120.367 120.400 0.164 0.000 2.149 324 D HA -0.141 4.502 4.640 0.006 0.000 0.198 324 D C 2.009 178.428 176.300 0.199 0.000 0.990 324 D CA 0.955 55.107 54.000 0.252 0.000 0.839 324 D CB -0.253 40.764 40.800 0.360 0.000 0.948 324 D HN 0.207 nan 8.370 nan 0.000 0.460 325 L N 0.397 121.720 121.223 0.167 0.000 2.012 325 L HA -0.165 4.178 4.340 0.006 0.000 0.210 325 L C 2.193 179.151 176.870 0.146 0.000 1.073 325 L CA 1.266 56.190 54.840 0.139 0.000 0.748 325 L CB -1.247 40.884 42.059 0.120 0.000 0.891 325 L HN 0.337 nan 8.230 nan 0.000 0.431 326 W N 0.104 121.404 121.300 0.000 0.000 2.355 326 W HA -0.206 4.457 4.660 0.005 0.000 0.309 326 W C 2.425 178.938 176.519 -0.010 0.000 1.206 326 W CA 1.739 59.074 57.345 -0.018 0.000 1.284 326 W CB -0.367 29.061 29.460 -0.054 0.000 1.145 326 W HN 0.164 nan 8.180 nan 0.000 0.502 327 S N 1.334 117.197 115.700 0.273 0.000 2.383 327 S HA -0.240 4.234 4.470 0.006 0.000 0.229 327 S C 1.724 176.333 174.600 0.016 0.000 1.030 327 S CA 1.597 59.900 58.200 0.171 0.000 1.002 327 S CB -0.786 62.547 63.200 0.221 0.000 0.829 327 S HN 0.241 nan 8.310 nan 0.000 0.467 328 L N 1.786 123.023 121.223 0.023 0.000 2.141 328 L HA 0.049 4.392 4.340 0.006 0.000 0.209 328 L C 2.232 179.044 176.870 -0.097 0.000 1.094 328 L CA 1.681 56.513 54.840 -0.013 0.000 0.763 328 L CB -1.161 40.925 42.059 0.046 0.000 0.908 328 L HN 0.313 nan 8.230 nan 0.000 0.437 329 G N -1.363 107.337 108.800 -0.168 0.000 2.402 329 G HA2 -0.176 3.788 3.960 0.006 0.000 0.216 329 G HA3 -0.176 3.788 3.960 0.006 0.000 0.216 329 G C 1.529 176.222 174.900 -0.346 0.000 1.162 329 G CA 0.944 45.881 45.100 -0.272 0.000 0.777 329 G HN 0.292 nan 8.290 nan 0.000 0.539 330 V N 0.797 120.472 119.914 -0.399 0.000 2.287 330 V HA -0.163 3.961 4.120 0.006 0.000 0.248 330 V C 2.888 178.820 176.094 -0.269 0.000 1.053 330 V CA 1.486 63.579 62.300 -0.345 0.000 1.027 330 V CB -0.512 31.198 31.823 -0.188 0.000 0.646 330 V HN 0.234 nan 8.190 nan 0.000 0.447 331 L N -0.593 120.453 121.223 -0.295 0.000 2.046 331 L HA -0.174 4.170 4.340 0.006 0.000 0.208 331 L C 2.586 179.032 176.870 -0.707 0.000 1.077 331 L CA 2.065 56.561 54.840 -0.573 0.000 0.747 331 L CB -1.228 40.511 42.059 -0.532 0.000 0.896 331 L HN 0.491 nan 8.230 nan 0.000 0.432 332 C N -1.425 117.690 119.300 -0.307 0.000 2.413 332 C HA -0.275 4.189 4.460 0.006 0.000 0.276 332 C C 2.876 177.853 174.990 -0.022 0.000 1.236 332 C CA 0.837 59.815 59.018 -0.067 0.000 1.735 332 C CB -0.778 26.955 27.740 -0.011 0.000 2.031 332 C HN 0.617 nan 8.230 nan 0.000 0.474 333 Y N 1.412 121.592 120.300 -0.200 0.000 2.114 333 Y HA -0.178 4.375 4.550 0.006 0.000 0.284 333 Y C 2.499 178.328 175.900 -0.118 0.000 1.143 333 Y CA 2.502 60.505 58.100 -0.162 0.000 1.135 333 Y CB -0.723 37.534 38.460 -0.338 0.000 0.980 333 Y HN 0.484 nan 8.280 nan 0.000 0.499 334 E N -0.684 119.534 120.200 0.031 0.000 2.085 334 E HA -0.215 4.139 4.350 0.006 0.000 0.194 334 E C 2.011 178.618 176.600 0.012 0.000 0.994 334 E CA 1.474 57.872 56.400 -0.003 0.000 0.801 334 E CB -0.322 29.338 29.700 -0.066 0.000 0.743 334 E HN 0.442 nan 8.360 nan 0.000 0.453 335 F N 0.711 120.657 119.950 -0.007 0.000 2.095 335 F HA -0.166 4.364 4.527 0.006 0.000 0.298 335 F C 2.221 177.985 175.800 -0.059 0.000 1.104 335 F CA 0.956 58.939 58.000 -0.029 0.000 1.232 335 F CB -0.817 38.391 39.000 0.346 0.000 0.987 335 F HN 0.089 nan 8.300 nan 0.000 0.475 336 L N -1.401 119.943 121.223 0.201 0.000 2.179 336 L HA -0.087 4.257 4.340 0.006 0.000 0.208 336 L C 2.055 179.000 176.870 0.124 0.000 1.096 336 L CA 0.397 55.334 54.840 0.161 0.000 0.779 336 L CB -0.367 41.773 42.059 0.135 0.000 0.922 336 L HN -0.068 nan 8.230 nan 0.000 0.443 337 V N -1.405 118.486 119.914 -0.039 0.000 2.788 337 V HA 0.306 4.430 4.120 0.006 0.000 0.241 337 V C 1.588 177.696 176.094 0.025 0.000 1.083 337 V CA 1.095 63.391 62.300 -0.007 0.000 1.103 337 V CB 0.441 32.012 31.823 -0.421 0.000 0.800 337 V HN 0.543 nan 8.190 nan 0.000 0.476 338 G N 0.664 109.443 108.800 -0.035 0.000 2.229 338 G HA2 -0.160 3.804 3.960 0.006 0.000 0.189 338 G HA3 -0.160 3.804 3.960 0.006 0.000 0.189 338 G C 0.098 174.995 174.900 -0.004 0.000 1.000 338 G CA 0.141 45.210 45.100 -0.051 0.000 0.663 338 G HN 0.605 nan 8.290 nan 0.000 0.493 339 M N -0.960 118.668 119.600 0.046 0.000 2.520 339 M HA 0.741 5.225 4.480 0.006 0.000 0.283 339 M C -3.216 173.157 176.300 0.122 0.000 1.237 339 M CA -2.306 53.041 55.300 0.078 0.000 0.885 339 M CB 2.623 35.273 32.600 0.083 0.000 1.727 339 M HN -0.082 nan 8.290 nan 0.000 0.468 340 P HA 0.253 nan 4.420 nan 0.000 0.274 340 P C -2.302 174.851 177.300 -0.246 0.000 1.231 340 P CA -0.953 62.118 63.100 -0.049 0.000 0.790 340 P CB -0.054 31.625 31.700 -0.035 0.000 0.951 341 P HA -0.066 nan 4.420 nan 0.000 0.222 341 P C 0.526 177.263 177.300 -0.939 0.000 1.147 341 P CA 1.499 63.744 63.100 -1.425 0.000 0.790 341 P CB -0.164 30.020 31.700 -2.527 0.000 0.780 342 F N -0.551 119.271 119.950 -0.213 0.000 2.653 342 F HA 0.295 4.825 4.527 0.006 0.000 0.304 342 F C 1.066 176.850 175.800 -0.027 0.000 1.092 342 F CA -1.094 56.857 58.000 -0.082 0.000 1.279 342 F CB -0.559 38.417 39.000 -0.040 0.000 1.044 342 F HN -0.135 nan 8.300 nan 0.000 0.564 343 E N 1.957 122.201 120.200 0.074 0.000 2.465 343 E HA 0.403 4.756 4.350 0.006 0.000 0.260 343 E C -0.303 176.352 176.600 0.091 0.000 0.980 343 E CA 0.006 56.455 56.400 0.081 0.000 0.927 343 E CB 0.580 30.315 29.700 0.058 0.000 0.934 343 E HN 0.294 nan 8.360 nan 0.000 0.459 344 A N 3.466 126.347 122.820 0.101 0.000 2.609 344 A HA 0.220 4.544 4.320 0.006 0.000 0.291 344 A C -0.243 177.414 177.584 0.121 0.000 1.096 344 A CA -0.518 51.585 52.037 0.110 0.000 0.684 344 A CB 1.026 20.089 19.000 0.104 0.000 1.282 344 A HN 0.908 nan 8.150 nan 0.000 0.412 345 H N 0.689 119.785 119.070 0.044 0.000 2.387 345 H HA 0.007 4.567 4.556 0.006 0.000 0.299 345 H C 1.104 176.459 175.328 0.045 0.000 1.090 345 H CA 2.613 58.685 56.048 0.040 0.000 1.332 345 H CB 0.174 29.952 29.762 0.027 0.000 1.386 345 H HN 0.769 nan 8.280 nan 0.000 0.516 346 T N -2.318 112.223 114.554 -0.022 0.000 2.918 346 T HA 0.165 4.519 4.350 0.006 0.000 0.286 346 T C 1.141 175.835 174.700 -0.010 0.000 1.026 346 T CA -0.355 61.688 62.100 -0.095 0.000 1.031 346 T CB 0.925 69.717 68.868 -0.127 0.000 1.046 346 T HN 0.396 nan 8.240 nan 0.000 0.479 347 Y N 1.410 121.741 120.300 0.052 0.000 2.224 347 Y HA -0.062 4.491 4.550 0.006 0.000 0.289 347 Y C 2.298 178.379 175.900 0.301 0.000 1.146 347 Y CA 1.192 59.394 58.100 0.170 0.000 1.182 347 Y CB -1.131 37.452 38.460 0.206 0.000 0.983 347 Y HN 0.590 nan 8.280 nan 0.000 0.524 348 Q N 0.591 120.122 119.800 -0.447 0.000 2.061 348 Q HA -0.204 4.140 4.340 0.006 0.000 0.204 348 Q C 2.248 178.256 176.000 0.013 0.000 0.984 348 Q CA 2.087 57.733 55.803 -0.262 0.000 0.846 348 Q CB -0.308 28.168 28.738 -0.436 0.000 0.902 348 Q HN 0.602 nan 8.270 nan 0.000 0.421 349 E N -0.352 119.846 120.200 -0.004 0.000 2.152 349 E HA -0.109 4.245 4.350 0.006 0.000 0.192 349 E C 1.669 178.333 176.600 0.107 0.000 0.983 349 E CA 1.575 58.005 56.400 0.050 0.000 0.818 349 E CB -0.201 29.523 29.700 0.040 0.000 0.758 349 E HN 0.313 nan 8.360 nan 0.000 0.467 350 T N -0.192 114.441 114.554 0.133 0.000 2.708 350 T HA -0.142 4.212 4.350 0.006 0.000 0.266 350 T C 1.305 176.058 174.700 0.089 0.000 1.037 350 T CA 1.458 63.633 62.100 0.125 0.000 1.146 350 T CB -0.590 68.338 68.868 0.100 0.000 0.865 350 T HN 0.230 nan 8.240 nan 0.000 0.435 351 Y N 1.379 121.701 120.300 0.037 0.000 2.081 351 Y HA -0.184 4.370 4.550 0.006 0.000 0.280 351 Y C 2.820 178.703 175.900 -0.029 0.000 1.163 351 Y CA 1.524 59.625 58.100 0.002 0.000 1.135 351 Y CB -0.259 38.224 38.460 0.037 0.000 0.970 351 Y HN 0.021 nan 8.280 nan 0.000 0.498 352 R N 0.366 120.964 120.500 0.163 0.000 2.083 352 R HA -0.200 4.143 4.340 0.006 0.000 0.237 352 R C 2.292 178.628 176.300 0.060 0.000 1.137 352 R CA 1.798 57.950 56.100 0.086 0.000 0.951 352 R CB -0.167 30.172 30.300 0.065 0.000 0.851 352 R HN 0.313 nan 8.270 nan 0.000 0.434 353 R N -0.073 120.476 120.500 0.081 0.000 2.092 353 R HA -0.056 4.288 4.340 0.006 0.000 0.231 353 R C 2.355 178.619 176.300 -0.060 0.000 1.119 353 R CA 1.505 57.688 56.100 0.138 0.000 0.970 353 R CB -0.264 30.204 30.300 0.281 0.000 0.864 353 R HN 0.282 nan 8.270 nan 0.000 0.440 354 I N 0.091 120.461 120.570 -0.334 0.000 2.142 354 I HA -0.281 3.893 4.170 0.006 0.000 0.240 354 I C 2.179 178.112 176.117 -0.306 0.000 1.078 354 I CA 1.295 62.167 61.300 -0.714 0.000 1.343 354 I CB -0.277 37.397 38.000 -0.543 0.000 1.046 354 I HN 0.080 nan 8.210 nan 0.000 0.405 355 S N 0.283 115.909 115.700 -0.124 0.000 2.382 355 S HA -0.101 4.373 4.470 0.006 0.000 0.228 355 S C 1.950 176.595 174.600 0.075 0.000 1.027 355 S CA 1.085 59.291 58.200 0.010 0.000 0.991 355 S CB -0.174 63.048 63.200 0.037 0.000 0.823 355 S HN 0.307 nan 8.310 nan 0.000 0.469 356 R N 0.952 121.480 120.500 0.046 0.000 2.299 356 R HA 0.133 4.477 4.340 0.006 0.000 0.197 356 R C 0.381 176.763 176.300 0.136 0.000 0.971 356 R CA 0.102 56.239 56.100 0.062 0.000 1.030 356 R CB -0.539 29.795 30.300 0.058 0.000 0.932 356 R HN 0.277 nan 8.270 nan 0.000 0.477 357 V N 1.843 121.874 119.914 0.195 0.000 5.691 357 V HA -0.251 3.873 4.120 0.006 0.000 0.288 357 V C 0.206 176.600 176.094 0.499 0.000 0.615 357 V CA 1.294 63.836 62.300 0.404 0.000 0.619 357 V CB -1.838 30.258 31.823 0.454 0.000 0.296 357 V HN 0.410 nan 8.190 nan 0.000 0.834 358 E N 1.777 122.253 120.200 0.460 0.000 2.081 358 E HA 0.650 5.004 4.350 0.006 0.000 0.276 358 E C -0.377 176.443 176.600 0.366 0.000 0.950 358 E CA -0.718 55.853 56.400 0.286 0.000 0.776 358 E CB 0.898 30.695 29.700 0.162 0.000 1.094 358 E HN 0.621 nan 8.360 nan 0.000 0.402 359 F N 0.546 120.450 119.950 -0.076 0.000 2.713 359 F HA 0.578 5.109 4.527 0.006 0.000 0.311 359 F C -1.290 174.315 175.800 -0.324 0.000 1.141 359 F CA -0.966 56.844 58.000 -0.317 0.000 0.939 359 F CB 1.260 39.812 39.000 -0.748 0.000 1.325 359 F HN 0.130 nan 8.300 nan 0.000 0.453 360 T N -0.827 113.557 114.554 -0.283 0.000 2.893 360 T HA 0.703 5.056 4.350 0.006 0.000 0.291 360 T C -1.222 173.387 174.700 -0.151 0.000 1.028 360 T CA -0.588 61.337 62.100 -0.291 0.000 0.995 360 T CB 1.427 70.223 68.868 -0.121 0.000 1.051 360 T HN 0.544 nan 8.240 nan 0.000 0.470 361 F N 2.782 122.734 119.950 0.005 0.000 2.410 361 F HA 0.472 5.003 4.527 0.006 0.000 0.348 361 F C -1.614 174.077 175.800 -0.180 0.000 1.106 361 F CA -1.919 56.067 58.000 -0.023 0.000 1.163 361 F CB 0.731 39.688 39.000 -0.073 0.000 1.129 361 F HN 0.425 nan 8.300 nan 0.000 0.516 362 P HA 0.041 nan 4.420 nan 0.000 0.271 362 P C 0.010 177.040 177.300 -0.450 0.000 1.233 362 P CA -0.096 62.763 63.100 -0.401 0.000 0.789 362 P CB 0.789 32.003 31.700 -0.810 0.000 0.951 363 D N -0.242 119.987 120.400 -0.285 0.000 2.178 363 D HA -0.149 4.494 4.640 0.006 0.000 0.201 363 D C 1.433 177.666 176.300 -0.112 0.000 0.980 363 D CA 1.059 54.979 54.000 -0.133 0.000 0.842 363 D CB -0.451 40.339 40.800 -0.018 0.000 0.948 363 D HN 0.522 nan 8.370 nan 0.000 0.472 364 F N -0.735 119.219 119.950 0.007 0.000 2.546 364 F HA 0.122 4.653 4.527 0.006 0.000 0.298 364 F C 0.429 176.223 175.800 -0.010 0.000 1.120 364 F CA -0.173 57.828 58.000 0.002 0.000 1.456 364 F CB -0.733 38.270 39.000 0.006 0.000 1.088 364 F HN -0.310 nan 8.300 nan 0.000 0.572 365 V N 3.069 122.856 119.914 -0.211 0.000 2.470 365 V HA 0.116 4.240 4.120 0.006 0.000 0.276 365 V C 0.869 176.865 176.094 -0.163 0.000 1.040 365 V CA -0.330 61.885 62.300 -0.141 0.000 1.008 365 V CB 0.300 31.972 31.823 -0.252 0.000 0.990 365 V HN 0.477 nan 8.190 nan 0.000 0.477 366 T N 0.921 115.423 114.554 -0.087 0.000 2.828 366 T HA 0.153 4.507 4.350 0.006 0.000 0.290 366 T C 1.132 175.717 174.700 -0.193 0.000 1.019 366 T CA 0.036 62.097 62.100 -0.066 0.000 1.031 366 T CB 1.029 69.953 68.868 0.093 0.000 1.001 366 T HN 0.777 nan 8.240 nan 0.000 0.531 367 E N 1.222 121.353 120.200 -0.115 0.000 2.130 367 E HA -0.128 4.225 4.350 0.006 0.000 0.196 367 E C 2.170 178.690 176.600 -0.132 0.000 0.998 367 E CA 1.533 57.855 56.400 -0.131 0.000 0.806 367 E CB -0.950 28.720 29.700 -0.050 0.000 0.738 367 E HN 0.911 nan 8.360 nan 0.000 0.459 368 G N 0.319 109.090 108.800 -0.049 0.000 2.394 368 G HA2 -0.190 3.774 3.960 0.006 0.000 0.215 368 G HA3 -0.190 3.774 3.960 0.006 0.000 0.215 368 G C 1.631 176.283 174.900 -0.413 0.000 1.165 368 G CA 0.754 45.879 45.100 0.041 0.000 0.784 368 G HN 0.412 nan 8.290 nan 0.000 0.535 369 A N 0.879 123.083 122.820 -1.027 0.000 1.898 369 A HA 0.046 4.370 4.320 0.006 0.000 0.216 369 A C 2.414 179.559 177.584 -0.732 0.000 1.181 369 A CA 1.506 52.703 52.037 -1.400 0.000 0.620 369 A CB -0.384 17.876 19.000 -1.233 0.000 0.819 369 A HN 0.326 nan 8.150 nan 0.000 0.442 370 R N -0.550 119.548 120.500 -0.669 0.000 2.091 370 R HA -0.197 4.147 4.340 0.006 0.000 0.238 370 R C 2.009 178.129 176.300 -0.301 0.000 1.136 370 R CA 1.778 57.408 56.100 -0.782 0.000 0.959 370 R CB -0.492 29.227 30.300 -0.969 0.000 0.856 370 R HN 0.695 nan 8.270 nan 0.000 0.437 371 D N 0.518 120.800 120.400 -0.196 0.000 2.104 371 D HA -0.165 4.479 4.640 0.006 0.000 0.194 371 D C 1.862 178.151 176.300 -0.018 0.000 0.994 371 D CA 0.898 54.891 54.000 -0.011 0.000 0.830 371 D CB 0.016 40.891 40.800 0.126 0.000 0.959 371 D HN 0.074 nan 8.370 nan 0.000 0.452 372 L N 0.221 121.301 121.223 -0.237 0.000 1.989 372 L HA -0.165 4.179 4.340 0.006 0.000 0.211 372 L C 2.370 179.132 176.870 -0.180 0.000 1.071 372 L CA 1.306 55.892 54.840 -0.424 0.000 0.749 372 L CB -0.354 41.301 42.059 -0.673 0.000 0.890 372 L HN 0.238 nan 8.230 nan 0.000 0.431 373 I N -0.815 119.675 120.570 -0.133 0.000 2.179 373 I HA -0.310 3.864 4.170 0.006 0.000 0.242 373 I C 2.574 178.724 176.117 0.055 0.000 1.088 373 I CA 1.377 62.666 61.300 -0.018 0.000 1.357 373 I CB -0.254 37.843 38.000 0.162 0.000 1.051 373 I HN 0.205 nan 8.210 nan 0.000 0.409 374 S N 0.237 116.056 115.700 0.198 0.000 2.382 374 S HA -0.114 4.360 4.470 0.006 0.000 0.228 374 S C 1.971 176.649 174.600 0.130 0.000 1.027 374 S CA 1.106 59.454 58.200 0.247 0.000 0.991 374 S CB -0.225 63.135 63.200 0.265 0.000 0.823 374 S HN 0.368 nan 8.310 nan 0.000 0.469 375 R N 0.020 120.569 120.500 0.081 0.000 2.276 375 R HA 0.118 4.461 4.340 0.006 0.000 0.203 375 R C 1.174 177.507 176.300 0.055 0.000 1.017 375 R CA 0.450 56.596 56.100 0.076 0.000 1.010 375 R CB -0.083 30.271 30.300 0.089 0.000 0.900 375 R HN 0.260 nan 8.270 nan 0.000 0.469 376 L N -0.115 121.111 121.223 0.004 0.000 2.221 376 L HA 0.075 4.418 4.340 0.006 0.000 0.202 376 L C 1.100 177.926 176.870 -0.074 0.000 1.074 376 L CA 1.165 55.989 54.840 -0.027 0.000 0.795 376 L CB -0.222 41.786 42.059 -0.085 0.000 0.960 376 L HN 0.063 nan 8.230 nan 0.000 0.458 377 L N 1.460 122.564 121.223 -0.199 0.000 2.533 377 L HA 0.082 4.426 4.340 0.006 0.000 0.239 377 L C -0.013 176.899 176.870 0.070 0.000 1.376 377 L CA -0.106 54.484 54.840 -0.415 0.000 1.240 377 L CB -0.658 40.997 42.059 -0.674 0.000 1.487 377 L HN -0.005 nan 8.230 nan 0.000 0.419 378 K N 0.068 120.620 120.400 0.254 0.000 2.183 378 K HA 0.127 4.451 4.320 0.006 0.000 0.274 378 K C 0.980 177.833 176.600 0.422 0.000 1.009 378 K CA -0.455 56.017 56.287 0.308 0.000 0.888 378 K CB 1.455 34.075 32.500 0.200 0.000 1.078 378 K HN 0.184 nan 8.250 nan 0.000 0.459 379 H N 2.272 121.504 119.070 0.269 0.000 2.387 379 H HA -0.120 4.439 4.556 0.006 0.000 0.299 379 H C -0.204 175.152 175.328 0.047 0.000 1.090 379 H CA 1.298 57.427 56.048 0.135 0.000 1.332 379 H CB 0.523 30.331 29.762 0.077 0.000 1.386 379 H HN 0.569 nan 8.280 nan 0.000 0.516 380 N N 0.001 118.815 118.700 0.189 0.000 2.411 380 N HA 0.174 4.918 4.740 0.006 0.000 0.259 380 N C 0.892 176.438 175.510 0.059 0.000 1.103 380 N CA 0.366 53.477 53.050 0.101 0.000 0.954 380 N CB 0.982 39.537 38.487 0.113 0.000 1.085 380 N HN 0.276 nan 8.380 nan 0.000 0.485 381 A N 2.676 125.495 122.820 -0.003 0.000 1.917 381 A HA -0.213 4.110 4.320 0.006 0.000 0.219 381 A C 2.159 179.760 177.584 0.029 0.000 1.182 381 A CA 2.093 54.130 52.037 0.001 0.000 0.633 381 A CB -0.966 18.004 19.000 -0.050 0.000 0.819 381 A HN 0.780 nan 8.150 nan 0.000 0.448 382 S N -0.964 114.750 115.700 0.023 0.000 2.507 382 S HA -0.134 4.340 4.470 0.006 0.000 0.235 382 S C 1.622 176.248 174.600 0.044 0.000 0.988 382 S CA 1.234 59.450 58.200 0.027 0.000 0.944 382 S CB -0.318 62.893 63.200 0.019 0.000 0.762 382 S HN 0.697 nan 8.310 nan 0.000 0.526 383 Q N 0.304 120.140 119.800 0.060 0.000 2.408 383 Q HA 0.222 4.566 4.340 0.006 0.000 0.205 383 Q C 0.207 176.257 176.000 0.083 0.000 0.919 383 Q CA -0.091 55.755 55.803 0.072 0.000 0.932 383 Q CB 0.247 29.035 28.738 0.082 0.000 1.058 383 Q HN 0.536 nan 8.270 nan 0.000 0.517 384 R N 0.982 121.536 120.500 0.090 0.000 2.590 384 R HA 0.082 4.426 4.340 0.006 0.000 0.274 384 R C -0.320 176.029 176.300 0.082 0.000 1.061 384 R CA -0.341 55.818 56.100 0.097 0.000 1.081 384 R CB 0.343 30.712 30.300 0.115 0.000 0.984 384 R HN 0.045 nan 8.270 nan 0.000 0.448 385 L N 2.845 124.117 121.223 0.082 0.000 2.499 385 L HA -0.018 4.326 4.340 0.006 0.000 0.273 385 L C 0.603 177.523 176.870 0.083 0.000 1.195 385 L CA 0.694 55.585 54.840 0.084 0.000 0.882 385 L CB 0.707 42.820 42.059 0.091 0.000 1.133 385 L HN 0.761 nan 8.230 nan 0.000 0.483 386 T N 1.980 116.583 114.554 0.082 0.000 2.813 386 T HA 0.174 4.528 4.350 0.006 0.000 0.297 386 T C 1.530 176.288 174.700 0.097 0.000 1.036 386 T CA -0.439 61.710 62.100 0.082 0.000 1.044 386 T CB 0.475 69.386 68.868 0.071 0.000 0.993 386 T HN 0.602 nan 8.240 nan 0.000 0.535 387 L N 1.118 122.405 121.223 0.108 0.000 2.079 387 L HA -0.072 4.272 4.340 0.006 0.000 0.210 387 L C 3.209 180.147 176.870 0.114 0.000 1.081 387 L CA 1.681 56.593 54.840 0.121 0.000 0.752 387 L CB -1.105 41.043 42.059 0.148 0.000 0.896 387 L HN 0.949 nan 8.230 nan 0.000 0.433 388 A N 0.013 122.895 122.820 0.104 0.000 1.902 388 A HA -0.216 4.108 4.320 0.006 0.000 0.217 388 A C 2.162 179.806 177.584 0.100 0.000 1.181 388 A CA 1.673 53.768 52.037 0.096 0.000 0.623 388 A CB -0.403 18.646 19.000 0.082 0.000 0.818 388 A HN 0.464 nan 8.150 nan 0.000 0.443 389 E N -0.386 119.875 120.200 0.102 0.000 2.150 389 E HA -0.080 4.273 4.350 0.006 0.000 0.193 389 E C 1.920 178.613 176.600 0.154 0.000 0.985 389 E CA 0.977 57.447 56.400 0.117 0.000 0.814 389 E CB -0.216 29.549 29.700 0.109 0.000 0.752 389 E HN 0.401 nan 8.360 nan 0.000 0.466 390 V N 1.475 121.475 119.914 0.143 0.000 2.295 390 V HA -0.260 3.864 4.120 0.006 0.000 0.246 390 V C 2.225 178.426 176.094 0.177 0.000 1.049 390 V CA 1.533 63.926 62.300 0.155 0.000 1.024 390 V CB -0.390 31.506 31.823 0.123 0.000 0.648 390 V HN 0.285 nan 8.190 nan 0.000 0.447 391 L N -0.463 120.846 121.223 0.143 0.000 2.275 391 L HA -0.120 4.224 4.340 0.006 0.000 0.215 391 L C 2.294 179.237 176.870 0.122 0.000 1.119 391 L CA 1.158 56.074 54.840 0.126 0.000 0.790 391 L CB -0.297 41.825 42.059 0.104 0.000 0.919 391 L HN 0.326 nan 8.230 nan 0.000 0.443 392 E N -1.413 118.865 120.200 0.131 0.000 2.472 392 E HA -0.029 4.324 4.350 0.006 0.000 0.196 392 E C 0.429 177.106 176.600 0.129 0.000 1.033 392 E CA -0.153 56.312 56.400 0.107 0.000 0.886 392 E CB 0.106 29.856 29.700 0.083 0.000 0.944 392 E HN 0.350 nan 8.360 nan 0.000 0.492 393 H N -0.161 118.968 119.070 0.098 0.000 2.928 393 H HA 0.010 4.569 4.556 0.005 0.000 0.338 393 H C -1.690 173.715 175.328 0.127 0.000 1.047 393 H CA -1.036 55.085 56.048 0.122 0.000 1.435 393 H CB 1.215 31.073 29.762 0.161 0.000 1.428 393 H HN -0.045 nan 8.280 nan 0.000 0.590 394 P HA -0.162 nan 4.420 nan 0.000 0.216 394 P C 1.032 178.438 177.300 0.177 0.000 1.150 394 P CA 1.187 64.274 63.100 -0.021 0.000 0.837 394 P CB -0.064 31.571 31.700 -0.109 0.000 0.786 395 W N 0.106 121.563 121.300 0.262 0.000 2.381 395 W HA -0.123 4.540 4.660 0.005 0.000 0.301 395 W C 1.818 178.439 176.519 0.170 0.000 1.205 395 W CA 1.104 58.594 57.345 0.243 0.000 1.285 395 W CB -0.508 29.127 29.460 0.291 0.000 1.133 395 W HN -0.244 nan 8.180 nan 0.000 0.521 396 I N 1.074 121.845 120.570 0.334 0.000 2.179 396 I HA -0.273 3.901 4.170 0.006 0.000 0.242 396 I C 2.143 178.237 176.117 -0.038 0.000 1.088 396 I CA 1.694 63.045 61.300 0.084 0.000 1.357 396 I CB -1.476 36.658 38.000 0.223 0.000 1.051 396 I HN 0.061 nan 8.210 nan 0.000 0.409 397 K N 0.879 121.296 120.400 0.028 0.000 2.032 397 K HA -0.142 4.181 4.320 0.006 0.000 0.209 397 K C 2.156 178.714 176.600 -0.070 0.000 1.048 397 K CA 1.700 57.980 56.287 -0.012 0.000 0.927 397 K CB -0.240 32.269 32.500 0.014 0.000 0.712 397 K HN 0.298 nan 8.250 nan 0.000 0.441 398 A N 1.365 124.127 122.820 -0.096 0.000 2.015 398 A HA -0.111 4.213 4.320 0.006 0.000 0.219 398 A C 1.561 179.019 177.584 -0.211 0.000 1.163 398 A CA 1.371 53.330 52.037 -0.130 0.000 0.646 398 A CB -0.126 18.811 19.000 -0.104 0.000 0.806 398 A HN 0.275 nan 8.150 nan 0.000 0.448 399 N N -1.234 117.263 118.700 -0.338 0.000 2.257 399 N HA 0.060 4.803 4.740 0.006 0.000 0.200 399 N C 0.202 175.527 175.510 -0.308 0.000 1.163 399 N CA 0.155 52.962 53.050 -0.405 0.000 0.891 399 N CB 0.371 38.403 38.487 -0.759 0.000 1.067 399 N HN 0.264 nan 8.380 nan 0.000 0.497 400 S N 0.867 116.422 115.700 -0.241 0.000 2.549 400 S HA 0.256 4.729 4.470 0.006 0.000 0.279 400 S C 0.533 175.058 174.600 -0.124 0.000 1.321 400 S CA -0.246 57.858 58.200 -0.160 0.000 1.054 400 S CB 0.689 63.834 63.200 -0.092 0.000 0.899 400 S HN 0.083 nan 8.310 nan 0.000 0.497 401 S N 0.000 115.630 115.700 -0.117 0.000 2.498 401 S HA 0.000 4.474 4.470 0.006 0.000 0.327 401 S CA 0.000 58.142 58.200 -0.096 0.000 1.107 401 S CB 0.000 63.135 63.200 -0.108 0.000 0.593 401 S HN 0.000 nan 8.310 nan 0.000 0.517