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 1ov3_1_A DATA FIRST_RESID 150 DATA SEQUENCE LGSPEFIILQ TYRAIADYEK TSGSEMALST GDVVEVVEKS ESGWWFCQMK DATA SEQUENCE AKRGWIPASF LEPLDSPDET EDPEPNYAGE PYVAIKAYTA VEGDEVSLLE DATA SEQUENCE GEAVEVIHKL LDGWWVIRKD DVTGYFPSMY LQKS 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 150 L HA 0.000 nan 4.340 nan 0.000 0.249 150 L C 0.000 176.879 176.870 0.014 0.000 1.165 150 L CA 0.000 54.848 54.840 0.014 0.000 0.813 150 L CB 0.000 42.067 42.059 0.014 0.000 0.961 151 G N 0.007 108.817 108.800 0.017 0.000 2.509 151 G HA2 0.768 4.728 3.960 -0.000 0.000 0.328 151 G HA3 0.768 4.728 3.960 -0.000 0.000 0.328 151 G C 0.026 174.941 174.900 0.026 0.000 1.194 151 G CA 0.038 45.150 45.100 0.020 0.000 0.967 151 G HN 1.938 nan 8.290 nan 0.000 0.488 152 S N 0.484 116.201 115.700 0.029 0.000 2.530 152 S HA 0.619 5.089 4.470 -0.000 0.000 0.322 152 S C -2.348 172.286 174.600 0.057 0.000 1.085 152 S CA -1.158 57.062 58.200 0.033 0.000 1.096 152 S CB 0.845 64.056 63.200 0.018 0.000 0.988 152 S HN 0.425 nan 8.310 nan 0.000 0.466 153 P HA 0.369 nan 4.420 nan 0.000 0.276 153 P C -0.970 176.458 177.300 0.212 0.000 1.235 153 P CA -0.253 62.955 63.100 0.180 0.000 0.772 153 P CB 0.517 32.377 31.700 0.267 0.000 0.871 154 E N 3.145 123.503 120.200 0.263 0.000 2.246 154 E HA 0.273 4.623 4.350 -0.000 0.000 0.266 154 E C -1.161 175.732 176.600 0.488 0.000 0.880 154 E CA -0.564 55.981 56.400 0.243 0.000 0.762 154 E CB 1.017 30.773 29.700 0.093 0.000 1.180 154 E HN 0.376 nan 8.360 nan 0.000 0.416 155 F N 4.759 124.707 119.950 -0.002 0.000 2.404 155 F HA 0.379 4.906 4.527 -0.000 0.000 0.358 155 F C 0.300 176.100 175.800 0.000 0.000 1.120 155 F CA -1.121 56.878 58.000 -0.002 0.000 1.144 155 F CB 0.659 39.657 39.000 -0.003 0.000 1.133 155 F HN 0.282 nan 8.300 nan 0.000 0.495 156 I N 5.019 125.694 120.570 0.175 0.000 2.306 156 I HA 0.150 4.319 4.170 -0.000 0.000 0.288 156 I C 0.027 176.193 176.117 0.081 0.000 1.036 156 I CA -0.420 60.939 61.300 0.099 0.000 1.221 156 I CB 0.659 38.702 38.000 0.070 0.000 1.385 156 I HN 0.346 nan 8.210 nan 0.000 0.472 157 I N 7.583 128.196 120.570 0.072 0.000 2.578 157 I HA 0.074 4.244 4.170 -0.000 0.000 0.286 157 I C 0.111 176.249 176.117 0.036 0.000 1.126 157 I CA 0.347 61.679 61.300 0.053 0.000 1.380 157 I CB -0.747 37.280 38.000 0.045 0.000 1.408 157 I HN 0.350 nan 8.210 nan 0.000 0.532 158 L N 6.439 127.683 121.223 0.035 0.000 2.334 158 L HA 0.409 4.748 4.340 -0.000 0.000 0.273 158 L C 0.453 177.345 176.870 0.036 0.000 1.013 158 L CA -0.861 54.001 54.840 0.035 0.000 0.816 158 L CB 1.548 43.634 42.059 0.046 0.000 1.278 158 L HN 0.508 nan 8.230 nan 0.000 0.431 159 Q N 0.868 120.696 119.800 0.047 0.000 2.373 159 Q HA 0.293 4.633 4.340 -0.000 0.000 0.255 159 Q C -0.728 175.337 176.000 0.109 0.000 0.980 159 Q CA 0.053 55.889 55.803 0.055 0.000 0.882 159 Q CB 1.088 29.891 28.738 0.109 0.000 1.249 159 Q HN 0.530 nan 8.270 nan 0.000 0.438 160 T N 1.451 116.013 114.554 0.013 0.000 2.887 160 T HA 0.612 4.962 4.350 -0.000 0.000 0.288 160 T C -1.272 173.399 174.700 -0.049 0.000 1.021 160 T CA -0.536 61.601 62.100 0.062 0.000 1.000 160 T CB 0.617 69.488 68.868 0.006 0.000 1.034 160 T HN 0.350 nan 8.240 nan 0.000 0.467 161 Y N 0.112 120.458 120.300 0.076 0.000 2.644 161 Y HA 0.634 5.183 4.550 -0.000 0.000 0.338 161 Y C 0.031 175.965 175.900 0.056 0.000 1.119 161 Y CA -1.267 56.886 58.100 0.088 0.000 1.060 161 Y CB 1.941 40.497 38.460 0.160 0.000 1.294 161 Y HN 0.417 nan 8.280 nan 0.000 0.472 162 R N 1.192 121.818 120.500 0.210 0.000 2.562 162 R HA 0.834 5.174 4.340 -0.000 0.000 0.298 162 R C -1.107 175.250 176.300 0.095 0.000 0.961 162 R CA -0.844 55.324 56.100 0.114 0.000 0.881 162 R CB 1.365 31.704 30.300 0.066 0.000 1.159 162 R HN 0.842 nan 8.270 nan 0.000 0.450 163 A N 5.015 127.872 122.820 0.062 0.000 2.450 163 A HA 0.184 4.504 4.320 -0.000 0.000 0.255 163 A C 1.163 178.761 177.584 0.022 0.000 1.096 163 A CA -0.353 51.704 52.037 0.032 0.000 0.778 163 A CB -0.182 18.838 19.000 0.033 0.000 1.031 163 A HN 0.898 nan 8.150 nan 0.000 0.494 164 I N -0.598 119.975 120.570 0.004 0.000 3.860 164 I HA 0.567 4.737 4.170 -0.000 0.000 0.319 164 I C 0.573 176.690 176.117 0.000 0.000 1.279 164 I CA 0.535 61.836 61.300 0.001 0.000 1.220 164 I CB -0.024 37.971 38.000 -0.009 0.000 1.027 164 I HN 0.554 nan 8.210 nan 0.000 0.428 165 A N 0.476 123.299 122.820 0.006 0.000 2.610 165 A HA 0.510 4.830 4.320 -0.000 0.000 0.291 165 A C -1.600 176.009 177.584 0.042 0.000 1.086 165 A CA -0.709 51.338 52.037 0.017 0.000 0.677 165 A CB 0.837 19.843 19.000 0.010 0.000 1.278 165 A HN 0.110 nan 8.150 nan 0.000 0.414 166 D N 0.568 120.995 120.400 0.045 0.000 2.389 166 D HA 0.414 5.054 4.640 -0.000 0.000 0.247 166 D C -1.113 175.258 176.300 0.119 0.000 1.128 166 D CA 1.186 55.223 54.000 0.061 0.000 0.884 166 D CB 0.709 41.525 40.800 0.027 0.000 1.194 166 D HN 0.421 nan 8.370 nan 0.000 0.441 167 Y N 1.061 121.357 120.300 -0.007 0.000 2.361 167 Y HA 0.240 4.790 4.550 -0.000 0.000 0.337 167 Y C -0.613 175.296 175.900 0.014 0.000 0.965 167 Y CA -0.795 57.305 58.100 0.000 0.000 1.091 167 Y CB 1.290 39.752 38.460 0.002 0.000 1.182 167 Y HN 0.223 nan 8.280 nan 0.000 0.450 168 E N 5.452 125.231 120.200 -0.702 0.000 2.151 168 E HA 0.262 4.612 4.350 -0.000 0.000 0.275 168 E C -0.926 175.234 176.600 -0.733 0.000 0.936 168 E CA -1.029 55.063 56.400 -0.514 0.000 0.777 168 E CB 1.412 30.947 29.700 -0.275 0.000 1.108 168 E HN 0.538 nan 8.360 nan 0.000 0.401 169 K N 1.154 121.340 120.400 -0.356 0.000 2.489 169 K HA -0.033 4.287 4.320 -0.000 0.000 0.278 169 K C 1.110 177.644 176.600 -0.110 0.000 1.000 169 K CA 0.574 56.770 56.287 -0.151 0.000 1.012 169 K CB 0.367 32.849 32.500 -0.029 0.000 0.903 169 K HN 0.603 nan 8.250 nan 0.000 0.485 170 T N -2.315 112.233 114.554 -0.010 0.000 3.010 170 T HA 0.065 4.415 4.350 -0.000 0.000 0.257 170 T C 0.350 175.062 174.700 0.019 0.000 1.020 170 T CA -0.076 62.032 62.100 0.013 0.000 0.938 170 T CB 0.243 69.153 68.868 0.070 0.000 1.049 170 T HN 0.489 nan 8.240 nan 0.000 0.522 171 S N -1.080 114.629 115.700 0.015 0.000 2.570 171 S HA 0.642 5.112 4.470 -0.000 0.000 0.270 171 S C 1.256 175.848 174.600 -0.012 0.000 1.149 171 S CA -0.230 57.964 58.200 -0.011 0.000 0.837 171 S CB 1.100 64.276 63.200 -0.039 0.000 1.124 171 S HN 0.177 nan 8.310 nan 0.000 0.465 172 G N 1.303 110.095 108.800 -0.014 0.000 2.450 172 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.220 172 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.220 172 G C 1.343 176.246 174.900 0.004 0.000 1.130 172 G CA 1.175 46.273 45.100 -0.004 0.000 0.760 172 G HN 1.443 nan 8.290 nan 0.000 0.557 173 S N -0.365 115.331 115.700 -0.008 0.000 2.603 173 S HA 0.233 4.703 4.470 -0.000 0.000 0.220 173 S C 0.637 175.245 174.600 0.013 0.000 0.967 173 S CA -0.108 58.105 58.200 0.022 0.000 0.920 173 S CB 0.166 63.374 63.200 0.013 0.000 0.773 173 S HN 0.549 nan 8.310 nan 0.000 0.529 174 E N 0.616 120.813 120.200 -0.005 0.000 2.330 174 E HA 0.569 4.919 4.350 -0.000 0.000 0.256 174 E C -0.625 176.013 176.600 0.064 0.000 1.146 174 E CA -0.581 55.845 56.400 0.043 0.000 0.945 174 E CB 0.706 30.494 29.700 0.146 0.000 1.182 174 E HN 0.354 nan 8.360 nan 0.000 0.480 175 M N 0.706 120.382 119.600 0.126 0.000 2.386 175 M HA 0.504 4.984 4.480 -0.000 0.000 0.293 175 M C -1.614 174.797 176.300 0.186 0.000 1.120 175 M CA -0.520 54.833 55.300 0.087 0.000 0.909 175 M CB 1.779 34.380 32.600 0.001 0.000 1.661 175 M HN 0.592 nan 8.290 nan 0.000 0.452 176 A N 4.887 127.772 122.820 0.108 0.000 2.407 176 A HA 0.695 5.015 4.320 -0.000 0.000 0.248 176 A C -1.134 176.522 177.584 0.119 0.000 1.082 176 A CA -0.297 51.799 52.037 0.099 0.000 0.785 176 A CB 0.253 19.264 19.000 0.019 0.000 1.020 176 A HN 0.883 nan 8.150 nan 0.000 0.489 177 L N 1.052 122.365 121.223 0.149 0.000 2.354 177 L HA 0.557 4.897 4.340 -0.000 0.000 0.264 177 L C -0.003 176.912 176.870 0.074 0.000 1.008 177 L CA -0.459 54.448 54.840 0.111 0.000 0.819 177 L CB 2.471 44.610 42.059 0.133 0.000 1.339 177 L HN 0.646 nan 8.230 nan 0.000 0.420 178 S N -0.311 115.420 115.700 0.050 0.000 2.500 178 S HA 0.371 4.841 4.470 -0.000 0.000 0.301 178 S C -0.506 174.114 174.600 0.033 0.000 1.092 178 S CA -0.601 57.620 58.200 0.035 0.000 1.030 178 S CB 1.879 65.093 63.200 0.023 0.000 1.031 178 S HN 0.587 nan 8.310 nan 0.000 0.483 179 T N 2.594 117.164 114.554 0.027 0.000 2.819 179 T HA 0.305 4.655 4.350 -0.000 0.000 0.282 179 T C 1.446 176.159 174.700 0.021 0.000 1.013 179 T CA 1.463 63.577 62.100 0.022 0.000 1.159 179 T CB -0.187 68.691 68.868 0.016 0.000 1.007 179 T HN 1.174 nan 8.240 nan 0.000 0.514 180 G N 3.242 112.056 108.800 0.023 0.000 2.213 180 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.236 180 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.236 180 G C -0.092 174.824 174.900 0.027 0.000 0.991 180 G CA -0.206 44.907 45.100 0.023 0.000 0.629 180 G HN 0.699 nan 8.290 nan 0.000 0.517 181 D N 0.556 120.974 120.400 0.030 0.000 2.443 181 D HA 0.409 5.049 4.640 -0.000 0.000 0.239 181 D C 0.585 176.910 176.300 0.043 0.000 1.136 181 D CA 0.274 54.293 54.000 0.032 0.000 0.879 181 D CB 1.647 42.468 40.800 0.035 0.000 1.195 181 D HN 0.184 nan 8.370 nan 0.000 0.443 182 V N 2.960 122.897 119.914 0.039 0.000 2.394 182 V HA 0.372 4.492 4.120 -0.000 0.000 0.282 182 V C 0.373 176.502 176.094 0.058 0.000 1.031 182 V CA -0.620 61.711 62.300 0.051 0.000 0.881 182 V CB 1.450 33.294 31.823 0.034 0.000 0.982 182 V HN 0.389 nan 8.190 nan 0.000 0.451 183 V N 2.150 122.119 119.914 0.092 0.000 3.001 183 V HA 0.746 4.866 4.120 -0.000 0.000 0.314 183 V C -0.646 175.523 176.094 0.126 0.000 1.099 183 V CA -0.840 61.515 62.300 0.091 0.000 0.989 183 V CB 2.207 34.084 31.823 0.091 0.000 1.040 183 V HN 0.829 nan 8.190 nan 0.000 0.434 184 E N 1.537 121.794 120.200 0.094 0.000 2.179 184 E HA 0.642 4.991 4.350 -0.000 0.000 0.275 184 E C -1.269 175.394 176.600 0.105 0.000 0.945 184 E CA -0.855 55.605 56.400 0.100 0.000 0.792 184 E CB 2.400 32.135 29.700 0.059 0.000 1.125 184 E HN 0.647 nan 8.360 nan 0.000 0.397 185 V N 3.981 123.964 119.914 0.117 0.000 2.364 185 V HA 0.045 4.164 4.120 -0.000 0.000 0.272 185 V C 0.832 176.948 176.094 0.037 0.000 1.036 185 V CA -0.191 62.146 62.300 0.060 0.000 0.880 185 V CB 1.194 32.992 31.823 -0.042 0.000 0.991 185 V HN 0.641 nan 8.190 nan 0.000 0.460 186 V N 3.261 123.234 119.914 0.098 0.000 2.426 186 V HA 0.150 4.270 4.120 -0.000 0.000 0.242 186 V C 0.758 176.891 176.094 0.065 0.000 1.036 186 V CA 1.080 63.461 62.300 0.134 0.000 1.044 186 V CB 0.051 32.068 31.823 0.323 0.000 0.688 186 V HN 0.932 nan 8.190 nan 0.000 0.462 187 E N -0.033 120.211 120.200 0.074 0.000 2.335 187 E HA 0.367 4.717 4.350 -0.000 0.000 0.280 187 E C -1.459 175.084 176.600 -0.095 0.000 0.918 187 E CA -0.657 55.733 56.400 -0.018 0.000 0.765 187 E CB 1.826 31.536 29.700 0.016 0.000 1.218 187 E HN 0.267 nan 8.360 nan 0.000 0.425 188 K N 1.548 121.796 120.400 -0.253 0.000 2.159 188 K HA 0.414 4.734 4.320 -0.000 0.000 0.266 188 K C -0.727 175.887 176.600 0.024 0.000 0.975 188 K CA -0.674 55.389 56.287 -0.373 0.000 0.865 188 K CB 1.966 34.012 32.500 -0.757 0.000 1.087 188 K HN 0.261 nan 8.250 nan 0.000 0.446 189 S N 1.318 117.182 115.700 0.273 0.000 2.482 189 S HA 0.062 4.532 4.470 -0.000 0.000 0.303 189 S C 0.839 175.585 174.600 0.243 0.000 1.091 189 S CA -0.787 57.552 58.200 0.232 0.000 1.057 189 S CB 0.978 64.334 63.200 0.259 0.000 1.031 189 S HN 0.737 nan 8.310 nan 0.000 0.485 190 E N 2.744 123.038 120.200 0.157 0.000 2.401 190 E HA -0.109 4.241 4.350 -0.000 0.000 0.199 190 E C 1.368 178.033 176.600 0.108 0.000 1.023 190 E CA 1.293 57.767 56.400 0.124 0.000 0.859 190 E CB -0.280 29.469 29.700 0.083 0.000 0.780 190 E HN 0.631 nan 8.360 nan 0.000 0.523 191 S N 0.096 115.884 115.700 0.146 0.000 2.507 191 S HA 0.068 4.538 4.470 -0.000 0.000 0.235 191 S C 1.752 176.377 174.600 0.042 0.000 0.988 191 S CA 0.626 58.914 58.200 0.147 0.000 0.944 191 S CB -0.225 63.149 63.200 0.291 0.000 0.762 191 S HN 0.641 nan 8.310 nan 0.000 0.526 192 G N -0.609 108.207 108.800 0.027 0.000 2.176 192 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.232 192 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.232 192 G C -0.248 174.476 174.900 -0.293 0.000 0.986 192 G CA -0.163 44.824 45.100 -0.189 0.000 0.643 192 G HN 0.531 nan 8.290 nan 0.000 0.522 193 W N 0.009 121.315 121.300 0.011 0.000 2.390 193 W HA 0.722 5.382 4.660 -0.000 0.000 0.312 193 W C -0.327 176.362 176.519 0.284 0.000 1.123 193 W CA -1.049 56.319 57.345 0.038 0.000 1.202 193 W CB 0.771 30.270 29.460 0.064 0.000 1.251 193 W HN 0.055 nan 8.180 nan 0.000 0.511 194 W N 3.890 125.308 121.300 0.197 0.000 2.587 194 W HA 0.320 4.980 4.660 0.000 0.000 0.324 194 W C -0.992 175.616 176.519 0.148 0.000 1.040 194 W CA -2.317 55.095 57.345 0.112 0.000 1.222 194 W CB 0.434 29.874 29.460 -0.033 0.000 1.381 194 W HN 0.064 nan 8.180 nan 0.000 0.483 195 F N 4.228 124.310 119.950 0.221 0.000 2.413 195 F HA 0.448 4.975 4.527 -0.000 0.000 0.359 195 F C 0.010 175.873 175.800 0.105 0.000 1.122 195 F CA -0.116 57.959 58.000 0.125 0.000 1.160 195 F CB 0.213 39.250 39.000 0.061 0.000 1.146 195 F HN 0.138 nan 8.300 nan 0.000 0.514 196 C N 4.173 123.289 119.300 -0.306 0.000 2.973 196 C HA 0.697 5.157 4.460 -0.000 0.000 0.329 196 C C -0.670 174.165 174.990 -0.259 0.000 1.327 196 C CA -0.801 58.131 59.018 -0.142 0.000 1.632 196 C CB 1.978 29.719 27.740 0.001 0.000 2.098 196 C HN 0.774 nan 8.230 nan 0.000 0.469 197 Q N 0.668 120.415 119.800 -0.089 0.000 2.359 197 Q HA 0.608 4.948 4.340 -0.000 0.000 0.274 197 Q C -1.208 174.781 176.000 -0.019 0.000 1.074 197 Q CA -0.733 55.029 55.803 -0.069 0.000 0.810 197 Q CB 1.210 29.934 28.738 -0.023 0.000 1.342 197 Q HN 0.548 nan 8.270 nan 0.000 0.427 198 M N 2.062 121.651 119.600 -0.018 0.000 2.248 198 M HA 0.078 4.558 4.480 -0.000 0.000 0.345 198 M C 0.072 176.374 176.300 0.003 0.000 1.243 198 M CA 0.482 55.783 55.300 0.001 0.000 1.090 198 M CB 0.147 32.746 32.600 -0.002 0.000 1.683 198 M HN 0.743 nan 8.290 nan 0.000 0.450 199 K N 2.416 122.823 120.400 0.011 0.000 2.419 199 K HA 0.278 4.598 4.320 -0.000 0.000 0.282 199 K C -0.317 176.277 176.600 -0.010 0.000 1.056 199 K CA -0.219 56.070 56.287 0.002 0.000 1.035 199 K CB 0.379 32.883 32.500 0.007 0.000 0.921 199 K HN 0.750 nan 8.250 nan 0.000 0.472 200 A N 5.115 127.922 122.820 -0.022 0.000 2.425 200 A HA 0.160 4.480 4.320 -0.000 0.000 0.249 200 A C -0.294 177.269 177.584 -0.036 0.000 1.084 200 A CA -0.350 51.669 52.037 -0.029 0.000 0.781 200 A CB 0.359 19.335 19.000 -0.039 0.000 1.019 200 A HN 0.677 nan 8.150 nan 0.000 0.490 201 K N 1.250 121.630 120.400 -0.033 0.000 2.202 201 K HA 0.403 4.723 4.320 -0.000 0.000 0.264 201 K C 0.303 176.869 176.600 -0.057 0.000 1.010 201 K CA 0.018 56.283 56.287 -0.037 0.000 0.940 201 K CB 0.941 33.425 32.500 -0.027 0.000 0.983 201 K HN 0.945 nan 8.250 nan 0.000 0.475 202 R N -1.427 119.032 120.500 -0.068 0.000 2.734 202 R HA 0.755 5.095 4.340 -0.000 0.000 0.271 202 R C -0.480 175.754 176.300 -0.111 0.000 1.021 202 R CA -0.943 55.095 56.100 -0.104 0.000 0.893 202 R CB 1.477 31.700 30.300 -0.128 0.000 1.244 202 R HN 0.704 nan 8.270 nan 0.000 0.464 203 G N 0.017 108.713 108.800 -0.174 0.000 2.359 203 G HA2 0.181 4.141 3.960 -0.000 0.000 0.293 203 G HA3 0.181 4.141 3.960 -0.000 0.000 0.293 203 G C -2.070 172.695 174.900 -0.226 0.000 1.300 203 G CA -1.121 43.871 45.100 -0.181 0.000 0.888 203 G HN 0.451 nan 8.290 nan 0.000 0.541 204 W N 0.588 121.860 121.300 -0.046 0.000 2.266 204 W HA 0.619 5.279 4.660 -0.000 0.000 0.317 204 W C 0.996 177.473 176.519 -0.070 0.000 1.310 204 W CA -0.088 57.226 57.345 -0.052 0.000 1.207 204 W CB 0.797 30.224 29.460 -0.055 0.000 1.199 204 W HN 0.553 nan 8.180 nan 0.000 0.544 205 I N 1.050 121.716 120.570 0.160 0.000 2.969 205 I HA 0.648 4.818 4.170 -0.000 0.000 0.307 205 I C -2.430 173.712 176.117 0.042 0.000 1.149 205 I CA -3.154 58.165 61.300 0.032 0.000 1.008 205 I CB 1.423 39.413 38.000 -0.017 0.000 1.232 205 I HN 0.098 nan 8.210 nan 0.000 0.435 206 P HA 0.290 nan 4.420 nan 0.000 0.276 206 P C 0.604 177.999 177.300 0.159 0.000 1.253 206 P CA -0.318 62.803 63.100 0.036 0.000 0.766 206 P CB 1.502 33.157 31.700 -0.074 0.000 0.845 207 A N 3.459 126.370 122.820 0.153 0.000 1.948 207 A HA -0.230 4.090 4.320 -0.000 0.000 0.220 207 A C 2.134 179.825 177.584 0.178 0.000 1.177 207 A CA 2.234 54.360 52.037 0.147 0.000 0.636 207 A CB -1.401 17.673 19.000 0.124 0.000 0.815 207 A HN 0.604 nan 8.150 nan 0.000 0.449 208 S N -1.606 114.231 115.700 0.228 0.000 2.500 208 S HA -0.051 4.419 4.470 -0.000 0.000 0.239 208 S C 1.184 175.883 174.600 0.165 0.000 0.989 208 S CA 1.027 59.336 58.200 0.181 0.000 0.951 208 S CB -0.622 62.674 63.200 0.161 0.000 0.759 208 S HN 0.357 nan 8.310 nan 0.000 0.523 209 F N 1.502 121.466 119.950 0.023 0.000 2.797 209 F HA 0.511 5.038 4.527 -0.000 0.000 0.302 209 F C 0.692 176.500 175.800 0.013 0.000 1.130 209 F CA -0.538 57.470 58.000 0.014 0.000 1.387 209 F CB -0.105 38.904 39.000 0.016 0.000 1.107 209 F HN 0.143 nan 8.300 nan 0.000 0.577 210 L N 0.153 121.473 121.223 0.162 0.000 2.333 210 L HA 0.504 4.844 4.340 -0.000 0.000 0.269 210 L C -0.350 176.554 176.870 0.056 0.000 1.010 210 L CA -0.851 54.047 54.840 0.097 0.000 0.818 210 L CB 2.225 44.338 42.059 0.090 0.000 1.306 210 L HN 0.020 nan 8.230 nan 0.000 0.430 211 E N 0.834 121.057 120.200 0.040 0.000 2.367 211 E HA 0.597 4.947 4.350 -0.000 0.000 0.273 211 E C -2.777 173.838 176.600 0.026 0.000 0.903 211 E CA -2.133 54.283 56.400 0.027 0.000 0.764 211 E CB 1.614 31.323 29.700 0.014 0.000 1.252 211 E HN 0.220 nan 8.360 nan 0.000 0.446 212 P HA 0.026 nan 4.420 nan 0.000 0.267 212 P C 0.630 177.940 177.300 0.017 0.000 1.200 212 P CA -0.237 62.875 63.100 0.020 0.000 0.772 212 P CB 0.627 32.339 31.700 0.019 0.000 0.855 213 L N 0.933 122.165 121.223 0.015 0.000 2.042 213 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 213 L C 1.550 178.427 176.870 0.011 0.000 1.076 213 L CA 2.186 57.034 54.840 0.013 0.000 0.749 213 L CB -0.341 41.725 42.059 0.012 0.000 0.893 213 L HN 0.524 nan 8.230 nan 0.000 0.432 214 D N -1.700 118.706 120.400 0.011 0.000 2.531 214 D HA -0.056 4.584 4.640 -0.000 0.000 0.263 214 D C 1.193 177.499 176.300 0.010 0.000 1.057 214 D CA 0.458 54.464 54.000 0.010 0.000 0.909 214 D CB 0.441 41.247 40.800 0.009 0.000 1.236 214 D HN 0.086 nan 8.370 nan 0.000 0.494 215 S N 0.037 115.744 115.700 0.012 0.000 2.577 215 S HA 0.336 4.805 4.470 -0.000 0.000 0.239 215 S C -1.967 172.642 174.600 0.014 0.000 1.236 215 S CA -0.951 57.256 58.200 0.012 0.000 1.233 215 S CB 0.636 63.845 63.200 0.014 0.000 0.908 215 S HN 0.085 nan 8.310 nan 0.000 0.493 216 P HA 0.038 nan 4.420 nan 0.000 0.230 216 P C 0.347 177.654 177.300 0.012 0.000 1.158 216 P CA 0.882 63.989 63.100 0.012 0.000 0.769 216 P CB 0.039 31.744 31.700 0.009 0.000 0.807 217 D N -0.907 119.500 120.400 0.012 0.000 2.346 217 D HA -0.003 4.637 4.640 -0.000 0.000 0.206 217 D C 0.481 176.791 176.300 0.017 0.000 1.001 217 D CA 0.476 54.484 54.000 0.013 0.000 0.871 217 D CB -0.104 40.702 40.800 0.011 0.000 0.943 217 D HN 0.271 nan 8.370 nan 0.000 0.518 218 E N 1.175 121.385 120.200 0.018 0.000 2.180 218 E HA 0.086 4.436 4.350 -0.000 0.000 0.283 218 E C 0.061 176.676 176.600 0.025 0.000 1.061 218 E CA 0.033 56.445 56.400 0.021 0.000 0.861 218 E CB 1.059 30.770 29.700 0.018 0.000 1.056 218 E HN -0.121 nan 8.360 nan 0.000 0.407 219 T N 2.655 117.227 114.554 0.030 0.000 2.901 219 T HA 0.015 4.365 4.350 -0.000 0.000 0.301 219 T C 0.824 175.545 174.700 0.035 0.000 1.012 219 T CA 0.139 62.261 62.100 0.036 0.000 1.135 219 T CB 0.455 69.352 68.868 0.048 0.000 0.936 219 T HN 0.432 nan 8.240 nan 0.000 0.539 220 E N 2.406 122.627 120.200 0.035 0.000 2.472 220 E HA 0.067 4.417 4.350 -0.000 0.000 0.196 220 E C -0.014 176.607 176.600 0.034 0.000 1.033 220 E CA -0.250 56.170 56.400 0.034 0.000 0.886 220 E CB 0.359 30.079 29.700 0.034 0.000 0.944 220 E HN 0.685 nan 8.360 nan 0.000 0.492 221 D N 2.710 123.131 120.400 0.036 0.000 2.423 221 D HA 0.043 4.683 4.640 -0.000 0.000 0.238 221 D C -2.088 174.242 176.300 0.050 0.000 1.142 221 D CA -0.783 53.232 54.000 0.025 0.000 0.884 221 D CB 0.456 41.255 40.800 -0.002 0.000 1.199 221 D HN -0.055 nan 8.370 nan 0.000 0.438 222 P HA 0.051 nan 4.420 nan 0.000 0.272 222 P C 0.039 177.400 177.300 0.103 0.000 1.240 222 P CA -0.277 62.843 63.100 0.033 0.000 0.791 222 P CB 0.626 32.316 31.700 -0.016 0.000 0.978 223 E N 1.302 121.506 120.200 0.007 0.000 2.390 223 E HA 0.198 4.548 4.350 -0.000 0.000 0.261 223 E C -2.001 174.445 176.600 -0.256 0.000 1.076 223 E CA -1.749 54.597 56.400 -0.091 0.000 0.905 223 E CB -0.930 28.704 29.700 -0.109 0.000 0.984 223 E HN 0.313 nan 8.360 nan 0.000 0.427 224 P HA 0.041 nan 4.420 nan 0.000 0.270 224 P C -0.181 176.725 177.300 -0.656 0.000 1.223 224 P CA -0.022 62.511 63.100 -0.944 0.000 0.785 224 P CB 0.426 31.291 31.700 -1.391 0.000 0.923 225 N N 0.992 119.368 118.700 -0.540 0.000 2.682 225 N HA 0.135 4.875 4.740 -0.000 0.000 0.252 225 N C -0.051 175.294 175.510 -0.276 0.000 1.081 225 N CA -0.363 52.485 53.050 -0.337 0.000 0.844 225 N CB -0.120 38.258 38.487 -0.181 0.000 1.167 225 N HN 0.276 nan 8.380 nan 0.000 0.523 226 Y N 1.250 121.502 120.300 -0.081 0.000 2.497 226 Y HA -0.050 4.500 4.550 -0.000 0.000 0.292 226 Y C 2.164 178.040 175.900 -0.039 0.000 1.137 226 Y CA 0.906 58.968 58.100 -0.063 0.000 1.285 226 Y CB 0.173 38.596 38.460 -0.061 0.000 0.991 226 Y HN 0.643 nan 8.280 nan 0.000 0.556 227 A N 0.483 123.354 122.820 0.086 0.000 1.969 227 A HA 0.307 4.627 4.320 -0.000 0.000 0.218 227 A C 1.541 179.147 177.584 0.036 0.000 1.169 227 A CA 1.091 53.159 52.037 0.052 0.000 0.635 227 A CB -0.994 18.024 19.000 0.030 0.000 0.810 227 A HN 0.499 nan 8.150 nan 0.000 0.445 228 G N -1.428 107.382 108.800 0.016 0.000 2.719 228 G HA2 0.009 3.969 3.960 -0.000 0.000 0.686 228 G HA3 0.009 3.969 3.960 -0.000 0.000 0.686 228 G C -0.706 174.217 174.900 0.039 0.000 1.201 228 G CA -0.047 45.066 45.100 0.021 0.000 0.768 228 G HN 0.584 nan 8.290 nan 0.000 0.629 229 E N 1.796 122.042 120.200 0.077 0.000 2.248 229 E HA 0.596 4.946 4.350 -0.000 0.000 0.267 229 E C -2.374 174.366 176.600 0.234 0.000 0.877 229 E CA -2.381 54.102 56.400 0.138 0.000 0.759 229 E CB 2.744 32.563 29.700 0.197 0.000 1.182 229 E HN 0.349 nan 8.360 nan 0.000 0.418 230 P HA 0.141 nan 4.420 nan 0.000 0.282 230 P C -1.438 175.936 177.300 0.123 0.000 1.262 230 P CA 0.183 63.360 63.100 0.127 0.000 0.773 230 P CB 0.289 32.006 31.700 0.029 0.000 0.879 231 Y N 1.154 121.482 120.300 0.046 0.000 2.638 231 Y HA 0.575 5.125 4.550 -0.000 0.000 0.339 231 Y C -0.085 175.830 175.900 0.026 0.000 1.084 231 Y CA -1.067 57.070 58.100 0.062 0.000 1.068 231 Y CB 2.144 40.677 38.460 0.122 0.000 1.294 231 Y HN 0.182 nan 8.280 nan 0.000 0.480 232 V N 1.080 121.106 119.914 0.186 0.000 2.789 232 V HA 0.875 4.995 4.120 -0.000 0.000 0.311 232 V C -0.963 175.191 176.094 0.100 0.000 1.073 232 V CA -0.861 61.494 62.300 0.091 0.000 0.921 232 V CB 1.538 33.390 31.823 0.048 0.000 1.009 232 V HN 0.941 nan 8.190 nan 0.000 0.426 233 A N 5.871 128.718 122.820 0.045 0.000 2.454 233 A HA 0.447 4.767 4.320 -0.000 0.000 0.260 233 A C 0.835 178.476 177.584 0.095 0.000 1.106 233 A CA 0.300 52.392 52.037 0.091 0.000 0.780 233 A CB -0.080 18.949 19.000 0.047 0.000 1.044 233 A HN 1.412 nan 8.150 nan 0.000 0.498 234 I N -0.692 119.949 120.570 0.118 0.000 3.860 234 I HA 0.366 4.536 4.170 -0.000 0.000 0.319 234 I C 0.513 176.640 176.117 0.016 0.000 1.279 234 I CA 0.265 61.603 61.300 0.063 0.000 1.220 234 I CB -0.033 38.005 38.000 0.063 0.000 1.027 234 I HN 0.480 nan 8.210 nan 0.000 0.428 235 K N 1.893 122.292 120.400 -0.001 0.000 2.525 235 K HA 0.708 5.028 4.320 -0.000 0.000 0.254 235 K C -0.846 175.700 176.600 -0.090 0.000 0.934 235 K CA -0.600 55.598 56.287 -0.148 0.000 0.802 235 K CB 2.289 34.524 32.500 -0.442 0.000 1.295 235 K HN 0.118 nan 8.250 nan 0.000 0.433 236 A N 2.483 125.265 122.820 -0.063 0.000 2.425 236 A HA 0.313 4.633 4.320 -0.000 0.000 0.242 236 A C -1.358 176.268 177.584 0.070 0.000 1.077 236 A CA 0.194 52.257 52.037 0.043 0.000 0.781 236 A CB 0.058 19.068 19.000 0.015 0.000 1.020 236 A HN 0.664 nan 8.150 nan 0.000 0.494 237 Y N 0.315 120.672 120.300 0.096 0.000 2.441 237 Y HA 0.464 5.013 4.550 -0.000 0.000 0.334 237 Y C -0.409 175.594 175.900 0.173 0.000 1.061 237 Y CA -0.314 57.847 58.100 0.102 0.000 1.032 237 Y CB 1.789 40.305 38.460 0.093 0.000 1.266 237 Y HN 0.595 nan 8.280 nan 0.000 0.441 238 T N 6.024 120.187 114.554 -0.652 0.000 2.733 238 T HA 0.644 4.994 4.350 -0.000 0.000 0.294 238 T C -0.068 174.198 174.700 -0.724 0.000 0.956 238 T CA -0.184 61.637 62.100 -0.464 0.000 0.987 238 T CB 0.504 69.218 68.868 -0.257 0.000 0.920 238 T HN 0.850 nan 8.240 nan 0.000 0.470 239 A N 3.527 126.185 122.820 -0.270 0.000 2.565 239 A HA 0.271 4.591 4.320 -0.000 0.000 0.237 239 A C 1.253 178.808 177.584 -0.048 0.000 1.053 239 A CA -0.205 51.818 52.037 -0.023 0.000 0.755 239 A CB 0.093 19.181 19.000 0.148 0.000 0.980 239 A HN 0.754 nan 8.150 nan 0.000 0.506 240 V N 2.386 122.328 119.914 0.047 0.000 2.627 240 V HA 0.037 4.157 4.120 -0.000 0.000 0.239 240 V C 1.066 177.178 176.094 0.029 0.000 1.077 240 V CA 1.033 63.350 62.300 0.029 0.000 1.103 240 V CB -0.577 31.285 31.823 0.065 0.000 0.802 240 V HN 0.869 nan 8.190 nan 0.000 0.482 241 E N 0.503 120.724 120.200 0.036 0.000 2.343 241 E HA 0.267 4.617 4.350 -0.000 0.000 0.269 241 E C 1.147 177.777 176.600 0.050 0.000 1.047 241 E CA 0.376 56.779 56.400 0.005 0.000 0.874 241 E CB 1.305 30.961 29.700 -0.072 0.000 1.033 241 E HN 0.314 nan 8.360 nan 0.000 0.409 242 G N 2.344 111.167 108.800 0.037 0.000 2.516 242 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.221 242 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.221 242 G C 0.771 175.728 174.900 0.095 0.000 1.107 242 G CA 0.996 46.130 45.100 0.057 0.000 0.747 242 G HN 0.591 nan 8.290 nan 0.000 0.567 243 D N -0.440 120.031 120.400 0.119 0.000 2.363 243 D HA 0.107 4.747 4.640 -0.000 0.000 0.214 243 D C 0.586 177.079 176.300 0.322 0.000 1.093 243 D CA -0.195 53.933 54.000 0.213 0.000 0.837 243 D CB -0.013 40.943 40.800 0.259 0.000 0.948 243 D HN 0.342 nan 8.370 nan 0.000 0.507 244 E N -0.198 120.168 120.200 0.277 0.000 2.280 244 E HA 0.489 4.839 4.350 -0.000 0.000 0.264 244 E C -0.645 176.175 176.600 0.366 0.000 1.064 244 E CA -1.016 55.620 56.400 0.395 0.000 0.900 244 E CB 2.441 32.397 29.700 0.427 0.000 1.123 244 E HN -0.139 nan 8.360 nan 0.000 0.418 245 V N 1.627 121.830 119.914 0.481 0.000 2.459 245 V HA 0.185 4.305 4.120 -0.000 0.000 0.295 245 V C -0.314 176.073 176.094 0.489 0.000 1.029 245 V CA -0.651 61.883 62.300 0.390 0.000 0.874 245 V CB 1.780 33.788 31.823 0.309 0.000 0.985 245 V HN 0.574 nan 8.190 nan 0.000 0.438 246 S N 5.990 121.866 115.700 0.294 0.000 2.489 246 S HA 0.680 5.150 4.470 -0.000 0.000 0.277 246 S C -0.380 174.353 174.600 0.222 0.000 1.230 246 S CA -0.338 58.017 58.200 0.257 0.000 1.053 246 S CB 0.291 63.559 63.200 0.114 0.000 0.955 246 S HN 0.472 nan 8.310 nan 0.000 0.488 247 L N 3.304 124.707 121.223 0.300 0.000 2.354 247 L HA 0.614 4.954 4.340 -0.000 0.000 0.264 247 L C -0.736 176.220 176.870 0.143 0.000 1.008 247 L CA -0.917 54.004 54.840 0.135 0.000 0.819 247 L CB 1.432 43.454 42.059 -0.061 0.000 1.339 247 L HN 0.395 nan 8.230 nan 0.000 0.420 248 L N 0.578 121.842 121.223 0.068 0.000 2.352 248 L HA 0.396 4.736 4.340 -0.000 0.000 0.269 248 L C 0.375 177.272 176.870 0.045 0.000 1.034 248 L CA -0.594 54.278 54.840 0.052 0.000 0.806 248 L CB 1.396 43.472 42.059 0.028 0.000 1.244 248 L HN 0.598 nan 8.230 nan 0.000 0.447 249 E N 0.857 121.076 120.200 0.032 0.000 2.480 249 E HA 0.121 4.471 4.350 -0.000 0.000 0.258 249 E C 0.829 177.440 176.600 0.018 0.000 0.984 249 E CA 0.983 57.398 56.400 0.024 0.000 0.930 249 E CB 0.330 30.033 29.700 0.005 0.000 0.936 249 E HN 0.795 nan 8.360 nan 0.000 0.466 250 G N 3.844 112.656 108.800 0.020 0.000 2.176 250 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.232 250 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.232 250 G C -0.047 174.858 174.900 0.009 0.000 0.986 250 G CA 0.110 45.218 45.100 0.014 0.000 0.643 250 G HN 0.605 nan 8.290 nan 0.000 0.522 251 E N 0.878 121.080 120.200 0.002 0.000 2.338 251 E HA 0.534 4.884 4.350 -0.000 0.000 0.272 251 E C 0.604 177.195 176.600 -0.015 0.000 1.029 251 E CA 0.233 56.627 56.400 -0.010 0.000 0.872 251 E CB 1.208 30.895 29.700 -0.021 0.000 1.015 251 E HN 0.598 nan 8.360 nan 0.000 0.417 252 A N 2.838 125.655 122.820 -0.004 0.000 2.327 252 A HA 0.515 4.835 4.320 -0.000 0.000 0.283 252 A C -0.065 177.520 177.584 0.001 0.000 1.127 252 A CA -0.554 51.488 52.037 0.009 0.000 0.810 252 A CB 0.562 19.572 19.000 0.016 0.000 1.066 252 A HN 0.417 nan 8.150 nan 0.000 0.492 253 V N -0.411 119.516 119.914 0.022 0.000 3.167 253 V HA 0.732 4.852 4.120 -0.000 0.000 0.310 253 V C -0.736 175.401 176.094 0.071 0.000 1.207 253 V CA -0.985 61.325 62.300 0.015 0.000 1.059 253 V CB 1.767 33.560 31.823 -0.051 0.000 1.079 253 V HN 0.842 nan 8.190 nan 0.000 0.446 254 E N 0.700 120.933 120.200 0.054 0.000 2.129 254 E HA 0.557 4.907 4.350 -0.000 0.000 0.268 254 E C -1.268 175.364 176.600 0.054 0.000 0.900 254 E CA -0.717 55.726 56.400 0.073 0.000 0.755 254 E CB 2.227 31.956 29.700 0.049 0.000 1.117 254 E HN 0.567 nan 8.360 nan 0.000 0.410 255 V N 5.412 125.365 119.914 0.065 0.000 2.455 255 V HA 0.066 4.186 4.120 -0.000 0.000 0.273 255 V C 1.113 177.159 176.094 -0.080 0.000 1.045 255 V CA 0.265 62.538 62.300 -0.044 0.000 0.976 255 V CB 0.265 31.945 31.823 -0.239 0.000 0.993 255 V HN 0.692 nan 8.190 nan 0.000 0.475 256 I N 1.087 121.609 120.570 -0.081 0.000 4.181 256 I HA 0.414 4.584 4.170 -0.000 0.000 0.331 256 I C 0.686 176.704 176.117 -0.164 0.000 1.312 256 I CA 0.289 61.521 61.300 -0.112 0.000 1.146 256 I CB 0.299 38.280 38.000 -0.033 0.000 1.074 256 I HN 0.617 nan 8.210 nan 0.000 0.402 257 H N 2.295 121.191 119.070 -0.290 0.000 3.277 257 H HA 0.370 4.926 4.556 -0.000 0.000 0.329 257 H C -0.928 174.092 175.328 -0.513 0.000 1.034 257 H CA -0.722 55.128 56.048 -0.330 0.000 1.530 257 H CB 1.183 30.826 29.762 -0.198 0.000 1.837 257 H HN 0.085 nan 8.280 nan 0.000 0.493 258 K N 6.155 126.154 120.400 -0.667 0.000 2.307 258 K HA 0.171 4.491 4.320 -0.000 0.000 0.240 258 K C -0.137 176.129 176.600 -0.557 0.000 1.214 258 K CA -0.315 55.153 56.287 -1.366 0.000 1.149 258 K CB 0.258 31.980 32.500 -1.297 0.000 1.668 258 K HN 0.360 nan 8.250 nan 0.000 0.314 259 L N 2.055 123.082 121.223 -0.328 0.000 2.490 259 L HA -0.057 4.283 4.340 -0.000 0.000 0.274 259 L C 1.689 178.654 176.870 0.158 0.000 1.201 259 L CA -0.076 54.700 54.840 -0.107 0.000 0.869 259 L CB 0.294 42.350 42.059 -0.005 0.000 1.123 259 L HN 0.484 nan 8.230 nan 0.000 0.484 260 L N 1.730 123.008 121.223 0.091 0.000 2.187 260 L HA -0.220 4.119 4.340 -0.000 0.000 0.213 260 L C 1.743 178.701 176.870 0.146 0.000 1.100 260 L CA 1.105 56.022 54.840 0.128 0.000 0.765 260 L CB -0.481 41.628 42.059 0.084 0.000 0.904 260 L HN 0.844 nan 8.230 nan 0.000 0.437 261 D N -0.625 119.870 120.400 0.157 0.000 2.363 261 D HA 0.000 4.640 4.640 -0.000 0.000 0.226 261 D C 1.514 177.905 176.300 0.152 0.000 1.020 261 D CA 0.778 54.882 54.000 0.172 0.000 0.892 261 D CB -0.083 40.836 40.800 0.197 0.000 0.900 261 D HN 0.271 nan 8.370 nan 0.000 0.531 262 G N -0.890 107.956 108.800 0.075 0.000 2.179 262 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.260 262 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.260 262 G C -0.342 174.294 174.900 -0.440 0.000 0.977 262 G CA -0.023 44.925 45.100 -0.252 0.000 0.641 262 G HN 0.296 nan 8.290 nan 0.000 0.533 263 W N 0.821 122.125 121.300 0.006 0.000 2.309 263 W HA 0.704 5.363 4.660 -0.000 0.000 0.332 263 W C -0.174 176.571 176.519 0.377 0.000 0.962 263 W CA -1.490 55.906 57.345 0.086 0.000 1.497 263 W CB 0.320 29.808 29.460 0.045 0.000 1.308 263 W HN 0.098 nan 8.180 nan 0.000 0.384 264 W N 2.205 123.602 121.300 0.162 0.000 2.237 264 W HA 0.432 5.092 4.660 -0.000 0.000 0.335 264 W C -0.176 176.405 176.519 0.103 0.000 1.230 264 W CA -1.609 55.788 57.345 0.086 0.000 1.253 264 W CB 0.295 29.730 29.460 -0.041 0.000 1.129 264 W HN -0.260 nan 8.180 nan 0.000 0.590 265 V N 5.583 125.597 119.914 0.168 0.000 2.432 265 V HA 0.321 4.441 4.120 -0.000 0.000 0.275 265 V C 0.294 176.412 176.094 0.039 0.000 1.043 265 V CA -0.613 61.667 62.300 -0.034 0.000 0.925 265 V CB 0.052 31.802 31.823 -0.121 0.000 0.985 265 V HN 0.373 nan 8.190 nan 0.000 0.466 266 I N 2.391 122.991 120.570 0.050 0.000 3.002 266 I HA 0.808 4.978 4.170 -0.000 0.000 0.310 266 I C -0.514 175.618 176.117 0.025 0.000 1.087 266 I CA -1.231 60.097 61.300 0.046 0.000 1.017 266 I CB 2.271 40.303 38.000 0.053 0.000 1.226 266 I HN 0.523 nan 8.210 nan 0.000 0.443 267 R N 2.622 123.135 120.500 0.021 0.000 2.561 267 R HA 0.561 4.901 4.340 -0.000 0.000 0.297 267 R C -1.466 174.842 176.300 0.012 0.000 0.969 267 R CA -0.786 55.327 56.100 0.021 0.000 0.879 267 R CB 1.542 31.859 30.300 0.029 0.000 1.178 267 R HN 0.722 nan 8.270 nan 0.000 0.445 268 K N 4.534 124.940 120.400 0.011 0.000 2.656 268 K HA 0.256 4.576 4.320 -0.000 0.000 0.241 268 K C -0.738 175.869 176.600 0.012 0.000 0.967 268 K CA -0.328 55.961 56.287 0.004 0.000 0.946 268 K CB 0.504 32.998 32.500 -0.010 0.000 1.164 268 K HN 0.770 nan 8.250 nan 0.000 0.459 269 D N 2.324 122.731 120.400 0.012 0.000 3.996 269 D HA -0.261 4.379 4.640 -0.000 0.000 0.140 269 D C -0.111 176.197 176.300 0.014 0.000 0.829 269 D CA 1.870 55.877 54.000 0.013 0.000 1.111 269 D CB -0.545 40.262 40.800 0.012 0.000 0.516 269 D HN 0.712 nan 8.370 nan 0.000 0.517 270 D N 0.438 120.847 120.400 0.015 0.000 2.328 270 D HA 0.251 4.891 4.640 -0.000 0.000 0.221 270 D C 0.196 176.508 176.300 0.020 0.000 1.072 270 D CA 0.089 54.098 54.000 0.015 0.000 0.850 270 D CB 0.597 41.404 40.800 0.013 0.000 0.922 270 D HN 0.124 nan 8.370 nan 0.000 0.516 271 V N 0.265 120.194 119.914 0.025 0.000 2.483 271 V HA 0.523 4.643 4.120 -0.000 0.000 0.295 271 V C -0.482 175.633 176.094 0.035 0.000 1.035 271 V CA -0.038 62.282 62.300 0.034 0.000 0.896 271 V CB 1.852 33.701 31.823 0.043 0.000 0.986 271 V HN -0.031 nan 8.190 nan 0.000 0.447 272 T N 5.063 119.639 114.554 0.037 0.000 2.861 272 T HA 0.897 5.247 4.350 -0.000 0.000 0.287 272 T C -0.080 174.638 174.700 0.031 0.000 1.003 272 T CA 0.102 62.218 62.100 0.027 0.000 0.977 272 T CB 1.464 70.342 68.868 0.016 0.000 0.996 272 T HN 1.333 nan 8.240 nan 0.000 0.448 273 G N 1.033 109.839 108.800 0.010 0.000 2.342 273 G HA2 0.484 4.444 3.960 -0.000 0.000 0.297 273 G HA3 0.484 4.444 3.960 -0.000 0.000 0.297 273 G C -2.179 172.724 174.900 0.005 0.000 1.313 273 G CA -0.828 44.283 45.100 0.019 0.000 0.830 273 G HN 0.524 nan 8.290 nan 0.000 0.506 274 Y N -0.612 119.856 120.300 0.280 0.000 2.299 274 Y HA 0.712 5.262 4.550 -0.000 0.000 0.326 274 Y C -0.120 176.107 175.900 0.544 0.000 1.164 274 Y CA -0.052 58.280 58.100 0.386 0.000 1.234 274 Y CB 1.591 40.255 38.460 0.340 0.000 1.219 274 Y HN 0.511 nan 8.280 nan 0.000 0.497 275 F N 3.621 123.840 119.950 0.448 0.000 2.628 275 F HA 0.495 5.022 4.527 -0.000 0.000 0.309 275 F C -2.938 172.707 175.800 -0.258 0.000 1.108 275 F CA -2.873 55.225 58.000 0.163 0.000 0.971 275 F CB 1.999 41.075 39.000 0.127 0.000 1.279 275 F HN 0.222 nan 8.300 nan 0.000 0.441 276 P HA 0.075 nan 4.420 nan 0.000 0.266 276 P C 0.282 176.977 177.300 -1.009 0.000 1.215 276 P CA 0.389 62.529 63.100 -1.601 0.000 0.763 276 P CB 0.973 31.451 31.700 -2.035 0.000 0.806 277 S N 4.319 119.363 115.700 -1.092 0.000 2.400 277 S HA -0.257 4.213 4.470 -0.000 0.000 0.232 277 S C 1.613 175.713 174.600 -0.832 0.000 1.025 277 S CA 1.516 58.932 58.200 -1.305 0.000 0.993 277 S CB -1.175 60.787 63.200 -2.064 0.000 0.808 277 S HN 0.554 nan 8.310 nan 0.000 0.478 278 M N -0.681 118.446 119.600 -0.787 0.000 2.460 278 M HA 0.124 4.604 4.480 -0.000 0.000 0.263 278 M C 1.257 177.398 176.300 -0.264 0.000 1.071 278 M CA 1.257 56.234 55.300 -0.538 0.000 1.096 278 M CB -0.881 31.373 32.600 -0.577 0.000 1.408 278 M HN 0.295 nan 8.290 nan 0.000 0.463 279 Y N 0.846 120.953 120.300 -0.321 0.000 2.468 279 Y HA 0.457 5.007 4.550 -0.000 0.000 0.268 279 Y C 0.186 176.145 175.900 0.099 0.000 1.177 279 Y CA -0.902 57.131 58.100 -0.112 0.000 1.265 279 Y CB 0.396 38.743 38.460 -0.189 0.000 1.103 279 Y HN 0.168 nan 8.280 nan 0.000 0.522 280 L N 0.759 122.074 121.223 0.153 0.000 2.333 280 L HA 0.485 4.824 4.340 -0.000 0.000 0.269 280 L C -0.592 176.416 176.870 0.231 0.000 1.010 280 L CA -0.810 54.154 54.840 0.207 0.000 0.818 280 L CB 2.274 44.422 42.059 0.149 0.000 1.306 280 L HN -0.001 nan 8.230 nan 0.000 0.430 281 Q N 2.117 122.106 119.800 0.314 0.000 2.331 281 Q HA 0.347 4.687 4.340 -0.000 0.000 0.272 281 Q C -1.282 174.750 176.000 0.054 0.000 1.062 281 Q CA -0.861 55.067 55.803 0.208 0.000 0.806 281 Q CB 2.471 31.261 28.738 0.087 0.000 1.312 281 Q HN 0.436 nan 8.270 nan 0.000 0.431 282 K N 1.436 121.665 120.400 -0.285 0.000 2.485 282 K HA 0.131 4.451 4.320 -0.000 0.000 0.277 282 K C -0.312 176.087 176.600 -0.335 0.000 0.990 282 K CA 0.310 56.130 56.287 -0.778 0.000 0.994 282 K CB 0.666 32.838 32.500 -0.548 0.000 0.906 282 K HN 0.623 nan 8.250 nan 0.000 0.488 283 S N 0.000 115.520 115.700 -0.300 0.000 2.498 283 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 283 S CA 0.000 58.120 58.200 -0.134 0.000 1.107 283 S CB 0.000 63.153 63.200 -0.079 0.000 0.593 283 S HN 0.000 nan 8.310 nan 0.000 0.517