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 1i3o_1_A DATA FIRST_RESID 148 DATA SEQUENCE SLDNSYKMYX XXXPMGLCII INNKNFHGMT SRSGTDVDAA NLRETFRNLK DATA SEQUENCE YEVRNKNDLT REEIVELMRD VSKEDXHSKR SSFVCVLLSH GEEGIIFGTN DATA SEQUENCE XXXXXXGPVD LKKITNFFRG DRCRSLTGKP KLFIIQAARG TELDCGIET 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 148 S HA 0.000 nan 4.470 nan 0.000 0.327 148 S C 0.000 174.597 174.600 -0.005 0.000 1.055 148 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 148 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 149 L N 1.659 122.878 121.223 -0.008 0.000 3.355 149 L HA 0.273 4.613 4.340 -0.000 0.000 0.251 149 L C -1.897 174.965 176.870 -0.014 0.000 0.980 149 L CA -0.517 54.318 54.840 -0.008 0.000 1.051 149 L CB 1.640 43.696 42.059 -0.006 0.000 1.710 149 L HN 0.957 nan 8.230 nan 0.000 0.469 150 D N 2.360 122.751 120.400 -0.014 0.000 2.812 150 D HA -0.185 4.455 4.640 -0.000 0.000 0.237 150 D C 0.290 176.559 176.300 -0.051 0.000 1.162 150 D CA 1.527 55.511 54.000 -0.026 0.000 0.740 150 D CB -0.341 40.446 40.800 -0.021 0.000 1.000 150 D HN 0.805 nan 8.370 nan 0.000 0.416 151 N N -1.142 117.529 118.700 -0.049 0.000 2.197 151 N HA 0.144 4.884 4.740 -0.000 0.000 0.228 151 N C -0.472 174.991 175.510 -0.079 0.000 1.212 151 N CA 0.030 53.041 53.050 -0.065 0.000 0.883 151 N CB 0.986 39.452 38.487 -0.036 0.000 1.107 151 N HN 0.167 nan 8.380 nan 0.000 0.519 152 S N -0.890 114.766 115.700 -0.074 0.000 2.540 152 S HA 0.456 4.926 4.470 -0.000 0.000 0.275 152 S C -0.916 173.665 174.600 -0.031 0.000 1.123 152 S CA -0.883 57.296 58.200 -0.036 0.000 0.907 152 S CB 0.717 63.937 63.200 0.033 0.000 1.081 152 S HN 0.115 nan 8.310 nan 0.000 0.476 153 Y N 2.121 122.453 120.300 0.054 0.000 2.683 153 Y HA 0.178 4.728 4.550 -0.000 0.000 0.340 153 Y C 1.206 177.159 175.900 0.089 0.000 1.245 153 Y CA 0.450 58.593 58.100 0.071 0.000 1.485 153 Y CB 0.610 39.109 38.460 0.066 0.000 1.328 153 Y HN 0.688 nan 8.280 nan 0.000 0.603 154 K N 3.956 124.535 120.400 0.298 0.000 2.312 154 K HA 0.181 4.501 4.320 -0.000 0.000 0.287 154 K C -0.936 175.853 176.600 0.315 0.000 1.062 154 K CA -0.394 56.052 56.287 0.266 0.000 0.934 154 K CB 0.247 32.930 32.500 0.306 0.000 1.027 154 K HN 0.586 nan 8.250 nan 0.000 0.478 155 M N 5.985 125.716 119.600 0.218 0.000 2.808 155 M HA 0.154 4.634 4.480 -0.000 0.000 0.225 155 M C -1.236 175.163 176.300 0.165 0.000 1.103 155 M CA -0.576 54.833 55.300 0.181 0.000 0.982 155 M CB -0.991 31.670 32.600 0.103 0.000 1.314 155 M HN 0.595 nan 8.290 nan 0.000 0.505 162 M N -0.342 119.179 119.600 -0.132 0.000 2.447 162 M HA 0.563 5.043 4.480 -0.000 0.000 0.255 162 M C 0.502 176.607 176.300 -0.325 0.000 1.289 162 M CA 1.589 56.692 55.300 -0.328 0.000 1.128 162 M CB 1.230 33.457 32.600 -0.622 0.000 1.540 162 M HN 0.090 nan 8.290 nan 0.000 0.557 163 G N 0.327 109.062 108.800 -0.109 0.000 2.381 163 G HA2 0.208 4.168 3.960 -0.000 0.000 0.672 163 G HA3 0.208 4.168 3.960 -0.000 0.000 0.672 163 G C -1.955 173.136 174.900 0.318 0.000 1.324 163 G CA -1.023 44.164 45.100 0.145 0.000 0.975 163 G HN 0.166 nan 8.290 nan 0.000 0.593 164 L N -0.420 121.016 121.223 0.356 0.000 2.418 164 L HA 0.688 5.028 4.340 -0.000 0.000 0.265 164 L C 0.867 177.751 176.870 0.024 0.000 1.143 164 L CA -0.521 54.482 54.840 0.272 0.000 0.809 164 L CB 1.494 43.797 42.059 0.406 0.000 1.124 164 L HN 1.083 nan 8.230 nan 0.000 0.456 165 C N 5.172 124.408 119.300 -0.106 0.000 3.164 165 C HA 0.456 4.916 4.460 -0.000 0.000 0.250 165 C C -0.345 174.442 174.990 -0.340 0.000 1.151 165 C CA -0.897 57.861 59.018 -0.434 0.000 1.449 165 C CB -1.154 26.300 27.740 -0.476 0.000 1.825 165 C HN 0.479 nan 8.230 nan 0.000 0.478 166 I N 5.301 125.661 120.570 -0.350 0.000 2.452 166 I HA 0.255 4.425 4.170 -0.000 0.000 0.287 166 I C 0.354 176.328 176.117 -0.238 0.000 1.079 166 I CA 0.263 61.452 61.300 -0.185 0.000 1.387 166 I CB 0.589 38.559 38.000 -0.049 0.000 1.404 166 I HN 0.524 nan 8.210 nan 0.000 0.522 167 I N 7.672 128.144 120.570 -0.164 0.000 2.359 167 I HA 0.336 4.506 4.170 -0.000 0.000 0.284 167 I C 0.068 176.139 176.117 -0.077 0.000 1.018 167 I CA -0.403 60.806 61.300 -0.151 0.000 1.173 167 I CB 1.192 39.105 38.000 -0.145 0.000 1.326 167 I HN 0.343 nan 8.210 nan 0.000 0.462 168 I N 6.236 126.773 120.570 -0.054 0.000 2.291 168 I HA 0.173 4.343 4.170 -0.000 0.000 0.290 168 I C 0.302 176.410 176.117 -0.015 0.000 1.050 168 I CA -0.071 61.219 61.300 -0.016 0.000 1.245 168 I CB 0.477 38.488 38.000 0.019 0.000 1.405 168 I HN 0.591 nan 8.210 nan 0.000 0.478 169 N N 6.257 124.943 118.700 -0.023 0.000 2.609 169 N HA 0.197 4.937 4.740 -0.000 0.000 0.234 169 N C -0.792 174.694 175.510 -0.039 0.000 1.001 169 N CA -0.563 52.473 53.050 -0.024 0.000 0.926 169 N CB 0.496 38.966 38.487 -0.029 0.000 1.130 169 N HN 0.494 nan 8.380 nan 0.000 0.510 170 N N 2.890 121.570 118.700 -0.033 0.000 2.462 170 N HA 0.058 4.798 4.740 -0.000 0.000 0.242 170 N C 0.478 175.908 175.510 -0.134 0.000 1.010 170 N CA -0.064 52.909 53.050 -0.127 0.000 0.939 170 N CB 1.789 40.229 38.487 -0.078 0.000 1.127 170 N HN 0.627 nan 8.380 nan 0.000 0.509 171 K N 2.049 122.336 120.400 -0.188 0.000 2.262 171 K HA 0.153 4.473 4.320 -0.000 0.000 0.200 171 K C -0.472 176.092 176.600 -0.060 0.000 1.058 171 K CA 0.453 56.703 56.287 -0.061 0.000 0.974 171 K CB 0.357 32.837 32.500 -0.034 0.000 0.910 171 K HN 0.381 nan 8.250 nan 0.000 0.484 172 N N -0.212 118.334 118.700 -0.256 0.000 2.361 172 N HA 0.333 5.073 4.740 -0.000 0.000 0.302 172 N C -1.486 173.803 175.510 -0.368 0.000 1.074 172 N CA -0.625 52.351 53.050 -0.124 0.000 0.850 172 N CB 1.345 39.801 38.487 -0.051 0.000 1.228 172 N HN -0.099 nan 8.380 nan 0.000 0.491 173 F N -0.057 119.969 119.950 0.127 0.000 2.546 173 F HA 0.377 4.904 4.527 -0.000 0.000 0.320 173 F C 1.303 177.235 175.800 0.220 0.000 1.076 173 F CA -0.816 57.303 58.000 0.199 0.000 0.928 173 F CB 1.199 40.294 39.000 0.158 0.000 1.189 173 F HN 0.489 nan 8.300 nan 0.000 0.465 174 H N 1.465 120.656 119.070 0.203 0.000 2.319 174 H HA -0.067 4.489 4.556 -0.000 0.000 0.299 174 H C 2.154 177.555 175.328 0.122 0.000 1.092 174 H CA 1.787 57.912 56.048 0.128 0.000 1.302 174 H CB -0.563 29.267 29.762 0.114 0.000 1.373 174 H HN 0.802 nan 8.280 nan 0.000 0.497 175 G N 0.053 108.856 108.800 0.005 0.000 2.744 175 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.211 175 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.211 175 G C 0.435 175.243 174.900 -0.153 0.000 1.143 175 G CA -0.107 44.961 45.100 -0.053 0.000 0.788 175 G HN 0.091 nan 8.290 nan 0.000 0.534 176 M N 2.224 121.677 119.600 -0.245 0.000 2.217 176 M HA 0.219 4.698 4.480 -0.000 0.000 0.354 176 M C 0.877 177.029 176.300 -0.246 0.000 1.225 176 M CA -0.225 54.766 55.300 -0.516 0.000 1.137 176 M CB 0.628 32.636 32.600 -0.988 0.000 1.576 176 M HN 0.136 nan 8.290 nan 0.000 0.461 177 T N -0.028 114.390 114.554 -0.227 0.000 2.816 177 T HA 0.421 4.771 4.350 -0.000 0.000 0.282 177 T C 0.637 175.450 174.700 0.188 0.000 0.993 177 T CA -0.866 61.234 62.100 -0.001 0.000 0.994 177 T CB 0.691 69.551 68.868 -0.014 0.000 1.025 177 T HN 0.706 nan 8.240 nan 0.000 0.529 178 S N 0.428 116.252 115.700 0.206 0.000 2.589 178 S HA 0.261 4.731 4.470 -0.000 0.000 0.265 178 S C 0.123 174.841 174.600 0.197 0.000 1.342 178 S CA -0.864 57.495 58.200 0.264 0.000 1.005 178 S CB 0.117 63.409 63.200 0.154 0.000 0.909 178 S HN 0.764 nan 8.310 nan 0.000 0.555 179 R N 1.461 122.065 120.500 0.174 0.000 3.194 179 R HA 0.238 4.578 4.340 -0.000 0.000 0.306 179 R C -0.001 176.326 176.300 0.046 0.000 1.347 179 R CA -0.193 55.945 56.100 0.065 0.000 1.540 179 R CB 0.446 30.741 30.300 -0.009 0.000 1.352 179 R HN 0.853 nan 8.270 nan 0.000 0.621 180 S N -0.674 115.054 115.700 0.047 0.000 2.558 180 S HA 0.165 4.635 4.470 -0.000 0.000 0.287 180 S C 1.404 176.015 174.600 0.017 0.000 1.321 180 S CA 0.472 58.690 58.200 0.029 0.000 1.048 180 S CB 1.091 64.308 63.200 0.027 0.000 0.844 180 S HN 0.743 nan 8.310 nan 0.000 0.512 181 G N 1.022 109.829 108.800 0.012 0.000 2.199 181 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.254 181 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.254 181 G C 0.878 175.780 174.900 0.004 0.000 0.982 181 G CA 0.779 45.883 45.100 0.007 0.000 0.632 181 G HN 1.140 nan 8.290 nan 0.000 0.529 182 T N 0.117 114.673 114.554 0.003 0.000 2.833 182 T HA -0.031 4.319 4.350 -0.000 0.000 0.269 182 T C 1.992 176.690 174.700 -0.004 0.000 1.054 182 T CA 2.151 64.251 62.100 -0.002 0.000 1.135 182 T CB -0.321 68.547 68.868 -0.001 0.000 0.869 182 T HN 0.354 nan 8.240 nan 0.000 0.466 183 D N 0.614 121.013 120.400 -0.003 0.000 2.144 183 D HA -0.052 4.588 4.640 -0.000 0.000 0.199 183 D C 2.199 178.498 176.300 -0.002 0.000 0.984 183 D CA 0.711 54.709 54.000 -0.004 0.000 0.834 183 D CB -0.484 40.314 40.800 -0.004 0.000 0.955 183 D HN 0.306 nan 8.370 nan 0.000 0.465 184 V N 1.408 121.323 119.914 0.001 0.000 2.392 184 V HA -0.240 3.880 4.120 -0.000 0.000 0.249 184 V C 1.896 177.993 176.094 0.004 0.000 1.059 184 V CA 1.716 64.018 62.300 0.003 0.000 1.051 184 V CB -0.368 31.457 31.823 0.003 0.000 0.658 184 V HN 0.083 nan 8.190 nan 0.000 0.455 185 D N 0.433 120.834 120.400 0.002 0.000 2.077 185 D HA -0.107 4.533 4.640 -0.000 0.000 0.196 185 D C 2.292 178.593 176.300 0.001 0.000 0.986 185 D CA 1.757 55.759 54.000 0.003 0.000 0.829 185 D CB -0.563 40.235 40.800 -0.002 0.000 0.983 185 D HN 0.386 nan 8.370 nan 0.000 0.453 186 A N 1.059 123.874 122.820 -0.008 0.000 1.958 186 A HA -0.185 4.135 4.320 -0.000 0.000 0.221 186 A C 2.257 179.839 177.584 -0.004 0.000 1.178 186 A CA 2.774 54.802 52.037 -0.015 0.000 0.642 186 A CB -0.828 18.161 19.000 -0.018 0.000 0.816 186 A HN 0.270 nan 8.150 nan 0.000 0.453 187 A N -0.223 122.598 122.820 0.002 0.000 1.832 187 A HA -0.220 4.100 4.320 -0.000 0.000 0.214 187 A C 2.018 179.614 177.584 0.020 0.000 1.200 187 A CA 1.758 53.801 52.037 0.009 0.000 0.610 187 A CB -1.016 17.988 19.000 0.007 0.000 0.842 187 A HN 0.715 nan 8.150 nan 0.000 0.444 188 N N -0.490 118.222 118.700 0.020 0.000 2.060 188 N HA -0.195 4.545 4.740 -0.000 0.000 0.195 188 N C 1.790 177.333 175.510 0.056 0.000 1.028 188 N CA 1.528 54.594 53.050 0.028 0.000 0.861 188 N CB -0.235 38.264 38.487 0.021 0.000 1.029 188 N HN 0.476 nan 8.380 nan 0.000 0.428 189 L N 0.694 121.957 121.223 0.068 0.000 2.017 189 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 189 L C 2.764 179.738 176.870 0.174 0.000 1.073 189 L CA 1.107 56.032 54.840 0.142 0.000 0.745 189 L CB -0.480 41.606 42.059 0.046 0.000 0.894 189 L HN 0.247 nan 8.230 nan 0.000 0.432 190 R N 0.252 120.798 120.500 0.077 0.000 2.094 190 R HA -0.272 4.067 4.340 -0.000 0.000 0.239 190 R C 2.288 178.645 176.300 0.096 0.000 1.137 190 R CA 2.298 58.440 56.100 0.071 0.000 0.943 190 R CB -0.305 30.014 30.300 0.031 0.000 0.850 190 R HN 0.407 nan 8.270 nan 0.000 0.433 191 E N -0.692 119.548 120.200 0.065 0.000 2.038 191 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 191 E C 1.631 178.258 176.600 0.046 0.000 1.000 191 E CA 2.120 58.548 56.400 0.047 0.000 0.803 191 E CB -0.109 29.606 29.700 0.026 0.000 0.750 191 E HN 0.358 nan 8.360 nan 0.000 0.448 192 T N 0.337 114.916 114.554 0.042 0.000 2.597 192 T HA -0.201 4.149 4.350 -0.000 0.000 0.267 192 T C 1.473 176.103 174.700 -0.116 0.000 1.053 192 T CA 1.912 63.983 62.100 -0.049 0.000 1.165 192 T CB -0.516 68.309 68.868 -0.072 0.000 0.863 192 T HN 0.197 nan 8.240 nan 0.000 0.427 193 F N 1.032 120.970 119.950 -0.019 0.000 2.502 193 F HA 0.147 4.674 4.527 -0.000 0.000 0.298 193 F C 2.498 178.360 175.800 0.103 0.000 1.111 193 F CA 0.424 58.431 58.000 0.012 0.000 1.445 193 F CB -0.266 38.657 39.000 -0.129 0.000 1.081 193 F HN -0.014 nan 8.300 nan 0.000 0.558 194 R N 0.299 120.913 120.500 0.190 0.000 2.062 194 R HA -0.100 4.240 4.340 -0.000 0.000 0.229 194 R C 1.756 178.109 176.300 0.088 0.000 1.128 194 R CA 1.591 57.773 56.100 0.136 0.000 0.960 194 R CB -0.652 29.700 30.300 0.087 0.000 0.855 194 R HN 0.342 nan 8.270 nan 0.000 0.432 195 N N 0.544 119.272 118.700 0.046 0.000 2.430 195 N HA -0.140 4.600 4.740 -0.000 0.000 0.186 195 N C 1.071 176.586 175.510 0.008 0.000 1.032 195 N CA 0.585 53.642 53.050 0.012 0.000 0.893 195 N CB 0.003 38.481 38.487 -0.015 0.000 0.957 195 N HN 0.176 nan 8.380 nan 0.000 0.442 196 L N 0.491 121.737 121.223 0.038 0.000 2.611 196 L HA 0.154 4.493 4.340 -0.000 0.000 0.229 196 L C 0.187 177.082 176.870 0.043 0.000 1.137 196 L CA 0.025 54.898 54.840 0.055 0.000 0.901 196 L CB 0.166 42.285 42.059 0.099 0.000 1.098 196 L HN 0.025 nan 8.230 nan 0.000 0.456 197 K N -1.614 118.814 120.400 0.046 0.000 3.291 197 K HA -0.203 4.117 4.320 -0.000 0.000 0.290 197 K C -0.640 175.925 176.600 -0.057 0.000 1.235 197 K CA 0.820 57.097 56.287 -0.016 0.000 0.848 197 K CB -2.498 29.959 32.500 -0.071 0.000 1.295 197 K HN 0.228 nan 8.250 nan 0.000 0.497 198 Y N 1.117 121.456 120.300 0.065 0.000 2.307 198 Y HA 0.203 4.753 4.550 -0.000 0.000 0.324 198 Y C 1.281 177.214 175.900 0.054 0.000 1.238 198 Y CA -0.349 57.795 58.100 0.074 0.000 1.280 198 Y CB 0.834 39.373 38.460 0.131 0.000 1.248 198 Y HN 0.039 nan 8.280 nan 0.000 0.508 199 E N 2.452 122.779 120.200 0.212 0.000 1.936 199 E HA 0.286 4.636 4.350 -0.000 0.000 0.267 199 E C -1.352 175.319 176.600 0.119 0.000 1.076 199 E CA -0.336 56.143 56.400 0.131 0.000 0.870 199 E CB 0.251 30.014 29.700 0.104 0.000 1.093 199 E HN 0.399 nan 8.360 nan 0.000 0.411 200 V N 4.987 124.958 119.914 0.096 0.000 2.686 200 V HA 0.252 4.372 4.120 -0.000 0.000 0.295 200 V C 0.411 176.517 176.094 0.019 0.000 1.055 200 V CA 0.008 62.330 62.300 0.038 0.000 1.050 200 V CB 1.055 32.903 31.823 0.040 0.000 0.984 200 V HN 0.637 nan 8.190 nan 0.000 0.482 201 R N 3.277 123.771 120.500 -0.010 0.000 2.539 201 R HA 0.380 4.720 4.340 -0.000 0.000 0.295 201 R C -1.139 175.148 176.300 -0.021 0.000 1.138 201 R CA -0.662 55.437 56.100 -0.001 0.000 0.936 201 R CB 1.232 31.544 30.300 0.020 0.000 1.182 201 R HN 0.708 nan 8.270 nan 0.000 0.459 202 N N 2.068 120.757 118.700 -0.017 0.000 2.524 202 N HA 0.301 5.041 4.740 -0.000 0.000 0.283 202 N C -0.718 174.783 175.510 -0.015 0.000 1.142 202 N CA -0.298 52.738 53.050 -0.024 0.000 0.984 202 N CB 0.855 39.330 38.487 -0.020 0.000 1.155 202 N HN 0.139 nan 8.380 nan 0.000 0.467 203 K N 1.378 121.767 120.400 -0.018 0.000 2.464 203 K HA 0.486 4.806 4.320 -0.000 0.000 0.253 203 K C -1.214 175.374 176.600 -0.019 0.000 0.933 203 K CA -0.771 55.510 56.287 -0.011 0.000 0.801 203 K CB 1.886 34.386 32.500 -0.001 0.000 1.271 203 K HN 0.584 nan 8.250 nan 0.000 0.430 204 N N 0.924 119.611 118.700 -0.022 0.000 2.229 204 N HA 0.248 4.988 4.740 -0.000 0.000 0.298 204 N C -1.479 174.001 175.510 -0.050 0.000 1.114 204 N CA -0.609 52.418 53.050 -0.037 0.000 0.776 204 N CB 1.208 39.672 38.487 -0.037 0.000 1.501 204 N HN 0.451 nan 8.380 nan 0.000 0.474 205 D N 0.701 121.048 120.400 -0.089 0.000 2.704 205 D HA -0.176 4.464 4.640 -0.000 0.000 0.232 205 D C -0.670 175.594 176.300 -0.061 0.000 1.183 205 D CA 0.787 54.710 54.000 -0.127 0.000 0.647 205 D CB -0.774 39.951 40.800 -0.125 0.000 1.013 205 D HN 0.228 nan 8.370 nan 0.000 0.415 206 L N 0.272 121.474 121.223 -0.035 0.000 2.439 206 L HA 0.335 4.675 4.340 -0.000 0.000 0.261 206 L C 1.688 178.565 176.870 0.013 0.000 1.153 206 L CA -0.124 54.717 54.840 0.001 0.000 0.808 206 L CB 0.701 42.769 42.059 0.015 0.000 1.126 206 L HN 0.124 nan 8.230 nan 0.000 0.460 207 T N -2.124 112.445 114.554 0.025 0.000 2.881 207 T HA 0.362 4.712 4.350 -0.000 0.000 0.278 207 T C 1.241 175.958 174.700 0.028 0.000 0.982 207 T CA -0.719 61.392 62.100 0.018 0.000 0.989 207 T CB 0.828 69.703 68.868 0.012 0.000 1.058 207 T HN 0.645 nan 8.240 nan 0.000 0.529 208 R N 0.862 121.374 120.500 0.020 0.000 2.103 208 R HA -0.179 4.161 4.340 -0.000 0.000 0.242 208 R C 1.562 177.883 176.300 0.035 0.000 1.142 208 R CA 1.720 57.836 56.100 0.025 0.000 0.960 208 R CB -0.824 29.472 30.300 -0.006 0.000 0.858 208 R HN 0.650 nan 8.270 nan 0.000 0.439 209 E N 1.458 121.672 120.200 0.024 0.000 2.031 209 E HA -0.158 4.191 4.350 -0.000 0.000 0.193 209 E C 2.001 178.619 176.600 0.030 0.000 0.994 209 E CA 1.768 58.185 56.400 0.028 0.000 0.800 209 E CB -0.195 29.517 29.700 0.020 0.000 0.752 209 E HN 0.519 nan 8.360 nan 0.000 0.447 210 E N 0.270 120.485 120.200 0.026 0.000 2.097 210 E HA -0.204 4.145 4.350 -0.000 0.000 0.196 210 E C 2.142 178.760 176.600 0.029 0.000 1.000 210 E CA 1.127 57.540 56.400 0.022 0.000 0.804 210 E CB -0.238 29.476 29.700 0.022 0.000 0.740 210 E HN 0.274 nan 8.360 nan 0.000 0.454 211 I N 0.532 121.131 120.570 0.049 0.000 2.142 211 I HA -0.266 3.903 4.170 -0.000 0.000 0.240 211 I C 2.401 178.572 176.117 0.089 0.000 1.078 211 I CA 0.857 62.202 61.300 0.075 0.000 1.343 211 I CB -0.365 37.691 38.000 0.093 0.000 1.046 211 I HN 0.000 nan 8.210 nan 0.000 0.405 212 V N 0.975 120.951 119.914 0.105 0.000 2.282 212 V HA -0.349 3.771 4.120 -0.000 0.000 0.249 212 V C 2.520 178.604 176.094 -0.017 0.000 1.057 212 V CA 2.403 64.799 62.300 0.160 0.000 1.032 212 V CB -0.791 31.140 31.823 0.179 0.000 0.645 212 V HN 0.537 nan 8.190 nan 0.000 0.447 213 E N -0.076 120.108 120.200 -0.028 0.000 2.051 213 E HA -0.267 4.083 4.350 -0.000 0.000 0.192 213 E C 2.219 178.744 176.600 -0.125 0.000 0.991 213 E CA 1.658 58.004 56.400 -0.091 0.000 0.799 213 E CB -0.200 29.477 29.700 -0.039 0.000 0.748 213 E HN 0.421 nan 8.360 nan 0.000 0.449 214 L N 0.858 122.050 121.223 -0.051 0.000 1.989 214 L HA -0.234 4.106 4.340 -0.000 0.000 0.211 214 L C 2.298 179.145 176.870 -0.038 0.000 1.071 214 L CA 1.973 56.801 54.840 -0.021 0.000 0.749 214 L CB -0.646 41.433 42.059 0.033 0.000 0.890 214 L HN 0.254 nan 8.230 nan 0.000 0.431 215 M N -0.568 119.019 119.600 -0.021 0.000 2.065 215 M HA -0.232 4.247 4.480 -0.000 0.000 0.259 215 M C 2.450 178.489 176.300 -0.435 0.000 1.069 215 M CA 1.817 57.125 55.300 0.013 0.000 1.110 215 M CB -1.466 31.285 32.600 0.252 0.000 1.328 215 M HN 0.383 nan 8.290 nan 0.000 0.405 216 R N 0.464 120.399 120.500 -0.941 0.000 2.096 216 R HA -0.209 4.131 4.340 -0.000 0.000 0.240 216 R C 1.604 177.606 176.300 -0.497 0.000 1.139 216 R CA 2.132 57.558 56.100 -1.123 0.000 0.952 216 R CB -0.232 29.505 30.300 -0.938 0.000 0.854 216 R HN 0.340 nan 8.270 nan 0.000 0.436 217 D N -0.136 120.082 120.400 -0.304 0.000 2.084 217 D HA -0.128 4.512 4.640 -0.000 0.000 0.194 217 D C 2.003 178.225 176.300 -0.130 0.000 0.990 217 D CA 1.447 55.345 54.000 -0.170 0.000 0.826 217 D CB -0.372 40.366 40.800 -0.102 0.000 0.971 217 D HN 0.105 nan 8.370 nan 0.000 0.453 218 V N 1.572 121.442 119.914 -0.073 0.000 2.469 218 V HA -0.229 3.891 4.120 -0.000 0.000 0.251 218 V C 2.477 178.572 176.094 0.003 0.000 1.064 218 V CA 1.919 64.243 62.300 0.040 0.000 1.066 218 V CB -0.865 31.084 31.823 0.210 0.000 0.667 218 V HN 0.251 nan 8.190 nan 0.000 0.461 219 S N -0.232 115.300 115.700 -0.279 0.000 2.481 219 S HA -0.105 4.365 4.470 -0.000 0.000 0.231 219 S C 1.641 176.113 174.600 -0.213 0.000 0.996 219 S CA 0.890 58.778 58.200 -0.520 0.000 0.942 219 S CB -0.314 62.377 63.200 -0.847 0.000 0.768 219 S HN 0.680 nan 8.310 nan 0.000 0.520 220 K N 0.694 121.001 120.400 -0.155 0.000 2.358 220 K HA 0.269 4.589 4.320 -0.000 0.000 0.197 220 K C 0.423 176.966 176.600 -0.096 0.000 1.025 220 K CA -0.081 56.142 56.287 -0.107 0.000 1.104 220 K CB 0.363 32.796 32.500 -0.110 0.000 0.855 220 K HN 0.530 nan 8.250 nan 0.000 0.531 221 E N 1.236 121.360 120.200 -0.128 0.000 2.421 221 E HA -0.024 4.326 4.350 -0.000 0.000 0.253 221 E C -0.423 176.011 176.600 -0.276 0.000 1.277 221 E CA 0.017 56.282 56.400 -0.225 0.000 0.968 221 E CB 0.532 30.030 29.700 -0.337 0.000 1.040 221 E HN 0.020 nan 8.360 nan 0.000 0.512 225 S N 1.183 116.939 115.700 0.094 0.000 2.372 225 S HA -0.162 4.307 4.470 -0.000 0.000 0.227 225 S C 1.783 176.489 174.600 0.176 0.000 1.044 225 S CA 1.483 59.753 58.200 0.117 0.000 1.050 225 S CB -0.009 63.248 63.200 0.095 0.000 0.901 225 S HN 0.411 nan 8.310 nan 0.000 0.447 226 K N 0.392 120.879 120.400 0.146 0.000 2.417 226 K HA 0.167 4.487 4.320 -0.000 0.000 0.196 226 K C 0.097 176.801 176.600 0.175 0.000 1.023 226 K CA 0.085 56.495 56.287 0.204 0.000 1.122 226 K CB 0.306 32.878 32.500 0.121 0.000 0.850 226 K HN 0.183 nan 8.250 nan 0.000 0.521 227 R N 0.046 120.588 120.500 0.069 0.000 2.407 227 R HA 0.209 4.548 4.340 -0.000 0.000 0.303 227 R C 0.614 176.774 176.300 -0.234 0.000 0.981 227 R CA -0.255 55.850 56.100 0.008 0.000 0.905 227 R CB 1.506 31.877 30.300 0.118 0.000 1.099 227 R HN -0.078 nan 8.270 nan 0.000 0.459 228 S N 0.382 115.966 115.700 -0.193 0.000 2.436 228 S HA -0.056 4.413 4.470 -0.000 0.000 0.228 228 S C 0.648 175.137 174.600 -0.185 0.000 1.014 228 S CA 0.996 59.022 58.200 -0.289 0.000 0.950 228 S CB 0.094 63.271 63.200 -0.038 0.000 0.784 228 S HN 0.801 nan 8.310 nan 0.000 0.504 229 S N -0.516 115.147 115.700 -0.061 0.000 2.757 229 S HA 0.737 5.207 4.470 -0.000 0.000 0.285 229 S C -1.668 173.014 174.600 0.137 0.000 1.196 229 S CA -0.908 57.296 58.200 0.008 0.000 0.856 229 S CB 1.372 64.599 63.200 0.046 0.000 1.212 229 S HN 0.142 nan 8.310 nan 0.000 0.516 230 F N 0.377 120.251 119.950 -0.127 0.000 2.596 230 F HA 0.752 5.279 4.527 -0.001 0.000 0.311 230 F C -1.934 173.629 175.800 -0.395 0.000 1.116 230 F CA -0.553 57.302 58.000 -0.240 0.000 0.957 230 F CB 1.835 40.590 39.000 -0.409 0.000 1.250 230 F HN 0.619 nan 8.300 nan 0.000 0.444 231 V N 4.858 123.952 119.914 -1.366 0.000 2.709 231 V HA 0.528 4.648 4.120 -0.000 0.000 0.308 231 V C -1.173 173.993 176.094 -1.545 0.000 1.062 231 V CA -0.907 60.602 62.300 -1.320 0.000 0.901 231 V CB 1.713 32.908 31.823 -1.046 0.000 1.003 231 V HN 1.010 nan 8.190 nan 0.000 0.425 232 C N 5.465 123.995 119.300 -1.283 0.000 2.431 232 C HA 0.827 5.287 4.460 -0.000 0.000 0.321 232 C C -0.689 174.010 174.990 -0.485 0.000 1.202 232 C CA -0.172 58.350 59.018 -0.826 0.000 1.398 232 C CB 0.784 28.116 27.740 -0.680 0.000 2.047 232 C HN 0.725 nan 8.230 nan 0.000 0.465 233 V N 7.617 127.315 119.914 -0.361 0.000 2.409 233 V HA 0.465 4.584 4.120 -0.000 0.000 0.291 233 V C -0.256 175.773 176.094 -0.109 0.000 1.020 233 V CA -0.297 61.859 62.300 -0.239 0.000 0.848 233 V CB 1.464 33.105 31.823 -0.303 0.000 0.990 233 V HN 0.771 nan 8.190 nan 0.000 0.430 234 L N 6.415 127.617 121.223 -0.035 0.000 2.296 234 L HA 0.617 4.957 4.340 -0.000 0.000 0.286 234 L C -0.753 176.126 176.870 0.015 0.000 1.023 234 L CA -0.401 54.448 54.840 0.015 0.000 0.812 234 L CB 1.442 43.540 42.059 0.064 0.000 1.223 234 L HN 0.447 nan 8.230 nan 0.000 0.421 235 L N 3.496 124.730 121.223 0.020 0.000 2.377 235 L HA 0.676 5.016 4.340 -0.000 0.000 0.270 235 L C -0.190 176.710 176.870 0.050 0.000 0.991 235 L CA -0.026 54.825 54.840 0.017 0.000 0.851 235 L CB 1.547 43.604 42.059 -0.004 0.000 1.218 235 L HN 0.680 nan 8.230 nan 0.000 0.420 236 S N 0.366 116.101 115.700 0.058 0.000 2.669 236 S HA 0.445 4.915 4.470 -0.000 0.000 0.266 236 S C -1.168 173.432 174.600 0.000 0.000 1.149 236 S CA -0.736 57.532 58.200 0.113 0.000 0.842 236 S CB 1.134 64.493 63.200 0.264 0.000 1.160 236 S HN 0.585 nan 8.310 nan 0.000 0.487 237 H N 0.105 119.215 119.070 0.067 0.000 2.597 237 H HA 0.643 5.199 4.556 -0.000 0.000 0.370 237 H C 0.720 176.143 175.328 0.158 0.000 1.281 237 H CA 0.858 56.834 56.048 -0.119 0.000 1.422 237 H CB 0.859 30.223 29.762 -0.663 0.000 1.524 237 H HN 0.998 nan 8.280 nan 0.000 0.607 238 G N -0.468 108.501 108.800 0.282 0.000 2.356 238 G HA2 0.425 4.385 3.960 -0.000 0.000 0.294 238 G HA3 0.425 4.385 3.960 -0.000 0.000 0.294 238 G C -1.507 173.508 174.900 0.192 0.000 1.423 238 G CA -0.786 44.503 45.100 0.315 0.000 0.806 238 G HN 0.643 nan 8.290 nan 0.000 0.527 239 E N -0.953 119.338 120.200 0.151 0.000 2.456 239 E HA 0.506 4.856 4.350 -0.000 0.000 0.278 239 E C -1.233 175.400 176.600 0.054 0.000 1.034 239 E CA -1.122 55.331 56.400 0.089 0.000 0.846 239 E CB 1.090 30.845 29.700 0.091 0.000 1.460 239 E HN 0.301 nan 8.360 nan 0.000 0.463 240 E N 0.593 120.812 120.200 0.033 0.000 3.102 240 E HA 0.144 4.494 4.350 -0.000 0.000 0.235 240 E C 0.901 177.505 176.600 0.006 0.000 0.995 240 E CA 1.846 58.256 56.400 0.016 0.000 0.950 240 E CB -0.662 29.043 29.700 0.008 0.000 0.905 240 E HN 0.852 nan 8.360 nan 0.000 0.553 241 G N 2.728 111.529 108.800 0.001 0.000 2.166 241 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.260 241 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.260 241 G C 0.211 175.099 174.900 -0.019 0.000 0.986 241 G CA 0.310 45.402 45.100 -0.015 0.000 0.683 241 G HN 0.488 nan 8.290 nan 0.000 0.527 242 I N -0.068 120.502 120.570 -0.000 0.000 2.730 242 I HA 0.709 4.879 4.170 -0.000 0.000 0.298 242 I C -0.142 175.998 176.117 0.039 0.000 1.089 242 I CA -1.172 60.117 61.300 -0.019 0.000 1.041 242 I CB 2.286 40.252 38.000 -0.056 0.000 1.235 242 I HN 0.098 nan 8.210 nan 0.000 0.423 243 I N 3.563 124.144 120.570 0.020 0.000 2.730 243 I HA 0.483 4.652 4.170 -0.000 0.000 0.298 243 I C -1.600 174.582 176.117 0.109 0.000 1.089 243 I CA -0.561 60.817 61.300 0.130 0.000 1.041 243 I CB 2.409 40.474 38.000 0.108 0.000 1.235 243 I HN 0.337 nan 8.210 nan 0.000 0.423 244 F N 3.627 123.660 119.950 0.138 0.000 2.422 244 F HA 0.629 5.156 4.527 -0.000 0.000 0.333 244 F C 0.902 176.858 175.800 0.260 0.000 1.095 244 F CA -0.171 57.949 58.000 0.201 0.000 1.038 244 F CB 1.903 41.053 39.000 0.250 0.000 1.156 244 F HN 0.399 nan 8.300 nan 0.000 0.483 245 G N 0.036 109.045 108.800 0.349 0.000 2.437 245 G HA2 0.374 4.334 3.960 -0.000 0.000 0.319 245 G HA3 0.374 4.334 3.960 -0.000 0.000 0.319 245 G C 0.757 175.845 174.900 0.315 0.000 1.158 245 G CA -0.170 45.065 45.100 0.226 0.000 0.899 245 G HN 0.742 nan 8.290 nan 0.000 0.502 246 T N -1.769 112.841 114.554 0.093 0.000 2.848 246 T HA -0.158 4.192 4.350 -0.000 0.000 0.269 246 T C 0.865 175.615 174.700 0.084 0.000 1.081 246 T CA 1.481 63.598 62.100 0.028 0.000 1.125 246 T CB -0.786 68.062 68.868 -0.032 0.000 0.848 246 T HN 0.760 nan 8.240 nan 0.000 0.503 255 P HA 0.589 nan 4.420 nan 0.000 0.276 255 P C -0.725 176.366 177.300 -0.348 0.000 1.244 255 P CA -0.367 62.212 63.100 -0.869 0.000 0.801 255 P CB 2.001 33.140 31.700 -0.935 0.000 1.006 256 V N 0.397 120.162 119.914 -0.248 0.000 3.012 256 V HA 0.248 4.367 4.120 -0.000 0.000 0.307 256 V C -0.570 175.469 176.094 -0.092 0.000 1.166 256 V CA -0.748 61.483 62.300 -0.115 0.000 0.974 256 V CB 2.082 33.880 31.823 -0.041 0.000 1.040 256 V HN 0.400 nan 8.190 nan 0.000 0.428 257 D N 1.867 122.224 120.400 -0.071 0.000 2.348 257 D HA 0.321 4.961 4.640 -0.000 0.000 0.253 257 D C 1.093 177.361 176.300 -0.053 0.000 1.161 257 D CA -0.019 53.942 54.000 -0.065 0.000 0.876 257 D CB 1.768 42.527 40.800 -0.069 0.000 1.160 257 D HN 0.473 nan 8.370 nan 0.000 0.459 258 L N 2.517 123.709 121.223 -0.052 0.000 2.043 258 L HA -0.279 4.061 4.340 -0.000 0.000 0.212 258 L C 2.159 178.969 176.870 -0.101 0.000 1.075 258 L CA 1.393 56.197 54.840 -0.061 0.000 0.752 258 L CB -0.050 41.968 42.059 -0.068 0.000 0.891 258 L HN 0.298 nan 8.230 nan 0.000 0.432 259 K N 0.649 120.987 120.400 -0.104 0.000 2.074 259 K HA -0.278 4.042 4.320 -0.000 0.000 0.209 259 K C 2.041 178.555 176.600 -0.143 0.000 1.048 259 K CA 1.847 58.059 56.287 -0.124 0.000 0.926 259 K CB -0.209 32.230 32.500 -0.102 0.000 0.713 259 K HN 0.168 nan 8.250 nan 0.000 0.444 260 K N 0.117 120.442 120.400 -0.126 0.000 2.057 260 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 260 K C 1.994 178.495 176.600 -0.164 0.000 1.049 260 K CA 1.667 57.847 56.287 -0.177 0.000 0.931 260 K CB -0.169 32.269 32.500 -0.103 0.000 0.714 260 K HN 0.173 nan 8.250 nan 0.000 0.440 261 I N 0.513 121.090 120.570 0.012 0.000 2.202 261 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 261 I C 2.347 178.606 176.117 0.236 0.000 1.091 261 I CA 1.393 62.825 61.300 0.221 0.000 1.368 261 I CB -0.476 37.638 38.000 0.190 0.000 1.058 261 I HN 0.279 nan 8.210 nan 0.000 0.410 262 T N 0.817 115.345 114.554 -0.043 0.000 2.684 262 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 262 T C 1.702 176.426 174.700 0.040 0.000 1.036 262 T CA 1.518 63.514 62.100 -0.173 0.000 1.148 262 T CB -0.280 68.350 68.868 -0.397 0.000 0.863 262 T HN 0.271 nan 8.240 nan 0.000 0.436 263 N N 0.809 119.444 118.700 -0.108 0.000 2.192 263 N HA -0.064 4.676 4.740 -0.000 0.000 0.188 263 N C 1.478 176.917 175.510 -0.118 0.000 1.013 263 N CA 0.978 53.938 53.050 -0.151 0.000 0.863 263 N CB -0.635 37.680 38.487 -0.287 0.000 0.990 263 N HN 0.486 nan 8.380 nan 0.000 0.430 264 F N -0.574 119.380 119.950 0.006 0.000 2.287 264 F HA -0.137 4.390 4.527 -0.001 0.000 0.301 264 F C 1.016 176.563 175.800 -0.421 0.000 1.069 264 F CA 0.643 58.512 58.000 -0.218 0.000 1.372 264 F CB -0.200 38.603 39.000 -0.328 0.000 1.056 264 F HN -0.008 nan 8.300 nan 0.000 0.523 265 F N -0.578 119.467 119.950 0.158 0.000 2.639 265 F HA 0.238 4.765 4.527 -0.000 0.000 0.302 265 F C 0.967 176.799 175.800 0.054 0.000 1.097 265 F CA -0.658 57.390 58.000 0.079 0.000 1.294 265 F CB -0.435 38.636 39.000 0.119 0.000 1.027 265 F HN -0.407 nan 8.300 nan 0.000 0.550 266 R N 0.265 120.851 120.500 0.142 0.000 2.638 266 R HA 0.060 4.400 4.340 -0.000 0.000 0.268 266 R C 1.845 178.189 176.300 0.074 0.000 1.006 266 R CA 0.616 56.768 56.100 0.086 0.000 1.088 266 R CB 0.204 30.520 30.300 0.026 0.000 0.950 266 R HN 0.371 nan 8.270 nan 0.000 0.419 267 G N 1.819 110.662 108.800 0.073 0.000 2.549 267 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.222 267 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.222 267 G C 0.634 175.561 174.900 0.044 0.000 1.100 267 G CA 1.366 46.504 45.100 0.064 0.000 0.739 267 G HN 0.838 nan 8.290 nan 0.000 0.577 268 D N -1.341 119.077 120.400 0.031 0.000 2.407 268 D HA 0.127 4.767 4.640 -0.000 0.000 0.208 268 D C 2.025 178.332 176.300 0.011 0.000 1.083 268 D CA -0.101 53.910 54.000 0.020 0.000 0.844 268 D CB -0.116 40.692 40.800 0.013 0.000 0.967 268 D HN 0.231 nan 8.370 nan 0.000 0.506 269 R N -0.830 119.675 120.500 0.008 0.000 2.365 269 R HA 0.308 4.648 4.340 -0.000 0.000 0.223 269 R C -0.179 176.106 176.300 -0.025 0.000 0.899 269 R CA 0.163 56.260 56.100 -0.005 0.000 1.059 269 R CB 0.689 30.984 30.300 -0.009 0.000 1.086 269 R HN 0.190 nan 8.270 nan 0.000 0.522 270 C N 0.690 119.983 119.300 -0.012 0.000 3.482 270 C HA 0.344 4.803 4.460 -0.000 0.000 0.208 270 C C 1.107 176.113 174.990 0.026 0.000 1.306 270 C CA -0.806 58.200 59.018 -0.020 0.000 1.254 270 C CB -0.548 27.148 27.740 -0.074 0.000 1.832 270 C HN 0.488 nan 8.230 nan 0.000 0.554 271 R N 0.679 121.196 120.500 0.029 0.000 2.154 271 R HA -0.152 4.188 4.340 -0.000 0.000 0.248 271 R C 2.336 178.670 176.300 0.057 0.000 1.155 271 R CA 1.765 57.890 56.100 0.042 0.000 0.979 271 R CB -0.204 30.117 30.300 0.035 0.000 0.869 271 R HN 0.642 nan 8.270 nan 0.000 0.452 272 S N 0.406 116.149 115.700 0.071 0.000 2.442 272 S HA -0.024 4.446 4.470 -0.000 0.000 0.236 272 S C 1.540 176.192 174.600 0.086 0.000 1.007 272 S CA 0.901 59.161 58.200 0.100 0.000 0.965 272 S CB 0.110 63.404 63.200 0.156 0.000 0.773 272 S HN 0.272 nan 8.310 nan 0.000 0.504 273 L N 0.641 121.894 121.223 0.049 0.000 2.693 273 L HA 0.202 4.542 4.340 -0.000 0.000 0.235 273 L C 0.440 177.332 176.870 0.036 0.000 1.127 273 L CA -0.158 54.684 54.840 0.002 0.000 0.914 273 L CB 0.017 42.042 42.059 -0.058 0.000 1.193 273 L HN 0.084 nan 8.230 nan 0.000 0.502 274 T N 0.724 115.312 114.554 0.057 0.000 2.905 274 T HA 0.171 4.520 4.350 -0.000 0.000 0.299 274 T C 1.284 176.038 174.700 0.091 0.000 1.024 274 T CA 1.179 63.323 62.100 0.074 0.000 1.151 274 T CB 0.723 69.632 68.868 0.068 0.000 0.987 274 T HN 0.593 nan 8.240 nan 0.000 0.535 275 G N 2.763 111.634 108.800 0.118 0.000 2.184 275 G HA2 -0.264 3.695 3.960 -0.000 0.000 0.264 275 G HA3 -0.264 3.695 3.960 -0.000 0.000 0.264 275 G C 0.050 175.092 174.900 0.237 0.000 0.975 275 G CA 0.368 45.566 45.100 0.164 0.000 0.642 275 G HN 0.683 nan 8.290 nan 0.000 0.536 276 K N 1.383 121.866 120.400 0.139 0.000 2.156 276 K HA 0.512 4.832 4.320 -0.000 0.000 0.254 276 K C -2.473 174.086 176.600 -0.068 0.000 0.950 276 K CA -2.040 54.279 56.287 0.052 0.000 0.849 276 K CB 2.292 34.753 32.500 -0.064 0.000 1.100 276 K HN 0.025 nan 8.250 nan 0.000 0.434 277 P HA 0.048 nan 4.420 nan 0.000 0.271 277 P C -1.302 175.885 177.300 -0.188 0.000 1.226 277 P CA -0.078 62.750 63.100 -0.453 0.000 0.765 277 P CB 0.526 31.697 31.700 -0.883 0.000 0.835 278 K N 3.951 124.303 120.400 -0.081 0.000 2.367 278 K HA 0.459 4.779 4.320 -0.000 0.000 0.263 278 K C -0.282 176.259 176.600 -0.097 0.000 1.000 278 K CA -0.544 55.719 56.287 -0.039 0.000 0.891 278 K CB 1.130 33.710 32.500 0.134 0.000 1.117 278 K HN 0.441 nan 8.250 nan 0.000 0.443 279 L N 4.161 125.185 121.223 -0.332 0.000 2.296 279 L HA 0.519 4.859 4.340 -0.000 0.000 0.286 279 L C -0.791 175.747 176.870 -0.554 0.000 1.023 279 L CA -0.826 53.837 54.840 -0.295 0.000 0.812 279 L CB 0.505 42.411 42.059 -0.255 0.000 1.223 279 L HN 0.423 nan 8.230 nan 0.000 0.421 280 F N 3.738 123.583 119.950 -0.175 0.000 2.449 280 F HA 0.519 5.046 4.527 -0.000 0.000 0.342 280 F C 0.137 175.856 175.800 -0.135 0.000 1.127 280 F CA -0.448 57.447 58.000 -0.175 0.000 0.975 280 F CB 1.577 40.513 39.000 -0.107 0.000 1.146 280 F HN 0.234 nan 8.300 nan 0.000 0.444 281 I N 5.353 125.899 120.570 -0.039 0.000 2.330 281 I HA 0.377 4.546 4.170 -0.000 0.000 0.289 281 I C -0.837 175.277 176.117 -0.005 0.000 1.001 281 I CA -0.515 60.763 61.300 -0.037 0.000 1.193 281 I CB 1.180 39.116 38.000 -0.108 0.000 1.345 281 I HN 0.381 nan 8.210 nan 0.000 0.461 282 I N 6.174 126.757 120.570 0.022 0.000 2.354 282 I HA 0.195 4.365 4.170 -0.000 0.000 0.286 282 I C -0.089 176.040 176.117 0.021 0.000 1.007 282 I CA -0.430 60.887 61.300 0.029 0.000 1.167 282 I CB 1.436 39.461 38.000 0.042 0.000 1.320 282 I HN 0.448 nan 8.210 nan 0.000 0.458 283 Q N 6.500 126.310 119.800 0.015 0.000 2.509 283 Q HA 0.821 5.160 4.340 -0.000 0.000 0.230 283 Q C -1.200 174.812 176.000 0.019 0.000 1.089 283 Q CA -0.325 55.486 55.803 0.012 0.000 0.901 283 Q CB 0.954 29.693 28.738 0.002 0.000 1.208 283 Q HN 0.753 nan 8.270 nan 0.000 0.529 284 A N 1.889 124.726 122.820 0.029 0.000 2.608 284 A HA 0.864 5.184 4.320 -0.000 0.000 0.292 284 A C -1.239 176.373 177.584 0.045 0.000 1.066 284 A CA -0.387 51.675 52.037 0.042 0.000 0.676 284 A CB 0.591 19.635 19.000 0.074 0.000 1.277 284 A HN 0.762 nan 8.150 nan 0.000 0.413 285 A N 0.133 122.986 122.820 0.055 0.000 2.386 285 A HA 0.629 4.948 4.320 -0.000 0.000 0.248 285 A C 0.519 178.136 177.584 0.054 0.000 1.082 285 A CA -0.102 51.964 52.037 0.047 0.000 0.789 285 A CB 0.091 19.118 19.000 0.044 0.000 1.025 285 A HN 0.752 nan 8.150 nan 0.000 0.490 286 R N 0.799 121.322 120.500 0.038 0.000 2.690 286 R HA 0.436 4.776 4.340 -0.000 0.000 0.419 286 R C 0.397 176.713 176.300 0.027 0.000 1.090 286 R CA 0.404 56.525 56.100 0.034 0.000 1.064 286 R CB 0.650 30.964 30.300 0.024 0.000 1.391 286 R HN 1.254 nan 8.270 nan 0.000 0.586 287 G N -0.120 108.697 108.800 0.028 0.000 2.340 287 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.282 287 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.282 287 G C 0.062 174.969 174.900 0.011 0.000 1.312 287 G CA -0.134 44.977 45.100 0.018 0.000 0.942 287 G HN 0.007 nan 8.290 nan 0.000 0.495 288 T N -1.985 112.572 114.554 0.004 0.000 3.091 288 T HA 0.409 4.758 4.350 -0.000 0.000 0.277 288 T C 0.257 174.957 174.700 -0.001 0.000 0.996 288 T CA 0.198 62.297 62.100 -0.002 0.000 0.897 288 T CB 0.638 69.501 68.868 -0.008 0.000 1.109 288 T HN 0.419 nan 8.240 nan 0.000 0.534 289 E N 1.558 121.759 120.200 0.001 0.000 2.398 289 E HA 0.364 4.714 4.350 -0.000 0.000 0.263 289 E C -0.418 176.183 176.600 0.001 0.000 1.046 289 E CA -0.055 56.346 56.400 0.001 0.000 0.908 289 E CB 0.884 30.585 29.700 0.002 0.000 0.963 289 E HN 0.515 nan 8.360 nan 0.000 0.431 290 L N 2.020 123.244 121.223 0.000 0.000 2.365 290 L HA 0.271 4.611 4.340 -0.000 0.000 0.273 290 L C 0.194 177.064 176.870 0.001 0.000 1.000 290 L CA -0.857 53.983 54.840 0.001 0.000 0.819 290 L CB 1.896 43.955 42.059 -0.001 0.000 1.284 290 L HN 0.300 nan 8.230 nan 0.000 0.418 291 D N 1.622 122.023 120.400 0.002 0.000 2.316 291 D HA 0.076 4.716 4.640 -0.000 0.000 0.245 291 D C 0.936 177.237 176.300 0.001 0.000 1.171 291 D CA -0.349 53.652 54.000 0.002 0.000 0.856 291 D CB 1.569 42.371 40.800 0.003 0.000 1.090 291 D HN 0.770 nan 8.370 nan 0.000 0.476 292 C N 2.771 122.072 119.300 0.001 0.000 2.456 292 C HA 0.426 4.885 4.460 -0.000 0.000 0.279 292 C C 1.297 176.287 174.990 0.001 0.000 1.427 292 C CA 0.288 59.307 59.018 0.001 0.000 1.778 292 C CB -1.314 26.426 27.740 0.000 0.000 1.842 292 C HN 0.774 nan 8.230 nan 0.000 0.531 293 G N 0.501 109.302 108.800 0.001 0.000 2.829 293 G HA2 0.091 4.051 3.960 -0.000 0.000 0.628 293 G HA3 0.091 4.051 3.960 -0.000 0.000 0.628 293 G C -1.220 173.680 174.900 0.001 0.000 1.412 293 G CA 0.037 45.138 45.100 0.002 0.000 0.864 293 G HN 1.243 nan 8.290 nan 0.000 0.544 294 I N -0.538 120.033 120.570 0.001 0.000 2.769 294 I HA 0.745 4.915 4.170 -0.000 0.000 0.298 294 I C -0.135 175.983 176.117 0.001 0.000 1.128 294 I CA -1.430 59.871 61.300 0.001 0.000 1.031 294 I CB 2.040 40.041 38.000 0.001 0.000 1.235 294 I HN 0.909 nan 8.210 nan 0.000 0.423 295 E N 3.628 123.828 120.200 0.001 0.000 2.383 295 E HA 0.700 5.049 4.350 -0.000 0.000 0.264 295 E C -0.748 175.853 176.600 0.001 0.000 1.050 295 E CA 0.687 57.087 56.400 0.001 0.000 0.896 295 E CB 0.557 30.258 29.700 0.001 0.000 0.982 295 E HN 0.786 nan 8.360 nan 0.000 0.424 296 T N 0.000 114.555 114.554 0.001 0.000 3.816 296 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 296 T CA 0.000 62.101 62.100 0.001 0.000 1.349 296 T CB 0.000 68.869 68.868 0.001 0.000 0.612 296 T HN 0.000 nan 8.240 nan 0.000 0.658